Peak 2 from cnoeabs.peaks (3.75, 3.75, 42.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 2 + QA GLY 2 OK 100 100 - 100 Peak 3 from cnoeabs.peaks (4.61, 4.61, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 Peak 4 from cnoeabs.peaks (3.05, 4.61, 55.75 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TYR 27 - HA HIS 10 far 0 99 0 - 9.4-28.1 HB3 ASP 30 - HA HIS 10 far 0 92 0 - 9.9-30.1 Violated in 0 structures by 0.00 A. Peak 5 from cnoeabs.peaks (3.10, 4.61, 55.75 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-2.9 9=97, 1.8/6=65...(8) HD2 ARG 145 - HA HIS 10 far 5 90 5 - 3.9-40.1 HD3 ARG 145 - HA HIS 10 far 0 89 0 - 5.3-40.8 HB3 ASN 96 - HA HIS 10 far 0 96 0 - 6.9-24.8 HB3 PHE 106 - HA HIS 10 far 0 76 0 - 9.8-31.5 Violated in 1 structures by 0.00 A. Peak 6 from cnoeabs.peaks (4.61, 3.05, 30.06 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 10 + HB2 HIS 10 OK 99 100 100 99 2.2-3.0 3.0=94, 5/1.8=69...(7) HA ASP 16 - HB2 HIS 10 far 0 94 0 - 8.8-20.7 Violated in 2 structures by 0.01 A. Peak 7 from cnoeabs.peaks (3.05, 3.05, 30.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 8 from cnoeabs.peaks (3.10, 3.05, 30.06 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 145 - HB2 HIS 10 far 0 90 0 - 5.7-41.9 HD3 ARG 145 - HB2 HIS 10 far 0 89 0 - 6.9-42.6 HB3 ASN 96 - HB2 HIS 10 far 0 96 0 - 8.2-26.1 Violated in 0 structures by 0.00 A. Peak 9 from cnoeabs.peaks (4.61, 3.10, 30.06 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 10 + HB3 HIS 10 OK 99 100 100 99 2.4-2.9 3.0=99 HA ASP 16 - HB3 HIS 10 far 0 95 0 - 8.9-20.8 Violated in 0 structures by 0.00 A. Peak 10 from cnoeabs.peaks (3.05, 3.10, 30.06 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11 from cnoeabs.peaks (3.10, 3.10, 30.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 12 from cnoeabs.peaks (4.66, 4.66, 52.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 HA GLN 62 + HA GLN 62 OK 75 75 - 100 Peak 13 from cnoeabs.peaks (1.81, 4.66, 52.83 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 145 - HA MET 11 far 4 73 5 - 4.9-37.4 HB3 LYS 24 - HA GLN 62 far 3 59 5 - 4.3-13.5 HB2 MET 11 - HA GLN 62 far 0 76 0 - 5.7-14.2 HB3 LYS 24 - HA MET 11 far 0 87 0 - 6.0-25.7 HB2 LYS 93 - HA MET 11 far 0 65 0 - 6.4-24.5 HB3 MET 68 - HA GLN 62 far 0 72 0 - 9.4-15.0 HB2 LYS 93 - HA GLN 62 far 0 42 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 14 from cnoeabs.peaks (1.96, 4.66, 52.83 ppm; 3.07 A): 1 out of 12 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 PRO 98 - HA MET 11 far 10 97 10 - 3.9-19.1 HB VAL 63 - HA GLN 62 far 6 40 15 - 4.3-5.4 HB3 MET 11 - HA GLN 62 far 4 76 5 - 4.3-12.9 HB2 LYS 61 - HA GLN 62 far 4 74 5 - 4.6-5.8 QE MET 59 - HA MET 11 far 3 65 5 - 4.1-17.3 HB3 PRO 98 - HA GLN 62 far 0 69 0 - 5.4-9.4 HB VAL 63 - HA MET 11 far 0 63 0 - 5.5-17.6 QE MET 59 - HA GLN 62 far 0 42 0 - 6.4-8.9 HB ILE 56 - HA MET 11 far 0 99 0 - 6.5-19.3 HB2 LYS 61 - HA MET 11 far 0 100 0 - 6.6-15.1 HB ILE 56 - HA GLN 62 far 0 73 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 15 from cnoeabs.peaks (2.44, 4.66, 52.83 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-4.2 3.9=100 HG2 MET 11 - HA GLN 62 far 4 76 5 - 5.6-14.6 HG3 GLU 28 - HA GLN 62 far 3 65 5 - 5.5-13.7 HG3 GLU 28 - HA MET 11 far 0 93 0 - 7.8-28.6 HG2 MET 68 - HA MET 11 far 0 97 0 - 9.7-26.6 HG2 MET 68 - HA GLN 62 far 0 70 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 16 from cnoeabs.peaks (2.37, 4.66, 52.83 ppm; 3.48 A): 1 out of 12 assignments used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 2.7-4.1 36=78, 1.8/30=63...(15) HB2 PRO 98 - HA MET 11 far 6 63 10 - 4.3-20.5 HG3 MET 59 - HA GLN 62 far 0 68 0 - 5.6-8.8 HG3 GLN 25 - HA GLN 62 far 0 44 0 - 5.7-12.8 HG2 GLN 25 - HA GLN 62 far 0 68 0 - 6.0-11.1 HG3 MET 59 - HA MET 11 far 0 96 0 - 6.3-18.4 HG2 MET 59 - HA GLN 62 far 0 72 0 - 6.8-8.9 HG2 MET 59 - HA MET 11 far 0 99 0 - 6.8-17.7 HB2 PRO 98 - HA GLN 62 far 0 40 0 - 6.9-10.7 HG3 MET 11 - HA GLN 62 far 0 76 0 - 7.0-15.3 HG2 GLN 25 - HA MET 11 far 0 96 0 - 8.5-21.1 HG3 GLN 25 - HA MET 11 far 0 68 0 - 10.0-21.3 Violated in 6 structures by 0.13 A. Peak 17 from cnoeabs.peaks (2.00, 4.66, 52.83 ppm; 4.38 A): 2 out of 7 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 3.1-3.7 42=100, 43/3.0=88...(13) HB VAL 63 + HA GLN 62 OK 65 68 100 95 4.3-5.4 2.1/8366=79, ~8342=40...(9) QE MET 11 - HA GLN 62 far 11 76 15 - 3.7-9.4 QE MET 59 - HA MET 11 far 9 95 10 - 4.1-17.3 HB VAL 63 - HA MET 11 far 5 96 5 - 5.5-17.6 QE MET 59 - HA GLN 62 far 0 67 0 - 6.4-8.9 HB2 GLN 111 - HA MET 11 far 0 100 0 - 7.7-22.2 Violated in 0 structures by 0.00 A. Peak 18 from cnoeabs.peaks (4.66, 1.81, 32.13 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 62 - HB2 MET 11 far 0 100 0 - 5.7-14.2 HA GLN 111 - HB2 MET 11 far 0 81 0 - 7.7-25.3 HA ARG 55 - HB2 MET 11 far 0 65 0 - 8.4-24.1 Violated in 0 structures by 0.00 A. Peak 19 from cnoeabs.peaks (1.81, 1.81, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 Peak 20 from cnoeabs.peaks (1.96, 1.81, 32.13 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 98 - HB2 MET 11 far 0 97 0 - 4.9-18.9 QE MET 59 - HB2 MET 11 far 0 65 0 - 6.1-17.6 HB2 LYS 61 - HB2 MET 11 far 0 100 0 - 6.4-14.2 HB VAL 63 - HB2 MET 11 far 0 63 0 - 8.1-16.9 HB ILE 56 - HB2 MET 11 far 0 99 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 21 from cnoeabs.peaks (2.44, 1.81, 32.13 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 28 - HB2 MET 11 far 0 93 0 - 9.7-27.2 Violated in 0 structures by 0.00 A. Peak 22 from cnoeabs.peaks (2.37, 1.81, 32.13 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 MET 59 - HB2 MET 11 far 0 96 0 - 6.0-18.8 HB2 PRO 98 - HB2 MET 11 far 0 63 0 - 6.1-20.4 HG2 MET 59 - HB2 MET 11 far 0 99 0 - 7.3-18.2 HG2 GLN 25 - HB2 MET 11 far 0 96 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 23 from cnoeabs.peaks (2.00, 1.81, 32.13 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.7-3.5 43=100, 29/1.8=44...(16) QE MET 59 - HB2 MET 11 far 0 95 0 - 6.1-17.6 HB VAL 63 - HB2 MET 11 far 0 96 0 - 8.1-16.9 HB2 GLN 111 - HB2 MET 11 far 0 100 0 - 9.0-23.5 Violated in 11 structures by 0.05 A. Peak 24 from cnoeabs.peaks (4.66, 1.96, 32.13 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-2.9 3.0=100 HA MET 11 - HB3 PRO 98 far 9 88 10 - 3.9-19.1 HA GLN 62 - HB3 MET 11 far 5 100 5 - 4.3-12.9 HA ASP 32 - HB2 LYS 34 far 0 64 0 - 5.4-8.1 HA GLN 62 - HB3 PRO 98 far 0 87 0 - 5.4-9.4 HA GLN 111 - HB3 MET 11 far 0 81 0 - 7.3-23.9 HA ARG 55 - HB3 MET 11 far 0 65 0 - 8.9-23.2 Violated in 0 structures by 0.00 A. Peak 25 from cnoeabs.peaks (1.81, 1.96, 32.13 ppm; 2.50 A): 3 out of 14 assignments used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 53 61 95 90 2.2-4.1 3.4=40, 1.8/539=21...(38) HD2 LYS 34 + HB2 LYS 34 OK 49 61 90 90 2.0-4.1 3.4=40, 1.8/550=21...(38) HB2 LYS 93 - HB3 PRO 98 far 3 51 5 - 3.5-13.8 HB3 LYS 24 - HB3 PRO 98 far 0 70 0 - 4.7-18.4 HB2 MET 11 - HB3 PRO 98 far 0 88 0 - 4.9-18.9 HD3 LYS 36 - HB2 LYS 34 far 0 87 0 - 5.1-7.7 HB3 MET 68 - HB2 LYS 34 far 0 86 0 - 5.4-14.2 HB2 ARG 124 - HB2 LYS 34 far 0 78 0 - 6.1-24.3 HB3 ARG 145 - HB3 MET 11 far 0 73 0 - 6.2-36.0 HB3 LYS 24 - HB2 LYS 34 far 0 72 0 - 7.3-17.1 HB3 LYS 24 - HB3 MET 11 far 0 87 0 - 7.7-23.0 HB2 LYS 93 - HB3 MET 11 far 0 65 0 - 8.0-21.8 HB3 LEU 72 - HB2 LYS 34 far 0 86 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 26 from cnoeabs.peaks (1.96, 1.96, 32.13 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 89 89 - 100 HB3 PRO 98 + HB3 PRO 98 OK 81 81 - 100 Peak 27 from cnoeabs.peaks (2.44, 1.96, 32.13 ppm; 3.24 A): 1 out of 9 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PRO 33 - HB2 LYS 34 far 13 87 15 - 4.2-6.6 HG2 MET 11 - HB3 PRO 98 far 9 88 10 - 3.9-17.7 HG3 GLU 28 - HB3 PRO 98 far 0 77 0 - 5.5-19.8 HG2 MET 68 - HB2 LYS 34 far 0 84 0 - 6.4-16.1 HG3 GLU 28 - HB3 MET 11 far 0 93 0 - 8.1-26.1 HG2 MET 68 - HB3 PRO 98 far 0 82 0 - 8.9-15.7 QE MET 46 - HB2 LYS 34 far 0 61 0 - 9.3-16.4 HG3 GLU 28 - HB2 LYS 34 far 0 78 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 28 from cnoeabs.peaks (2.37, 1.96, 32.13 ppm; 2.79 A): 2 out of 14 assignments used, quality = 0.99: * HG3 MET 11 + HB3 MET 11 OK 98 100 100 98 2.2-3.0 3.0=81, 16/3.0=34...(16) HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB2 LYS 34 far 9 86 10 - 4.2-7.5 HE2 LYS 123 - HB2 LYS 34 far 6 61 10 - 3.7-22.0 HG3 MET 59 - HB3 PRO 98 far 4 80 5 - 3.9-9.2 HG2 MET 59 - HB3 PRO 98 far 0 84 0 - 4.3-9.0 HG3 MET 59 - HB3 MET 11 far 0 96 0 - 4.5-17.0 HG3 MET 11 - HB3 PRO 98 far 0 88 0 - 4.5-18.7 HG2 MET 59 - HB3 MET 11 far 0 99 0 - 5.7-16.5 HG2 GLN 25 - HB2 LYS 34 far 0 81 0 - 6.2-16.0 HG3 GLN 25 - HB2 LYS 34 far 0 54 0 - 6.3-16.7 HB2 PRO 98 - HB3 MET 11 far 0 63 0 - 6.4-18.8 HG2 GLN 25 - HB3 MET 11 far 0 96 0 - 8.7-19.1 HG3 GLN 25 - HB3 PRO 98 far 0 53 0 - 9.5-18.5 Violated in 0 structures by 0.00 A. Peak 29 from cnoeabs.peaks (2.00, 1.96, 32.13 ppm; 4.11 A): 3 out of 14 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 1.5-3.2 43/1.8=98, 4.2=97...(13) HB2 GLU 37 + HB2 LYS 34 OK 64 83 85 91 3.5-6.7 10515/3.0=34, ~10918=28...(16) HB3 GLU 37 + HB2 LYS 34 OK 34 86 45 90 4.1-7.1 10515/3.0=31, ~10918=28...(13) QE MET 59 - HB3 PRO 98 poor 8 78 45 23 4.0-8.3 1634/2.3=8, 8327/8326=6...(9) QE MET 11 - HB3 PRO 98 lone 2 88 35 6 3.2-12.4 10591/8323=2, 44=2 QE MET 59 - HB3 MET 11 far 0 95 0 - 6.0-16.1 HB3 ARG 124 - HB2 LYS 34 far 0 50 0 - 7.2-22.7 HB VAL 63 - HB3 MET 11 far 0 96 0 - 7.3-16.6 HG3 GLU 122 - HB2 LYS 34 far 0 89 0 - 8.2-25.4 HB2 GLN 111 - HB3 MET 11 far 0 100 0 - 8.4-22.2 HB VAL 63 - HB3 PRO 98 far 0 80 0 - 8.6-12.0 HB3 GLU 90 - HB3 PRO 98 far 0 87 0 - 8.8-16.6 HB3 GLU 75 - HB2 LYS 34 far 0 54 0 - 8.8-24.2 HB2 GLU 90 - HB3 PRO 98 far 0 56 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 30 from cnoeabs.peaks (4.66, 2.44, 31.73 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-4.2 3.9=95, 16/1.8=82...(19) HA ASP 32 - HB3 PRO 33 far 0 64 0 - 5.5-5.8 HA GLN 62 - HG2 MET 11 far 0 100 0 - 5.6-14.6 HA ARG 55 - HG2 MET 11 far 0 65 0 - 6.6-23.4 HA ASP 32 - HG2 MET 68 far 0 66 0 - 8.5-12.9 HG1 THR 110 - HG2 MET 11 far 0 81 0 - 8.5-28.3 HA GLN 111 - HG2 MET 11 far 0 81 0 - 8.6-23.7 HA MET 11 - HG2 MET 68 far 0 91 0 - 9.7-26.6 HA GLN 62 - HG2 MET 68 far 0 91 0 - 9.9-14.0 Violated in 1 structures by 0.02 A. Peak 31 from cnoeabs.peaks (1.81, 2.44, 31.73 ppm; 3.51 A): 4 out of 16 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 88 88 100 100 2.3-3.0 2.9=100 HB3 LYS 24 + HG2 MET 68 OK 32 74 50 87 1.8-12.7 3.0/11372=24, 1981=17...(23) HB3 LEU 72 + HG2 MET 68 OK 22 89 25 99 3.8-8.4 ~9912=28, ~9945=27...(51) HD3 LYS 36 - HB3 PRO 33 poor 19 87 30 73 3.6-7.1 9790/2.3=30, ~10615=12...(17) HD3 LYS 34 - HG2 MET 68 far 6 63 10 - 4.7-15.4 HD3 LYS 34 - HB3 PRO 33 far 6 62 10 - 2.8-7.9 HD2 LYS 34 - HB3 PRO 33 far 3 62 5 - 2.9-7.6 HD2 LYS 34 - HG2 MET 68 far 0 63 0 - 5.4-15.7 HB2 LYS 93 - HG2 MET 68 far 0 54 0 - 6.2-11.0 HB3 ARG 145 - HG2 MET 11 far 0 73 0 - 6.2-35.4 HB2 LYS 93 - HG2 MET 11 far 0 65 0 - 6.4-23.8 HB3 LYS 24 - HG2 MET 11 far 0 87 0 - 7.1-25.0 HB2 ARG 124 - HG2 MET 68 far 0 81 0 - 9.7-14.5 HB3 MET 68 - HB3 PRO 33 far 0 86 0 - 9.7-16.8 HB2 ARG 124 - HB3 PRO 33 far 0 79 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 32 from cnoeabs.peaks (1.96, 2.44, 31.73 ppm; 4.10 A): 2 out of 13 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 34 + HB3 PRO 33 OK 27 89 30 100 4.2-6.6 6164/6158=65, 3.0/464=24...(60) HB3 PRO 98 - HG2 MET 11 far 14 97 15 - 3.9-17.7 HB2 LYS 61 - HG2 MET 11 far 10 100 10 - 3.8-13.8 QE MET 59 - HG2 MET 11 far 3 65 5 - 3.8-16.6 QE MET 59 - HG2 MET 68 far 3 54 5 - 4.2-12.2 HB2 LYS 34 - HG2 MET 68 far 0 91 0 - 6.4-16.1 HB VAL 63 - HG2 MET 11 far 0 63 0 - 6.7-17.4 HB ILE 56 - HG2 MET 11 far 0 99 0 - 7.5-19.3 HB3 PRO 98 - HG2 MET 68 far 0 85 0 - 8.9-15.7 HB3 GLU 75 - HG2 MET 68 far 0 81 0 - 9.0-12.1 HB2 ARG 89 - HG2 MET 11 far 0 60 0 - 9.6-26.3 HB VAL 63 - HG2 MET 68 far 0 52 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 33 from cnoeabs.peaks (2.44, 2.44, 31.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 87 87 - 100 HG2 MET 68 + HG2 MET 68 OK 86 86 - 100 Peak 34 from cnoeabs.peaks (2.37, 2.44, 31.73 ppm; 2.50 A): 1 out of 15 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB3 PRO 33 lone 6 86 45 15 1.8-8.4 1.8/330=3, 3.0/35=3...(8) HB2 PRO 98 - HG2 MET 11 far 0 63 0 - 4.4-19.1 HG3 MET 59 - HG2 MET 11 far 0 96 0 - 4.8-17.5 HG2 GLN 25 - HG2 MET 68 far 0 84 0 - 5.3-11.1 HG3 GLN 25 - HG2 MET 68 far 0 56 0 - 5.4-11.5 HG2 MET 59 - HG2 MET 11 far 0 99 0 - 5.9-16.8 HG3 GLN 25 - HB3 PRO 33 far 0 55 0 - 6.8-17.9 HB ILE 91 - HG2 MET 68 far 0 84 0 - 7.1-9.9 HE2 LYS 123 - HB3 PRO 33 far 0 62 0 - 7.4-25.2 HG3 MET 59 - HG2 MET 68 far 0 84 0 - 7.9-14.3 HG2 MET 59 - HG2 MET 68 far 0 88 0 - 7.9-13.0 HG2 GLN 25 - HB3 PRO 33 far 0 82 0 - 8.5-17.3 HG2 GLN 25 - HG2 MET 11 far 0 96 0 - 9.1-20.7 HB2 PRO 98 - HG2 MET 68 far 0 52 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 35 from cnoeabs.peaks (2.00, 2.44, 31.73 ppm; 3.06 A): 1 out of 11 assignments used, quality = 0.98: * QE MET 11 + HG2 MET 11 OK 98 100 100 98 2.3-3.3 3.3=77, 43/3.0=51...(13) HB2 GLU 37 - HB3 PRO 33 poor 11 83 45 28 2.6-8.8 443/2.3=8, 10515/464=6...(11) HB3 GLU 37 - HB3 PRO 33 poor 6 86 25 26 3.5-10.0 ~443=6, 10515/464=5...(11) QE MET 59 - HG2 MET 11 far 5 95 5 - 3.8-16.6 QE MET 59 - HG2 MET 68 far 4 82 5 - 4.2-12.2 HB VAL 63 - HG2 MET 11 far 0 96 0 - 6.7-17.4 HB2 GLN 111 - HG2 MET 11 far 0 100 0 - 8.2-21.7 HB3 GLU 90 - HG2 MET 68 far 0 91 0 - 8.8-12.6 HB2 GLU 90 - HG2 MET 68 far 0 59 0 - 8.9-12.8 HB3 GLU 75 - HG2 MET 68 far 0 56 0 - 9.0-12.1 HB VAL 63 - HG2 MET 68 far 0 84 0 - 9.7-13.3 Violated in 1 structures by 0.01 A. Peak 36 from cnoeabs.peaks (4.66, 2.37, 31.73 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.7-4.1 16=100, 30/1.8=74...(15) HA GLN 62 - HG3 MET 11 far 0 100 0 - 7.0-15.3 HA ARG 55 - HG3 MET 11 far 0 65 0 - 8.3-24.9 HG1 THR 110 - HG3 MET 11 far 0 81 0 - 9.2-29.9 HA GLN 111 - HG3 MET 11 far 0 81 0 - 9.8-25.4 Violated in 5 structures by 0.05 A. Peak 37 from cnoeabs.peaks (1.81, 2.37, 31.73 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ARG 145 - HG3 MET 11 far 0 73 0 - 6.5-36.7 HB2 LYS 93 - HG3 MET 11 far 0 65 0 - 6.7-23.9 HB3 LYS 24 - HG3 MET 11 far 0 87 0 - 8.8-25.2 Violated in 0 structures by 0.00 A. Peak 38 from cnoeabs.peaks (1.96, 2.37, 31.73 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG3 MET 11 far 5 97 5 - 4.5-18.7 QE MET 59 - HG3 MET 11 far 0 65 0 - 5.0-17.7 HB2 LYS 61 - HG3 MET 11 far 0 100 0 - 5.3-14.4 HB VAL 63 - HG3 MET 11 far 0 63 0 - 8.2-18.2 HB2 ARG 89 - HG3 MET 11 far 0 60 0 - 8.6-27.6 HB ILE 56 - HG3 MET 11 far 0 99 0 - 9.3-20.9 Violated in 0 structures by 0.00 A. Peak 39 from cnoeabs.peaks (2.44, 2.37, 31.73 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 - HG3 MET 11 far 0 93 0 - 10.0-28.5 Violated in 0 structures by 0.00 A. Peak 40 from cnoeabs.peaks (2.37, 2.37, 31.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 41 from cnoeabs.peaks (2.00, 2.37, 31.73 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.9-3.4 3.3=100 QE MET 59 - HG3 MET 11 far 5 95 5 - 5.0-17.7 HB VAL 63 - HG3 MET 11 far 0 96 0 - 8.2-18.2 HB2 GLN 111 - HG3 MET 11 far 0 100 0 - 9.9-23.4 Violated in 0 structures by 0.00 A. Peak 42 from cnoeabs.peaks (4.66, 2.00, 16.64 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.7 17=100, 3.0/43=82...(13) HA GLN 62 - QE MET 11 far 5 100 5 - 3.7-9.4 HA ARG 55 - QE MET 11 far 0 65 0 - 6.1-18.3 HA GLN 111 - QE MET 11 far 0 81 0 - 7.1-19.6 HG1 THR 110 - QE MET 11 far 0 81 0 - 7.9-23.5 Violated in 0 structures by 0.00 A. Peak 43 from cnoeabs.peaks (1.81, 2.00, 16.64 ppm; 5.46 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + QE MET 11 OK 100 100 100 100 1.7-3.5 4.2=100 HB3 LYS 24 - QE MET 11 far 9 87 10 - 5.9-18.0 HB3 ARG 145 - QE MET 11 far 4 73 5 - 6.7-28.5 HB2 LYS 93 - QE MET 11 far 0 65 0 - 7.7-17.6 Violated in 0 structures by 0.00 A. Peak 44 from cnoeabs.peaks (1.96, 2.00, 16.64 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 1.5-3.2 1.8/43=98, 4.2=97...(13) HB2 LYS 61 + QE MET 11 OK 31 100 40 77 3.1-8.8 8005/10590=35...(9) QE MET 59 - QE MET 11 far 10 65 15 - 2.9-12.0 HB3 PRO 98 - QE MET 11 lone 2 97 35 6 3.2-12.4 8323/10591=2, 29=2 HB VAL 63 - QE MET 11 far 0 63 0 - 5.8-12.0 HB ILE 56 - QE MET 11 far 0 99 0 - 6.2-15.2 Violated in 0 structures by 0.00 A. Peak 45 from cnoeabs.peaks (2.44, 2.00, 16.64 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.3 3.3=100 HG3 GLU 28 - QE MET 11 far 0 93 0 - 6.0-20.6 QE MET 46 - QE MET 11 far 0 76 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 46 from cnoeabs.peaks (2.37, 2.00, 16.64 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.9-3.4 3.3=100 HB2 PRO 98 - QE MET 11 far 9 63 15 - 4.0-13.6 HG2 MET 59 - QE MET 11 far 5 99 5 - 2.6-12.6 HG3 MET 59 - QE MET 11 far 5 96 5 - 2.2-12.4 HG2 GLN 25 - QE MET 11 far 0 96 0 - 7.8-15.4 HG3 GLN 25 - QE MET 11 far 0 68 0 - 8.8-15.8 HB ILE 91 - QE MET 11 far 0 96 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 47 from cnoeabs.peaks (2.00, 2.00, 16.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 Peak 48 from cnoeabs.peaks (4.66, 3.58, 50.40 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.1-2.7 49=93, 51/1.8=75...(14) HA GLN 62 - HD2 PRO 12 far 5 100 5 - 3.9-14.7 HA ARG 55 - HD2 PRO 12 far 0 65 0 - 7.1-21.3 HA GLN 111 - HD2 PRO 12 far 0 81 0 - 7.1-22.1 Violated in 0 structures by 0.00 A. Peak 49 from cnoeabs.peaks (3.58, 4.66, 52.83 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HA MET 11 OK 100 100 100 100 2.1-2.7 48=100, 1.8/51=78...(14) HD2 PRO 12 - HA GLN 62 far 4 76 5 - 3.9-14.7 HA2 GLY 31 - HA MET 11 far 0 78 0 - 9.9-31.6 Violated in 0 structures by 0.00 A. Peak 50 from cnoeabs.peaks (4.66, 3.65, 50.40 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.6 51=100, 48/1.8=70...(14) HA GLN 62 - HD3 PRO 12 far 0 100 0 - 5.1-13.4 HA ARG 55 - HD3 PRO 12 far 0 65 0 - 6.0-22.3 HA GLN 111 - HD3 PRO 12 far 0 81 0 - 6.9-23.0 Violated in 0 structures by 0.00 A. Peak 51 from cnoeabs.peaks (3.65, 4.66, 52.83 ppm; 2.83 A): 1 out of 7 assignments used, quality = 0.99: * HD3 PRO 12 + HA MET 11 OK 99 100 100 99 2.3-2.6 50=80, 1.8/48=58...(14) HA LYS 61 - HA GLN 62 far 0 40 0 - 4.4-4.6 HD3 PRO 12 - HA GLN 62 far 0 76 0 - 5.1-13.4 HA LYS 61 - HA MET 11 far 0 63 0 - 7.5-14.6 HA THR 92 - HA MET 11 far 0 99 0 - 8.9-22.6 HA2 GLY 94 - HA MET 11 far 0 98 0 - 9.0-25.4 HA THR 92 - HA GLN 62 far 0 74 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 52 from cnoeabs.peaks (4.33, 3.58, 50.40 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA SER 100 - HD2 PRO 12 far 4 78 5 - 5.1-22.6 HA ILE 56 - HD2 PRO 12 far 0 92 0 - 7.7-19.3 HA ASP 65 - HD2 PRO 12 far 0 60 0 - 9.6-21.1 Violated in 0 structures by 0.00 A. Peak 53 from cnoeabs.peaks (1.76, 3.58, 50.40 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 ARG 55 - HD2 PRO 12 far 0 90 0 - 6.0-21.9 HB3 MET 59 - HD2 PRO 12 far 0 85 0 - 6.6-14.5 HG LEU 95 - HD2 PRO 12 far 0 100 0 - 7.3-22.4 HG2 PRO 57 - HD2 PRO 12 far 0 71 0 - 7.6-18.6 HB3 ARG 35 - HD2 PRO 12 far 0 98 0 - 9.5-28.2 Violated in 2 structures by 0.01 A. Peak 54 from cnoeabs.peaks (2.22, 3.58, 50.40 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 28 - HD2 PRO 12 far 5 100 5 - 5.3-27.8 HG2 GLU 28 - HD2 PRO 12 far 5 100 5 - 5.4-29.3 Violated in 0 structures by 0.00 A. Peak 55 from cnoeabs.peaks (1.92, 3.58, 50.40 ppm; 3.30 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 10 100 10 - 1.9-15.4 HB3 PRO 98 - HD2 PRO 12 far 7 68 10 - 4.4-17.0 HB ILE 101 - HD2 PRO 12 far 4 73 5 - 2.5-19.0 HB2 LYS 24 - HD2 PRO 12 far 0 71 0 - 5.5-26.2 HB2 MET 59 - HD2 PRO 12 far 0 99 0 - 6.0-14.2 HB3 GLN 111 - HD2 PRO 12 far 0 65 0 - 7.0-20.1 HB3 ARG 89 - HD2 PRO 12 far 0 71 0 - 8.8-24.3 Violated in 0 structures by 0.00 A. Peak 56 from cnoeabs.peaks (1.92, 3.58, 50.40 ppm; 3.30 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 10 100 10 - 1.9-15.4 HB3 PRO 98 - HD2 PRO 12 far 6 63 10 - 4.4-17.0 HB ILE 101 - HD2 PRO 12 far 4 78 5 - 2.5-19.0 HB2 LYS 24 - HD2 PRO 12 far 0 76 0 - 5.5-26.2 HB2 MET 59 - HD2 PRO 12 far 0 100 0 - 6.0-14.2 HB3 GLN 111 - HD2 PRO 12 far 0 71 0 - 7.0-20.1 HB3 ARG 89 - HD2 PRO 12 far 0 76 0 - 8.8-24.3 Violated in 0 structures by 0.00 A. Peak 57 from cnoeabs.peaks (3.58, 3.58, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD2 PRO 12 OK 100 100 - 100 Peak 58 from cnoeabs.peaks (3.65, 3.58, 50.40 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 61 - HD2 PRO 12 far 0 63 0 - 6.4-13.1 HA THR 92 - HD2 PRO 12 far 0 99 0 - 7.9-21.2 HA2 GLY 94 - HD2 PRO 12 far 0 98 0 - 8.1-25.6 Violated in 0 structures by 0.00 A. Peak 60 from cnoeabs.peaks (4.33, 3.65, 50.40 ppm; 5.69 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA ILE 56 - HD3 PRO 12 far 5 92 5 - 7.0-20.4 HA SER 100 - HD3 PRO 12 far 4 78 5 - 4.7-23.6 HA ASP 65 - HD3 PRO 12 far 0 60 0 - 8.4-20.0 Violated in 0 structures by 0.00 A. Peak 61 from cnoeabs.peaks (1.76, 3.65, 50.40 ppm; 4.18 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 ARG 55 - HD3 PRO 12 far 5 90 5 - 4.7-21.4 HB3 MET 59 - HD3 PRO 12 far 4 85 5 - 5.2-15.1 HG LEU 95 - HD3 PRO 12 far 0 100 0 - 6.8-23.3 HG2 PRO 57 - HD3 PRO 12 far 0 71 0 - 7.4-19.9 HB3 ARG 35 - HD3 PRO 12 far 0 98 0 - 8.4-27.5 HB3 ARG 144 - HD3 PRO 12 far 0 60 0 - 9.7-37.3 Violated in 0 structures by 0.00 A. Peak 62 from cnoeabs.peaks (2.22, 3.65, 50.40 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 GLU 28 - HD3 PRO 12 far 10 100 10 - 5.2-26.6 HG2 GLU 28 - HD3 PRO 12 far 5 100 5 - 5.6-28.0 Violated in 0 structures by 0.00 A. Peak 63 from cnoeabs.peaks (1.92, 3.65, 50.40 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 101 - HD3 PRO 12 far 11 73 15 - 3.9-19.9 HB3 PRO 98 - HD3 PRO 12 far 10 68 15 - 3.1-18.2 HB2 GLN 62 - HD3 PRO 12 far 10 100 10 - 3.4-13.9 HB2 LYS 24 - HD3 PRO 12 far 7 71 10 - 4.4-24.8 HB2 MET 59 - HD3 PRO 12 far 5 99 5 - 4.6-15.2 HB3 GLN 111 - HD3 PRO 12 far 0 65 0 - 6.5-21.0 HB3 ARG 89 - HD3 PRO 12 far 0 71 0 - 9.8-25.6 Violated in 0 structures by 0.00 A. Peak 64 from cnoeabs.peaks (1.92, 3.65, 50.40 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 101 - HD3 PRO 12 far 12 78 15 - 3.9-19.9 HB2 GLN 62 - HD3 PRO 12 far 10 100 10 - 3.4-13.9 HB3 PRO 98 - HD3 PRO 12 far 9 63 15 - 3.1-18.2 HB2 LYS 24 - HD3 PRO 12 far 8 76 10 - 4.4-24.8 HB2 MET 59 - HD3 PRO 12 far 5 100 5 - 4.6-15.2 HB3 GLN 111 - HD3 PRO 12 far 0 71 0 - 6.5-21.0 HB3 ARG 89 - HD3 PRO 12 far 0 76 0 - 9.8-25.6 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (3.58, 3.65, 50.40 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 31 - HD3 PRO 12 far 0 78 0 - 7.9-30.0 Violated in 0 structures by 0.00 A. Peak 66 from cnoeabs.peaks (3.65, 3.65, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD3 PRO 12 OK 100 100 - 100 Peak 68 from cnoeabs.peaks (4.33, 4.33, 63.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HA PRO 12 OK 100 100 - 100 Peak 69 from cnoeabs.peaks (1.76, 4.33, 63.12 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 MET 59 - HA PRO 12 far 0 85 0 - 6.5-13.7 HB3 ARG 35 - HA PRO 12 far 0 98 0 - 6.5-26.6 HB3 ARG 55 - HA PRO 12 far 0 90 0 - 7.2-21.8 HG LEU 95 - HA PRO 12 far 0 100 0 - 9.9-21.8 Violated in 0 structures by 0.00 A. Peak 70 from cnoeabs.peaks (2.22, 4.33, 63.12 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 28 - HA PRO 12 far 5 100 5 - 3.5-27.4 HB2 GLU 28 - HA PRO 12 far 5 100 5 - 4.4-25.8 Violated in 0 structures by 0.00 A. Peak 71 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 92=100, 8019/4.8=35...(7) HG3 PRO 12 + HA PRO 12 OK 99 100 100 99 3.9-4.0 3.8=96, 1.8/92=75...(7) HB3 PRO 98 - HA PRO 12 poor 14 68 20 - 4.4-17.5 HB2 LYS 24 - HA PRO 12 far 11 71 15 - 2.5-24.9 HB2 GLN 62 - HA PRO 12 lone 3 100 25 10 2.9-14.5 ~1753=2, ~1752=2...(5) HB ILE 101 - HA PRO 12 far 0 73 0 - 5.6-18.9 HB2 MET 59 - HA PRO 12 far 0 99 0 - 6.0-13.7 HB3 GLN 111 - HA PRO 12 far 0 65 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 72 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 92=100, 8019/4.8=35...(7) * HG3 PRO 12 + HA PRO 12 OK 99 100 100 99 3.9-4.0 3.8=96, 1.8/92=75...(7) HB3 PRO 98 - HA PRO 12 poor 13 63 20 - 4.4-17.5 HB2 LYS 24 - HA PRO 12 far 11 76 15 - 2.5-24.9 HB2 GLN 62 - HA PRO 12 lone 3 100 25 10 2.9-14.5 ~1753=2, ~1752=2...(5) HB ILE 101 - HA PRO 12 far 0 78 0 - 5.6-18.9 HB2 MET 59 - HA PRO 12 far 0 100 0 - 6.0-13.7 HB3 GLN 111 - HA PRO 12 far 0 71 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 73 from cnoeabs.peaks (3.58, 4.33, 63.12 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA2 GLY 31 - HA PRO 12 far 0 78 0 - 8.6-29.3 Violated in 0 structures by 0.00 A. Peak 74 from cnoeabs.peaks (3.65, 4.33, 63.12 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA LYS 61 - HA PRO 12 poor 16 63 25 - 3.6-12.9 Violated in 0 structures by 0.00 A. Peak 75 from cnoeabs.peaks (8.35, 4.33, 63.12 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HA PRO 12 OK 100 100 100 100 2.2-3.5 6003=100, 6004/2.3=39...(10) Violated in 6 structures by 0.13 A. Peak 76 from cnoeabs.peaks (4.33, 1.76, 31.89 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA SER 100 - HB2 PRO 12 far 0 78 0 - 7.2-22.3 HA ILE 56 - HB2 PRO 12 far 0 92 0 - 7.5-19.0 HA ASP 65 - HB2 PRO 12 far 0 60 0 - 7.6-19.8 Violated in 0 structures by 0.00 A. Peak 77 from cnoeabs.peaks (1.76, 1.76, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB2 PRO 12 OK 100 100 - 100 Peak 78 from cnoeabs.peaks (2.22, 1.76, 31.89 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 - HB2 PRO 12 far 5 100 5 - 3.4-28.0 HB2 GLU 28 - HB2 PRO 12 far 0 100 0 - 4.3-26.3 Violated in 0 structures by 0.00 A. Peak 79 from cnoeabs.peaks (1.92, 1.76, 31.89 ppm; 2.82 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 15 100 15 - 2.7-14.8 HB3 PRO 98 - HB2 PRO 12 poor 14 68 20 - 3.5-17.1 HB2 LYS 24 - HB2 PRO 12 far 7 71 10 - 1.9-25.4 HB ILE 101 - HB2 PRO 12 far 0 73 0 - 4.7-18.4 HB2 MET 59 - HB2 PRO 12 far 0 99 0 - 4.8-13.6 HB3 GLN 111 - HB2 PRO 12 far 0 65 0 - 8.3-20.7 Violated in 0 structures by 0.00 A. Peak 80 from cnoeabs.peaks (1.92, 1.76, 31.89 ppm; 2.82 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 15 100 15 - 2.7-14.8 HB3 PRO 98 - HB2 PRO 12 poor 13 63 20 - 3.5-17.1 HB2 LYS 24 - HB2 PRO 12 far 8 76 10 - 1.9-25.4 HB ILE 101 - HB2 PRO 12 far 0 78 0 - 4.7-18.4 HB2 MET 59 - HB2 PRO 12 far 0 100 0 - 4.8-13.6 HB3 GLN 111 - HB2 PRO 12 far 0 71 0 - 8.3-20.7 Violated in 0 structures by 0.00 A. Peak 81 from cnoeabs.peaks (3.58, 1.76, 31.89 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HA2 GLY 31 - HB2 PRO 12 far 0 78 0 - 6.6-29.9 Violated in 16 structures by 0.03 A. Peak 82 from cnoeabs.peaks (3.65, 1.76, 31.89 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 61 - HB2 PRO 12 poor 13 63 20 - 2.9-13.6 HA THR 92 - HB2 PRO 12 far 0 99 0 - 8.3-21.0 HA2 GLY 94 - HB2 PRO 12 far 0 98 0 - 8.4-25.1 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (8.35, 1.76, 31.89 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 PRO 12 OK 100 100 100 100 1.7-4.3 3.9=100 Violated in 1 structures by 0.01 A. Peak 84 from cnoeabs.peaks (4.33, 2.22, 31.89 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA ASP 65 - HB3 PRO 12 far 0 60 0 - 7.5-18.1 HA SER 100 - HB3 PRO 12 far 0 78 0 - 8.1-20.7 HA ILE 56 - HB3 PRO 12 far 0 92 0 - 8.8-17.7 Violated in 0 structures by 0.00 A. Peak 85 from cnoeabs.peaks (1.76, 2.22, 31.89 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HB3 PRO 12 far 0 85 0 - 4.6-12.5 HB3 ARG 35 - HB3 PRO 12 far 0 98 0 - 6.3-25.1 HB3 ARG 55 - HB3 PRO 12 far 0 90 0 - 7.5-19.9 HG LEU 95 - HB3 PRO 12 far 0 100 0 - 7.7-20.4 HG2 PRO 57 - HB3 PRO 12 far 0 71 0 - 9.4-17.0 HG LEU 39 - HB3 PRO 12 far 0 93 0 - 9.9-24.9 Violated in 0 structures by 0.00 A. Peak 86 from cnoeabs.peaks (2.22, 2.22, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB3 PRO 12 OK 100 100 - 100 Peak 87 from cnoeabs.peaks (1.92, 2.22, 31.89 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 98 - HB3 PRO 12 far 7 68 10 - 2.3-15.4 HB2 MET 59 - HB3 PRO 12 far 5 99 5 - 4.5-12.0 HB2 LYS 24 - HB3 PRO 12 far 4 71 5 - 3.2-23.7 HB2 GLN 62 - HB3 PRO 12 lone 2 100 35 6 1.9-13.1 HB ILE 101 - HB3 PRO 12 far 0 73 0 - 6.0-16.7 HB3 GLN 111 - HB3 PRO 12 far 0 65 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 88 from cnoeabs.peaks (1.92, 2.22, 31.89 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 - HB3 PRO 12 far 6 63 10 - 2.3-15.4 HB2 MET 59 - HB3 PRO 12 far 5 100 5 - 4.5-12.0 HB2 LYS 24 - HB3 PRO 12 far 4 76 5 - 3.2-23.7 HB2 GLN 62 - HB3 PRO 12 lone 2 100 35 6 1.9-13.1 HB ILE 101 - HB3 PRO 12 far 0 78 0 - 6.0-16.7 HB3 GLN 111 - HB3 PRO 12 far 0 71 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 89 from cnoeabs.peaks (3.58, 2.22, 31.89 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HA2 GLY 31 - HB3 PRO 12 far 0 78 0 - 7.7-28.2 Violated in 0 structures by 0.00 A. Peak 90 from cnoeabs.peaks (3.65, 2.22, 31.89 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HA LYS 61 - HB3 PRO 12 poor 16 63 50 50 2.4-11.9 ~11047=33, 6009/6005=10...(7) HA2 GLY 94 - HB3 PRO 12 far 0 98 0 - 8.9-23.5 HA THR 92 - HB3 PRO 12 far 0 99 0 - 9.0-19.6 Violated in 0 structures by 0.00 A. Peak 91 from cnoeabs.peaks (8.35, 2.22, 31.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB3 PRO 12 OK 100 100 100 100 1.5-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 92 from cnoeabs.peaks (4.33, 1.92, 27.30 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: * HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA SER 100 - HG3 PRO 12 far 0 78 0 - 5.6-21.6 HA SER 100 - HG2 PRO 12 far 0 78 0 - 6.5-20.7 HA ILE 56 - HG3 PRO 12 far 0 91 0 - 6.9-18.8 HA ILE 56 - HG2 PRO 12 far 0 92 0 - 7.1-19.2 HA ASP 65 - HG3 PRO 12 far 0 60 0 - 7.1-20.2 HA TYR 70 - HG13 ILE 83 far 0 72 0 - 7.6-10.0 HA ASP 65 - HG2 PRO 12 far 0 60 0 - 8.5-19.0 Violated in 0 structures by 0.00 A. Peak 93 from cnoeabs.peaks (1.76, 1.92, 27.30 ppm; 2.86 A): 3 out of 22 assignments used, quality = 1.00: * HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 70 70 100 100 3.0-3.0 3.0=89, 6910/6913=30...(24) HB3 MET 59 - HG3 PRO 12 far 0 84 0 - 4.7-14.2 HB3 MET 59 - HG2 PRO 12 far 0 85 0 - 5.0-12.5 HB3 ARG 55 - HG2 PRO 12 far 0 90 0 - 5.8-19.3 HG LEU 95 - HG2 PRO 12 far 0 100 0 - 6.0-20.9 HG LEU 95 - HG3 PRO 12 far 0 100 0 - 6.3-21.7 HB3 ARG 55 - HG3 PRO 12 far 0 90 0 - 6.6-20.1 HG3 ARG 140 - HG13 ILE 83 far 0 55 0 - 6.8-10.8 HG2 PRO 57 - HG3 PRO 12 far 0 70 0 - 6.8-18.7 HB3 ARG 35 - HG3 PRO 12 far 0 98 0 - 7.6-27.3 HB2 GLU 81 - HG13 ILE 83 far 0 53 0 - 7.6-8.9 HG2 PRO 57 - HG2 PRO 12 far 0 71 0 - 7.8-17.8 HG LEU 95 - HG13 ILE 83 far 0 72 0 - 8.2-15.3 HB3 ARG 144 - HG13 ILE 83 far 0 36 0 - 8.3-19.8 HB3 ARG 144 - HG2 PRO 52 far 0 44 0 - 8.3-27.4 HB3 ARG 35 - HG2 PRO 12 far 0 98 0 - 8.4-26.1 HB2 ARG 49 - HG2 PRO 52 far 0 67 0 - 9.1-10.2 HG LEU 72 - HG2 PRO 12 far 0 68 0 - 9.3-26.9 HG LEU 72 - HG3 PRO 12 far 0 68 0 - 9.5-28.6 HG LEU 39 - HG3 PRO 12 far 0 93 0 - 9.7-26.5 Violated in 0 structures by 0.00 A. Peak 94 from cnoeabs.peaks (2.22, 1.92, 27.30 ppm; 3.25 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 28 - HG2 PRO 12 far 5 100 5 - 3.0-25.0 HB2 GLU 28 - HG3 PRO 12 far 5 100 5 - 4.0-26.5 HG2 GLU 28 - HG2 PRO 12 far 5 100 5 - 3.6-26.6 HG2 GLU 28 - HG3 PRO 12 far 5 100 5 - 4.4-28.2 HB2 MET 46 - HG2 PRO 52 far 0 57 0 - 5.7-10.0 HB2 MET 113 - HG13 ILE 83 far 0 47 0 - 5.7-9.5 Violated in 0 structures by 0.00 A. Peak 95 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 75 75 - 100 HG13 ILE 83 + HG13 ILE 83 OK 66 66 - 100 Peak 96 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 72 72 - 100 HG13 ILE 83 + HG13 ILE 83 OK 68 68 - 100 Reference assignment not found: HG3 PRO 12 - HG2 PRO 12 Peak 97 from cnoeabs.peaks (3.58, 1.92, 27.30 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA2 GLY 31 - HG3 PRO 12 far 0 78 0 - 6.9-30.1 HA2 GLY 31 - HG2 PRO 12 far 0 78 0 - 8.5-28.5 Violated in 0 structures by 0.00 A. Peak 98 from cnoeabs.peaks (3.65, 1.92, 27.30 ppm; 3.26 A): 3 out of 10 assignments used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 53 53 100 100 2.1-2.5 3.8=65, 2539/2.1=50...(25) HA LYS 61 - HG2 PRO 12 far 3 63 5 - 4.7-11.8 HA LYS 61 - HG3 PRO 12 far 3 62 5 - 4.7-13.5 HA THR 92 - HG3 PRO 12 far 0 99 0 - 6.6-21.1 HA2 GLY 94 - HG2 PRO 12 far 0 98 0 - 6.7-23.4 HA THR 92 - HG2 PRO 12 far 0 99 0 - 7.2-19.3 HA2 GLY 94 - HG3 PRO 12 far 0 98 0 - 7.5-25.1 HA THR 92 - HG13 ILE 83 far 0 70 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 99 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.7-5.0 6004/2.3=98, 6005/2.3=98...(11) H ASP 13 + HG3 PRO 12 OK 100 100 100 100 3.3-5.8 6004/2.3=98, 6005/2.3=98...(11) H GLY 78 - HG13 ILE 83 far 0 70 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 100 from cnoeabs.peaks (4.33, 1.92, 27.30 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HA SER 100 - HG3 PRO 12 far 0 78 0 - 5.6-21.6 HA SER 100 - HG2 PRO 12 far 0 77 0 - 6.5-20.7 HA ILE 56 - HG3 PRO 12 far 0 92 0 - 6.9-18.8 HA ILE 56 - HG2 PRO 12 far 0 91 0 - 7.1-19.2 HA ASP 65 - HG3 PRO 12 far 0 60 0 - 7.1-20.2 HA TYR 70 - HG13 ILE 83 far 0 77 0 - 7.6-10.0 HA ASP 65 - HG2 PRO 12 far 0 59 0 - 8.5-19.0 Violated in 0 structures by 0.00 A. Peak 101 from cnoeabs.peaks (1.76, 1.92, 27.30 ppm; 2.86 A): 3 out of 22 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 75 75 100 100 3.0-3.0 3.0=90, 6910/6913=31...(25) HB3 MET 59 - HG3 PRO 12 far 0 85 0 - 4.7-14.2 HB3 MET 59 - HG2 PRO 12 far 0 84 0 - 5.0-12.5 HB3 ARG 55 - HG2 PRO 12 far 0 89 0 - 5.8-19.3 HG LEU 95 - HG2 PRO 12 far 0 100 0 - 6.0-20.9 HG LEU 95 - HG3 PRO 12 far 0 100 0 - 6.3-21.7 HB3 ARG 55 - HG3 PRO 12 far 0 90 0 - 6.6-20.1 HG3 ARG 140 - HG13 ILE 83 far 0 59 0 - 6.8-10.8 HG2 PRO 57 - HG3 PRO 12 far 0 71 0 - 6.8-18.7 HB3 ARG 35 - HG3 PRO 12 far 0 98 0 - 7.6-27.3 HB2 GLU 81 - HG13 ILE 83 far 0 57 0 - 7.6-8.9 HG2 PRO 57 - HG2 PRO 12 far 0 70 0 - 7.8-17.8 HG LEU 95 - HG13 ILE 83 far 0 77 0 - 8.2-15.3 HB3 ARG 144 - HG13 ILE 83 far 0 39 0 - 8.3-19.8 HB3 ARG 144 - HG2 PRO 52 far 0 39 0 - 8.3-27.4 HB3 ARG 35 - HG2 PRO 12 far 0 97 0 - 8.4-26.1 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 9.1-10.2 HG LEU 72 - HG2 PRO 12 far 0 67 0 - 9.3-26.9 HG LEU 72 - HG3 PRO 12 far 0 68 0 - 9.5-28.6 HG LEU 39 - HG3 PRO 12 far 0 93 0 - 9.7-26.5 Violated in 0 structures by 0.00 A. Peak 102 from cnoeabs.peaks (2.22, 1.92, 27.30 ppm; 3.25 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 28 - HG3 PRO 12 far 5 100 5 - 4.0-26.5 HB2 GLU 28 - HG2 PRO 12 far 5 100 5 - 3.0-25.0 HG2 GLU 28 - HG3 PRO 12 far 5 100 5 - 4.4-28.2 HG2 GLU 28 - HG2 PRO 12 far 5 99 5 - 3.6-26.6 HB2 MET 46 - HG2 PRO 52 far 0 51 0 - 5.7-10.0 HB2 MET 113 - HG13 ILE 83 far 0 51 0 - 5.7-9.5 Violated in 0 structures by 0.00 A. Peak 103 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 71 71 - 100 HG2 PRO 52 + HG2 PRO 52 OK 68 68 - 100 Reference assignment not found: HG2 PRO 12 - HG3 PRO 12 Peak 104 from cnoeabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 73 73 - 100 HG2 PRO 52 + HG2 PRO 52 OK 65 65 - 100 Peak 105 from cnoeabs.peaks (3.58, 1.92, 27.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 31 - HG3 PRO 12 far 0 78 0 - 6.9-30.1 HA2 GLY 31 - HG2 PRO 12 far 0 77 0 - 8.5-28.5 Violated in 0 structures by 0.00 A. Peak 106 from cnoeabs.peaks (3.65, 1.92, 27.30 ppm; 3.26 A): 3 out of 10 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 57 57 100 100 2.1-2.5 3.8=65, 2539/2.1=50...(25) HA LYS 61 - HG3 PRO 12 far 3 63 5 - 4.7-13.5 HA LYS 61 - HG2 PRO 12 far 3 62 5 - 4.7-11.8 HA THR 92 - HG3 PRO 12 far 0 99 0 - 6.6-21.1 HA2 GLY 94 - HG2 PRO 12 far 0 97 0 - 6.7-23.4 HA THR 92 - HG2 PRO 12 far 0 99 0 - 7.2-19.3 HA2 GLY 94 - HG3 PRO 12 far 0 98 0 - 7.5-25.1 HA THR 92 - HG13 ILE 83 far 0 75 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG3 PRO 12 OK 100 100 100 100 3.3-5.8 6004/2.3=98, 6005/2.3=98...(11) H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.7-5.0 6004/2.3=98, 6005/2.3=98...(11) H GLY 78 - HG13 ILE 83 far 0 75 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 108 from cnoeabs.peaks (8.35, 4.49, 53.68 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 109 from cnoeabs.peaks (4.49, 4.49, 53.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 13 + HA ASP 13 OK 100 100 - 100 Peak 110 from cnoeabs.peaks (2.52, 4.49, 53.68 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 16 - HA ASP 13 far 3 63 5 - 4.7-10.7 Violated in 0 structures by 0.00 A. Peak 111 from cnoeabs.peaks (2.68, 4.49, 53.68 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 96 0 - 5.7-11.1 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (8.14, 4.49, 53.68 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 14 + HA ASP 13 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 113 from cnoeabs.peaks (8.35, 2.52, 40.83 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.8-3.9 6011=100, 6012/1.8=81...(4) Violated in 2 structures by 0.02 A. Peak 114 from cnoeabs.peaks (4.49, 2.52, 40.83 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 - HB2 ASP 13 poor 13 71 35 51 4.0-6.0 3.0/117=32, ~122=9...(6) Violated in 0 structures by 0.00 A. Peak 115 from cnoeabs.peaks (2.52, 2.52, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB2 ASP 13 OK 100 100 - 100 Peak 116 from cnoeabs.peaks (2.68, 2.52, 40.83 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + HB2 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB2 ASP 13 far 5 96 5 - 3.0-12.4 Violated in 0 structures by 0.00 A. Peak 117 from cnoeabs.peaks (8.14, 2.52, 40.83 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: * H HIS 14 + HB2 ASP 13 OK 99 100 100 99 1.7-4.6 4.5=95, 4.6/6011=59...(7) Violated in 3 structures by 0.01 A. Peak 118 from cnoeabs.peaks (8.35, 2.68, 40.83 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.3-3.9 3.8=100 H ASP 13 - HB3 ASP 16 far 4 86 5 - 4.3-10.6 Violated in 1 structures by 0.00 A. Peak 119 from cnoeabs.peaks (4.49, 2.68, 40.83 ppm; 3.33 A): 2 out of 7 assignments used, quality = 1.00: * HA ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 115 + HB3 TYR 115 OK 76 76 100 100 2.9-3.0 2.9=100 HA HIS 14 - HB3 ASP 13 poor 10 71 30 46 4.5-6.1 ~117=23, 3.0/122=16...(5) HA HIS 14 - HB3 ASP 16 far 0 55 0 - 5.2-9.3 HA ASP 13 - HB3 ASP 16 far 0 86 0 - 5.7-11.1 HA SER 44 - HB3 TYR 115 far 0 67 0 - 8.3-11.5 HA3 GLY 31 - HB3 ASP 16 far 0 55 0 - 9.3-25.9 Violated in 0 structures by 0.00 A. Peak 120 from cnoeabs.peaks (2.52, 2.68, 40.83 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 13 + HB3 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 16 + HB3 ASP 16 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HB3 ASP 16 far 4 86 5 - 3.0-12.4 HB2 ASP 16 - HB3 ASP 13 far 0 63 0 - 4.3-12.3 Violated in 0 structures by 0.00 A. Peak 121 from cnoeabs.peaks (2.68, 2.68, 40.83 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 13 + HB3 ASP 13 OK 100 100 - 100 HB3 TYR 115 + HB3 TYR 115 OK 94 94 - 100 HB3 ASP 16 + HB3 ASP 16 OK 79 79 - 100 HB2 ASP 137 + HB2 ASP 137 OK 61 61 - 100 Peak 122 from cnoeabs.peaks (8.14, 2.68, 40.83 ppm; 4.15 A): 3 out of 4 assignments used, quality = 1.00: * H HIS 14 + HB3 ASP 13 OK 97 100 100 97 2.1-4.5 4.5=76, 117/1.8=68...(6) H TYR 115 + HB3 TYR 115 OK 78 78 100 100 2.5-3.1 4.0=100 H SER 138 + HB2 ASP 137 OK 64 64 100 100 2.4-3.9 7778=95, 7779/1.8=94...(21) H HIS 14 - HB3 ASP 16 far 4 86 5 - 3.5-9.2 Violated in 0 structures by 0.00 A. Peak 124 from cnoeabs.peaks (4.52, 4.52, 55.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 14 + HA HIS 14 OK 100 100 - 100 Peak 125 from cnoeabs.peaks (2.93, 4.52, 55.94 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.2-3.0 125=100, 1.8/126=66...(9) HE2 LYS 61 - HA HIS 14 far 5 99 5 - 3.7-11.2 HE3 LYS 61 - HA HIS 14 far 0 99 0 - 4.2-12.4 Violated in 17 structures by 0.15 A. Peak 126 from cnoeabs.peaks (2.99, 4.52, 55.94 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 2.4-3.0 136=100, 1.8/130=61...(9) HB3 TYR 27 - HA HIS 14 far 0 78 0 - 6.5-18.6 Violated in 19 structures by 0.38 A. Peak 127 from cnoeabs.peaks (6.90, 4.52, 55.94 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.97: * HD2 HIS 14 + HA HIS 14 OK 97 100 100 97 2.4-3.9 5501=71, 133/125=68, 139/136=65 HE21 GLN 22 - HA HIS 14 far 5 100 5 - 2.7-27.9 HE21 GLN 25 - HA HIS 14 far 0 100 0 - 6.4-15.1 HZ PHE 23 - HA HIS 14 far 0 87 0 - 6.9-24.9 HE21 GLN 111 - HA HIS 14 far 0 95 0 - 7.7-20.1 H LEU 29 - HA HIS 14 far 0 96 0 - 9.7-19.8 Violated in 16 structures by 0.13 A. Peak 130 from cnoeabs.peaks (4.52, 2.93, 30.32 ppm; 2.65 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.2-3.0 125=100, 136/1.8=68...(9) HA ASP 13 - HB2 HIS 14 far 0 70 0 - 4.2-6.4 HA GLU 28 - HB2 HIS 14 far 0 57 0 - 6.6-23.3 Violated in 17 structures by 0.09 A. Peak 131 from cnoeabs.peaks (2.93, 2.93, 30.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB2 HIS 14 OK 100 100 - 100 Peak 132 from cnoeabs.peaks (2.99, 2.93, 30.32 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 - HB2 HIS 14 far 0 78 0 - 5.9-20.3 HE2 LYS 36 - HB2 HIS 14 far 0 75 0 - 9.8-28.0 Violated in 0 structures by 0.00 A. Peak 133 from cnoeabs.peaks (6.90, 2.93, 30.32 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HD2 HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.7-4.0 133=100, 139/1.8=74, 127/125=58 HE21 GLN 22 - HB2 HIS 14 far 10 100 10 - 2.8-27.0 HZ PHE 23 - HB2 HIS 14 far 9 86 10 - 4.5-26.7 HE21 GLN 25 - HB2 HIS 14 far 0 99 0 - 5.5-16.8 H LEU 29 - HB2 HIS 14 far 0 95 0 - 7.7-21.8 Violated in 4 structures by 0.09 A. Peak 136 from cnoeabs.peaks (4.52, 2.99, 30.32 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.4-3.0 126=100, 125/1.8=61...(9) HA ASP 13 - HB3 HIS 14 far 7 71 10 - 3.8-6.6 HA GLU 28 - HB3 HIS 14 far 0 57 0 - 7.4-22.0 Violated in 19 structures by 0.38 A. Peak 137 from cnoeabs.peaks (2.93, 2.99, 30.32 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 - HB3 HIS 14 far 5 99 5 - 3.9-12.3 HE3 LYS 61 - HB3 HIS 14 far 0 99 0 - 4.8-12.3 HB3 PHE 67 - HB3 HIS 14 far 0 71 0 - 8.8-22.9 HE3 LYS 93 - HB3 HIS 14 far 0 94 0 - 8.9-23.3 HE2 LYS 93 - HB3 HIS 14 far 0 76 0 - 9.1-24.9 HD2 ARG 35 - HB3 HIS 14 far 0 92 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 138 from cnoeabs.peaks (2.99, 2.99, 30.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB3 HIS 14 OK 100 100 - 100 Peak 139 from cnoeabs.peaks (6.90, 2.99, 30.32 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.98: * HD2 HIS 14 + HB3 HIS 14 OK 98 100 100 98 2.8-4.0 139=85, 133/1.8=64, 127/136=53 HE21 GLN 22 - HB3 HIS 14 far 10 100 10 - 2.9-27.3 HE21 GLN 25 - HB3 HIS 14 far 5 100 5 - 3.9-15.7 HZ PHE 23 - HB3 HIS 14 far 0 87 0 - 5.0-25.3 H LEU 29 - HB3 HIS 14 far 0 96 0 - 8.1-20.5 HE21 GLN 111 - HB3 HIS 14 far 0 94 0 - 10.0-20.8 Violated in 18 structures by 0.75 A. Peak 141 from cnoeabs.peaks (8.46, 3.75, 45.33 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: H GLY 15 + HA3 GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 * H GLY 15 + HA2 GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 142 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 * HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Peak 143 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Reference assignment not found: HA3 GLY 15 - HA2 GLY 15 Peak 144 from cnoeabs.peaks (8.10, 3.75, 45.33 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: H ASP 16 + HA3 GLY 15 OK 100 100 100 100 2.1-3.6 3.5=100 * H ASP 16 + HA2 GLY 15 OK 100 100 100 100 2.1-3.6 3.5=100 H ASN 96 - HA3 GLY 15 far 0 89 0 - 8.6-18.8 Violated in 0 structures by 0.00 A. Peak 145 from cnoeabs.peaks (8.46, 3.75, 45.33 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 15 + HA3 GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 15 + HA2 GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 146 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Reference assignment not found: HA2 GLY 15 - HA3 GLY 15 Peak 147 from cnoeabs.peaks (3.75, 3.75, 45.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 Peak 148 from cnoeabs.peaks (8.10, 3.75, 45.33 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 16 + HA3 GLY 15 OK 100 100 100 100 2.1-3.6 3.5=100 H ASP 16 + HA2 GLY 15 OK 100 100 100 100 2.1-3.6 3.5=100 H ASN 96 - HA3 GLY 15 far 0 89 0 - 8.6-18.8 Violated in 0 structures by 0.00 A. Peak 149 from cnoeabs.peaks (8.10, 4.62, 53.91 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 87 + HA LEU 87 OK 58 58 100 100 2.7-2.9 3.0=100 H ASN 96 - HA ASP 16 far 0 89 0 - 9.9-21.0 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (4.62, 4.62, 53.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASP 16 + HA ASP 16 OK 100 100 - 100 HA ARG 124 + HA ARG 124 OK 80 80 - 100 HA LEU 87 + HA LEU 87 OK 70 70 - 100 Peak 151 from cnoeabs.peaks (2.55, 4.62, 53.91 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 16 + HA ASP 16 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ASP 13 - HA ASP 16 far 0 63 0 - 5.5-12.2 HG3 MET 68 - HA ARG 124 far 0 70 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 152 from cnoeabs.peaks (2.70, 4.62, 53.91 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 - HA ARG 124 far 0 45 0 - 4.7-8.3 HB3 ASP 13 - HA ASP 16 far 0 96 0 - 5.2-11.4 HB3 CYS 121 - HA ARG 124 far 0 74 0 - 7.7-8.4 HB2 ASP 32 - HA ARG 124 far 0 81 0 - 8.0-22.6 HB2 ASN 84 - HA LEU 87 far 0 64 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 153 from cnoeabs.peaks (7.84, 4.62, 53.91 ppm; 3.31 A): 1 out of 6 assignments used, quality = 0.80: * H TRP 17 + HA ASP 16 OK 80 100 100 80 2.1-3.6 3.6=80, 4.0/4201=2 H ARG 55 - HA ASP 16 far 0 100 0 - 5.9-19.1 H LEU 26 - HA ASP 16 far 0 97 0 - 7.0-18.0 H TYR 27 - HA ASP 16 far 0 87 0 - 7.2-18.5 H TYR 119 - HA ARG 124 far 0 67 0 - 9.1-10.6 H GLY 94 - HA LEU 87 far 0 48 0 - 9.2-11.6 Violated in 3 structures by 0.03 A. Peak 154 from cnoeabs.peaks (8.10, 2.55, 40.90 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.1-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 155 from cnoeabs.peaks (4.62, 2.55, 40.90 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.2-2.9 3.0=100 HA HIS 10 - HB2 ASP 16 far 0 96 0 - 6.4-19.5 Violated in 0 structures by 0.00 A. Peak 156 from cnoeabs.peaks (2.55, 2.55, 40.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB2 ASP 16 OK 100 100 - 100 Peak 157 from cnoeabs.peaks (2.70, 2.55, 40.90 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + HB2 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB2 ASP 16 far 0 96 0 - 4.3-12.3 Violated in 0 structures by 0.00 A. Peak 159 from cnoeabs.peaks (8.10, 2.70, 40.90 ppm; 4.52 A): 2 out of 5 assignments used, quality = 1.00: * H ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.4-3.8 4.0=100 H TYR 115 + HB3 TYR 115 OK 65 65 100 100 2.5-3.1 4.0=100 H ASP 16 - HB3 ASP 13 far 9 86 10 - 5.6-9.5 H ASN 96 - HB3 TYR 115 far 0 80 0 - 9.0-17.7 H ASN 96 - HB3 ASP 13 far 0 71 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 160 from cnoeabs.peaks (4.62, 2.70, 40.90 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: * HA ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 111 + HB3 TYR 115 OK 20 78 40 65 3.5-6.4 10178/2.5=35...(6) HA ASP 16 - HB3 ASP 13 far 0 86 0 - 5.2-11.4 HA ASN 139 - HB2 ASP 137 far 0 41 0 - 7.4-8.3 HA HIS 10 - HB3 ASP 16 far 0 96 0 - 7.9-19.7 HA HIS 10 - HB3 ASP 13 far 0 79 0 - 7.9-12.6 HG1 THR 110 - HB2 ASP 137 far 0 53 0 - 7.9-11.5 HG1 THR 110 - HB3 TYR 115 far 0 78 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (2.55, 2.70, 40.90 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 16 + HB3 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 13 + HB3 ASP 13 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HB3 ASP 16 far 3 63 5 - 3.0-12.4 HB2 ASP 16 - HB3 ASP 13 far 0 86 0 - 4.3-12.3 Violated in 0 structures by 0.00 A. Peak 162 from cnoeabs.peaks (2.70, 2.70, 40.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 16 + HB3 ASP 16 OK 100 100 - 100 HB3 TYR 115 + HB3 TYR 115 OK 93 93 - 100 HB3 ASP 13 + HB3 ASP 13 OK 79 79 - 100 HB2 ASP 137 + HB2 ASP 137 OK 68 68 - 100 Peak 165 from cnoeabs.peaks (4.81, 4.81, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HA TRP 17 OK 100 100 - 100 Peak 175 from cnoeabs.peaks (4.81, 3.15, 30.04 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HB2 TRP 17 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 176 from cnoeabs.peaks (3.15, 3.15, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HB2 TRP 17 OK 100 100 - 100 Peak 177 from cnoeabs.peaks (3.29, 3.15, 30.04 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB2 TRP 17 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 186 from cnoeabs.peaks (3.15, 3.29, 30.04 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 17 + HB3 TRP 17 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 55 - HB3 TRP 17 far 0 65 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 187 from cnoeabs.peaks (3.29, 3.29, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB3 TRP 17 OK 100 100 - 100 Peak 194 from cnoeabs.peaks (1.14, 1.14, 21.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 18 + QG2 THR 18 OK 100 100 - 100 QG2 THR 92 + QG2 THR 92 OK 30 30 - 100 Peak 195 from cnoeabs.peaks (4.04, 4.04, 58.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 25 + HA GLN 25 OK 100 100 - 100 Peak 196 from cnoeabs.peaks (2.17, 4.04, 58.58 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 29 + HA GLN 25 OK 21 98 25 88 1.3-7.3 9769/4.8=20...(24) HB3 PRO 57 - HA GLN 25 far 0 89 0 - 7.9-16.1 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (2.10, 4.04, 58.58 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 8 76 10 - 4.4-6.5 HB3 GLN 62 - HA GLN 25 far 3 65 5 - 4.8-9.7 HB3 LYS 36 - HA GLN 25 far 0 100 0 - 7.0-13.5 HG2 PRO 33 - HA GLN 25 far 0 100 0 - 9.5-17.7 HB3 LYS 61 - HA GLN 25 far 0 78 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 198 from cnoeabs.peaks (2.38, 4.04, 58.58 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 25 + HA GLN 25 OK 98 100 100 98 2.4-4.2 3.9=92, 3.5/201=43...(13) HG3 GLN 25 + HA GLN 25 OK 90 92 100 98 2.3-4.2 3.9=92, 3.5/201=43...(12) HG2 MET 59 - HA GLN 25 far 0 100 0 - 5.5-13.4 HG3 MET 59 - HA GLN 25 far 0 100 0 - 5.7-13.0 HB ILE 91 - HA GLN 25 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 199 from cnoeabs.peaks (2.40, 4.04, 58.58 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 25 + HA GLN 25 OK 98 100 100 98 2.3-4.2 3.9=90, 3.5/201=43...(12) HG2 GLN 25 + HA GLN 25 OK 91 93 100 98 2.4-4.2 3.9=90, 3.5/201=43...(12) HG2 MET 68 - HA GLN 25 poor 18 60 30 - 3.6-10.5 HG2 MET 59 - HA GLN 25 far 0 87 0 - 5.5-13.4 HG3 MET 59 - HA GLN 25 far 0 93 0 - 5.7-13.0 HB ILE 91 - HA GLN 25 far 0 93 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 200 from cnoeabs.peaks (6.89, 4.04, 58.58 ppm; 4.83 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 1.7-5.4 1.7/201=91, 5.5=67...(20) H LEU 29 + HA GLN 25 OK 79 89 90 99 1.6-7.3 6115/11460=58...(24) HD2 HIS 14 - HA GLN 25 far 5 100 5 - 5.8-20.0 HE21 GLN 22 - HA GLN 25 far 5 99 5 - 3.1-13.9 HZ PHE 23 - HA GLN 25 far 0 95 0 - 6.6-13.0 HE21 GLN 111 - HA GLN 25 far 0 99 0 - 8.2-17.5 Violated in 1 structures by 0.01 A. Peak 201 from cnoeabs.peaks (7.50, 4.04, 58.58 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.90: * HE22 GLN 25 + HA GLN 25 OK 90 100 100 90 1.6-5.6 5.5=47, 1.7/200=36...(8) HE22 GLN 62 - HA GLN 25 far 3 68 5 - 2.8-13.0 H TYR 70 - HA GLN 25 far 0 97 0 - 6.0-11.9 Violated in 13 structures by 0.44 A. Peak 202 from cnoeabs.peaks (7.83, 4.04, 58.58 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 26 + HA GLN 25 OK 100 100 100 100 2.5-3.6 3.6=100 H TYR 27 + HA GLN 25 OK 79 99 85 94 3.1-5.8 3.1/11460=52, 210/2.9=22...(23) H TRP 17 - HA GLN 25 far 5 97 5 - 4.5-16.9 H GLY 94 - HA GLN 25 far 0 92 0 - 7.4-14.1 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (4.04, 2.17, 28.45 ppm; 3.80 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 26 + HB2 GLN 25 OK 44 63 75 93 4.4-6.2 2.9/10916=20, 219/2.9=18...(31) HA LYS 24 - HB2 GLN 25 poor 18 89 20 - 4.7-6.5 HA VAL 63 - HB2 GLN 25 far 13 89 15 - 4.5-12.5 HD2 PRO 33 - HB2 GLN 25 far 0 98 0 - 6.1-15.8 HA GLU 81 - HB3 LYS 86 far 0 56 0 - 9.1-10.3 HB THR 107 - HB2 GLN 25 far 0 68 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 204 from cnoeabs.peaks (2.17, 2.17, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HB2 GLN 25 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 68 68 - 100 Peak 205 from cnoeabs.peaks (2.10, 2.17, 28.45 ppm; 2.71 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 GLN 25 far 3 65 5 - 3.3-11.2 HB2 LEU 26 - HB2 GLN 25 far 0 76 0 - 5.4-7.5 HB3 LYS 36 - HB2 GLN 25 far 0 100 0 - 5.9-15.5 HG2 PRO 33 - HB2 GLN 25 far 0 100 0 - 8.2-17.3 HG3 PRO 33 - HB2 GLN 25 far 0 99 0 - 8.2-17.8 HB3 LYS 61 - HB2 GLN 25 far 0 78 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (2.38, 2.17, 28.45 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 92 92 100 100 2.2-3.0 2.9=100 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 5.6-15.2 HG2 MET 59 - HB2 GLN 25 far 0 100 0 - 5.9-15.6 HB ILE 91 - HB3 LYS 86 far 0 78 0 - 8.9-10.8 HG3 MET 11 - HB2 GLN 25 far 0 97 0 - 9.9-23.3 Violated in 0 structures by 0.00 A. Peak 207 from cnoeabs.peaks (2.40, 2.17, 28.45 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 93 93 100 100 2.2-3.0 2.9=100 HG2 MET 68 - HB2 GLN 25 far 0 60 0 - 5.5-12.1 HG3 MET 59 - HB2 GLN 25 far 0 93 0 - 5.6-15.2 HG2 MET 59 - HB2 GLN 25 far 0 87 0 - 5.9-15.6 HB ILE 91 - HB3 LYS 86 far 0 68 0 - 8.9-10.8 QE MET 46 - HB2 GLN 25 far 0 90 0 - 9.5-17.1 HG3 MET 11 - HB2 GLN 25 far 0 68 0 - 9.9-23.3 Violated in 0 structures by 0.00 A. Peak 210 from cnoeabs.peaks (7.83, 2.17, 28.45 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 26 + HB2 GLN 25 OK 100 100 100 100 1.6-4.6 4.6=100 H TYR 27 + HB2 GLN 25 OK 88 99 90 98 2.8-6.3 ~11460=36, 4.6/11462=35...(20) H TRP 17 - HB2 GLN 25 far 10 97 10 - 4.8-15.3 H GLY 94 - HB2 GLN 25 far 0 92 0 - 8.3-14.6 H ARG 55 - HB2 GLN 25 far 0 95 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (4.04, 2.10, 28.45 ppm; 3.74 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 PRO 118 + HG2 PRO 118 OK 45 45 100 100 2.3-3.0 2.3=100 HA VAL 63 + HB3 GLN 25 OK 35 89 40 98 4.2-13.2 3.2/9829=65, ~9830=35...(26) HA LYS 24 - HB3 GLN 25 poor 13 89 25 59 4.7-6.4 11347/4.6=21...(16) HA LEU 26 - HB3 GLN 25 poor 13 63 20 - 4.3-6.2 HD2 PRO 33 - HB3 GLN 25 far 0 98 0 - 5.7-15.1 HA LYS 123 - HG2 PRO 118 far 0 42 0 - 9.2-12.5 HB THR 107 - HB3 GLN 25 far 0 68 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 212 from cnoeabs.peaks (2.17, 2.10, 28.45 ppm; 2.65 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 118 + HG2 PRO 118 OK 33 33 100 100 1.8-1.8 1.8=100 HG2 PRO 129 - HG2 PRO 118 poor 12 62 20 - 2.4-7.8 HG LEU 29 - HB3 GLN 25 far 10 98 10 - 3.5-8.6 HB2 GLN 133 - HG2 PRO 118 far 4 44 10 - 3.3-8.9 HB2 MET 46 - HG2 PRO 118 far 0 35 0 - 4.2-9.6 HB3 GLN 133 - HG2 PRO 118 far 0 45 0 - 4.4-10.0 HB3 PRO 57 - HB3 GLN 25 far 0 89 0 - 5.9-18.4 HB2 MET 113 - HG2 PRO 118 far 0 35 0 - 6.2-10.3 Violated in 0 structures by 0.00 A. Peak 213 from cnoeabs.peaks (2.10, 2.10, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 25 + HB3 GLN 25 OK 100 100 - 100 HG2 PRO 118 + HG2 PRO 118 OK 63 63 - 100 Peak 214 from cnoeabs.peaks (2.38, 2.10, 28.45 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 92 92 100 100 2.2-3.0 2.9=100 HG3 MET 59 - HB3 GLN 25 far 0 100 0 - 5.2-15.7 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 5.9-16.1 HG2 MET 46 - HG2 PRO 118 far 0 67 0 - 6.0-11.3 HB2 GLN 47 - HG2 PRO 118 far 0 35 0 - 8.3-14.2 HG3 MET 11 - HB3 GLN 25 far 0 97 0 - 9.8-23.5 Violated in 0 structures by 0.00 A. Peak 215 from cnoeabs.peaks (2.40, 2.10, 28.45 ppm; 3.54 A): 3 out of 14 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 25 + HB3 GLN 25 OK 93 93 100 100 2.2-3.0 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 53 53 100 100 2.3-3.0 2.3=100 QE MET 46 - HG2 PRO 118 far 5 55 10 - 3.0-9.1 HG3 GLN 133 - HG2 PRO 118 far 3 50 5 - 4.1-11.8 HG2 GLN 133 - HG2 PRO 118 far 2 49 5 - 4.4-11.1 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 5.2-12.2 HG3 MET 59 - HB3 GLN 25 far 0 93 0 - 5.2-15.7 HG2 MET 59 - HB3 GLN 25 far 0 87 0 - 5.9-16.1 HG2 MET 46 - HG2 PRO 118 far 0 59 0 - 6.0-11.3 HG3 GLN 47 - HG2 PRO 118 far 0 42 0 - 9.2-14.0 HG2 GLN 47 - HG2 PRO 118 far 0 42 0 - 9.2-14.6 HG3 MET 11 - HB3 GLN 25 far 0 68 0 - 9.8-23.5 QE MET 46 - HB3 GLN 25 far 0 90 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (7.83, 2.10, 28.45 ppm; 4.39 A): 3 out of 8 assignments used, quality = 1.00: * H LEU 26 + HB3 GLN 25 OK 100 100 100 100 1.4-4.6 4.6=85, 10895/4.0=45...(27) H TYR 27 + HB3 GLN 25 OK 86 99 90 96 3.4-6.5 210/1.8=33, ~11460=32...(22) H TYR 119 + HG2 PRO 118 OK 29 35 100 83 1.8-5.2 7466/1.8=33, 7467/2.3=30...(10) H TRP 17 - HB3 GLN 25 far 5 97 5 - 5.8-16.4 H ALA 135 - HG2 PRO 118 far 0 40 0 - 7.6-13.4 H GLY 94 - HB3 GLN 25 far 0 92 0 - 7.7-14.6 H SER 44 - HG2 PRO 118 far 0 61 0 - 8.3-14.7 H ARG 55 - HB3 GLN 25 far 0 95 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (4.04, 2.38, 33.89 ppm; 4.15 A): 4 out of 12 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.4-4.2 3.9=100 HA GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.3-4.2 3.9=100 HA LEU 26 + HG2 GLN 25 OK 51 63 85 96 2.9-6.4 4.8/198=22, 203/2.9=21...(32) HA LEU 26 + HG3 GLN 25 OK 39 41 100 94 2.9-5.6 203/2.9=21, 4.8/198=20...(32) HA LYS 24 - HG2 GLN 25 far 13 89 15 - 4.6-7.3 HA LYS 24 - HG3 GLN 25 poor 12 62 20 - 3.4-7.6 HA VAL 63 - HG2 GLN 25 far 9 89 10 - 5.5-10.7 HD2 PRO 33 - HG3 GLN 25 far 0 73 0 - 6.2-17.0 HA VAL 63 - HG3 GLN 25 far 0 62 0 - 6.2-12.4 HD2 PRO 33 - HG2 GLN 25 far 0 98 0 - 7.3-16.2 HA GLU 37 - HG3 GLN 25 far 0 53 0 - 8.2-15.4 HA GLU 37 - HG2 GLN 25 far 0 78 0 - 8.8-16.8 Violated in 0 structures by 0.00 A. Peak 220 from cnoeabs.peaks (2.17, 2.38, 33.89 ppm; 3.66 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.2-3.0 2.9=100 HG LEU 29 + HG2 GLN 25 OK 29 98 30 98 3.5-7.8 2.1/10532=45...(32) HG LEU 29 + HG3 GLN 25 OK 28 73 40 97 2.3-9.1 ~10532=29, ~9778=28...(32) HB3 PRO 57 - HG2 GLN 25 far 0 89 0 - 7.5-16.1 HB3 PRO 57 - HG3 GLN 25 far 0 62 0 - 7.8-17.6 Violated in 0 structures by 0.00 A. Peak 221 from cnoeabs.peaks (2.10, 2.38, 33.89 ppm; 3.63 A): 3 out of 14 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.2-3.0 2.9=100 HB2 LEU 26 + HG2 GLN 25 OK 26 76 40 86 3.3-7.8 3.0/219=21, ~227=14...(31) HB2 LEU 26 - HG3 GLN 25 poor 19 51 45 83 3.6-7.0 3.0/227=16, ~219=14...(31) HB3 LYS 36 - HG2 GLN 25 far 10 100 10 - 4.1-15.9 HB3 LYS 36 - HG3 GLN 25 far 8 76 10 - 3.8-14.2 HB3 GLN 62 - HG2 GLN 25 far 3 65 5 - 4.4-10.6 HB3 GLN 62 - HG3 GLN 25 far 2 43 5 - 4.4-11.3 HG3 PRO 33 - HG3 GLN 25 far 0 74 0 - 7.5-18.8 HG2 PRO 33 - HG2 GLN 25 far 0 100 0 - 7.5-17.4 HG2 PRO 33 - HG3 GLN 25 far 0 76 0 - 8.1-18.2 HG3 PRO 33 - HG2 GLN 25 far 0 99 0 - 8.5-18.2 HB VAL 53 - HG3 GLN 25 far 0 77 0 - 9.8-17.4 HB VAL 53 - HG2 GLN 25 far 0 100 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 222 from cnoeabs.peaks (2.38, 2.38, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 25 + HG2 GLN 25 OK 100 100 - 100 HG3 GLN 25 + HG3 GLN 25 OK 65 65 - 100 Peak 223 from cnoeabs.peaks (2.40, 2.38, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: HG2 GLN 25 + HG2 GLN 25 OK 93 93 - 100 HG3 GLN 25 + HG3 GLN 25 OK 77 77 - 100 Reference assignment not found: HG3 GLN 25 - HG2 GLN 25 Peak 226 from cnoeabs.peaks (7.83, 2.38, 33.89 ppm; 6.74 A): 4 out of 10 assignments used, quality = 1.00: * H LEU 26 + HG2 GLN 25 OK 100 100 100 100 1.1-5.7 10895/4.9=71, 3.6/198=52...(29) H TYR 27 + HG2 GLN 25 OK 99 99 100 99 2.4-6.2 210/2.9=46, 3.6/219=45...(18) H LEU 26 + HG3 GLN 25 OK 77 77 100 100 1.2-5.2 10895/4.9=71, 3.6/198=48...(30) H TYR 27 + HG3 GLN 25 OK 74 74 100 99 1.6-5.9 210/2.9=46, 202/3.9=43...(19) H TRP 17 - HG3 GLN 25 poor 14 71 20 - 6.0-17.5 H TRP 17 - HG2 GLN 25 lone 1 96 25 2 4.4-16.9 H GLY 94 - HG2 GLN 25 far 0 92 0 - 8.7-15.2 H ARG 55 - HG2 GLN 25 far 0 94 0 - 9.1-16.3 H GLY 94 - HG3 GLN 25 far 0 65 0 - 9.3-14.6 H ARG 55 - HG3 GLN 25 far 0 68 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (4.04, 2.40, 33.89 ppm; 4.23 A): 4 out of 12 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-4.2 3.9=100 HA GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.4-4.2 3.9=100 HA LEU 26 + HG3 GLN 25 OK 60 63 100 96 2.9-5.6 4.8/199=23, 203/2.9=21...(31) HA LEU 26 + HG2 GLN 25 OK 36 44 85 96 2.9-6.4 4.8/199=22, 203/2.9=21...(32) HA LYS 24 - HG3 GLN 25 poor 18 89 20 - 3.4-7.6 HA LYS 24 - HG2 GLN 25 far 10 65 15 - 4.6-7.3 HA VAL 63 - HG2 GLN 25 far 7 65 10 - 5.5-10.7 HD2 PRO 33 - HG3 GLN 25 far 0 98 0 - 6.2-17.0 HA VAL 63 - HG3 GLN 25 far 0 89 0 - 6.2-12.4 HD2 PRO 33 - HG2 GLN 25 far 0 76 0 - 7.3-16.2 HA GLU 37 - HG3 GLN 25 far 0 78 0 - 8.2-15.4 HA GLU 37 - HG2 GLN 25 far 0 56 0 - 8.8-16.8 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (2.17, 2.40, 33.89 ppm; 3.50 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-3.0 2.9=100 HG LEU 29 + HG3 GLN 25 OK 33 98 35 95 2.3-9.1 ~10532=26, ~9778=25...(32) HG LEU 29 - HG2 GLN 25 poor 19 76 25 - 3.5-7.8 HB3 PRO 57 - HG2 GLN 25 far 0 65 0 - 7.5-16.1 HB3 PRO 57 - HG3 GLN 25 far 0 89 0 - 7.8-17.6 Violated in 0 structures by 0.00 A. Peak 229 from cnoeabs.peaks (2.10, 2.40, 33.89 ppm; 3.53 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-3.0 2.9=100 HB2 LEU 26 - HG2 GLN 25 poor 19 54 35 - 3.3-7.8 HB2 LEU 26 - HG3 GLN 25 poor 19 76 30 82 3.6-7.0 3.0/227=19, ~219=13...(31) HB3 LYS 36 - HG3 GLN 25 far 10 100 10 - 3.8-14.2 HB3 LYS 36 - HG2 GLN 25 far 8 79 10 - 4.1-15.9 HB3 GLN 62 - HG3 GLN 25 far 3 65 5 - 4.4-11.3 HB3 GLN 62 - HG2 GLN 25 far 2 46 5 - 4.4-10.6 HG3 PRO 33 - HG3 GLN 25 far 0 99 0 - 7.5-18.8 HG2 PRO 33 - HG2 GLN 25 far 0 80 0 - 7.5-17.4 HG2 PRO 33 - HG3 GLN 25 far 0 100 0 - 8.1-18.2 HG3 PRO 33 - HG2 GLN 25 far 0 78 0 - 8.5-18.2 HB VAL 53 - HG3 GLN 25 far 0 100 0 - 9.8-17.4 HB VAL 53 - HG2 GLN 25 far 0 80 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 230 from cnoeabs.peaks (2.38, 2.40, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: HG3 GLN 25 + HG3 GLN 25 OK 92 92 - 100 HG2 GLN 25 + HG2 GLN 25 OK 81 81 - 100 Reference assignment not found: HG2 GLN 25 - HG3 GLN 25 Peak 231 from cnoeabs.peaks (2.40, 2.40, 33.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 25 + HG3 GLN 25 OK 100 100 - 100 HG2 GLN 25 + HG2 GLN 25 OK 70 70 - 100 Peak 234 from cnoeabs.peaks (7.83, 2.40, 33.89 ppm; 5.35 A): 4 out of 10 assignments used, quality = 1.00: * H LEU 26 + HG3 GLN 25 OK 100 100 100 100 1.2-5.2 10895/4.9=52, 3.6/199=44...(30) H TYR 27 + HG3 GLN 25 OK 97 99 100 98 1.6-5.9 210/2.9=38, 3.6/227=38...(20) H LEU 26 + HG2 GLN 25 OK 81 81 100 100 1.1-5.7 10895/4.9=52, 3.6/199=42...(29) H TYR 27 + HG2 GLN 25 OK 76 78 100 97 2.4-6.2 210/2.9=38, 202/3.9=35...(18) H TRP 17 - HG2 GLN 25 far 11 74 15 - 4.4-16.9 H TRP 17 - HG3 GLN 25 far 10 97 10 - 6.0-17.5 H GLY 94 - HG2 GLN 25 far 0 69 0 - 8.7-15.2 H ARG 55 - HG2 GLN 25 far 0 72 0 - 9.1-16.3 H GLY 94 - HG3 GLN 25 far 0 92 0 - 9.3-14.6 H ARG 55 - HG3 GLN 25 far 0 95 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 235 from cnoeabs.peaks (7.83, 4.07, 57.28 ppm; 4.32 A): 3 out of 9 assignments used, quality = 1.00: * H LEU 26 + HA LEU 26 OK 100 100 100 100 2.5-2.9 2.9=100 H TYR 27 + HA LEU 26 OK 99 99 100 100 3.3-3.6 3.6=100 H ALA 135 + HA LEU 132 OK 47 48 100 100 3.3-3.7 2.9/4586=82, 7728=58...(22) H LEU 26 - HA LYS 34 far 0 99 0 - 6.9-13.6 H TYR 27 - HA LYS 34 far 0 98 0 - 7.2-12.6 H TYR 119 - HA LEU 132 far 0 42 0 - 7.7-11.6 H GLY 94 - HA LEU 26 far 0 92 0 - 9.1-13.0 H TRP 17 - HA LEU 26 far 0 97 0 - 9.2-20.5 H THR 110 - HA LEU 132 far 0 77 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 236 from cnoeabs.peaks (4.07, 4.07, 57.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HA LEU 26 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 99 99 - 100 HA LEU 132 + HA LEU 132 OK 76 76 - 100 Peak 237 from cnoeabs.peaks (2.07, 4.07, 57.28 ppm; 3.69 A): 5 out of 19 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 35 + HA LYS 34 OK 83 90 100 93 4.6-5.0 ~6174=26, ~6172=26...(25) HA ARG 35 + HA LEU 26 OK 53 92 65 89 2.0-10.4 3.9/10544=25, 253/3.0=22...(23) HG2 PRO 33 + HA LYS 34 OK 50 64 80 99 4.0-5.9 ~6158=28, ~433=27...(39) HB2 GLU 131 + HA LEU 132 OK 31 67 50 93 3.9-5.6 8752/8748=52...(15) HB2 LEU 26 - HA LYS 34 poor 20 99 20 - 4.6-15.2 HG3 PRO 33 - HA LYS 34 poor 18 88 20 - 4.3-6.3 HB3 GLN 25 - HA LEU 26 poor 15 76 20 - 4.3-6.2 HG2 PRO 118 - HA LEU 132 far 3 67 5 - 5.1-11.5 HG2 PRO 33 - HA LEU 26 far 3 65 5 - 5.1-15.7 HB3 LYS 36 - HA LEU 26 far 0 87 0 - 5.6-11.8 HG3 PRO 33 - HA LEU 26 far 0 90 0 - 5.7-16.3 HB3 LYS 36 - HA LYS 34 far 0 85 0 - 5.8-8.0 HB2 PRO 129 - HA LEU 132 far 0 77 0 - 7.1-8.8 HB3 GLN 62 - HA LEU 26 far 0 100 0 - 8.1-14.3 HB3 GLN 25 - HA LYS 34 far 0 74 0 - 8.8-16.1 HG2 GLU 122 - HA LYS 34 far 0 99 0 - 9.0-25.9 HD2 ARG 49 - HA LEU 132 far 0 77 0 - 9.3-14.5 HG2 GLU 122 - HA LEU 132 far 0 76 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 238 from cnoeabs.peaks (1.64, 4.07, 57.28 ppm; 3.68 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 34 + HA LYS 34 OK 98 98 100 100 3.4-4.2 4.0=80, 6167/3.0=69...(36) HG3 LYS 34 - HA LEU 26 far 15 99 15 - 2.8-13.4 HB3 LEU 26 - HA LYS 34 far 10 99 10 - 4.7-15.0 HG13 ILE 136 - HA LEU 132 far 6 61 10 - 4.3-6.7 HB2 MET 68 - HA LEU 26 poor 6 68 30 29 3.6-8.3 10842/10851=9...(7) HD2 LYS 24 - HA LEU 26 far 0 99 0 - 5.9-9.7 HB3 LEU 64 - HA LEU 26 far 0 85 0 - 7.4-13.0 HG2 ARG 124 - HA LYS 34 far 0 64 0 - 8.5-21.6 HB2 PRO 57 - HA LEU 26 far 0 93 0 - 8.5-15.5 HG2 ARG 140 - HA LEU 132 far 0 59 0 - 8.7-10.9 HG2 ARG 124 - HA LEU 132 far 0 44 0 - 9.1-13.9 HB2 MET 68 - HA LYS 34 far 0 66 0 - 9.3-13.9 HD3 LYS 93 - HA LEU 26 far 0 92 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 239 from cnoeabs.peaks (1.69, 4.07, 57.28 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 3.1-4.2 4.3=100 HB2 LEU 95 - HA LEU 26 poor 15 76 20 - 4.3-12.4 HB2 MET 68 - HA LEU 26 poor 15 65 65 36 3.6-8.3 247/3.0=12, 279/3.8=8...(7) HG LEU 26 - HA LYS 34 far 15 99 15 - 5.0-13.4 HB3 LEU 95 - HA LEU 26 far 0 93 0 - 5.9-12.1 HB VAL 71 - HA LEU 26 far 0 76 0 - 6.6-10.0 HB VAL 71 - HA LYS 34 far 0 74 0 - 8.0-16.1 HG2 ARG 124 - HA LYS 34 far 0 66 0 - 8.5-21.6 HG LEU 97 - HA LEU 26 far 0 100 0 - 8.9-16.9 HG2 ARG 124 - HA LEU 132 far 0 46 0 - 9.1-13.9 HB2 MET 68 - HA LYS 34 far 0 64 0 - 9.3-13.9 HD2 LYS 86 - HA LEU 132 far 0 70 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 240 from cnoeabs.peaks (1.18, 4.07, 57.28 ppm; 3.60 A): 2 out of 12 assignments used, quality = 0.99: * QD1 LEU 26 + HA LEU 26 OK 99 100 100 99 2.1-4.1 4.0=74, 8075/8060=31...(29) QD1 LEU 26 + HA LYS 34 OK 39 99 50 78 3.6-10.4 268=28, 10584/3.0=17...(19) HG13 ILE 56 - HA LEU 26 far 4 81 5 - 5.0-11.1 HG12 ILE 56 - HA LEU 26 far 0 78 0 - 5.2-10.6 QD1 LEU 69 - HA LEU 26 far 0 95 0 - 5.8-10.9 QG2 THR 92 - HA LEU 26 far 0 71 0 - 8.1-13.7 QD1 LEU 69 - HA LEU 132 far 0 69 0 - 8.5-12.6 HG13 ILE 56 - HA LYS 34 far 0 79 0 - 8.6-15.9 HB3 LEU 108 - HA LEU 26 far 0 99 0 - 8.9-16.2 QD1 LEU 69 - HA LYS 34 far 0 93 0 - 9.3-15.4 HB2 LEU 72 - HA LEU 26 far 0 95 0 - 9.4-12.8 HG12 ILE 56 - HA LYS 34 far 0 76 0 - 9.6-16.2 Violated in 6 structures by 0.06 A. Peak 241 from cnoeabs.peaks (1.08, 4.07, 57.28 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.7-4.1 3.8=100 HG2 ARG 35 + HA LEU 26 OK 82 100 85 97 2.2-10.9 1.8/10544=45, 276=35...(28) HG2 ARG 35 - HA LYS 34 far 15 99 15 - 4.8-7.8 QD2 LEU 26 - HA LYS 34 far 0 99 0 - 6.0-12.7 QG2 VAL 53 - HA LEU 26 far 0 81 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 242 from cnoeabs.peaks (7.82, 4.07, 57.28 ppm; 4.30 A): 2 out of 7 assignments used, quality = 1.00: * H TYR 27 + HA LEU 26 OK 100 100 100 100 3.3-3.6 3.6=100 H LEU 26 + HA LEU 26 OK 99 99 100 100 2.5-2.9 2.9=100 H LEU 26 - HA LYS 34 far 0 98 0 - 6.9-13.6 H TYR 27 - HA LYS 34 far 0 99 0 - 7.2-12.6 H GLY 94 - HA LEU 26 far 0 99 0 - 9.1-13.0 H TRP 17 - HA LEU 26 far 0 87 0 - 9.2-20.5 H THR 110 - HA LEU 132 far 0 77 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 243 from cnoeabs.peaks (7.83, 2.07, 41.95 ppm; 5.37 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.1-3.8 3.9=100 H TYR 27 + HB2 LEU 26 OK 99 99 100 100 2.7-4.4 4.6=100 H GLY 94 - HB2 LEU 26 far 0 92 0 - 8.6-14.6 H TRP 17 - HB2 LEU 26 far 0 97 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 244 from cnoeabs.peaks (4.07, 2.07, 41.95 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLN 25 + HB2 LEU 26 OK 62 63 100 98 4.4-6.5 276/3.1=28, 3.6/6081=25...(35) HA LYS 34 + HB2 LEU 26 OK 41 100 45 91 4.6-15.2 268/3.2=25, 4.0/246=20...(19) HA LYS 24 + HB2 LEU 26 OK 33 97 45 75 4.2-8.8 11347/3.9=52...(10) HD2 PRO 33 - HB2 LEU 26 far 4 85 5 - 4.4-15.9 HD3 PRO 33 - HB2 LEU 26 far 4 76 5 - 2.7-16.2 Violated in 0 structures by 0.00 A. Peak 245 from cnoeabs.peaks (2.07, 2.07, 41.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 26 + HB2 LEU 26 OK 100 100 - 100 Peak 246 from cnoeabs.peaks (1.64, 2.07, 41.95 ppm; 4.51 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 34 + HB2 LEU 26 OK 50 99 55 92 3.8-15.2 270/3.2=20, 10968=19...(29) HB2 MET 68 - HB2 LEU 26 poor 13 68 35 54 1.7-9.3 ~11628=9, 278/3.1=8...(15) HB3 LEU 64 - HB2 LEU 26 far 0 85 0 - 6.7-12.7 HD2 LYS 24 - HB2 LEU 26 far 0 99 0 - 6.8-11.5 HB2 PRO 57 - HB2 LEU 26 far 0 93 0 - 7.3-14.6 HG2 ARG 124 - HB2 LEU 26 far 0 65 0 - 8.2-17.3 HG LEU 108 - HB2 LEU 26 far 0 63 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 247 from cnoeabs.peaks (1.69, 2.07, 41.95 ppm; 4.32 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 68 - HB2 LEU 26 poor 12 65 35 53 1.7-9.3 239/3.0=9, 279/3.1=9...(15) HB3 LEU 95 - HB2 LEU 26 far 9 93 10 - 5.1-12.6 HB2 LEU 95 - HB2 LEU 26 far 8 76 10 - 5.0-13.6 HB VAL 71 - HB2 LEU 26 far 8 76 10 - 5.2-11.3 HG2 ARG 124 - HB2 LEU 26 far 0 68 0 - 8.2-17.3 HG LEU 97 - HB2 LEU 26 far 0 100 0 - 9.6-17.0 HB ILE 58 - HB2 LEU 26 far 0 96 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 248 from cnoeabs.peaks (1.18, 2.07, 41.95 ppm; 5.31 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.9-3.0 3.2=100 HG12 ILE 56 + HB2 LEU 26 OK 27 78 35 100 3.6-9.9 ~10595=62, ~10597=59...(38) HG13 ILE 56 - HB2 LEU 26 poor 16 81 20 - 3.9-10.5 QD1 LEU 69 - HB2 LEU 26 poor 7 95 25 29 5.7-10.2 ~2025=6, ~2033=5...(7) QG2 THR 92 - HB2 LEU 26 far 0 71 0 - 7.0-14.7 HB2 LEU 72 - HB2 LEU 26 far 0 95 0 - 7.5-13.7 HB3 LEU 108 - HB2 LEU 26 far 0 99 0 - 9.0-16.9 Violated in 0 structures by 0.00 A. Peak 249 from cnoeabs.peaks (1.08, 2.07, 41.95 ppm; 5.05 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.1-3.2 3.1=100 HG2 ARG 35 + HB2 LEU 26 OK 85 100 85 100 2.6-12.8 257/1.8=42, 612=41...(38) QG2 VAL 53 - HB2 LEU 26 far 0 81 0 - 7.4-12.2 HG13 ILE 91 - HB2 LEU 26 far 0 65 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 250 from cnoeabs.peaks (7.82, 2.07, 41.95 ppm; 5.37 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 27 + HB2 LEU 26 OK 100 100 100 100 2.7-4.4 4.6=100 H LEU 26 + HB2 LEU 26 OK 99 99 100 100 2.1-3.8 3.9=100 H GLY 94 - HB2 LEU 26 far 0 99 0 - 8.6-14.6 H TRP 17 - HB2 LEU 26 far 0 87 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 251 from cnoeabs.peaks (7.83, 1.64, 41.95 ppm; 4.26 A): 2 out of 9 assignments used, quality = 1.00: * H LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.6 3.9=100 H TYR 27 + HB3 LEU 26 OK 98 99 100 99 2.2-4.1 4.6=78, 3.9/6082=37...(20) H GLY 94 - HB3 LEU 64 far 2 44 5 - 5.6-11.2 H LEU 26 - HB3 LEU 64 far 0 53 0 - 6.3-11.9 H GLY 94 - HB3 LEU 26 far 0 92 0 - 7.9-15.2 H TYR 27 - HB3 LEU 64 far 0 51 0 - 8.1-11.5 H THR 110 - HB3 LEU 64 far 0 52 0 - 8.3-10.4 H TRP 17 - HB3 LEU 64 far 0 48 0 - 9.5-16.6 H ARG 55 - HB3 LEU 26 far 0 95 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 252 from cnoeabs.peaks (4.07, 1.64, 41.95 ppm; 4.22 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 34 + HB3 LEU 26 OK 26 100 30 86 4.7-15.0 3.6/6179=22, 268/3.2=20...(24) HA GLN 25 + HB3 LEU 26 OK 23 63 40 93 4.4-6.6 3.6/6082=40, 276/3.1=21...(28) HA LYS 24 - HB3 LEU 26 poor 19 97 20 - 4.4-8.6 HD2 PRO 33 - HB3 LEU 26 far 8 85 10 - 5.1-15.6 HA GLN 25 - HB3 LEU 64 far 4 26 15 - 5.3-11.8 HD3 PRO 33 - HB3 LEU 26 far 4 76 5 - 3.8-15.7 HA LYS 24 - HB3 LEU 64 far 2 48 5 - 4.9-13.6 HA LEU 26 - HB3 LEU 64 far 0 53 0 - 7.4-13.0 Violated in 0 structures by 0.00 A. Peak 253 from cnoeabs.peaks (2.07, 1.64, 41.95 ppm; 3.84 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB3 LEU 26 OK 70 92 80 95 1.5-12.2 2.8/6179=22, 3.9/257=20...(34) HB3 GLN 25 - HB3 LEU 26 far 11 76 15 - 3.8-7.9 HB3 GLN 62 - HB3 LEU 64 far 5 52 10 - 4.9-8.2 HG3 PRO 98 - HB3 LEU 64 far 4 44 10 - 4.2-8.8 HB3 LYS 36 - HB3 LEU 26 far 4 87 5 - 3.3-10.4 HG2 PRO 33 - HB3 LEU 26 far 3 65 5 - 5.3-17.0 HG2 PRO 98 - HB3 LEU 64 far 0 28 0 - 5.4-9.0 HB3 GLN 25 - HB3 LEU 64 far 0 33 0 - 5.4-14.5 HG3 PRO 33 - HB3 LEU 26 far 0 90 0 - 6.5-17.5 HB2 LEU 26 - HB3 LEU 64 far 0 53 0 - 6.7-12.7 HB3 GLN 62 - HB3 LEU 26 far 0 100 0 - 8.3-15.2 HB3 LYS 61 - HB3 LEU 64 far 0 53 0 - 9.2-12.1 HB VAL 53 - HB3 LEU 26 far 0 71 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 254 from cnoeabs.peaks (1.64, 1.64, 41.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 26 + HB3 LEU 26 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 39 39 - 100 Peak 255 from cnoeabs.peaks (1.69, 1.64, 41.95 ppm; 4.11 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 97 + HB3 LEU 64 OK 41 52 80 99 2.0-10.6 262=35, 3214/3.2=30...(55) HB3 LEU 95 - HB3 LEU 64 poor 18 45 40 - 3.2-8.9 HB2 MET 68 - HB3 LEU 26 poor 13 65 20 - 3.2-9.8 HB2 LEU 95 - HB3 LEU 64 poor 12 33 35 - 3.9-8.9 HB3 LEU 95 - HB3 LEU 26 far 5 93 5 - 4.3-13.2 HB VAL 71 - HB3 LEU 26 far 4 76 5 - 5.5-12.1 HB2 LEU 95 - HB3 LEU 26 far 4 76 5 - 5.6-13.7 HB ILE 58 - HB3 LEU 64 far 0 47 0 - 5.7-8.9 HG LEU 26 - HB3 LEU 64 far 0 53 0 - 6.3-11.6 HB2 MET 68 - HB3 LEU 64 far 0 28 0 - 6.7-9.1 HG2 ARG 124 - HB3 LEU 26 far 0 68 0 - 8.3-18.0 HD2 LYS 93 - HB3 LEU 64 far 0 48 0 - 8.8-13.8 HD2 LYS 93 - HB3 LEU 26 far 0 97 0 - 9.6-18.6 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (1.18, 1.64, 41.95 ppm; 3.78 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 HB3 LEU 108 + HB3 LEU 64 OK 22 51 50 88 3.2-8.8 ~11018=13, ~8369=13...(32) QD1 LEU 69 - HB3 LEU 64 poor 18 46 40 - 3.7-7.5 QG2 THR 92 - HB3 LEU 64 poor 15 31 50 - 2.9-6.9 HG12 ILE 56 - HB3 LEU 26 far 12 78 15 - 4.5-11.2 HG13 ILE 56 - HB3 LEU 26 far 8 81 10 - 3.3-11.3 QD1 LEU 26 - HB3 LEU 64 far 3 53 5 - 4.1-9.8 QD1 LEU 69 - HB3 LEU 26 far 0 95 0 - 5.7-11.1 HG13 ILE 56 - HB3 LEU 64 far 0 36 0 - 6.2-10.6 HG12 ILE 56 - HB3 LEU 64 far 0 35 0 - 7.1-10.2 QG2 THR 92 - HB3 LEU 26 far 0 71 0 - 8.0-14.4 HB2 LEU 72 - HB3 LEU 26 far 0 95 0 - 8.6-15.0 HB2 LEU 72 - HB3 LEU 64 far 0 46 0 - 9.3-11.6 HB3 LEU 108 - HB3 LEU 26 far 0 99 0 - 9.5-17.1 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (1.08, 1.64, 41.95 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 35 + HB3 LEU 26 OK 74 100 75 99 1.7-13.2 278=37, 241/3.0=25...(40) QD2 LEU 26 - HB3 LEU 64 far 3 53 5 - 4.3-7.9 QG2 VAL 53 - HB3 LEU 26 far 0 81 0 - 7.1-12.4 HG13 ILE 91 - HB3 LEU 64 far 0 28 0 - 9.4-11.7 QG2 VAL 53 - HB3 LEU 64 far 0 36 0 - 9.6-12.8 HG3 LYS 114 - HB3 LEU 64 far 0 35 0 - 9.7-14.4 HG2 ARG 35 - HB3 LEU 64 far 0 52 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 258 from cnoeabs.peaks (7.82, 1.64, 41.95 ppm; 4.26 A): 2 out of 9 assignments used, quality = 1.00: H LEU 26 + HB3 LEU 26 OK 99 99 100 100 2.2-3.6 3.9=100 * H TYR 27 + HB3 LEU 26 OK 99 100 100 99 2.2-4.1 4.6=78, 3.9/6082=37...(20) H GLY 94 - HB3 LEU 64 far 2 50 5 - 5.6-11.2 H LEU 26 - HB3 LEU 64 far 0 51 0 - 6.3-11.9 H GLY 94 - HB3 LEU 26 far 0 99 0 - 7.9-15.2 H TYR 27 - HB3 LEU 64 far 0 53 0 - 8.1-11.5 H THR 110 - HB3 LEU 64 far 0 52 0 - 8.3-10.4 H TRP 17 - HB3 LEU 64 far 0 40 0 - 9.5-16.6 H ARG 55 - HB3 LEU 26 far 0 83 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 259 from cnoeabs.peaks (7.83, 1.69, 26.81 ppm; 5.39 A): 2 out of 11 assignments used, quality = 1.00: * H LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-4.4 5.3=100 H TYR 27 + HG LEU 26 OK 99 99 100 100 1.1-4.9 6092=56, 3.9/6083=51...(22) H GLY 94 - HG LEU 97 far 4 78 5 - 6.4-9.4 H LEU 26 - HG LEU 97 far 0 90 0 - 8.0-15.6 H THR 110 - HG LEU 97 far 0 89 0 - 8.1-14.5 H ARG 55 - HG LEU 26 far 0 95 0 - 8.6-13.8 H SER 44 - HG LEU 26 far 0 97 0 - 9.3-14.1 H TYR 27 - HG LEU 97 far 0 87 0 - 9.6-17.8 H GLY 94 - HG LEU 26 far 0 92 0 - 9.6-14.9 H ALA 135 - HG3 ARG 141 far 0 41 0 - 9.8-13.9 H TRP 17 - HG LEU 26 far 0 97 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 260 from cnoeabs.peaks (4.07, 1.69, 26.81 ppm; 5.34 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 3.1-4.2 4.3=100 HA GLN 25 + HG LEU 26 OK 58 63 95 97 3.9-7.1 3.6/6083=53, 276/2.1=32...(23) HA LYS 34 + HG LEU 26 OK 54 100 60 91 5.0-13.4 240/2.1=29, ~10584=26...(19) HA LYS 24 - HG LEU 26 poor 15 97 25 63 4.3-9.8 11347/5.3=42, 244/3.0=10...(9) HA GLU 90 - HG LEU 97 far 4 88 5 - 5.7-10.8 HD2 PRO 33 - HG LEU 26 far 4 85 5 - 5.8-14.7 HA LYS 24 - HG LEU 97 far 4 84 5 - 5.5-15.4 HD3 PRO 33 - HG LEU 26 far 4 76 5 - 5.6-14.8 HA GLN 25 - HG LEU 97 far 3 51 5 - 4.6-13.4 HA LEU 26 - HG LEU 97 far 0 90 0 - 8.9-16.9 Violated in 0 structures by 0.00 A. Peak 261 from cnoeabs.peaks (2.07, 1.69, 26.81 ppm; 4.06 A): 5 out of 15 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 35 + HG LEU 26 OK 61 92 70 95 1.7-10.9 8100/8113=27, 269/2.1=27...(28) HG3 PRO 98 + HG LEU 97 OK 43 78 55 100 3.4-8.4 ~9123=51, ~8304=40...(43) HG2 PRO 98 + HG LEU 97 OK 37 53 70 100 2.3-7.7 ~9123=51, ~8304=40...(43) HB3 GLN 25 + HG LEU 26 OK 28 76 40 92 4.5-8.1 4.6/6083=27...(25) HB3 GLU 142 - HG3 ARG 141 poor 11 43 25 - 4.7-8.6 HB3 GLN 62 - HG LEU 97 far 9 89 10 - 5.0-12.5 HB3 LYS 36 - HG LEU 26 far 4 87 5 - 2.1-10.0 HB3 GLN 25 - HG LEU 97 far 0 62 0 - 6.0-16.3 HG2 PRO 33 - HG LEU 26 far 0 65 0 - 6.7-15.9 HG3 PRO 33 - HG LEU 26 far 0 90 0 - 8.0-16.5 HB VAL 53 - HG LEU 26 far 0 71 0 - 8.2-13.1 HB3 GLN 62 - HG LEU 26 far 0 100 0 - 8.3-14.4 HB3 LYS 61 - HG LEU 97 far 0 90 0 - 9.3-13.5 HB2 LEU 26 - HG LEU 97 far 0 90 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 262 from cnoeabs.peaks (1.64, 1.69, 26.81 ppm; 4.11 A): 3 out of 17 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 64 + HG LEU 97 OK 56 71 80 99 2.0-10.6 255=29, 3.2/3220=25...(55) HG2 ARG 141 + HG3 ARG 141 OK 34 34 100 100 1.8-1.8 1.8=100 HG LEU 108 - HG LEU 97 poor 19 51 60 62 3.3-8.5 ~3513=10, ~3513=9...(18) HG3 LYS 34 - HG LEU 26 far 15 99 15 - 5.2-14.0 HB2 MET 68 - HG LEU 26 poor 14 68 20 - 3.6-10.1 HD2 LYS 24 - HG LEU 97 far 4 87 5 - 3.1-17.5 HB2 PRO 57 - HG LEU 97 far 4 80 5 - 5.5-13.1 HG3 ARG 144 - HG3 ARG 141 far 3 51 5 - 5.3-11.2 HG2 ARG 140 - HG3 ARG 141 far 0 51 0 - 5.7-8.9 HB3 LEU 64 - HG LEU 26 far 0 85 0 - 6.3-11.6 HD2 LYS 24 - HG LEU 26 far 0 99 0 - 6.5-11.9 HD3 LYS 93 - HG LEU 97 far 0 78 0 - 6.5-12.2 HB2 MET 68 - HG LEU 97 far 0 55 0 - 7.2-13.5 HB2 PRO 57 - HG LEU 26 far 0 93 0 - 8.2-13.2 HG LEU 108 - HG LEU 26 far 0 63 0 - 8.6-15.5 HG2 ARG 124 - HG LEU 26 far 0 65 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 263 from cnoeabs.peaks (1.69, 1.69, 26.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 26 + HG LEU 26 OK 100 100 - 100 HG LEU 97 + HG LEU 97 OK 89 89 - 100 HG3 ARG 141 + HG3 ARG 141 OK 66 66 - 100 Peak 264 from cnoeabs.peaks (1.18, 1.69, 26.81 ppm; 3.39 A): 3 out of 13 assignments used, quality = 1.00: * QD1 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + HG LEU 97 OK 52 58 90 100 1.8-5.6 9130/2.1=43...(43) HG12 ILE 56 + HG LEU 26 OK 30 78 40 97 3.5-9.9 2.1/10597=36, ~10595=33...(35) QD1 LEU 69 - HG LEU 97 poor 16 81 20 - 4.0-10.5 HB3 LEU 108 - HG LEU 97 poor 12 87 35 40 2.3-9.9 3.0/3211=6, 3489/3.0=4...(15) HG13 ILE 56 - HG LEU 26 far 8 81 10 - 2.0-10.0 QD1 LEU 69 - HG LEU 26 far 0 95 0 - 5.4-10.6 QG2 THR 92 - HG LEU 26 far 0 71 0 - 6.6-13.6 HB2 LEU 72 - HG LEU 97 far 0 81 0 - 8.4-13.0 QD1 LEU 26 - HG LEU 97 far 0 90 0 - 8.5-14.0 HB2 LEU 72 - HG LEU 26 far 0 95 0 - 9.1-15.4 HB3 LEU 108 - HG LEU 26 far 0 99 0 - 9.1-15.6 HG13 ILE 56 - HG LEU 97 far 0 67 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 265 from cnoeabs.peaks (1.08, 1.69, 26.81 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 35 - HG LEU 26 poor 20 100 20 - 1.8-12.4 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 6.3-13.7 QG2 VAL 53 - HG LEU 26 far 0 81 0 - 6.7-10.8 HG13 ILE 91 - HG LEU 97 far 0 53 0 - 8.2-12.7 HG3 LYS 114 - HG3 ARG 141 far 0 46 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 266 from cnoeabs.peaks (7.82, 1.69, 26.81 ppm; 5.42 A): 2 out of 10 assignments used, quality = 1.00: * H TYR 27 + HG LEU 26 OK 100 100 100 100 1.1-4.9 6092=57, 3.9/6083=51...(22) H LEU 26 + HG LEU 26 OK 99 99 100 100 2.1-4.4 5.3=100 H GLY 94 - HG LEU 97 far 4 87 5 - 6.4-9.4 H LEU 26 - HG LEU 97 far 0 87 0 - 8.0-15.6 H THR 110 - HG LEU 97 far 0 89 0 - 8.1-14.5 H ARG 55 - HG LEU 26 far 0 83 0 - 8.6-13.8 H SER 44 - HG LEU 26 far 0 100 0 - 9.3-14.1 H TYR 27 - HG LEU 97 far 0 90 0 - 9.6-17.8 H GLY 94 - HG LEU 26 far 0 99 0 - 9.6-14.9 H TRP 17 - HG LEU 26 far 0 87 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 267 from cnoeabs.peaks (7.83, 1.18, 24.43 ppm; 4.91 A): 2 out of 8 assignments used, quality = 1.00: * H LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.8-4.4 4.8=100 H TYR 27 + QD1 LEU 26 OK 99 99 100 100 1.7-5.4 3.6/268=57, 6092/2.1=50...(25) H GLY 94 - QD1 LEU 26 far 0 92 0 - 7.8-12.1 H GLY 94 - HG2 LYS 76 far 0 48 0 - 7.8-10.1 H ARG 55 - QD1 LEU 26 far 0 95 0 - 8.1-12.0 H SER 44 - QD1 LEU 26 far 0 97 0 - 8.3-12.0 H TYR 119 - QD1 LEU 26 far 0 63 0 - 9.0-12.7 H TRP 17 - QD1 LEU 26 far 0 97 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 268 from cnoeabs.peaks (4.07, 1.18, 24.43 ppm; 3.58 A): 2 out of 8 assignments used, quality = 0.99: * HA LEU 26 + QD1 LEU 26 OK 99 100 100 99 2.1-4.1 4.0=73, 8060/8075=31...(26) HA LYS 34 + QD1 LEU 26 OK 39 100 50 77 3.6-10.4 240=28, 3.0/10584=16...(19) HA GLN 25 - QD1 LEU 26 poor 13 63 20 - 2.3-6.6 HA LYS 24 - QD1 LEU 26 far 10 97 10 - 4.4-8.4 HD3 PRO 33 - QD1 LEU 26 far 4 76 5 - 4.1-12.1 HD2 PRO 33 - QD1 LEU 26 far 0 85 0 - 5.3-11.7 HA GLU 90 - HG2 LYS 76 far 0 56 0 - 5.8-9.7 HA VAL 53 - QD1 LEU 26 far 0 98 0 - 9.0-12.2 Violated in 6 structures by 0.07 A. Peak 269 from cnoeabs.peaks (2.07, 1.18, 24.43 ppm; 4.43 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-3.0 3.2=100 HA ARG 35 + QD1 LEU 26 OK 82 92 90 99 1.5-7.9 8100/10907=31...(36) HB3 GLN 25 + QD1 LEU 26 OK 29 76 40 94 2.0-8.1 4.6/6084=29, ~276=19...(26) HB3 LYS 36 - QD1 LEU 26 poor 8 87 30 32 2.1-8.9 10784/10876=13...(5) HG2 PRO 33 - QD1 LEU 26 far 7 65 10 - 4.5-12.7 HG3 PRO 33 - QD1 LEU 26 far 5 90 5 - 5.8-13.4 HB3 GLN 62 - QD1 LEU 26 far 0 100 0 - 6.4-12.6 HB VAL 53 - QD1 LEU 26 far 0 71 0 - 7.3-11.2 HG3 PRO 98 - QD1 LEU 26 far 0 92 0 - 7.6-15.0 HG2 GLU 122 - QD1 LEU 26 far 0 100 0 - 8.8-16.9 HG2 PRO 98 - QD1 LEU 26 far 0 65 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 270 from cnoeabs.peaks (1.64, 1.18, 24.43 ppm; 3.73 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 HG3 LYS 34 + QD1 LEU 26 OK 42 99 55 78 3.4-10.7 2.9/10584=18...(26) HB2 MET 68 - QD1 LEU 26 poor 14 68 30 67 2.4-8.2 3.6/8441=25...(16) HB2 LEU 87 - HG2 LYS 76 far 6 41 15 - 4.6-7.5 HB3 LEU 64 - QD1 LEU 26 far 4 85 5 - 4.1-9.8 HD2 LYS 24 - QD1 LEU 26 far 0 99 0 - 5.6-10.9 HD3 LYS 93 - HG2 LYS 76 far 0 48 0 - 5.6-14.3 HG2 ARG 124 - QD1 LEU 26 far 0 65 0 - 6.0-13.0 HB2 PRO 57 - QD1 LEU 26 far 0 93 0 - 6.5-11.3 HG LEU 108 - QD1 LEU 26 far 0 63 0 - 6.7-13.3 HG2 ARG 124 - HG2 LYS 76 far 0 31 0 - 8.0-11.1 HG LEU 108 - HG2 LYS 76 far 0 29 0 - 8.1-11.3 HD3 LYS 93 - QD1 LEU 26 far 0 92 0 - 8.5-14.8 HB2 MET 68 - HG2 LYS 76 far 0 32 0 - 9.3-11.8 HB2 LYS 114 - QD1 LEU 26 far 0 92 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 271 from cnoeabs.peaks (1.69, 1.18, 24.43 ppm; 3.18 A): 1 out of 17 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 68 - QD1 LEU 26 poor 13 65 20 - 2.4-8.2 HB VAL 71 - QD1 LEU 26 far 4 76 5 - 4.6-8.9 HB3 LEU 95 - QD1 LEU 26 far 0 93 0 - 5.2-10.5 HB2 LEU 95 - QD1 LEU 26 far 0 76 0 - 5.6-10.1 HG2 ARG 124 - QD1 LEU 26 far 0 68 0 - 6.0-13.0 HB2 LEU 95 - HG2 LYS 76 far 0 37 0 - 6.1-13.6 HB3 LEU 95 - HG2 LYS 76 far 0 49 0 - 6.5-14.4 HD2 LYS 93 - HG2 LYS 76 far 0 52 0 - 6.8-15.7 HB VAL 71 - HG2 LYS 76 far 0 37 0 - 7.4-8.6 HB2 LYS 85 - HG2 LYS 76 far 0 52 0 - 7.8-9.5 HG2 ARG 124 - HG2 LYS 76 far 0 32 0 - 8.0-11.1 HB ILE 58 - QD1 LEU 26 far 0 96 0 - 8.3-13.5 HD2 LYS 93 - QD1 LEU 26 far 0 97 0 - 8.5-15.4 HG LEU 97 - QD1 LEU 26 far 0 100 0 - 8.5-14.0 HG2 ARG 89 - HG2 LYS 76 far 0 37 0 - 9.1-13.0 HB2 MET 68 - HG2 LYS 76 far 0 31 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 272 from cnoeabs.peaks (1.18, 1.18, 24.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 26 + QD1 LEU 26 OK 100 100 - 100 HG2 LYS 76 + HG2 LYS 76 OK 48 48 - 100 Peak 273 from cnoeabs.peaks (1.08, 1.18, 24.43 ppm; 2.75 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 ARG 35 + QD1 LEU 26 OK 20 100 25 82 1.9-8.9 1.8/10575=13, 278/3.2=12...(32) HG13 ILE 91 - HG2 LYS 76 far 5 31 15 - 3.5-5.3 QG2 VAL 53 - QD1 LEU 26 far 0 81 0 - 5.5-8.4 HG13 ILE 91 - QD1 LEU 26 far 0 65 0 - 7.2-14.0 HG3 LYS 114 - QD1 LEU 26 far 0 78 0 - 8.1-14.4 QD2 LEU 26 - HG2 LYS 76 far 0 57 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 274 from cnoeabs.peaks (7.82, 1.18, 24.43 ppm; 4.91 A): 2 out of 7 assignments used, quality = 1.00: * H TYR 27 + QD1 LEU 26 OK 100 100 100 100 1.7-5.4 3.6/268=57, 6092/2.1=50...(25) H LEU 26 + QD1 LEU 26 OK 99 99 100 100 1.8-4.4 4.8=100 H GLY 94 - QD1 LEU 26 far 0 99 0 - 7.8-12.1 H GLY 94 - HG2 LYS 76 far 0 55 0 - 7.8-10.1 H ARG 55 - QD1 LEU 26 far 0 83 0 - 8.1-12.0 H SER 44 - QD1 LEU 26 far 0 100 0 - 8.3-12.0 H TRP 17 - QD1 LEU 26 far 0 87 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 275 from cnoeabs.peaks (7.83, 1.08, 26.57 ppm; 4.10 A): 4 out of 9 assignments used, quality = 1.00: * H LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.2-4.7 5.0=56, 6083/2.1=50...(29) H TYR 27 + QD2 LEU 26 OK 97 99 100 98 1.3-4.3 6092/2.1=38, 6091/3.1=33...(28) H TYR 27 + HG2 ARG 35 OK 58 97 65 92 2.1-11.6 3.6/241=25, 3.0/8044=24...(20) H LEU 26 + HG2 ARG 35 OK 41 99 45 91 2.8-11.7 2.9/241=29, ~10544=24...(21) H ARG 55 - QD2 LEU 26 far 0 95 0 - 6.5-12.6 H GLY 94 - QD2 LEU 26 far 0 92 0 - 6.8-11.6 H TRP 17 - QD2 LEU 26 far 0 97 0 - 7.1-14.9 H SER 44 - QD2 LEU 26 far 0 97 0 - 8.5-13.4 H TYR 119 - HG2 ARG 35 far 0 60 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 276 from cnoeabs.peaks (4.07, 1.08, 26.57 ppm; 3.72 A): 3 out of 14 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.7-4.1 3.8=90, 268/2.1=52...(26) HA LEU 26 + HG2 ARG 35 OK 76 99 80 96 2.2-10.9 10544/1.8=42, 241=39...(28) HA GLN 25 + QD2 LEU 26 OK 43 63 85 80 2.5-6.6 3.6/6085=19, 2.9/277=12...(26) HA LYS 34 - HG2 ARG 35 far 15 99 15 - 4.8-7.8 HA LYS 24 - QD2 LEU 26 far 14 97 15 - 1.9-8.8 HD2 PRO 33 - HG2 ARG 35 far 12 82 15 - 3.8-9.7 HD3 PRO 33 - HG2 ARG 35 far 11 73 15 - 4.9-9.7 HA LYS 24 - HG2 ARG 35 far 9 94 10 - 4.9-10.4 HD3 PRO 33 - QD2 LEU 26 far 4 76 5 - 4.3-14.3 HA GLN 25 - HG2 ARG 35 far 0 60 0 - 5.6-14.2 HD2 PRO 33 - QD2 LEU 26 far 0 85 0 - 5.7-14.1 HA LYS 34 - QD2 LEU 26 far 0 100 0 - 6.0-12.7 HA VAL 53 - QD2 LEU 26 far 0 98 0 - 8.3-13.1 HA GLU 90 - QD2 LEU 26 far 0 99 0 - 8.8-15.4 Violated in 2 structures by 0.01 A. Peak 277 from cnoeabs.peaks (2.07, 1.08, 26.57 ppm; 3.90 A): 6 out of 17 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-3.2 3.1=100 HA ARG 35 + HG2 ARG 35 OK 89 89 100 100 2.2-4.2 3.9=100 HB2 LEU 26 + HG2 ARG 35 OK 68 99 70 98 2.6-12.8 1.8/278=33, 3.0/241=26...(35) HA ARG 35 + QD2 LEU 26 OK 67 92 75 97 2.5-10.4 8100/10574=26...(34) HB3 GLN 25 + QD2 LEU 26 OK 44 76 65 89 2.2-7.3 2.9/276=26, 4.6/6085=16...(29) HB3 LYS 36 + HG2 ARG 35 OK 23 84 30 92 3.1-7.7 10784/4.5=25...(35) HB3 GLN 25 - HG2 ARG 35 poor 15 73 20 - 3.3-14.3 HG3 PRO 33 - HG2 ARG 35 far 4 87 5 - 5.0-11.0 HB3 LYS 36 - QD2 LEU 26 far 4 87 5 - 3.7-10.0 HG2 PRO 33 - QD2 LEU 26 far 3 65 5 - 4.9-15.0 HG3 PRO 33 - QD2 LEU 26 far 0 90 0 - 5.9-15.6 HG2 PRO 33 - HG2 ARG 35 far 0 63 0 - 5.9-9.8 HB VAL 53 - QD2 LEU 26 far 0 71 0 - 6.5-12.7 HB3 GLN 62 - QD2 LEU 26 far 0 100 0 - 6.8-10.7 HG2 PRO 98 - QD2 LEU 26 far 0 65 0 - 8.0-14.1 HG3 PRO 98 - QD2 LEU 26 far 0 92 0 - 8.4-14.1 HB3 GLN 62 - HG2 ARG 35 far 0 98 0 - 9.4-19.4 Violated in 0 structures by 0.00 A. Peak 278 from cnoeabs.peaks (1.64, 1.08, 26.57 ppm; 3.33 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 26 + HG2 ARG 35 OK 71 99 75 95 1.7-13.2 257=29, 3.0/241=19...(35) HD2 LYS 24 - QD2 LEU 26 far 10 99 10 - 3.6-10.7 HG3 LYS 34 - HG2 ARG 35 poor 10 97 25 41 3.8-8.5 6179/4.5=16, 529/3.9=8...(11) HB2 MET 68 - QD2 LEU 26 poor 9 68 40 31 1.6-8.8 3.0/11628=7...(10) HG3 LYS 34 - QD2 LEU 26 far 5 99 5 - 4.3-13.2 HB3 LEU 64 - QD2 LEU 26 far 4 85 5 - 4.3-7.9 HG2 ARG 124 - HG2 ARG 35 far 0 63 0 - 5.5-17.6 HG LEU 108 - QD2 LEU 26 far 0 63 0 - 5.8-12.0 HB2 PRO 57 - QD2 LEU 26 far 0 93 0 - 6.2-10.0 HB2 MET 68 - HG2 ARG 35 far 0 65 0 - 6.7-13.1 HG2 ARG 124 - QD2 LEU 26 far 0 65 0 - 7.5-15.3 HD2 LYS 24 - HG2 ARG 35 far 0 97 0 - 7.6-12.8 HD3 LYS 93 - QD2 LEU 26 far 0 92 0 - 8.2-13.9 HB2 LYS 114 - QD2 LEU 26 far 0 92 0 - 8.8-12.5 HB3 LEU 64 - HG2 ARG 35 far 0 82 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 279 from cnoeabs.peaks (1.69, 1.08, 26.57 ppm; 2.89 A): 1 out of 15 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 26 - HG2 ARG 35 poor 20 99 20 - 1.8-12.4 HB2 LEU 95 - QD2 LEU 26 far 8 76 10 - 3.8-8.9 HB2 MET 68 - QD2 LEU 26 poor 5 65 35 22 1.6-8.8 3.0/11628=5, 271/2.1=4...(8) HB3 LEU 95 - QD2 LEU 26 far 5 93 5 - 2.5-9.4 HB VAL 71 - HG2 ARG 35 far 4 73 5 - 4.0-14.1 HB VAL 71 - QD2 LEU 26 far 0 76 0 - 4.8-11.1 HG2 ARG 124 - HG2 ARG 35 far 0 65 0 - 5.5-17.6 HG LEU 97 - QD2 LEU 26 far 0 100 0 - 6.3-13.7 HB2 MET 68 - HG2 ARG 35 far 0 63 0 - 6.7-13.1 HG2 ARG 124 - QD2 LEU 26 far 0 68 0 - 7.5-15.3 HB ILE 58 - QD2 LEU 26 far 0 96 0 - 7.9-11.5 HD2 LYS 93 - QD2 LEU 26 far 0 97 0 - 8.8-14.4 HB3 LEU 95 - HG2 ARG 35 far 0 91 0 - 9.0-16.6 HB2 LEU 95 - HG2 ARG 35 far 0 73 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 280 from cnoeabs.peaks (1.18, 1.08, 26.57 ppm; 2.65 A): 3 out of 13 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG12 ILE 56 + QD2 LEU 26 OK 43 78 65 84 1.7-7.3 2.1/10595=37, ~10597=16...(25) HG13 ILE 56 + QD2 LEU 26 OK 30 81 45 83 1.8-7.8 2.1/10595=37, ~10597=16...(25) QD1 LEU 26 - HG2 ARG 35 poor 20 99 25 81 1.9-8.9 273=15, 10575/1.8=12...(32) QD1 LEU 69 - QD2 LEU 26 far 9 95 10 - 3.2-8.0 QG2 THR 92 - QD2 LEU 26 far 4 71 5 - 4.1-10.7 HG12 ILE 56 - HG2 ARG 35 far 0 75 0 - 4.2-13.2 HG13 ILE 56 - HG2 ARG 35 far 0 78 0 - 5.4-13.5 HB2 LEU 72 - QD2 LEU 26 far 0 95 0 - 5.7-12.6 HB3 LEU 108 - QD2 LEU 26 far 0 99 0 - 6.0-11.3 QD1 LEU 69 - HG2 ARG 35 far 0 92 0 - 8.9-14.6 HG2 LYS 76 - QD2 LEU 26 far 0 92 0 - 9.3-15.8 HB2 LEU 72 - HG2 ARG 35 far 0 92 0 - 9.5-17.1 Violated in 0 structures by 0.00 A. Peak 281 from cnoeabs.peaks (1.08, 1.08, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 26 + QD2 LEU 26 OK 100 100 - 100 HG2 ARG 35 + HG2 ARG 35 OK 98 98 - 100 Peak 282 from cnoeabs.peaks (7.82, 1.08, 26.57 ppm; 4.10 A): 4 out of 8 assignments used, quality = 1.00: H LEU 26 + QD2 LEU 26 OK 99 99 100 100 1.2-4.7 5.0=56, 6083/2.1=49...(29) * H TYR 27 + QD2 LEU 26 OK 98 100 100 98 1.3-4.3 6092/2.1=39, 6091/3.1=34...(28) H TYR 27 + HG2 ARG 35 OK 59 99 65 92 2.1-11.6 3.6/241=25, 3.0/8044=24...(20) H LEU 26 + HG2 ARG 35 OK 40 97 45 91 2.8-11.7 2.9/241=29, ~10544=24...(21) H ARG 55 - QD2 LEU 26 far 0 83 0 - 6.5-12.6 H GLY 94 - QD2 LEU 26 far 0 99 0 - 6.8-11.6 H TRP 17 - QD2 LEU 26 far 0 87 0 - 7.1-14.9 H SER 44 - QD2 LEU 26 far 0 100 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 283 from cnoeabs.peaks (7.82, 3.79, 62.02 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 27 + HA TYR 27 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 26 + HA TYR 27 OK 82 99 90 92 4.5-5.9 6095=36, 6102/3.6=29...(21) H TRP 17 - HA TYR 27 far 0 87 0 - 9.3-20.8 Violated in 0 structures by 0.00 A. Peak 284 from cnoeabs.peaks (3.79, 3.79, 62.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + HA TYR 27 OK 100 100 - 100 Peak 285 from cnoeabs.peaks (3.06, 3.79, 62.02 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 TYR 27 + HA TYR 27 OK 100 100 100 100 2.7-3.0 3.0=100 HE3 LYS 34 - HA TYR 27 poor 20 100 20 - 2.9-12.7 HB2 PHE 67 - HA TYR 27 far 13 87 15 - 2.8-9.2 HB3 ASP 65 - HA TYR 27 far 9 87 10 - 2.9-9.9 HE2 LYS 34 - HA TYR 27 lone 4 100 30 12 3.8-12.5 2.9/10807=3, 571/4.9=3...(4) HB3 ASP 30 - HA TYR 27 far 0 99 0 - 5.5-10.2 Violated in 0 structures by 0.00 A. Peak 286 from cnoeabs.peaks (2.97, 3.79, 62.02 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 PHE 67 - HA TYR 27 poor 18 89 20 - 2.2-8.8 HB2 ASP 30 - HA TYR 27 far 5 98 5 - 4.0-10.4 HB3 HIS 14 - HA TYR 27 far 0 81 0 - 7.8-20.6 HB2 TYR 115 - HA TYR 27 far 0 87 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 287 from cnoeabs.peaks (7.20, 3.79, 62.02 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * QD TYR 27 + HA TYR 27 OK 100 100 100 100 1.5-3.2 3.7=100 H LYS 36 + HA TYR 27 OK 64 92 75 93 3.6-7.0 3.9/10971=38...(17) H GLU 37 - HA TYR 27 far 5 96 5 - 5.6-8.9 HE3 TRP 17 - HA TYR 27 far 0 93 0 - 8.9-24.3 Violated in 0 structures by 0.00 A. Peak 289 from cnoeabs.peaks (7.70, 3.79, 62.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HA TYR 27 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 290 from cnoeabs.peaks (7.82, 3.06, 38.91 ppm; 4.73 A): 4 out of 11 assignments used, quality = 1.00: * H TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.1-3.4 3.9=100 H LEU 26 + HB2 TYR 27 OK 76 99 80 95 4.4-6.4 297/1.8=37, 3.9/6096=37...(18) H LEU 26 + HB3 ASP 65 OK 48 63 100 77 1.7-6.1 11347/11314=25...(20) H TYR 27 + HB3 ASP 65 OK 35 65 70 77 1.0-7.9 3.1/6104=22, ~6112=15...(21) H LEU 26 - HB2 PHE 67 poor 16 30 55 - 3.8-9.2 H TYR 27 - HB2 PHE 67 poor 14 31 45 - 2.3-9.4 H GLY 94 - HB3 ASP 65 far 9 62 15 - 5.3-12.6 H TRP 17 - HB2 TYR 27 far 0 87 0 - 7.3-18.9 H ARG 55 - HB2 TYR 27 far 0 83 0 - 8.0-16.4 H TRP 17 - HB3 ASP 65 far 0 50 0 - 9.5-19.5 H GLY 94 - HB2 PHE 67 far 0 29 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 291 from cnoeabs.peaks (3.79, 3.06, 38.91 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.7-3.0 3.0=100 HA TYR 27 + HB3 ASP 65 OK 41 65 75 84 2.9-9.9 3.6/6104=30, 3.7/5550=15...(19) HA TYR 27 - HB2 PHE 67 poor 17 31 75 73 2.8-9.2 8046/8115=40, 298/1.8=14...(14) Violated in 0 structures by 0.00 A. Peak 292 from cnoeabs.peaks (3.06, 3.06, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 TYR 27 + HB2 TYR 27 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 50 50 - 100 HB2 PHE 67 + HB2 PHE 67 OK 23 23 - 100 Peak 293 from cnoeabs.peaks (2.97, 3.06, 38.91 ppm; 3.47 A): 3 out of 21 assignments used, quality = 1.00: * HB3 TYR 27 + HB2 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB2 PHE 67 OK 24 24 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB3 ASP 65 OK 21 52 80 50 3.6-5.8 3.7/6654=14, 1943=13...(11) HB3 TYR 27 - HB3 ASP 65 poor 16 65 25 - 2.3-10.2 HB3 PHE 67 - HB2 TYR 27 far 4 89 5 - 4.9-10.6 HE3 LYS 93 - HB3 ASP 65 far 3 32 10 - 4.7-14.9 HB3 TYR 27 - HB2 PHE 67 far 2 31 5 - 4.3-11.1 HB2 ASP 30 - HB2 PHE 67 far 0 29 0 - 5.3-12.1 HE2 LYS 93 - HB3 ASP 65 far 0 49 0 - 5.7-15.2 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 6.0-11.2 HA VAL 71 - HB2 PHE 67 far 0 31 0 - 6.3-8.5 HB3 HIS 14 - HB2 TYR 27 far 0 81 0 - 6.5-19.0 HB2 ASP 30 - HB2 TYR 27 far 0 98 0 - 6.8-11.5 HB3 HIS 14 - HB3 ASP 65 far 0 46 0 - 7.5-18.9 HB2 TYR 115 - HB2 TYR 27 far 0 87 0 - 7.9-16.8 HB2 TYR 115 - HB3 ASP 65 far 0 50 0 - 7.9-13.2 HB3 HIS 14 - HB2 PHE 67 far 0 21 0 - 8.7-24.0 HA VAL 71 - HB3 ASP 65 far 0 65 0 - 8.9-11.2 HB2 TYR 115 - HB2 PHE 67 far 0 23 0 - 9.0-13.5 HE3 LYS 93 - HB2 TYR 27 far 0 60 0 - 9.6-22.2 HE2 LYS 93 - HB2 PHE 67 far 0 22 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 294 from cnoeabs.peaks (7.20, 3.06, 38.91 ppm; 5.28 A): 1 out of 13 assignments used, quality = 1.00: * QD TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB2 TYR 27 poor 18 92 20 - 5.9-8.8 QD TYR 27 - HB3 ASP 65 poor 16 65 25 - 3.8-10.5 H GLU 37 - HB2 PHE 67 poor 12 27 45 - 5.1-9.5 H LYS 36 - HB2 PHE 67 poor 11 25 45 - 4.1-8.5 QD TYR 27 - HB2 PHE 67 poor 8 31 25 - 5.1-9.3 HE3 TRP 17 - HB3 ASP 65 far 6 56 10 - 5.7-22.6 H LYS 36 - HB3 ASP 65 far 0 55 0 - 7.3-11.8 HE3 TRP 17 - HB2 TYR 27 far 0 93 0 - 7.7-22.4 H GLU 37 - HB2 TYR 27 far 0 96 0 - 8.1-10.9 HE3 TRP 88 - HB3 ASP 65 far 0 65 0 - 8.2-11.7 HE3 TRP 17 - HB2 PHE 67 far 0 26 0 - 8.5-26.9 H GLU 37 - HB3 ASP 65 far 0 58 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 296 from cnoeabs.peaks (7.70, 3.06, 38.91 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 28 + HB2 TYR 27 OK 100 100 100 100 2.6-4.0 4.7=100 H GLU 28 + HB3 ASP 65 OK 42 65 80 81 3.2-7.8 6104=31, 6112/1.8=25...(16) H GLU 28 - HB2 PHE 67 poor 6 31 20 - 3.6-9.7 Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (7.82, 2.97, 38.91 ppm; 4.48 A): 2 out of 9 assignments used, quality = 1.00: * H TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.1-3.6 3.9=100 H LEU 26 + HB3 TYR 27 OK 83 99 90 93 3.6-6.1 283/3.0=31, 6097=30...(19) H TYR 27 - HB3 PHE 67 poor 15 33 45 - 3.3-8.2 H THR 110 - HB2 PHE 106 poor 13 66 20 - 5.5-7.1 H LEU 26 - HB3 PHE 67 poor 9 32 70 40 2.9-8.2 10869/10758=7, 6097=5...(14) H TRP 17 - HB3 TYR 27 far 0 87 0 - 7.6-20.0 H GLY 94 - HB3 PHE 67 far 0 31 0 - 8.4-13.3 H ARG 55 - HB3 TYR 27 far 0 83 0 - 8.6-16.9 H SER 44 - HB3 TYR 27 far 0 100 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 298 from cnoeabs.peaks (3.79, 2.97, 38.91 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.9 3.0=100 HA TYR 27 - HB3 PHE 67 poor 10 33 30 - 2.2-8.8 HA THR 110 - HB2 PHE 106 far 0 42 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 299 from cnoeabs.peaks (3.06, 2.97, 38.91 ppm; 3.20 A): 2 out of 15 assignments used, quality = 1.00: * HB2 TYR 27 + HB3 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 + HB3 PHE 67 OK 25 25 100 100 1.8-1.8 1.8=100 HB3 ASP 65 - HB3 PHE 67 poor 20 25 80 - 3.6-5.8 HB3 ASP 65 - HB3 TYR 27 poor 17 87 20 - 2.3-10.2 HE2 LYS 34 - HB3 PHE 67 poor 15 32 45 - 1.9-14.2 HE3 LYS 34 - HB3 PHE 67 poor 10 33 30 - 2.5-14.3 HB2 PHE 67 - HB3 TYR 27 far 4 87 5 - 4.3-11.1 HB3 ASP 30 - HB3 PHE 67 far 2 31 5 - 4.6-11.7 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 4.9-10.6 HE3 LYS 34 - HB3 TYR 27 far 0 100 0 - 4.9-14.1 HE2 LYS 34 - HB3 TYR 27 far 0 100 0 - 5.7-14.7 HB3 TRP 88 - HB2 PHE 106 far 0 64 0 - 6.8-8.4 HE3 LYS 86 - HB2 PHE 106 far 0 66 0 - 7.0-11.3 HB3 ASP 30 - HB3 TYR 27 far 0 99 0 - 7.2-11.7 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 300 from cnoeabs.peaks (2.97, 2.97, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HB3 TYR 27 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 53 53 - 100 HB3 PHE 67 + HB3 PHE 67 OK 25 25 - 100 Peak 301 from cnoeabs.peaks (7.20, 2.97, 38.91 ppm; 4.95 A): 2 out of 9 assignments used, quality = 1.00: * QD TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 + HB3 TYR 27 OK 75 92 85 96 4.4-8.0 2.8/11208=71...(12) H LYS 36 - HB3 PHE 67 poor 9 27 35 - 4.5-9.4 QD TYR 27 - HB3 PHE 67 poor 8 33 25 - 4.2-9.4 H GLU 37 - HB3 PHE 67 far 3 29 10 - 5.7-9.7 H GLU 37 - HB3 TYR 27 far 0 96 0 - 6.6-10.0 HE3 TRP 17 - HB3 TYR 27 far 0 93 0 - 8.5-23.5 HE3 TRP 88 - HB2 PHE 106 far 0 66 0 - 8.8-11.1 HE3 TRP 17 - HB3 PHE 67 far 0 28 0 - 9.3-25.7 Violated in 0 structures by 0.00 A. Peak 303 from cnoeabs.peaks (7.70, 2.97, 38.91 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 28 + HB3 TYR 27 OK 96 100 100 96 3.6-4.6 4.7=61, 6104/1.8=43...(11) H PHE 106 + HB2 PHE 106 OK 67 67 100 100 2.1-2.9 4.0=93, 3438/1.8=87...(15) H GLU 28 - HB3 PHE 67 poor 8 33 25 - 3.8-8.8 Violated in 0 structures by 0.00 A. Peak 304 from cnoeabs.peaks (7.70, 4.55, 55.40 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.8-2.9 3.0=100 H PHE 106 - HA MET 59 far 0 53 0 - 6.6-11.2 Violated in 0 structures by 0.00 A. Peak 305 from cnoeabs.peaks (4.55, 4.55, 55.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 HA MET 59 + HA MET 59 OK 46 46 - 100 Peak 306 from cnoeabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-4.2 326=100, 1.8/309=70...(15) HB3 PRO 12 - HA MET 59 poor 11 53 20 - 2.7-13.4 HB3 PRO 12 - HA GLU 28 far 5 100 5 - 1.8-25.1 HG2 GLU 37 - HA GLU 28 far 0 90 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (1.86, 4.55, 55.40 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 9 90 10 - 1.9-14.3 HB2 LYS 93 - HA MET 59 far 0 45 0 - 7.5-15.2 HB2 LYS 93 - HA GLU 28 far 0 93 0 - 8.7-17.9 HG LEU 69 - HA MET 59 far 0 52 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 308 from cnoeabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-4.2 326=100, 1.8/309=70...(15) HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 12 - HA MET 59 poor 10 52 20 - 2.7-13.4 HB3 PRO 12 - HA GLU 28 far 5 100 5 - 1.8-25.1 HG2 GLU 37 - HA GLU 28 far 0 95 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 309 from cnoeabs.peaks (2.45, 4.55, 55.40 ppm; 3.45 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 333=95, 1.8/326=76...(14) HB2 ASP 65 - HA GLU 28 far 0 87 0 - 5.3-8.8 HG2 MET 11 - HA MET 59 far 0 45 0 - 5.7-17.0 HG2 MET 11 - HA GLU 28 far 0 93 0 - 6.0-28.3 HG2 MET 68 - HA GLU 28 far 0 73 0 - 7.1-11.7 HG2 MET 68 - HA MET 59 far 0 32 0 - 9.2-15.4 HB2 ASP 65 - HA MET 59 far 0 40 0 - 9.4-12.7 HB3 PRO 33 - HA GLU 28 far 0 83 0 - 9.6-15.1 Violated in 14 structures by 0.09 A. Peak 311 from cnoeabs.peaks (7.70, 2.22, 29.57 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.5-4.0 4.0=84, 6110/1.8=78...(21) Violated in 8 structures by 0.04 A. Peak 312 from cnoeabs.peaks (4.55, 2.22, 29.57 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 97 - HB2 GLU 28 far 5 100 5 - 4.2-15.8 HA PRO 98 - HB2 GLU 28 far 0 100 0 - 5.8-20.0 HA HIS 14 - HB2 GLU 28 far 0 57 0 - 6.8-21.6 Violated in 0 structures by 0.00 A. Peak 313 from cnoeabs.peaks (2.22, 2.22, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 314 from cnoeabs.peaks (1.86, 2.22, 29.57 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB2 GLU 28 far 5 90 5 - 3.3-15.9 HB2 LYS 93 - HB2 GLU 28 far 0 93 0 - 7.3-18.8 Violated in 0 structures by 0.00 A. Peak 315 from cnoeabs.peaks (2.22, 2.22, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Reference assignment not found: HG2 GLU 28 - HB2 GLU 28 Peak 316 from cnoeabs.peaks (2.45, 2.22, 29.57 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB2 GLU 28 far 4 87 5 - 4.8-8.6 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 5.4-11.2 HG2 MET 11 - HB2 GLU 28 far 0 93 0 - 6.7-27.9 Violated in 0 structures by 0.00 A. Peak 318 from cnoeabs.peaks (7.70, 1.86, 29.57 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.1-3.8 6110=100, 311/1.8=74...(20) Violated in 1 structures by 0.00 A. Peak 319 from cnoeabs.peaks (4.55, 1.86, 29.57 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 97 - HB3 GLU 28 far 5 100 5 - 4.0-16.4 HA PRO 98 - HB3 GLU 28 far 0 100 0 - 6.1-20.7 HA HIS 14 - HB3 GLU 28 far 0 57 0 - 6.8-22.8 Violated in 0 structures by 0.00 A. Peak 320 from cnoeabs.peaks (2.22, 1.86, 29.57 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 + HB3 GLU 28 OK 99 100 100 99 2.2-3.0 3.0=86, 326/3.0=38...(11) HB3 PRO 12 - HB3 GLU 28 far 5 100 5 - 3.6-26.0 HG2 GLU 37 - HB3 GLU 28 far 0 90 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 321 from cnoeabs.peaks (1.86, 1.86, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 322 from cnoeabs.peaks (2.22, 1.86, 29.57 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 12 - HB3 GLU 28 far 5 100 5 - 3.6-26.0 HG2 GLU 37 - HB3 GLU 28 far 0 95 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 323 from cnoeabs.peaks (2.45, 1.86, 29.57 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB3 GLU 28 far 9 87 10 - 3.0-8.7 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 7.1-10.9 HG2 MET 11 - HB3 GLU 28 far 0 93 0 - 8.3-29.4 HB3 PRO 33 - HB3 GLU 28 far 0 83 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 324 from cnoeabs.peaks (6.91, 1.86, 29.57 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 29 + HB3 GLU 28 OK 100 100 100 100 2.5-4.7 4.3=100 HE21 GLN 25 + HB3 GLU 28 OK 59 89 85 78 1.5-9.6 5.5/10860=34...(8) HE21 GLN 22 - HB3 GLU 28 far 10 97 10 - 5.3-16.9 QD PHE 23 - HB3 GLU 28 lone 1 63 40 3 3.0-11.1 10854/3.0=1 HD2 HIS 14 - HB3 GLU 28 far 0 95 0 - 7.3-25.7 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (7.70, 2.22, 36.00 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.9-4.5 332/1.8=76, 3.0/326=69...(15) H GLU 28 - HG2 GLU 37 far 0 84 0 - 9.8-13.1 Violated in 7 structures by 0.15 A. Peak 326 from cnoeabs.peaks (4.55, 2.22, 36.00 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.2-4.2 309/1.8=65, 3.8=62...(15) HA PRO 98 - HG2 GLU 28 far 5 100 5 - 4.6-18.3 HA LEU 97 - HG2 GLU 28 far 0 100 0 - 5.1-16.3 HA HIS 14 - HG2 GLU 28 far 0 57 0 - 5.6-23.2 HA GLU 28 - HG2 GLU 37 far 0 84 0 - 8.2-14.3 Violated in 8 structures by 0.14 A. Peak 327 from cnoeabs.peaks (2.22, 2.22, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 70 70 - 100 Reference assignment not found: HB2 GLU 28 - HG2 GLU 28 Peak 328 from cnoeabs.peaks (1.86, 2.22, 36.00 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HG2 GLU 28 far 5 90 5 - 4.7-14.7 HB2 LYS 36 - HG2 GLU 37 far 0 70 0 - 5.0-7.1 HB2 LYS 93 - HG2 GLU 28 far 0 93 0 - 6.2-18.5 HB3 GLU 28 - HG2 GLU 37 far 0 84 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 329 from cnoeabs.peaks (2.22, 2.22, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 75 75 - 100 Peak 330 from cnoeabs.peaks (2.45, 2.22, 36.00 ppm; 2.63 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 33 - HG2 GLU 37 lone 6 63 50 19 2.3-7.3 464/10582=5, 34/1.8=4...(9) HB2 ASP 65 - HG2 GLU 28 far 0 87 0 - 4.3-9.8 HG2 MET 68 - HG2 GLU 28 far 0 73 0 - 6.6-13.2 HG2 MET 11 - HG2 GLU 28 far 0 93 0 - 6.9-29.2 HG3 GLU 28 - HG2 GLU 37 far 0 84 0 - 8.9-16.8 HB2 ASP 65 - HG2 GLU 37 far 0 67 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (7.70, 2.45, 36.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-4.6 6112=74, 325/1.8=73...(20) Violated in 11 structures by 0.13 A. Peak 333 from cnoeabs.peaks (4.55, 2.45, 36.00 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.7 309=100, 326/1.8=79...(14) HA LEU 97 - HG3 GLU 28 far 5 100 5 - 4.9-16.2 HA PRO 98 - HG3 GLU 28 far 0 100 0 - 5.1-19.3 HA HIS 14 - HG3 GLU 28 far 0 57 0 - 5.8-22.4 Violated in 11 structures by 0.05 A. Peak 334 from cnoeabs.peaks (2.22, 2.45, 36.00 ppm; 2.88 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 * HB2 GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.2-3.0 3.0=92, 3.0/309=37...(12) HB3 PRO 12 - HG3 GLU 28 far 5 100 5 - 2.7-25.2 HG2 GLU 37 - HG3 GLU 28 far 0 90 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 335 from cnoeabs.peaks (1.86, 2.45, 36.00 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 5 90 5 - 4.0-14.8 HB2 LYS 93 - HG3 GLU 28 far 0 93 0 - 7.7-18.3 Violated in 0 structures by 0.00 A. Peak 336 from cnoeabs.peaks (2.22, 2.45, 36.00 ppm; 2.56 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HG3 GLU 28 OK 91 100 100 91 2.2-3.0 3.0=65, 3.0/309=28...(11) HB3 PRO 12 - HG3 GLU 28 far 5 100 5 - 2.7-25.2 HG2 GLU 37 - HG3 GLU 28 far 0 95 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 337 from cnoeabs.peaks (2.45, 2.45, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 339 from cnoeabs.peaks (6.91, 3.94, 58.31 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 29 + HA LEU 29 OK 100 100 100 100 2.6-2.9 3.0=100 QD PHE 23 - HA LEU 29 poor 19 63 30 - 3.2-13.5 HE21 GLN 25 - HA LEU 29 poor 18 89 30 66 3.0-13.2 371/372=14, 1.7/11302=13...(11) HE21 GLN 22 - HA LEU 29 far 10 97 10 - 4.4-16.8 Violated in 0 structures by 0.00 A. Peak 340 from cnoeabs.peaks (3.94, 3.94, 58.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 341 from cnoeabs.peaks (1.52, 3.94, 58.31 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 93 - HA LEU 29 far 0 100 0 - 6.3-16.1 HG2 LYS 34 - HA LEU 29 far 0 71 0 - 8.5-14.7 HG3 PRO 57 - HA LEU 29 far 0 99 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 342 from cnoeabs.peaks (1.49, 3.94, 58.31 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 34 - HA LEU 29 far 0 96 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 343 from cnoeabs.peaks (2.16, 3.94, 58.31 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 2.2-4.3 2.1/372=88, 3.7=87...(18) HB2 GLN 25 + HA LEU 29 OK 29 98 40 75 2.0-10.5 375/372=18, 6124/3.0=14...(13) Violated in 9 structures by 0.14 A. Peak 344 from cnoeabs.peaks (0.91, 3.94, 58.31 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.9-3.6 372=100, 352/2.9=43...(17) QG1 VAL 63 - HA LEU 29 far 5 99 5 - 3.4-9.1 QG2 VAL 63 - HA LEU 29 far 0 96 0 - 4.7-11.2 QG2 ILE 91 - HA LEU 29 far 0 96 0 - 7.4-12.1 HB2 LEU 64 - HA LEU 29 far 0 100 0 - 8.3-12.1 Violated in 14 structures by 0.33 A. Peak 345 from cnoeabs.peaks (0.96, 3.94, 58.31 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-4.1 380=99, 2.1/372=96...(19) HG3 ARG 35 - HA LEU 29 far 0 100 0 - 6.3-10.6 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 7.8-13.2 HB2 LEU 39 - HA LEU 29 far 0 85 0 - 8.7-14.0 Violated in 13 structures by 0.09 A. Peak 346 from cnoeabs.peaks (7.31, 3.94, 58.31 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 30 + HA LEU 29 OK 100 100 100 100 3.5-3.6 3.6=100 H PHE 67 - HA LEU 29 far 9 89 10 - 5.5-10.6 HZ2 TRP 17 - HA LEU 29 far 8 76 10 - 3.5-22.1 H ARG 35 - HA LEU 29 far 0 100 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 347 from cnoeabs.peaks (6.91, 1.52, 42.06 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.6 4.0=100 HE21 GLN 25 + HB2 LEU 29 OK 25 89 30 95 4.4-11.9 ~8073=40, 355/1.8=22...(23) QD PHE 23 - HB2 LEU 29 poor 16 63 25 - 2.6-12.7 HE21 GLN 22 - HB2 LEU 29 far 5 97 5 - 3.6-17.0 QD TYR 112 - HB2 LEU 29 far 0 85 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 348 from cnoeabs.peaks (3.94, 1.52, 42.06 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 lone 0 92 25 1 4.4-10.5 Violated in 0 structures by 0.00 A. Peak 349 from cnoeabs.peaks (1.52, 1.52, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 350 from cnoeabs.peaks (1.49, 1.52, 42.06 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB2 LEU 29 far 0 96 0 - 5.5-14.4 Violated in 0 structures by 0.00 A. Peak 351 from cnoeabs.peaks (2.16, 1.52, 42.06 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 25 + HB2 LEU 29 OK 43 98 45 98 2.5-9.6 359/1.8=27, ~9778=23...(32) Violated in 0 structures by 0.00 A. Peak 352 from cnoeabs.peaks (0.91, 1.52, 42.06 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.9-3.2 3.2=100 QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 5.5-9.3 QG2 VAL 63 - HB2 LEU 29 far 0 96 0 - 5.7-10.8 QG2 ILE 91 - HB2 LEU 29 far 0 96 0 - 6.0-11.9 HB2 LEU 64 - HB2 LEU 29 far 0 100 0 - 7.3-13.8 QD1 ILE 101 - HB2 LEU 29 far 0 60 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 353 from cnoeabs.peaks (0.96, 1.52, 42.06 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.2 3.1=100 HG3 ARG 35 - HB2 LEU 29 far 15 100 15 - 3.8-9.4 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 6.8-12.1 HB2 LEU 39 - HB2 LEU 29 far 0 85 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 354 from cnoeabs.peaks (7.31, 1.52, 42.06 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 30 + HB2 LEU 29 OK 100 100 100 100 1.7-4.1 4.2=100 H PHE 67 - HB2 LEU 29 poor 20 89 30 75 4.5-10.0 11232/3.2=35, 386/3.1=26...(9) H ARG 35 - HB2 LEU 29 far 5 100 5 - 5.9-11.4 HZ2 TRP 17 - HB2 LEU 29 far 4 76 5 - 4.4-23.8 Violated in 0 structures by 0.00 A. Peak 355 from cnoeabs.peaks (6.91, 1.49, 42.06 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.1-3.7 6123=100, 6122/1.8=84...(20) HE21 GLN 25 + HB3 LEU 29 OK 37 89 45 92 3.7-12.8 ~8073=36, ~11302=18...(22) QD PHE 23 - HB3 LEU 29 far 9 63 15 - 4.4-13.8 HE21 GLN 22 - HB3 LEU 29 far 5 97 5 - 4.8-16.3 QD TYR 112 - HB3 LEU 29 far 0 85 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 356 from cnoeabs.peaks (3.94, 1.49, 42.06 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 9 92 10 - 3.7-11.6 HA TYR 112 - HB3 LEU 29 far 0 57 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 357 from cnoeabs.peaks (1.52, 1.49, 42.06 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB3 LEU 29 far 0 71 0 - 6.0-13.6 HG2 LYS 93 - HB3 LEU 29 far 0 100 0 - 7.8-15.2 HG3 PRO 57 - HB3 LEU 29 far 0 99 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (1.49, 1.49, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 359 from cnoeabs.peaks (2.16, 1.49, 42.06 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 25 + HB3 LEU 29 OK 48 98 50 98 2.5-10.6 351/1.8=22, ~9778=21...(33) Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (0.91, 1.49, 42.06 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 QG1 VAL 63 - HB3 LEU 29 far 5 99 5 - 4.5-8.8 QG2 VAL 63 - HB3 LEU 29 far 5 96 5 - 4.9-11.2 QG2 ILE 91 - HB3 LEU 29 far 0 96 0 - 5.5-10.7 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 7.7-12.2 QD1 ILE 101 - HB3 LEU 29 far 0 60 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.96, 1.49, 42.06 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 35 - HB3 LEU 29 far 15 100 15 - 4.8-9.5 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 5.7-11.1 HB2 LEU 39 - HB3 LEU 29 far 0 85 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (7.31, 1.49, 42.06 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 30 + HB3 LEU 29 OK 100 100 100 100 1.8-4.1 4.2=100 H PHE 67 - HB3 LEU 29 poor 19 89 30 73 3.5-9.2 11232/3.2=32, 386/3.1=23...(9) HZ2 TRP 17 - HB3 LEU 29 far 4 76 5 - 3.8-23.3 H ARG 35 - HB3 LEU 29 far 0 100 0 - 6.8-10.6 Violated in 0 structures by 0.00 A. Peak 363 from cnoeabs.peaks (6.91, 2.16, 26.52 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 29 + HG LEU 29 OK 100 100 100 100 1.8-4.1 6124=74, 6125/2.1=66...(22) HE21 GLN 25 - HG LEU 29 poor 20 89 25 90 4.2-9.9 ~8073=37, 371/2.1=17...(21) HE21 GLN 22 - HG LEU 29 far 10 97 10 - 1.9-15.4 QD PHE 23 - HG LEU 29 far 6 63 10 - 3.4-12.0 QD TYR 112 - HG LEU 29 far 0 85 0 - 8.4-15.1 HE21 GLN 111 - HG LEU 29 far 0 71 0 - 9.6-20.9 Violated in 9 structures by 0.13 A. Peak 364 from cnoeabs.peaks (3.94, 2.16, 26.52 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 2.2-4.3 3.7=100 HA3 GLY 94 - HG LEU 29 far 5 92 5 - 4.7-11.1 HA TYR 112 - HG LEU 29 far 0 57 0 - 8.9-16.5 Violated in 2 structures by 0.03 A. Peak 365 from cnoeabs.peaks (1.52, 2.16, 26.52 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 34 - HG LEU 29 far 4 71 5 - 5.2-14.5 HG2 LYS 93 - HG LEU 29 far 0 100 0 - 7.5-14.3 HG3 PRO 57 - HG LEU 29 far 0 99 0 - 7.8-15.4 Violated in 0 structures by 0.00 A. Peak 366 from cnoeabs.peaks (1.49, 2.16, 26.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 34 - HG LEU 29 far 5 96 5 - 5.2-14.5 Violated in 0 structures by 0.00 A. Peak 367 from cnoeabs.peaks (2.16, 2.16, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 368 from cnoeabs.peaks (0.91, 2.16, 26.52 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 - HG LEU 29 far 0 96 0 - 5.7-8.9 QG2 ILE 91 - HG LEU 29 far 0 96 0 - 5.8-12.3 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 5.9-8.6 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 8.5-13.5 HB2 LEU 108 - HG LEU 29 far 0 93 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 369 from cnoeabs.peaks (0.96, 2.16, 26.52 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 35 + HG LEU 29 OK 22 100 35 62 3.8-11.1 10544/9769=21...(15) QD1 LEU 116 - HG LEU 29 far 0 63 0 - 5.5-12.8 HB2 LEU 39 - HG LEU 29 far 0 85 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 371 from cnoeabs.peaks (6.91, 0.91, 23.00 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.4-4.3 6125=72, 3.0/372=60...(27) HE21 GLN 25 + QD2 LEU 29 OK 28 89 35 91 2.7-9.2 1.7/8073=46...(24) HE21 GLN 22 - QD2 LEU 29 far 10 97 10 - 3.4-14.9 QD PHE 23 - QD2 LEU 29 far 3 63 5 - 4.6-9.8 QD TYR 112 - QD2 LEU 29 far 0 85 0 - 7.7-12.4 HD2 HIS 14 - QD2 LEU 29 far 0 95 0 - 8.7-19.3 HE21 GLN 111 - QD2 LEU 29 far 0 71 0 - 9.2-16.1 Violated in 5 structures by 0.12 A. Peak 372 from cnoeabs.peaks (3.94, 0.91, 23.00 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 29 + QD2 LEU 29 OK 99 100 100 99 1.9-3.6 344=82, 2.9/352=37...(16) HA3 GLY 94 - QD2 LEU 29 far 9 92 10 - 2.0-10.9 HA TYR 112 - QD2 LEU 29 far 0 57 0 - 8.1-12.8 Violated in 15 structures by 0.47 A. Peak 373 from cnoeabs.peaks (1.52, 0.91, 23.00 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-3.2 3.2=100 HG2 LYS 34 - QD2 LEU 29 far 7 71 10 - 4.1-12.4 HG2 LYS 93 - QD2 LEU 29 far 0 100 0 - 6.4-13.2 HG3 PRO 57 - QD2 LEU 29 far 0 99 0 - 7.3-12.0 HG3 ARG 55 - QD2 LEU 29 far 0 78 0 - 8.7-15.9 HD2 LYS 76 - QD2 LEU 29 far 0 99 0 - 9.0-17.0 HG3 LYS 76 - QD2 LEU 29 far 0 100 0 - 9.4-16.1 HG2 ARG 55 - QD2 LEU 29 far 0 83 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 374 from cnoeabs.peaks (1.49, 0.91, 23.00 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=94, 1.8/352=74...(19) HG2 LYS 34 - QD2 LEU 29 far 10 96 10 - 4.1-12.4 HG13 ILE 101 - QD2 LEU 29 far 0 100 0 - 9.3-17.0 Violated in 3 structures by 0.01 A. Peak 375 from cnoeabs.peaks (2.16, 0.91, 23.00 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 + QD2 LEU 29 OK 32 98 40 83 3.1-7.7 2.9/10532=22...(22) HB3 PRO 57 - QD2 LEU 29 far 0 68 0 - 8.9-14.0 HG2 GLN 111 - QD2 LEU 29 far 0 63 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (0.91, 0.91, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 377 from cnoeabs.peaks (0.96, 0.91, 23.00 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 ARG 35 - QD2 LEU 29 poor 13 100 40 32 1.7-9.6 10544/10851=7, 369/2.1=5...(12) HB2 LEU 39 - QD2 LEU 29 far 0 85 0 - 5.1-11.2 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 5.1-9.8 Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (7.31, 0.91, 23.00 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * H ASP 30 + QD2 LEU 29 OK 100 100 100 100 1.4-4.4 6134=81, 3.6/372=65...(17) H PHE 67 + QD2 LEU 29 OK 39 89 50 87 2.4-6.8 6646/8380=27, 386/2.1=20...(18) H ARG 35 - QD2 LEU 29 poor 16 100 30 52 4.0-10.1 6188/2.1=16...(14) HZ2 TRP 17 - QD2 LEU 29 far 0 76 0 - 5.4-18.5 QD TYR 115 - QD2 LEU 29 far 0 100 0 - 7.6-11.6 Violated in 5 structures by 0.09 A. Peak 379 from cnoeabs.peaks (6.91, 0.96, 25.10 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.0-4.2 6125/2.1=77, 6126=73...(28) HE21 GLN 25 + QD1 LEU 29 OK 34 89 40 95 2.6-8.5 ~8073=45, 3.5/9778=34...(24) QD PHE 23 - QD1 LEU 29 poor 13 63 20 - 3.9-10.5 HE21 GLN 22 - QD1 LEU 29 far 5 97 5 - 3.0-13.6 QD TYR 112 - QD1 LEU 29 far 0 85 0 - 6.0-10.8 HE21 GLN 111 - QD1 LEU 29 far 0 71 0 - 8.2-16.1 Violated in 2 structures by 0.01 A. Peak 380 from cnoeabs.peaks (3.94, 0.96, 25.10 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.4-4.1 345=100, 372/2.1=93...(18) HA3 GLY 94 - QD1 LEU 29 lone 1 92 25 5 3.8-8.4 9054/9779=3, 3.5/9057=1 HA TYR 112 - QD1 LEU 29 far 0 57 0 - 6.7-12.0 Violated in 15 structures by 0.20 A. Peak 381 from cnoeabs.peaks (1.52, 0.96, 25.10 ppm; 3.31 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 LYS 34 - QD1 LEU 29 poor 6 71 30 27 4.1-11.5 2.9/9779=6, 6178/6188=6...(8) HG2 LYS 93 - QD1 LEU 29 far 0 100 0 - 6.7-11.5 HG3 PRO 57 - QD1 LEU 29 far 0 99 0 - 7.3-11.8 HD2 LYS 76 - QD1 LEU 29 far 0 99 0 - 8.7-15.1 HG3 LYS 76 - QD1 LEU 29 far 0 100 0 - 9.0-14.2 HB2 LYS 123 - QD1 LEU 29 far 0 99 0 - 9.4-13.2 HG3 ARG 55 - QD1 LEU 29 far 0 78 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 382 from cnoeabs.peaks (1.49, 0.96, 25.10 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-3.2 3.1=100 HG2 LYS 34 - QD1 LEU 29 poor 9 96 30 32 4.1-11.5 6178/6188=8, 2.9/9779=6...(9) HB2 LYS 123 - QD1 LEU 29 far 0 60 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 383 from cnoeabs.peaks (2.16, 0.96, 25.10 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD1 LEU 29 poor 20 98 20 - 2.2-7.4 HB3 PRO 57 - QD1 LEU 29 far 0 68 0 - 8.6-14.0 HG2 GLN 111 - QD1 LEU 29 far 0 63 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 384 from cnoeabs.peaks (0.91, 0.96, 25.10 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 91 - QD1 LEU 29 far 0 96 0 - 4.0-8.8 QG2 VAL 63 - QD1 LEU 29 far 0 96 0 - 4.6-7.8 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 5.2-7.1 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 6.3-10.3 HB2 LEU 108 - QD1 LEU 29 far 0 93 0 - 6.4-12.9 QD1 ILE 101 - QD1 LEU 29 far 0 60 0 - 7.6-13.5 QG1 VAL 53 - QD1 LEU 29 far 0 98 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 385 from cnoeabs.peaks (0.96, 0.96, 25.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 386 from cnoeabs.peaks (7.31, 0.96, 25.10 ppm; 4.20 A): 3 out of 5 assignments used, quality = 1.00: * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 1.5-4.9 6135=82, 6134/2.1=77...(17) H PHE 67 + QD1 LEU 29 OK 75 89 85 99 2.5-6.5 8408/8075=46...(34) H ARG 35 + QD1 LEU 29 OK 40 100 50 79 3.6-9.0 6188=27, 10876/8075=21...(20) HZ2 TRP 17 - QD1 LEU 29 far 8 76 10 - 5.2-19.6 QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 387 from cnoeabs.peaks (7.31, 4.39, 53.18 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: * H ASP 30 + HA ASP 30 OK 100 100 100 100 2.8-2.9 3.0=100 HZ2 TRP 17 - HA ASN 96 far 0 31 0 - 5.0-19.9 HZ2 TRP 17 - HA ASP 30 far 0 76 0 - 6.0-25.8 QD TYR 115 - HA ASN 96 far 0 49 0 - 6.3-16.8 H PHE 67 - HA ASN 96 far 0 38 0 - 6.7-15.0 H ASP 30 - HA ASN 96 far 0 49 0 - 6.8-14.6 H ARG 35 - HA ASP 30 far 0 100 0 - 7.1-10.8 H PHE 67 - HA ASP 30 far 0 89 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 388 from cnoeabs.peaks (4.39, 4.39, 53.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HA ASP 30 OK 100 100 - 100 HA ASN 96 + HA ASN 96 OK 43 43 - 100 Peak 389 from cnoeabs.peaks (2.98, 4.39, 53.18 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ASP 30 + HA ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 1 24 5 - 4.3-10.1 HE2 LYS 93 - HA ASP 30 far 0 63 0 - 5.4-18.1 HB3 PHE 67 - HA ASP 30 far 0 68 0 - 5.7-12.0 HB3 PHE 67 - HA ASN 96 far 0 27 0 - 6.5-15.0 HB3 TYR 27 - HA ASP 30 far 0 98 0 - 7.0-11.6 HB2 ASP 30 - HA ASN 96 far 0 49 0 - 7.9-16.8 HB3 TYR 27 - HA ASN 96 far 0 46 0 - 9.2-16.9 HB2 PHE 106 - HA ASN 96 far 0 27 0 - 9.2-17.3 HB2 TYR 115 - HA ASN 96 far 0 26 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 390 from cnoeabs.peaks (3.07, 4.39, 53.18 ppm; 3.18 A): 1 out of 15 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 65 - HA ASN 96 poor 7 27 25 - 2.4-13.8 HE3 LYS 34 - HA ASP 30 far 0 98 0 - 5.0-15.8 HE2 LYS 34 - HA ASP 30 far 0 95 0 - 5.2-15.6 HB2 PHE 67 - HA ASP 30 far 0 68 0 - 6.7-13.4 HE2 LYS 34 - HA ASN 96 far 0 42 0 - 7.2-21.8 HB3 ASP 65 - HA ASP 30 far 0 68 0 - 7.3-11.5 HB2 TYR 27 - HA ASP 30 far 0 99 0 - 7.7-11.0 HB3 ASP 30 - HA ASN 96 far 0 49 0 - 8.1-17.0 HB2 PHE 67 - HA ASN 96 far 0 27 0 - 8.1-16.2 HB2 HIS 10 - HA ASN 96 far 0 39 0 - 8.1-24.5 HB2 TYR 27 - HA ASN 96 far 0 46 0 - 8.3-17.2 HE3 LYS 34 - HA ASN 96 far 0 46 0 - 8.8-22.9 HB3 TRP 88 - HA ASN 96 far 0 49 0 - 9.0-14.3 HB2 HIS 10 - HA ASP 30 far 0 90 0 - 9.2-32.0 Violated in 0 structures by 0.00 A. Peak 391 from cnoeabs.peaks (8.40, 4.39, 53.18 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 31 + HA ASP 30 OK 100 100 100 100 2.9-3.6 3.6=100 H GLY 31 - HA ASN 96 far 0 49 0 - 7.8-16.1 H LYS 61 - HA ASN 96 far 0 30 0 - 8.4-13.6 H SER 103 - HA ASN 96 far 0 49 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (7.31, 2.98, 42.06 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.4-3.7 3.8=100 H ARG 35 - HB2 ASP 30 far 5 100 5 - 4.3-10.9 H PHE 67 - HB2 ASP 30 far 0 89 0 - 6.7-12.6 HZ2 TRP 17 - HB2 ASP 30 far 0 76 0 - 7.9-27.9 Violated in 0 structures by 0.00 A. Peak 393 from cnoeabs.peaks (4.39, 2.98, 42.06 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 78 0 - 7.1-11.3 HB THR 18 - HB2 ASP 30 far 0 100 0 - 7.8-24.3 HA ASN 96 - HB2 ASP 30 far 0 96 0 - 7.9-16.8 Violated in 0 structures by 0.00 A. Peak 394 from cnoeabs.peaks (2.98, 2.98, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 30 + HB2 ASP 30 OK 100 100 - 100 Peak 395 from cnoeabs.peaks (3.07, 2.98, 42.06 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 34 - HB2 ASP 30 poor 20 98 20 - 3.4-13.6 HE2 LYS 34 - HB2 ASP 30 far 14 95 15 - 3.4-13.2 HB2 PHE 67 - HB2 ASP 30 far 0 68 0 - 5.3-12.1 HB3 ASP 65 - HB2 ASP 30 far 0 68 0 - 6.0-11.2 HB2 TYR 27 - HB2 ASP 30 far 0 99 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (4.39, 3.07, 42.06 ppm; 3.74 A): 1 out of 12 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 33 - HE3 LYS 34 poor 18 61 30 - 4.3-8.7 HA ASP 30 - HE3 LYS 34 far 4 86 5 - 5.0-15.8 HA ASP 30 - HE2 LYS 34 far 4 75 5 - 5.2-15.6 HA ARG 144 - HE2 LYS 86 far 3 60 5 - 4.6-22.2 HA ARG 144 - HE3 LYS 86 far 3 59 5 - 4.2-22.1 HA PRO 33 - HE2 LYS 34 far 3 52 5 - 4.5-9.2 HA PRO 33 - HB3 ASP 30 far 0 78 0 - 5.9-11.4 HB THR 18 - HB3 ASP 30 far 0 100 0 - 7.1-25.4 HA ASN 96 - HE2 LYS 34 far 0 68 0 - 7.2-21.8 HA ASN 96 - HB3 ASP 30 far 0 96 0 - 8.1-17.0 HA ASN 96 - HE3 LYS 34 far 0 78 0 - 8.8-22.9 Violated in 0 structures by 0.00 A. Peak 399 from cnoeabs.peaks (2.98, 3.07, 42.06 ppm; 3.09 A): 1 out of 23 assignments used, quality = 1.00: * HB2 ASP 30 + HB3 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 - HE2 LYS 34 poor 20 44 45 - 1.9-14.2 HB3 PHE 67 - HE3 LYS 34 poor 13 52 25 - 2.5-14.3 HB2 ASP 30 - HE3 LYS 34 far 13 86 15 - 3.4-13.6 HB2 ASP 30 - HE2 LYS 34 far 11 75 15 - 3.4-13.2 HA VAL 71 - HE3 LYS 34 far 4 84 5 - 4.3-22.2 HB3 PHE 67 - HB3 ASP 30 far 0 68 0 - 4.6-11.7 HB3 TYR 27 - HE3 LYS 34 far 0 81 0 - 4.9-14.1 HA VAL 71 - HE2 LYS 34 far 0 73 0 - 5.6-22.1 HB3 TYR 27 - HE2 LYS 34 far 0 71 0 - 5.7-14.7 HE2 LYS 93 - HB3 ASP 30 far 0 63 0 - 5.9-16.6 HB2 PHE 106 - HE3 LYS 86 far 0 61 0 - 7.0-11.3 HA VAL 82 - HE2 LYS 86 far 0 96 0 - 7.0-9.1 HA VAL 82 - HE3 LYS 86 far 0 95 0 - 7.2-9.1 HB3 TYR 27 - HB3 ASP 30 far 0 98 0 - 7.2-11.7 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 7.3-17.8 HE2 LYS 85 - HE3 LYS 86 far 0 54 0 - 8.0-11.5 HE2 LYS 85 - HE2 LYS 86 far 0 55 0 - 8.1-11.2 HB2 PHE 106 - HE2 LYS 86 far 0 62 0 - 8.2-11.9 HE2 LYS 93 - HE2 LYS 34 far 0 40 0 - 8.6-21.8 HB2 TYR 115 - HE2 LYS 34 far 0 42 0 - 9.6-18.7 HB2 TYR 115 - HE3 LYS 34 far 0 50 0 - 9.7-18.8 HB3 HIS 14 - HE3 LYS 34 far 0 78 0 - 10.0-30.8 Violated in 0 structures by 0.00 A. Peak 400 from cnoeabs.peaks (3.07, 3.07, 42.06 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HB3 ASP 30 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 96 96 - 100 HE3 LYS 86 + HE3 LYS 86 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 81 81 - 100 HE2 LYS 34 + HE2 LYS 34 OK 66 66 - 100 Peak 402 from cnoeabs.peaks (8.40, 3.60, 44.61 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA2 GLY 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 403 from cnoeabs.peaks (3.60, 3.60, 44.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA2 GLY 31 OK 100 100 - 100 Peak 404 from cnoeabs.peaks (4.47, 3.60, 44.61 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA2 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 405 from cnoeabs.peaks (8.26, 3.60, 44.61 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 32 + HA2 GLY 31 OK 100 100 100 100 2.2-3.4 3.5=100 H GLN 25 - HA2 GLY 31 far 9 95 10 - 3.4-12.9 H LEU 39 - HA2 GLY 31 far 0 97 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 406 from cnoeabs.peaks (8.40, 4.47, 44.61 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + HA3 GLY 31 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 407 from cnoeabs.peaks (3.60, 4.47, 44.61 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA3 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 408 from cnoeabs.peaks (4.47, 4.47, 44.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA3 GLY 31 OK 100 100 - 100 Peak 409 from cnoeabs.peaks (8.26, 4.47, 44.61 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 32 + HA3 GLY 31 OK 100 100 100 100 2.2-3.6 3.5=100 H GLN 25 - HA3 GLY 31 far 5 95 5 - 3.7-13.4 Violated in 0 structures by 0.00 A. Peak 411 from cnoeabs.peaks (4.64, 4.64, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 Peak 412 from cnoeabs.peaks (2.69, 4.64, 52.22 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 413 from cnoeabs.peaks (2.89, 4.64, 52.22 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 35 - HA ASP 32 poor 14 78 45 39 1.8-9.8 417/3.0=10, 8093/10798=9...(7) Violated in 0 structures by 0.00 A. Peak 414 from cnoeabs.peaks (8.26, 2.69, 42.22 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.1-3.8 6153=100, 6154/1.8=75...(9) H GLN 25 - HB2 ASP 32 far 9 95 10 - 3.2-12.6 H LEU 39 - HB2 ASP 32 far 0 97 0 - 6.9-10.3 Violated in 6 structures by 0.03 A. Peak 415 from cnoeabs.peaks (4.64, 2.69, 42.22 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 124 - HB2 ASP 32 far 0 76 0 - 8.0-22.6 Violated in 0 structures by 0.00 A. Peak 416 from cnoeabs.peaks (2.69, 2.69, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 417 from cnoeabs.peaks (2.89, 2.69, 42.22 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 35 - HB2 ASP 32 poor 15 78 40 49 3.3-9.1 3.8/10804=16...(8) Violated in 0 structures by 0.00 A. Peak 418 from cnoeabs.peaks (8.26, 2.89, 42.22 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: * H ASP 32 + HB3 ASP 32 OK 99 100 100 99 2.1-3.9 6154=90, 6153/1.8=85...(8) H GLN 25 - HB3 ASP 32 far 9 95 10 - 2.0-11.2 H LEU 39 - HB3 ASP 32 far 0 97 0 - 6.8-9.9 Violated in 4 structures by 0.04 A. Peak 419 from cnoeabs.peaks (4.64, 2.89, 42.22 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ASP 32 far 0 76 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 420 from cnoeabs.peaks (2.69, 2.89, 42.22 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 421 from cnoeabs.peaks (2.89, 2.89, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 Peak 422 from cnoeabs.peaks (4.64, 4.05, 51.07 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.3-3.3 423=100, 425/1.8=69...(16) HA ARG 124 - HD2 PRO 33 far 0 76 0 - 8.1-25.8 Violated in 1 structures by 0.01 A. Peak 423 from cnoeabs.peaks (4.05, 4.64, 52.22 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.3-3.3 422=97, 1.8/424=68...(16) HA LEU 26 - HA ASP 32 far 8 85 10 - 3.5-12.4 HA LYS 24 - HA ASP 32 far 0 99 0 - 5.4-13.3 HA LYS 34 - HA ASP 32 far 0 78 0 - 5.9-7.5 HA GLN 25 - HA ASP 32 far 0 98 0 - 6.2-13.8 Violated in 1 structures by 0.01 A. Peak 424 from cnoeabs.peaks (4.64, 4.09, 51.07 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.1-3.2 425=100, 423/1.8=69...(16) HA ARG 124 - HD3 PRO 33 far 0 76 0 - 9.7-25.3 Violated in 1 structures by 0.01 A. Peak 425 from cnoeabs.peaks (4.09, 4.64, 52.22 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 33 + HA ASP 32 OK 100 100 100 100 2.1-3.2 424=99, 1.8/422=68...(16) HA LEU 26 - HA ASP 32 far 8 76 10 - 3.5-12.4 HA LYS 34 - HA ASP 32 far 0 83 0 - 5.9-7.5 Violated in 1 structures by 0.01 A. Peak 426 from cnoeabs.peaks (4.41, 4.05, 51.07 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA ASP 30 - HD2 PRO 33 far 4 78 5 - 4.4-10.2 Violated in 0 structures by 0.00 A. Peak 427 from cnoeabs.peaks (2.04, 4.05, 51.07 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 LYS 34 + HD2 PRO 33 OK 59 99 60 100 4.9-7.2 4.1/433=48, 455=25...(49) HA ARG 35 - HD2 PRO 33 far 4 87 5 - 5.6-8.6 HB2 GLU 37 - HD2 PRO 33 far 3 65 5 - 5.3-10.2 Violated in 0 structures by 0.00 A. Peak 428 from cnoeabs.peaks (2.43, 4.05, 51.07 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 MET 68 - HD2 PRO 33 far 0 100 0 - 8.9-14.3 HG3 GLU 28 - HD2 PRO 33 far 0 83 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 429 from cnoeabs.peaks (2.10, 4.05, 51.07 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-2.7 2.3=100 HB2 LEU 26 - HD2 PRO 33 far 3 65 5 - 4.4-15.9 HB3 GLN 25 - HD2 PRO 33 far 0 100 0 - 5.7-15.1 HB3 LYS 36 - HD2 PRO 33 far 0 98 0 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 430 from cnoeabs.peaks (2.09, 4.05, 51.07 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HB2 LEU 26 - HD2 PRO 33 far 5 90 5 - 4.4-15.9 HB3 GLN 25 - HD2 PRO 33 far 0 99 0 - 5.7-15.1 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 431 from cnoeabs.peaks (4.05, 4.05, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 33 + HD2 PRO 33 OK 100 100 - 100 Peak 432 from cnoeabs.peaks (4.09, 4.05, 51.07 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 26 - HD2 PRO 33 far 0 76 0 - 4.9-14.1 HA LYS 34 - HD2 PRO 33 far 0 83 0 - 5.1-6.5 Violated in 0 structures by 0.00 A. Peak 433 from cnoeabs.peaks (8.89, 4.05, 51.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HD2 PRO 33 OK 100 100 100 100 2.6-4.0 441/1.8=67, 6158/3.0=64...(36) Violated in 0 structures by 0.00 A. Peak 434 from cnoeabs.peaks (4.41, 4.09, 51.07 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA ASP 30 - HD3 PRO 33 far 4 78 5 - 5.1-10.3 Violated in 0 structures by 0.00 A. Peak 435 from cnoeabs.peaks (2.04, 4.09, 51.07 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 LYS 34 - HD3 PRO 33 far 10 99 10 - 4.9-7.4 HB2 GLU 37 - HD3 PRO 33 far 0 65 0 - 5.9-9.1 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 436 from cnoeabs.peaks (2.43, 4.09, 51.07 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 MET 68 - HD3 PRO 33 far 0 100 0 - 7.7-14.7 HG3 GLU 28 - HD3 PRO 33 far 0 83 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 437 from cnoeabs.peaks (2.10, 4.09, 51.07 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HB2 LEU 26 - HD3 PRO 33 far 3 65 5 - 2.7-16.2 HB3 LYS 36 - HD3 PRO 33 far 0 98 0 - 5.8-11.4 HB3 GLN 25 - HD3 PRO 33 far 0 100 0 - 6.2-16.0 Violated in 0 structures by 0.00 A. Peak 438 from cnoeabs.peaks (2.09, 4.09, 51.07 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HB2 LEU 26 - HD3 PRO 33 far 5 90 5 - 2.7-16.2 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 5.8-11.4 HB3 GLN 25 - HD3 PRO 33 far 0 99 0 - 6.2-16.0 Violated in 0 structures by 0.00 A. Peak 439 from cnoeabs.peaks (4.05, 4.09, 51.07 ppm; 2.73 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 26 - HD3 PRO 33 far 4 85 5 - 3.5-14.4 HA LYS 34 - HD3 PRO 33 far 0 78 0 - 5.3-6.7 HA LYS 24 - HD3 PRO 33 far 0 99 0 - 6.6-15.1 HA GLN 25 - HD3 PRO 33 far 0 98 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 440 from cnoeabs.peaks (4.09, 4.09, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 33 + HD3 PRO 33 OK 100 100 - 100 Peak 441 from cnoeabs.peaks (8.89, 4.09, 51.07 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HD3 PRO 33 OK 100 100 100 100 2.6-4.3 433/1.8=86, 6158/3.0=74...(35) Violated in 0 structures by 0.00 A. Peak 442 from cnoeabs.peaks (4.41, 4.41, 64.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 33 + HA PRO 33 OK 100 100 - 100 Peak 443 from cnoeabs.peaks (2.04, 4.41, 64.61 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HA PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HA PRO 33 poor 8 65 40 31 3.8-8.5 11711/10787=9...(11) HB3 LYS 34 - HA PRO 33 far 0 99 0 - 5.4-6.6 HA ARG 35 - HA PRO 33 far 0 87 0 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 444 from cnoeabs.peaks (2.43, 4.41, 64.61 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HA PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 28 - HA PRO 33 far 0 83 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (2.10, 4.41, 64.61 ppm; 3.61 A): 2 out of 5 assignments used, quality = 0.99: * HG2 PRO 33 + HA PRO 33 OK 94 100 100 94 3.9-4.0 3.8=83, 1.8/474=37...(6) HG3 PRO 33 + HA PRO 33 OK 90 97 100 93 3.9-4.0 3.8=83, 1.8/466=37...(6) HB3 LYS 36 - HA PRO 33 far 15 98 15 - 4.6-8.6 HB2 LEU 26 - HA PRO 33 far 0 65 0 - 5.7-15.0 HB3 GLN 25 - HA PRO 33 far 0 100 0 - 6.5-16.3 Violated in 0 structures by 0.00 A. Peak 446 from cnoeabs.peaks (2.09, 4.41, 64.61 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 95 100 100 95 3.9-4.0 3.8=87, 1.8/466=38...(7) HG2 PRO 33 + HA PRO 33 OK 92 97 100 95 3.9-4.0 3.8=87, 1.8/474=38...(8) HB3 LYS 36 - HA PRO 33 far 15 100 15 - 4.6-8.6 HB2 LEU 26 - HA PRO 33 far 0 90 0 - 5.7-15.0 HB3 GLN 25 - HA PRO 33 far 0 99 0 - 6.5-16.3 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (4.05, 4.41, 64.61 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 75 78 100 95 4.5-5.0 3.0/6156=69, ~6158=34...(14) HA LEU 26 - HA PRO 33 far 4 85 5 - 5.1-13.6 HA LYS 24 - HA PRO 33 far 0 99 0 - 5.9-16.4 HA GLN 25 - HA PRO 33 far 0 98 0 - 7.7-15.4 Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (4.09, 4.41, 64.61 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 80 83 100 97 4.5-5.0 3.0/6156=73, ~6158=38...(14) HA LEU 26 - HA PRO 33 far 4 76 5 - 5.1-13.6 Violated in 0 structures by 0.00 A. Peak 449 from cnoeabs.peaks (8.89, 4.41, 64.61 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HA PRO 33 OK 100 100 100 100 3.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 450 from cnoeabs.peaks (4.41, 2.04, 32.01 ppm; 2.96 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 33 - HB3 LYS 34 far 0 90 0 - 5.4-6.6 HA ASP 30 - HB2 PRO 33 far 0 78 0 - 6.2-12.7 HA ASP 40 - HB3 LYS 34 far 0 80 0 - 9.2-13.1 HA ASP 30 - HB3 LYS 34 far 0 64 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 451 from cnoeabs.peaks (2.04, 2.04, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HB2 PRO 33 OK 100 100 - 100 HB3 LYS 34 + HB3 LYS 34 OK 87 87 - 100 HB2 PRO 52 + HB2 PRO 52 OK 65 65 - 100 Peak 452 from cnoeabs.peaks (2.43, 2.04, 32.01 ppm; 2.51 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 47 + HB2 PRO 52 OK 32 73 65 68 2.0-4.6 3.6/10674=17...(19) HG3 GLN 47 + HB2 PRO 52 OK 27 73 55 68 2.1-4.9 3.6/10674=17...(19) HB3 PRO 33 - HB3 LYS 34 far 4 90 5 - 3.8-6.3 QE MET 46 - HB2 PRO 52 far 3 62 5 - 3.8-7.9 HG2 MET 68 - HB3 LYS 34 far 0 89 0 - 7.1-15.0 QE MET 46 - HB3 LYS 34 far 0 75 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 453 from cnoeabs.peaks (2.10, 2.04, 32.01 ppm; 4.11 A): 5 out of 14 assignments used, quality = 1.00: * HG2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HB3 LYS 34 OK 76 90 85 100 3.4-6.7 10995/2.9=28...(45) HG3 PRO 33 + HB3 LYS 34 OK 29 84 35 100 3.8-7.2 6159/4.1=26...(54) HB2 LEU 26 + HB3 LYS 34 OK 22 53 45 91 4.1-16.9 ~498=16, ~10919=16...(37) HB VAL 53 - HB2 PRO 52 far 0 77 0 - 5.8-7.5 HB2 LEU 26 - HB2 PRO 33 far 0 65 0 - 6.2-17.1 HB3 LYS 36 - HB2 PRO 33 far 0 98 0 - 6.6-10.7 HB3 LYS 36 - HB3 LYS 34 far 0 86 0 - 7.6-10.2 HD2 ARG 49 - HB2 PRO 52 far 0 39 0 - 8.0-10.8 HB3 GLN 25 - HB2 PRO 33 far 0 100 0 - 8.0-17.9 HG2 GLU 122 - HB3 LYS 34 far 0 64 0 - 8.5-26.1 HB3 GLN 25 - HB3 LYS 34 far 0 89 0 - 8.5-17.7 HG2 PRO 118 - HB2 PRO 52 far 0 68 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (2.09, 2.04, 32.01 ppm; 4.11 A): 5 out of 14 assignments used, quality = 1.00: * HG3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HB3 LYS 34 OK 71 84 85 100 3.4-6.7 10995/2.9=27...(45) HB2 LEU 26 + HB3 LYS 34 OK 32 76 45 92 4.1-16.9 ~498=16, ~10919=16...(37) HG3 PRO 33 + HB3 LYS 34 OK 31 90 35 100 3.8-7.2 10997/2.9=28...(54) HB VAL 53 - HB2 PRO 52 far 0 73 0 - 5.8-7.5 HB2 LEU 26 - HB2 PRO 33 far 0 90 0 - 6.2-17.1 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 6.6-10.7 HB3 LYS 36 - HB3 LYS 34 far 0 90 0 - 7.6-10.2 HD2 ARG 49 - HB2 PRO 52 far 0 60 0 - 8.0-10.8 HB3 GLN 25 - HB2 PRO 33 far 0 99 0 - 8.0-17.9 HG2 GLU 122 - HB3 LYS 34 far 0 84 0 - 8.5-26.1 HB3 GLN 25 - HB3 LYS 34 far 0 87 0 - 8.5-17.7 HG2 PRO 118 - HB2 PRO 52 far 0 77 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 455 from cnoeabs.peaks (4.05, 2.04, 32.01 ppm; 3.95 A): 3 out of 11 assignments used, quality = 1.00: * HD2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 34 + HB3 LYS 34 OK 64 64 100 100 2.2-3.0 3.0=100 HD2 PRO 33 + HB3 LYS 34 OK 54 90 60 99 4.9-7.2 433/4.1=44, 427=32...(44) HA LYS 34 - HB2 PRO 33 far 8 78 10 - 5.4-5.8 HA LEU 26 - HB3 LYS 34 far 7 71 10 - 3.8-15.3 HA VAL 53 - HB2 PRO 52 far 0 41 0 - 5.5-5.9 HA LYS 24 - HB2 PRO 33 far 0 99 0 - 6.8-17.5 HA LEU 26 - HB2 PRO 33 far 0 85 0 - 6.8-15.6 HA LYS 24 - HB3 LYS 34 far 0 87 0 - 7.6-15.8 HA GLN 25 - HB3 LYS 34 far 0 86 0 - 8.4-18.2 HA GLN 25 - HB2 PRO 33 far 0 98 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (4.09, 2.04, 32.01 ppm; 3.92 A): 3 out of 8 assignments used, quality = 1.00: * HD3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HA PRO 52 + HB2 PRO 52 OK 76 76 100 100 2.3-2.3 2.3=100 HA LYS 34 + HB3 LYS 34 OK 69 69 100 100 2.2-3.0 3.0=100 HD3 PRO 33 - HB3 LYS 34 far 9 90 10 - 4.9-7.4 HA LYS 34 - HB2 PRO 33 far 8 83 10 - 5.4-5.8 HA LEU 26 - HB3 LYS 34 far 6 62 10 - 3.8-15.3 HA VAL 53 - HB2 PRO 52 far 0 67 0 - 5.5-5.9 HA LEU 26 - HB2 PRO 33 far 0 76 0 - 6.8-15.6 Violated in 0 structures by 0.00 A. Peak 457 from cnoeabs.peaks (8.89, 2.04, 32.01 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HB2 PRO 33 OK 100 100 100 100 3.5-4.6 4.3=100 H LYS 34 + HB3 LYS 34 OK 90 90 100 100 2.7-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 458 from cnoeabs.peaks (4.41, 2.43, 32.01 ppm; 2.74 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 30 - HG2 MET 68 far 4 71 5 - 4.0-11.3 HB THR 18 - HG2 MET 11 far 0 52 0 - 5.5-20.8 HA ASP 30 - HB3 PRO 33 far 0 78 0 - 7.1-13.5 HA PRO 57 - HG2 MET 11 far 0 89 0 - 7.1-18.7 HA ILE 58 - HG2 MET 11 far 0 64 0 - 8.6-14.6 HA ASP 30 - HG2 MET 11 far 0 64 0 - 9.6-28.4 HB THR 18 - HG2 MET 68 far 0 59 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 459 from cnoeabs.peaks (2.04, 2.43, 32.01 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 37 - HB3 PRO 33 poor 13 65 20 - 2.6-8.8 HB3 LYS 34 - HB3 PRO 33 far 5 99 5 - 3.8-6.3 HG3 PRO 98 - HG2 MET 11 far 0 72 0 - 4.5-18.2 HB3 GLN 62 - HG2 MET 11 far 0 48 0 - 4.8-15.8 HG2 PRO 98 - HG2 MET 11 far 0 87 0 - 5.5-17.4 HA ARG 35 - HG2 MET 68 far 0 80 0 - 6.1-12.5 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 7.0-8.4 HB3 LYS 34 - HG2 MET 68 far 0 93 0 - 7.1-15.0 HB3 GLN 62 - HG2 MET 68 far 0 54 0 - 8.2-12.5 HB2 GLU 90 - HG2 MET 68 far 0 88 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 460 from cnoeabs.peaks (2.43, 2.43, 32.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HB3 PRO 33 OK 100 100 - 100 HG2 MET 68 + HG2 MET 68 OK 95 95 - 100 HG2 MET 11 + HG2 MET 11 OK 87 87 - 100 Peak 461 from cnoeabs.peaks (2.10, 2.43, 32.01 ppm; 3.04 A): 2 out of 15 assignments used, quality = 1.00: * HG2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.7 2.3=100 HB2 LEU 26 - HG2 MET 68 poor 15 59 25 - 1.8-9.4 HB3 LYS 61 - HG2 MET 11 far 0 55 0 - 5.1-13.0 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 5.2-12.2 HB2 LEU 26 - HB3 PRO 33 far 0 65 0 - 5.8-17.4 HB3 LYS 36 - HB3 PRO 33 far 0 98 0 - 6.6-10.6 HG2 GLN 111 - HG2 MET 11 far 0 48 0 - 6.6-20.9 HG2 PRO 33 - HG2 MET 68 far 0 96 0 - 7.4-16.1 HG3 PRO 33 - HG2 MET 68 far 0 90 0 - 8.0-16.2 HB3 GLN 25 - HB3 PRO 33 far 0 100 0 - 8.4-17.9 HB3 GLN 25 - HG2 MET 11 far 0 88 0 - 8.7-23.0 HB VAL 73 - HG2 MET 68 far 0 78 0 - 9.0-11.4 HB2 GLU 75 - HG2 MET 68 far 0 73 0 - 9.3-11.8 HB3 LYS 36 - HG2 MET 68 far 0 92 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 462 from cnoeabs.peaks (2.09, 2.43, 32.01 ppm; 3.10 A): 2 out of 15 assignments used, quality = 1.00: * HG3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.7 2.3=100 HB2 LEU 26 - HG2 MET 68 lone 3 83 25 14 1.8-9.4 247/2.9=4, 3.2/9916=3...(6) HB3 GLN 62 - HG2 MET 11 far 0 68 0 - 4.8-15.8 HB3 LYS 61 - HG2 MET 11 far 0 77 0 - 5.1-13.0 HB3 GLN 25 - HG2 MET 68 far 0 94 0 - 5.2-12.2 HB2 LEU 26 - HB3 PRO 33 far 0 90 0 - 5.8-17.4 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 6.6-10.6 HG2 PRO 33 - HG2 MET 68 far 0 90 0 - 7.4-16.1 HG3 PRO 33 - HG2 MET 68 far 0 96 0 - 8.0-16.2 HB3 GLN 62 - HG2 MET 68 far 0 76 0 - 8.2-12.5 HB3 GLN 25 - HB3 PRO 33 far 0 99 0 - 8.4-17.9 HB3 GLN 25 - HG2 MET 11 far 0 87 0 - 8.7-23.0 HB VAL 73 - HG2 MET 68 far 0 51 0 - 9.0-11.4 HB3 LYS 36 - HG2 MET 68 far 0 96 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (4.05, 2.43, 32.01 ppm; 3.70 A): 3 out of 15 assignments used, quality = 1.00: * HD2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 78 78 100 99 3.7-4.5 3.0/6158=53, ~6156=30...(38) HA LYS 24 + HG2 MET 68 OK 42 93 55 83 1.6-13.7 4.0/11372=21, 3.0/21=12...(27) HA LEU 26 - HG2 MET 68 poor 19 78 25 - 2.5-7.5 HA GLN 25 - HG2 MET 68 lone 5 92 25 20 3.6-10.5 8060/9915=5...(7) HA LEU 26 - HB3 PRO 33 far 0 85 0 - 6.5-15.9 HA LYS 24 - HB3 PRO 33 far 0 99 0 - 8.1-17.3 HA LYS 24 - HG2 MET 11 far 0 86 0 - 8.5-26.7 HA VAL 63 - HG2 MET 11 far 0 55 0 - 8.5-15.8 HA GLU 90 - HG2 MET 68 far 0 64 0 - 8.6-12.3 HD2 PRO 33 - HG2 MET 68 far 0 96 0 - 8.9-14.3 HA LYS 34 - HG2 MET 68 far 0 71 0 - 9.0-14.8 HA GLU 90 - HG2 MET 11 far 0 57 0 - 9.1-25.1 HA VAL 63 - HG2 MET 68 far 0 61 0 - 9.4-12.6 HA GLN 25 - HB3 PRO 33 far 0 98 0 - 9.7-17.9 Violated in 2 structures by 0.00 A. Peak 464 from cnoeabs.peaks (4.09, 2.43, 32.01 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: * HD3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 82 83 100 99 3.7-4.5 3.0/6158=51, ~6156=29...(37) HA LEU 26 - HG2 MET 68 poor 17 69 25 - 2.5-7.5 HA THR 99 - HG2 MET 11 far 0 85 0 - 5.5-20.9 HB THR 110 - HG2 MET 11 far 0 80 0 - 6.5-26.1 HA LEU 26 - HB3 PRO 33 far 0 76 0 - 6.5-15.9 HD3 PRO 33 - HG2 MET 68 far 0 96 0 - 7.7-14.7 HA GLU 90 - HG2 MET 68 far 0 81 0 - 8.6-12.3 HA LYS 34 - HG2 MET 68 far 0 76 0 - 9.0-14.8 HA GLU 90 - HG2 MET 11 far 0 74 0 - 9.1-25.1 Violated in 7 structures by 0.02 A. Peak 466 from cnoeabs.peaks (4.41, 2.10, 27.30 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 33 + HG2 PRO 33 OK 97 100 100 97 3.9-4.0 3.8=90, 446/1.8=38...(7) HA PRO 33 + HG3 PRO 33 OK 86 90 100 96 3.9-4.0 3.8=90, 445/1.8=39...(7) HA ASP 30 - HG3 PRO 33 far 3 64 5 - 4.4-12.5 HA ASP 30 - HG2 PRO 33 far 0 78 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 467 from cnoeabs.peaks (2.04, 2.10, 27.30 ppm; 4.11 A): 4 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HB3 LYS 34 + HG2 PRO 33 OK 84 99 85 100 3.4-6.7 2.9/10995=28...(45) HB3 LYS 34 + HG3 PRO 33 OK 30 86 35 100 3.8-7.2 4.1/6159=26, 427/2.3=25...(54) HB2 GLU 37 - HG3 PRO 33 poor 13 53 25 - 4.7-10.3 HB2 GLU 37 - HG2 PRO 33 poor 10 65 35 44 3.5-8.6 443/3.8=11, 459/2.3=7...(16) HA ARG 35 - HG2 PRO 33 far 0 87 0 - 6.3-8.5 HA ARG 35 - HG3 PRO 33 far 0 72 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (2.43, 2.10, 27.30 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.7 2.3=100 HG2 MET 68 - HG2 PRO 33 far 0 100 0 - 7.4-16.1 HG2 MET 68 - HG3 PRO 33 far 0 89 0 - 8.0-16.2 Violated in 0 structures by 0.00 A. Peak 469 from cnoeabs.peaks (2.10, 2.10, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 33 + HG2 PRO 33 OK 100 100 - 100 HG3 PRO 33 + HG3 PRO 33 OK 83 83 - 100 Peak 470 from cnoeabs.peaks (2.09, 2.10, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 33 + HG2 PRO 33 OK 97 97 - 100 HG3 PRO 33 + HG3 PRO 33 OK 90 90 - 100 Reference assignment not found: HG3 PRO 33 - HG2 PRO 33 Peak 471 from cnoeabs.peaks (4.05, 2.10, 27.30 ppm; 3.42 A): 3 out of 9 assignments used, quality = 1.00: * HD2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.7 2.3=100 HA LYS 34 + HG2 PRO 33 OK 62 78 80 98 4.0-5.9 3.0/6159=26, ~6158=23...(40) HA LYS 34 - HG3 PRO 33 poor 13 64 20 - 4.3-6.3 HA LEU 26 - HG2 PRO 33 far 0 85 0 - 5.1-15.7 HA LEU 26 - HG3 PRO 33 far 0 70 0 - 5.7-16.3 HA LYS 24 - HG2 PRO 33 far 0 99 0 - 8.7-15.6 HA LYS 24 - HG3 PRO 33 far 0 86 0 - 8.7-16.5 HA GLN 25 - HG2 PRO 33 far 0 98 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (4.09, 2.10, 27.30 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 65 83 80 98 4.0-5.9 464/2.3=26, 3.0/6159=26...(40) HA LYS 34 - HG3 PRO 33 poor 14 68 20 - 4.3-6.3 HA LEU 26 - HG2 PRO 33 far 0 76 0 - 5.1-15.7 HA LEU 26 - HG3 PRO 33 far 0 62 0 - 5.7-16.3 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (8.89, 2.10, 27.30 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.1-3.9 6158/2.3=67, 433/2.3=63...(25) H LYS 34 + HG3 PRO 33 OK 89 90 100 100 1.7-5.1 6158/2.3=67, 433/2.3=63...(34) Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (4.41, 2.09, 27.30 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.99: * HA PRO 33 + HG3 PRO 33 OK 95 100 100 95 3.9-4.0 3.8=87, 445/1.8=38...(8) HA PRO 33 + HG2 PRO 33 OK 86 90 100 96 3.9-4.0 3.8=87, 446/1.8=37...(8) HA ASP 30 - HG3 PRO 33 far 4 78 5 - 4.4-12.5 HA ASP 30 - HG2 PRO 33 far 0 64 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 475 from cnoeabs.peaks (2.04, 2.09, 27.30 ppm; 4.11 A): 4 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HB3 LYS 34 + HG2 PRO 33 OK 73 86 85 100 3.4-6.7 4.1/6159=26...(45) HB3 LYS 34 + HG3 PRO 33 OK 34 99 35 100 3.8-7.2 2.9/10997=28, 427/2.3=25...(54) HB2 GLU 37 - HG2 PRO 33 poor 18 53 35 - 3.5-8.6 HB2 GLU 37 - HG3 PRO 33 poor 16 65 25 - 4.7-10.3 HA ARG 35 - HG2 PRO 33 far 0 72 0 - 6.3-8.5 HA ARG 35 - HG3 PRO 33 far 0 87 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 476 from cnoeabs.peaks (2.43, 2.09, 27.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.7 2.3=100 HG2 MET 68 - HG2 PRO 33 far 0 89 0 - 7.4-16.1 HG2 MET 68 - HG3 PRO 33 far 0 100 0 - 8.0-16.2 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (2.10, 2.09, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 33 + HG3 PRO 33 OK 97 97 - 100 HG2 PRO 33 + HG2 PRO 33 OK 90 90 - 100 Reference assignment not found: HG2 PRO 33 - HG3 PRO 33 Peak 478 from cnoeabs.peaks (2.09, 2.09, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 33 + HG3 PRO 33 OK 100 100 - 100 HG2 PRO 33 + HG2 PRO 33 OK 83 83 - 100 Peak 479 from cnoeabs.peaks (4.05, 2.09, 27.30 ppm; 3.42 A): 3 out of 9 assignments used, quality = 1.00: * HD2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 50 64 80 98 4.0-5.9 3.0/6159=24, ~6158=23...(41) HA LYS 34 - HG3 PRO 33 poor 16 78 20 - 4.3-6.3 HA LEU 26 - HG2 PRO 33 far 0 70 0 - 5.1-15.7 HA LEU 26 - HG3 PRO 33 far 0 85 0 - 5.7-16.3 HA LYS 24 - HG2 PRO 33 far 0 86 0 - 8.7-15.6 HA LYS 24 - HG3 PRO 33 far 0 99 0 - 8.7-16.5 HA GLN 25 - HG2 PRO 33 far 0 85 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 480 from cnoeabs.peaks (4.09, 2.09, 27.30 ppm; 3.39 A): 3 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 54 68 80 98 4.0-5.9 464/2.3=26, 3.0/6159=24...(40) HA LYS 34 - HG3 PRO 33 poor 17 83 20 - 4.3-6.3 HA LEU 26 - HG2 PRO 33 far 0 62 0 - 5.1-15.7 HA LEU 26 - HG3 PRO 33 far 0 76 0 - 5.7-16.3 Violated in 0 structures by 0.00 A. Peak 481 from cnoeabs.peaks (8.89, 2.09, 27.30 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HG3 PRO 33 OK 100 100 100 100 1.7-5.1 6158/2.3=74, 433/2.3=70...(36) H LYS 34 + HG2 PRO 33 OK 90 90 100 100 2.1-3.9 6158/2.3=74, 433/2.3=70...(26) Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (8.89, 4.07, 57.19 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 34 + HA LYS 34 OK 100 100 100 100 2.6-2.9 3.0=100 H LYS 34 - HA LEU 26 far 5 99 5 - 3.8-13.1 H ASN 84 - HA LEU 132 far 0 69 0 - 6.3-7.6 H MET 113 - HA LEU 132 far 0 37 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 483 from cnoeabs.peaks (4.07, 4.07, 57.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HA LYS 34 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 99 99 - 100 HA LEU 132 + HA LEU 132 OK 70 70 - 100 Peak 484 from cnoeabs.peaks (1.96, 4.07, 57.19 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 34 - HA LEU 26 far 15 99 15 - 4.0-14.4 QE MET 113 - HA LEU 132 far 4 35 10 - 3.9-5.5 HB VAL 63 - HA LEU 26 far 0 64 0 - 5.8-11.4 HB ILE 56 - HA LEU 26 far 0 97 0 - 5.9-11.7 QE MET 59 - HA LEU 26 far 0 66 0 - 7.8-14.5 HB3 ARG 124 - HA LYS 34 far 0 97 0 - 9.2-22.1 HB3 ARG 124 - HA LEU 132 far 0 64 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.03, 4.07, 57.19 ppm; 3.14 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 37 + HA LYS 34 OK 70 85 100 82 1.6-4.4 3.0/10918=35...(14) HB3 GLU 37 + HA LYS 34 OK 59 78 95 79 2.7-5.7 3.0/10918=35...(11) HA ARG 35 + HA LEU 26 OK 23 66 55 65 2.0-10.4 3.9/10544=18, 3.9/241=13...(21) HB3 LYS 34 - HA LEU 26 far 5 99 5 - 3.8-15.3 HA ARG 35 - HA LYS 34 far 0 68 0 - 4.6-5.0 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.4-5.8 HB2 GLU 37 - HA LEU 26 far 0 83 0 - 6.3-12.5 HB2 PRO 33 - HA LEU 26 far 0 97 0 - 6.8-15.6 HB3 GLU 37 - HA LEU 26 far 0 76 0 - 7.8-13.3 HG3 GLU 122 - HA LYS 34 far 0 63 0 - 9.0-24.6 HG3 GLU 122 - HA LEU 132 far 0 37 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 486 from cnoeabs.peaks (1.50, 4.07, 57.19 ppm; 3.21 A): 5 out of 13 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 99 100 100 99 3.0-4.2 4.0=53, 6166/3.0=51...(33) HB3 LEU 29 + HA LEU 26 OK 46 94 60 81 2.1-7.3 3.0/9769=32...(18) QB ALA 134 + HA LEU 132 OK 45 51 95 93 4.2-4.7 10425/2.8=37...(13) QB ALA 135 + HA LEU 132 OK 43 44 100 98 2.9-3.5 4586=60, 2.9/7728=39...(16) HB2 LEU 29 + HA LEU 26 OK 33 69 60 81 3.3-7.0 3.0/9769=32...(18) HG2 LYS 34 - HA LEU 26 far 10 99 10 - 4.4-15.1 HB2 LYS 123 - HA LYS 34 far 0 89 0 - 5.0-20.1 HG3 PRO 57 - HA LEU 26 far 0 83 0 - 7.3-13.2 HB2 LEU 29 - HA LYS 34 far 0 71 0 - 8.4-14.5 HB3 LEU 29 - HA LYS 34 far 0 96 0 - 8.9-13.9 HG3 LYS 85 - HA LEU 132 far 0 50 0 - 9.2-12.2 HB2 LYS 123 - HA LEU 26 far 0 87 0 - 9.4-16.0 HG2 LYS 93 - HA LEU 26 far 0 61 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 487 from cnoeabs.peaks (1.63, 4.07, 57.19 ppm; 3.67 A): 2 out of 11 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.4-4.2 4.0=79, 6167/3.0=69...(36) HB3 LEU 26 + HA LEU 26 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 LYS 34 - HA LEU 26 far 15 99 15 - 2.8-13.4 HB3 LEU 26 - HA LYS 34 far 10 99 10 - 4.7-15.0 HG13 ILE 136 - HA LEU 132 far 4 42 10 - 4.3-6.7 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 5.9-9.7 HB3 LEU 64 - HA LEU 26 far 0 94 0 - 7.4-13.0 HB2 LEU 97 - HA LEU 26 far 0 74 0 - 8.2-15.6 HB2 PRO 57 - HA LEU 26 far 0 79 0 - 8.5-15.5 HG2 ARG 140 - HA LEU 132 far 0 41 0 - 8.7-10.9 HD3 LYS 93 - HA LEU 26 far 0 76 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 488 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 3.58 A): 6 out of 20 assignments used, quality = 0.99: * HD2 LYS 34 + HA LYS 34 OK 90 100 90 100 2.1-5.3 4.7=43, 2.9/486=31...(37) HD3 LYS 34 + HA LYS 34 OK 60 100 60 100 3.5-5.4 4.7=43, 2.9/486=31...(35) HD2 LYS 34 + HA LEU 26 OK 48 99 65 74 2.0-13.0 549=19, 1.8/549=12...(32) HD3 LYS 34 + HA LEU 26 OK 43 99 60 73 2.7-13.6 549=16, 1.8/538=14...(29) HB VAL 80 + HA LEU 132 OK 42 42 100 100 3.6-4.3 2.1/8748=77...(21) HB3 ARG 35 + HA LEU 26 OK 25 69 40 92 1.9-8.9 2.9/10544=30, 2.9/241=22...(37) HG LEU 39 - HA LEU 26 poor 16 81 20 - 4.5-8.0 HD3 LYS 36 - HA LYS 34 poor 14 60 45 53 2.8-6.7 10800/10582=16...(8) HG LEU 39 - HA LYS 34 far 4 83 5 - 4.9-7.2 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.8-6.6 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 6.0-8.0 HD3 LYS 36 - HA LEU 26 far 0 58 0 - 6.4-10.9 HG2 PRO 57 - HA LEU 26 far 0 97 0 - 7.0-14.3 HB2 ARG 124 - HA LYS 34 far 0 98 0 - 7.8-23.6 HB3 LEU 72 - HA LEU 26 far 0 88 0 - 7.8-14.0 HB3 MET 59 - HA LEU 26 far 0 90 0 - 8.0-14.3 HG LEU 72 - HA LEU 26 far 0 97 0 - 8.4-13.1 HB2 ARG 124 - HA LEU 26 far 0 97 0 - 9.3-18.2 HB3 ARG 145 - HA LEU 132 far 0 70 0 - 9.7-23.1 HD3 LYS 86 - HA LEU 132 far 0 67 0 - 9.8-12.5 Violated in 2 structures by 0.01 A. Peak 489 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 3.58 A): 6 out of 20 assignments used, quality = 0.99: HD2 LYS 34 + HA LYS 34 OK 90 100 90 100 2.1-5.3 4.7=43, 2.9/486=31...(37) * HD3 LYS 34 + HA LYS 34 OK 60 100 60 100 3.5-5.4 4.7=43, 2.9/486=31...(35) HD2 LYS 34 + HA LEU 26 OK 48 99 65 74 2.0-13.0 549=19, 1.8/549=12...(32) HD3 LYS 34 + HA LEU 26 OK 43 99 60 73 2.7-13.6 549=16, 1.8/538=14...(29) HB VAL 80 + HA LEU 132 OK 42 42 100 100 3.6-4.3 2.1/8748=77...(21) HB3 ARG 35 + HA LEU 26 OK 25 69 40 92 1.9-8.9 2.9/10544=30, 2.9/241=22...(37) HG LEU 39 - HA LEU 26 poor 16 81 20 - 4.5-8.0 HD3 LYS 36 - HA LYS 34 poor 14 60 45 53 2.8-6.7 10800/10582=16...(8) HG LEU 39 - HA LYS 34 far 4 83 5 - 4.9-7.2 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.8-6.6 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 6.0-8.0 HD3 LYS 36 - HA LEU 26 far 0 58 0 - 6.4-10.9 HG2 PRO 57 - HA LEU 26 far 0 97 0 - 7.0-14.3 HB2 ARG 124 - HA LYS 34 far 0 98 0 - 7.8-23.6 HB3 LEU 72 - HA LEU 26 far 0 88 0 - 7.8-14.0 HB3 MET 59 - HA LEU 26 far 0 90 0 - 8.0-14.3 HG LEU 72 - HA LEU 26 far 0 97 0 - 8.4-13.1 HB2 ARG 124 - HA LEU 26 far 0 97 0 - 9.3-18.2 HB3 ARG 145 - HA LEU 132 far 0 70 0 - 9.7-23.1 HD3 LYS 86 - HA LEU 132 far 0 67 0 - 9.8-12.5 Violated in 2 structures by 0.01 A. Peak 490 from cnoeabs.peaks (3.05, 4.07, 57.19 ppm; 5.85 A): 9 out of 17 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.0-6.7 6.2=84, 3.7/487=53...(35) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.7-6.5 6.2=84, 3.7/487=53...(33) HB2 TYR 27 + HA LEU 26 OK 97 99 100 98 5.5-6.5 6096/3.6=50, ~297=31...(20) HB3 ASP 65 + HA LEU 26 OK 83 93 100 89 2.1-6.6 10565/3.8=27...(21) HB2 PHE 67 + HA LEU 26 OK 72 93 100 78 2.4-6.9 10564/4.0=20...(21) HE2 LYS 34 + HA LEU 26 OK 66 99 75 88 1.8-14.9 2.9/549=18, 2.9/549=16...(24) HE3 LYS 34 + HA LEU 26 OK 61 99 70 88 3.2-15.6 2.9/549=18, 10565/3.8=17...(22) HB2 PHE 67 + HA LYS 34 OK 59 95 75 83 3.7-10.6 1933/3.6=26...(12) HB3 ASP 30 + HA LEU 26 OK 22 93 60 40 4.7-9.2 3.8/492=18...(7) HA2 GLY 78 - HA LEU 132 far 2 41 5 - 7.3-9.8 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 7.9-13.1 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 8.0-13.2 HB3 ASP 65 - HA LYS 34 far 0 95 0 - 8.3-15.0 HA TYR 119 - HA LEU 132 far 0 37 0 - 8.8-12.9 HD3 ARG 49 - HA LEU 132 far 0 44 0 - 9.3-15.2 HE2 LYS 86 - HA LEU 132 far 0 65 0 - 9.6-13.0 HE3 LYS 86 - HA LEU 132 far 0 66 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (3.06, 4.07, 57.19 ppm; 5.86 A): 9 out of 17 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.7-6.5 6.2=85, 3.7/487=54...(33) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.0-6.7 6.2=85, 3.7/487=54...(35) HB2 TYR 27 + HA LEU 26 OK 98 99 100 98 5.5-6.5 6096/3.6=51, ~297=31...(20) HB3 ASP 65 + HA LEU 26 OK 76 87 100 88 2.1-6.6 10565/3.8=27...(21) HB2 PHE 67 + HA LEU 26 OK 66 87 100 77 2.4-6.9 10564/4.0=20, 3.7/492=19...(20) HE2 LYS 34 + HA LEU 26 OK 65 99 75 88 1.8-14.9 2.9/549=18, 2.9/549=16...(24) HE3 LYS 34 + HA LEU 26 OK 61 99 70 88 3.2-15.6 2.9/549=18, 10565/3.8=17...(22) HB2 PHE 67 + HA LYS 34 OK 54 89 75 82 3.7-10.6 1933/3.6=24...(12) HB3 ASP 30 + HA LEU 26 OK 23 97 60 40 4.7-9.2 3.8/492=18...(7) HA2 GLY 78 - HA LEU 132 far 2 48 5 - 7.3-9.8 HB3 ASP 30 - HA LYS 34 far 0 98 0 - 7.9-13.1 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 8.0-13.2 HB3 ASP 65 - HA LYS 34 far 0 89 0 - 8.3-15.0 HA TYR 119 - HA LEU 132 far 0 44 0 - 8.8-12.9 HD3 ARG 49 - HA LEU 132 far 0 51 0 - 9.3-15.2 HE2 LYS 86 - HA LEU 132 far 0 68 0 - 9.6-13.0 HE3 LYS 86 - HA LEU 132 far 0 69 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 492 from cnoeabs.peaks (7.31, 4.07, 57.19 ppm; 4.22 A): 4 out of 9 assignments used, quality = 1.00: * H ARG 35 + HA LYS 34 OK 100 100 100 100 3.0-3.6 3.6=100 H PHE 67 + HA LEU 26 OK 61 81 90 84 2.0-6.6 8408/4.0=42...(20) H ASP 30 + HA LEU 26 OK 58 99 70 83 3.4-6.8 6134/10851=34...(12) H ARG 35 + HA LEU 26 OK 56 99 60 93 3.0-11.8 4.5/10544=27...(27) H GLU 81 - HA LEU 132 far 8 53 15 - 5.5-6.7 H PHE 67 - HA LYS 34 far 0 83 0 - 5.9-10.9 QD TYR 115 - HA LEU 26 far 0 99 0 - 7.4-13.1 H ASP 30 - HA LYS 34 far 0 100 0 - 8.8-12.0 HZ2 TRP 17 - HA LEU 26 far 0 66 0 - 9.0-22.3 Violated in 0 structures by 0.00 A. Peak 493 from cnoeabs.peaks (8.89, 1.96, 31.79 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-3.7 6164=100, 6167/2.9=77...(31) H LYS 34 - HB3 ARG 124 far 0 58 0 - 9.5-22.1 H MET 113 - HB3 ARG 124 far 0 29 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 494 from cnoeabs.peaks (4.07, 1.96, 31.79 ppm; 3.58 A): 1 out of 14 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 26 - HB2 LYS 34 poor 20 100 20 - 4.0-14.4 HA THR 99 - HB3 PRO 98 far 0 42 0 - 5.1-6.3 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 5.2-7.5 HD2 PRO 33 - HB2 LYS 34 far 0 78 0 - 5.3-7.3 HA LYS 24 - HB3 PRO 98 far 0 70 0 - 7.0-19.1 HA GLU 90 - HB3 PRO 98 far 0 80 0 - 7.0-14.5 HA LYS 24 - HB2 LYS 34 far 0 93 0 - 7.7-15.5 HA THR 99 - HB3 MET 11 far 0 48 0 - 8.1-20.3 HA VAL 53 - HB3 MET 11 far 0 87 0 - 8.6-27.5 HA LYS 24 - HB3 MET 11 far 0 78 0 - 8.8-24.6 HA LYS 34 - HB3 ARG 124 far 0 58 0 - 9.2-22.1 HD3 PRO 118 - HB3 ARG 124 far 0 54 0 - 9.5-11.8 HA LEU 132 - HB3 ARG 124 far 0 57 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 495 from cnoeabs.peaks (1.96, 1.96, 31.79 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HB2 LYS 34 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 89 89 - 100 HB3 PRO 98 + HB3 PRO 98 OK 73 73 - 100 HB3 ARG 124 + HB3 ARG 124 OK 52 52 - 100 Peak 496 from cnoeabs.peaks (2.03, 1.96, 31.79 ppm; 2.57 A): 3 out of 16 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 + HB3 PRO 98 OK 70 70 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 48 48 100 100 2.3-3.0 2.3=100 HA ARG 35 - HB2 LYS 34 poor 14 68 20 - 3.8-5.8 HB2 GLU 37 - HB2 LYS 34 far 13 85 15 - 3.5-6.7 HB3 GLU 37 - HB2 LYS 34 far 0 78 0 - 4.1-7.1 HG3 PRO 98 - HB3 MET 11 far 0 54 0 - 4.9-17.8 HG3 GLU 122 - HB3 ARG 124 far 0 29 0 - 5.6-8.5 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 5.8-7.6 HG2 PRO 98 - HB3 MET 11 far 0 78 0 - 5.9-16.8 HB3 LYS 34 - HB3 ARG 124 far 0 58 0 - 7.2-21.8 HA ARG 35 - HB3 ARG 124 far 0 32 0 - 7.6-17.9 HG3 GLU 122 - HB2 LYS 34 far 0 63 0 - 8.2-25.4 HB3 GLU 90 - HB3 PRO 98 far 0 46 0 - 8.8-16.6 HB2 GLU 90 - HB3 PRO 98 far 0 80 0 - 9.7-16.3 HB3 GLU 37 - HB3 ARG 124 far 0 38 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (1.50, 1.96, 31.79 ppm; 3.62 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 101 + HB3 PRO 98 OK 73 77 95 100 2.5-5.5 9141/1.8=41, 9171/3.0=34...(42) HB2 LYS 123 - HB3 ARG 124 poor 17 45 65 59 3.8-6.2 4.2/7552=36, ~10671=15...(6) HB2 LYS 123 - HB2 LYS 34 far 13 89 15 - 4.5-20.6 HG13 ILE 101 - HB3 MET 11 far 4 85 5 - 4.8-18.6 HG2 LYS 93 - HB3 PRO 98 far 2 44 5 - 5.1-15.5 HB2 GLU 122 - HB3 ARG 124 far 0 53 0 - 5.6-8.7 HG2 LYS 34 - HB3 ARG 124 far 0 58 0 - 6.4-24.5 HB2 LEU 29 - HB2 LYS 34 far 0 71 0 - 6.4-15.1 HB3 LEU 29 - HB2 LYS 34 far 0 96 0 - 6.6-14.3 HG3 PRO 57 - HB3 PRO 98 far 0 62 0 - 7.4-12.2 HG2 LYS 93 - HB3 MET 11 far 0 50 0 - 7.9-23.6 HG3 PRO 57 - HB3 MET 11 far 0 70 0 - 7.9-18.0 HB2 GLU 122 - HB2 LYS 34 far 0 97 0 - 8.5-25.1 HB2 LEU 29 - HB3 PRO 98 far 0 50 0 - 9.1-18.9 HB3 LEU 29 - HB3 PRO 98 far 0 73 0 - 9.3-17.3 Violated in 0 structures by 0.00 A. Peak 498 from cnoeabs.peaks (1.63, 1.96, 31.79 ppm; 3.79 A): 3 out of 18 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 26 + HB2 LYS 34 OK 49 99 55 90 2.8-16.0 3.2/10584=18...(41) HB2 LEU 97 + HB3 PRO 98 OK 30 54 55 100 4.5-7.5 ~9108=34, ~9107=32...(57) HD3 LYS 93 - HB3 PRO 98 poor 17 56 30 - 3.2-15.0 HD2 LYS 24 - HB3 PRO 98 far 8 81 10 - 4.2-20.4 HB2 LEU 97 - HB3 MET 11 far 0 61 0 - 5.5-19.0 HB3 LEU 64 - HB3 PRO 98 far 0 73 0 - 5.9-9.1 HB2 PRO 57 - HB3 MET 11 far 0 66 0 - 6.0-19.3 HB2 PRO 57 - HB3 PRO 98 far 0 58 0 - 6.3-13.7 HD2 LYS 24 - HB3 MET 11 far 0 89 0 - 7.1-24.0 HG3 LYS 34 - HB3 ARG 124 far 0 58 0 - 7.3-23.6 HD3 LYS 93 - HB3 MET 11 far 0 64 0 - 7.8-23.3 HD2 LYS 24 - HB2 LYS 34 far 0 100 0 - 8.6-18.4 HB3 LEU 64 - HB3 MET 11 far 0 81 0 - 8.6-17.2 HG LEU 108 - HB3 PRO 98 far 0 58 0 - 8.8-12.1 HB2 LYS 114 - HB3 MET 11 far 0 64 0 - 8.9-26.5 HG3 ARG 144 - HB3 MET 11 far 0 81 0 - 9.5-39.1 HB3 LEU 26 - HB3 ARG 124 far 0 55 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 499 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 4 out of 25 assignments used, quality = 1.00: HD3 LYS 34 + HB2 LYS 34 OK 99 100 100 99 2.2-4.1 3.4=73, 1.8/539=32...(43) * HD2 LYS 34 + HB2 LYS 34 OK 99 100 100 99 2.0-4.1 3.4=73, 1.8/550=32...(44) HB2 MET 11 + HB3 MET 11 OK 61 61 100 100 1.8-1.8 1.8=100 HB2 ARG 124 + HB3 ARG 124 OK 54 54 100 100 1.8-1.8 1.8=100 HG LEU 39 - HB2 LYS 34 poor 17 83 20 - 4.4-8.7 HB3 MET 59 - HB3 PRO 98 far 3 69 5 - 4.5-7.2 HB3 LYS 24 - HB3 PRO 98 far 0 80 0 - 4.7-18.4 HB2 MET 11 - HB3 PRO 98 far 0 54 0 - 4.9-18.9 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.1-7.7 HD3 LYS 34 - HB3 ARG 124 far 0 58 0 - 5.2-24.3 HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 5.4-7.6 HB2 ARG 124 - HB2 LYS 34 far 0 98 0 - 6.1-24.3 HD2 LYS 34 - HB3 ARG 124 far 0 58 0 - 6.1-23.8 HB3 ARG 145 - HB3 MET 11 far 0 89 0 - 6.2-36.0 HB3 MET 59 - HB3 MET 11 far 0 77 0 - 7.0-14.5 HB3 ARG 55 - HB3 MET 11 far 0 72 0 - 7.2-22.4 HB3 LYS 24 - HB2 LYS 34 far 0 100 0 - 7.3-17.1 HB3 LYS 24 - HB3 MET 11 far 0 88 0 - 7.7-23.0 HG2 PRO 57 - HB3 MET 11 far 0 85 0 - 8.1-19.6 HB3 ARG 35 - HB3 ARG 124 far 0 34 0 - 8.2-18.1 HG2 PRO 57 - HB3 PRO 98 far 0 77 0 - 8.6-13.7 HG LEU 72 - HB3 PRO 98 far 0 77 0 - 9.0-15.9 HG LEU 39 - HB3 ARG 124 far 0 41 0 - 9.2-15.2 HB3 LEU 72 - HB3 ARG 124 far 0 47 0 - 9.3-11.9 HB3 LEU 72 - HB2 LYS 34 far 0 90 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 500 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 4 out of 25 assignments used, quality = 1.00: * HD3 LYS 34 + HB2 LYS 34 OK 99 100 100 99 2.2-4.1 3.4=73, 1.8/539=32...(43) HD2 LYS 34 + HB2 LYS 34 OK 99 100 100 99 2.0-4.1 3.4=73, 1.8/550=32...(44) HB2 MET 11 + HB3 MET 11 OK 61 61 100 100 1.8-1.8 1.8=100 HB2 ARG 124 + HB3 ARG 124 OK 54 54 100 100 1.8-1.8 1.8=100 HG LEU 39 - HB2 LYS 34 poor 17 83 20 - 4.4-8.7 HB3 MET 59 - HB3 PRO 98 far 3 69 5 - 4.5-7.2 HB3 LYS 24 - HB3 PRO 98 far 0 80 0 - 4.7-18.4 HB2 MET 11 - HB3 PRO 98 far 0 54 0 - 4.9-18.9 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.1-7.7 HD3 LYS 34 - HB3 ARG 124 far 0 58 0 - 5.2-24.3 HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 5.4-7.6 HB2 ARG 124 - HB2 LYS 34 far 0 98 0 - 6.1-24.3 HD2 LYS 34 - HB3 ARG 124 far 0 58 0 - 6.1-23.8 HB3 ARG 145 - HB3 MET 11 far 0 89 0 - 6.2-36.0 HB3 MET 59 - HB3 MET 11 far 0 77 0 - 7.0-14.5 HB3 ARG 55 - HB3 MET 11 far 0 72 0 - 7.2-22.4 HB3 LYS 24 - HB2 LYS 34 far 0 100 0 - 7.3-17.1 HB3 LYS 24 - HB3 MET 11 far 0 88 0 - 7.7-23.0 HG2 PRO 57 - HB3 MET 11 far 0 85 0 - 8.1-19.6 HB3 ARG 35 - HB3 ARG 124 far 0 34 0 - 8.2-18.1 HG2 PRO 57 - HB3 PRO 98 far 0 77 0 - 8.6-13.7 HG LEU 72 - HB3 PRO 98 far 0 77 0 - 9.0-15.9 HG LEU 39 - HB3 ARG 124 far 0 41 0 - 9.2-15.2 HB3 LEU 72 - HB3 ARG 124 far 0 47 0 - 9.3-11.9 HB3 LEU 72 - HB2 LYS 34 far 0 90 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (3.05, 1.96, 31.79 ppm; 6.80 A): 4 out of 17 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.1 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.2 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 75 95 80 99 1.5-11.4 4.4/9796=73...(18) HA2 GLY 78 + HB3 ARG 124 OK 21 32 80 80 5.4-11.0 9839/9495=76...(3) HB3 ASP 30 - HB2 LYS 34 poor 19 95 20 - 7.4-13.5 HE3 LYS 34 - HB3 ARG 124 poor 17 57 30 - 5.1-26.2 HE2 LYS 34 - HB3 ARG 124 poor 12 58 20 - 4.6-25.9 HB3 ASP 65 - HB2 LYS 34 poor 10 95 30 35 5.6-15.2 10564/10584=11...(6) HB2 HIS 10 - HB3 PRO 98 far 8 80 10 - 7.1-21.3 HB2 PHE 67 - HB3 ARG 124 far 8 50 15 - 7.1-12.1 HA TYR 119 - HB3 ARG 124 lone 5 29 100 18 5.6-8.0 11097/9466=10...(3) HB2 TYR 27 - HB3 MET 11 far 4 88 5 - 7.8-24.3 HB3 ASP 65 - HB3 PRO 98 far 4 72 5 - 8.2-14.8 HB2 HIS 10 - HB3 MET 11 lone 3 88 100 3 4.7-7.3 HB2 TYR 27 - HB2 LYS 34 far 0 100 0 - 8.7-14.9 HA TYR 119 - HB2 LYS 34 far 0 63 0 - 9.5-21.5 HB3 TRP 88 - HB3 PRO 98 far 0 72 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (3.06, 1.96, 31.79 ppm; 6.80 A): 4 out of 17 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.2 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.1 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 70 89 80 99 1.5-11.4 4.4/9796=73...(18) HA2 GLY 78 + HB3 ARG 124 OK 27 38 80 89 5.4-11.0 9839/9495=87...(3) HB3 ASP 30 - HB2 LYS 34 poor 20 98 20 - 7.4-13.5 HE3 LYS 34 - HB3 ARG 124 poor 17 58 30 - 5.1-26.2 HE2 LYS 34 - HB3 ARG 124 poor 11 57 20 - 4.6-25.9 HB3 ASP 65 - HB2 LYS 34 poor 9 89 30 33 5.6-15.2 10564/10584=10...(6) HB2 HIS 10 - HB3 PRO 98 far 8 78 10 - 7.1-21.3 HA TYR 119 - HB3 ARG 124 poor 7 35 100 21 5.6-8.0 11097/9466=13...(3) HB2 PHE 67 - HB3 ARG 124 far 7 45 15 - 7.1-12.1 HB2 TYR 27 - HB3 MET 11 far 4 89 5 - 7.8-24.3 HB3 ASP 65 - HB3 PRO 98 far 3 66 5 - 8.2-14.8 HB2 HIS 10 - HB3 MET 11 lone 2 86 100 3 4.7-7.3 HB2 TYR 27 - HB2 LYS 34 far 0 100 0 - 8.7-14.9 HA TYR 119 - HB2 LYS 34 far 0 73 0 - 9.5-21.5 HB3 TRP 88 - HB3 PRO 98 far 0 77 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 504 from cnoeabs.peaks (8.89, 2.03, 31.79 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-3.8 4.1=100 H LYS 34 + HB2 PRO 33 OK 90 90 100 100 3.5-4.6 4.3=88, 6158/1.8=80...(31) Violated in 0 structures by 0.00 A. Peak 505 from cnoeabs.peaks (4.07, 2.03, 31.79 ppm; 3.75 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 33 + HB2 PRO 33 OK 69 69 100 100 3.0-3.9 3.0=100 HD2 PRO 33 + HB2 PRO 33 OK 64 64 100 100 3.0-3.9 3.0=100 HD2 PRO 33 + HB3 LYS 34 OK 39 78 50 99 4.9-7.2 433/4.1=27, 516/2.9=20...(44) HD3 PRO 33 - HB3 LYS 34 far 8 83 10 - 4.9-7.4 HA LEU 26 - HB3 LYS 34 far 5 100 5 - 3.8-15.3 HA LYS 34 - HB2 PRO 33 far 0 90 0 - 5.4-5.8 HA LYS 24 - HB2 PRO 33 far 0 80 0 - 6.8-17.5 HA LEU 26 - HB2 PRO 33 far 0 89 0 - 6.8-15.6 HA LYS 24 - HB3 LYS 34 far 0 93 0 - 7.6-15.8 Violated in 0 structures by 0.00 A. Peak 506 from cnoeabs.peaks (1.96, 2.03, 31.79 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.8-7.6 HB3 ARG 124 - HB3 LYS 34 far 0 97 0 - 7.2-21.8 HB3 GLU 75 - HB3 LYS 34 far 0 95 0 - 9.4-22.8 HB VAL 63 - HB2 PRO 33 far 0 53 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 507 from cnoeabs.peaks (2.03, 2.03, 31.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 34 + HB3 LYS 34 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 87 87 - 100 Peak 508 from cnoeabs.peaks (1.50, 2.03, 31.79 ppm; 4.32 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 34 + HB2 PRO 33 OK 31 90 35 100 4.4-6.6 6166/4.3=61, ~10807=34...(40) HB2 LYS 123 - HB3 LYS 34 lone 0 89 35 1 4.0-19.9 HB2 LEU 29 - HB3 LYS 34 far 0 71 0 - 7.2-15.4 HB3 LEU 29 - HB3 LYS 34 far 0 96 0 - 7.3-13.9 HB3 LEU 29 - HB2 PRO 33 far 0 82 0 - 8.1-14.5 HB2 LEU 29 - HB2 PRO 33 far 0 58 0 - 8.3-15.5 HB2 LYS 123 - HB2 PRO 33 far 0 75 0 - 9.0-23.8 HB2 GLU 122 - HB3 LYS 34 far 0 97 0 - 9.9-24.7 Violated in 0 structures by 0.00 A. Peak 509 from cnoeabs.peaks (1.63, 2.03, 31.79 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 26 - HB3 LYS 34 poor 20 99 20 - 3.3-16.8 HG3 LYS 34 - HB2 PRO 33 far 13 90 15 - 4.9-7.2 HB3 LEU 26 - HB2 PRO 33 far 0 87 0 - 7.3-16.5 HD2 LYS 24 - HB3 LYS 34 far 0 100 0 - 9.0-19.1 Violated in 0 structures by 0.00 A. Peak 510 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 2 out of 13 assignments used, quality = 1.00: HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.2 3.4=100 HD3 LYS 36 - HB2 PRO 33 poor 17 48 45 80 4.0-7.2 9790/2.3=27, ~10615=19...(16) HD3 LYS 34 - HB2 PRO 33 far 9 90 10 - 3.7-8.6 HG LEU 39 - HB3 LYS 34 far 8 83 10 - 4.7-9.1 HD2 LYS 34 - HB2 PRO 33 far 4 90 5 - 4.3-8.4 HB3 ARG 35 - HB3 LYS 34 far 4 71 5 - 5.3-7.7 HD3 LYS 36 - HB3 LYS 34 far 3 60 5 - 5.5-8.2 HB2 ARG 124 - HB3 LYS 34 far 0 98 0 - 5.8-23.3 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 6.4-9.6 HB3 LYS 24 - HB3 LYS 34 far 0 100 0 - 8.1-17.7 HG LEU 39 - HB2 PRO 33 far 0 69 0 - 8.9-10.9 HB3 LYS 24 - HB2 PRO 33 far 0 89 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 511 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 2 out of 13 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.2 3.4=100 HD3 LYS 36 - HB2 PRO 33 poor 17 48 45 80 4.0-7.2 9790/2.3=27, ~10615=19...(16) HD3 LYS 34 - HB2 PRO 33 far 9 90 10 - 3.7-8.6 HG LEU 39 - HB3 LYS 34 far 8 83 10 - 4.7-9.1 HD2 LYS 34 - HB2 PRO 33 far 4 90 5 - 4.3-8.4 HB3 ARG 35 - HB3 LYS 34 far 4 71 5 - 5.3-7.7 HD3 LYS 36 - HB3 LYS 34 far 3 60 5 - 5.5-8.2 HB2 ARG 124 - HB3 LYS 34 far 0 98 0 - 5.8-23.3 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 6.4-9.6 HB3 LYS 24 - HB3 LYS 34 far 0 100 0 - 8.1-17.7 HG LEU 39 - HB2 PRO 33 far 0 69 0 - 8.9-10.9 HB3 LYS 24 - HB2 PRO 33 far 0 89 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 512 from cnoeabs.peaks (3.05, 2.03, 31.79 ppm; 6.80 A): 5 out of 12 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-5.4 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.6-5.4 4.6=100 HB2 PHE 67 + HB3 LYS 34 OK 70 95 85 87 2.3-10.5 1933/4.6=28, 534/2.9=21...(12) HE3 LYS 34 + HB2 PRO 33 OK 57 89 65 99 4.1-10.0 ~10807=74, 7.2/504=29...(24) HE2 LYS 34 + HB2 PRO 33 OK 53 90 60 99 5.6-9.9 ~10807=74, 7.2/504=29...(24) HB3 ASP 30 - HB3 LYS 34 poor 19 95 20 - 7.5-13.2 HB3 ASP 65 - HB3 LYS 34 far 9 95 10 - 7.1-16.1 HB3 ASP 30 - HB2 PRO 33 far 8 81 10 - 4.2-12.3 HB2 PHE 67 - HB2 PRO 33 far 8 81 10 - 6.0-13.8 HB2 TYR 27 - HB2 PRO 33 far 4 89 5 - 4.9-14.4 HB2 TYR 27 - HB3 LYS 34 far 0 100 0 - 8.5-14.0 HA TYR 119 - HB3 LYS 34 far 0 63 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (3.06, 2.03, 31.79 ppm; 6.80 A): 5 out of 12 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.6-5.4 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-5.4 4.6=100 HB2 PHE 67 + HB3 LYS 34 OK 65 89 85 86 2.3-10.5 1933/4.6=25, 524/2.9=21...(12) HE3 LYS 34 + HB2 PRO 33 OK 58 90 65 99 4.1-10.0 ~10807=74, 7.2/504=29...(24) HE2 LYS 34 + HB2 PRO 33 OK 53 89 60 99 5.6-9.9 ~10807=74, 7.2/504=29...(24) HB3 ASP 30 - HB3 LYS 34 poor 20 98 20 - 7.5-13.2 HB3 ASP 65 - HB3 LYS 34 far 9 89 10 - 7.1-16.1 HB3 ASP 30 - HB2 PRO 33 far 9 86 10 - 4.2-12.3 HB2 PHE 67 - HB2 PRO 33 far 7 75 10 - 6.0-13.8 HB2 TYR 27 - HB2 PRO 33 far 4 90 5 - 4.9-14.4 HB2 TYR 27 - HB3 LYS 34 far 0 100 0 - 8.5-14.0 HA TYR 119 - HB3 LYS 34 far 0 73 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (8.89, 1.50, 25.32 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.5-3.8 6166=100, 6167/1.8=84...(32) Violated in 1 structures by 0.02 A. Peak 516 from cnoeabs.peaks (4.07, 1.50, 25.32 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.0-4.2 4.0=59, 3.0/6166=55...(35) HD2 PRO 33 + HG2 LYS 34 OK 59 78 80 94 3.0-6.2 433/6166=26, 527/1.8=21...(29) HD3 PRO 33 + HG2 LYS 34 OK 36 83 45 95 3.5-6.2 441/6166=24...(37) HA LEU 26 - HG2 LYS 34 far 10 100 10 - 4.4-15.1 HA LYS 24 - HG2 LYS 34 far 0 93 0 - 6.5-14.3 Violated in 11 structures by 0.15 A. Peak 517 from cnoeabs.peaks (1.96, 1.50, 25.32 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 124 - HG2 LYS 34 far 0 97 0 - 6.4-24.5 HB3 GLU 75 - HG2 LYS 34 far 0 95 0 - 8.4-25.3 Violated in 0 structures by 0.00 A. Peak 518 from cnoeabs.peaks (2.03, 1.50, 25.32 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HA ARG 35 - HG2 LYS 34 poor 20 68 30 97 5.0-6.7 2.8/6178=56, ~6176=28...(25) HB2 GLU 37 - HG2 LYS 34 poor 17 85 20 - 4.9-8.2 HB2 PRO 33 - HG2 LYS 34 far 10 99 10 - 4.4-6.6 HB3 GLU 37 - HG2 LYS 34 far 0 78 0 - 6.1-8.5 HG3 GLU 122 - HG2 LYS 34 far 0 63 0 - 9.2-27.5 Violated in 0 structures by 0.00 A. Peak 519 from cnoeabs.peaks (1.50, 1.50, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 34 + HG2 LYS 34 OK 100 100 - 100 Peak 520 from cnoeabs.peaks (1.63, 1.50, 25.32 ppm; 2.52 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 26 - HG2 LYS 34 far 0 99 0 - 4.5-16.8 HD2 LYS 24 - HG2 LYS 34 far 0 100 0 - 7.7-17.7 Violated in 0 structures by 0.00 A. Peak 521 from cnoeabs.peaks (1.79, 1.50, 25.32 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.7-8.8 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 5.8-8.2 HB2 ARG 124 - HG2 LYS 34 far 0 98 0 - 6.0-26.0 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 6.2-10.1 HB3 LYS 24 - HG2 LYS 34 far 0 100 0 - 7.8-16.8 Violated in 0 structures by 0.00 A. Peak 522 from cnoeabs.peaks (1.79, 1.50, 25.32 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.7-8.8 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 5.8-8.2 HB2 ARG 124 - HG2 LYS 34 far 0 98 0 - 6.0-26.0 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 6.2-10.1 HB3 LYS 24 - HG2 LYS 34 far 0 100 0 - 7.8-16.8 Violated in 0 structures by 0.00 A. Peak 523 from cnoeabs.peaks (3.05, 1.50, 25.32 ppm; 4.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.9-3.9 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.0-4.1 3.7=100 HB2 PHE 67 + HG2 LYS 34 OK 55 95 65 89 2.4-13.1 4.4/9795=41...(16) HB3 ASP 30 - HG2 LYS 34 far 9 95 10 - 5.2-12.2 HB3 ASP 65 - HG2 LYS 34 far 0 95 0 - 7.2-15.5 HB2 TYR 27 - HG2 LYS 34 far 0 100 0 - 7.3-14.9 Violated in 0 structures by 0.00 A. Peak 524 from cnoeabs.peaks (3.06, 1.50, 25.32 ppm; 4.81 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.0-4.1 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.9-3.9 3.7=100 HB2 PHE 67 + HG2 LYS 34 OK 55 89 70 88 2.4-13.1 4.4/9795=41...(16) HB3 ASP 30 - HG2 LYS 34 far 10 98 10 - 5.2-12.2 HB3 ASP 65 - HG2 LYS 34 far 0 89 0 - 7.2-15.5 HB2 TYR 27 - HG2 LYS 34 far 0 100 0 - 7.3-14.9 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (8.89, 1.63, 25.32 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.5-3.9 6167=100, 6166/1.8=80...(31) Violated in 2 structures by 0.03 A. Peak 527 from cnoeabs.peaks (4.07, 1.63, 25.32 ppm; 3.60 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 3.4-4.2 4.0=75, 3.0/6167=67...(36) HD2 PRO 33 + HG3 LYS 34 OK 68 78 90 97 2.9-6.3 433/6167=32, 516/1.8=25...(31) HD3 PRO 33 + HG3 LYS 34 OK 53 83 65 98 3.1-6.6 441/6167=30...(39) HA LEU 26 - HG3 LYS 34 far 15 100 15 - 2.8-13.4 HA LYS 24 - HG3 LYS 34 far 0 93 0 - 6.1-13.2 Violated in 6 structures by 0.05 A. Peak 528 from cnoeabs.peaks (1.96, 1.63, 25.32 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ARG 124 - HG3 LYS 34 far 0 97 0 - 7.3-23.6 HB3 GLU 75 - HG3 LYS 34 far 0 95 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 529 from cnoeabs.peaks (2.03, 1.63, 25.32 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HA ARG 35 + HG3 LYS 34 OK 39 68 60 95 3.4-6.4 ~6178=37, 2.8/6179=35...(25) HB2 GLU 37 - HG3 LYS 34 poor 18 85 45 47 4.8-8.5 10766/4.0=19...(10) HB2 PRO 33 - HG3 LYS 34 far 15 99 15 - 4.9-7.2 HB3 GLU 37 - HG3 LYS 34 far 0 78 0 - 6.1-8.3 HG3 GLU 122 - HG3 LYS 34 far 0 63 0 - 10.0-27.1 Violated in 0 structures by 0.00 A. Peak 530 from cnoeabs.peaks (1.50, 1.63, 25.32 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG3 LYS 34 far 0 71 0 - 5.3-12.8 HB3 LEU 29 - HG3 LYS 34 far 0 96 0 - 5.8-12.6 HB2 LYS 123 - HG3 LYS 34 far 0 89 0 - 6.4-21.9 Violated in 0 structures by 0.00 A. Peak 531 from cnoeabs.peaks (1.63, 1.63, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 34 + HG3 LYS 34 OK 100 100 - 100 Peak 532 from cnoeabs.peaks (1.79, 1.63, 25.32 ppm; 3.11 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 7 71 10 - 4.1-8.0 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 5.1-9.5 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 5.5-8.6 HB2 ARG 124 - HG3 LYS 34 far 0 98 0 - 6.7-25.0 HB3 LYS 24 - HG3 LYS 34 far 0 100 0 - 7.9-15.2 HG LEU 72 - HG3 LYS 34 far 0 99 0 - 9.3-18.3 HG2 PRO 57 - HG3 LYS 34 far 0 98 0 - 9.9-20.5 HB3 LEU 72 - HG3 LYS 34 far 0 90 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 533 from cnoeabs.peaks (1.79, 1.63, 25.32 ppm; 3.11 A): 2 out of 10 assignments used, quality = 1.00: HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 7 71 10 - 4.1-8.0 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 5.1-9.5 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 5.5-8.6 HB2 ARG 124 - HG3 LYS 34 far 0 98 0 - 6.7-25.0 HB3 LYS 24 - HG3 LYS 34 far 0 100 0 - 7.9-15.2 HG LEU 72 - HG3 LYS 34 far 0 99 0 - 9.3-18.3 HG2 PRO 57 - HG3 LYS 34 far 0 98 0 - 9.9-20.5 HB3 LEU 72 - HG3 LYS 34 far 0 90 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 534 from cnoeabs.peaks (3.05, 1.63, 25.32 ppm; 4.67 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HB2 PHE 67 + HG3 LYS 34 OK 55 95 70 82 2.5-12.2 4.4/9798=37...(15) HB3 ASP 30 - HG3 LYS 34 far 14 95 15 - 5.3-10.9 HB3 ASP 65 - HG3 LYS 34 far 0 95 0 - 6.8-13.9 HB2 TYR 27 - HG3 LYS 34 far 0 100 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 535 from cnoeabs.peaks (3.06, 1.63, 25.32 ppm; 4.66 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HB2 PHE 67 + HG3 LYS 34 OK 50 89 70 81 2.5-12.2 4.4/9798=37...(14) HB3 ASP 30 - HG3 LYS 34 far 15 98 15 - 5.3-10.9 HB3 ASP 65 - HG3 LYS 34 far 0 89 0 - 6.8-13.9 HB2 TYR 27 - HG3 LYS 34 far 0 100 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 537 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.6-4.5 6167/2.9=77, 6166/2.9=73...(39) H LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-4.8 6167/2.9=77, 6166/2.9=73...(38) Violated in 1 structures by 0.01 A. Peak 538 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 3.46 A): 5 out of 10 assignments used, quality = 0.97: * HA LYS 34 + HD2 LYS 34 OK 80 100 80 100 2.1-5.3 4.7=39, 486/2.9=29...(36) HA LYS 34 + HD3 LYS 34 OK 55 100 55 100 3.5-5.4 4.7=39, 486/2.9=29...(35) HA LEU 26 + HD2 LYS 34 OK 44 100 65 68 2.0-13.0 489=13, 489/1.8=9...(30) HA LEU 26 + HD3 LYS 34 OK 37 100 55 67 2.7-13.6 488=12, 488/1.8=10...(28) HD2 PRO 33 + HD3 LYS 34 OK 22 78 30 94 3.5-7.2 516/2.9=18, 527/2.9=17...(46) HD3 PRO 33 - HD2 LYS 34 poor 17 83 20 - 3.9-8.1 HD2 PRO 33 - HD2 LYS 34 poor 16 78 20 - 3.8-6.5 HD3 PRO 33 - HD3 LYS 34 far 8 83 10 - 2.2-7.9 HA LYS 24 - HD2 LYS 34 far 5 93 5 - 4.3-13.0 HA LYS 24 - HD3 LYS 34 far 0 93 0 - 5.8-12.9 Violated in 7 structures by 0.11 A. Peak 539 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-4.1 3.4=84, 2.9/553=24...(45) * HB2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.0-4.1 3.4=84, 25/1.8=24...(45) HB3 ARG 124 - HD3 LYS 34 far 0 97 0 - 5.2-24.3 HB3 ARG 124 - HD2 LYS 34 far 0 97 0 - 6.1-23.8 HB3 GLU 75 - HD2 LYS 34 far 0 95 0 - 7.7-24.4 HB3 GLU 75 - HD3 LYS 34 far 0 95 0 - 8.1-24.2 QE MET 59 - HD3 LYS 34 far 0 68 0 - 9.5-19.6 HB ILE 56 - HD2 LYS 34 far 0 99 0 - 9.6-16.7 Violated in 3 structures by 0.01 A. Peak 540 from cnoeabs.peaks (2.03, 1.79, 28.37 ppm; 3.70 A): 4 out of 12 assignments used, quality = 1.00: HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.1-4.2 3.4=100 HA ARG 35 + HD2 LYS 34 OK 58 68 90 94 2.8-6.3 ~6178=23, ~6176=21...(34) HA ARG 35 + HD3 LYS 34 OK 54 68 85 93 2.8-6.5 ~6178=23, ~6176=21...(31) HB2 PRO 33 - HD3 LYS 34 far 10 99 10 - 3.7-8.6 HB2 PRO 33 - HD2 LYS 34 far 5 99 5 - 4.3-8.4 HB2 GLU 37 - HD3 LYS 34 far 4 85 5 - 4.7-9.5 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.3-8.3 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 6.2-9.2 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 6.2-8.7 HG3 GLU 122 - HD2 LYS 34 far 0 63 0 - 7.9-26.7 HG3 GLU 122 - HD3 LYS 34 far 0 63 0 - 8.3-27.6 Violated in 0 structures by 0.00 A. Peak 541 from cnoeabs.peaks (1.50, 1.79, 28.37 ppm; 3.03 A): 2 out of 11 assignments used, quality = 1.00: HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 29 - HD3 LYS 34 far 10 96 10 - 4.5-12.2 HB2 LYS 123 - HD2 LYS 34 far 9 89 10 - 4.0-22.0 HB3 LEU 29 - HD2 LYS 34 far 5 96 5 - 4.4-12.5 HB2 LEU 29 - HD3 LYS 34 far 4 71 5 - 3.9-13.3 HB2 LEU 29 - HD2 LYS 34 far 4 71 5 - 4.5-13.5 HB2 LYS 123 - HD3 LYS 34 far 0 89 0 - 4.8-22.7 HB2 GLU 122 - HD2 LYS 34 far 0 97 0 - 8.8-26.7 HG3 PRO 57 - HD2 LYS 34 far 0 85 0 - 9.4-18.7 HB2 GLU 122 - HD3 LYS 34 far 0 97 0 - 10.0-27.6 Violated in 0 structures by 0.00 A. Peak 542 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.73 A): 4 out of 6 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 96 100 100 96 2.2-3.0 2.9=83, 2.9/550=18...(21) HG3 LYS 34 + HD3 LYS 34 OK 96 100 100 96 2.2-3.0 2.9=83, 2.9/550=18...(20) HB3 LEU 26 + HD2 LYS 34 OK 28 99 55 51 1.8-14.9 498/3.4=7, 3.0/538=6...(23) HB3 LEU 26 + HD3 LYS 34 OK 20 99 40 51 2.0-15.7 498/3.4=7, 3.0/549=5...(23) HD2 LYS 24 - HD2 LYS 34 far 0 100 0 - 5.8-16.3 HD2 LYS 24 - HD3 LYS 34 far 0 100 0 - 6.5-16.0 Violated in 0 structures by 0.00 A. Peak 543 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 * HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Peak 544 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Reference assignment not found: HD3 LYS 34 - HD2 LYS 34 Peak 545 from cnoeabs.peaks (3.05, 1.79, 28.37 ppm; 3.38 A): 6 out of 14 assignments used, quality = 1.00: * HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PHE 67 + HD2 LYS 34 OK 41 95 75 57 1.7-12.3 3.7/11234=12, 4.4/9800=8...(21) HB2 PHE 67 + HD3 LYS 34 OK 38 95 70 57 1.8-12.7 3.7/11234=11, 4.4/9800=8...(22) HB3 ASP 30 - HD3 LYS 34 far 5 95 5 - 4.4-11.9 HB3 ASP 65 - HD3 LYS 34 far 5 95 5 - 4.5-13.7 HB3 ASP 65 - HD2 LYS 34 far 0 95 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 100 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 100 0 - 7.0-14.0 HA TYR 119 - HD2 LYS 34 far 0 63 0 - 8.9-22.8 HA TYR 119 - HD3 LYS 34 far 0 63 0 - 9.4-23.7 Violated in 0 structures by 0.00 A. Peak 546 from cnoeabs.peaks (3.06, 1.79, 28.37 ppm; 3.38 A): 6 out of 14 assignments used, quality = 1.00: * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 PHE 67 + HD2 LYS 34 OK 38 89 75 57 1.7-12.3 3.7/11234=12, 4.4/9800=8...(21) HB2 PHE 67 + HD3 LYS 34 OK 35 89 70 56 1.8-12.7 3.7/11234=11, 4.4/9800=8...(22) HB3 ASP 30 - HD3 LYS 34 far 5 98 5 - 4.4-11.9 HB3 ASP 65 - HD3 LYS 34 far 4 89 5 - 4.5-13.7 HB3 ASP 65 - HD2 LYS 34 far 0 89 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 98 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 100 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 100 0 - 7.0-14.0 HA TYR 119 - HD2 LYS 34 far 0 73 0 - 8.9-22.8 HA TYR 119 - HD3 LYS 34 far 0 73 0 - 9.4-23.7 Violated in 0 structures by 0.00 A. Peak 547 from cnoeabs.peaks (7.31, 1.79, 28.37 ppm; 6.16 A): 4 out of 8 assignments used, quality = 1.00: H ARG 35 + HD3 LYS 34 OK 100 100 100 100 2.0-5.1 6178/2.9=98, 6176/3.4=98...(34) * H ARG 35 + HD2 LYS 34 OK 100 100 100 100 2.2-4.7 6178/2.9=98, 6176/3.4=98...(37) H PHE 67 + HD2 LYS 34 OK 66 83 85 94 2.2-12.6 9867/8099=35...(23) H PHE 67 + HD3 LYS 34 OK 66 83 85 94 3.8-13.2 11234/1.8=31...(20) H ASP 30 - HD2 LYS 34 lone 12 100 70 17 4.5-11.1 6135/9779=8, 492/549=4...(4) H ASP 30 - HD3 LYS 34 lone 9 100 45 19 4.9-11.0 6135/9779=11, 492/549=3...(4) QD TYR 115 - HD2 LYS 34 far 0 100 0 - 8.8-14.9 QD TYR 115 - HD3 LYS 34 far 0 100 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 548 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: H LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.6-4.5 6167/2.9=77, 6166/2.9=73...(39) * H LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-4.8 6167/2.9=77, 6166/2.9=73...(38) Violated in 1 structures by 0.01 A. Peak 549 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 3.46 A): 5 out of 10 assignments used, quality = 0.97: HA LYS 34 + HD2 LYS 34 OK 80 100 80 100 2.1-5.3 4.7=39, 486/2.9=29...(36) * HA LYS 34 + HD3 LYS 34 OK 55 100 55 100 3.5-5.4 4.7=39, 486/2.9=29...(35) HA LEU 26 + HD2 LYS 34 OK 44 100 65 68 2.0-13.0 489=13, 489/1.8=9...(30) HA LEU 26 + HD3 LYS 34 OK 37 100 55 67 2.7-13.6 488=12, 488/1.8=10...(28) HD2 PRO 33 + HD3 LYS 34 OK 22 78 30 94 3.5-7.2 516/2.9=18, 527/2.9=17...(46) HD3 PRO 33 - HD2 LYS 34 poor 17 83 20 - 3.9-8.1 HD2 PRO 33 - HD2 LYS 34 poor 16 78 20 - 3.8-6.5 HD3 PRO 33 - HD3 LYS 34 far 8 83 10 - 2.2-7.9 HA LYS 24 - HD2 LYS 34 far 5 93 5 - 4.3-13.0 HA LYS 24 - HD3 LYS 34 far 0 93 0 - 5.8-12.9 Violated in 7 structures by 0.11 A. Peak 550 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-4.1 3.4=84, 2.9/553=24...(45) HB2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.0-4.1 3.4=84, 25/1.8=24...(45) HB3 ARG 124 - HD3 LYS 34 far 0 97 0 - 5.2-24.3 HB3 ARG 124 - HD2 LYS 34 far 0 97 0 - 6.1-23.8 HB3 GLU 75 - HD2 LYS 34 far 0 95 0 - 7.7-24.4 HB3 GLU 75 - HD3 LYS 34 far 0 95 0 - 8.1-24.2 QE MET 59 - HD3 LYS 34 far 0 68 0 - 9.5-19.6 HB ILE 56 - HD2 LYS 34 far 0 99 0 - 9.6-16.7 Violated in 3 structures by 0.01 A. Peak 551 from cnoeabs.peaks (2.03, 1.79, 28.37 ppm; 3.70 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.1-4.2 3.4=100 HA ARG 35 + HD2 LYS 34 OK 58 68 90 94 2.8-6.3 ~6178=23, ~6176=21...(34) HA ARG 35 + HD3 LYS 34 OK 54 68 85 93 2.8-6.5 ~6178=23, ~6176=21...(31) HB2 PRO 33 - HD3 LYS 34 far 10 99 10 - 3.7-8.6 HB2 PRO 33 - HD2 LYS 34 far 5 99 5 - 4.3-8.4 HB2 GLU 37 - HD3 LYS 34 far 4 85 5 - 4.7-9.5 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.3-8.3 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 6.2-9.2 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 6.2-8.7 HG3 GLU 122 - HD2 LYS 34 far 0 63 0 - 7.9-26.7 HG3 GLU 122 - HD3 LYS 34 far 0 63 0 - 8.3-27.6 Violated in 0 structures by 0.00 A. Peak 552 from cnoeabs.peaks (1.50, 1.79, 28.37 ppm; 3.03 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 29 - HD3 LYS 34 far 10 96 10 - 4.5-12.2 HB2 LYS 123 - HD2 LYS 34 far 9 89 10 - 4.0-22.0 HB3 LEU 29 - HD2 LYS 34 far 5 96 5 - 4.4-12.5 HB2 LEU 29 - HD3 LYS 34 far 4 71 5 - 3.9-13.3 HB2 LEU 29 - HD2 LYS 34 far 4 71 5 - 4.5-13.5 HB2 LYS 123 - HD3 LYS 34 far 0 89 0 - 4.8-22.7 HB2 GLU 122 - HD2 LYS 34 far 0 97 0 - 8.8-26.7 HG3 PRO 57 - HD2 LYS 34 far 0 85 0 - 9.4-18.7 HB2 GLU 122 - HD3 LYS 34 far 0 97 0 - 10.0-27.6 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.73 A): 4 out of 6 assignments used, quality = 1.00: HG3 LYS 34 + HD2 LYS 34 OK 96 100 100 96 2.2-3.0 2.9=83, 2.9/550=18...(21) * HG3 LYS 34 + HD3 LYS 34 OK 96 100 100 96 2.2-3.0 2.9=83, 2.9/550=18...(20) HB3 LEU 26 + HD2 LYS 34 OK 28 99 55 51 1.8-14.9 498/3.4=7, 3.0/538=6...(23) HB3 LEU 26 + HD3 LYS 34 OK 20 99 40 51 2.0-15.7 498/3.4=7, 3.0/549=5...(23) HD2 LYS 24 - HD2 LYS 34 far 0 100 0 - 5.8-16.3 HD2 LYS 24 - HD3 LYS 34 far 0 100 0 - 6.5-16.0 Violated in 0 structures by 0.00 A. Peak 554 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Reference assignment not found: HD2 LYS 34 - HD3 LYS 34 Peak 555 from cnoeabs.peaks (1.79, 1.79, 28.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 Peak 556 from cnoeabs.peaks (3.05, 1.79, 28.37 ppm; 3.38 A): 6 out of 14 assignments used, quality = 1.00: HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PHE 67 + HD2 LYS 34 OK 41 95 75 57 1.7-12.3 3.7/11234=12, 4.4/9800=8...(21) HB2 PHE 67 + HD3 LYS 34 OK 38 95 70 57 1.8-12.7 3.7/11234=11, 4.4/9800=8...(22) HB3 ASP 30 - HD3 LYS 34 far 5 95 5 - 4.4-11.9 HB3 ASP 65 - HD3 LYS 34 far 5 95 5 - 4.5-13.7 HB3 ASP 65 - HD2 LYS 34 far 0 95 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 100 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 100 0 - 7.0-14.0 HA TYR 119 - HD2 LYS 34 far 0 63 0 - 8.9-22.8 HA TYR 119 - HD3 LYS 34 far 0 63 0 - 9.4-23.7 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (3.06, 1.79, 28.37 ppm; 3.38 A): 6 out of 14 assignments used, quality = 1.00: HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 PHE 67 + HD2 LYS 34 OK 38 89 75 57 1.7-12.3 3.7/11234=12, 4.4/9800=8...(21) HB2 PHE 67 + HD3 LYS 34 OK 35 89 70 56 1.8-12.7 3.7/11234=11, 4.4/9800=8...(22) HB3 ASP 30 - HD3 LYS 34 far 5 98 5 - 4.4-11.9 HB3 ASP 65 - HD3 LYS 34 far 4 89 5 - 4.5-13.7 HB3 ASP 65 - HD2 LYS 34 far 0 89 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 98 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 100 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 100 0 - 7.0-14.0 HA TYR 119 - HD2 LYS 34 far 0 73 0 - 8.9-22.8 HA TYR 119 - HD3 LYS 34 far 0 73 0 - 9.4-23.7 Violated in 0 structures by 0.00 A. Peak 558 from cnoeabs.peaks (7.31, 1.79, 28.37 ppm; 6.16 A): 4 out of 8 assignments used, quality = 1.00: * H ARG 35 + HD3 LYS 34 OK 100 100 100 100 2.0-5.1 6178/2.9=98, 6176/3.4=98...(34) H ARG 35 + HD2 LYS 34 OK 100 100 100 100 2.2-4.7 6178/2.9=98, 6176/3.4=98...(37) H PHE 67 + HD2 LYS 34 OK 66 83 85 94 2.2-12.6 9867/8099=35...(23) H PHE 67 + HD3 LYS 34 OK 66 83 85 94 3.8-13.2 11234/1.8=31...(20) H ASP 30 - HD2 LYS 34 lone 12 100 70 17 4.5-11.1 6135/9779=8, 492/549=4...(4) H ASP 30 - HD3 LYS 34 lone 9 100 45 19 4.9-11.0 6135/9779=11, 492/549=3...(4) QD TYR 115 - HD2 LYS 34 far 0 100 0 - 8.8-14.9 QD TYR 115 - HD3 LYS 34 far 0 100 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 560 from cnoeabs.peaks (4.07, 3.05, 41.80 ppm; 5.74 A): 8 out of 17 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 4.0-6.7 6.2=80, 487/3.7=53...(34) HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.7-6.5 6.2=80, 487/3.7=53...(32) HD2 PRO 33 + HE2 LYS 34 OK 68 78 90 96 2.6-8.6 ~10807=47, 527/3.7=30...(23) HA LEU 26 + HE2 LYS 34 OK 65 100 75 87 1.8-14.9 549/2.9=18, 549/2.9=16...(23) HA LEU 26 + HE3 LYS 34 OK 60 99 70 87 3.2-15.6 549/2.9=18, 549/2.9=16...(23) HD2 PRO 33 + HE3 LYS 34 OK 58 76 80 96 2.1-8.4 ~10807=47, 527/3.7=30...(22) HD3 PRO 33 + HE3 LYS 34 OK 54 81 70 95 3.6-9.2 ~10807=47, 441/7.2=31...(25) HD3 PRO 33 + HE2 LYS 34 OK 51 83 65 95 4.3-9.1 ~10807=47, 441/7.2=31...(26) HA LEU 26 - HB3 ASP 30 poor 14 75 50 39 4.7-9.2 492/3.8=18, 8086/10824=9...(7) HD3 PRO 33 - HB3 ASP 30 far 8 55 15 - 3.4-9.9 HD2 PRO 33 - HB3 ASP 30 far 8 52 15 - 3.2-9.4 HA LYS 24 - HB3 ASP 30 lone 5 65 50 15 3.5-13.8 11314=6, 11317/8450=4...(4) HA LYS 24 - HE2 LYS 34 lone 3 93 25 15 4.3-15.2 11315/1943=5...(4) HA LYS 24 - HE3 LYS 34 lone 2 92 25 9 4.4-15.5 11317/8450=2...(3) HA LYS 34 - HB3 ASP 30 far 0 75 0 - 7.9-13.1 HA LEU 132 - HE2 LYS 86 far 0 64 0 - 9.6-13.0 HA LEU 132 - HE3 LYS 86 far 0 67 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 561 from cnoeabs.peaks (1.96, 3.05, 41.80 ppm; 4.69 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-5.1 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-5.2 4.6=100 HB3 ARG 124 - HE2 LYS 34 far 10 97 10 - 4.6-25.9 HB3 ARG 124 - HE3 LYS 34 far 5 95 5 - 5.1-26.2 HB3 GLU 75 - HE3 LYS 34 far 5 93 5 - 5.6-26.5 HB2 GLU 142 - HE3 LYS 86 far 2 47 5 - 5.8-16.4 HB2 GLU 142 - HE2 LYS 86 far 0 45 0 - 6.4-16.9 HB3 GLU 75 - HE2 LYS 34 far 0 95 0 - 6.5-26.7 QE MET 113 - HE2 LYS 86 far 0 32 0 - 7.1-12.4 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.4-13.5 QE MET 113 - HE3 LYS 86 far 0 33 0 - 8.1-12.3 HB3 GLU 122 - HE3 LYS 34 far 0 76 0 - 8.7-27.7 HB3 GLU 122 - HE2 LYS 34 far 0 78 0 - 8.9-27.2 HB3 GLU 75 - HB3 ASP 30 far 0 66 0 - 9.0-20.6 QE MET 59 - HE3 LYS 86 far 0 38 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (2.03, 3.05, 41.80 ppm; 6.34 A): 8 out of 16 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.9-5.4 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.6-5.4 4.6=100 HA ARG 35 + HE2 LYS 34 OK 61 68 95 94 2.1-8.3 529/3.7=24, ~6181=20...(27) HA ARG 35 + HE3 LYS 34 OK 60 66 95 95 2.4-8.6 529/3.7=24, ~6181=20...(28) HB2 PRO 33 + HE3 LYS 34 OK 53 97 55 98 4.1-10.0 ~10807=68, 504/7.2=25...(24) HB2 PRO 33 + HE2 LYS 34 OK 39 99 40 98 5.6-9.9 ~10807=68, 504/7.2=25...(24) HB2 GLU 37 + HE3 LYS 34 OK 28 83 65 52 6.0-9.2 10766/6.2=28, 529/3.7=12...(6) HB2 GLU 37 + HE2 LYS 34 OK 26 85 60 52 5.5-9.6 10766/6.2=28, 529/3.7=12...(6) HB3 GLU 37 - HE2 LYS 34 poor 20 78 25 - 6.9-10.0 HB3 GLU 37 - HE3 LYS 34 poor 19 76 25 - 6.5-10.5 HB3 LYS 34 - HB3 ASP 30 far 11 75 15 - 7.5-13.2 HA ARG 35 - HB3 ASP 30 far 7 44 15 - 4.7-11.5 HB2 PRO 33 - HB3 ASP 30 far 4 72 5 - 4.2-12.3 HG3 GLU 122 - HE2 LYS 34 far 3 63 5 - 6.9-28.6 HG3 GLU 122 - HE3 LYS 34 far 3 61 5 - 6.1-29.1 HB2 GLU 37 - HB3 ASP 30 far 0 57 0 - 8.9-16.6 Violated in 0 structures by 0.00 A. Peak 563 from cnoeabs.peaks (1.50, 3.05, 41.80 ppm; 3.69 A): 4 out of 20 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 1.9-3.9 3.7=99, 2.9/572=26...(19) HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.0-4.1 3.7=99, 2.9/572=26...(20) HB3 LEU 29 + HB3 ASP 30 OK 34 68 75 68 3.4-6.8 6132/3.8=42, ~10848=12...(9) HB2 LEU 29 + HB3 ASP 30 OK 21 46 75 62 3.2-6.2 6131/3.8=31, ~10848=12...(8) HB3 LEU 29 - HE2 LYS 34 poor 19 96 20 - 2.3-14.8 HB3 LEU 29 - HE3 LYS 34 poor 19 94 20 - 3.6-14.4 HB2 LYS 123 - HE3 LYS 34 far 13 87 15 - 2.5-24.5 HB2 LEU 29 - HE2 LYS 34 far 11 71 15 - 2.4-15.8 HB2 LYS 123 - HE2 LYS 34 far 9 89 10 - 2.9-24.0 HB2 LEU 29 - HE3 LYS 34 far 7 69 10 - 3.6-15.7 QB ALA 135 - HE2 LYS 86 far 6 40 15 - 4.9-7.4 HG2 LYS 34 - HB3 ASP 30 far 4 75 5 - 5.2-12.2 QB ALA 135 - HE3 LYS 86 far 0 42 0 - 5.3-8.3 HG3 LYS 85 - HE2 LYS 86 far 0 45 0 - 6.2-8.4 HG3 LYS 85 - HE3 LYS 86 far 0 47 0 - 6.4-8.6 HB2 GLU 122 - HE2 LYS 34 far 0 97 0 - 7.5-28.5 HB2 GLU 122 - HE3 LYS 34 far 0 96 0 - 7.6-29.1 HG2 LYS 93 - HB3 ASP 30 far 0 40 0 - 8.5-17.9 QB ALA 134 - HE2 LYS 86 far 0 47 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 49 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 564 from cnoeabs.peaks (1.63, 3.05, 41.80 ppm; 3.98 A): 4 out of 22 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.2 3.7=100 HB3 LEU 26 + HE2 LYS 34 OK 37 99 50 76 2.5-16.9 498/4.6=11, 542/2.9=11...(33) HB3 LEU 26 + HE3 LYS 34 OK 37 98 50 76 2.8-17.3 498/4.6=11, 542/2.9=11...(33) HD2 LYS 24 - HB3 ASP 30 poor 19 75 25 - 3.5-15.1 HG3 ARG 144 - HE3 LYS 86 far 6 60 10 - 3.6-23.3 HG3 ARG 144 - HE2 LYS 86 far 6 58 10 - 4.3-23.3 HD2 LYS 24 - HE2 LYS 34 far 5 100 5 - 4.9-18.6 HG3 LYS 34 - HB3 ASP 30 far 4 75 5 - 5.3-10.9 HG2 ARG 144 - HE3 LYS 86 far 2 38 5 - 4.9-23.1 HG2 ARG 144 - HE2 LYS 86 far 2 37 5 - 5.4-23.2 HG2 ARG 140 - HE2 LYS 86 far 0 37 0 - 5.9-15.1 HD2 LYS 24 - HE3 LYS 34 far 0 99 0 - 6.5-18.3 HD3 LYS 93 - HB3 ASP 30 far 0 52 0 - 6.6-17.4 HB3 LEU 26 - HB3 ASP 30 far 0 72 0 - 6.9-11.1 HG2 ARG 140 - HE3 LYS 86 far 0 38 0 - 7.2-15.8 HG13 ILE 136 - HE2 LYS 86 far 0 39 0 - 7.3-12.6 HG13 ILE 136 - HE3 LYS 86 far 0 40 0 - 7.4-13.7 HB2 LEU 87 - HE3 LYS 86 far 0 59 0 - 8.2-9.8 HB2 LEU 87 - HE2 LYS 86 far 0 57 0 - 8.3-9.7 HG LEU 108 - HE3 LYS 86 far 0 47 0 - 9.6-13.9 HG LEU 108 - HE2 LYS 86 far 0 45 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 565 from cnoeabs.peaks (1.79, 3.05, 41.80 ppm; 3.17 A): 6 out of 30 assignments used, quality = 1.00: * HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HE2 LYS 34 far 11 71 15 - 2.9-9.6 HB3 ARG 145 - HE3 LYS 86 far 10 67 15 - 2.9-20.9 HB3 LYS 24 - HB3 ASP 30 far 7 74 10 - 3.2-14.0 HB3 ARG 35 - HE3 LYS 34 far 7 69 10 - 3.0-9.7 HB3 LYS 24 - HE2 LYS 34 far 5 100 5 - 4.6-17.0 HB2 ARG 124 - HE2 LYS 34 far 5 98 5 - 3.2-27.5 HD3 LYS 34 - HB3 ASP 30 far 4 75 5 - 4.4-11.9 HB3 ARG 145 - HE2 LYS 86 far 3 65 5 - 2.2-20.2 HB3 ARG 35 - HB3 ASP 30 far 2 46 5 - 3.3-11.3 HG LEU 39 - HE2 LYS 34 far 0 83 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 97 0 - 5.0-27.7 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 5.1-11.2 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 6.1-19.1 HB3 LYS 24 - HE3 LYS 34 far 0 99 0 - 6.1-17.8 HB3 LEU 72 - HE3 LYS 34 far 0 89 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 99 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 97 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 90 0 - 8.7-22.0 Violated in 0 structures by 0.00 A. Peak 566 from cnoeabs.peaks (1.79, 3.05, 41.80 ppm; 3.17 A): 6 out of 30 assignments used, quality = 1.00: HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HE2 LYS 34 far 11 71 15 - 2.9-9.6 HB3 ARG 145 - HE3 LYS 86 far 10 67 15 - 2.9-20.9 HB3 LYS 24 - HB3 ASP 30 far 7 74 10 - 3.2-14.0 HB3 ARG 35 - HE3 LYS 34 far 7 69 10 - 3.0-9.7 HB3 LYS 24 - HE2 LYS 34 far 5 100 5 - 4.6-17.0 HB2 ARG 124 - HE2 LYS 34 far 5 98 5 - 3.2-27.5 HD3 LYS 34 - HB3 ASP 30 far 4 75 5 - 4.4-11.9 HB3 ARG 145 - HE2 LYS 86 far 3 65 5 - 2.2-20.2 HB3 ARG 35 - HB3 ASP 30 far 2 46 5 - 3.3-11.3 HG LEU 39 - HE2 LYS 34 far 0 83 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 97 0 - 5.0-27.7 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 5.1-11.2 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 6.1-19.1 HB3 LYS 24 - HE3 LYS 34 far 0 99 0 - 6.1-17.8 HB3 LEU 72 - HE3 LYS 34 far 0 89 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 99 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 97 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 90 0 - 8.7-22.0 Violated in 0 structures by 0.00 A. Peak 567 from cnoeabs.peaks (3.05, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 66 66 - 100 HE3 LYS 86 + HE3 LYS 86 OK 63 63 - 100 HE2 LYS 86 + HE2 LYS 86 OK 60 60 - 100 Peak 568 from cnoeabs.peaks (3.06, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 71 71 - 100 HE3 LYS 86 + HE3 LYS 86 OK 66 66 - 100 HE2 LYS 86 + HE2 LYS 86 OK 63 63 - 100 Reference assignment not found: HE3 LYS 34 - HE2 LYS 34 Peak 571 from cnoeabs.peaks (4.07, 3.06, 41.80 ppm; 5.01 A): 8 out of 17 assignments used, quality = 1.00: * HA LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.7-6.5 6.2=53, 487/3.7=45...(31) HA LYS 34 + HE2 LYS 34 OK 89 99 90 100 4.0-6.7 6.2=53, 487/3.7=45...(31) HA LEU 26 + HE3 LYS 34 OK 56 100 70 80 3.2-15.6 549/2.9=17, 549/2.9=15...(20) HA LEU 26 + HE2 LYS 34 OK 56 99 70 80 1.8-14.9 549/2.9=17, 549/2.9=15...(21) HD2 PRO 33 + HE3 LYS 34 OK 53 78 75 91 2.1-8.4 ~10807=35, 527/3.7=26...(22) HD2 PRO 33 + HE2 LYS 34 OK 45 76 65 92 2.6-8.6 ~10807=35, 527/3.7=26...(23) HD3 PRO 33 + HE3 LYS 34 OK 44 83 60 89 3.6-9.2 ~10807=35, 441/7.2=22...(25) HD3 PRO 33 + HE2 LYS 34 OK 33 81 45 90 4.3-9.1 ~10807=35, 441/7.2=22...(26) HD2 PRO 33 - HB3 ASP 30 far 9 61 15 - 3.2-9.4 HA LEU 26 - HB3 ASP 30 poor 7 85 25 33 4.7-9.2 492/3.8=15, 8086/10824=8...(7) HD3 PRO 33 - HB3 ASP 30 far 6 65 10 - 3.4-9.9 HA LYS 24 - HB3 ASP 30 lone 4 75 40 13 3.5-13.8 11314=6, 11317/8450=4...(4) HA LYS 24 - HE2 LYS 34 lone 2 92 25 8 4.3-15.2 11317/8450=2, 10869=2 HA LYS 24 - HE3 LYS 34 lone 2 93 25 7 4.4-15.5 11317/8450=2...(3) HA LYS 34 - HB3 ASP 30 far 0 86 0 - 7.9-13.1 HA LEU 132 - HE2 LYS 86 far 0 72 0 - 9.6-13.0 HA LEU 132 - HE3 LYS 86 far 0 73 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (1.96, 3.06, 41.80 ppm; 3.97 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 99 100 100 99 2.1-5.2 4.6=64, 550/2.9=37...(29) HB2 LYS 34 + HE2 LYS 34 OK 98 99 100 99 2.1-5.1 4.6=64, 539/2.9=37...(29) HB3 ARG 124 - HE2 LYS 34 far 10 95 10 - 4.6-25.9 HB3 ARG 124 - HE3 LYS 34 far 5 97 5 - 5.1-26.2 HB3 GLU 75 - HE3 LYS 34 far 0 95 0 - 5.6-26.5 HB2 GLU 142 - HE3 LYS 86 far 0 52 0 - 5.8-16.4 HB2 GLU 142 - HE2 LYS 86 far 0 51 0 - 6.4-16.9 HB3 GLU 75 - HE2 LYS 34 far 0 93 0 - 6.5-26.7 QE MET 113 - HE2 LYS 86 far 0 36 0 - 7.1-12.4 HB2 LYS 34 - HB3 ASP 30 far 0 86 0 - 7.4-13.5 QE MET 113 - HE3 LYS 86 far 0 37 0 - 8.1-12.3 HB3 GLU 122 - HE3 LYS 34 far 0 78 0 - 8.7-27.7 HB3 GLU 122 - HE2 LYS 34 far 0 76 0 - 8.9-27.2 HB3 GLU 75 - HB3 ASP 30 far 0 77 0 - 9.0-20.6 QE MET 59 - HE3 LYS 86 far 0 43 0 - 9.7-14.8 Violated in 3 structures by 0.01 A. Peak 573 from cnoeabs.peaks (2.03, 3.06, 41.80 ppm; 5.11 A): 5 out of 16 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.6-5.4 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.9-5.4 4.6=100 HA ARG 35 + HE3 LYS 34 OK 48 68 80 89 2.4-8.6 529/3.7=19, 540/2.9=17...(25) HA ARG 35 + HE2 LYS 34 OK 44 66 75 88 2.1-8.3 529/3.7=19, 540/2.9=17...(23) HB2 PRO 33 + HE3 LYS 34 OK 27 99 30 92 4.1-10.0 ~10807=47, 509/3.7=19...(24) HB2 PRO 33 - HE2 LYS 34 poor 19 97 20 - 5.6-9.9 HB2 GLU 37 - HE3 LYS 34 poor 17 85 20 - 6.0-9.2 HB2 GLU 37 - HE2 LYS 34 far 12 83 15 - 5.5-9.6 HA ARG 35 - HB3 ASP 30 far 5 52 10 - 4.7-11.5 HB2 PRO 33 - HB3 ASP 30 far 4 82 5 - 4.2-12.3 HB3 GLU 37 - HE3 LYS 34 far 4 78 5 - 6.5-10.5 HG3 GLU 122 - HE3 LYS 34 far 3 63 5 - 6.1-29.1 HB3 GLU 37 - HE2 LYS 34 far 0 76 0 - 6.9-10.0 HG3 GLU 122 - HE2 LYS 34 far 0 61 0 - 6.9-28.6 HB3 LYS 34 - HB3 ASP 30 far 0 86 0 - 7.5-13.2 HB2 GLU 37 - HB3 ASP 30 far 0 67 0 - 8.9-16.6 Violated in 0 structures by 0.00 A. Peak 574 from cnoeabs.peaks (1.50, 3.06, 41.80 ppm; 3.39 A): 4 out of 20 assignments used, quality = 1.00: * HG2 LYS 34 + HE3 LYS 34 OK 96 100 100 96 2.0-4.1 3.7=77, 2.9/572=22...(19) HG2 LYS 34 + HE2 LYS 34 OK 95 99 100 96 1.9-3.9 3.7=77, 2.9/572=22...(19) HB2 LEU 29 + HB3 ASP 30 OK 22 54 75 53 3.2-6.2 6131/3.8=26, ~10848=9...(8) HB3 LEU 29 + HB3 ASP 30 OK 21 78 45 60 3.4-6.8 6132/3.8=35, ~10848=9...(8) HB3 LEU 29 - HE2 LYS 34 far 14 94 15 - 2.3-14.8 HB3 LEU 29 - HE3 LYS 34 far 10 96 10 - 3.6-14.4 HB2 LYS 123 - HE3 LYS 34 far 9 89 10 - 2.5-24.5 HB2 LYS 123 - HE2 LYS 34 far 9 87 10 - 2.9-24.0 HB2 LEU 29 - HE3 LYS 34 far 7 71 10 - 3.6-15.7 HB2 LEU 29 - HE2 LYS 34 far 7 69 10 - 2.4-15.8 QB ALA 135 - HE2 LYS 86 far 0 46 0 - 4.9-7.4 HG2 LYS 34 - HB3 ASP 30 far 0 86 0 - 5.2-12.2 QB ALA 135 - HE3 LYS 86 far 0 47 0 - 5.3-8.3 HG3 LYS 85 - HE2 LYS 86 far 0 51 0 - 6.2-8.4 HG3 LYS 85 - HE3 LYS 86 far 0 52 0 - 6.4-8.6 HB2 GLU 122 - HE2 LYS 34 far 0 96 0 - 7.5-28.5 HB2 GLU 122 - HE3 LYS 34 far 0 97 0 - 7.6-29.1 HG2 LYS 93 - HB3 ASP 30 far 0 47 0 - 8.5-17.9 QB ALA 134 - HE2 LYS 86 far 0 53 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 54 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 575 from cnoeabs.peaks (1.63, 3.06, 41.80 ppm; 3.78 A): 4 out of 22 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-4.2 3.7=100 HB3 LEU 26 + HE2 LYS 34 OK 35 98 50 71 2.5-16.9 542/2.9=10, 498/4.6=10...(33) HB3 LEU 26 + HE3 LYS 34 OK 32 99 45 71 2.8-17.3 542/2.9=10, 498/4.6=10...(32) HG3 ARG 144 - HE3 LYS 86 far 7 66 10 - 3.6-23.3 HG3 ARG 144 - HE2 LYS 86 far 6 65 10 - 4.3-23.3 HD2 LYS 24 - HE2 LYS 34 far 5 99 5 - 4.9-18.6 HG3 LYS 34 - HB3 ASP 30 far 4 86 5 - 5.3-10.9 HG2 ARG 144 - HE3 LYS 86 far 2 43 5 - 4.9-23.1 HD2 LYS 24 - HB3 ASP 30 lone 1 86 25 5 3.5-15.1 11312/11314=3, 11362/8450=2 HG2 ARG 144 - HE2 LYS 86 far 0 42 0 - 5.4-23.2 HG2 ARG 140 - HE2 LYS 86 far 0 42 0 - 5.9-15.1 HD2 LYS 24 - HE3 LYS 34 far 0 100 0 - 6.5-18.3 HD3 LYS 93 - HB3 ASP 30 far 0 61 0 - 6.6-17.4 HB3 LEU 26 - HB3 ASP 30 far 0 83 0 - 6.9-11.1 HG2 ARG 140 - HE3 LYS 86 far 0 43 0 - 7.2-15.8 HG13 ILE 136 - HE2 LYS 86 far 0 44 0 - 7.3-12.6 HG13 ILE 136 - HE3 LYS 86 far 0 45 0 - 7.4-13.7 HB2 LEU 87 - HE3 LYS 86 far 0 65 0 - 8.2-9.8 HB2 LEU 87 - HE2 LYS 86 far 0 64 0 - 8.3-9.7 HG LEU 108 - HE3 LYS 86 far 0 52 0 - 9.6-13.9 HG LEU 108 - HE2 LYS 86 far 0 51 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 576 from cnoeabs.peaks (1.79, 3.06, 41.80 ppm; 2.94 A): 6 out of 30 assignments used, quality = 1.00: * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.4-3.0 3.0=98, 2739/4.9=20...(34) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.2-3.0 3.0=98, 2739/4.9=20...(34) HB3 ARG 35 - HE2 LYS 34 far 10 69 15 - 2.9-9.6 HB3 LYS 24 - HB3 ASP 30 far 8 84 10 - 3.2-14.0 HB3 ARG 145 - HE3 LYS 86 far 7 74 10 - 2.9-20.9 HB2 ARG 124 - HE2 LYS 34 far 5 97 5 - 3.2-27.5 HB3 ARG 145 - HE2 LYS 86 far 4 72 5 - 2.2-20.2 HB3 ARG 35 - HE3 LYS 34 far 4 71 5 - 3.0-9.7 HB3 ARG 35 - HB3 ASP 30 far 3 54 5 - 3.3-11.3 HD3 LYS 34 - HB3 ASP 30 far 0 86 0 - 4.4-11.9 HB3 LYS 24 - HE2 LYS 34 far 0 99 0 - 4.6-17.0 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 98 0 - 5.0-27.7 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 5.1-11.2 HG LEU 39 - HE3 LYS 34 far 0 83 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 86 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 6.1-19.1 HB3 LYS 24 - HE3 LYS 34 far 0 100 0 - 6.1-17.8 HB3 LEU 72 - HE3 LYS 34 far 0 90 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 97 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 99 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 89 0 - 8.7-22.0 Violated in 0 structures by 0.00 A. Peak 577 from cnoeabs.peaks (1.79, 3.06, 41.80 ppm; 2.94 A): 6 out of 30 assignments used, quality = 1.00: HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.4-3.0 3.0=98, 2739/4.9=20...(34) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.2-3.0 3.0=98, 2739/4.9=20...(34) HB3 ARG 35 - HE2 LYS 34 far 10 69 15 - 2.9-9.6 HB3 LYS 24 - HB3 ASP 30 far 8 84 10 - 3.2-14.0 HB3 ARG 145 - HE3 LYS 86 far 7 74 10 - 2.9-20.9 HB2 ARG 124 - HE2 LYS 34 far 5 97 5 - 3.2-27.5 HB3 ARG 145 - HE2 LYS 86 far 4 72 5 - 2.2-20.2 HB3 ARG 35 - HE3 LYS 34 far 4 71 5 - 3.0-9.7 HB3 ARG 35 - HB3 ASP 30 far 3 54 5 - 3.3-11.3 HD3 LYS 34 - HB3 ASP 30 far 0 86 0 - 4.4-11.9 HB3 LYS 24 - HE2 LYS 34 far 0 99 0 - 4.6-17.0 HG LEU 39 - HE2 LYS 34 far 0 81 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 98 0 - 5.0-27.7 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 5.1-11.2 HG LEU 39 - HE3 LYS 34 far 0 83 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 86 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 6.1-19.1 HB3 LYS 24 - HE3 LYS 34 far 0 100 0 - 6.1-17.8 HB3 LEU 72 - HE3 LYS 34 far 0 90 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 97 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 99 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 89 0 - 8.7-22.0 Violated in 0 structures by 0.00 A. Peak 578 from cnoeabs.peaks (3.05, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 77 77 - 100 HE3 LYS 86 + HE3 LYS 86 OK 69 69 - 100 HE2 LYS 86 + HE2 LYS 86 OK 67 67 - 100 Reference assignment not found: HE2 LYS 34 - HE3 LYS 34 Peak 579 from cnoeabs.peaks (3.06, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HB3 ASP 30 + HB3 ASP 30 OK 81 81 - 100 HE3 LYS 86 + HE3 LYS 86 OK 72 72 - 100 HE2 LYS 86 + HE2 LYS 86 OK 70 70 - 100 Peak 581 from cnoeabs.peaks (7.31, 2.06, 58.74 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 35 + HA ARG 35 OK 100 100 100 100 2.7-2.9 2.8=100 H PHE 67 + HA ARG 35 OK 49 83 70 85 3.9-7.7 4.3/9778=30...(21) H ASP 30 - HA ARG 35 far 10 100 10 - 5.1-9.3 QD TYR 115 - HA ARG 35 far 0 100 0 - 7.4-12.5 Violated in 0 structures by 0.00 A. Peak 582 from cnoeabs.peaks (2.06, 2.06, 58.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 35 + HA ARG 35 OK 100 100 - 100 Peak 583 from cnoeabs.peaks (1.40, 2.06, 58.74 ppm; 4.34 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 39 + HA ARG 35 OK 40 63 65 98 4.5-7.6 3.2/8100=43, 3.3/6252=35...(41) HG2 LYS 36 - HA ARG 35 far 5 99 5 - 4.9-7.7 HG2 LYS 24 - HA ARG 35 far 5 99 5 - 5.3-14.0 HG LEU 116 - HA ARG 35 far 0 100 0 - 7.0-14.2 HB2 LEU 69 - HA ARG 35 far 0 81 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 584 from cnoeabs.peaks (1.77, 2.06, 58.74 ppm; 4.25 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 99 1.7-4.7 2.1/8100=46...(37) HD2 LYS 34 + HA ARG 35 OK 66 71 95 99 2.8-6.3 ~6178=33, ~6176=30...(41) HD3 LYS 34 + HA ARG 35 OK 66 71 95 98 2.8-6.5 ~6178=33, ~6176=30...(38) HB2 PRO 12 - HA ARG 35 far 0 99 0 - 7.7-27.6 HG2 PRO 57 - HA ARG 35 far 0 90 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 585 from cnoeabs.peaks (1.07, 2.06, 58.74 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-4.2 3.9=100 QD2 LEU 26 + HA ARG 35 OK 75 100 75 100 2.5-10.4 10574/8100=53...(40) QG2 VAL 53 - HA ARG 35 far 0 90 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 586 from cnoeabs.peaks (0.96, 2.06, 58.74 ppm; 5.24 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-4.0 3.9=100 HB2 LEU 39 + HA ARG 35 OK 79 83 95 100 3.7-7.0 3.2/8100=63, 3.3/6252=48...(36) QD1 LEU 29 + HA ARG 35 OK 74 100 80 93 4.0-7.8 11472/8100=36...(23) QD1 LEU 116 - HA ARG 35 poor 15 60 25 - 5.5-11.6 Violated in 0 structures by 0.00 A. Peak 589 from cnoeabs.peaks (7.19, 2.06, 58.74 ppm; 4.71 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HA ARG 35 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 37 + HA ARG 35 OK 64 65 100 98 3.9-4.9 3.9/6195=71, 3.6/6234=53...(15) QD TYR 27 + HA ARG 35 OK 55 95 80 73 2.3-7.7 601/3.0=17, 647/4.9=16...(15) QE TYR 115 - HA ARG 35 far 0 57 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 591 from cnoeabs.peaks (2.73, 2.06, 58.74 ppm; 6.26 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + HA ARG 35 OK 100 100 100 100 3.3-6.3 2.6/9777=89, 1.8/592=84...(17) HB3 TYR 70 + HA ARG 35 OK 20 100 30 68 5.9-12.7 8108/9778=26...(8) HB3 ASP 40 - HA ARG 35 poor 12 71 30 54 6.5-9.1 8105/6215=38...(4) HB3 GLU 120 - HA ARG 35 far 5 100 5 - 7.2-16.8 HB3 PHE 43 - HA ARG 35 far 4 89 5 - 7.7-14.0 HB2 ASN 96 - HA ARG 35 far 0 98 0 - 8.6-17.7 Violated in 0 structures by 0.00 A. Peak 592 from cnoeabs.peaks (3.32, 2.06, 58.74 ppm; 6.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 38 + HA ARG 35 OK 100 100 100 100 3.3-6.8 2.6/9777=89...(15) HD2 ARG 124 - HA ARG 35 far 8 78 10 - 5.9-18.4 HD2 PRO 57 - HA ARG 35 far 0 85 0 - 8.6-14.5 HD3 PRO 57 - HA ARG 35 far 0 90 0 - 9.9-15.5 Violated in 1 structures by 0.03 A. Peak 593 from cnoeabs.peaks (7.31, 1.40, 30.17 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.1-3.4 3.6=100 H ASP 30 - HB2 ARG 35 poor 20 100 20 - 3.2-8.4 H PHE 67 - HB2 ARG 35 poor 13 83 25 63 3.8-8.3 581/3.0=21, 602/1.8=10...(14) QD TYR 115 - HB2 ARG 35 far 0 100 0 - 7.9-13.7 Violated in 0 structures by 0.00 A. Peak 594 from cnoeabs.peaks (2.06, 1.40, 30.17 ppm; 4.75 A): 3 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 26 + HB2 ARG 35 OK 73 92 80 100 2.7-11.5 603/1.8=37, 612/2.9=30...(54) HB3 LYS 34 + HB2 ARG 35 OK 30 68 45 97 5.7-7.3 4.6/6185=63...(29) HB2 PRO 33 - HB2 ARG 35 far 9 87 10 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 595 from cnoeabs.peaks (1.40, 1.40, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 35 + HB2 ARG 35 OK 100 100 - 100 Peak 596 from cnoeabs.peaks (1.77, 1.40, 30.17 ppm; 3.94 A): 4 out of 7 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 39 + HB2 ARG 35 OK 79 100 80 99 3.4-5.8 ~8100=24, ~8100=23...(44) HD2 LYS 34 + HB2 ARG 35 OK 43 71 75 81 3.0-6.5 5.8/10797=22...(30) HD3 LYS 34 + HB2 ARG 35 OK 26 71 45 80 2.7-6.6 5.8/10797=22...(30) HB2 PRO 12 - HB2 ARG 35 far 0 99 0 - 6.7-28.2 HG LEU 95 - HB2 ARG 35 far 0 98 0 - 8.6-16.1 HG2 PRO 57 - HB2 ARG 35 far 0 90 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 597 from cnoeabs.peaks (1.07, 1.40, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 26 + HB2 ARG 35 OK 90 100 90 100 3.3-10.5 3.1/594=42, 606/1.8=42...(51) QG2 VAL 53 - HB2 ARG 35 far 0 90 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 598 from cnoeabs.peaks (0.96, 1.40, 30.17 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 90 100 95 95 2.2-8.4 607/1.8=29, 586/3.0=28...(24) HB2 LEU 39 + HB2 ARG 35 OK 83 83 100 100 5.0-7.9 ~8100=62, ~8100=60...(50) QD1 LEU 116 - HB2 ARG 35 poor 15 60 25 - 5.9-11.4 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (7.19, 1.40, 30.17 ppm; 5.32 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HB2 ARG 35 OK 100 100 100 100 1.7-3.6 4.3=100 QD TYR 27 + HB2 ARG 35 OK 77 95 95 85 1.9-7.8 3.7/10808=25, 610/1.8=24...(18) H GLU 37 + HB2 ARG 35 OK 64 65 100 98 3.7-5.4 6215/3.0=47, 3.6/651=39...(17) QE TYR 115 - HB2 ARG 35 far 0 57 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 602 from cnoeabs.peaks (7.31, 1.77, 30.17 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.6-3.6 3.6=100 H ASP 30 - HB3 ARG 35 poor 20 100 20 - 3.2-9.3 H PHE 67 - HB3 ARG 35 poor 16 83 35 55 4.4-9.1 581/3.0=21, 8406/857=10...(12) QD TYR 115 - HB3 ARG 35 far 0 100 0 - 6.8-13.3 Violated in 0 structures by 0.00 A. Peak 603 from cnoeabs.peaks (2.06, 1.77, 30.17 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 26 + HB3 ARG 35 OK 64 92 70 99 3.9-10.7 594/1.8=24, 612/2.9=22...(50) HB3 LYS 34 - HB3 ARG 35 far 3 68 5 - 5.3-7.7 HB2 PRO 33 - HB3 ARG 35 far 0 87 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 604 from cnoeabs.peaks (1.40, 1.77, 30.17 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 36 - HB3 ARG 35 poor 19 99 25 75 3.7-8.1 6205/4.3=20, ~720=15...(19) HB3 LEU 39 - HB3 ARG 35 far 6 63 10 - 4.4-8.5 HG2 LYS 24 - HB3 ARG 35 far 5 99 5 - 3.7-13.7 HG LEU 116 - HB3 ARG 35 far 0 100 0 - 7.5-14.5 HB2 LEU 69 - HB3 ARG 35 far 0 81 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 605 from cnoeabs.peaks (1.77, 1.77, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 35 + HB3 ARG 35 OK 100 100 - 100 Peak 606 from cnoeabs.peaks (1.07, 1.77, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 95 100 95 100 3.8-9.8 585/3.0=41, 597/1.8=40...(46) QG2 VAL 53 - HB3 ARG 35 far 5 90 5 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 607 from cnoeabs.peaks (0.96, 1.77, 30.17 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD1 LEU 29 + HB3 ARG 35 OK 93 100 100 93 2.9-7.4 11472/857=30, 598/1.8=28...(19) HB2 LEU 39 + HB3 ARG 35 OK 83 83 100 100 3.8-8.3 ~8100=62, ~8100=60...(54) QD1 LEU 116 - HB3 ARG 35 poor 18 60 30 - 5.7-11.6 Violated in 0 structures by 0.00 A. Peak 610 from cnoeabs.peaks (7.19, 1.77, 30.17 ppm; 5.76 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HB3 ARG 35 OK 100 100 100 100 1.8-4.2 4.3=100 QD TYR 27 + HB3 ARG 35 OK 79 95 95 88 1.5-7.9 ~4791=29, 601/1.8=29...(14) H GLU 37 + HB3 ARG 35 OK 60 65 100 91 4.1-5.8 6215/3.0=50, 3.9/6197=44...(8) QE TYR 115 - HB3 ARG 35 far 0 57 0 - 8.1-14.5 Violated in 0 structures by 0.00 A. Peak 612 from cnoeabs.peaks (2.06, 1.07, 26.58 ppm; 3.93 A): 4 out of 12 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-4.2 3.9=100 HB2 LEU 26 + QD2 LEU 26 OK 89 89 100 100 2.1-3.2 3.1=100 HA ARG 35 + QD2 LEU 26 OK 72 99 75 97 2.5-10.4 8100/10574=30...(36) HB2 LEU 26 + HG2 ARG 35 OK 63 92 70 98 2.6-12.8 1.8/257=33, 3.0/241=26...(35) HB3 LYS 34 - QD2 LEU 26 poor 16 65 25 - 5.0-14.3 HB2 PRO 33 - HG2 ARG 35 far 4 87 5 - 4.8-10.6 HB3 LYS 34 - HG2 ARG 35 far 3 68 5 - 5.2-8.5 HB3 GLN 62 - QD2 LEU 26 far 0 94 0 - 6.8-10.7 HB2 PRO 33 - QD2 LEU 26 far 0 84 0 - 7.3-14.7 HG2 PRO 98 - QD2 LEU 26 far 0 93 0 - 8.0-14.1 HG3 PRO 98 - QD2 LEU 26 far 0 99 0 - 8.4-14.1 HB3 GLN 62 - HG2 ARG 35 far 0 97 0 - 9.4-19.4 Violated in 0 structures by 0.00 A. Peak 613 from cnoeabs.peaks (1.40, 1.07, 26.58 ppm; 3.67 A): 4 out of 15 assignments used, quality = 1.00: * HB2 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 35 + QD2 LEU 26 OK 43 99 45 96 3.3-10.5 2.9/624=21, 3.0/277=17...(42) HB3 LEU 39 + QD2 LEU 26 OK 42 60 70 99 1.9-8.0 3.2/10574=50...(37) HG2 LYS 36 + HG2 ARG 35 OK 22 99 30 73 3.5-9.3 1.8/11465=13...(27) HG2 LYS 24 - QD2 LEU 26 far 10 97 10 - 3.3-11.3 HB2 LEU 69 - QD2 LEU 26 poor 9 78 35 32 2.8-7.4 9865/10911=11...(9) HB3 LEU 39 - HG2 ARG 35 far 6 63 10 - 4.6-10.2 HG2 LYS 36 - QD2 LEU 26 far 0 97 0 - 5.2-11.4 HG2 LYS 24 - HG2 ARG 35 far 0 99 0 - 5.5-13.7 HG LEU 116 - QD2 LEU 26 far 0 99 0 - 5.5-8.3 HG3 LYS 93 - QD2 LEU 26 far 0 95 0 - 7.0-14.0 HG12 ILE 91 - QD2 LEU 26 far 0 78 0 - 7.4-14.1 HB2 LEU 69 - HG2 ARG 35 far 0 81 0 - 7.6-14.6 HD2 LYS 114 - QD2 LEU 26 far 0 99 0 - 7.9-12.9 HG LEU 116 - HG2 ARG 35 far 0 100 0 - 8.0-15.6 Violated in 0 structures by 0.00 A. Peak 614 from cnoeabs.peaks (1.77, 1.07, 26.58 ppm; 3.55 A): 6 out of 19 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + QD2 LEU 26 OK 73 98 75 100 2.8-7.5 2.1/10574=60...(35) HB3 ARG 35 + QD2 LEU 26 OK 43 99 45 96 3.8-9.8 2.9/624=19, 603/3.1=18...(42) HG LEU 39 + HG2 ARG 35 OK 42 100 45 94 2.9-7.4 2.1/8111=31, 2.1/8121=19...(36) HD2 LYS 34 + QD2 LEU 26 OK 32 68 60 79 2.4-12.7 3.4/10919=16, ~10584=10...(37) HD3 LYS 34 + QD2 LEU 26 OK 29 68 55 79 3.2-13.6 3.4/10919=16, ~10584=10...(35) HG LEU 95 - QD2 LEU 26 far 14 96 15 - 3.9-9.8 HD3 LYS 34 - HG2 ARG 35 poor 14 71 20 - 3.2-8.6 HD2 LYS 34 - HG2 ARG 35 poor 12 71 40 43 2.5-8.7 596/2.9=8, 6186/4.5=8...(16) HB3 ARG 55 - QD2 LEU 26 far 5 97 5 - 4.8-12.7 HG2 PRO 57 - QD2 LEU 26 far 4 87 5 - 4.1-9.3 HB2 PRO 12 - HG2 ARG 35 far 0 99 0 - 5.4-27.9 HB3 MET 59 - QD2 LEU 26 far 0 95 0 - 6.2-11.7 HG LEU 72 - QD2 LEU 26 far 0 86 0 - 6.5-13.5 HB2 PRO 12 - QD2 LEU 26 far 0 97 0 - 6.7-18.8 HB3 ARG 55 - HG2 ARG 35 far 0 99 0 - 8.7-18.6 HG2 PRO 57 - HG2 ARG 35 far 0 90 0 - 8.9-18.0 HG LEU 72 - HG2 ARG 35 far 0 89 0 - 9.6-17.1 HG LEU 95 - HG2 ARG 35 far 0 98 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 615 from cnoeabs.peaks (1.07, 1.07, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HG2 ARG 35 OK 100 100 - 100 QD2 LEU 26 + QD2 LEU 26 OK 98 98 - 100 Peak 616 from cnoeabs.peaks (0.96, 1.07, 26.58 ppm; 3.00 A): 3 out of 9 assignments used, quality = 1.00: * HG3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + QD2 LEU 26 OK 66 99 70 96 1.6-5.4 8075/2.1=59...(30) HG3 ARG 35 + QD2 LEU 26 OK 43 99 50 87 2.0-12.1 624=18, 10544/3.8=16...(34) QD1 LEU 29 - HG2 ARG 35 poor 20 100 20 - 2.7-7.9 HB2 LEU 39 - QD2 LEU 26 poor 20 80 25 - 2.2-7.8 QD1 LEU 116 - QD2 LEU 26 poor 11 57 20 - 3.7-7.1 HB2 LEU 39 - HG2 ARG 35 far 0 83 0 - 4.6-9.4 QD1 LEU 116 - HG2 ARG 35 far 0 60 0 - 6.3-11.7 QG2 THR 51 - QD2 LEU 26 far 0 99 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (2.06, 0.96, 26.58 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.3-4.0 3.9=100 HB2 LEU 26 + HG3 ARG 35 OK 83 92 90 100 2.1-13.7 3.0/10544=52, 612/1.8=43...(37) HB3 LYS 34 + HG3 ARG 35 OK 58 68 95 89 5.0-8.5 4.6/6188=65, ~4472=16...(12) HB2 PRO 33 + HG3 ARG 35 OK 30 87 55 63 4.6-10.4 ~10606=37, ~10992=16...(5) HB3 GLN 62 - HG3 ARG 35 far 0 97 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (1.40, 0.96, 26.58 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 36 + HG3 ARG 35 OK 58 99 60 98 3.8-9.2 4.6/6199=45, ~720=27...(28) HB3 LEU 39 + HG3 ARG 35 OK 31 63 50 100 5.1-10.0 ~8111=44, ~8111=36...(43) HG2 LYS 24 - HG3 ARG 35 far 15 99 15 - 6.0-13.7 HB2 LEU 69 - HG3 ARG 35 far 4 81 5 - 6.7-13.7 HG LEU 116 - HG3 ARG 35 far 0 100 0 - 8.1-14.6 Violated in 0 structures by 0.00 A. Peak 623 from cnoeabs.peaks (1.77, 0.96, 26.58 ppm; 6.59 A): 4 out of 7 assignments used, quality = 1.00: * HB3 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG3 ARG 35 OK 100 100 100 100 2.8-7.3 ~8111=55, ~8111=45...(41) HD3 LYS 34 + HG3 ARG 35 OK 54 71 95 81 1.8-8.5 6186/4.5=22, 584/3.9=19...(17) HD2 LYS 34 + HG3 ARG 35 OK 54 71 95 80 1.9-8.2 6186/4.5=22, 584/3.9=22...(17) HB2 PRO 12 - HG3 ARG 35 far 5 99 5 - 7.0-29.4 HG2 PRO 57 - HG3 ARG 35 far 0 90 0 - 9.3-18.3 HG LEU 95 - HG3 ARG 35 far 0 98 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 624 from cnoeabs.peaks (1.07, 0.96, 26.58 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 + HG3 ARG 35 OK 63 100 65 98 2.0-12.1 3.8/10544=27, 616=21...(40) QG2 VAL 53 - HG3 ARG 35 far 0 90 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (0.96, 0.96, 26.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 35 + HG3 ARG 35 OK 100 100 - 100 Peak 647 from cnoeabs.peaks (7.19, 3.87, 59.28 ppm; 4.11 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HA LYS 36 OK 100 100 100 100 2.7-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 80 95 85 99 1.6-6.1 2.2/11205=56...(35) H GLU 37 + HA LYS 36 OK 65 65 100 100 3.3-3.5 3.6=100 QE TYR 115 - HA LYS 36 far 0 57 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 648 from cnoeabs.peaks (3.87, 3.87, 59.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HA LYS 36 OK 100 100 - 100 Peak 649 from cnoeabs.peaks (1.87, 3.87, 59.28 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HA LYS 36 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 28 - HA LYS 36 far 9 90 10 - 4.1-12.7 HB2 LYS 24 - HA LYS 36 far 0 65 0 - 5.8-15.4 Violated in 0 structures by 0.00 A. Peak 650 from cnoeabs.peaks (2.09, 3.87, 59.28 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LEU 26 - HA LYS 36 far 9 87 10 - 2.5-9.6 HB3 GLN 25 - HA LYS 36 far 0 100 0 - 7.2-13.2 HG2 PRO 33 - HA LYS 36 far 0 98 0 - 8.6-10.8 HG3 PRO 33 - HA LYS 36 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 651 from cnoeabs.peaks (1.41, 3.87, 59.28 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 97 99 100 98 4.2-5.5 6185/11235=46...(25) HG2 LYS 24 - HA LYS 36 far 5 100 5 - 3.5-16.1 HG LEU 116 - HA LYS 36 far 0 98 0 - 9.0-13.4 HB2 LEU 69 - HA LYS 36 far 0 63 0 - 9.1-16.1 Violated in 3 structures by 0.00 A. Peak 652 from cnoeabs.peaks (1.59, 3.87, 59.28 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.1-4.2 3.8=100 HB2 LEU 66 - HA LYS 36 far 4 76 5 - 5.2-10.2 Violated in 1 structures by 0.02 A. Peak 653 from cnoeabs.peaks (1.73, 3.87, 59.28 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.0-5.1 1.8/654=74, 707/3.0=69...(30) HG LEU 66 - HA LYS 36 far 0 99 0 - 5.9-11.2 HB2 PRO 12 - HA LYS 36 far 0 63 0 - 9.2-26.5 Violated in 19 structures by 0.73 A. Peak 654 from cnoeabs.peaks (1.82, 3.87, 59.28 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.6-4.4 1.8/653=78, 717=74...(30) HB3 LYS 24 - HA LYS 36 far 0 73 0 - 5.8-15.8 HD2 LYS 34 - HA LYS 36 far 0 60 0 - 6.6-9.4 HD3 LYS 34 - HA LYS 36 far 0 60 0 - 7.0-9.7 HB3 MET 68 - HA LYS 36 far 0 100 0 - 8.6-16.0 Violated in 1 structures by 0.01 A. Peak 655 from cnoeabs.peaks (3.02, 3.87, 59.28 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.1 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.1-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 99 100 100 99 2.4-7.7 5.4/11235=78...(14) HB2 PHE 67 + HA LYS 36 OK 33 68 55 88 2.9-10.1 4.4/9804=33, 4.4/9804=32...(15) HB3 ASP 65 - HA LYS 36 poor 14 68 20 - 6.1-13.4 HB3 HIS 14 - HA LYS 36 far 4 73 5 - 7.7-23.8 Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (3.01, 3.87, 59.28 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.1 6.4=100 * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.1-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 99 100 100 99 2.4-7.7 5.4/11235=78...(14) HB2 PHE 67 + HA LYS 36 OK 31 65 55 87 2.9-10.1 4.4/9804=33, 4.4/9804=32...(15) HB3 ASP 65 - HA LYS 36 poor 13 65 20 - 6.1-13.4 HB3 HIS 14 - HA LYS 36 far 4 76 5 - 7.7-23.8 Violated in 0 structures by 0.00 A. Peak 657 from cnoeabs.peaks (7.21, 3.87, 59.28 ppm; 3.65 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HA LYS 36 OK 100 100 100 100 3.3-3.5 3.6=100 QD TYR 27 + HA LYS 36 OK 72 93 80 96 1.6-6.1 2.2/11205=42...(34) H LYS 36 + HA LYS 36 OK 65 65 100 100 2.7-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 658 from cnoeabs.peaks (8.27, 3.87, 59.28 ppm; 5.11 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + HA LYS 36 OK 100 100 100 100 3.3-4.8 6253=100, 6267/8104=71...(16) H ASP 32 - HA LYS 36 poor 19 97 20 - 4.3-10.5 H GLN 25 - HA LYS 36 far 5 100 5 - 5.7-13.0 H VAL 71 - HA LYS 36 far 0 68 0 - 8.2-15.5 H LEU 64 - HA LYS 36 far 0 85 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 659 from cnoeabs.peaks (0.98, 3.87, 59.28 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 99 100 100 99 2.7-4.0 3.2/8104=72, 3.3/6253=66...(18) HG3 ARG 35 + HA LYS 36 OK 61 83 75 99 3.5-6.5 4.5/11235=53, 2.9/651=39...(28) QD1 LEU 29 - HA LYS 36 far 8 85 10 - 4.9-10.8 QD2 LEU 116 - HA LYS 36 far 6 63 10 - 5.7-9.5 QD1 LEU 116 - HA LYS 36 far 0 98 0 - 6.4-10.9 QD2 LEU 69 - HA LYS 36 far 0 60 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (1.38, 3.87, 59.28 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HA LYS 36 OK 99 100 100 99 4.2-5.3 3.2/8104=65, 3.3/6253=58...(20) HB2 ARG 35 + HA LYS 36 OK 62 63 100 98 4.2-5.5 3.6/11235=55, ~6195=39...(26) HG LEU 116 - HA LYS 36 far 0 68 0 - 9.0-13.4 HB2 LEU 69 - HA LYS 36 far 0 99 0 - 9.1-16.1 Violated in 5 structures by 0.03 A. Peak 661 from cnoeabs.peaks (7.19, 1.87, 32.16 ppm; 3.90 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.1-3.6 6203=100, 6204/1.8=89...(13) QD TYR 27 + HB2 LYS 36 OK 85 95 90 100 2.0-7.6 ~9779=30, 2.2/10813=30...(29) H GLU 37 + HB2 LYS 36 OK 64 65 100 98 3.2-4.5 4.5=63, 3.9/6203=56...(16) HE3 TRP 88 - HB3 LYS 76 far 0 62 0 - 6.6-8.6 HE3 TRP 88 - HB3 LYS 93 far 0 58 0 - 7.8-10.5 QE TYR 115 - HB2 LYS 36 far 0 57 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 662 from cnoeabs.peaks (3.87, 1.87, 32.16 ppm; 3.77 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 72 - HB3 LYS 76 poor 13 51 25 - 4.2-7.2 HA LEU 72 - HB3 LYS 93 far 0 47 0 - 6.8-11.3 HD3 PRO 98 - HB3 LYS 93 far 0 33 0 - 7.0-12.4 HA MET 68 - HB3 LYS 93 far 0 35 0 - 7.9-12.7 HA ALA 104 - HB3 LYS 93 far 0 32 0 - 8.9-11.9 HA MET 68 - HB3 LYS 76 far 0 38 0 - 8.9-12.7 HA MET 68 - HB2 LYS 36 far 0 65 0 - 9.0-16.8 HB2 SER 127 - HB3 LYS 76 far 0 40 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (1.87, 1.87, 32.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB2 LYS 36 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 93 93 - 100 HB2 LYS 48 + HB2 LYS 48 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 58 58 - 100 HB3 LYS 93 + HB3 LYS 93 OK 50 50 - 100 Peak 664 from cnoeabs.peaks (2.09, 1.87, 32.16 ppm; 2.94 A): 1 out of 17 assignments used, quality = 1.00: * HB3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 - HB3 LYS 48 far 11 72 15 - 3.6-6.3 HD2 ARG 49 - HB2 LYS 48 far 7 71 10 - 3.4-7.3 HB2 LEU 26 - HB2 LYS 36 far 4 87 5 - 3.4-10.3 HB3 GLN 25 - HB2 LYS 36 far 0 100 0 - 5.4-14.0 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 5.4-11.8 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 5.9-8.2 HG2 PRO 118 - HB3 LYS 48 far 0 92 0 - 6.1-11.2 HG2 PRO 33 - HB2 LYS 36 far 0 98 0 - 6.5-10.7 HG3 PRO 33 - HB2 LYS 36 far 0 100 0 - 7.0-11.1 HG2 GLU 122 - HB3 LYS 48 far 0 85 0 - 8.5-13.7 HB3 GLN 62 - HB3 LYS 93 far 0 44 0 - 8.5-14.1 HB2 PRO 129 - HB2 LYS 48 far 0 82 0 - 9.2-13.4 HB2 PRO 129 - HB3 LYS 48 far 0 83 0 - 9.4-13.6 HG2 GLU 122 - HB2 LYS 48 far 0 83 0 - 9.4-13.7 HB VAL 53 - HB3 LYS 48 far 0 91 0 - 9.5-14.0 HB VAL 73 - HB3 LYS 93 far 0 33 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 665 from cnoeabs.peaks (1.41, 1.87, 32.16 ppm; 3.39 A): 5 out of 12 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 64 64 100 100 2.5-3.0 2.9=100 HG2 ARG 49 + HB2 LYS 48 OK 31 60 95 56 3.5-5.0 1265/4.3=15, 6476/8191=9...(16) HG2 ARG 49 + HB3 LYS 48 OK 27 61 95 46 2.9-5.1 1265/4.3=15, 6476/8191=9...(11) HB2 ARG 35 + HB2 LYS 36 OK 21 99 25 86 3.9-7.1 4.3/6203=37, 651/3.0=20...(23) HG2 LYS 24 - HB2 LYS 36 far 5 100 5 - 4.5-17.2 HG12 ILE 91 - HB3 LYS 76 far 0 60 0 - 5.0-6.3 HG2 LYS 24 - HB3 LYS 93 far 0 65 0 - 6.1-21.8 HG12 ILE 91 - HB3 LYS 93 far 0 55 0 - 6.6-8.8 HB2 LEU 69 - HB3 LYS 93 far 0 33 0 - 7.2-12.9 HG3 LYS 93 - HB3 LYS 76 far 0 69 0 - 7.9-15.4 HG2 LYS 86 - HB3 LYS 76 far 0 49 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 666 from cnoeabs.peaks (1.59, 1.87, 32.16 ppm; 3.40 A): 4 out of 17 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 48 + HB3 LYS 48 OK 90 90 100 100 2.3-3.0 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 89 89 100 100 2.4-3.0 2.9=100 HG3 ARG 49 + HB3 LYS 48 OK 31 70 75 59 3.1-6.4 1274/4.3=22, 3493/3.8=11...(12) HG3 ARG 49 - HB2 LYS 48 poor 17 69 40 62 2.8-6.6 1274/4.3=22, 1.8/665=12...(15) HD2 LYS 85 - HB3 LYS 76 poor 15 38 40 - 2.4-8.7 HD3 LYS 85 - HB3 LYS 76 poor 15 52 50 57 2.4-9.2 3.0/2618=12, 2640=9...(19) HB2 LEU 87 - HB3 LYS 76 poor 9 47 20 - 3.9-6.3 HB2 LEU 97 - HB3 LYS 93 far 0 58 0 - 5.2-10.5 HB2 LEU 66 - HB2 LYS 36 far 0 76 0 - 7.1-12.6 HB2 LEU 126 - HB3 LYS 76 far 0 42 0 - 7.3-12.3 HB3 LEU 64 - HB3 LYS 93 far 0 42 0 - 8.0-12.5 HB2 LEU 79 - HB3 LYS 76 far 0 69 0 - 8.0-10.9 HG LEU 108 - HB3 LYS 93 far 0 55 0 - 8.3-10.7 HB2 LEU 87 - HB3 LYS 93 far 0 44 0 - 9.0-12.7 HG LEU 108 - HB3 LYS 76 far 0 60 0 - 9.4-12.0 HG3 ARG 124 - HB3 LYS 76 far 0 55 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 667 from cnoeabs.peaks (1.73, 1.87, 32.16 ppm; 3.31 A): 1 out of 14 assignments used, quality = 1.00: * HD2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.9 707=88, ~719=41...(28) HB2 GLU 81 - HB3 LYS 76 poor 18 67 50 55 3.7-8.5 707=17, 11010/8801=12...(11) HG3 ARG 89 - HB3 LYS 93 far 9 62 15 - 4.2-9.1 HB3 GLU 81 - HB3 LYS 76 far 3 68 5 - 4.3-8.9 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.1-6.7 HG LEU 95 - HB3 LYS 93 far 0 35 0 - 5.4-9.0 HB2 ARG 49 - HB3 LYS 48 far 0 89 0 - 5.4-7.1 HB3 LEU 95 - HB3 LYS 93 far 0 32 0 - 6.4-8.9 HB3 LEU 95 - HB3 LYS 76 far 0 35 0 - 6.9-16.4 HG LEU 66 - HB2 LYS 36 far 0 99 0 - 7.2-13.6 HB ILE 83 - HB3 LYS 76 far 0 49 0 - 8.3-12.4 HB2 PRO 12 - HB3 LYS 93 far 0 33 0 - 8.8-25.5 HG LEU 95 - HB3 LYS 76 far 0 38 0 - 8.9-14.2 HG3 ARG 89 - HB3 LYS 76 far 0 67 0 - 9.7-13.1 Violated in 3 structures by 0.05 A. Peak 668 from cnoeabs.peaks (1.82, 1.87, 32.16 ppm; 4.11 A): 2 out of 17 assignments used, quality = 1.00: * HD3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-3.6 3.6=100 HB2 LYS 93 + HB3 LYS 93 OK 45 45 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB3 LYS 93 poor 17 57 30 - 5.0-10.1 HB3 LEU 72 - HB3 LYS 76 poor 15 61 25 - 4.1-8.6 HB3 MET 68 - HB3 LYS 93 far 0 65 0 - 5.9-10.9 HD3 LYS 34 - HB2 LYS 36 far 0 60 0 - 6.2-11.0 HD2 LYS 34 - HB2 LYS 36 far 0 60 0 - 6.3-10.3 HB3 LYS 24 - HB3 LYS 93 far 0 40 0 - 6.4-19.9 HB3 LYS 24 - HB2 LYS 36 far 0 73 0 - 7.2-16.6 HB3 LEU 126 - HB3 LYS 76 far 0 52 0 - 7.3-11.1 HB2 MET 11 - HB3 LYS 93 far 0 63 0 - 8.1-22.8 HB VAL 80 - HB3 LYS 76 far 0 69 0 - 8.6-12.1 HB2 LYS 93 - HB3 LYS 76 far 0 49 0 - 8.7-14.0 HD3 LYS 86 - HB3 LYS 76 far 0 49 0 - 8.8-13.1 HB3 MET 68 - HB3 LYS 76 far 0 69 0 - 8.8-13.8 HB2 ARG 124 - HB3 LYS 76 far 0 51 0 - 9.5-15.5 HB3 MET 68 - HB2 LYS 36 far 0 100 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 671 from cnoeabs.peaks (7.21, 1.87, 32.16 ppm; 3.54 A): 4 out of 7 assignments used, quality = 1.00: * H GLU 37 + HB2 LYS 36 OK 100 100 100 100 3.2-4.5 6218=100, 6219/1.8=60...(15) QD PHE 45 + HB3 LYS 48 OK 72 92 90 88 3.3-5.7 3.1/1020=24, ~8186=16...(18) QD TYR 27 + HB2 LYS 36 OK 69 93 75 98 2.0-7.6 ~9779=24, 2.2/10813=22...(28) H LYS 36 + HB2 LYS 36 OK 64 65 100 97 2.1-3.6 3.9=72, 3.9/6218=44...(13) QD PHE 45 - HB2 LYS 48 poor 18 90 20 - 4.4-6.5 HE3 TRP 88 - HB3 LYS 76 far 0 58 0 - 6.6-8.6 HE3 TRP 88 - HB3 LYS 93 far 0 54 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 672 from cnoeabs.peaks (7.19, 2.09, 32.16 ppm; 4.12 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.1-3.7 3.9=100 QD TYR 27 + HB3 LYS 36 OK 71 95 75 100 2.9-6.8 3.7/10971=40, ~9779=34...(41) H GLU 37 + HB3 LYS 36 OK 65 65 100 99 3.3-4.4 4.5=75, 3.9/6204=61...(17) QE TYR 115 - HB3 LYS 36 far 0 57 0 - 8.3-15.3 Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (3.87, 2.09, 32.16 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 SER 127 - HB2 PRO 129 far 0 44 0 - 8.0-8.8 HA MET 68 - HB3 LYS 36 far 0 65 0 - 9.1-16.8 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (1.87, 2.09, 32.16 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB3 LYS 36 far 14 90 15 - 3.4-13.6 HB2 LYS 24 - HB3 LYS 36 far 0 65 0 - 5.5-17.2 HB2 LYS 48 - HB2 PRO 129 far 0 75 0 - 9.2-13.4 HB3 LYS 48 - HB2 PRO 129 far 0 76 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 675 from cnoeabs.peaks (2.09, 2.09, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 36 + HB3 LYS 36 OK 100 100 - 100 HB2 PRO 129 + HB2 PRO 129 OK 66 66 - 100 Peak 676 from cnoeabs.peaks (1.41, 2.09, 32.16 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 35 + HB3 LYS 36 OK 34 99 35 97 3.4-6.7 4.3/6204=52...(25) HG2 LYS 24 - HB3 LYS 36 far 5 100 5 - 2.8-18.1 HG2 ARG 49 - HB2 PRO 129 far 0 46 0 - 6.6-10.0 HD2 LYS 114 - HB2 PRO 129 far 0 75 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (1.59, 2.09, 32.16 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 49 - HB2 PRO 129 far 0 54 0 - 5.5-9.3 HB2 LEU 66 - HB3 LYS 36 far 0 76 0 - 6.3-12.4 HG3 ARG 124 - HB2 PRO 129 far 0 61 0 - 7.5-15.6 HB2 LEU 79 - HB2 PRO 129 far 0 76 0 - 8.1-10.5 HB2 LEU 126 - HB2 PRO 129 far 0 46 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 678 from cnoeabs.peaks (1.73, 2.09, 32.16 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.6-4.2 3.6=100 HB2 ARG 49 - HB2 PRO 129 poor 14 72 20 - 4.5-10.2 HG LEU 66 - HB3 LYS 36 far 0 99 0 - 6.2-13.2 HB2 PRO 12 - HB3 LYS 36 far 0 63 0 - 8.6-27.2 Violated in 8 structures by 0.04 A. Peak 679 from cnoeabs.peaks (1.82, 2.09, 32.16 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.5-3.7 719=100, 6208/6204=50...(28) HB3 LYS 24 - HB3 LYS 36 far 0 73 0 - 5.5-17.3 HD2 LYS 34 - HB3 LYS 36 far 0 60 0 - 7.0-11.2 HD3 LYS 34 - HB3 LYS 36 far 0 60 0 - 7.5-10.8 HB VAL 80 - HB2 PRO 129 far 0 75 0 - 9.5-10.5 HB2 ARG 124 - HB2 PRO 129 far 0 56 0 - 9.8-14.4 Violated in 11 structures by 0.03 A. Peak 680 from cnoeabs.peaks (3.02, 2.09, 32.16 ppm; 6.66 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=100 HD3 ARG 35 + HB3 LYS 36 OK 88 100 90 98 2.8-8.4 5.4/10784=72...(17) HB3 ASN 128 + HB2 PRO 129 OK 38 38 100 100 5.7-6.3 ~9526=88, ~9526=87...(40) HB2 PHE 67 - HB3 LYS 36 poor 7 68 30 34 4.7-11.2 1933/10784=14...(5) HB3 ASP 65 - HB3 LYS 36 far 7 68 10 - 7.8-14.5 HB3 HIS 14 - HB3 LYS 36 far 0 73 0 - 8.7-24.3 Violated in 0 structures by 0.00 A. Peak 681 from cnoeabs.peaks (3.01, 2.09, 32.16 ppm; 6.66 A): 4 out of 7 assignments used, quality = 1.00: HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=100 * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=100 HD3 ARG 35 + HB3 LYS 36 OK 88 100 90 98 2.8-8.4 5.4/10784=72...(17) HB3 ASN 128 + HB2 PRO 129 OK 40 40 100 100 5.7-6.3 ~9526=88, ~9526=87...(40) HB2 PHE 67 - HB3 LYS 36 poor 20 65 30 - 4.7-11.2 HB3 ASP 65 - HB3 LYS 36 far 7 65 10 - 7.8-14.5 HB3 HIS 14 - HB3 LYS 36 far 0 76 0 - 8.7-24.3 Violated in 0 structures by 0.00 A. Peak 682 from cnoeabs.peaks (7.21, 2.09, 32.16 ppm; 3.73 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 37 + HB3 LYS 36 OK 100 100 100 100 3.3-4.4 6219=82, 6218/1.8=82...(17) H LYS 36 + HB3 LYS 36 OK 65 65 100 99 2.1-3.7 3.9=85, 6203/1.8=46...(14) QD TYR 27 + HB3 LYS 36 OK 56 93 60 99 2.9-6.8 3.7/10971=32, ~9779=27...(40) QD PHE 45 - HB2 PRO 129 far 0 74 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (7.19, 1.41, 25.32 ppm; 4.90 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.7-4.6 4.6=100 QD TYR 27 + HG2 LYS 36 OK 80 95 85 100 2.1-6.9 ~9779=63, 2.2/10777=59...(36) H GLU 37 + HG2 LYS 36 OK 65 65 100 100 3.6-4.8 6221/1.8=48, 6218/3.0=47...(29) QE TYR 115 - HG2 LYS 36 far 0 57 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (3.87, 1.41, 25.32 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 Violated in 15 structures by 0.06 A. Peak 685 from cnoeabs.peaks (1.87, 1.41, 25.32 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 28 - HG2 LYS 36 far 9 90 10 - 2.6-14.2 HB2 LYS 24 - HG2 LYS 36 far 0 65 0 - 6.1-17.6 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.09, 1.41, 25.32 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 26 - HG2 LYS 36 far 0 87 0 - 5.8-12.2 HB3 GLN 25 - HG2 LYS 36 far 0 100 0 - 6.4-15.9 HG2 PRO 33 - HG2 LYS 36 far 0 98 0 - 6.8-11.1 HG3 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 687 from cnoeabs.peaks (1.41, 1.41, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 36 + HG2 LYS 36 OK 100 100 - 100 Peak 688 from cnoeabs.peaks (1.59, 1.41, 25.32 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 66 - HG2 LYS 36 far 0 76 0 - 8.6-13.8 Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (1.73, 1.41, 25.32 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 PRO 12 - HG2 LYS 36 far 0 63 0 - 7.7-29.4 HG LEU 66 - HG2 LYS 36 far 0 99 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 690 from cnoeabs.peaks (1.82, 1.41, 25.32 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 24 - HG2 LYS 36 far 4 73 5 - 5.3-18.0 HD2 LYS 34 - HG2 LYS 36 far 0 60 0 - 6.1-11.4 HD3 LYS 34 - HG2 LYS 36 far 0 60 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 691 from cnoeabs.peaks (3.02, 1.41, 25.32 ppm; 4.22 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=100 HD3 ARG 35 + HG2 LYS 36 OK 23 100 40 58 3.6-9.3 3.0/613=14, 6210/4.6=10...(11) HB2 PHE 67 - HG2 LYS 36 far 0 68 0 - 6.2-11.9 HB3 HIS 14 - HG2 LYS 36 far 0 73 0 - 9.2-26.0 HB3 ASP 65 - HG2 LYS 36 far 0 68 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 692 from cnoeabs.peaks (3.01, 1.41, 25.32 ppm; 4.22 A): 3 out of 6 assignments used, quality = 1.00: HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=100 * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=100 HD3 ARG 35 + HG2 LYS 36 OK 23 100 40 58 3.6-9.3 3.0/613=14, 6210/4.6=10...(11) HB2 PHE 67 - HG2 LYS 36 far 0 65 0 - 6.2-11.9 HB3 HIS 14 - HG2 LYS 36 far 0 76 0 - 9.2-26.0 HB3 ASP 65 - HG2 LYS 36 far 0 65 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (7.21, 1.41, 25.32 ppm; 4.31 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HG2 LYS 36 OK 100 100 100 100 3.6-4.8 6218/3.0=78, 6221/1.8=76...(28) H LYS 36 + HG2 LYS 36 OK 65 65 100 100 1.7-4.6 4.6=82, 6206/1.8=46...(23) QD TYR 27 + HG2 LYS 36 OK 56 93 60 99 2.1-6.9 ~9779=50, 2.2/10777=43...(35) Violated in 0 structures by 0.00 A. Peak 694 from cnoeabs.peaks (7.19, 1.59, 25.32 ppm; 5.26 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.6-4.3 4.6=100 QD TYR 27 + HG3 LYS 36 OK 90 95 95 100 3.4-7.0 2.2/9779=92...(31) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 2.2-4.5 3.9/6206=80, 4.4/9800=56...(25) Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (3.87, 1.59, 25.32 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 3.1-4.2 3.8=100 Violated in 1 structures by 0.00 A. Peak 696 from cnoeabs.peaks (1.87, 1.59, 25.32 ppm; 3.45 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.3-3.0 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.4-3.0 2.9=100 HB3 GLU 28 - HG3 LYS 36 far 9 90 10 - 3.8-14.3 HB2 LYS 24 - HG3 LYS 36 far 0 65 0 - 6.8-17.2 Violated in 0 structures by 0.00 A. Peak 697 from cnoeabs.peaks (2.09, 1.59, 25.32 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 49 - HG3 LYS 48 far 4 75 5 - 2.9-9.0 HB2 LEU 26 - HG3 LYS 36 far 0 87 0 - 5.7-11.8 HG2 PRO 33 - HG3 LYS 36 far 0 98 0 - 5.8-10.5 HG2 PRO 118 - HG3 LYS 48 far 0 95 0 - 5.8-14.0 HG3 PRO 33 - HG3 LYS 36 far 0 100 0 - 6.3-10.1 HB3 GLN 25 - HG3 LYS 36 far 0 100 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (1.41, 1.59, 25.32 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 36 far 10 99 10 - 2.6-7.8 HG2 LYS 24 - HG3 LYS 36 far 5 100 5 - 4.0-18.0 HG2 ARG 49 - HG3 LYS 48 far 3 63 5 - 2.7-6.5 Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (1.59, 1.59, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HG3 LYS 36 OK 100 100 - 100 HG3 LYS 48 + HG3 LYS 48 OK 93 93 - 100 Peak 700 from cnoeabs.peaks (1.73, 1.59, 25.32 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 49 - HG3 LYS 48 far 5 92 5 - 4.5-8.3 HG LEU 66 - HG3 LYS 36 far 0 99 0 - 8.4-14.4 HB2 PRO 12 - HG3 LYS 36 far 0 63 0 - 8.7-29.5 Violated in 0 structures by 0.00 A. Peak 701 from cnoeabs.peaks (1.82, 1.59, 25.32 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 60 0 - 6.1-10.1 HB3 LYS 24 - HG3 LYS 36 far 0 73 0 - 6.3-17.6 HD3 LYS 34 - HG3 LYS 36 far 0 60 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 702 from cnoeabs.peaks (3.02, 1.59, 25.32 ppm; 4.73 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=100 HD3 ARG 35 + HG3 LYS 36 OK 28 100 40 69 2.0-9.3 6210/6206=15, ~613=12...(13) HB2 PHE 67 - HG3 LYS 36 far 7 68 10 - 5.8-11.1 HB3 ASP 65 - HG3 LYS 36 far 0 68 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 703 from cnoeabs.peaks (3.01, 1.59, 25.32 ppm; 4.74 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=100 HD3 ARG 35 + HG3 LYS 36 OK 28 100 40 69 2.0-9.3 6210/6206=15, ~613=13...(13) HB2 PHE 67 - HG3 LYS 36 far 7 65 10 - 5.8-11.1 HB3 ASP 65 - HG3 LYS 36 far 0 65 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 704 from cnoeabs.peaks (7.21, 1.59, 25.32 ppm; 4.37 A): 4 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 2.2-4.5 6221=100, 6218/3.0=79...(25) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 1.6-4.3 4.6=86, 3.9/6221=52...(19) QD TYR 27 + HG3 LYS 36 OK 65 93 70 100 3.4-7.0 2.2/9779=72, ~10777=36...(31) QD PHE 45 + HG3 LYS 48 OK 28 94 30 98 3.2-7.1 3.1/10671=44, ~8186=35...(23) Violated in 0 structures by 0.00 A. Peak 705 from cnoeabs.peaks (7.19, 1.73, 28.90 ppm; 5.01 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.9-4.7 6207=100, 6208/1.8=100...(22) QD TYR 27 + HD2 LYS 36 OK 71 95 75 100 4.5-7.7 ~9779=52, ~11490=51...(21) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 2.0-4.9 3.6/653=76, 3.9/6207=74...(17) HE3 TRP 88 - HB3 GLU 81 far 0 87 0 - 8.2-11.8 HE3 TRP 88 - HB2 GLU 81 far 0 85 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 706 from cnoeabs.peaks (3.87, 1.73, 28.90 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 4.0-5.1 5.3=100 HB2 SER 127 - HB2 GLU 81 lone 7 57 100 12 5.5-7.7 10265/8784=10 HB2 SER 127 - HB3 GLU 81 lone 6 60 95 10 5.6-8.3 10265/8784=8 HA LEU 72 - HB2 GLU 81 far 0 71 0 - 8.8-11.1 HA LEU 72 - HB3 GLU 81 far 0 74 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 707 from cnoeabs.peaks (1.87, 1.73, 28.90 ppm; 2.94 A): 1 out of 7 assignments used, quality = 0.99: * HB2 LYS 36 + HD2 LYS 36 OK 99 100 100 99 2.5-3.9 667=59, ~719=32...(28) HB3 LYS 76 - HB2 GLU 81 poor 14 80 40 42 3.7-8.5 667=11, 8801/11010=9...(10) HB3 LYS 76 - HB3 GLU 81 far 4 83 5 - 4.3-8.9 HB3 GLU 28 - HD2 LYS 36 far 0 90 0 - 4.5-14.8 HB3 LYS 85 - HB3 GLU 81 far 0 89 0 - 4.5-7.7 HB3 LYS 85 - HB2 GLU 81 far 0 86 0 - 5.3-7.4 HB2 LYS 24 - HD2 LYS 36 far 0 65 0 - 8.8-16.9 Violated in 8 structures by 0.12 A. Peak 708 from cnoeabs.peaks (2.09, 1.73, 28.90 ppm; 3.74 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.6-4.2 3.6=100 HB2 LEU 26 - HD2 LYS 36 far 4 87 5 - 5.2-12.5 HB VAL 73 - HB2 GLU 81 far 0 52 0 - 5.4-8.6 HB VAL 73 - HB3 GLU 81 far 0 55 0 - 5.7-9.8 HG2 PRO 33 - HD2 LYS 36 far 0 98 0 - 5.7-9.2 HG3 PRO 33 - HD2 LYS 36 far 0 100 0 - 5.8-8.9 HB3 GLN 25 - HD2 LYS 36 far 0 100 0 - 7.5-15.3 HB2 GLU 131 - HB2 GLU 81 far 0 91 0 - 7.7-10.7 HB2 GLU 131 - HB3 GLU 81 far 0 94 0 - 7.9-11.8 Violated in 10 structures by 0.08 A. Peak 709 from cnoeabs.peaks (1.41, 1.73, 28.90 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 35 + HD2 LYS 36 OK 34 99 45 76 3.9-8.2 4.3/6207=30, 720/1.8=23...(16) HG2 LYS 24 - HD2 LYS 36 far 0 100 0 - 5.9-17.7 HG12 ILE 91 - HB3 GLU 81 far 0 85 0 - 7.3-10.9 HG12 ILE 91 - HB2 GLU 81 far 0 82 0 - 7.4-10.0 HG2 LYS 86 - HB3 GLU 81 far 0 72 0 - 8.9-11.2 HG2 LYS 86 - HB2 GLU 81 far 0 69 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 710 from cnoeabs.peaks (1.59, 1.73, 28.90 ppm; 2.92 A): 3 out of 13 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=98, 3.0/707=40...(19) HD2 LYS 85 + HB3 GLU 81 OK 34 57 70 85 1.7-6.8 ~10042=11, ~10043=10...(32) HD2 LYS 85 + HB2 GLU 81 OK 26 55 55 88 3.3-6.7 ~10042=11, ~10043=10...(41) HD3 LYS 85 - HB3 GLU 81 poor 19 76 25 - 3.2-7.3 HD3 LYS 85 - HB2 GLU 81 far 4 73 5 - 4.2-8.0 HB2 LEU 87 - HB3 GLU 81 far 0 69 0 - 5.0-9.5 HB2 LEU 126 - HB2 GLU 81 far 0 60 0 - 5.1-8.9 HB2 LEU 126 - HB3 GLU 81 far 0 62 0 - 5.5-10.2 HB2 LEU 79 - HB2 GLU 81 far 0 92 0 - 6.0-7.1 HB2 LEU 79 - HB3 GLU 81 far 0 94 0 - 6.5-8.5 HB2 LEU 87 - HB2 GLU 81 far 0 67 0 - 6.6-8.8 HB2 LEU 66 - HD2 LYS 36 far 0 76 0 - 9.1-14.0 HG3 ARG 124 - HB2 GLU 81 far 0 77 0 - 9.6-13.7 Violated in 2 structures by 0.00 A. Peak 711 from cnoeabs.peaks (1.73, 1.73, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HD2 LYS 36 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 90 90 - 100 Peak 712 from cnoeabs.peaks (1.82, 1.73, 28.90 ppm; 2.50 A): 1 out of 14 assignments used, quality = 1.00: * HD3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 34 - HD2 LYS 36 far 0 60 0 - 4.0-10.4 HB VAL 80 - HB2 GLU 81 far 0 91 0 - 4.2-5.8 HB VAL 80 - HB3 GLU 81 far 0 94 0 - 4.4-6.0 HB3 LEU 126 - HB2 GLU 81 far 0 73 0 - 5.0-8.1 HB3 LEU 126 - HB3 GLU 81 far 0 76 0 - 5.3-9.7 HD3 LYS 34 - HD2 LYS 36 far 0 60 0 - 5.3-10.8 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 7.9-12.2 HB3 LYS 24 - HD2 LYS 36 far 0 73 0 - 8.2-16.9 HB2 ARG 124 - HB2 GLU 81 far 0 71 0 - 8.3-14.4 HB3 LEU 72 - HB3 GLU 81 far 0 86 0 - 8.5-13.2 HD3 LYS 86 - HB2 GLU 81 far 0 69 0 - 8.5-11.7 HB2 ARG 124 - HB3 GLU 81 far 0 74 0 - 9.1-15.7 HB3 LEU 72 - HB2 GLU 81 far 0 83 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 713 from cnoeabs.peaks (3.02, 1.73, 28.90 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 3.4-8.6 HB2 PHE 67 - HD2 LYS 36 far 0 68 0 - 7.2-11.5 HB3 ASP 65 - HD2 LYS 36 far 0 68 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 714 from cnoeabs.peaks (3.01, 1.73, 28.90 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 3.4-8.6 HB2 PHE 67 - HD2 LYS 36 far 0 65 0 - 7.2-11.5 HB3 ASP 65 - HD2 LYS 36 far 0 65 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (7.21, 1.73, 28.90 ppm; 4.45 A): 3 out of 5 assignments used, quality = 1.00: * H GLU 37 + HD2 LYS 36 OK 100 100 100 100 2.0-4.9 6222=100, 6223/1.8=89...(17) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 1.9-4.7 2.8/653=73, 3.9/707=64...(22) QD TYR 27 + HD2 LYS 36 OK 42 93 45 99 4.5-7.7 ~9779=40, ~11490=40...(21) HE3 TRP 88 - HB3 GLU 81 far 0 83 0 - 8.2-11.8 HE3 TRP 88 - HB2 GLU 81 far 0 80 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (7.19, 1.82, 28.90 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.4-3.9 6208=100, 6207/1.8=100...(25) QD TYR 27 + HD3 LYS 36 OK 85 95 90 100 3.5-7.1 2.2/11490=75, ~9779=59...(21) H GLU 37 + HD3 LYS 36 OK 65 65 100 100 1.6-3.9 3.9/6208=84, 3.6/654=82...(27) Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (3.87, 1.82, 28.90 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.6-4.4 654=100, 653/1.8=89...(30) Violated in 0 structures by 0.00 A. Peak 718 from cnoeabs.peaks (1.87, 1.82, 28.90 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.6 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 5 90 5 - 5.2-14.1 HB2 LYS 24 - HD3 LYS 36 far 0 65 0 - 8.3-15.8 Violated in 0 structures by 0.00 A. Peak 719 from cnoeabs.peaks (2.09, 1.82, 28.90 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.5-3.7 679=95, 6204/6208=49...(28) HB2 LEU 26 - HD3 LYS 36 far 0 87 0 - 5.1-12.2 HG2 PRO 33 - HD3 LYS 36 far 0 98 0 - 5.6-8.4 HG3 PRO 33 - HD3 LYS 36 far 0 100 0 - 6.1-8.4 HB3 GLN 25 - HD3 LYS 36 far 0 100 0 - 6.4-14.4 Violated in 15 structures by 0.07 A. Peak 720 from cnoeabs.peaks (1.41, 1.82, 28.90 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 ARG 35 + HD3 LYS 36 OK 66 99 75 89 2.8-7.2 4.3/6208=43, 709/1.8=22...(23) HG2 LYS 24 - HD3 LYS 36 far 0 100 0 - 5.5-16.8 Violated in 0 structures by 0.00 A. Peak 721 from cnoeabs.peaks (1.59, 1.82, 28.90 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 66 - HD3 LYS 36 far 0 76 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 722 from cnoeabs.peaks (1.73, 1.82, 28.90 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 66 - HD3 LYS 36 far 0 99 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 723 from cnoeabs.peaks (1.82, 1.82, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 36 + HD3 LYS 36 OK 100 100 - 100 Peak 724 from cnoeabs.peaks (3.02, 1.82, 28.90 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 ARG 35 - HD3 LYS 36 poor 16 100 30 55 2.5-8.3 3.8/720=19, 6210/6208=10...(13) HB2 PHE 67 - HD3 LYS 36 far 0 68 0 - 6.0-10.3 HB3 ASP 65 - HD3 LYS 36 far 0 68 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 725 from cnoeabs.peaks (3.01, 1.82, 28.90 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 35 - HD3 LYS 36 poor 16 100 30 55 2.5-8.3 3.8/720=19, 6210/6208=9...(13) HB2 PHE 67 - HD3 LYS 36 far 0 65 0 - 6.0-10.3 HB3 ASP 65 - HD3 LYS 36 far 0 65 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 726 from cnoeabs.peaks (7.21, 1.82, 28.90 ppm; 4.64 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + HD3 LYS 36 OK 100 100 100 100 1.6-3.9 6223=100, 6222/1.8=88...(27) QD TYR 27 + HD3 LYS 36 OK 79 93 85 100 3.5-7.1 2.2/11490=56, ~9779=44...(21) H LYS 36 + HD3 LYS 36 OK 65 65 100 100 1.4-3.9 2.8/654=76, 3.9/719=69...(22) Violated in 0 structures by 0.00 A. Peak 727 from cnoeabs.peaks (7.19, 3.02, 42.54 ppm; 6.80 A): 6 out of 6 assignments used, quality = 1.00: * H LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.3-5.6 6.7=100 H LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.9-5.7 6.7=100 QD TYR 27 + HE2 LYS 36 OK 94 95 100 100 3.2-7.6 ~11490=72, 10794/3.9=71...(15) QD TYR 27 + HE3 LYS 36 OK 94 94 100 100 4.8-7.7 ~11490=72, 10794/3.9=71...(15) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 2.0-4.9 6223/3.0=52, 6222/3.0=52...(25) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 2.2-4.4 6223/3.0=52, 6222/3.0=52...(25) Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (3.87, 3.02, 42.54 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.5-6.1 653/3.0=82, 654/3.0=81...(33) HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.1-6.3 653/3.0=82, 654/3.0=81...(32) Violated in 7 structures by 0.05 A. Peak 730 from cnoeabs.peaks (2.09, 3.02, 42.54 ppm; 5.91 A): 6 out of 10 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=100 HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=100 HG3 PRO 33 + HE3 LYS 36 OK 89 100 95 94 4.3-8.3 3.8/10615=45...(18) HG2 PRO 33 + HE3 LYS 36 OK 88 98 95 94 4.2-7.9 3.8/10615=45...(18) HG2 PRO 33 + HE2 LYS 36 OK 64 98 70 93 4.7-9.0 3.8/10615=42...(18) HG3 PRO 33 + HE2 LYS 36 OK 56 100 60 93 4.4-8.7 3.8/10615=42...(18) HB2 LEU 26 - HE3 LYS 36 lone 3 87 30 10 6.7-12.8 594/742=2, 6184/11671=2 HB2 LEU 26 - HE2 LYS 36 lone 2 87 25 9 5.8-13.8 6184/11671=2, 594/731=2...(6) HB3 GLN 25 - HE3 LYS 36 far 0 100 0 - 8.5-14.7 HB3 GLN 25 - HE2 LYS 36 far 0 100 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 731 from cnoeabs.peaks (1.41, 3.02, 42.54 ppm; 3.72 A): 4 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=87, 1.8/732=36...(25) HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=87, 1.8/743=36...(25) HB2 ARG 35 + HE3 LYS 36 OK 27 99 40 69 2.9-8.3 720/3.0=22, 709/3.0=16...(15) HB2 ARG 35 + HE2 LYS 36 OK 20 99 30 68 2.2-8.4 720/3.0=22, 709/3.0=16...(15) HG2 LYS 24 - HE2 LYS 36 far 5 100 5 - 5.1-18.7 HG2 LYS 24 - HE3 LYS 36 far 0 100 0 - 6.6-17.6 Violated in 0 structures by 0.00 A. Peak 732 from cnoeabs.peaks (1.59, 3.02, 42.54 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=93, 710/3.0=45...(23) HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=93, 710/3.0=45...(22) Violated in 0 structures by 0.00 A. Peak 733 from cnoeabs.peaks (1.73, 3.02, 42.54 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 12 - HE2 LYS 36 far 0 63 0 - 8.3-31.6 Violated in 0 structures by 0.00 A. Peak 734 from cnoeabs.peaks (1.82, 3.02, 42.54 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 3 60 5 - 2.7-9.3 HD2 LYS 34 - HE2 LYS 36 far 3 60 5 - 4.3-9.9 HD3 LYS 34 - HE3 LYS 36 far 3 60 5 - 4.4-9.8 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 6.0-10.1 HB3 LYS 24 - HE2 LYS 36 far 0 73 0 - 6.6-18.3 HB3 LYS 24 - HE3 LYS 36 far 0 73 0 - 8.3-17.4 Violated in 0 structures by 0.00 A. Peak 735 from cnoeabs.peaks (3.02, 3.02, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Peak 736 from cnoeabs.peaks (3.01, 3.02, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Reference assignment not found: HE3 LYS 36 - HE2 LYS 36 Peak 737 from cnoeabs.peaks (7.21, 3.02, 42.54 ppm; 5.40 A): 6 out of 6 assignments used, quality = 1.00: * H GLU 37 + HE2 LYS 36 OK 100 100 100 100 2.0-4.9 6223/3.0=91, 6222/3.0=88...(26) H GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.2-4.4 6223/3.0=91, 6222/3.0=88...(25) QD TYR 27 + HE2 LYS 36 OK 78 93 85 99 3.2-7.6 2.2/11162=55, ~11490=48...(13) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 2.3-5.6 ~653=54, ~654=53...(26) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 2.9-5.7 ~653=54, ~654=53...(26) QD TYR 27 + HE3 LYS 36 OK 50 93 55 98 4.8-7.7 ~11490=48, ~11162=42...(14) Violated in 0 structures by 0.00 A. Peak 738 from cnoeabs.peaks (7.19, 3.01, 42.54 ppm; 6.80 A): 6 out of 6 assignments used, quality = 1.00: * H LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.9-5.7 6.7=100 H LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.3-5.6 6.7=100 QD TYR 27 + HE3 LYS 36 OK 94 95 100 100 4.8-7.7 ~11490=72, 10794/3.9=71...(15) QD TYR 27 + HE2 LYS 36 OK 94 94 100 100 3.2-7.6 ~11490=72, 10794/3.9=71...(15) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 2.2-4.4 6223/3.0=52, 6222/3.0=52...(25) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 2.0-4.9 6223/3.0=52, 6222/3.0=52...(25) Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (3.87, 3.01, 42.54 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.1-6.3 653/3.0=82, 654/3.0=81...(32) HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.5-6.1 653/3.0=82, 654/3.0=81...(33) Violated in 7 structures by 0.05 A. Peak 741 from cnoeabs.peaks (2.09, 3.01, 42.54 ppm; 5.91 A): 6 out of 10 assignments used, quality = 1.00: * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=100 HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=100 HG3 PRO 33 + HE3 LYS 36 OK 89 100 95 94 4.3-8.3 3.8/10615=45...(18) HG2 PRO 33 + HE3 LYS 36 OK 88 98 95 94 4.2-7.9 3.8/10615=45...(18) HG2 PRO 33 + HE2 LYS 36 OK 64 98 70 93 4.7-9.0 3.8/10615=42...(18) HG3 PRO 33 + HE2 LYS 36 OK 56 100 60 93 4.4-8.7 3.8/10615=42...(18) HB2 LEU 26 - HE3 LYS 36 lone 3 87 30 10 6.7-12.8 594/742=2, 6184/11671=2 HB2 LEU 26 - HE2 LYS 36 lone 2 87 25 9 5.8-13.8 6184/11671=2, 594/731=2...(5) HB3 GLN 25 - HE3 LYS 36 far 0 100 0 - 8.5-14.7 HB3 GLN 25 - HE2 LYS 36 far 0 100 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 742 from cnoeabs.peaks (1.41, 3.01, 42.54 ppm; 3.72 A): 4 out of 6 assignments used, quality = 1.00: HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=87, 1.8/732=36...(25) * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=87, 1.8/743=36...(25) HB2 ARG 35 + HE3 LYS 36 OK 27 99 40 69 2.9-8.3 720/3.0=22, 709/3.0=16...(15) HB2 ARG 35 + HE2 LYS 36 OK 20 99 30 68 2.2-8.4 720/3.0=22, 709/3.0=16...(15) HG2 LYS 24 - HE2 LYS 36 far 5 100 5 - 5.1-18.7 HG2 LYS 24 - HE3 LYS 36 far 0 100 0 - 6.6-17.6 Violated in 0 structures by 0.00 A. Peak 743 from cnoeabs.peaks (1.59, 3.01, 42.54 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=93, 710/3.0=45...(22) HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=93, 710/3.0=45...(23) Violated in 0 structures by 0.00 A. Peak 744 from cnoeabs.peaks (1.73, 3.01, 42.54 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 12 - HE2 LYS 36 far 0 63 0 - 8.3-31.6 Violated in 0 structures by 0.00 A. Peak 745 from cnoeabs.peaks (1.82, 3.01, 42.54 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 3 60 5 - 2.7-9.3 HD3 LYS 34 - HE3 LYS 36 far 3 60 5 - 4.4-9.8 HD2 LYS 34 - HE2 LYS 36 far 3 60 5 - 4.3-9.9 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 6.0-10.1 HB3 LYS 24 - HE2 LYS 36 far 0 73 0 - 6.6-18.3 HB3 LYS 24 - HE3 LYS 36 far 0 73 0 - 8.3-17.4 Violated in 0 structures by 0.00 A. Peak 746 from cnoeabs.peaks (3.02, 3.01, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Reference assignment not found: HE2 LYS 36 - HE3 LYS 36 Peak 747 from cnoeabs.peaks (3.01, 3.01, 42.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Peak 748 from cnoeabs.peaks (7.21, 3.01, 42.54 ppm; 5.40 A): 6 out of 6 assignments used, quality = 1.00: * H GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.2-4.4 6223/3.0=91, 6222/3.0=88...(25) H GLU 37 + HE2 LYS 36 OK 100 100 100 100 2.0-4.9 6223/3.0=91, 6222/3.0=88...(26) QD TYR 27 + HE2 LYS 36 OK 78 93 85 98 3.2-7.6 2.2/11162=55, ~11490=48...(13) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 2.9-5.7 ~653=54, ~654=53...(26) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 2.3-5.6 ~653=54, ~654=53...(26) QD TYR 27 + HE3 LYS 36 OK 50 93 55 98 4.8-7.7 ~11490=48, ~11162=42...(14) Violated in 0 structures by 0.00 A. Peak 749 from cnoeabs.peaks (7.21, 4.02, 58.63 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 37 + HA GLU 37 OK 100 100 100 100 2.8-2.9 2.8=100 H LYS 36 - HA GLU 37 far 7 65 10 - 4.8-5.4 QD TYR 27 - HA GLU 37 far 5 93 5 - 4.0-9.7 QD PHE 45 - HA GLU 37 far 0 99 0 - 9.1-13.4 HE3 TRP 88 - HA GLU 81 far 0 80 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (4.02, 4.02, 58.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 HA GLU 81 + HA GLU 81 OK 92 92 - 100 Peak 751 from cnoeabs.peaks (2.01, 4.02, 58.63 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 PRO 33 - HA GLU 37 far 0 65 0 - 6.2-10.9 HB3 LYS 34 - HA GLU 37 far 0 85 0 - 6.4-8.0 QE MET 113 - HA GLU 81 far 0 69 0 - 7.6-10.8 HG3 GLU 122 - HA GLU 37 far 0 98 0 - 7.6-20.4 Violated in 0 structures by 0.00 A. Peak 752 from cnoeabs.peaks (2.01, 4.02, 58.63 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 34 - HA GLU 37 far 0 78 0 - 6.4-8.0 QE MET 113 - HA GLU 81 far 0 75 0 - 7.6-10.8 HG3 GLU 122 - HA GLU 37 far 0 99 0 - 7.6-20.4 Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (2.23, 4.02, 58.63 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.1-4.1 774=100, 1.8/781=65...(13) HB2 GLU 28 - HA GLU 37 far 0 90 0 - 8.3-17.3 HG2 GLU 28 - HA GLU 37 far 0 95 0 - 9.3-16.7 HG2 MET 113 - HA GLU 81 far 0 73 0 - 10.0-13.4 Violated in 9 structures by 0.14 A. Peak 754 from cnoeabs.peaks (2.38, 4.02, 58.63 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.1-3.8 781=100, 1.8/774=82...(13) HG3 GLN 25 - HA GLU 37 far 0 87 0 - 8.2-15.4 HG2 GLN 25 - HA GLU 37 far 0 100 0 - 8.8-16.8 Violated in 6 structures by 0.05 A. Peak 755 from cnoeabs.peaks (7.87, 4.02, 58.63 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA GLU 37 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 83 + HA GLU 81 OK 54 55 100 98 4.0-4.9 3.2/6919=60, 3.4/2437=50...(16) HD22 ASN 139 - HA GLU 81 far 0 64 0 - 6.8-13.8 H ALA 135 - HA GLU 81 far 0 71 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 756 from cnoeabs.peaks (8.57, 4.02, 58.63 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA GLU 37 OK 97 100 100 97 3.6-4.5 3.3/757=44, 6273=42...(16) H LYS 85 + HA GLU 81 OK 84 85 100 99 3.8-4.6 3.1/6919=61, 6948=44...(13) Violated in 1 structures by 0.00 A. Peak 757 from cnoeabs.peaks (2.83, 4.02, 58.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.98: * HB2 ASP 40 + HA GLU 37 OK 98 100 100 98 2.4-4.3 877=57, 1.8/883=56...(13) HB3 ASP 41 - HA GLU 37 poor 14 63 40 55 4.3-7.7 3.8/6289=42, 903/4.9=9...(6) HB3 ASN 139 - HA GLU 81 far 0 64 0 - 8.8-16.3 HB2 ASN 139 - HA GLU 81 far 0 91 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 758 from cnoeabs.peaks (2.75, 4.02, 58.63 ppm; 3.98 A): 3 out of 10 assignments used, quality = 0.98: * HB3 ASP 40 + HA GLU 37 OK 95 100 100 95 2.6-4.1 883=45, 1.8/877=40...(11) HB3 ASN 84 + HA GLU 81 OK 54 55 100 98 2.5-5.1 1.8/2553=70, 4.0/6919=49...(11) HB2 ASP 41 + HA GLU 37 OK 32 87 75 49 2.7-6.6 3.8/6289=35, 796/4.9=7...(6) HE3 LYS 76 - HA GLU 81 poor 6 89 30 24 4.2-10.4 8803/8820=13, ~8777=6...(5) HE2 LYS 76 - HA GLU 81 far 5 91 5 - 5.1-10.9 HB2 PHE 38 - HA GLU 37 far 0 71 0 - 5.5-6.6 HB3 PHE 43 - HA GLU 37 far 0 99 0 - 8.5-11.8 HB3 TYR 119 - HA GLU 37 far 0 63 0 - 9.1-14.7 HG3 MET 113 - HA GLU 81 far 0 91 0 - 9.4-12.7 HB3 GLU 120 - HA GLU 81 far 0 52 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 759 from cnoeabs.peaks (7.21, 2.01, 30.23 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.1-3.6 4.0=75, 6230/3.0=59...(18) H GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.5-3.6 4.0=75, 6230/3.0=59...(15) H LYS 36 + HB2 GLU 37 OK 44 65 85 79 4.3-6.0 11711=37, 3.9/6228=25...(12) H LYS 36 - HB3 GLU 37 far 10 64 15 - 4.6-6.3 QD TYR 27 - HB3 GLU 37 far 0 92 0 - 6.3-9.9 QD TYR 27 - HB2 GLU 37 far 0 93 0 - 6.4-10.4 QD PHE 45 - HB3 GLU 37 far 0 99 0 - 8.9-14.5 QD PHE 45 - HB2 GLU 37 far 0 99 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (4.02, 2.01, 30.23 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HA LYS 123 - HB3 GLU 37 far 0 100 0 - 6.4-18.7 HA LYS 123 - HB2 GLU 37 far 0 100 0 - 6.7-18.9 HA GLU 122 - HB3 GLU 37 far 0 77 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Peak 762 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Reference assignment not found: HB3 GLU 37 - HB2 GLU 37 Peak 763 from cnoeabs.peaks (2.23, 2.01, 30.23 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 - HB2 GLU 37 far 0 95 0 - 9.3-16.8 HB2 GLU 28 - HB2 GLU 37 far 0 90 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 764 from cnoeabs.peaks (2.38, 2.01, 30.23 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 25 - HB2 GLU 37 far 0 87 0 - 7.9-14.9 HG2 GLN 25 - HB2 GLU 37 far 0 100 0 - 8.9-14.7 HG3 GLN 25 - HB3 GLU 37 far 0 86 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 765 from cnoeabs.peaks (7.87, 2.01, 30.23 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB2 GLU 37 OK 99 100 100 99 2.1-3.8 4.6=74, 779/3.0=60...(10) H PHE 38 + HB3 GLU 37 OK 99 100 100 99 2.4-4.0 4.6=74, 779/3.0=60...(9) Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (7.21, 2.01, 30.23 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.5-3.6 4.0=75, 6230/3.0=59...(15) H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.1-3.6 4.0=75, 6230/3.0=59...(18) H LYS 36 + HB2 GLU 37 OK 43 64 85 79 4.3-6.0 11711=39, 3.9/6228=25...(12) H LYS 36 - HB3 GLU 37 far 10 65 15 - 4.6-6.3 QD TYR 27 - HB3 GLU 37 far 0 93 0 - 6.3-9.9 QD TYR 27 - HB2 GLU 37 far 0 92 0 - 6.4-10.4 QD PHE 45 - HB3 GLU 37 far 0 99 0 - 8.9-14.5 QD PHE 45 - HB2 GLU 37 far 0 99 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 767 from cnoeabs.peaks (4.02, 2.01, 30.23 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 123 - HB3 GLU 37 far 0 100 0 - 6.4-18.7 HA LYS 123 - HB2 GLU 37 far 0 100 0 - 6.7-18.9 HA GLU 122 - HB3 GLU 37 far 0 78 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 768 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Reference assignment not found: HB2 GLU 37 - HB3 GLU 37 Peak 769 from cnoeabs.peaks (2.01, 2.01, 30.23 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Peak 770 from cnoeabs.peaks (2.23, 2.01, 30.23 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 - HB2 GLU 37 far 0 94 0 - 9.3-16.8 HB2 GLU 28 - HB2 GLU 37 far 0 89 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 771 from cnoeabs.peaks (2.38, 2.01, 30.23 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 25 - HB2 GLU 37 far 0 86 0 - 7.9-14.9 HG2 GLN 25 - HB2 GLU 37 far 0 99 0 - 8.9-14.7 HG3 GLN 25 - HB3 GLU 37 far 0 87 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 772 from cnoeabs.peaks (7.87, 2.01, 30.23 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: H PHE 38 + HB2 GLU 37 OK 99 100 100 99 2.1-3.8 4.6=74, 779/3.0=60...(10) * H PHE 38 + HB3 GLU 37 OK 99 100 100 99 2.4-4.0 4.6=74, 779/3.0=60...(9) Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (7.21, 2.23, 36.00 ppm; 3.55 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.1-4.1 6229=97, 6230/1.8=77...(16) QD TYR 27 + HG2 GLU 28 OK 31 73 55 78 3.2-7.6 ~8049=30, 2.6/8050=24...(9) H LYS 36 + HG2 GLU 37 OK 28 65 50 85 3.6-6.6 3.9/6229=42...(10) HE3 TRP 17 - HG2 GLU 28 far 4 84 5 - 5.0-22.6 H LYS 36 - HG2 GLU 28 far 0 48 0 - 5.5-12.0 QD TYR 27 - HG2 GLU 37 far 0 93 0 - 5.7-9.0 H GLU 37 - HG2 GLU 28 far 0 84 0 - 8.0-14.0 QD PHE 45 - HG2 GLU 37 far 0 99 0 - 9.3-16.2 Violated in 2 structures by 0.02 A. Peak 774 from cnoeabs.peaks (4.02, 2.23, 36.00 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.1-4.1 753=90, 781/1.8=60...(14) HA GLN 25 - HG2 GLU 28 far 9 59 15 - 3.4-8.3 HA VAL 63 - HG2 GLU 28 far 4 83 5 - 4.0-14.1 HA LYS 123 - HG2 GLU 37 far 0 100 0 - 6.6-20.9 HA GLU 37 - HG2 GLU 28 far 0 84 0 - 9.3-16.7 Violated in 11 structures by 0.20 A. Peak 775 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.2-3.0 3.0=91, 3.0/774=41...(11) HB3 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.2-3.0 3.0=91, 3.0/774=41...(10) HB3 LYS 34 - HG2 GLU 37 far 13 85 15 - 3.8-7.6 HB VAL 63 - HG2 GLU 28 far 9 57 15 - 3.4-13.1 HB2 PRO 33 - HG2 GLU 37 poor 5 65 35 20 3.6-8.6 505/10918=4, 1.8/330=3...(8) QE MET 11 - HG2 GLU 28 far 0 77 0 - 4.6-21.6 HG3 GLU 122 - HG2 GLU 37 far 0 98 0 - 7.5-23.3 HB2 GLU 37 - HG2 GLU 28 far 0 84 0 - 9.3-16.8 QE MET 59 - HG2 GLU 28 far 0 55 0 - 9.4-15.1 HB2 PRO 33 - HG2 GLU 28 far 0 48 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 776 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.2-3.0 3.0=91, 3.0/774=41...(10) HB2 GLU 37 + HG2 GLU 37 OK 99 100 100 99 2.2-3.0 3.0=91, 3.0/774=41...(10) HB3 LYS 34 - HG2 GLU 37 far 12 78 15 - 3.8-7.6 HB VAL 63 - HG2 GLU 28 far 9 63 15 - 3.4-13.1 QE MET 11 - HG2 GLU 28 far 0 80 0 - 4.6-21.6 HG3 GLU 122 - HG2 GLU 37 far 0 99 0 - 7.5-23.3 HB2 GLU 37 - HG2 GLU 28 far 0 83 0 - 9.3-16.8 QE MET 59 - HG2 GLU 28 far 0 61 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (2.23, 2.23, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 75 75 - 100 Peak 778 from cnoeabs.peaks (2.38, 2.23, 36.00 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG2 GLU 28 far 10 67 15 - 1.9-9.8 HG2 GLN 25 - HG2 GLU 28 far 4 83 5 - 3.0-9.3 HG3 GLN 25 - HG2 GLU 37 far 0 87 0 - 7.7-16.7 HG3 MET 11 - HG2 GLU 28 far 0 80 0 - 8.5-29.6 HG2 GLN 25 - HG2 GLU 37 far 0 100 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (7.87, 2.23, 36.00 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 1.9-4.8 6241=95, 786/1.8=72...(8) H PHE 38 - HG2 GLU 28 far 0 84 0 - 9.8-14.8 Violated in 16 structures by 0.39 A. Peak 780 from cnoeabs.peaks (7.21, 2.38, 36.00 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-4.0 6230=91, 6229/1.8=61...(17) HE3 TRP 88 + HB ILE 91 OK 86 86 100 99 1.6-2.6 8998/2.1=55, 8993/3.2=30...(22) H LYS 36 - HG3 GLU 37 poor 16 65 25 - 3.5-5.9 QD TYR 27 - HG3 GLU 37 far 0 93 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 781 from cnoeabs.peaks (4.02, 2.38, 36.00 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.1-3.8 754=81, 774/1.8=74...(13) HA LEU 69 + HB ILE 91 OK 44 70 85 74 3.1-5.0 8964/3.0=31, 8975/2.1=28...(13) HB THR 107 - HB ILE 91 far 0 96 0 - 7.6-11.7 HA LYS 123 - HG3 GLU 37 far 0 100 0 - 8.2-20.6 HA GLN 25 - HB ILE 91 far 0 73 0 - 9.8-14.4 Violated in 5 structures by 0.06 A. Peak 782 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 11 assignments used, quality = 1.00: * HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 33 - HG3 GLU 37 poor 16 65 25 - 3.2-9.8 HB3 LYS 34 - HG3 GLU 37 far 8 85 10 - 4.1-7.2 HB2 GLU 90 - HB ILE 91 far 0 88 0 - 5.1-6.4 QE MET 59 - HB ILE 91 far 0 68 0 - 5.1-9.5 HB3 GLU 90 - HB ILE 91 far 0 94 0 - 6.4-7.0 QE MET 113 - HB ILE 91 far 0 75 0 - 7.4-12.6 HB2 GLN 111 - HB ILE 91 far 0 85 0 - 8.0-12.1 HG3 GLU 122 - HG3 GLU 37 far 0 98 0 - 9.2-22.7 QE MET 11 - HB ILE 91 far 0 92 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 783 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 8 78 10 - 4.1-7.2 HB2 GLU 90 - HB ILE 91 far 0 83 0 - 5.1-6.4 QE MET 59 - HB ILE 91 far 0 75 0 - 5.1-9.5 HB3 GLU 90 - HB ILE 91 far 0 96 0 - 6.4-7.0 QE MET 113 - HB ILE 91 far 0 81 0 - 7.4-12.6 HB2 GLN 111 - HB ILE 91 far 0 89 0 - 8.0-12.1 HG3 GLU 122 - HG3 GLU 37 far 0 99 0 - 9.2-22.7 QE MET 11 - HB ILE 91 far 0 94 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 784 from cnoeabs.peaks (2.23, 2.38, 36.00 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 90 - HB ILE 91 far 0 65 0 - 5.0-7.4 HG2 MET 113 - HB ILE 91 far 0 79 0 - 8.3-14.0 HB2 GLU 28 - HG3 GLU 37 far 0 90 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (2.38, 2.38, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 HB ILE 91 + HB ILE 91 OK 96 96 - 100 Peak 786 from cnoeabs.peaks (7.87, 2.38, 36.00 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HG3 GLU 37 OK 100 100 100 100 1.8-4.9 6242=94, 779/1.8=82...(8) H ILE 83 - HB ILE 91 far 0 60 0 - 7.4-9.3 Violated in 16 structures by 0.28 A. Peak 787 from cnoeabs.peaks (7.87, 4.17, 60.77 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.7-2.9 2.9=100 H TYR 119 - HA GLU 120 poor 8 42 20 - 4.8-5.7 H ILE 83 - HA TRP 88 far 0 53 0 - 6.1-7.1 H PHE 38 - HA GLU 120 far 0 54 0 - 7.6-15.0 H TYR 119 - HA PHE 38 far 0 89 0 - 7.7-15.1 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (4.17, 4.17, 60.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 38 + HA PHE 38 OK 100 100 - 100 HA TRP 88 + HA TRP 88 OK 89 89 - 100 HA GLU 120 + HA GLU 120 OK 53 53 - 100 Peak 789 from cnoeabs.peaks (2.73, 4.17, 60.77 ppm; 4.14 A): 4 out of 17 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HA GLU 120 OK 54 54 100 100 2.3-3.0 3.0=100 HB3 ASP 40 + HA PHE 38 OK 41 71 65 89 4.6-6.8 4.4/795=42, 3.3/6275=28...(13) HB3 TYR 70 + HA GLU 120 OK 26 54 65 74 3.7-7.1 4017/3.0=15, ~2065=15...(16) HB3 CYS 121 - HA GLU 120 poor 12 40 30 - 5.5-6.6 HE2 LYS 76 - HA TRP 88 poor 10 48 50 42 4.2-6.6 8983/8930=14...(10) HB2 PHE 38 - HA GLU 120 far 3 54 5 - 4.7-13.2 HB3 PHE 43 - HA PHE 38 far 0 89 0 - 5.9-10.8 HB3 MET 46 - HA PHE 38 far 0 99 0 - 6.2-13.4 HB3 GLU 120 - HA PHE 38 far 0 100 0 - 6.4-15.0 HB2 ASN 96 - HA TRP 88 far 0 85 0 - 7.2-14.7 HB3 TYR 70 - HA PHE 38 far 0 100 0 - 7.6-11.6 HB3 MET 46 - HA GLU 120 far 0 51 0 - 8.1-14.0 HG3 MET 113 - HA GLU 120 far 0 39 0 - 8.7-13.1 HG3 MET 113 - HA TRP 88 far 0 68 0 - 9.7-13.2 HB3 TYR 70 - HA TRP 88 far 0 89 0 - 9.7-12.2 HB2 ASN 84 - HA TRP 88 far 0 80 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 790 from cnoeabs.peaks (3.32, 4.17, 60.77 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 38 + HA PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TRP 88 + HA TRP 88 OK 66 66 100 100 2.6-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 poor 9 36 25 - 4.4-6.9 HB3 PHE 38 - HA GLU 120 far 0 54 0 - 6.0-14.2 HD3 ARG 109 - HA TRP 88 far 0 70 0 - 6.0-10.6 HD2 ARG 124 - HA PHE 38 far 0 78 0 - 8.3-17.3 Violated in 0 structures by 0.00 A. Peak 791 from cnoeabs.peaks (6.97, 4.17, 60.77 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HA PHE 38 OK 100 100 100 100 2.0-3.2 3.1=100 QD PHE 38 - HA GLU 120 poor 11 53 20 - 4.4-10.3 QE PHE 43 - HA PHE 38 far 0 60 0 - 6.7-8.4 QD PHE 23 - HA PHE 38 far 0 60 0 - 8.0-18.1 Violated in 0 structures by 0.00 A. Peak 792 from cnoeabs.peaks (6.28, 4.17, 60.77 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HA PHE 38 OK 100 100 100 100 4.3-5.4 4.7=100 QE PHE 38 + HA GLU 120 OK 41 53 95 82 2.1-8.6 4765=35, 2.2/4556=22...(14) Violated in 0 structures by 0.00 A. Peak 794 from cnoeabs.peaks (8.27, 4.17, 60.77 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 39 + HA PHE 38 OK 100 100 100 100 3.4-3.6 3.6=100 H VAL 71 - HA GLU 120 far 0 30 0 - 5.8-8.3 H ALA 105 - HA TRP 88 far 0 76 0 - 6.0-7.3 H LEU 39 - HA GLU 120 far 0 54 0 - 7.7-12.7 H VAL 71 - HA TRP 88 far 0 55 0 - 9.0-10.3 H VAL 71 - HA PHE 38 far 0 68 0 - 9.2-13.0 H ASP 32 - HA PHE 38 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 795 from cnoeabs.peaks (7.38, 4.17, 60.77 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.96: * H ASP 41 + HA PHE 38 OK 96 100 100 96 3.5-4.6 6290=70, 6289/4.9=34...(10) QD PHE 43 - HA PHE 38 far 3 63 5 - 5.3-8.0 H GLY 77 - HA TRP 88 far 0 72 0 - 8.5-10.5 H GLY 77 - HA GLU 120 far 0 41 0 - 9.0-13.4 QD PHE 43 - HA GLU 120 far 0 27 0 - 9.5-13.0 H LYS 114 - HA GLU 120 far 0 53 0 - 9.8-12.8 H ASP 41 - HA GLU 120 far 0 54 0 - 9.8-13.2 Violated in 4 structures by 0.02 A. Peak 796 from cnoeabs.peaks (2.77, 4.17, 60.77 ppm; 4.37 A): 6 out of 15 assignments used, quality = 0.99: * HB2 ASP 41 + HA PHE 38 OK 83 100 100 83 3.4-5.1 3.8/795=53, 1.8/903=34...(8) HB3 ASP 40 + HA PHE 38 OK 62 87 75 95 4.6-6.8 4.4/795=47, 3.3/6275=31...(16) HE3 LYS 76 + HA TRP 88 OK 57 84 90 76 3.2-6.1 8973/8976=21...(13) HB3 ASP 41 + HA PHE 38 OK 49 65 95 78 3.4-5.9 3.8/795=53, 903=21...(9) HE2 LYS 76 + HA TRP 88 OK 31 79 55 71 4.2-6.6 8973/8976=20...(13) HB3 TYR 119 + HA GLU 120 OK 30 50 100 61 3.9-5.7 7471/9424=24...(8) HB3 TYR 119 - HA PHE 38 far 5 97 5 - 4.7-12.6 HB3 PHE 43 - HA PHE 38 far 0 68 0 - 5.9-10.8 HB3 ASP 41 - HA GLU 120 far 0 29 0 - 7.7-12.3 HE2 LYS 114 - HA GLU 120 far 0 47 0 - 8.5-16.2 HG3 MET 113 - HA GLU 120 far 0 34 0 - 8.7-13.1 HB2 ASP 41 - HA GLU 120 far 0 54 0 - 9.2-13.1 HG3 GLN 111 - HA TRP 88 far 0 86 0 - 9.3-13.1 HG3 MET 113 - HA TRP 88 far 0 62 0 - 9.7-13.2 HB2 ASN 128 - HA GLU 120 far 0 32 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (2.80, 4.17, 60.77 ppm; 4.88 A): 4 out of 11 assignments used, quality = 0.98: * HB3 ASP 41 + HA PHE 38 OK 92 100 100 92 3.4-5.9 3.8/795=65, 903=49...(9) HB2 ASP 41 + HA PHE 38 OK 58 65 100 88 3.4-5.1 3.8/795=65, 1.8/903=41...(8) HB2 ASP 40 + HA PHE 38 OK 40 63 65 98 4.8-7.0 4.4/795=58, 3.3/6275=38...(16) HB3 TYR 119 + HA GLU 120 OK 28 42 100 66 3.9-5.7 3.9/9424=31, 3.0/2820=26...(6) HB3 TYR 119 - HA PHE 38 poor 5 89 25 22 4.7-12.6 10716/6.2=8, 8148/8157=8...(6) HB3 ASP 41 - HA GLU 120 far 0 54 0 - 7.7-12.3 HB2 ASP 41 - HA GLU 120 far 0 29 0 - 9.2-13.1 HG3 GLN 111 - HA TRP 88 far 0 70 0 - 9.3-13.1 HE3 LYS 114 - HA GLU 120 far 0 37 0 - 9.5-15.9 HB2 ASN 139 - HA TRP 88 far 0 59 0 - 9.9-14.9 HB2 ASN 128 - HA GLU 120 far 0 54 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 798 from cnoeabs.peaks (2.06, 2.73, 39.31 ppm; 6.80 A): 4 out of 12 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 3.3-6.3 9777/2.6=95, 592/1.8=94...(17) HB3 LYS 34 + HB2 PHE 38 OK 68 68 100 100 2.0-7.8 ~8098=87, ~8098=86...(21) HB2 LEU 26 + HB2 PHE 38 OK 63 92 75 92 4.0-11.7 ~10555=52, ~10881=36...(9) HB2 LEU 26 + HB3 TYR 70 OK 23 62 45 82 5.6-11.7 ~10556=80, 9781/804=7 HA ARG 35 - HB3 TYR 70 poor 19 74 35 75 5.9-12.7 9778/8108=30...(8) HG2 GLU 122 - HB2 PHE 38 poor 17 83 20 - 5.9-19.3 HB3 LYS 34 - HB3 TYR 70 poor 13 43 30 - 6.5-16.6 HB2 PRO 33 - HB2 PHE 38 poor 9 87 30 35 7.4-12.3 4.3/8092=27, 2.3/798=3...(5) HG2 GLU 122 - HB3 TYR 70 far 0 54 0 - 8.6-11.8 HG2 PRO 118 - HB3 TYR 70 far 0 37 0 - 9.0-13.4 HG2 PRO 118 - HB2 PHE 38 far 0 60 0 - 9.3-18.8 HD2 ARG 49 - HB3 TYR 70 far 0 65 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (7.87, 2.73, 39.31 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: * H PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-3.6 3.2=100 H TYR 119 - HB3 TYR 70 far 0 59 0 - 6.1-9.9 H TYR 119 - HB2 PHE 38 far 0 89 0 - 6.6-15.3 H PHE 38 - HB3 TYR 70 far 0 74 0 - 7.7-12.0 H ILE 83 - HB3 TYR 70 far 0 41 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 800 from cnoeabs.peaks (4.17, 2.73, 39.31 ppm; 4.55 A): 5 out of 18 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 67 + HB2 PHE 38 OK 48 71 70 96 3.3-7.9 9868/2.6=45, ~9867=41...(15) HA GLU 120 + HB3 TYR 70 OK 45 72 75 84 3.7-7.1 4007=23, ~2065=18...(16) HA PHE 67 + HB3 TYR 70 OK 42 45 100 94 2.6-5.6 6700/6712=40...(16) HG1 THR 74 + HB3 TYR 70 OK 20 73 35 78 4.7-8.8 8507/8504=25, ~8761=24...(13) HA GLU 120 - HB2 PHE 38 far 5 99 5 - 4.7-13.2 HA PHE 43 - HB2 PHE 38 far 3 60 5 - 5.9-11.6 HA CYS 121 - HB3 TYR 70 far 0 59 0 - 6.5-11.7 HA PHE 38 - HB3 TYR 70 far 0 74 0 - 7.6-11.6 HA LEU 126 - HB3 TYR 70 far 0 54 0 - 7.8-14.2 HB2 SER 44 - HB2 PHE 38 far 0 98 0 - 8.2-11.7 HA3 GLY 125 - HB3 TYR 70 far 0 62 0 - 8.6-13.0 HA LEU 64 - HB3 TYR 70 far 0 73 0 - 8.9-12.4 HA PHE 43 - HB3 TYR 70 far 0 37 0 - 9.0-13.6 HG1 THR 74 - HB2 PHE 38 far 0 100 0 - 9.1-15.2 HA CYS 121 - HB2 PHE 38 far 0 89 0 - 9.2-17.9 HA TRP 88 - HB3 TYR 70 far 0 73 0 - 9.7-12.2 HB3 SER 44 - HB2 PHE 38 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 801 from cnoeabs.peaks (2.73, 2.73, 39.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 38 + HB2 PHE 38 OK 100 100 - 100 HB3 TYR 70 + HB3 TYR 70 OK 74 74 - 100 Peak 802 from cnoeabs.peaks (3.32, 2.73, 39.31 ppm; 4.20 A): 1 out of 9 assignments used, quality = 1.00: * HB3 PHE 38 + HB2 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 124 - HB3 TYR 70 poor 10 50 20 - 2.8-9.8 HB3 PHE 38 - HB3 TYR 70 far 7 74 10 - 5.1-11.9 HD2 ARG 124 - HB2 PHE 38 far 0 78 0 - 6.8-16.0 HD2 PRO 57 - HB3 TYR 70 far 0 56 0 - 8.7-12.4 HD3 PRO 57 - HB3 TYR 70 far 0 61 0 - 8.8-12.7 HD3 ARG 109 - HB3 TYR 70 far 0 56 0 - 9.4-14.2 HD2 PRO 57 - HB2 PHE 38 far 0 85 0 - 9.6-15.6 HD3 PRO 57 - HB2 PHE 38 far 0 90 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (6.97, 2.73, 39.31 ppm; 4.20 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-2.8 2.6=100 QD PHE 38 + HB3 TYR 70 OK 45 73 70 88 4.4-8.1 8525/8504=41...(19) QE PHE 43 - HB2 PHE 38 far 3 60 5 - 5.2-8.9 QE PHE 43 - HB3 TYR 70 far 0 37 0 - 7.0-12.1 QD PHE 23 - HB2 PHE 38 far 0 60 0 - 8.0-16.8 Violated in 0 structures by 0.00 A. Peak 804 from cnoeabs.peaks (6.28, 2.73, 39.31 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HB2 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 QE PHE 38 + HB3 TYR 70 OK 72 72 100 100 2.6-7.8 8490/6712=90...(17) Violated in 0 structures by 0.00 A. Peak 806 from cnoeabs.peaks (8.27, 2.73, 39.31 ppm; 5.27 A): 2 out of 8 assignments used, quality = 1.00: * H LEU 39 + HB2 PHE 38 OK 100 100 100 100 1.8-4.0 4.4=100 H VAL 71 + HB3 TYR 70 OK 43 43 100 100 2.1-4.4 4.4=100 H LEU 39 - HB3 TYR 70 far 4 74 5 - 5.7-11.2 H VAL 71 - HB2 PHE 38 far 0 68 0 - 7.2-11.0 H GLN 25 - HB3 TYR 70 far 0 73 0 - 7.8-15.1 H ASP 32 - HB2 PHE 38 far 0 97 0 - 7.9-12.5 H GLN 25 - HB2 PHE 38 far 0 100 0 - 8.0-16.3 H ASP 32 - HB3 TYR 70 far 0 68 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 807 from cnoeabs.peaks (2.06, 3.32, 39.31 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 3.3-6.8 592=100, 9777/2.6=95...(15) HB3 LYS 34 + HB3 PHE 38 OK 68 68 100 100 2.0-8.2 ~8098=87, ~8098=86...(17) HB2 LEU 26 + HB3 PHE 38 OK 60 92 75 86 2.8-12.4 ~10555=52, ~10881=36...(6) HB2 PRO 33 - HB3 PHE 38 far 4 87 5 - 7.6-12.9 HG2 GLU 122 - HB3 PHE 38 lone 3 83 30 12 5.6-19.9 9781/4.5=10 HG2 PRO 118 - HB3 PHE 38 far 0 60 0 - 9.5-19.7 HD2 ARG 49 - HB3 PHE 38 far 0 95 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 808 from cnoeabs.peaks (7.87, 3.32, 39.31 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.4-3.6 3.2=100 H TYR 119 - HB3 PHE 38 far 0 89 0 - 7.0-16.3 Violated in 0 structures by 0.00 A. Peak 809 from cnoeabs.peaks (4.17, 3.32, 39.31 ppm; 4.20 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 67 + HB3 PHE 38 OK 37 71 60 86 3.8-8.1 9868/2.6=39, ~9867=34...(11) HA GLU 120 - HB3 PHE 38 far 0 99 0 - 6.0-14.2 HA PHE 43 - HB3 PHE 38 far 0 60 0 - 6.5-12.4 HB3 SER 44 - HB3 PHE 38 far 0 98 0 - 8.6-13.3 HB2 SER 44 - HB3 PHE 38 far 0 98 0 - 8.9-11.8 HA CYS 121 - HB3 PHE 38 far 0 89 0 - 9.7-18.9 HG1 THR 74 - HB3 PHE 38 far 0 100 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 810 from cnoeabs.peaks (2.73, 3.32, 39.31 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + HB3 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 70 - HB3 PHE 38 far 5 100 5 - 5.1-11.9 HB3 GLU 120 - HB3 PHE 38 far 5 100 5 - 5.4-15.5 HB3 PHE 43 - HB3 PHE 38 far 0 89 0 - 6.1-12.6 HB3 ASP 40 - HB3 PHE 38 far 0 71 0 - 6.5-8.0 HB3 MET 46 - HB3 PHE 38 far 0 99 0 - 6.8-15.0 Violated in 0 structures by 0.00 A. Peak 811 from cnoeabs.peaks (3.32, 3.32, 39.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HB3 PHE 38 OK 100 100 - 100 Peak 812 from cnoeabs.peaks (6.97, 3.32, 39.31 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.8 2.6=100 QE PHE 43 - HB3 PHE 38 far 3 60 5 - 4.7-9.6 QD PHE 23 - HB3 PHE 38 far 0 60 0 - 6.9-17.5 Violated in 0 structures by 0.00 A. Peak 813 from cnoeabs.peaks (6.28, 3.32, 39.31 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + HB3 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 815 from cnoeabs.peaks (8.27, 3.32, 39.31 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 39 + HB3 PHE 38 OK 100 100 100 100 1.9-4.0 4.4=100 H VAL 71 - HB3 PHE 38 far 3 68 5 - 6.5-12.3 H ASP 32 - HB3 PHE 38 far 0 97 0 - 8.2-12.5 H GLN 25 - HB3 PHE 38 far 0 100 0 - 8.4-15.4 Violated in 0 structures by 0.00 A. Peak 816 from cnoeabs.peaks (8.27, 3.14, 57.29 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 39 + HA LEU 39 OK 100 100 100 100 2.6-2.9 2.9=100 H GLN 25 - HA LEU 39 far 0 100 0 - 6.9-13.6 H VAL 71 - HA LEU 39 far 0 68 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 817 from cnoeabs.peaks (3.14, 3.14, 57.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + HA LEU 39 OK 100 100 - 100 Peak 818 from cnoeabs.peaks (0.98, 3.14, 57.29 ppm; 5.29 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 2.7-3.0 3.0=100 QD1 LEU 116 + HA LEU 39 OK 81 98 85 97 2.5-7.1 2.1/9376=50...(20) QD2 LEU 116 + HA LEU 39 OK 60 63 100 95 1.9-4.9 2.1/9373=31...(20) QD2 LEU 69 - HA LEU 39 far 6 60 10 - 5.5-10.8 QD1 LEU 29 - HA LEU 39 far 4 85 5 - 5.6-10.8 HG3 ARG 35 - HA LEU 39 far 4 83 5 - 6.1-10.8 QG2 THR 51 - HA LEU 39 far 0 81 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (1.38, 3.14, 57.29 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.2-2.5 3.0=100 HG LEU 116 + HA LEU 39 OK 66 68 100 97 4.2-8.1 2.1/9376=52, 2.1/9373=33...(17) HB2 ARG 35 + HA LEU 39 OK 41 63 65 100 6.7-9.1 ~6252=47, 856/3.8=37...(25) HB2 LEU 69 - HA LEU 39 poor 20 99 20 - 7.3-13.0 Violated in 0 structures by 0.00 A. Peak 821 from cnoeabs.peaks (0.02, 3.14, 57.29 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HA LEU 39 OK 100 100 100 100 3.7-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 822 from cnoeabs.peaks (0.67, 3.14, 57.29 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HA LEU 39 OK 100 100 100 100 1.7-3.2 862=100, 861/2.9=58...(19) QD2 LEU 66 + HA LEU 39 OK 84 100 90 94 2.0-6.8 859/3.8=26, 822=25...(28) HB3 LEU 116 - HA LEU 39 far 5 97 5 - 4.6-9.4 Violated in 0 structures by 0.00 A. Peak 825 from cnoeabs.peaks (-0.23, 3.14, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HA LEU 39 OK 100 100 100 100 1.6-4.3 3.8/6304=90, 11430=80...(12) Violated in 0 structures by 0.00 A. Peak 829 from cnoeabs.peaks (3.14, 0.98, 40.66 ppm; 6.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 TYR 70 - HB2 LEU 39 far 5 99 5 - 7.6-13.6 Violated in 0 structures by 0.00 A. Peak 830 from cnoeabs.peaks (0.98, 0.98, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 39 + HB2 LEU 39 OK 100 100 - 100 Peak 831 from cnoeabs.peaks (1.38, 0.98, 40.66 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HB2 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HB2 LEU 39 poor 13 63 20 - 5.0-7.9 HG LEU 116 - HB2 LEU 39 far 0 68 0 - 6.5-10.9 HB2 LEU 69 - HB2 LEU 39 far 0 99 0 - 8.3-13.9 Violated in 0 structures by 0.00 A. Peak 832 from cnoeabs.peaks (1.77, 0.98, 40.66 ppm; 5.63 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 85 100 85 100 3.8-8.3 ~8100=43, ~8100=42...(54) HD2 LYS 34 - HB2 LEU 39 poor 13 83 25 64 6.2-10.5 ~8120=11, ~8120=11...(18) HD3 LYS 34 - HB2 LEU 39 far 4 83 5 - 6.2-11.5 HB3 LYS 24 - HB2 LEU 39 far 0 71 0 - 7.3-14.9 HB3 ARG 55 - HB2 LEU 39 far 0 100 0 - 7.9-14.5 HG2 PRO 57 - HB2 LEU 39 far 0 97 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 833 from cnoeabs.peaks (0.02, 0.98, 40.66 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.0-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 834 from cnoeabs.peaks (0.67, 0.98, 40.66 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 3.1-3.2 3.2=100 QD2 LEU 66 + HB2 LEU 39 OK 90 100 90 100 3.1-7.2 843/1.8=36, 859/3.2=36...(40) HB3 LEU 116 - HB2 LEU 39 far 0 97 0 - 7.2-11.7 Violated in 0 structures by 0.00 A. Peak 837 from cnoeabs.peaks (8.27, 1.38, 40.66 ppm; 4.77 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + HB3 LEU 39 OK 100 100 100 100 3.0-3.6 3.3=100 H GLN 25 - HB3 LEU 39 far 5 100 5 - 4.9-12.9 H VAL 71 - HB3 LEU 39 far 0 68 0 - 7.7-14.3 H LEU 64 - HB3 LEU 39 far 0 85 0 - 8.3-12.5 H ASP 32 - HB3 LEU 39 far 0 97 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 838 from cnoeabs.peaks (3.14, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 TYR 70 - HB3 LEU 39 poor 19 99 25 76 5.8-13.7 ~10940=48, ~8119=14...(7) Violated in 0 structures by 0.00 A. Peak 839 from cnoeabs.peaks (0.98, 1.38, 40.66 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 39 OK 36 63 65 88 2.6-6.5 9376/3.0=14, 863/3.2=12...(34) QD1 LEU 116 - HB3 LEU 39 poor 20 98 20 - 3.1-8.4 QD2 LEU 69 - HB3 LEU 39 far 6 60 10 - 5.3-11.9 QD1 LEU 29 - HB3 LEU 39 far 4 85 5 - 4.3-10.4 HG3 ARG 35 - HB3 LEU 39 far 4 83 5 - 5.1-10.0 Violated in 0 structures by 0.00 A. Peak 840 from cnoeabs.peaks (1.38, 1.38, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 39 + HB3 LEU 39 OK 100 100 - 100 Peak 841 from cnoeabs.peaks (1.77, 1.38, 40.66 ppm; 6.70 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 95 100 95 100 4.4-8.5 ~8100=61, ~8100=58...(50) HD2 LYS 34 + HB3 LEU 39 OK 25 83 40 75 6.3-11.8 ~8120=17, ~8120=16...(17) HB3 ARG 55 - HB3 LEU 39 far 10 100 10 - 6.7-13.0 HD3 LYS 34 - HB3 LEU 39 far 8 83 10 - 6.7-12.7 HB3 LYS 24 - HB3 LEU 39 far 7 71 10 - 7.9-14.7 HG2 PRO 57 - HB3 LEU 39 far 0 97 0 - 8.7-11.9 HG LEU 95 - HB3 LEU 39 far 0 93 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 842 from cnoeabs.peaks (0.02, 1.38, 40.66 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 843 from cnoeabs.peaks (0.67, 1.38, 40.66 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 95 100 95 100 1.8-6.4 834/1.8=38, 859/3.2=37...(43) HB3 LEU 116 - HB3 LEU 39 far 0 97 0 - 6.2-11.2 Violated in 0 structures by 0.00 A. Peak 844 from cnoeabs.peaks (8.57, 1.38, 40.66 ppm; 6.09 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HB3 LEU 39 OK 100 100 100 100 3.2-4.2 4.3=100 H LEU 72 - HB3 LEU 39 far 0 100 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 845 from cnoeabs.peaks (8.27, 1.77, 26.52 ppm; 4.75 A): 1 out of 11 assignments used, quality = 1.00: * H LEU 39 + HG LEU 39 OK 100 100 100 100 1.7-2.9 4.7=100 H VAL 71 - HG LEU 72 poor 13 32 40 - 5.2-7.2 H VAL 71 - HG LEU 95 poor 12 39 30 - 5.0-9.5 H GLN 25 - HG LEU 95 far 7 68 10 - 4.8-13.1 H LEU 64 - HG LEU 95 far 5 51 10 - 5.5-10.2 H GLN 25 - HG LEU 39 far 5 100 5 - 4.8-11.8 H GLN 25 - HG LEU 72 far 0 57 0 - 6.4-17.0 H ASP 32 - HG LEU 39 far 0 97 0 - 6.5-9.2 H ALA 105 - HG LEU 95 far 0 56 0 - 6.7-11.5 H VAL 71 - HG LEU 39 far 0 68 0 - 7.9-12.0 H LEU 64 - HG LEU 39 far 0 85 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (3.14, 1.77, 26.52 ppm; 6.80 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 3.1-3.8 3.7=100 HB2 TYR 70 - HG LEU 39 poor 19 99 25 76 7.3-11.6 ~10940=56, ~8119=16...(6) HB2 TYR 70 - HG LEU 95 poor 17 66 25 - 6.7-11.9 HA LEU 79 - HG LEU 95 far 8 53 15 - 7.6-13.5 HB2 TYR 70 - HG LEU 72 far 3 56 5 - 8.0-10.7 HA LEU 79 - HG LEU 72 far 0 44 0 - 8.6-10.8 HD2 ARG 109 - HG LEU 95 far 0 34 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 847 from cnoeabs.peaks (0.98, 1.77, 26.52 ppm; 4.32 A): 4 out of 15 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 ARG 35 + HG LEU 39 OK 58 83 70 99 2.8-7.3 ~8111=31, ~8111=26...(38) QD2 LEU 116 + HG LEU 39 OK 38 63 65 93 3.9-6.7 839/3.0=18, 863/2.1=17...(29) QD2 LEU 69 + HG LEU 95 OK 22 34 65 99 1.8-8.0 ~9893=35, ~9072=31...(28) QD1 LEU 29 - HG LEU 39 poor 17 85 20 - 4.0-8.7 QD1 LEU 116 - HG LEU 39 far 15 98 15 - 4.5-8.2 QD1 LEU 116 - HG LEU 95 far 10 64 15 - 5.0-9.6 QD1 LEU 29 - HG LEU 72 poor 8 42 20 - 4.7-9.7 QD1 LEU 29 - HG LEU 95 poor 5 51 45 24 3.4-9.0 8072/8389=13...(7) QD2 LEU 69 - HG LEU 72 far 0 28 0 - 6.2-9.0 QD2 LEU 116 - HG LEU 95 far 0 36 0 - 6.7-11.3 QD2 LEU 69 - HG LEU 39 far 0 60 0 - 7.1-10.6 QD1 LEU 116 - HG LEU 72 far 0 54 0 - 7.7-10.8 QD2 LEU 116 - HG LEU 72 far 0 29 0 - 9.1-13.4 HG3 ARG 35 - HG LEU 95 far 0 50 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 848 from cnoeabs.peaks (1.38, 1.77, 26.52 ppm; 6.03 A): 5 out of 12 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 35 + HG LEU 39 OK 63 63 100 100 3.4-5.8 ~8100=60, ~8100=57...(44) HB2 LEU 69 + HG LEU 95 OK 62 66 95 100 1.7-7.7 ~9066=75, ~9072=71...(37) HG LEU 116 + HG LEU 39 OK 27 68 40 99 6.5-9.9 ~8111=35, ~3897=29...(25) HB2 LEU 69 + HG LEU 72 OK 25 55 45 100 5.8-9.1 ~9957=47, ~11723=29...(36) HB VAL 82 - HG LEU 95 far 10 67 15 - 6.9-12.5 HB VAL 82 - HG LEU 72 far 0 56 0 - 8.0-10.7 HG LEU 116 - HG LEU 95 far 0 39 0 - 8.1-13.3 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.2-12.0 HB2 ARG 35 - HG LEU 95 far 0 36 0 - 8.6-16.1 HB2 ARG 109 - HG LEU 95 far 0 67 0 - 9.1-15.9 HB3 LEU 39 - HG LEU 95 far 0 68 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 849 from cnoeabs.peaks (1.77, 1.77, 26.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 39 + HG LEU 39 OK 100 100 - 100 HG LEU 95 + HG LEU 95 OK 59 59 - 100 HG LEU 72 + HG LEU 72 OK 51 51 - 100 Peak 850 from cnoeabs.peaks (0.02, 1.77, 26.52 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 39 - HG LEU 95 far 0 68 0 - 7.2-11.7 QD1 LEU 39 - HG LEU 72 far 0 57 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 851 from cnoeabs.peaks (0.67, 1.77, 26.52 ppm; 3.79 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 + HG LEU 39 OK 85 100 85 99 3.7-6.1 859/2.1=38, 1918=37...(39) QD2 LEU 66 - HG LEU 95 far 0 68 0 - 5.9-11.4 QD1 ILE 83 - HG LEU 95 far 0 66 0 - 6.3-12.0 HB3 LEU 116 - HG LEU 39 far 0 97 0 - 7.3-11.7 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 7.6-11.6 HB3 LEU 116 - HG LEU 95 far 0 62 0 - 8.3-14.1 QD2 LEU 66 - HG LEU 72 far 0 57 0 - 8.7-12.7 QD2 LEU 39 - HG LEU 72 far 0 57 0 - 8.8-13.9 QD1 ILE 83 - HG LEU 72 far 0 55 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (8.57, 1.77, 26.52 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.99: * H ASP 40 + HG LEU 39 OK 97 100 100 97 2.4-4.3 6269/6266=54...(13) H LEU 72 + HG LEU 72 OK 56 56 100 100 2.7-4.5 2141/2.1=84, 2149/2.1=81...(44) H LEU 72 - HG LEU 95 far 10 67 15 - 4.7-8.7 H LEU 72 - HG LEU 39 far 0 100 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (8.27, 0.02, 26.33 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.4-4.0 4.3=100 H GLN 25 - QD1 LEU 39 poor 20 100 20 - 2.2-8.3 H ASP 32 - QD1 LEU 39 far 15 97 15 - 5.1-8.1 H LEU 64 - QD1 LEU 39 far 4 85 5 - 6.0-9.4 H VAL 71 - QD1 LEU 39 far 3 68 5 - 5.9-10.6 Violated in 0 structures by 0.00 A. Peak 854 from cnoeabs.peaks (3.14, 0.02, 26.33 ppm; 5.45 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.7-4.1 3.8=100 HB2 TYR 70 - QD1 LEU 39 poor 20 99 20 - 6.4-11.0 HB2 TRP 17 - QD1 LEU 39 far 0 96 0 - 7.1-19.8 Violated in 0 structures by 0.00 A. Peak 855 from cnoeabs.peaks (0.98, 0.02, 26.33 ppm; 3.87 A): 5 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.0-2.6 3.2=100 HG3 ARG 35 + QD1 LEU 39 OK 65 83 80 98 1.9-6.5 1.8/8111=39, 3.9/8100=29...(46) QD2 LEU 116 + QD1 LEU 39 OK 43 63 75 91 3.6-6.3 863/2.1=15, 839/3.2=15...(33) QD1 LEU 29 + QD1 LEU 39 OK 40 85 55 86 1.8-6.9 8075/10907=38...(22) QD1 LEU 116 + QD1 LEU 39 OK 28 98 30 96 3.8-7.1 2.1/8111=27, 3889/2.1=22...(35) QD2 LEU 69 - QD1 LEU 39 far 6 60 10 - 4.8-9.6 QG2 THR 51 - QD1 LEU 39 far 0 81 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 856 from cnoeabs.peaks (1.38, 0.02, 26.33 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 63 63 100 100 2.4-5.3 3.0/8100=39, 2.9/8111=36...(51) HB2 LEU 69 - QD1 LEU 39 far 10 99 10 - 5.4-9.5 HG LEU 116 - QD1 LEU 39 far 7 68 10 - 5.6-9.0 Violated in 0 structures by 0.00 A. Peak 857 from cnoeabs.peaks (1.77, 0.02, 26.33 ppm; 4.02 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD1 LEU 39 OK 99 100 100 99 1.6-5.2 3.0/8100=35, 2.9/8111=33...(46) HD2 LYS 34 + QD1 LEU 39 OK 23 83 40 69 4.7-8.5 8099/8126=14...(25) HD3 LYS 34 - QD1 LEU 39 far 8 83 10 - 4.0-9.0 HB3 LYS 24 - QD1 LEU 39 far 7 71 10 - 4.7-10.0 HB3 ARG 55 - QD1 LEU 39 far 5 100 5 - 5.4-11.9 HG2 PRO 57 - QD1 LEU 39 far 0 97 0 - 6.2-10.7 HB2 PRO 12 - QD1 LEU 39 far 0 95 0 - 7.1-20.3 HG LEU 95 - QD1 LEU 39 far 0 93 0 - 7.2-11.7 HB3 MET 59 - QD1 LEU 39 far 0 100 0 - 8.2-14.0 HG LEU 72 - QD1 LEU 39 far 0 96 0 - 8.2-14.6 HB2 ARG 124 - QD1 LEU 39 far 0 60 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 858 from cnoeabs.peaks (0.02, 0.02, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD1 LEU 39 OK 100 100 - 100 Peak 859 from cnoeabs.peaks (0.67, 0.02, 26.33 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 66 + QD1 LEU 39 OK 99 100 100 99 2.4-4.8 851/2.1=26, ~11496=24...(55) HB3 LEU 116 - QD1 LEU 39 far 0 97 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 860 from cnoeabs.peaks (8.57, 0.02, 26.33 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + QD1 LEU 39 OK 100 100 100 100 3.5-4.8 6281=100, 6269/6267=84...(19) H LEU 72 - QD1 LEU 39 far 0 100 0 - 7.0-12.2 Violated in 0 structures by 0.00 A. Peak 861 from cnoeabs.peaks (8.27, 0.67, 22.21 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.6-3.7 6266/2.1=75, 6267/2.1=74...(15) H VAL 71 - QD2 LEU 39 far 7 68 10 - 4.8-9.3 H GLN 25 - QD2 LEU 39 far 5 100 5 - 4.3-9.7 H ASP 32 - QD2 LEU 39 far 5 97 5 - 5.2-9.2 H LEU 64 - QD2 LEU 39 far 0 85 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 862 from cnoeabs.peaks (3.14, 0.67, 22.21 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 39 + QD2 LEU 39 OK 98 100 100 98 1.7-3.2 3.9=74, 2.9/861=50...(17) HB2 TYR 70 - QD2 LEU 39 poor 20 99 20 - 4.2-8.7 HB2 TRP 17 - QD2 LEU 39 far 0 96 0 - 8.7-21.5 HA LEU 79 - QD2 LEU 39 far 0 87 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (0.98, 0.67, 22.21 ppm; 3.36 A): 5 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 116 + QD2 LEU 39 OK 76 98 80 97 2.3-6.5 10690/11497=28...(36) QD2 LEU 116 + QD2 LEU 39 OK 54 63 95 90 1.8-5.2 9391/11439=22...(28) HG3 ARG 35 + QD2 LEU 39 OK 35 83 45 94 2.6-7.3 1.8/8121=20, ~8111=19...(37) QD1 LEU 29 + QD2 LEU 39 OK 25 85 40 74 2.9-7.2 8075/10913=19...(20) QD2 LEU 69 - QD2 LEU 39 far 9 60 15 - 4.4-7.9 QG2 THR 51 - QD2 LEU 39 far 0 81 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 864 from cnoeabs.peaks (1.38, 0.67, 22.21 ppm; 3.86 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 HG LEU 116 + QD2 LEU 39 OK 38 68 65 86 3.5-8.1 2.1/3897=25, 2.1/863=21...(22) HB2 ARG 35 + QD2 LEU 39 OK 28 63 45 99 3.7-6.4 1.8/865=25, 856/2.1=24...(48) HB2 LEU 69 - QD2 LEU 39 poor 20 99 20 - 5.0-8.6 Violated in 0 structures by 0.00 A. Peak 865 from cnoeabs.peaks (1.77, 0.67, 22.21 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD2 LEU 39 OK 48 100 50 97 2.8-6.4 857/2.1=24, ~8100=18...(43) HD2 LYS 34 - QD2 LEU 39 poor 17 83 45 45 2.9-8.7 8099/8131=9, 865=6...(19) HD3 LYS 34 - QD2 LEU 39 poor 17 83 20 - 3.5-9.1 HG2 PRO 57 - QD2 LEU 39 far 0 97 0 - 5.7-10.8 HB3 LYS 24 - QD2 LEU 39 far 0 71 0 - 5.8-10.6 HB3 ARG 55 - QD2 LEU 39 far 0 100 0 - 6.4-12.7 HB2 ARG 124 - QD2 LEU 39 far 0 60 0 - 7.3-12.3 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 7.6-11.6 HB2 PRO 12 - QD2 LEU 39 far 0 95 0 - 8.8-21.5 HG LEU 72 - QD2 LEU 39 far 0 96 0 - 8.8-13.9 HB3 MET 59 - QD2 LEU 39 far 0 100 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 866 from cnoeabs.peaks (0.02, 0.67, 22.21 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 867 from cnoeabs.peaks (0.67, 0.67, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 39 + QD2 LEU 39 OK 100 100 - 100 Peak 869 from cnoeabs.peaks (8.57, 4.42, 57.18 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HA ASP 40 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 870 from cnoeabs.peaks (4.42, 4.42, 57.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + HA ASP 40 OK 100 100 - 100 Peak 871 from cnoeabs.peaks (2.83, 4.42, 57.18 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.8-6.6 HB3 ASN 54 - HA ASP 40 far 0 100 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (2.75, 4.42, 57.18 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 40 + HA ASP 40 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 43 + HA ASP 40 OK 47 99 60 79 3.8-6.4 1.8/875=41, 4.5/6340=21...(10) HB2 ASP 41 - HA ASP 40 far 0 87 0 - 5.5-6.6 HB2 PHE 38 - HA ASP 40 far 0 71 0 - 7.1-8.8 HB2 ASN 54 - HA ASP 40 far 0 100 0 - 9.7-14.1 HB3 TYR 119 - HA ASP 40 far 0 63 0 - 9.9-12.6 HB3 TYR 70 - HA ASP 40 far 0 71 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 873 from cnoeabs.peaks (7.38, 4.42, 57.18 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 41 + HA ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 QD PHE 43 + HA ASP 40 OK 52 63 100 83 1.8-5.4 2.7/875=41, 3.8/8138=24...(9) Violated in 0 structures by 0.00 A. Peak 875 from cnoeabs.peaks (2.69, 4.42, 57.18 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.92: * HB2 PHE 43 + HA ASP 40 OK 92 100 100 92 3.0-5.1 4.5/6340=43, 1.8/876=34...(10) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 7.4-11.1 HB2 ASP 32 - HA ASP 40 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (2.74, 4.42, 57.18 ppm; 3.95 A): 2 out of 7 assignments used, quality = 0.99: HB3 ASP 40 + HA ASP 40 OK 99 99 100 100 2.3-3.0 3.0=100 * HB3 PHE 43 + HA ASP 40 OK 43 100 55 78 3.8-6.4 1.8/875=40, 4.5/6340=21...(10) HB2 ASP 41 - HA ASP 40 far 0 68 0 - 5.5-6.6 HB2 PHE 38 - HA ASP 40 far 0 89 0 - 7.1-8.8 HB3 MET 46 - HA ASP 40 far 0 71 0 - 8.1-10.4 HB2 ASN 54 - HA ASP 40 far 0 100 0 - 9.7-14.1 HB3 TYR 70 - HA ASP 40 far 0 89 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (4.02, 2.83, 39.41 ppm; 4.45 A): 3 out of 10 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 99 100 100 99 2.4-4.3 757=88, 883/1.8=60...(13) HB3 SER 138 + HB2 ASN 139 OK 37 54 70 97 4.7-6.3 4.7/7795=32, ~10350=30...(18) HB2 SER 138 + HB2 ASN 139 OK 28 54 55 95 5.3-7.2 4.7/7795=32, ~10350=30...(15) HA LYS 114 - HB2 ASN 139 far 3 57 5 - 5.1-15.0 HB2 SER 103 - HB2 ASN 139 far 0 77 0 - 7.4-13.9 HA MET 113 - HB2 ASN 139 far 0 57 0 - 8.3-13.6 HA GLU 81 - HB2 ASN 139 far 0 81 0 - 9.3-15.6 HA LYS 114 - HB3 ASN 54 far 0 65 0 - 9.5-15.1 HB THR 107 - HB2 ASN 139 far 0 80 0 - 9.9-12.7 HA LYS 123 - HB2 ASP 40 far 0 100 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 878 from cnoeabs.peaks (8.57, 2.83, 39.41 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.1-3.6 3.3=100 H LYS 85 - HB2 ASN 139 far 0 73 0 - 6.7-14.4 Violated in 0 structures by 0.00 A. Peak 879 from cnoeabs.peaks (4.42, 2.83, 39.41 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 84 - HB2 ASN 139 far 8 77 10 - 4.5-12.7 HA PRO 33 - HB2 ASP 40 far 0 93 0 - 7.2-10.8 HA PRO 57 - HB3 ASN 54 far 0 79 0 - 7.3-9.9 HA ASP 40 - HB3 ASN 54 far 0 90 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 880 from cnoeabs.peaks (2.83, 2.83, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HB2 ASP 40 OK 100 100 - 100 HB3 ASN 54 + HB3 ASN 54 OK 90 90 - 100 HB2 ASN 139 + HB2 ASN 139 OK 80 80 - 100 Peak 881 from cnoeabs.peaks (2.75, 2.83, 39.41 ppm; 2.50 A): 2 out of 13 assignments used, quality = 1.00: * HB3 ASP 40 + HB2 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 + HB3 ASN 54 OK 90 90 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB2 ASP 40 far 4 87 5 - 3.8-5.7 HE2 LYS 114 - HB2 ASN 139 far 4 80 5 - 2.4-15.1 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 5.9-9.0 HB3 PHE 43 - HB3 ASN 54 far 0 87 0 - 6.0-12.1 HE2 LYS 114 - HB3 ASN 54 far 0 89 0 - 6.4-16.7 HB2 PHE 38 - HB2 ASP 40 far 0 71 0 - 6.4-8.6 HG3 MET 113 - HB2 ASN 139 far 0 80 0 - 6.5-12.2 HB3 ASP 137 - HB2 ASN 139 far 0 78 0 - 6.7-8.8 HB3 ASN 84 - HB2 ASN 139 far 0 46 0 - 6.8-14.0 HG3 GLN 111 - HB3 ASN 54 far 0 56 0 - 6.8-14.2 HG3 GLN 111 - HB2 ASN 139 far 0 48 0 - 8.0-14.7 Violated in 0 structures by 0.00 A. Peak 883 from cnoeabs.peaks (4.02, 2.75, 39.41 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.6-4.1 757/1.8=84, 6289/4.4=55...(12) HA LYS 114 - HB2 ASN 54 far 0 65 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 884 from cnoeabs.peaks (8.57, 2.75, 39.41 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.2-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 885 from cnoeabs.peaks (4.42, 2.75, 39.41 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 57 - HB2 ASN 54 far 0 79 0 - 7.4-10.0 HA PRO 33 - HB3 ASP 40 far 0 93 0 - 8.2-12.2 HA ASP 40 - HB2 ASN 54 far 0 90 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 886 from cnoeabs.peaks (2.83, 2.75, 39.41 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 40 + HB3 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 54 + HB2 ASN 54 OK 90 90 100 100 1.8-1.8 1.8=100 HE3 LYS 114 - HB2 ASN 54 far 0 88 0 - 4.2-14.8 HB3 ASP 41 - HB3 ASP 40 far 0 63 0 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 887 from cnoeabs.peaks (2.75, 2.75, 39.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 40 + HB3 ASP 40 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 90 90 - 100 Peak 889 from cnoeabs.peaks (7.38, 4.46, 57.45 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 41 + HA ASP 41 OK 100 100 100 100 2.7-2.9 2.9=100 QD PHE 43 - HA ASP 41 far 6 63 10 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 890 from cnoeabs.peaks (4.46, 4.46, 57.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HA ASP 41 OK 100 100 - 100 HA SER 103 + HA SER 103 OK 67 67 - 100 Peak 891 from cnoeabs.peaks (2.77, 4.46, 57.45 ppm; 3.53 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 ASP 41 + HA ASP 41 OK 65 65 100 100 2.8-3.0 3.0=100 HB3 ASP 40 + HA ASP 41 OK 53 87 85 72 3.8-5.6 6296/2.9=25, ~6295=19...(13) HB3 PHE 43 - HA ASP 41 far 0 68 0 - 5.5-7.5 HB3 TYR 119 - HA ASP 41 far 0 97 0 - 7.7-10.9 HG3 GLN 111 - HA SER 103 far 0 68 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 892 from cnoeabs.peaks (2.80, 4.46, 57.45 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 65 65 100 100 2.4-2.9 3.0=100 HB2 ASP 40 - HA ASP 41 poor 16 63 25 - 4.0-5.6 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 7.7-10.9 HG3 GLN 111 - HA SER 103 far 0 54 0 - 8.1-12.9 HB2 ASN 139 - HA SER 103 far 0 45 0 - 8.3-16.3 HB3 ASN 139 - HA SER 103 far 0 70 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 893 from cnoeabs.peaks (8.64, 4.46, 57.45 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA ASP 41 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 894 from cnoeabs.peaks (7.82, 4.46, 57.45 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.96: * H SER 44 + HA ASP 41 OK 96 100 100 96 3.5-4.0 6341=50, 6342/3.6=44...(13) H THR 110 - HA SER 103 far 0 69 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 895 from cnoeabs.peaks (4.16, 4.46, 57.45 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.99: HB3 SER 44 + HA ASP 41 OK 91 100 100 91 3.3-5.3 3.9/894=44, 1.8/999=21...(19) * HB2 SER 44 + HA ASP 41 OK 87 100 100 87 2.4-5.0 3.9/894=44, 1005=25...(14) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.5-7.0 HA TRP 88 - HA SER 103 far 0 66 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 896 from cnoeabs.peaks (4.16, 4.46, 57.45 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.99: * HB3 SER 44 + HA ASP 41 OK 91 100 100 91 3.3-5.3 3.9/894=44, 1.8/999=21...(19) HB2 SER 44 + HA ASP 41 OK 87 100 100 87 2.4-5.0 3.9/894=44, 1005=25...(14) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.5-7.0 HA TRP 88 - HA SER 103 far 0 66 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 897 from cnoeabs.peaks (4.17, 2.77, 41.76 ppm; 5.29 A): 7 out of 17 assignments used, quality = 1.00: * HA PHE 38 + HB2 ASP 41 OK 93 100 100 93 3.4-5.1 795/3.8=74, 797/1.8=37...(8) HB2 SER 44 + HB2 ASP 41 OK 91 98 95 98 4.6-7.0 896/3.0=42, ~896=34...(18) HA TRP 88 + HE3 LYS 76 OK 81 92 100 88 3.2-6.1 8976/8973=31...(15) HA LYS 76 + HE3 LYS 76 OK 76 76 100 100 4.3-6.3 2296/3.0=85, 2307/3.0=84...(30) HA TRP 88 + HE2 LYS 76 OK 69 80 100 86 4.2-6.6 8976/8973=29...(15) HA LYS 76 + HE2 LYS 76 OK 65 65 100 100 3.3-5.3 2296/3.0=85, 2307/3.0=84...(30) HB3 SER 44 + HB2 ASP 41 OK 34 98 35 98 5.5-8.0 896/3.0=44, ~896=33...(18) HG1 THR 74 - HE3 LYS 76 far 9 92 10 - 6.2-9.3 HG1 THR 74 - HE2 LYS 76 far 0 80 0 - 7.3-10.2 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 8.2-8.8 HA PHE 43 - HE2 LYS 114 far 0 38 0 - 8.4-12.4 HA LEU 126 - HE3 LYS 76 far 0 71 0 - 8.5-14.3 HA GLU 120 - HE2 LYS 114 far 0 73 0 - 8.5-16.2 HA PHE 67 - HB2 ASP 41 far 0 71 0 - 8.9-14.5 HA LEU 126 - HE2 LYS 76 far 0 60 0 - 9.1-15.2 HA GLU 120 - HB2 ASP 41 far 0 99 0 - 9.2-13.1 HA LEU 64 - HE2 LYS 114 far 0 75 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (7.38, 2.77, 41.76 ppm; 4.15 A): 4 out of 7 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.1-3.6 3.8=100 H LYS 114 + HE2 LYS 114 OK 73 73 100 100 1.8-4.9 7409/3.0=62, 3.0/3738=60...(36) H GLY 77 + HE3 LYS 76 OK 25 75 45 75 3.9-6.8 6827/3.0=23, 3.6/2247=20...(10) H GLY 77 + HE2 LYS 76 OK 21 63 45 75 3.7-7.3 6827/3.0=23, 3.6/2247=20...(10) QD PHE 43 - HB2 ASP 41 far 0 63 0 - 6.4-8.0 H ARG 49 - HE2 LYS 114 far 0 72 0 - 8.0-11.8 QD PHE 43 - HE2 LYS 114 far 0 40 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 899 from cnoeabs.peaks (4.46, 2.77, 41.76 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.4-2.9 3.0=100 HA ASP 137 - HE2 LYS 114 far 0 75 0 - 6.2-13.6 HA SER 44 - HB2 ASP 41 far 0 97 0 - 7.5-8.8 HA ASN 84 - HE3 LYS 76 far 0 57 0 - 7.6-12.0 HA ASN 84 - HE2 LYS 76 far 0 48 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 900 from cnoeabs.peaks (2.77, 2.77, 41.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 41 + HB2 ASP 41 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 87 87 - 100 HE2 LYS 76 + HE2 LYS 76 OK 70 70 - 100 HE2 LYS 114 + HE2 LYS 114 OK 66 66 - 100 Peak 901 from cnoeabs.peaks (2.80, 2.77, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB2 ASP 41 + HB2 ASP 41 OK 65 65 - 100 Reference assignment not found: HB3 ASP 41 - HB2 ASP 41 Peak 903 from cnoeabs.peaks (4.17, 2.80, 41.76 ppm; 4.99 A): 3 out of 6 assignments used, quality = 1.00: HB2 SER 44 + HB3 ASP 41 OK 95 98 100 97 4.3-6.0 896/3.0=40, ~896=31...(18) * HA PHE 38 + HB3 ASP 41 OK 92 100 100 92 3.4-5.9 795/3.8=68, 797=41...(9) HB3 SER 44 + HB3 ASP 41 OK 38 98 40 97 4.7-7.6 896/3.0=41, ~896=30...(17) HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.6-8.0 HA GLU 120 - HB3 ASP 41 far 0 99 0 - 7.7-12.3 HA PHE 67 - HB3 ASP 41 far 0 71 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 904 from cnoeabs.peaks (7.38, 2.80, 41.76 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.6-3.4 3.8=100 QD PHE 43 - HB3 ASP 41 far 0 63 0 - 6.1-7.8 H ARG 49 - HB3 ASP 41 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 905 from cnoeabs.peaks (4.46, 2.80, 41.76 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 97 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 906 from cnoeabs.peaks (2.77, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB3 ASP 41 + HB3 ASP 41 OK 65 65 - 100 Reference assignment not found: HB2 ASP 41 - HB3 ASP 41 Peak 907 from cnoeabs.peaks (2.80, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 41 + HB3 ASP 41 OK 100 100 - 100 Peak 908 from cnoeabs.peaks (8.64, 2.80, 41.76 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HB3 ASP 41 OK 100 100 100 100 2.4-3.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 909 from cnoeabs.peaks (8.64, 3.45, 57.70 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA LEU 42 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 910 from cnoeabs.peaks (3.45, 3.45, 57.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 42 + HA LEU 42 OK 100 100 - 100 Peak 911 from cnoeabs.peaks (-0.23, 3.45, 57.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 912 from cnoeabs.peaks (0.87, 3.45, 57.70 ppm; 4.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 64 - HA LEU 42 far 0 98 0 - 9.5-14.9 QG2 ILE 136 - HA LEU 42 far 0 93 0 - 9.7-15.8 QG2 ILE 56 - HA LEU 42 far 0 100 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 913 from cnoeabs.peaks (0.81, 3.45, 57.70 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-3.9 3.7=100 QD2 LEU 126 - HA LEU 42 far 0 71 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 914 from cnoeabs.peaks (0.52, 3.45, 57.70 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 42 + HA LEU 42 OK 99 100 100 99 1.6-3.7 3.9=74, 6329/3.6=36...(20) Violated in 1 structures by 0.01 A. Peak 915 from cnoeabs.peaks (0.31, 3.45, 57.70 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HA LEU 42 OK 100 100 100 100 2.2-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 916 from cnoeabs.peaks (8.76, 3.45, 57.70 ppm; 5.85 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + HA LEU 42 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 917 from cnoeabs.peaks (8.80, 3.45, 57.70 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HA LEU 42 OK 100 100 100 100 3.0-3.9 3.5/918=85, 6359/3.6=67...(13) Violated in 0 structures by 0.00 A. Peak 918 from cnoeabs.peaks (3.51, 3.45, 57.70 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.94: * HB2 PHE 45 + HA LEU 42 OK 94 100 100 94 2.1-5.4 1022=52, 2.4/10746=37...(11) Violated in 6 structures by 0.11 A. Peak 919 from cnoeabs.peaks (3.46, 3.45, 57.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HA LEU 42 + HA LEU 42 OK 93 93 - 100 Reference assignment not found: HB3 PHE 45 - HA LEU 42 Peak 921 from cnoeabs.peaks (8.64, -0.23, 40.39 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.0-2.8 3.8=100 H ILE 56 - HB2 LEU 42 far 0 81 0 - 8.7-15.6 H LEU 69 - HB2 LEU 42 far 0 100 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 922 from cnoeabs.peaks (3.45, -0.23, 40.39 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 45 + HB2 LEU 42 OK 83 92 90 100 4.7-8.8 ~918=90, ~918=84...(20) HB2 TYR 117 - HB2 LEU 42 far 5 100 5 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 923 from cnoeabs.peaks (-0.23, -0.23, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB2 LEU 42 OK 100 100 - 100 Peak 924 from cnoeabs.peaks (0.87, -0.23, 40.39 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 64 - HB2 LEU 42 far 0 98 0 - 7.7-13.1 QG2 ILE 56 - HB2 LEU 42 far 0 100 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 925 from cnoeabs.peaks (0.81, -0.23, 40.39 ppm; 6.15 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 126 - HB2 LEU 42 far 0 71 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 926 from cnoeabs.peaks (0.52, -0.23, 40.39 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 927 from cnoeabs.peaks (0.31, -0.23, 40.39 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 932 from cnoeabs.peaks (-0.23, 0.87, 40.39 ppm; 6.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 933 from cnoeabs.peaks (0.87, 0.87, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HB3 LEU 42 OK 100 100 - 100 Peak 934 from cnoeabs.peaks (0.81, 0.87, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 126 - HB3 LEU 42 far 0 71 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 935 from cnoeabs.peaks (0.52, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 936 from cnoeabs.peaks (0.31, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 938 from cnoeabs.peaks (8.64, 0.81, 26.98 ppm; 4.37 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 3.9-4.7 6314=93, 3.8/934=80...(10) H LEU 69 + QD1 LEU 95 OK 89 99 90 99 2.8-6.0 2.9/9066=70, 8466/2.1=59...(22) H ILE 56 - HG LEU 42 far 0 81 0 - 7.8-14.4 H LEU 69 - HG LEU 42 far 0 100 0 - 7.8-13.0 H ILE 56 - QD1 LEU 95 far 0 79 0 - 8.6-12.6 Violated in 1 structures by 0.00 A. Peak 939 from cnoeabs.peaks (3.45, 0.81, 26.98 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HA LEU 42 + HG LEU 42 OK 100 100 100 100 2.3-3.9 3.7=100 HB3 PHE 45 + HG LEU 42 OK 87 92 95 100 3.7-8.8 ~8161=92, ~8161=89...(10) HB2 TYR 117 + HG LEU 42 OK 80 100 85 94 5.7-8.9 ~8158=68, ~8158=38...(7) HD2 PRO 98 + QD1 LEU 95 OK 64 77 90 92 3.5-9.4 4.8/10096=47...(9) Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (0.87, 0.81, 26.98 ppm; 2.54 A): 4 out of 13 assignments used, quality = 1.00: * HB3 LEU 42 + HG LEU 42 OK 100 100 100 100 2.2-3.0 934=100, 3.8/6314=15...(7) QD1 LEU 97 + QD1 LEU 95 OK 57 94 75 80 1.4-6.4 9116/9067=21, 3228=15...(25) QD1 LEU 64 + QD1 LEU 95 OK 48 97 95 52 1.5-6.1 10627/2.1=10, 2.1/9074=8...(19) QD2 LEU 97 + QD1 LEU 95 OK 29 77 60 63 2.6-6.9 2.1/3162=13...(21) QG2 ILE 56 - QD1 LEU 95 far 0 99 0 - 4.1-7.8 QD1 ILE 101 - QD1 LEU 95 far 0 87 0 - 4.5-7.7 QG2 ILE 101 - QD1 LEU 95 far 0 92 0 - 6.0-8.2 QG2 ILE 83 - QD1 LEU 95 far 0 93 0 - 6.3-12.0 QD1 LEU 64 - HG LEU 42 far 0 98 0 - 6.7-13.6 QG2 ILE 56 - HG LEU 42 far 0 100 0 - 7.3-12.5 QG2 ILE 136 - QD1 LEU 95 far 0 92 0 - 7.3-13.1 QG2 VAL 80 - QD1 LEU 95 far 0 69 0 - 7.9-13.5 QG2 ILE 136 - HG LEU 42 far 0 93 0 - 8.3-13.5 Violated in 0 structures by 0.00 A. Peak 942 from cnoeabs.peaks (0.81, 0.81, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HG LEU 42 OK 100 100 - 100 QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 Peak 943 from cnoeabs.peaks (0.52, 0.81, 26.98 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 42 - QD1 LEU 95 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 944 from cnoeabs.peaks (0.31, 0.81, 26.98 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 91 + QD1 LEU 95 OK 32 91 45 78 3.2-7.5 9029/9074=19...(18) QD2 LEU 42 - QD1 LEU 95 far 0 100 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 946 from cnoeabs.peaks (8.64, 0.52, 22.80 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.3-4.4 4.4=100 H ILE 56 - QD1 LEU 42 far 0 81 0 - 7.1-13.4 H LEU 69 - QD1 LEU 42 far 0 100 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 947 from cnoeabs.peaks (3.45, 0.52, 22.80 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + QD1 LEU 42 OK 99 100 100 99 1.6-3.7 914=86, 3.6/6329=32...(18) HB3 PHE 45 + QD1 LEU 42 OK 47 92 60 85 2.9-6.1 2.4/8161=46...(13) HB2 TYR 117 - QD1 LEU 42 poor 19 100 40 48 3.5-6.4 3.0/8158=18, 1.8/8151=12...(10) Violated in 1 structures by 0.01 A. Peak 948 from cnoeabs.peaks (-0.23, 0.52, 22.80 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 949 from cnoeabs.peaks (0.87, 0.52, 22.80 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.9-3.2 3.2=100 QG2 ILE 56 - QD1 LEU 42 far 0 100 0 - 5.7-11.0 QD1 LEU 64 - QD1 LEU 42 far 0 98 0 - 7.1-10.7 QG2 ILE 136 - QD1 LEU 42 far 0 93 0 - 7.2-11.5 QG2 VAL 80 - QD1 LEU 42 far 0 71 0 - 8.2-10.3 QD1 LEU 97 - QD1 LEU 42 far 0 96 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 950 from cnoeabs.peaks (0.81, 0.52, 22.80 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QD1 LEU 42 far 0 71 0 - 6.0-10.9 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 951 from cnoeabs.peaks (0.52, 0.52, 22.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD1 LEU 42 OK 100 100 - 100 Peak 952 from cnoeabs.peaks (0.31, 0.52, 22.80 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 955 from cnoeabs.peaks (3.45, 0.31, 25.30 ppm; 6.34 A): 3 out of 3 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.2-4.0 3.8=100 HB3 PHE 45 + QD2 LEU 42 OK 78 92 85 100 2.5-8.2 ~8161=87, ~8161=84...(15) HB2 TYR 117 + QD2 LEU 42 OK 77 100 85 91 5.2-8.5 ~8158=61, ~8158=34...(8) Violated in 0 structures by 0.00 A. Peak 956 from cnoeabs.peaks (-0.23, 0.31, 25.30 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD2 LEU 42 OK 100 100 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 957 from cnoeabs.peaks (0.87, 0.31, 25.30 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 5 100 5 - 5.4-9.5 QD1 LEU 64 - QD2 LEU 42 far 0 98 0 - 6.4-10.3 QG2 ILE 136 - QD2 LEU 42 far 0 93 0 - 8.3-12.6 QG2 VAL 80 - QD2 LEU 42 far 0 71 0 - 8.6-11.1 QD1 LEU 97 - QD2 LEU 42 far 0 96 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 958 from cnoeabs.peaks (0.81, 0.31, 25.30 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QD2 LEU 42 far 0 71 0 - 5.8-10.0 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 959 from cnoeabs.peaks (0.52, 0.31, 25.30 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD2 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 960 from cnoeabs.peaks (0.31, 0.31, 25.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD2 LEU 42 OK 100 100 - 100 Peak 962 from cnoeabs.peaks (8.76, 4.20, 61.03 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 43 + HA PHE 43 OK 100 100 100 100 2.6-2.7 2.8=100 H PHE 43 - HA PHE 45 far 0 57 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 963 from cnoeabs.peaks (4.20, 4.20, 61.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HA PHE 43 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 65 65 - 100 HA PHE 45 + HA PHE 45 OK 41 41 - 100 Peak 964 from cnoeabs.peaks (2.69, 4.20, 61.03 ppm; 6.02 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 43 + HA PHE 43 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 TYR 115 + HA PHE 43 OK 83 100 100 83 4.3-7.0 5569/3.1=29...(15) HB3 ASP 13 - HA ILE 101 far 4 76 5 - 6.1-16.8 HB2 PHE 43 - HA PHE 45 far 0 57 0 - 7.6-8.1 HB3 TYR 115 - HA PHE 45 far 0 56 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 965 from cnoeabs.peaks (2.74, 4.20, 61.03 ppm; 5.04 A): 3 out of 16 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 MET 46 + HA PHE 43 OK 70 71 100 99 2.6-4.1 1.8/971=83, 4.2/10486=58...(17) HB3 MET 46 + HA PHE 45 OK 30 33 100 89 5.5-6.0 ~8172=38, ~10682=36...(11) HB2 PHE 38 - HA PHE 43 far 4 89 5 - 5.9-11.6 HB2 ASP 41 - HA PHE 45 far 0 32 0 - 7.3-9.4 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 7.5-9.9 HB3 ASP 40 - HA PHE 43 far 0 99 0 - 7.5-8.9 HB3 PHE 43 - HA PHE 45 far 0 57 0 - 7.7-8.5 HB2 ASP 41 - HA PHE 43 far 0 68 0 - 8.2-8.8 HE2 LYS 114 - HA PHE 43 far 0 95 0 - 8.4-12.4 HB2 ASN 96 - HA ILE 101 far 0 73 0 - 8.8-14.9 HB3 GLU 120 - HA PHE 43 far 0 83 0 - 8.9-15.0 HB3 TYR 70 - HA PHE 43 far 0 89 0 - 9.0-13.6 HB2 PHE 38 - HA PHE 45 far 0 45 0 - 9.1-14.6 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.5-11.9 HE2 LYS 114 - HA PHE 45 far 0 49 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 966 from cnoeabs.peaks (7.35, 4.20, 61.03 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 43 + HA PHE 43 OK 100 100 100 100 1.6-3.1 3.1=100 H ASP 41 - HA PHE 43 far 0 65 0 - 6.9-7.6 QD PHE 43 - HA PHE 45 far 0 57 0 - 8.1-8.6 H ASP 41 - HA PHE 45 far 0 30 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 970 from cnoeabs.peaks (8.54, 4.20, 61.03 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: * H MET 46 + HA PHE 43 OK 100 100 100 100 3.7-4.2 6355/3.6=65, 4.0/971=56...(21) H MET 46 + HA PHE 45 OK 57 57 100 100 3.4-3.5 3.6=100 H LYS 48 + HA PHE 45 OK 25 26 100 97 3.5-3.8 4.9/10671=39, 6431=32...(21) H LYS 48 - HA PHE 43 far 3 57 5 - 5.6-7.5 H LEU 108 - HA ILE 101 far 0 43 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (2.19, 4.20, 61.03 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB2 MET 46 + HA PHE 43 OK 100 100 100 100 4.0-4.8 1084/10486=93...(20) HB2 MET 46 + HA PHE 45 OK 56 57 100 99 6.4-6.6 ~8172=68, ~10682=65...(12) HB3 PRO 12 - HA ILE 101 poor 11 53 20 - 7.3-18.7 HB3 PRO 57 - HA ILE 101 far 0 70 0 - 8.4-14.4 HB2 GLN 25 - HA PHE 43 far 0 63 0 - 9.5-18.0 Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (2.72, 4.20, 61.03 ppm; 5.19 A): 4 out of 12 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 2.6-4.1 1.8/971=86, 4.2/10486=61...(19) HB3 PHE 43 + HA PHE 43 OK 71 71 100 100 2.4-3.0 3.0=100 HB3 MET 46 + HA PHE 45 OK 52 57 100 91 5.5-6.0 ~8172=40, ~10682=39...(14) HB3 TYR 115 + HA PHE 43 OK 41 57 95 75 4.3-7.0 1085/10486=25, ~3842=18...(15) HB2 PHE 38 - HA PHE 43 far 5 99 5 - 5.9-11.6 HB2 ASN 54 - HA PHE 43 far 0 60 0 - 7.5-9.9 HB3 PHE 43 - HA PHE 45 far 0 33 0 - 7.7-8.5 HB3 TYR 115 - HA PHE 45 far 0 26 0 - 7.7-12.5 HB2 ASN 96 - HA ILE 101 far 0 62 0 - 8.8-14.9 HB3 GLU 120 - HA PHE 43 far 0 100 0 - 8.9-15.0 HB3 TYR 70 - HA PHE 43 far 0 99 0 - 9.0-13.6 HB2 PHE 38 - HA PHE 45 far 0 54 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 976 from cnoeabs.peaks (2.69, 2.69, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 43 + HB2 PHE 43 OK 100 100 - 100 Peak 977 from cnoeabs.peaks (2.74, 2.69, 36.36 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + HB2 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 40 - HB2 PHE 43 far 10 99 10 - 4.9-7.3 HB3 MET 46 - HB2 PHE 43 far 4 71 5 - 5.3-6.9 HB2 ASP 41 - HB2 PHE 43 far 0 68 0 - 6.6-8.4 HB2 PHE 38 - HB2 PHE 43 far 0 89 0 - 7.0-11.4 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 984 from cnoeabs.peaks (4.20, 2.74, 36.36 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HB3 PHE 43 OK 100 100 100 100 2.4-3.0 3.0=100 HA PHE 45 + HB3 PHE 43 OK 69 83 85 97 7.7-8.5 ~6360=40, ~6365=33...(18) HA PHE 38 - HB3 PHE 43 far 6 60 10 - 5.9-10.8 Violated in 0 structures by 0.00 A. Peak 985 from cnoeabs.peaks (2.69, 2.74, 36.36 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + HB3 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB3 PHE 43 far 0 100 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 986 from cnoeabs.peaks (2.74, 2.74, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 43 + HB3 PHE 43 OK 100 100 - 100 Peak 991 from cnoeabs.peaks (7.82, 4.47, 61.36 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + HA SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 55 - HA SER 44 far 0 73 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 992 from cnoeabs.peaks (4.47, 4.47, 61.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 993 from cnoeabs.peaks (4.16, 4.47, 61.36 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 38 - HA SER 44 far 0 98 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 994 from cnoeabs.peaks (4.16, 4.47, 61.36 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 38 - HA SER 44 far 0 98 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 995 from cnoeabs.peaks (8.80, 4.47, 61.36 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HA SER 44 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 996 from cnoeabs.peaks (7.99, 4.47, 61.36 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA SER 44 OK 100 100 100 100 3.2-4.2 6395=100, 6434/6430=64...(12) H THR 51 - HA SER 44 far 0 76 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 997 from cnoeabs.peaks (2.36, 4.47, 61.36 ppm; 4.09 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 99 100 100 99 2.7-4.6 1099=66, 1.8/1109=55...(15) HB3 GLN 47 + HA SER 44 OK 73 78 95 98 2.7-5.7 1.8/1099=60, 4.0/6395=50...(13) HG2 MET 46 + HA SER 44 OK 25 57 80 54 4.1-6.4 6402/6395=15, 9817=14...(11) HE2 LYS 123 - HA SER 44 far 0 99 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 998 from cnoeabs.peaks (2.33, 4.47, 61.36 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 47 + HA SER 44 OK 100 100 100 100 2.7-5.7 1109=90, 1.8/1099=80...(13) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 2.7-4.6 1.8/1109=75, 1099=68...(11) HE2 LYS 123 - HA SER 44 far 0 90 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 999 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-3.0 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 2.6-3.0 3.0=100 * HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.4-5.0 896=39, 894/3.9=38...(14) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.3-5.3 896=40, 894/3.9=38...(19) Violated in 0 structures by 0.00 A. Peak 1000 from cnoeabs.peaks (7.82, 4.16, 62.87 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HB2 SER 44 OK 95 100 100 95 2.1-3.5 3.9=69, 6352/1.8=38...(16) H SER 44 + HB3 SER 44 OK 94 100 100 94 2.2-3.6 3.9=69, 6353/1.8=38...(14) Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 * HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 86 97 100 88 2.4-5.0 896=37, 894/3.9=36...(14) HA ASP 41 + HB3 SER 44 OK 66 97 75 91 3.3-5.3 896=39, 894/3.9=36...(19) Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1003 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB3 SER 44 - HB2 SER 44 Peak 1004 from cnoeabs.peaks (8.80, 4.16, 62.87 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HB2 SER 44 OK 97 100 100 97 2.0-3.2 4.6=61, 6363/1.8=35...(12) H PHE 45 + HB3 SER 44 OK 96 100 100 96 2.7-3.9 4.6=61, 6363/1.8=35...(12) Violated in 0 structures by 0.00 A. Peak 1005 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-3.0 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 2.6-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 89 100 100 89 2.4-5.0 896=39, 894/3.9=38...(14) * HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.3-5.3 896=40, 894/3.9=38...(19) Violated in 0 structures by 0.00 A. Peak 1006 from cnoeabs.peaks (7.82, 4.16, 62.87 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: H SER 44 + HB2 SER 44 OK 95 100 100 95 2.1-3.5 3.9=69, 6352/1.8=38...(16) * H SER 44 + HB3 SER 44 OK 94 100 100 94 2.2-3.6 3.9=69, 6353/1.8=38...(14) Violated in 0 structures by 0.00 A. Peak 1007 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 86 97 100 88 2.4-5.0 896=37, 894/3.9=36...(14) HA ASP 41 + HB3 SER 44 OK 66 97 75 91 3.3-5.3 896=39, 894/3.9=36...(19) Violated in 0 structures by 0.00 A. Peak 1008 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB2 SER 44 - HB3 SER 44 Peak 1009 from cnoeabs.peaks (4.16, 4.16, 62.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1010 from cnoeabs.peaks (8.80, 4.16, 62.87 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: H PHE 45 + HB2 SER 44 OK 97 100 100 97 2.0-3.2 4.6=61, 6363/1.8=35...(12) * H PHE 45 + HB3 SER 44 OK 96 100 100 96 2.7-3.9 4.6=61, 6363/1.8=35...(12) Violated in 0 structures by 0.00 A. Peak 1011 from cnoeabs.peaks (8.80, 4.22, 60.96 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HA PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 45 + HA PHE 43 OK 25 57 55 81 4.7-5.6 6338/2.8=30, 6365=28...(13) Violated in 0 structures by 0.00 A. Peak 1012 from cnoeabs.peaks (4.22, 4.22, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 45 + HA PHE 45 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 41 41 - 100 Peak 1013 from cnoeabs.peaks (3.51, 4.22, 60.96 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 45 + HA PHE 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 45 - HA PHE 43 far 0 57 0 - 5.4-7.7 HD3 PRO 52 - HA PHE 43 far 0 38 0 - 7.9-9.6 HD3 PRO 52 - HA PHE 45 far 0 78 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 1014 from cnoeabs.peaks (3.46, 4.22, 60.96 ppm; 3.89 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 42 + HA PHE 45 OK 48 93 60 86 4.9-6.2 918/3.0=48, 917/2.8=29...(7) HA LEU 42 + HA PHE 43 OK 46 48 100 95 4.8-5.0 4.9=50, ~6324=27...(16) HB3 PHE 45 - HA PHE 43 far 0 57 0 - 5.5-8.3 HB2 TYR 117 - HA PHE 43 far 0 51 0 - 6.9-10.9 HB2 TYR 117 - HA PHE 45 far 0 97 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 1015 from cnoeabs.peaks (7.23, 4.22, 60.96 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.99: * QD PHE 45 + HA PHE 45 OK 99 99 100 100 2.4-3.6 3.1=100 HE3 TRP 17 - HA ILE 101 far 5 93 5 - 4.7-20.8 QD PHE 45 - HA PHE 43 far 0 54 0 - 5.0-7.2 HZ PHE 106 - HA ILE 101 far 0 91 0 - 7.2-13.0 QD TYR 27 - HA PHE 43 far 0 29 0 - 8.8-14.4 Violated in 2 structures by 0.01 A. Peak 1018 from cnoeabs.peaks (8.54, 4.22, 60.96 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * H MET 46 + HA PHE 45 OK 100 100 100 100 3.4-3.5 3.6=100 H MET 46 + HA PHE 43 OK 56 57 100 99 3.7-4.2 6355/3.6=49, 6379=35...(22) H LYS 48 + HA PHE 45 OK 56 57 100 97 3.5-3.8 6431=37, 4.9/10671=33...(21) H LYS 48 - HA PHE 43 far 1 26 5 - 5.6-7.5 H LEU 108 - HA ILE 101 far 0 63 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1019 from cnoeabs.peaks (8.51, 4.22, 60.96 ppm; 4.27 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 48 + HA PHE 45 OK 100 100 100 100 3.5-3.8 6431=86, 1183/10671=44...(18) H MET 46 + HA PHE 45 OK 57 57 100 100 3.4-3.5 3.6=100 H MET 46 + HA PHE 43 OK 25 26 100 96 3.7-4.2 6355/3.6=28, 3.0/6365=26...(20) H LYS 48 - HA PHE 43 far 3 57 5 - 5.6-7.5 H LEU 108 - HA ILE 101 far 0 99 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: HB3 LYS 48 + HA PHE 45 OK 94 99 100 95 2.8-4.3 3.8/6431=37, 1148=36...(14) * HB2 LYS 48 + HA PHE 45 OK 94 100 100 94 3.1-4.9 3.8/6431=37, 1148=37...(11) HB3 LYS 48 - HA PHE 43 far 0 55 0 - 7.6-10.1 HB2 LYS 48 - HA PHE 43 far 0 57 0 - 8.6-10.5 HB3 GLN 111 - HA PHE 43 far 0 27 0 - 8.8-12.3 HB2 LYS 93 - HA ILE 101 far 0 65 0 - 9.2-16.3 HB3 LYS 93 - HA ILE 101 far 0 75 0 - 9.3-16.1 HG LEU 69 - HA PHE 43 far 0 53 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1021 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 3.77 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LYS 48 + HA PHE 45 OK 95 100 100 95 2.8-4.3 3.8/6431=38...(14) HB2 LYS 48 + HA PHE 45 OK 94 99 100 95 3.1-4.9 3.8/6431=38...(11) HB ILE 101 + HA ILE 101 OK 65 65 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 7.6-10.1 HB2 LYS 48 - HA PHE 43 far 0 55 0 - 8.6-10.5 HB3 ARG 89 - HA ILE 101 far 0 68 0 - 8.6-13.5 HB3 GLN 111 - HA PHE 43 far 0 36 0 - 8.8-12.3 HB3 LYS 93 - HA ILE 101 far 0 87 0 - 9.3-16.1 HG LEU 69 - HA PHE 43 far 0 47 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1022 from cnoeabs.peaks (3.45, 3.51, 38.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + HB2 PHE 45 OK 100 100 100 100 2.1-5.4 918=100, 10746/2.4=37...(11) HB3 PHE 45 + HB2 PHE 45 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 TYR 117 - HB2 PHE 45 far 0 100 0 - 6.4-11.3 Violated in 0 structures by 0.00 A. Peak 1023 from cnoeabs.peaks (8.80, 3.51, 38.81 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.1-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 1024 from cnoeabs.peaks (4.22, 3.51, 38.81 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 43 - HB2 PHE 45 poor 19 83 25 90 5.4-7.7 4.9/918=44, 3.6/11210=31...(11) Violated in 0 structures by 0.00 A. Peak 1025 from cnoeabs.peaks (3.51, 3.51, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB2 PHE 45 OK 100 100 - 100 Peak 1026 from cnoeabs.peaks (3.46, 3.51, 38.81 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + HB2 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 + HB2 PHE 45 OK 91 93 100 98 2.1-5.4 918=86, 10746/2.4=32...(11) HB2 TYR 117 - HB2 PHE 45 far 0 96 0 - 6.4-11.3 Violated in 0 structures by 0.00 A. Peak 1027 from cnoeabs.peaks (7.23, 3.51, 38.81 ppm; 5.70 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 45 + HB2 PHE 45 OK 99 99 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1031 from cnoeabs.peaks (3.45, 3.46, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 PHE 45 + HB3 PHE 45 OK 92 92 - 100 Reference assignment not found: HA LEU 42 - HB3 PHE 45 Peak 1032 from cnoeabs.peaks (8.80, 3.46, 38.81 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1033 from cnoeabs.peaks (4.22, 3.46, 38.81 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 43 + HB3 PHE 45 OK 25 83 35 88 5.5-8.3 6360/3.5=29, 3.6/6343=24...(12) Violated in 0 structures by 0.00 A. Peak 1034 from cnoeabs.peaks (3.51, 3.46, 38.81 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + HB3 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 52 - HB3 PHE 45 far 0 78 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 1035 from cnoeabs.peaks (3.46, 3.46, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 45 + HB3 PHE 45 OK 100 100 - 100 Peak 1036 from cnoeabs.peaks (7.23, 3.46, 38.81 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 45 + HB3 PHE 45 OK 99 99 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1040 from cnoeabs.peaks (8.54, 3.90, 57.09 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HA MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 48 + HA MET 46 OK 50 57 100 87 3.8-4.5 4.6/10681=36...(16) H CYS 121 - HA MET 46 far 0 100 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 1041 from cnoeabs.peaks (3.90, 3.90, 57.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HA MET 46 OK 100 100 - 100 Peak 1042 from cnoeabs.peaks (2.19, 3.90, 57.09 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 46 + HA MET 46 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 MET 113 - HA MET 46 far 0 100 0 - 7.1-10.7 HG2 PRO 129 - HA MET 46 far 0 87 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 1043 from cnoeabs.peaks (2.72, 3.90, 57.09 ppm; 5.14 A): 1 out of 8 assignments used, quality = 1.00: * HB3 MET 46 + HA MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 115 - HA MET 46 far 3 57 5 - 4.1-8.9 HB3 PHE 43 - HA MET 46 far 0 71 0 - 7.5-8.0 HB2 PHE 38 - HA MET 46 far 0 99 0 - 7.8-15.7 HB3 GLU 120 - HA MET 46 far 0 100 0 - 7.9-12.6 HG3 MET 113 - HA MET 46 far 0 63 0 - 8.0-11.8 HB3 CYS 121 - HA MET 46 far 0 97 0 - 9.3-14.7 HB3 TYR 70 - HA MET 46 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (2.39, 3.90, 57.09 ppm; 5.68 A): 3 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 3.4-4.2 4.1=100 QE MET 46 + HA MET 46 OK 60 60 100 100 1.9-4.7 5.2=100 HB2 GLN 47 + HA MET 46 OK 53 57 100 92 5.5-6.4 4.7/6433=30, 6402/3.6=25...(20) HB3 PRO 118 - HA MET 46 poor 8 57 35 40 5.0-9.9 2.3/11504=28...(4) Violated in 0 structures by 0.00 A. Peak 1045 from cnoeabs.peaks (3.22, 3.90, 57.09 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 2.8-4.2 4.1=100 HB3 TYR 117 + HA MET 46 OK 72 100 90 80 3.7-7.8 11600=37, 10462/10501=28...(10) HD3 ARG 140 - HA MET 46 far 5 100 5 - 7.1-16.6 HD2 ARG 140 - HA MET 46 far 5 99 5 - 6.8-16.9 Violated in 0 structures by 0.00 A. Peak 1046 from cnoeabs.peaks (2.42, 3.90, 57.09 ppm; 5.26 A): 4 out of 7 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 1.9-4.7 5.2=100 HG2 MET 46 + HA MET 46 OK 60 60 100 100 3.4-4.2 4.1=100 HG2 GLN 47 + HA MET 46 OK 59 99 65 92 5.3-7.6 1128/3.6=40, 4.9/6433=24...(19) HG3 GLN 47 + HA MET 46 OK 59 99 65 92 5.2-7.1 1119/3.6=40, 4.9/6433=24...(19) HB3 PRO 118 - HA MET 46 poor 20 100 20 - 5.0-9.9 HG2 GLN 133 - HA MET 46 far 0 100 0 - 7.5-14.2 HG3 GLN 133 - HA MET 46 far 0 100 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 1047 from cnoeabs.peaks (7.99, 3.90, 57.09 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA MET 46 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 51 + HA MET 46 OK 74 76 100 98 4.0-6.4 4.0/10501=57...(13) Violated in 0 structures by 0.00 A. Peak 1051 from cnoeabs.peaks (2.19, 2.19, 31.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 HB3 PRO 57 + HB3 PRO 57 OK 83 83 - 100 Peak 1052 from cnoeabs.peaks (2.72, 2.19, 31.86 ppm; 4.75 A): 2 out of 15 assignments used, quality = 1.00: * HB3 MET 46 + HB2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 + HB2 MET 46 OK 32 57 60 93 3.0-6.7 2.5/10704=32, ~4725=31...(16) HB2 PHE 38 - HB2 MET 46 far 5 99 5 - 6.1-15.5 HB3 TYR 115 - HB3 PRO 57 far 5 46 10 - 4.7-10.0 HB2 ASN 96 - HB3 PRO 57 far 4 74 5 - 5.8-17.2 HB3 PHE 43 - HB2 MET 46 far 4 71 5 - 6.1-7.1 HG3 MET 113 - HB2 MET 46 far 0 63 0 - 7.4-11.1 HB3 GLU 120 - HB2 MET 46 far 0 100 0 - 7.6-14.0 HB2 ASN 54 - HB3 PRO 57 far 0 48 0 - 8.0-12.0 HB3 TYR 70 - HB3 PRO 57 far 0 86 0 - 8.2-15.0 HB3 TYR 70 - HB2 MET 46 far 0 99 0 - 8.7-12.7 HB2 ASN 54 - HB2 MET 46 far 0 60 0 - 9.2-11.9 HG3 MET 113 - HB3 PRO 57 far 0 50 0 - 9.4-14.2 HB3 ASP 16 - HB3 PRO 57 far 0 62 0 - 9.6-16.5 HB3 CYS 121 - HB2 MET 46 far 0 97 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (2.39, 2.19, 31.86 ppm; 4.21 A): 4 out of 12 assignments used, quality = 1.00: * HG2 MET 46 + HB2 MET 46 OK 100 100 100 100 2.5-3.0 3.0=100 QE MET 46 + HB2 MET 46 OK 60 60 100 100 1.6-4.1 4.2=100 HB2 GLN 47 + HB2 MET 46 OK 29 57 60 84 5.0-6.4 4.0/6400=50, 1062/1.8=13...(22) HG3 MET 59 + HB3 PRO 57 OK 22 89 40 61 3.2-8.6 ~1636=10, 1628/2.3=9...(18) HG2 MET 59 - HB3 PRO 57 poor 14 88 25 62 4.5-8.8 ~1636=10, ~1540=9...(16) HB3 PRO 118 - HB2 MET 46 far 0 57 0 - 6.5-11.0 QE MET 46 - HB3 PRO 57 far 0 48 0 - 7.3-11.4 HG2 GLN 25 - HB3 PRO 57 far 0 89 0 - 7.5-16.1 HG3 GLN 25 - HB3 PRO 57 far 0 81 0 - 7.8-17.6 HG3 MET 11 - HB3 PRO 57 far 0 81 0 - 8.3-21.2 HG2 MET 46 - HB3 PRO 57 far 0 90 0 - 9.7-14.1 HB ILE 91 - HB3 PRO 57 far 0 89 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1055 from cnoeabs.peaks (2.42, 2.19, 31.86 ppm; 4.95 A): 3 out of 14 assignments used, quality = 1.00: * QE MET 46 + HB2 MET 46 OK 100 100 100 100 1.6-4.1 4.2=100 HG2 MET 46 + HB2 MET 46 OK 60 60 100 100 2.5-3.0 3.0=100 HG2 GLN 47 + HB2 MET 46 OK 32 99 35 92 5.1-7.9 4.9/6400=55, 6390/4.0=13...(22) HG3 GLN 47 - HB2 MET 46 poor 20 99 20 - 5.3-7.8 HG3 MET 59 - HB3 PRO 57 poor 17 46 55 69 3.2-8.6 ~1636=15, ~1540=12...(17) HB3 PRO 118 - HB2 MET 46 far 0 100 0 - 6.5-11.0 HG2 MET 11 - HB3 PRO 57 far 0 62 0 - 6.7-20.0 QE MET 46 - HB3 PRO 57 far 0 90 0 - 7.3-11.4 HG2 GLN 25 - HB3 PRO 57 far 0 46 0 - 7.5-16.1 HG3 GLN 25 - HB3 PRO 57 far 0 76 0 - 7.8-17.6 HG2 GLN 133 - HB2 MET 46 far 0 100 0 - 8.4-15.1 HG3 GLN 133 - HB2 MET 46 far 0 100 0 - 8.8-15.2 HG2 MET 46 - HB3 PRO 57 far 0 48 0 - 9.7-14.1 HB ILE 91 - HB3 PRO 57 far 0 46 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1058 from cnoeabs.peaks (8.54, 2.72, 31.86 ppm; 5.54 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HB3 MET 46 OK 100 100 100 100 2.2-2.9 4.0=100 H LYS 48 + HB3 MET 46 OK 48 57 100 83 4.5-6.0 6434/4.6=34, 1040/3.0=30...(10) H CYS 121 - HB3 MET 46 far 0 100 0 - 8.1-14.1 Violated in 0 structures by 0.00 A. Peak 1059 from cnoeabs.peaks (3.90, 2.72, 31.86 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HB3 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 112 - HB3 MET 46 far 5 97 5 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 1060 from cnoeabs.peaks (2.19, 2.72, 31.86 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HB3 MET 46 far 0 100 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 1061 from cnoeabs.peaks (2.72, 2.72, 31.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 46 + HB3 MET 46 OK 100 100 - 100 Peak 1062 from cnoeabs.peaks (2.39, 2.72, 31.86 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 46 + HB3 MET 46 OK 60 60 100 100 2.0-4.2 4.2=100 HB2 GLN 47 + HB3 MET 46 OK 45 57 95 82 4.0-6.5 6402/4.6=17, 6388/4.0=14...(25) HB3 PRO 118 - HB3 MET 46 far 3 57 5 - 6.0-12.4 Violated in 0 structures by 0.00 A. Peak 1064 from cnoeabs.peaks (2.42, 2.72, 31.86 ppm; 4.96 A): 4 out of 7 assignments used, quality = 1.00: * QE MET 46 + HB3 MET 46 OK 100 100 100 100 2.0-4.2 4.2=100 HG2 MET 46 + HB3 MET 46 OK 60 60 100 100 2.2-3.0 3.0=100 HG3 GLN 47 + HB3 MET 46 OK 43 99 50 88 3.7-8.2 1119/4.6=30...(23) HG2 GLN 47 + HB3 MET 46 OK 40 99 45 89 4.3-8.3 1128/4.6=30...(24) HB3 PRO 118 - HB3 MET 46 far 5 100 5 - 6.0-12.4 HG2 GLN 133 - HB3 MET 46 far 0 100 0 - 9.5-16.7 HG3 GLN 133 - HB3 MET 46 far 0 100 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (8.54, 2.39, 34.70 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HG2 MET 46 OK 100 100 100 100 1.7-3.7 9795/1.8=94, 5.1=78...(24) H LYS 48 + HG2 MET 46 OK 32 57 75 74 4.6-6.7 4.6/6402=28, 1040/4.1=19...(12) H CYS 121 - HG2 MET 46 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1067 from cnoeabs.peaks (3.90, 2.39, 34.70 ppm; 6.39 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HG2 MET 46 OK 100 100 100 100 3.4-4.2 4.1=100 HA TYR 112 - HG2 MET 46 far 14 97 15 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (2.19, 2.39, 34.70 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 46 + HG2 MET 46 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 113 - HG2 MET 46 far 0 100 0 - 8.7-11.4 HB3 PRO 57 - HG2 MET 46 far 0 97 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1069 from cnoeabs.peaks (2.72, 2.39, 34.70 ppm; 5.55 A): 3 out of 8 assignments used, quality = 1.00: * HB3 MET 46 + HG2 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 43 + HG2 MET 46 OK 71 71 100 100 4.1-5.2 ~971=48, ~10486=46...(27) HB3 TYR 115 + HG2 MET 46 OK 57 57 100 100 3.7-7.0 2.5/4725=66, ~10691=63...(28) HB2 PHE 38 - HG2 MET 46 far 10 99 10 - 6.9-12.9 HB3 GLU 120 - HG2 MET 46 far 0 100 0 - 7.7-13.5 HB2 ASN 54 - HG2 MET 46 far 0 60 0 - 8.6-10.5 HB3 TYR 70 - HG2 MET 46 far 0 99 0 - 8.7-13.0 HG3 MET 113 - HG2 MET 46 far 0 63 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 1070 from cnoeabs.peaks (2.39, 2.39, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 46 + HG2 MET 46 OK 100 100 - 100 Peak 1071 from cnoeabs.peaks (3.22, 2.39, 34.70 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HG3 MET 46 + HG2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 117 - HG2 MET 46 far 5 100 5 - 5.1-9.0 HD2 ARG 140 - HG2 MET 46 far 0 99 0 - 8.9-16.9 HD3 ARG 140 - HG2 MET 46 far 0 100 0 - 9.5-17.1 HD3 ARG 55 - HG2 MET 46 far 0 60 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1072 from cnoeabs.peaks (2.42, 2.39, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG2 MET 46 + HG2 MET 46 OK 60 60 - 100 Reference assignment not found: QE MET 46 - HG2 MET 46 Peak 1074 from cnoeabs.peaks (8.54, 3.22, 34.70 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * H MET 46 + HG3 MET 46 OK 100 100 100 100 1.7-3.9 9795=91, 1082/3.3=63...(24) H LYS 48 + HG3 MET 46 OK 29 57 65 78 4.2-6.9 4.6/6403=21, 1040/4.1=19...(13) H GLN 111 - HG3 MET 46 far 0 98 0 - 9.4-13.5 H CYS 121 - HG3 MET 46 far 0 100 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1075 from cnoeabs.peaks (3.90, 3.22, 34.70 ppm; 5.82 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HG3 MET 46 OK 100 100 100 100 2.8-4.2 4.1=100 HA TYR 112 - HG3 MET 46 poor 19 96 20 - 6.5-10.9 Violated in 0 structures by 0.00 A. Peak 1076 from cnoeabs.peaks (2.19, 3.22, 34.70 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HG3 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 113 - HG3 MET 46 far 0 100 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1077 from cnoeabs.peaks (2.72, 3.22, 34.70 ppm; 6.65 A): 3 out of 8 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 71 71 100 100 4.0-6.0 ~971=66, ~10486=65...(21) HB3 TYR 115 + HG3 MET 46 OK 57 57 100 100 2.1-7.5 ~10691=82, ~8170=82...(23) HB2 PHE 38 - HG3 MET 46 lone 4 99 25 14 5.7-13.4 11379/10620=6...(5) HB2 ASN 54 - HG3 MET 46 far 0 60 0 - 8.5-11.4 HB3 GLU 120 - HG3 MET 46 far 0 100 0 - 8.6-14.3 HB3 TYR 70 - HG3 MET 46 far 0 99 0 - 8.8-13.7 HG3 MET 113 - HG3 MET 46 far 0 63 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1078 from cnoeabs.peaks (2.39, 3.22, 34.70 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HG3 MET 46 OK 60 60 100 100 2.0-3.4 3.3=100 HB2 GLN 47 + HG3 MET 46 OK 26 57 65 69 2.9-7.1 4.0/6403=13, 1062/3.0=9...(23) HB3 PRO 118 - HG3 MET 46 far 0 57 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 1079 from cnoeabs.peaks (3.22, 3.22, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + HG3 MET 46 OK 100 100 - 100 Peak 1080 from cnoeabs.peaks (2.42, 3.22, 34.70 ppm; 4.38 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 2.0-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 60 60 100 100 1.8-1.8 1.8=100 HG3 GLN 47 + HG3 MET 46 OK 25 99 35 73 4.4-8.1 4.9/6403=18, 1064/3.0=9...(21) HG2 GLN 47 - HG3 MET 46 poor 18 99 25 74 3.1-8.7 4.9/6403=18...(20) HB3 PRO 118 - HG3 MET 46 far 0 100 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 1082 from cnoeabs.peaks (8.54, 2.42, 18.74 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 3.6-5.1 9795/3.3=60, 4.0/1084=55...(18) H LYS 48 - QE MET 46 poor 14 57 35 69 4.6-7.2 4.6/10684=19...(12) H GLN 111 - QE MET 46 far 0 98 0 - 6.5-9.2 H CYS 121 - QE MET 46 far 0 100 0 - 6.9-11.9 Violated in 16 structures by 0.33 A. Peak 1083 from cnoeabs.peaks (3.90, 2.42, 18.74 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 1.9-4.7 3.0/1084=73, 2.9/1082=57...(20) HA TYR 112 + QE MET 46 OK 20 97 30 70 5.1-7.1 7415/10685=37...(9) HD2 PRO 129 - QE MET 46 far 0 78 0 - 9.1-14.2 Violated in 4 structures by 0.05 A. Peak 1084 from cnoeabs.peaks (2.19, 2.42, 18.74 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.98: * HB2 MET 46 + QE MET 46 OK 98 100 100 98 1.6-4.1 4.2=62, 1.8/1085=56...(16) HB2 MET 113 - QE MET 46 lone 2 100 20 8 4.4-8.7 9384/10478=7 HB3 PRO 57 - QE MET 46 far 0 97 0 - 7.3-11.4 HG2 PRO 129 - QE MET 46 far 0 87 0 - 7.9-13.0 HB2 GLN 25 - QE MET 46 far 0 63 0 - 9.5-17.1 HG2 GLU 28 - QE MET 46 far 0 65 0 - 9.8-17.9 Violated in 2 structures by 0.03 A. Peak 1085 from cnoeabs.peaks (2.72, 2.42, 18.74 ppm; 3.44 A): 2 out of 10 assignments used, quality = 0.99: * HB3 MET 46 + QE MET 46 OK 97 100 100 97 2.0-4.2 1.8/1084=70, 4.2=56...(13) HB3 TYR 115 + QE MET 46 OK 56 57 100 98 1.6-4.7 2.9/10696=63...(20) HB3 PHE 43 - QE MET 46 far 11 71 15 - 3.6-7.3 HG3 MET 113 - QE MET 46 far 0 63 0 - 5.4-9.4 HB2 ASN 54 - QE MET 46 far 0 60 0 - 5.6-9.9 HB3 GLU 120 - QE MET 46 far 0 100 0 - 6.0-12.0 HB3 TYR 70 - QE MET 46 far 0 99 0 - 6.1-10.9 HB2 PHE 38 - QE MET 46 far 0 99 0 - 6.5-12.9 HB3 CYS 121 - QE MET 46 far 0 97 0 - 8.9-14.3 HB2 ASP 137 - QE MET 46 far 0 71 0 - 9.3-16.2 Violated in 2 structures by 0.02 A. Peak 1086 from cnoeabs.peaks (2.39, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QE MET 46 + QE MET 46 OK 60 60 - 100 Reference assignment not found: HG2 MET 46 - QE MET 46 Peak 1087 from cnoeabs.peaks (3.22, 2.42, 18.74 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 46 + QE MET 46 OK 100 100 100 100 2.0-3.4 3.3=100 HB3 TYR 117 + QE MET 46 OK 34 100 50 68 1.7-7.0 3.9/10478=28...(11) HD2 ARG 140 - QE MET 46 far 5 99 5 - 4.6-12.4 HD3 ARG 140 - QE MET 46 far 0 100 0 - 5.1-13.4 HD3 ARG 55 - QE MET 46 far 0 60 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 1088 from cnoeabs.peaks (2.42, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 46 + QE MET 46 OK 100 100 - 100 Peak 1090 from cnoeabs.peaks (7.99, 3.80, 59.57 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HA GLN 47 OK 100 100 100 100 2.7-2.8 2.9=100 H THR 51 + HA GLN 47 OK 56 76 100 73 3.0-4.2 4.8/10471=28...(11) Violated in 0 structures by 0.00 A. Peak 1091 from cnoeabs.peaks (3.80, 3.80, 59.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 47 + HA GLN 47 OK 100 100 - 100 Peak 1092 from cnoeabs.peaks (2.36, 3.80, 59.57 ppm; 3.86 A): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.9 2.9=100 HG2 MET 46 + HA GLN 47 OK 27 57 55 86 3.2-6.4 ~6400=24, 6402/2.9=17...(26) Violated in 0 structures by 0.00 A. Peak 1093 from cnoeabs.peaks (2.33, 3.80, 59.57 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.64 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 QE MET 46 + HA GLN 47 OK 52 99 65 81 2.0-7.2 10684/2.9=21...(22) HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 1095 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.64 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 QE MET 46 + HA GLN 47 OK 52 99 65 81 2.0-7.2 10684/2.9=21...(22) HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 1098 from cnoeabs.peaks (8.51, 3.80, 59.57 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + HA GLN 47 OK 100 100 100 100 3.5-3.5 3.6=100 H MET 46 + HA GLN 47 OK 45 57 100 79 5.0-5.4 ~6396=26, 1108/2.9=22...(13) Violated in 0 structures by 0.00 A. Peak 1099 from cnoeabs.peaks (4.47, 2.36, 28.08 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 2.7-4.6 6395/4.0=69, 997=56...(16) HA ASP 41 - HB2 GLN 47 far 0 97 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 1100 from cnoeabs.peaks (7.99, 2.36, 28.08 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.1-3.1 4.0=100 H THR 51 - HB2 GLN 47 far 4 76 5 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 1101 from cnoeabs.peaks (3.80, 2.36, 28.08 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 73 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (2.36, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 47 + HB2 GLN 47 OK 100 100 - 100 Peak 1103 from cnoeabs.peaks (2.33, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLN 47 + HB2 GLN 47 OK 78 78 - 100 Reference assignment not found: HB3 GLN 47 - HB2 GLN 47 Peak 1104 from cnoeabs.peaks (2.42, 2.36, 28.08 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 + HB2 GLN 47 OK 40 99 65 62 2.7-7.4 10684/4.0=22...(17) Violated in 0 structures by 0.00 A. Peak 1105 from cnoeabs.peaks (2.42, 2.36, 28.08 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 + HB2 GLN 47 OK 40 99 65 62 2.7-7.4 10684/4.0=22...(17) Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (8.51, 2.36, 28.08 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + HB2 GLN 47 OK 100 100 100 100 3.0-4.3 4.7=87, 6434/4.0=65...(13) H MET 46 + HB2 GLN 47 OK 53 57 100 93 4.2-5.7 3.0/6406=33, ~6407=30...(26) Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (4.47, 2.33, 28.08 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.7-5.7 6395/4.0=87, 6430/4.7=71...(15) HA ASP 41 - HB3 GLN 47 far 0 97 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (7.99, 2.33, 28.08 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.1-3.6 4.0=100 H THR 51 - HB3 GLN 47 poor 12 76 40 38 4.8-6.6 1090/2.9=24, 10653/4.7=8...(5) Violated in 0 structures by 0.00 A. Peak 1111 from cnoeabs.peaks (3.80, 2.33, 28.08 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HA3 GLY 50 - HB3 GLN 47 poor 12 73 50 34 5.1-7.5 ~8190=17, ~6481=12...(4) Violated in 0 structures by 0.00 A. Peak 1112 from cnoeabs.peaks (2.36, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 47 + HB3 GLN 47 OK 78 78 - 100 Reference assignment not found: HB2 GLN 47 - HB3 GLN 47 Peak 1113 from cnoeabs.peaks (2.33, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 47 + HB3 GLN 47 OK 100 100 - 100 Peak 1114 from cnoeabs.peaks (2.42, 2.33, 28.08 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 + HB3 GLN 47 OK 32 99 55 59 2.6-8.4 10684/4.0=22...(13) Violated in 0 structures by 0.00 A. Peak 1115 from cnoeabs.peaks (2.42, 2.33, 28.08 ppm; 4.11 A): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 + HB3 GLN 47 OK 32 99 55 59 2.6-8.4 10684/4.0=22...(13) Violated in 0 structures by 0.00 A. Peak 1118 from cnoeabs.peaks (8.51, 2.33, 28.08 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + HB3 GLN 47 OK 100 100 100 100 2.9-4.3 4.7=85, 6434/4.0=64...(10) H MET 46 + HB3 GLN 47 OK 30 57 55 94 4.3-6.2 3.0/6407=44, ~6407=23...(21) Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 2 out of 8 assignments used, quality = 1.00: * H GLN 47 + HG2 GLN 47 OK 97 100 100 97 2.0-4.4 4.9=55, 6434/4.9=40...(21) H GLN 47 + HG3 GLN 47 OK 97 100 100 97 1.8-4.4 4.9=55, 6434/4.9=40...(20) H THR 51 - HG3 GLN 47 far 11 76 15 - 5.2-6.8 H THR 51 - HG2 GLN 47 far 4 76 5 - 5.4-7.5 H ARG 140 - HG3 GLN 133 far 0 98 0 - 6.9-10.1 H THR 51 - HG2 GLN 133 far 0 73 0 - 8.1-12.8 H THR 51 - HG3 GLN 133 far 0 72 0 - 8.1-13.3 H ARG 140 - HG2 GLN 133 far 0 99 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 HA3 GLY 50 - HG3 GLN 47 far 7 73 10 - 5.0-8.5 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 87 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 88 0 - 7.6-11.8 HA3 GLY 50 - HG2 GLN 133 far 0 71 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1121 from cnoeabs.peaks (2.36, 2.42, 33.10 ppm; 4.11 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 MET 46 - HG3 GLN 47 poor 11 57 20 - 4.4-8.6 HG2 MET 46 - HG2 GLN 47 poor 11 57 20 - 4.7-8.6 Violated in 0 structures by 0.00 A. Peak 1122 from cnoeabs.peaks (2.33, 2.42, 33.10 ppm; 4.11 A): 4 out of 5 assignments used, quality = 1.00: HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 HG3 GLU 120 - HG3 GLN 133 far 0 81 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 * HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1124 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG3 GLN 47 - HG2 GLN 47 Peak 1125 from cnoeabs.peaks (7.49, 2.42, 33.10 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.2-3.5 3.5=100 HE ARG 49 - HG2 GLN 133 far 5 97 5 - 2.7-12.7 HE ARG 49 - HG3 GLN 133 far 5 96 5 - 3.8-13.7 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 6.6-11.5 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (6.88, 2.42, 33.10 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-4.1 3.5=100 * HE22 GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1127 from cnoeabs.peaks (8.51, 2.42, 33.10 ppm; 4.08 A): 4 out of 7 assignments used, quality = 1.00: H LYS 48 + HG3 GLN 47 OK 100 100 100 100 1.8-3.9 4.9=57, 6434/4.9=43...(20) * H LYS 48 + HG2 GLN 47 OK 99 100 100 99 2.0-4.1 4.9=57, 6434/4.9=43...(20) H MET 46 + HG2 GLN 47 OK 27 57 50 94 3.6-6.8 3.0/1128=31, ~1128=20...(25) H MET 46 + HG3 GLN 47 OK 22 57 40 94 3.6-6.8 3.0/1119=31, ~1128=20...(24) H VAL 80 - HG3 GLN 133 far 0 85 0 - 9.0-11.5 H GLN 111 - HG3 GLN 133 far 0 77 0 - 9.3-13.7 H VAL 80 - HG2 GLN 133 far 0 86 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 2 out of 8 assignments used, quality = 1.00: H GLN 47 + HG2 GLN 47 OK 97 100 100 97 2.0-4.4 4.9=55, 6434/4.9=40...(21) * H GLN 47 + HG3 GLN 47 OK 97 100 100 97 1.8-4.4 4.9=55, 6434/4.9=40...(20) H THR 51 - HG3 GLN 47 far 11 76 15 - 5.2-6.8 H THR 51 - HG2 GLN 47 far 4 76 5 - 5.4-7.5 H ARG 140 - HG3 GLN 133 far 0 98 0 - 6.9-10.1 H THR 51 - HG2 GLN 133 far 0 73 0 - 8.1-12.8 H THR 51 - HG3 GLN 133 far 0 72 0 - 8.1-13.3 H ARG 140 - HG2 GLN 133 far 0 99 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 1129 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 HA3 GLY 50 - HG3 GLN 47 far 7 73 10 - 5.0-8.5 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 87 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 88 0 - 7.6-11.8 HA3 GLY 50 - HG2 GLN 133 far 0 71 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1130 from cnoeabs.peaks (2.36, 2.42, 33.10 ppm; 4.11 A): 4 out of 6 assignments used, quality = 1.00: HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 MET 46 - HG3 GLN 47 poor 11 57 20 - 4.4-8.6 HG2 MET 46 - HG2 GLN 47 poor 11 57 20 - 4.7-8.6 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (2.33, 2.42, 33.10 ppm; 4.11 A): 4 out of 5 assignments used, quality = 1.00: * HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 HG3 GLU 120 - HG3 GLN 133 far 0 81 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG2 GLN 47 - HG3 GLN 47 Peak 1133 from cnoeabs.peaks (2.42, 2.42, 33.10 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1134 from cnoeabs.peaks (7.49, 2.42, 33.10 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.1-4.1 3.5=100 * HE21 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.2-3.5 3.5=100 HE ARG 49 - HG2 GLN 133 far 5 97 5 - 2.7-12.7 HE ARG 49 - HG3 GLN 133 far 5 96 5 - 3.8-13.7 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 6.6-11.5 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 1135 from cnoeabs.peaks (6.88, 2.42, 33.10 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-4.1 3.5=100 HE22 GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1136 from cnoeabs.peaks (8.51, 2.42, 33.10 ppm; 4.08 A): 4 out of 7 assignments used, quality = 1.00: * H LYS 48 + HG3 GLN 47 OK 100 100 100 100 1.8-3.9 4.9=57, 6434/4.9=43...(20) H LYS 48 + HG2 GLN 47 OK 99 100 100 99 2.0-4.1 4.9=57, 6434/4.9=43...(20) H MET 46 + HG2 GLN 47 OK 27 57 50 94 3.6-6.8 3.0/1128=31, ~1128=20...(25) H MET 46 + HG3 GLN 47 OK 22 57 40 94 3.6-6.8 3.0/1119=31, ~1128=20...(24) H VAL 80 - HG3 GLN 133 far 0 85 0 - 9.0-11.5 H GLN 111 - HG3 GLN 133 far 0 77 0 - 9.3-13.7 H VAL 80 - HG2 GLN 133 far 0 86 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1137 from cnoeabs.peaks (8.51, 3.95, 59.08 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HA LYS 48 OK 100 100 100 100 2.7-2.9 3.0=100 H MET 46 - HA LYS 48 far 0 57 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 1138 from cnoeabs.peaks (3.95, 3.95, 59.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HA LYS 48 OK 100 100 - 100 Peak 1139 from cnoeabs.peaks (1.87, 3.95, 59.08 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (1.87, 3.95, 59.08 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (1.45, 3.95, 59.08 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.9 1173=100, 1.8/1184=68...(34) Violated in 2 structures by 0.03 A. Peak 1142 from cnoeabs.peaks (1.60, 3.95, 59.08 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.1-3.7 3.8=100 HG3 ARG 49 - HA LYS 48 poor 19 95 20 - 4.9-6.8 Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-4.8 3.0/1173=69, 3.0/1184=66...(45) * HD2 LYS 48 + HA LYS 48 OK 95 100 95 100 2.9-5.4 3.0/1173=69, 3.0/1184=66...(44) Violated in 3 structures by 0.03 A. Peak 1144 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-4.8 3.0/1173=84, 3.0/1184=81...(45) HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.9-5.4 3.0/1173=84, 3.0/1184=81...(44) Violated in 0 structures by 0.00 A. Peak 1145 from cnoeabs.peaks (2.95, 3.95, 59.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.0-6.0 6.0=100 HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 3.6-5.6 6.0=100 HB2 TYR 115 - HA LYS 48 far 0 100 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (2.95, 3.95, 59.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 3.6-5.6 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.0-6.0 6.0=100 HB2 TYR 115 - HA LYS 48 far 0 100 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (7.39, 3.95, 59.08 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 49 + HA LYS 48 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.46 A): 3 out of 7 assignments used, quality = 1.00: * HA PHE 45 + HB2 LYS 48 OK 92 100 100 92 3.1-4.9 1020=39, 1020/1.8=32...(10) HA PHE 45 + HB3 LYS 48 OK 91 98 100 93 2.8-4.3 1020=40, 1020/1.8=32...(12) HA LYS 85 + HB3 LYS 85 OK 68 68 100 100 2.7-3.0 2.9=100 HA PHE 67 - HB2 LYS 36 far 0 62 0 - 5.9-12.7 HA LYS 85 - HB3 LYS 76 far 0 88 0 - 7.5-11.4 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 7.6-10.1 HA PHE 43 - HB2 LYS 48 far 0 83 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 48 + HB2 LYS 48 OK 99 100 100 99 2.6-3.6 3.8=57, 1183/2.9=46...(20) H LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-3.6 3.8=57, 1183/2.9=46...(25) H MET 46 - HB3 LYS 48 far 3 54 5 - 4.7-6.6 H MET 46 - HB2 LYS 48 far 0 57 0 - 5.0-7.0 H VAL 80 - HB3 LYS 76 far 0 74 0 - 7.4-11.0 H VAL 80 - HB3 LYS 85 far 0 55 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1150 from cnoeabs.peaks (3.95, 1.87, 31.89 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HA LYS 86 - HB3 LYS 85 far 0 49 0 - 4.7-6.0 HA GLU 75 - HB3 LYS 76 far 0 60 0 - 5.8-6.4 HA LEU 29 - HB2 LYS 36 far 0 85 0 - 6.6-15.2 HA LYS 86 - HB3 LYS 76 far 0 66 0 - 7.9-10.2 HA3 GLY 94 - HB3 LYS 76 far 0 89 0 - 9.5-13.6 HA PHE 106 - HB3 LYS 85 far 0 68 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1151 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + HB2 LYS 48 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 83 83 - 100 HB3 LYS 85 + HB3 LYS 85 OK 67 67 - 100 Peak 1152 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 48 + HB2 LYS 48 OK 99 99 - 100 HB3 LYS 48 + HB3 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 92 92 - 100 HB3 LYS 76 + HB3 LYS 76 OK 74 74 - 100 HB3 LYS 85 + HB3 LYS 85 OK 61 61 - 100 Reference assignment not found: HB3 LYS 48 - HB2 LYS 48 Peak 1153 from cnoeabs.peaks (1.45, 1.87, 31.89 ppm; 3.27 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.4-3.0 2.9=100 HB2 LYS 76 + HB3 LYS 76 OK 84 84 100 100 1.8-1.8 1.8=100 HB2 LYS 76 - HB3 LYS 85 poor 16 64 25 - 4.6-6.9 HG12 ILE 91 - HB3 LYS 76 far 0 62 0 - 5.0-6.3 HG3 LYS 86 - HB3 LYS 85 far 0 51 0 - 5.0-7.4 HG12 ILE 91 - HB3 LYS 85 far 0 45 0 - 6.7-9.3 HB3 LEU 66 - HB2 LYS 36 far 0 92 0 - 7.4-12.0 HG LEU 126 - HB3 LYS 76 far 0 77 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1154 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.55 A): 7 out of 17 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.0 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 89 89 100 100 2.5-3.0 3.0=100 HB2 LEU 87 + HB3 LYS 85 OK 59 60 100 99 2.4-4.7 11672/6972=33...(40) HG3 ARG 49 + HB3 LYS 48 OK 47 91 75 69 3.1-6.4 1274/4.3=32, 3493/3.8=14...(13) HD3 LYS 85 + HB3 LYS 85 OK 38 38 100 100 2.3-3.9 3.6=98, 1.8/2640=26...(51) HG3 ARG 49 + HB2 LYS 48 OK 27 95 40 72 2.8-6.6 1274/4.3=32, 3493/3.8=14...(16) HB2 LEU 87 - HB3 LYS 76 poor 20 79 25 - 3.9-6.3 HD3 LYS 85 - HB3 LYS 76 poor 16 53 55 57 2.4-9.2 3.0/2618=13, 1.8/2629=9...(18) HG3 LYS 34 - HB2 LYS 36 far 0 55 0 - 5.6-11.3 HD2 LYS 24 - HB2 LYS 36 far 0 55 0 - 6.5-17.5 HB2 LEU 79 - HB3 LYS 76 far 0 88 0 - 8.0-10.9 HG3 ARG 109 - HB3 LYS 85 far 0 45 0 - 8.8-12.8 HG LEU 108 - HB3 LYS 76 far 0 88 0 - 9.4-12.0 HG LEU 108 - HB3 LYS 85 far 0 68 0 - 9.6-12.7 HG3 ARG 124 - HB3 LYS 76 far 0 57 0 - 9.9-14.3 HB2 LEU 79 - HB3 LYS 85 far 0 68 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.43 A): 4 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.9-3.6 3.6=86, 1178/2.9=34...(65) HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.3-4.0 3.6=86, 1178/2.9=34...(66) HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-3.8 3.6=86, 1178/2.9=34...(71) HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.1-3.6 3.6=86, 1178/2.9=34...(73) HG LEU 26 - HB2 LYS 36 far 3 64 5 - 2.0-10.3 HD3 LYS 93 - HB3 LYS 76 far 0 77 0 - 6.7-15.8 HD2 LYS 93 - HB3 LYS 76 far 0 82 0 - 7.0-16.9 HB2 LEU 95 - HB3 LYS 76 far 0 89 0 - 7.1-15.8 HG2 ARG 89 - HB3 LYS 85 far 0 69 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 89 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 89 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 89 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 69 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 92 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 91 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.67 A): 5 out of 19 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.9-3.6 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.1-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-3.8 3.6=100 HB2 LYS 85 + HB3 LYS 85 OK 38 38 100 100 1.8-1.8 1.8=100 HG LEU 26 - HB2 LYS 36 far 4 79 5 - 2.0-10.3 HD2 LYS 86 - HB3 LYS 85 far 0 36 0 - 5.3-6.5 HB2 LYS 85 - HB3 LYS 76 far 0 53 0 - 5.8-9.4 HD3 LYS 93 - HB3 LYS 76 far 0 64 0 - 6.7-15.8 HD2 LYS 93 - HB3 LYS 76 far 0 88 0 - 7.0-16.9 HB2 LEU 95 - HB3 LYS 76 far 0 87 0 - 7.1-15.8 HG2 ARG 89 - HB3 LYS 85 far 0 67 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 87 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 84 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 87 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 69 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 90 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 86 0 - 9.2-16.7 HD2 LYS 86 - HB3 LYS 76 far 0 50 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 9 out of 17 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.0-4.7 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 42 89 55 86 3.7-9.2 3.5/2618=23...(19) HB3 TYR 27 + HB2 LYS 36 OK 41 75 55 100 5.1-10.4 11208/3.0=63, ~10971=56...(22) HE3 LYS 85 + HB3 LYS 76 OK 37 87 50 86 3.8-10.6 3.5/2618=23...(19) HB3 PHE 67 - HB2 LYS 36 far 9 92 10 - 5.3-12.4 HB2 ASP 30 - HB2 LYS 36 far 0 55 0 - 7.0-15.7 HB2 TYR 115 - HB2 LYS 48 far 0 100 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 83 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 66 0 - 8.3-10.2 HB2 HIS 14 - HB2 LYS 36 far 0 57 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 89 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 98 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 9 out of 16 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.0-4.7 4.8=100 HE2 LYS 85 + HB3 LYS 76 OK 42 89 55 86 3.7-9.2 3.5/2618=23...(19) HE3 LYS 85 + HB3 LYS 76 OK 38 89 50 86 3.8-10.6 3.5/2618=23...(19) HB3 TYR 27 + HB2 LYS 36 OK 37 67 55 100 5.1-10.4 ~10971=56, 11208/3.0=54...(22) HB3 PHE 67 - HB2 LYS 36 far 9 91 10 - 5.3-12.4 HB2 TYR 115 - HB2 LYS 48 far 0 100 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 87 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 57 0 - 8.3-10.2 HB2 HIS 14 - HB2 LYS 36 far 0 67 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 89 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 98 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1159 from cnoeabs.peaks (7.39, 1.87, 31.89 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 49 + HB2 LYS 48 OK 99 100 100 99 2.5-4.2 4.3=79, 6451/3.8=56...(12) H ARG 49 + HB3 LYS 48 OK 97 98 100 99 2.6-4.0 4.3=79, 6451/3.8=56...(12) H GLY 77 + HB3 LYS 76 OK 49 55 100 89 2.8-4.5 4.6=64, 6820/6813=41...(10) H ASP 41 - HB2 LYS 36 far 9 89 10 - 5.4-8.8 H GLY 77 - HB3 LYS 85 far 0 40 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1160 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.52 A): 4 out of 10 assignments used, quality = 1.00: * HA PHE 45 + HB3 LYS 48 OK 94 100 100 94 2.8-4.3 1020=41, 1020/1.8=33...(14) HA PHE 45 + HB2 LYS 48 OK 91 98 100 93 3.1-4.9 1020=41, 1020/1.8=33...(11) HA LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.2-3.0 3.0=100 HA LYS 85 + HB3 LYS 85 OK 55 55 100 100 2.7-3.0 2.9=100 HB THR 92 - HB3 LYS 93 far 6 39 15 - 4.8-6.0 HA PHE 67 - HB2 LYS 36 far 0 63 0 - 5.9-12.7 HA LYS 85 - HB3 LYS 76 far 0 68 0 - 7.5-11.4 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 7.6-10.1 HA PHE 43 - HB2 LYS 48 far 0 78 0 - 8.6-10.5 HA ILE 101 - HB3 LYS 93 far 0 67 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 1161 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-3.6 3.8=74, 1183/2.9=55...(25) H LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.6-3.6 3.8=74, 1183/2.9=55...(20) H MET 46 - HB3 LYS 48 poor 15 57 60 44 4.7-6.6 3.6/1020=21, ~8183=6...(9) H MET 46 - HB2 LYS 48 far 0 54 0 - 5.0-7.0 H VAL 80 - HB3 LYS 76 far 0 55 0 - 7.4-11.0 H VAL 80 - HB3 LYS 85 far 0 44 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1162 from cnoeabs.peaks (3.95, 1.87, 31.89 ppm; 3.39 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-3.0 3.0=100 HA LYS 86 - HB3 LYS 85 poor 17 39 45 - 4.7-6.0 HA3 GLY 94 - HB3 LYS 93 far 7 68 10 - 4.7-6.2 HA GLU 75 - HB3 LYS 76 far 0 43 0 - 5.8-6.4 HA LEU 29 - HB2 LYS 36 far 0 86 0 - 6.6-15.2 HA LEU 29 - HB3 LYS 93 far 0 61 0 - 7.9-14.7 HA LYS 86 - HB3 LYS 76 far 0 49 0 - 7.9-10.2 HA3 GLY 94 - HB3 LYS 76 far 0 69 0 - 9.5-13.6 HA PHE 106 - HB3 LYS 85 far 0 55 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 48 + HB3 LYS 48 OK 99 99 - 100 HB2 LYS 48 + HB2 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 92 92 - 100 HB3 LYS 76 + HB3 LYS 76 OK 63 63 - 100 HB3 LYS 85 + HB3 LYS 85 OK 54 54 - 100 HB3 LYS 93 + HB3 LYS 93 OK 46 46 - 100 Reference assignment not found: HB2 LYS 48 - HB3 LYS 48 Peak 1164 from cnoeabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 48 + HB3 LYS 48 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 93 93 - 100 HB3 LYS 93 + HB3 LYS 93 OK 56 56 - 100 HB3 LYS 76 + HB3 LYS 76 OK 55 55 - 100 HB3 LYS 85 + HB3 LYS 85 OK 49 49 - 100 Peak 1165 from cnoeabs.peaks (1.45, 1.87, 31.89 ppm; 3.38 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-3.0 2.9=100 HB2 LYS 76 + HB3 LYS 76 OK 64 64 100 100 1.8-1.8 1.8=100 HB2 LYS 76 - HB3 LYS 85 poor 13 52 25 - 4.6-6.9 HG12 ILE 91 - HB3 LYS 76 far 0 45 0 - 5.0-6.3 HG3 LYS 86 - HB3 LYS 85 far 0 40 0 - 5.0-7.4 HG12 ILE 91 - HB3 LYS 93 far 0 44 0 - 6.6-8.8 HG12 ILE 91 - HB3 LYS 85 far 0 36 0 - 6.7-9.3 HB3 LEU 66 - HB2 LYS 36 far 0 93 0 - 7.4-12.0 HG LEU 126 - HB3 LYS 76 far 0 58 0 - 8.5-12.9 HB2 LYS 76 - HB3 LYS 93 far 0 63 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 1166 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.82 A): 8 out of 22 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-3.0 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 90 90 100 100 2.5-3.0 3.0=100 HG3 ARG 49 + HB3 LYS 48 OK 63 95 90 74 3.1-6.4 1274/4.3=37, 3493/3.8=16...(13) HB2 LEU 87 + HB3 LYS 85 OK 48 48 100 100 2.4-4.7 11672/6972=36...(39) HG3 ARG 49 + HB2 LYS 48 OK 38 91 55 77 2.8-6.6 1274/4.3=37, 3493/3.8=16...(16) HB2 LEU 87 + HB3 LYS 76 OK 32 60 55 98 3.9-6.3 3.2/8891=31...(30) HD3 LYS 85 + HB3 LYS 85 OK 30 30 100 100 2.3-3.9 3.6=100 HD3 LYS 85 - HB3 LYS 76 poor 13 38 55 61 2.4-9.2 3.0/2618=15, 1.8/2629=10...(18) HB2 LEU 97 - HB3 LYS 93 far 3 67 5 - 5.2-10.5 HG3 LYS 34 - HB2 LYS 36 far 0 56 0 - 5.6-11.3 HD2 LYS 24 - HB3 LYS 93 far 0 37 0 - 6.0-23.0 HD2 LYS 24 - HB2 LYS 36 far 0 56 0 - 6.5-17.5 HB3 LEU 64 - HB3 LYS 93 far 0 57 0 - 8.0-12.5 HB2 LEU 79 - HB3 LYS 76 far 0 68 0 - 8.0-10.9 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 8.3-10.7 HG3 ARG 109 - HB3 LYS 85 far 0 36 0 - 8.8-12.8 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 9.0-12.7 HG LEU 108 - HB3 LYS 76 far 0 68 0 - 9.4-12.0 HG LEU 108 - HB3 LYS 85 far 0 55 0 - 9.6-12.7 HG3 ARG 124 - HB3 LYS 76 far 0 42 0 - 9.9-14.3 HB2 LEU 79 - HB3 LYS 85 far 0 55 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.62 A): 6 out of 22 assignments used, quality = 1.00: * HD2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.1-3.6 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.9-3.6 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.3-4.0 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 61 61 100 100 2.6-4.1 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 57 57 100 100 2.0-4.0 3.4=100 HG2 ARG 89 - HB3 LYS 93 far 10 68 15 - 4.7-10.1 HG LEU 26 - HB2 LYS 36 far 3 66 5 - 2.0-10.3 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 5.3-9.6 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 67 0 - 6.6-11.4 HD3 LYS 93 - HB3 LYS 76 far 0 58 0 - 6.7-15.8 HD2 LYS 93 - HB3 LYS 76 far 0 62 0 - 7.0-16.9 HB2 LEU 95 - HB3 LYS 76 far 0 69 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 93 far 0 68 0 - 8.0-13.7 HG2 ARG 89 - HB3 LYS 85 far 0 56 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 69 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 69 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 69 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 56 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 93 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 92 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 1168 from cnoeabs.peaks (1.67, 1.87, 31.89 ppm; 3.85 A): 7 out of 26 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-4.0 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.9-3.6 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.6-4.1 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 46 46 100 100 2.0-4.0 3.4=100 HB2 LYS 85 + HB3 LYS 85 OK 30 30 100 100 1.8-1.8 1.8=100 HG2 ARG 89 - HB3 LYS 93 poor 16 66 25 - 4.7-10.1 HG LEU 26 - HB2 LYS 36 far 4 80 5 - 2.0-10.3 HG LEU 97 - HB3 LYS 93 far 3 62 5 - 5.3-9.6 HD2 LYS 86 - HB3 LYS 85 far 1 29 5 - 5.3-6.5 HB2 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.8-9.4 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 62 0 - 6.6-11.4 HD3 LYS 93 - HB3 LYS 76 far 0 47 0 - 6.7-15.8 HD2 LYS 93 - HB3 LYS 76 far 0 68 0 - 7.0-16.9 HB2 LEU 95 - HB3 LYS 76 far 0 67 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 93 far 0 66 0 - 8.0-13.7 HG2 ARG 89 - HB3 LYS 85 far 0 54 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 64 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 56 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 91 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 87 0 - 9.2-16.7 HD2 LYS 86 - HB3 LYS 76 far 0 36 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1169 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 11 out of 20 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.2-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 3.3-4.8 5.1=100 HB3 TYR 27 + HB2 LYS 36 OK 57 76 75 100 5.1-10.4 11208/3.0=70, ~10971=65...(22) HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 54 54 100 100 2.0-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 76 OK 38 67 65 88 3.8-10.6 3.5/2618=24...(19) HE2 LYS 85 + HB3 LYS 76 OK 36 69 60 88 3.7-9.2 3.5/2618=24...(19) HB3 PHE 67 - HB2 LYS 36 far 14 93 15 - 5.3-12.4 HB2 ASP 30 - HB2 LYS 36 far 3 56 5 - 7.0-15.7 HB2 TYR 115 - HB2 LYS 48 far 0 98 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 63 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 49 0 - 8.3-10.2 HB2 HIS 14 - HB2 LYS 36 far 0 59 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 69 0 - 9.2-17.4 HB2 ASP 30 - HB3 LYS 93 far 0 37 0 - 9.6-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1170 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 11 out of 18 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.1 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.2-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 3.3-4.8 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.0-4.7 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 51 68 75 100 5.1-10.4 ~10971=65, 11208/3.0=60...(22) HE3 LYS 85 + HB3 LYS 76 OK 39 69 65 88 3.8-10.6 3.5/2618=24...(19) HE2 LYS 85 + HB3 LYS 76 OK 36 69 60 88 3.7-9.2 3.5/2618=24...(19) HB3 PHE 67 - HB2 LYS 36 far 14 92 15 - 5.3-12.4 HB2 TYR 115 - HB2 LYS 48 far 0 98 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 67 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 42 0 - 8.3-10.2 HB2 HIS 14 - HB2 LYS 36 far 0 68 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 69 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1171 from cnoeabs.peaks (7.39, 1.87, 31.89 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 49 + HB3 LYS 48 OK 100 100 100 100 2.6-4.0 4.3=100 H ARG 49 + HB2 LYS 48 OK 98 98 100 100 2.5-4.2 4.3=100 H GLY 77 + HB3 LYS 76 OK 38 40 100 96 2.8-4.5 4.6=84, 6820/4.0=44...(10) H ASP 41 - HB2 LYS 36 far 14 90 15 - 5.4-8.8 H GLY 77 - HB3 LYS 85 far 0 31 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1172 from cnoeabs.peaks (8.51, 1.45, 25.35 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.6-4.3 6445=81, 1183/1.8=78...(24) H MET 46 - HG2 LYS 48 far 3 57 5 - 4.4-7.7 Violated in 18 structures by 0.39 A. Peak 1173 from cnoeabs.peaks (3.95, 1.45, 25.35 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-3.9 1141=99, 1184/1.8=65...(34) Violated in 7 structures by 0.04 A. Peak 1174 from cnoeabs.peaks (1.87, 1.45, 25.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (1.87, 1.45, 25.35 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1176 from cnoeabs.peaks (1.45, 1.45, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG2 LYS 48 OK 100 100 - 100 Peak 1177 from cnoeabs.peaks (1.60, 1.45, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 49 - HG2 LYS 48 far 0 95 0 - 4.3-8.2 Violated in 0 structures by 0.00 A. Peak 1178 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 2.68 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG2 LYS 48 OK 97 100 100 97 2.3-3.0 3.0=74, 1.8/1198=29...(44) HD3 LYS 48 + HG2 LYS 48 OK 96 99 100 97 2.2-3.0 3.0=74, 1.8/1198=30...(45) Violated in 0 structures by 0.00 A. Peak 1179 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1180 from cnoeabs.peaks (2.95, 1.45, 25.35 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-3.9 3.6=100 HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-4.0 3.6=100 HB2 TYR 115 - HG2 LYS 48 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1181 from cnoeabs.peaks (2.95, 1.45, 25.35 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-4.0 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-3.9 3.6=100 HB2 TYR 115 - HG2 LYS 48 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (8.51, 1.60, 25.35 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.9 1172/1.8=66, 3.0/1184=55...(27) H MET 46 - HG3 LYS 48 far 3 57 5 - 4.4-6.8 Violated in 4 structures by 0.06 A. Peak 1184 from cnoeabs.peaks (3.95, 1.60, 25.35 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-3.7 1142=86, 1173/1.8=77...(34) HA LEU 29 - HG3 LYS 36 far 0 89 0 - 8.7-15.6 Violated in 4 structures by 0.03 A. Peak 1185 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.42 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 9 89 10 - 3.8-14.3 Violated in 0 structures by 0.00 A. Peak 1186 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.40 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.4-3.0 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 8 79 10 - 3.8-14.3 HB2 LYS 24 - HG3 LYS 36 far 0 63 0 - 6.8-17.2 Violated in 0 structures by 0.00 A. Peak 1187 from cnoeabs.peaks (1.45, 1.60, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HG3 LYS 36 far 0 95 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1188 from cnoeabs.peaks (1.60, 1.60, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG3 LYS 48 OK 100 100 - 100 HG3 LYS 36 + HG3 LYS 36 OK 93 93 - 100 Peak 1189 from cnoeabs.peaks (1.67, 1.60, 25.35 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HG LEU 26 - HG3 LYS 36 far 3 68 5 - 4.5-11.5 Violated in 0 structures by 0.00 A. Peak 1190 from cnoeabs.peaks (1.67, 1.60, 25.35 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HG LEU 26 - HG3 LYS 36 far 4 83 5 - 4.5-11.5 Violated in 0 structures by 0.00 A. Peak 1191 from cnoeabs.peaks (2.95, 1.60, 25.35 ppm; 4.14 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=100 HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 4 79 5 - 5.4-9.7 HB3 PHE 67 - HG3 LYS 36 far 0 95 0 - 7.0-12.2 HB2 TYR 115 - HG3 LYS 48 far 0 100 0 - 8.2-14.5 HB2 ASP 30 - HG3 LYS 36 far 0 58 0 - 8.7-16.7 HB2 HIS 14 - HG3 LYS 36 far 0 61 0 - 9.4-25.6 Violated in 0 structures by 0.00 A. Peak 1192 from cnoeabs.peaks (2.95, 1.60, 25.35 ppm; 4.12 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 4 71 5 - 5.4-9.7 HB3 PHE 67 - HG3 LYS 36 far 0 94 0 - 7.0-12.2 HB2 TYR 115 - HG3 LYS 48 far 0 100 0 - 8.2-14.5 HB2 HIS 14 - HG3 LYS 36 far 0 71 0 - 9.4-25.6 Violated in 0 structures by 0.00 A. Peak 1193 from cnoeabs.peaks (7.39, 1.60, 25.35 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HG3 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 H ASP 41 - HG3 LYS 36 far 14 93 15 - 5.5-9.3 Violated in 4 structures by 0.05 A. Peak 1194 from cnoeabs.peaks (8.51, 1.67, 28.90 ppm; 4.43 A): 3 out of 9 assignments used, quality = 1.00: * H LYS 48 + HD2 LYS 48 OK 100 100 100 100 1.8-5.1 1183/3.0=80, 1172/3.0=76...(34) H LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-4.9 1183/3.0=80, 1172/3.0=76...(33) H MET 46 + HD2 LYS 48 OK 22 57 85 45 3.9-6.8 3.6/11215=30, ~8183=11...(5) H MET 46 - HD3 LYS 48 poor 17 52 75 43 4.2-7.2 3.6/10830=30, ~8183=11...(4) H GLN 111 - HG13 ILE 136 far 3 57 5 - 5.7-10.5 H VAL 80 - HG13 ILE 136 far 0 64 0 - 6.1-9.6 H LEU 108 - HG13 ILE 136 far 0 79 0 - 7.7-12.2 H LEU 108 - HD3 LYS 93 far 0 77 0 - 8.5-15.1 H LEU 108 - HD2 LYS 93 far 0 86 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.07 A): 4 out of 14 assignments used, quality = 1.00: * HA LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.9-5.4 1173/3.0=74, 1184/3.0=71...(44) HA LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.4-4.8 1173/3.0=74, 1184/3.0=71...(45) HA3 GLY 94 + HD3 LYS 93 OK 53 77 70 99 3.0-7.3 9046/4.9=29, ~3066=27...(24) HA3 GLY 94 + HD2 LYS 93 OK 51 86 60 99 3.2-8.0 9046/3016=29, ~3066=27...(22) HA PHE 106 - HG13 ILE 136 far 4 78 5 - 5.4-11.6 HA LEU 29 - HD2 LYS 93 far 0 79 0 - 6.0-16.1 HA LEU 29 - HD3 LYS 93 far 0 70 0 - 6.1-15.8 HA LYS 86 - HG13 ILE 136 far 0 57 0 - 7.5-13.0 HA ALA 60 - HD3 LYS 93 far 0 77 0 - 8.7-17.3 HA GLU 75 - HD3 LYS 93 far 0 49 0 - 8.8-17.8 HA GLU 75 - HD2 LYS 93 far 0 57 0 - 9.2-18.8 HB3 SER 103 - HG13 ILE 136 far 0 75 0 - 9.4-17.6 HA LYS 86 - HD3 LYS 93 far 0 55 0 - 9.8-16.7 HA ALA 60 - HD2 LYS 93 far 0 86 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 1196 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 8 out of 18 assignments used, quality = 1.00: * HB2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.9-3.6 3.6=88, 2.9/1178=35...(61) HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.0-3.8 3.6=88, 2.9/1178=35...(65) HB2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-4.0 3.6=88, 2.9/1178=35...(60) HB3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.1-3.6 3.6=88, 2.9/1178=35...(64) HB3 LYS 93 + HD2 LYS 93 OK 62 62 100 100 2.6-4.1 3.4=100 HB3 LYS 93 + HD3 LYS 93 OK 53 53 100 100 2.0-4.0 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 53 53 100 100 2.3-4.2 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 45 45 100 100 2.2-4.2 3.4=100 HB3 LYS 76 - HD3 LYS 93 far 0 71 0 - 6.7-15.8 HB3 LYS 76 - HD2 LYS 93 far 0 80 0 - 7.0-16.9 HB3 ARG 140 - HG13 ILE 136 far 0 53 0 - 7.2-8.3 HB3 GLU 28 - HD3 LYS 93 far 0 70 0 - 7.7-20.0 HB2 ARG 144 - HG13 ILE 136 far 0 79 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 41 0 - 8.6-12.5 HB3 GLU 28 - HD2 LYS 93 far 0 79 0 - 8.7-20.7 HG LEU 69 - HD3 LYS 93 far 0 73 0 - 8.9-15.5 HG LEU 69 - HD2 LYS 93 far 0 83 0 - 8.9-14.9 HG LEU 69 - HG13 ILE 136 far 0 75 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1197 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 6 out of 25 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=88, 2.9/1178=35...(65) HB2 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.9-3.6 3.6=88, 2.9/1178=35...(61) HB3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.1-3.6 3.6=88, 2.9/1178=35...(64) HB2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.3-4.0 3.6=88, 2.9/1178=35...(60) HB3 LYS 93 + HD2 LYS 93 OK 73 73 100 100 2.6-4.1 3.4=100 HB3 LYS 93 + HD3 LYS 93 OK 64 64 100 100 2.0-4.0 3.4=100 HB3 ARG 89 - HD2 LYS 93 far 6 55 10 - 3.4-11.6 HB3 ARG 89 - HD3 LYS 93 far 5 47 10 - 2.6-11.1 HB2 LYS 24 - HD3 LYS 93 far 0 47 0 - 5.8-22.4 HB2 LYS 24 - HD2 LYS 93 far 0 55 0 - 5.9-22.6 HB3 LYS 76 - HD3 LYS 93 far 0 62 0 - 6.7-15.8 HB ILE 101 - HD3 LYS 93 far 0 45 0 - 6.7-17.9 HB3 LYS 76 - HD2 LYS 93 far 0 71 0 - 7.0-16.9 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 7.2-8.3 HB ILE 101 - HD2 LYS 93 far 0 53 0 - 7.4-18.6 HB3 GLU 28 - HD3 LYS 93 far 0 61 0 - 7.7-20.0 HB3 LEU 69 - HD3 LYS 93 far 0 37 0 - 8.2-14.0 HB2 ARG 144 - HG13 ILE 136 far 0 79 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 53 0 - 8.6-12.5 HB3 GLU 28 - HD2 LYS 93 far 0 70 0 - 8.7-20.7 HG LEU 69 - HD3 LYS 93 far 0 65 0 - 8.9-15.5 HG LEU 69 - HD2 LYS 93 far 0 75 0 - 8.9-14.9 HG LEU 69 - HG13 ILE 136 far 0 67 0 - 9.1-12.9 HB3 LEU 69 - HD2 LYS 93 far 0 44 0 - 9.3-14.3 HB3 LEU 69 - HG13 ILE 136 far 0 38 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1198 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 2.86 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 99 100 100 99 2.3-3.0 3.0=89, 1178/1.8=35...(49) HG2 LYS 48 + HD3 LYS 48 OK 96 97 100 99 2.2-3.0 3.0=89, 1178/1.8=36...(50) HB3 LYS 114 - HG13 ILE 136 far 0 75 0 - 5.8-10.8 HG12 ILE 91 - HD3 LYS 93 far 0 51 0 - 6.0-11.1 HG12 ILE 91 - HD2 LYS 93 far 0 59 0 - 6.4-11.8 HB2 LYS 76 - HD3 LYS 93 far 0 72 0 - 8.1-15.1 HB2 LYS 76 - HD2 LYS 93 far 0 82 0 - 8.7-16.0 HG3 LYS 86 - HG13 ILE 136 far 0 59 0 - 9.3-15.1 HG LEU 126 - HG13 ILE 136 far 0 67 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (1.60, 1.67, 28.90 ppm; 4.11 A): 3 out of 22 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 42 53 80 99 2.1-7.7 ~9669=40, ~9668=37...(25) HG3 ARG 49 - HD2 LYS 48 poor 16 95 30 57 4.9-7.2 3.0/10751=17...(8) HG3 ARG 49 - HD3 LYS 48 far 13 89 15 - 5.2-8.6 HD2 LYS 24 - HD2 LYS 93 poor 10 50 20 - 4.9-24.5 HD2 LYS 24 - HD3 LYS 93 far 6 43 15 - 4.2-24.3 HB2 LEU 97 - HD3 LYS 93 far 0 76 0 - 6.1-12.2 HB2 LEU 97 - HD2 LYS 93 far 0 86 0 - 6.2-12.7 HB3 LEU 64 - HD3 LYS 93 far 0 65 0 - 7.1-14.5 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 7.4-10.5 HG LEU 108 - HD3 LYS 93 far 0 75 0 - 7.5-12.5 HG3 ARG 144 - HG13 ILE 136 far 0 67 0 - 7.9-15.3 HG LEU 108 - HD2 LYS 93 far 0 85 0 - 8.0-12.7 HB2 LEU 87 - HD3 LYS 93 far 0 67 0 - 8.4-15.1 HD3 LYS 61 - HD3 LYS 93 far 0 74 0 - 8.5-20.4 HD3 LYS 61 - HD2 LYS 93 far 0 83 0 - 8.6-21.7 HG LEU 108 - HG13 ILE 136 far 0 77 0 - 8.7-12.9 HB3 LEU 64 - HD2 LYS 93 far 0 75 0 - 8.8-13.8 HG3 ARG 49 - HG13 ILE 136 far 0 70 0 - 9.0-15.7 HG2 ARG 144 - HG13 ILE 136 far 0 79 0 - 9.3-15.8 HB2 LEU 87 - HD2 LYS 93 far 0 76 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HD3 LYS 48 + HD3 LYS 48 OK 95 95 - 100 HD2 LYS 93 + HD2 LYS 93 OK 79 79 - 100 HG13 ILE 136 + HG13 ILE 136 OK 71 71 - 100 HD3 LYS 93 + HD3 LYS 93 OK 65 65 - 100 Peak 1201 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 LYS 48 + HD2 LYS 48 OK 99 99 - 100 HD3 LYS 48 + HD3 LYS 48 OK 97 97 - 100 HD2 LYS 93 + HD2 LYS 93 OK 86 86 - 100 HG13 ILE 136 + HG13 ILE 136 OK 60 60 - 100 HD3 LYS 93 + HD3 LYS 93 OK 53 53 - 100 Reference assignment not found: HD3 LYS 48 - HD2 LYS 48 Peak 1202 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.44 A): 8 out of 22 assignments used, quality = 1.00: * HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 80 80 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 43 0 - 6.4-17.3 HB2 ASP 30 - HD2 LYS 93 far 0 50 0 - 7.6-17.7 HB2 PHE 106 - HG13 ILE 136 far 0 79 0 - 8.0-13.9 HE2 LYS 61 - HD2 LYS 93 far 0 73 0 - 8.4-23.8 HE2 LYS 61 - HD3 LYS 93 far 0 64 0 - 8.6-22.1 HB2 TYR 115 - HG13 ILE 136 far 0 79 0 - 9.1-13.8 HA VAL 71 - HD3 LYS 93 far 0 55 0 - 9.2-16.2 HB3 PHE 67 - HD3 LYS 93 far 0 77 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 97 0 - 9.5-14.1 HE3 LYS 61 - HD2 LYS 93 far 0 73 0 - 9.6-23.3 HA VAL 71 - HD2 LYS 93 far 0 64 0 - 9.6-17.5 HB2 HIS 14 - HD3 LYS 93 far 0 45 0 - 9.6-24.1 HB2 TYR 115 - HD2 LYS 48 far 0 100 0 - 9.8-14.0 HE3 LYS 61 - HD3 LYS 93 far 0 64 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1203 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.44 A): 8 out of 20 assignments used, quality = 1.00: * HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.6-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 84 84 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 74 74 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 78 0 - 8.0-13.9 HE2 LYS 61 - HD2 LYS 93 far 0 79 0 - 8.4-23.8 HE2 LYS 61 - HD3 LYS 93 far 0 70 0 - 8.6-22.1 HB2 TYR 115 - HG13 ILE 136 far 0 78 0 - 9.1-13.8 HA VAL 71 - HD3 LYS 93 far 0 47 0 - 9.2-16.2 HB3 PHE 67 - HD3 LYS 93 far 0 76 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 96 0 - 9.5-14.1 HE3 LYS 61 - HD2 LYS 93 far 0 79 0 - 9.6-23.3 HA VAL 71 - HD2 LYS 93 far 0 55 0 - 9.6-17.5 HB2 HIS 14 - HD3 LYS 93 far 0 53 0 - 9.6-24.1 HB2 TYR 115 - HD2 LYS 48 far 0 100 0 - 9.8-14.0 HE3 LYS 61 - HD3 LYS 93 far 0 70 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1204 from cnoeabs.peaks (7.39, 1.67, 28.90 ppm; 6.03 A): 3 out of 7 assignments used, quality = 1.00: * H ARG 49 + HD2 LYS 48 OK 99 100 100 99 4.2-5.9 6451/6.0=69, 6456/3.6=49...(10) H ARG 49 + HD3 LYS 48 OK 96 97 100 99 4.3-6.3 6451/6.0=69, 6456/3.6=49...(9) H LYS 114 + HG13 ILE 136 OK 59 79 90 84 4.0-8.6 3.0/9313=36, ~9316=29...(10) H ASP 41 - HD3 LYS 48 far 0 94 0 - 9.5-13.7 H GLY 77 - HD3 LYS 93 far 0 45 0 - 9.5-17.7 H ASP 41 - HD2 LYS 48 far 0 99 0 - 9.8-12.9 H ARG 49 - HG13 ILE 136 far 0 79 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1205 from cnoeabs.peaks (8.51, 1.67, 28.90 ppm; 4.43 A): 3 out of 8 assignments used, quality = 1.00: * H LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-4.9 1183/3.0=80, 1172/3.0=76...(33) H LYS 48 + HD2 LYS 48 OK 97 97 100 100 1.8-5.1 1183/3.0=80, 1172/3.0=76...(34) H MET 46 + HD2 LYS 48 OK 20 52 85 45 3.9-6.8 3.6/10830=30, ~8183=11...(4) H MET 46 - HD3 LYS 48 poor 19 57 75 44 4.2-7.2 3.6/10830=31, ~8183=11...(4) H GLN 111 - HG13 ILE 136 far 2 37 5 - 5.7-10.5 H VAL 80 - HG13 ILE 136 far 0 43 0 - 6.1-9.6 H LEU 108 - HG13 ILE 136 far 0 54 0 - 7.7-12.2 H LEU 108 - HD2 LYS 93 far 0 99 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.26 A): 3 out of 9 assignments used, quality = 1.00: * HA LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.4-4.8 1173/3.0=79, 1184/3.0=76...(45) HA LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.9-5.4 1173/3.0=79, 1184/3.0=76...(44) HA3 GLY 94 + HD2 LYS 93 OK 59 99 60 99 3.2-8.0 9046/3016=34, ~3066=30...(22) HA PHE 106 - HG13 ILE 136 far 3 53 5 - 5.4-11.6 HA LEU 29 - HD2 LYS 93 far 0 93 0 - 6.0-16.1 HA LYS 86 - HG13 ILE 136 far 0 37 0 - 7.5-13.0 HA GLU 75 - HD2 LYS 93 far 0 70 0 - 9.2-18.8 HB3 SER 103 - HG13 ILE 136 far 0 51 0 - 9.4-17.6 HA ALA 60 - HD2 LYS 93 far 0 99 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 6 out of 13 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.1-3.6 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.9-3.6 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.0-3.8 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 75 75 100 100 2.6-4.1 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 65 65 100 100 2.3-4.2 3.4=100 HB3 LYS 76 - HD2 LYS 93 far 0 94 0 - 7.0-16.9 HB3 ARG 140 - HG13 ILE 136 far 0 35 0 - 7.2-8.3 HB2 ARG 144 - HG13 ILE 136 far 0 54 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 26 0 - 8.6-12.5 HB3 GLU 28 - HD2 LYS 93 far 0 93 0 - 8.7-20.7 HG LEU 69 - HD2 LYS 93 far 0 96 0 - 8.9-14.9 HG LEU 69 - HG13 ILE 136 far 0 51 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1208 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 5 out of 17 assignments used, quality = 1.00: * HB3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.3-4.0 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-3.8 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.9-3.6 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.6-4.1 3.4=100 HB3 ARG 89 - HD2 LYS 93 far 7 68 10 - 3.4-11.6 HB2 LYS 24 - HD2 LYS 93 far 0 68 0 - 5.9-22.6 HB3 LYS 76 - HD2 LYS 93 far 0 86 0 - 7.0-16.9 HB3 ARG 140 - HG13 ILE 136 far 0 43 0 - 7.2-8.3 HB ILE 101 - HD2 LYS 93 far 0 65 0 - 7.4-18.6 HB2 ARG 144 - HG13 ILE 136 far 0 54 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 35 0 - 8.6-12.5 HB3 GLU 28 - HD2 LYS 93 far 0 84 0 - 8.7-20.7 HG LEU 69 - HD2 LYS 93 far 0 89 0 - 8.9-14.9 HG LEU 69 - HG13 ILE 136 far 0 45 0 - 9.1-12.9 HB3 LEU 69 - HD2 LYS 93 far 0 55 0 - 9.3-14.3 HB3 LEU 69 - HG13 ILE 136 far 0 25 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1209 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 2.99 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HB3 LYS 114 - HG13 ILE 136 far 0 51 0 - 5.8-10.8 HG12 ILE 91 - HD2 LYS 93 far 0 73 0 - 6.4-11.8 HB2 LYS 76 - HD2 LYS 93 far 0 95 0 - 8.7-16.0 HG3 LYS 86 - HG13 ILE 136 far 0 39 0 - 9.3-15.1 HG LEU 126 - HG13 ILE 136 far 0 45 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1210 from cnoeabs.peaks (1.60, 1.67, 28.90 ppm; 4.11 A): 3 out of 16 assignments used, quality = 1.00: * HG3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 28 35 80 99 2.1-7.7 ~9669=40, ~9668=37...(24) HG3 ARG 49 - HD2 LYS 48 poor 15 89 30 58 4.9-7.2 3.0/10751=16...(8) HG3 ARG 49 - HD3 LYS 48 far 14 95 15 - 5.2-8.6 HD2 LYS 24 - HD2 LYS 93 poor 13 63 20 - 4.9-24.5 HB2 LEU 97 - HD2 LYS 93 far 0 98 0 - 6.2-12.7 HB2 LEU 79 - HG13 ILE 136 far 0 53 0 - 7.4-10.5 HG3 ARG 144 - HG13 ILE 136 far 0 45 0 - 7.9-15.3 HG LEU 108 - HD2 LYS 93 far 0 98 0 - 8.0-12.7 HD3 LYS 61 - HD2 LYS 93 far 0 97 0 - 8.6-21.7 HG LEU 108 - HG13 ILE 136 far 0 53 0 - 8.7-12.9 HB3 LEU 64 - HD2 LYS 93 far 0 89 0 - 8.8-13.8 HG3 ARG 49 - HG13 ILE 136 far 0 47 0 - 9.0-15.7 HG2 ARG 144 - HG13 ILE 136 far 0 55 0 - 9.3-15.8 HB2 LEU 87 - HD2 LYS 93 far 0 91 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HD3 LYS 48 OK 99 99 - 100 HD2 LYS 48 + HD2 LYS 48 OK 97 97 - 100 HD2 LYS 93 + HD2 LYS 93 OK 93 93 - 100 HG13 ILE 136 + HG13 ILE 136 OK 48 48 - 100 Reference assignment not found: HD2 LYS 48 - HD3 LYS 48 Peak 1212 from cnoeabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 48 + HD3 LYS 48 OK 100 100 - 100 HD2 LYS 93 + HD2 LYS 93 OK 98 98 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HG13 ILE 136 + HG13 ILE 136 OK 40 40 - 100 Peak 1213 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.61 A): 6 out of 14 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 94 94 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD2 LYS 93 far 0 63 0 - 7.6-17.7 HB2 PHE 106 - HG13 ILE 136 far 0 55 0 - 8.0-13.9 HE2 LYS 61 - HD2 LYS 93 far 0 87 0 - 8.4-23.8 HB2 TYR 115 - HG13 ILE 136 far 0 55 0 - 9.1-13.8 HB2 TYR 115 - HD3 LYS 48 far 0 100 0 - 9.5-14.1 HE3 LYS 61 - HD2 LYS 93 far 0 87 0 - 9.6-23.3 HA VAL 71 - HD2 LYS 93 far 0 78 0 - 9.6-17.5 HB2 TYR 115 - HD2 LYS 48 far 0 97 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1214 from cnoeabs.peaks (2.95, 1.67, 28.90 ppm; 3.61 A): 6 out of 13 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 53 0 - 8.0-13.9 HE2 LYS 61 - HD2 LYS 93 far 0 93 0 - 8.4-23.8 HB2 TYR 115 - HG13 ILE 136 far 0 54 0 - 9.1-13.8 HB2 TYR 115 - HD3 LYS 48 far 0 100 0 - 9.5-14.1 HE3 LYS 61 - HD2 LYS 93 far 0 93 0 - 9.6-23.3 HA VAL 71 - HD2 LYS 93 far 0 68 0 - 9.6-17.5 HB2 TYR 115 - HD2 LYS 48 far 0 96 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1215 from cnoeabs.peaks (7.39, 1.67, 28.90 ppm; 5.09 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 49 + HD3 LYS 48 OK 98 100 100 98 4.3-6.3 6451/6.0=50, 6458/3.0=43...(9) H ARG 49 + HD2 LYS 48 OK 95 97 100 98 4.2-5.9 6451/6.0=50, 6458/3.0=43...(10) H LYS 114 - HG13 ILE 136 poor 17 54 45 70 4.0-8.6 3.0/9313=25, ~9316=22...(10) H ASP 41 - HD3 LYS 48 far 0 99 0 - 9.5-13.7 H ASP 41 - HD2 LYS 48 far 0 94 0 - 9.8-12.9 H ARG 49 - HG13 ILE 136 far 0 55 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 5.00 A): 6 out of 17 assignments used, quality = 1.00: * HA LYS 48 + HE2 LYS 48 OK 100 100 100 100 4.0-6.0 1173/3.6=86, 1184/3.6=83...(39) HA LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.6-5.6 1173/3.6=86, 1184/3.6=83...(38) HA3 GLY 94 + HE2 LYS 93 OK 71 100 80 89 2.0-8.6 9046/5.9=37, 9054/5.1=23...(10) HA3 GLY 94 + HE3 LYS 93 OK 63 89 80 89 1.6-7.8 9046/5.9=37, 9054/5.1=23...(10) HA ALA 60 + HE3 LYS 61 OK 50 73 70 97 1.9-8.0 8333/5.8=42, 8334/3.8=37...(16) HA ALA 60 + HE2 LYS 61 OK 46 73 65 97 2.0-8.8 8333/5.8=42, 8334/3.8=37...(16) HA LEU 29 - HE3 LYS 93 poor 16 82 20 - 3.8-14.9 HA LEU 29 - HE2 LYS 93 far 5 96 5 - 3.7-15.2 HA LYS 86 - HE2 LYS 85 far 4 80 5 - 5.5-9.1 HA LYS 86 - HE3 LYS 85 far 4 75 5 - 5.7-8.8 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 7.9-13.0 HA LEU 29 - HE3 LYS 61 far 0 66 0 - 9.3-19.5 HA GLU 75 - HE3 LYS 85 far 0 68 0 - 9.4-14.0 HA GLU 75 - HE3 LYS 93 far 0 60 0 - 9.4-18.7 HA ALA 60 - HE3 LYS 93 far 0 89 0 - 9.4-18.0 HA ALA 60 - HE2 LYS 93 far 0 100 0 - 9.6-18.7 HA GLU 75 - HE2 LYS 93 far 0 73 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.60 A): 11 out of 23 assignments used, quality = 1.00: * HB2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=84, 2.9/1220=43...(48) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.4 4.9=84, 2.9/1220=43...(53) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.1-5.3 4.9=84, 2.9/1231=43...(48) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.7-4.7 4.8=86, 3.0/2663=41...(55) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=84, 2.9/1231=43...(53) HB3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.0-4.7 4.8=86, 3.0/2663=42...(54) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.2-4.9 5.1=72, 3070/3.0=67...(60) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 3.6-4.8 5.1=72, 3069/3.0=62...(60) HB3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 3.3-4.8 5.1=72, 3070/3.0=67...(61) HB2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 3.9-5.2 5.1=72, 3069/3.0=62...(60) HB3 LYS 76 + HE3 LYS 85 OK 25 92 35 78 3.8-10.6 2618/3.5=19...(17) HB3 LYS 76 - HE2 LYS 85 poor 19 96 25 78 3.7-9.2 2618/3.5=19...(19) HB3 GLU 28 - HE3 LYS 93 far 4 82 5 - 5.9-18.0 HB3 GLU 28 - HE3 LYS 61 far 0 66 0 - 6.4-21.5 HB3 GLU 28 - HE2 LYS 93 far 0 96 0 - 7.1-18.5 HB3 GLU 28 - HE2 LYS 61 far 0 66 0 - 7.9-22.4 HB3 LYS 76 - HE3 LYS 93 far 0 83 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 97 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 85 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 96 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 58 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.58 A): 11 out of 33 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-4.4 4.9=83, 2.9/1220=43...(53) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-4.4 4.9=83, 2.9/1231=43...(53) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-5.1 4.9=83, 2.9/1220=43...(48) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=83, 2.9/1231=43...(48) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.7-4.7 4.8=85, 3.0/2663=41...(54) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 2.2-4.9 3070/3.0=77, 5.1=71...(61) HB3 LYS 85 + HE3 LYS 85 OK 89 89 100 100 2.0-4.7 4.8=85, 3.0/2663=41...(54) HB3 LYS 93 + HE3 LYS 93 OK 76 76 100 100 3.3-4.8 3070/3.0=77, 5.1=71...(62) HB2 LYS 24 + HE2 LYS 93 OK 28 71 40 99 4.8-24.6 ~11335=57, ~10891=56...(21) HB2 LYS 24 + HE3 LYS 93 OK 28 57 50 97 4.2-24.4 3.0/11335=61...(16) HB3 LYS 76 + HE3 LYS 85 OK 22 83 35 76 3.8-10.6 2618/3.5=18...(17) HB3 LYS 76 - HE2 LYS 85 poor 17 88 25 76 3.7-9.2 2618/3.5=18...(18) HB3 ARG 89 - HE2 LYS 93 far 7 71 10 - 4.2-12.9 HB2 LYS 24 - HE2 LYS 61 far 7 45 15 - 5.1-20.7 HB3 ARG 89 - HE3 LYS 93 far 6 57 10 - 4.5-12.6 HB3 GLU 28 - HE3 LYS 93 far 4 72 5 - 5.9-18.0 HB2 LYS 24 - HE3 LYS 61 far 2 45 5 - 4.5-20.0 HB3 GLU 28 - HE3 LYS 61 far 0 57 0 - 6.4-21.5 HB ILE 101 - HE3 LYS 93 far 0 55 0 - 6.8-18.4 HB3 GLU 28 - HE2 LYS 93 far 0 87 0 - 7.1-18.5 HB ILE 101 - HE2 LYS 93 far 0 68 0 - 7.1-19.6 HB ILE 101 - HE2 LYS 61 far 0 43 0 - 7.2-13.5 HB ILE 101 - HE3 LYS 61 far 0 43 0 - 7.8-12.9 HB3 GLU 28 - HE2 LYS 61 far 0 57 0 - 7.9-22.4 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 8.0-13.8 HB3 LYS 76 - HE3 LYS 93 far 0 74 0 - 8.3-16.9 HB3 LEU 69 - HE3 LYS 93 far 0 46 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 97 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 78 0 - 8.8-13.8 HB3 LYS 76 - HE2 LYS 93 far 0 89 0 - 9.2-17.4 HB3 LEU 69 - HE2 LYS 93 far 0 57 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 65 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.37 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.5-3.9 3.6=84, 1180/1.8=34...(47) HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.5-4.0 3.6=84, 1180/1.8=34...(47) HB2 LYS 76 - HE2 LYS 85 far 15 97 15 - 4.0-7.5 HB2 LYS 76 - HE3 LYS 85 far 14 93 15 - 3.0-8.8 HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.7-10.2 HG12 ILE 91 - HE3 LYS 93 far 0 62 0 - 6.7-12.0 HG12 ILE 91 - HE3 LYS 85 far 0 70 0 - 7.1-11.8 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 7.2-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 76 0 - 8.2-12.9 HB2 LYS 76 - HE3 LYS 93 far 0 84 0 - 9.0-16.7 HB3 LEU 66 - HE3 LYS 93 far 0 89 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 1221 from cnoeabs.peaks (1.60, 2.95, 41.80 ppm; 3.60 A): 11 out of 32 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.1-4.2 3.6=100 HD2 LYS 61 + HE3 LYS 61 OK 70 70 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 70 70 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 70 70 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 70 70 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HE2 LYS 85 OK 65 65 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 60 60 100 100 2.4-3.0 2.9=100 HB2 LEU 87 + HE2 LYS 85 OK 36 93 40 98 1.9-7.0 8886=43, 8886/1.8=33...(44) HB2 LEU 87 + HE3 LYS 85 OK 26 88 30 98 2.3-7.5 8886=44, 8886/1.8=33...(44) HD2 LYS 24 + HE2 LYS 93 OK 24 65 40 91 3.0-26.6 11361/1.8=42, ~11335=35...(17) HD2 LYS 24 - HE3 LYS 93 poor 20 53 45 83 1.9-26.4 3.0/11335=42, 11361=34...(12) HD2 LYS 24 - HE2 LYS 61 far 2 41 5 - 4.0-23.2 HD2 LYS 24 - HE3 LYS 61 far 2 41 5 - 5.1-22.5 HB2 LEU 97 - HE3 LYS 93 far 0 89 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 95 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 100 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 93 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 88 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 78 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 86 0 - 7.0-20.3 HB2 LEU 97 - HE3 LYS 61 far 0 73 0 - 7.6-14.1 HD3 LYS 61 - HE2 LYS 93 far 0 99 0 - 7.6-21.5 HB2 LEU 97 - HE2 LYS 61 far 0 73 0 - 8.0-14.4 HB3 LEU 64 - HE2 LYS 93 far 0 92 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 86 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 99 0 - 8.4-13.4 HD2 LYS 61 - HE2 LYS 93 far 0 99 0 - 8.8-20.6 HB3 LEU 64 - HE2 LYS 61 far 0 62 0 - 9.1-14.9 HB2 LEU 87 - HE3 LYS 93 far 0 79 0 - 9.3-16.2 HB3 LEU 64 - HE3 LYS 61 far 0 62 0 - 9.4-14.1 HG3 ARG 144 - HE3 LYS 85 far 0 86 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1222 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.07 A): 8 out of 29 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 82 82 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 78 78 100 100 2.2-3.0 3.0=100 HG LEU 97 - HE3 LYS 93 far 4 72 5 - 4.3-11.8 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 4.6-13.2 HB2 MET 68 - HE2 LYS 93 far 0 100 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 89 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 90 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 90 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 100 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 7.9-15.0 HD2 LYS 93 - HE2 LYS 61 far 0 66 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 62 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 60 0 - 8.7-16.2 HG LEU 97 - HE3 LYS 61 far 0 57 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 57 0 - 9.3-15.2 HD2 LYS 93 - HE3 LYS 61 far 0 66 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 62 0 - 9.6-20.9 HB2 PRO 57 - HE3 LYS 61 far 0 60 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 62 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.31 A): 10 out of 35 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 64 65 100 99 1.8-4.0 4.8=32, 3.0/2663=25...(52) HD3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 59 60 100 99 1.9-4.0 4.8=32, 3.0/2663=25...(52) HG LEU 97 - HE2 LYS 93 far 5 96 5 - 4.6-13.2 HG LEU 97 - HE3 LYS 93 far 4 83 5 - 4.3-11.8 HB2 MET 68 - HE2 LYS 93 far 0 96 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 83 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 87 0 - 5.7-13.9 HB ILE 58 - HE3 LYS 61 far 0 39 0 - 5.9-10.2 HB ILE 58 - HE2 LYS 61 far 0 39 0 - 6.1-11.0 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 6.2-9.3 HB2 LEU 95 - HE3 LYS 93 far 0 87 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 6.5-14.2 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.0-9.7 HB VAL 71 - HE2 LYS 93 far 0 99 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 99 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 7.9-15.0 HD2 LYS 93 - HE2 LYS 61 far 0 72 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 50 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 48 0 - 8.7-16.2 HG LEU 97 - HE3 LYS 61 far 0 67 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 67 0 - 9.3-15.2 HD2 LYS 93 - HE3 LYS 61 far 0 72 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 76 0 - 9.6-20.9 HB2 PRO 57 - HE3 LYS 61 far 0 48 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 50 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1224 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 95 95 - 100 HE3 LYS 93 + HE3 LYS 93 OK 83 83 - 100 HE2 LYS 61 + HE2 LYS 61 OK 60 60 - 100 HE3 LYS 61 + HE3 LYS 61 OK 60 60 - 100 Peak 1225 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 HE2 LYS 61 + HE2 LYS 61 OK 66 66 - 100 HE3 LYS 61 + HE3 LYS 61 OK 66 66 - 100 Reference assignment not found: HE3 LYS 48 - HE2 LYS 48 Peak 1228 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 4.98 A): 6 out of 17 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 3.6-5.6 1173/3.6=85, 1184/3.6=83...(38) HA LYS 48 + HE2 LYS 48 OK 99 99 100 100 4.0-6.0 1173/3.6=85, 1184/3.6=83...(39) HA3 GLY 94 + HE2 LYS 93 OK 70 100 80 88 2.0-8.6 9046/5.9=36, 9054/5.1=23...(10) HA3 GLY 94 + HE3 LYS 93 OK 68 97 80 88 1.6-7.8 9046/5.9=36, 9054/5.1=23...(10) HA ALA 60 + HE3 LYS 61 OK 59 86 70 97 1.9-8.0 8333/5.8=41, 8334/3.8=36...(16) HA ALA 60 + HE2 LYS 61 OK 54 86 65 97 2.0-8.8 8333/5.8=41, 8334/3.8=36...(16) HA LEU 29 - HE3 LYS 93 poor 18 90 20 - 3.8-14.9 HA LEU 29 - HE2 LYS 93 far 5 95 5 - 3.7-15.2 HA LYS 86 - HE2 LYS 85 far 4 80 5 - 5.5-9.1 HA LYS 86 - HE3 LYS 85 far 4 80 5 - 5.7-8.8 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 7.9-13.0 HA LEU 29 - HE3 LYS 61 far 0 79 0 - 9.3-19.5 HA GLU 75 - HE3 LYS 85 far 0 72 0 - 9.4-14.0 HA GLU 75 - HE3 LYS 93 far 0 68 0 - 9.4-18.7 HA ALA 60 - HE3 LYS 93 far 0 97 0 - 9.4-18.0 HA ALA 60 - HE2 LYS 93 far 0 100 0 - 9.6-18.7 HA GLU 75 - HE2 LYS 93 far 0 72 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.49 A): 11 out of 23 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=78, 2.9/1231=43...(48) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-4.4 4.9=78, 2.9/1231=43...(53) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-5.1 4.9=78, 2.9/1231=42...(48) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.7-4.7 4.8=80, 3.0/2663=41...(54) HB3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.0-4.7 4.8=80, 3.0/2663=42...(54) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=78, 2.9/1231=42...(53) HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 2.2-4.9 5.1=67, 3070/3.0=65...(60) HB3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 3.3-4.8 5.1=67, 3070/3.0=65...(61) HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 3.6-4.8 5.1=67, 3069/3.0=60...(60) HB2 LYS 93 + HE3 LYS 93 OK 63 63 100 100 3.9-5.2 5.1=67, 3069/3.0=60...(60) HB3 LYS 76 + HE3 LYS 85 OK 26 96 35 76 3.8-10.6 2618/3.5=18...(17) HB3 LYS 76 - HE2 LYS 85 poor 18 96 25 77 3.7-9.2 2618/3.5=18...(19) HB3 GLU 28 - HE3 LYS 93 far 5 90 5 - 5.9-18.0 HB3 GLU 28 - HE3 LYS 61 far 0 79 0 - 6.4-21.5 HB3 GLU 28 - HE2 LYS 93 far 0 95 0 - 7.1-18.5 HB3 GLU 28 - HE2 LYS 61 far 0 79 0 - 7.9-22.4 HB3 LYS 76 - HE3 LYS 93 far 0 92 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 100 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 94 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 96 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 62 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.48 A): 10 out of 33 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-4.4 4.9=77, 2.9/1231=43...(53) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.4 4.9=77, 2.9/1231=42...(53) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.1-5.3 4.9=77, 2.9/1231=43...(48) HB2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.4-5.1 4.9=77, 2.9/1231=42...(48) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.7-4.7 4.8=80, 3.0/2663=41...(54) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.0-4.7 4.8=80, 3.0/2663=41...(54) HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 2.2-4.9 3070/3.0=75, 5.1=66...(61) HB3 LYS 93 + HE3 LYS 93 OK 85 85 100 100 3.3-4.8 3070/3.0=75, 5.1=66...(62) HB2 LYS 24 + HE3 LYS 93 OK 32 65 50 98 4.2-24.4 3.0/11335=68...(16) HB2 LYS 24 + HE2 LYS 93 OK 24 70 35 99 4.8-24.6 ~11335=55, ~10891=54...(21) HB3 LYS 76 - HE3 LYS 85 poor 20 88 30 75 3.8-10.6 2618/3.5=18...(17) HB3 LYS 76 - HE2 LYS 85 poor 17 88 25 75 3.7-9.2 2618/3.5=18...(18) HB3 ARG 89 - HE2 LYS 93 far 7 70 10 - 4.2-12.9 HB3 ARG 89 - HE3 LYS 93 far 7 65 10 - 4.5-12.6 HB2 LYS 24 - HE2 LYS 61 far 6 55 10 - 5.1-20.7 HB3 GLU 28 - HE3 LYS 93 far 4 81 5 - 5.9-18.0 HB2 LYS 24 - HE3 LYS 61 far 3 55 5 - 4.5-20.0 HB3 GLU 28 - HE3 LYS 61 far 0 70 0 - 6.4-21.5 HB ILE 101 - HE3 LYS 93 far 0 63 0 - 6.8-18.4 HB3 GLU 28 - HE2 LYS 93 far 0 86 0 - 7.1-18.5 HB ILE 101 - HE2 LYS 93 far 0 67 0 - 7.1-19.6 HB ILE 101 - HE2 LYS 61 far 0 53 0 - 7.2-13.5 HB ILE 101 - HE3 LYS 61 far 0 53 0 - 7.8-12.9 HB3 GLU 28 - HE2 LYS 61 far 0 70 0 - 7.9-22.4 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 8.0-13.8 HB3 LYS 76 - HE3 LYS 93 far 0 83 0 - 8.3-16.9 HB3 LEU 69 - HE3 LYS 93 far 0 52 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 100 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 86 0 - 8.8-13.8 HB3 LYS 76 - HE2 LYS 93 far 0 88 0 - 9.2-17.4 HB3 LEU 69 - HE2 LYS 93 far 0 56 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 70 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.33 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.5-4.0 3.6=80, 1180/1.8=33...(47) HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.5-3.9 3.6=80, 1180/1.8=33...(47) HB2 LYS 76 - HE2 LYS 85 far 15 97 15 - 4.0-7.5 HB2 LYS 76 - HE3 LYS 85 far 14 97 15 - 3.0-8.8 HG3 LYS 86 - HE3 LYS 85 far 0 82 0 - 6.7-10.2 HG12 ILE 91 - HE3 LYS 93 far 0 70 0 - 6.7-12.0 HG12 ILE 91 - HE3 LYS 85 far 0 75 0 - 7.1-11.8 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 7.2-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 75 0 - 8.2-12.9 HB2 LYS 76 - HE3 LYS 93 far 0 93 0 - 9.0-16.7 HB3 LEU 66 - HE3 LYS 93 far 0 97 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (1.60, 2.95, 41.80 ppm; 3.10 A): 10 out of 32 assignments used, quality = 1.00: * HG3 LYS 48 + HE3 LYS 48 OK 99 100 100 99 2.1-4.2 3.6=65, 1.8/1231=31...(44) HG3 LYS 48 + HE2 LYS 48 OK 98 99 100 99 2.0-3.8 3.6=65, 1.8/1231=31...(44) HD2 LYS 61 + HE3 LYS 61 OK 83 83 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 83 83 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 83 83 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 83 83 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HE2 LYS 85 OK 65 65 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.4-3.0 2.9=100 HB2 LEU 87 + HE3 LYS 85 OK 21 92 25 91 2.3-7.5 8886=30, 8886/1.8=25...(40) HB2 LEU 87 + HE2 LYS 85 OK 21 93 25 90 1.9-7.0 8886=29, 8886/1.8=25...(39) HD2 LYS 24 - HE2 LYS 93 poor 19 64 30 - 3.0-26.6 HD2 LYS 24 - HE3 LYS 93 poor 17 60 35 80 1.9-26.4 11361=38, 3.0/11335=37...(12) HD2 LYS 24 - HE2 LYS 61 far 3 50 5 - 4.0-23.2 HD2 LYS 24 - HE3 LYS 61 far 0 50 0 - 5.1-22.5 HB2 LEU 97 - HE3 LYS 93 far 0 96 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 93 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 99 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 95 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 96 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 86 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 94 0 - 7.0-20.3 HB2 LEU 97 - HE3 LYS 61 far 0 86 0 - 7.6-14.1 HD3 LYS 61 - HE2 LYS 93 far 0 98 0 - 7.6-21.5 HB2 LEU 97 - HE2 LYS 61 far 0 86 0 - 8.0-14.4 HB3 LEU 64 - HE2 LYS 93 far 0 91 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 94 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 99 0 - 8.4-13.4 HD2 LYS 61 - HE2 LYS 93 far 0 98 0 - 8.8-20.6 HB3 LEU 64 - HE2 LYS 61 far 0 75 0 - 9.1-14.9 HB2 LEU 87 - HE3 LYS 93 far 0 88 0 - 9.3-16.2 HB3 LEU 64 - HE3 LYS 61 far 0 75 0 - 9.4-14.1 HG3 ARG 144 - HE3 LYS 85 far 0 91 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1233 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 2.95 A): 8 out of 29 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=98, 3.0/1231=20...(19) HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=98, 3.0/1231=20...(19) HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=98, 3.0/1231=20...(19) HD3 LYS 48 + HE2 LYS 48 OK 97 98 100 100 2.6-3.0 3.0=98, 3.0/1231=20...(19) HD2 LYS 93 + HE2 LYS 93 OK 95 95 100 100 2.2-3.0 3.0=98, 3051/3.8=33...(45) HD3 LYS 93 + HE2 LYS 93 OK 91 91 100 100 2.2-3.0 3.0=98, 3052/3.8=33...(45) HD2 LYS 93 + HE3 LYS 93 OK 90 90 100 100 2.2-3.0 3.0=98, 3051/3.8=33...(46) HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=98, 3052/3.8=33...(46) HG LEU 97 - HE3 LYS 93 far 4 81 5 - 4.3-11.8 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 4.6-13.2 HB2 MET 68 - HE2 LYS 93 far 0 99 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 96 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 97 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 97 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 100 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 7.9-15.0 HD2 LYS 93 - HE2 LYS 61 far 0 79 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 75 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 73 0 - 8.7-16.2 HG LEU 97 - HE3 LYS 61 far 0 70 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 70 0 - 9.3-15.2 HD2 LYS 93 - HE3 LYS 61 far 0 79 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 70 0 - 9.6-20.9 HB2 PRO 57 - HE3 LYS 61 far 0 73 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 75 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.37 A): 10 out of 35 assignments used, quality = 1.00: * HD3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 64 65 100 99 1.8-4.0 4.8=34, 3.0/2663=26...(52) HB2 LYS 85 + HE3 LYS 85 OK 64 64 100 99 1.9-4.0 4.8=34, 3.0/2663=26...(52) HG LEU 97 - HE2 LYS 93 far 5 96 5 - 4.6-13.2 HB2 MET 68 - HE2 LYS 93 far 5 96 5 - 4.8-12.6 HG LEU 97 - HE3 LYS 93 far 5 92 5 - 4.3-11.8 HB2 MET 68 - HE3 LYS 93 far 5 92 5 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 98 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 95 0 - 5.7-13.9 HB ILE 58 - HE3 LYS 61 far 0 48 0 - 5.9-10.2 HB ILE 58 - HE2 LYS 61 far 0 48 0 - 6.1-11.0 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 6.2-9.3 HB2 LEU 95 - HE3 LYS 93 far 0 95 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 6.5-14.2 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.0-9.7 HB VAL 71 - HE2 LYS 93 far 0 98 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 98 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 7.9-15.0 HD2 LYS 93 - HE2 LYS 61 far 0 86 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 62 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 59 0 - 8.7-16.2 HG LEU 97 - HE3 LYS 61 far 0 80 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 80 0 - 9.3-15.2 HD2 LYS 93 - HE3 LYS 61 far 0 86 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 85 0 - 9.6-20.9 HB2 PRO 57 - HE3 LYS 61 far 0 59 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 62 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 HE2 LYS 61 + HE2 LYS 61 OK 73 73 - 100 HE3 LYS 61 + HE3 LYS 61 OK 73 73 - 100 Reference assignment not found: HE2 LYS 48 - HE3 LYS 48 Peak 1236 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 95 95 - 100 HE2 LYS 61 + HE2 LYS 61 OK 79 79 - 100 HE3 LYS 61 + HE3 LYS 61 OK 79 79 - 100 Peak 1238 from cnoeabs.peaks (7.39, 4.27, 55.41 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 114 - HA ARG 49 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1239 from cnoeabs.peaks (4.27, 4.27, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 49 + HA ARG 49 OK 100 100 - 100 Peak 1240 from cnoeabs.peaks (1.74, 4.27, 55.41 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 ARG 140 - HA ARG 49 far 0 100 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (1.34, 4.27, 55.41 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (1.39, 4.27, 55.41 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.7-3.8 3.9=88, 1.8/1243=74...(26) HG LEU 132 - HA ARG 49 far 0 98 0 - 9.4-13.0 HD2 LYS 114 - HA ARG 49 far 0 81 0 - 9.6-13.9 Violated in 2 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (1.61, 4.27, 55.41 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-4.1 3.9=96, 1.8/1242=79...(20) HG3 LYS 48 - HA ARG 49 far 5 95 5 - 3.2-6.7 Violated in 10 structures by 0.05 A. Peak 1244 from cnoeabs.peaks (2.07, 4.27, 55.41 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.4-5.0 5.2=100 HG2 PRO 118 + HA ARG 49 OK 59 90 70 93 4.5-9.8 1253/3.0=33...(10) HB2 PRO 129 - HA ARG 49 far 15 99 15 - 6.4-11.9 HB2 PRO 52 - HA ARG 49 far 0 90 0 - 7.6-8.8 HG2 GLU 122 - HA ARG 49 far 0 99 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 1245 from cnoeabs.peaks (3.08, 4.27, 55.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.5-5.2 5.2=100 HA TYR 119 - HA ARG 49 far 0 100 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (7.66, 4.27, 55.41 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 50 + HA ARG 49 OK 100 100 100 100 2.8-3.4 3.6=100 HD21 ASN 130 - HA ARG 49 far 0 95 0 - 6.7-13.5 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (7.39, 1.74, 30.11 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 49 + HB2 ARG 49 OK 100 100 100 100 3.4-3.7 3.7=100 H LYS 114 - HB3 ARG 109 far 0 39 0 - 7.1-8.8 H LYS 114 - HB2 ARG 49 far 0 100 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 1248 from cnoeabs.peaks (4.27, 1.74, 30.11 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 97 0 - 5.1-6.4 HA PRO 118 - HB2 ARG 49 far 0 99 0 - 6.2-10.5 HA ARG 140 - HB3 ARG 109 far 0 38 0 - 6.3-12.6 HA ARG 140 - HB2 ARG 49 far 0 100 0 - 7.4-19.2 HA ALA 135 - HB3 ARG 109 far 0 35 0 - 8.5-10.9 HA ARG 89 - HB3 ARG 109 far 0 26 0 - 8.9-12.3 HA LEU 95 - HB3 ARG 109 far 0 39 0 - 9.7-18.1 HA SER 138 - HB3 ARG 109 far 0 37 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (1.74, 1.74, 30.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB2 ARG 49 OK 100 100 - 100 HB3 ARG 109 + HB3 ARG 109 OK 28 28 - 100 Peak 1250 from cnoeabs.peaks (1.34, 1.74, 30.11 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 5.4-9.8 HG2 LYS 85 - HB3 ARG 109 far 0 25 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (1.39, 1.74, 30.11 ppm; 3.47 A): 2 out of 11 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 38 38 100 100 1.8-1.8 1.8=100 HG LEU 132 - HB3 ARG 109 far 0 36 0 - 5.4-10.6 HB VAL 82 - HB3 ARG 109 far 0 32 0 - 5.4-9.8 HD2 LYS 114 - HB3 ARG 109 far 0 26 0 - 6.5-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 6.9-11.1 HG LEU 132 - HB2 ARG 49 far 0 98 0 - 7.2-10.9 HD2 LYS 114 - HB2 ARG 49 far 0 81 0 - 8.1-12.7 HB2 LEU 69 - HB3 ARG 109 far 0 39 0 - 8.5-11.0 HG LEU 116 - HB3 ARG 109 far 0 31 0 - 9.3-12.3 HG LEU 116 - HB2 ARG 49 far 0 90 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (1.61, 1.74, 30.11 ppm; 4.31 A): 1 out of 9 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 108 - HB3 ARG 109 poor 17 37 45 - 3.6-7.9 HG3 LYS 48 - HB2 ARG 49 far 5 95 5 - 4.5-8.3 HG3 ARG 144 - HB3 ARG 109 far 0 39 0 - 5.9-19.0 HG2 ARG 144 - HB3 ARG 109 far 0 34 0 - 7.7-19.2 HB2 LEU 97 - HB3 ARG 109 far 0 36 0 - 8.1-15.4 HB2 LEU 87 - HB3 ARG 109 far 0 39 0 - 8.7-13.0 HB3 LEU 64 - HB3 ARG 109 far 0 39 0 - 8.8-11.9 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 1253 from cnoeabs.peaks (2.07, 1.74, 30.11 ppm; 3.88 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 HG2 PRO 118 + HB2 ARG 49 OK 58 90 80 81 2.3-8.0 1298/3.7=23, 1280/3.0=22...(15) HB2 PRO 129 - HB2 ARG 49 poor 20 99 20 - 4.5-10.2 HG2 GLU 122 - HB2 ARG 49 far 0 99 0 - 7.4-14.6 HB2 PRO 52 - HB2 ARG 49 far 0 90 0 - 8.3-9.7 HG2 PRO 98 - HB3 ARG 109 far 0 22 0 - 9.3-16.6 HB3 GLU 142 - HB3 ARG 109 far 0 21 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (3.08, 1.74, 30.11 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-3.7 3.7=100 HB3 TRP 88 - HB3 ARG 109 poor 7 35 20 - 4.8-8.0 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 5.8-10.3 HE3 LYS 86 - HB3 ARG 109 far 0 32 0 - 5.9-9.9 HA TYR 119 - HB2 ARG 49 far 0 100 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (7.66, 1.74, 30.11 ppm; 5.15 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 50 + HB2 ARG 49 OK 100 100 100 100 4.3-4.7 4.7=100 HD21 ASN 130 - HB2 ARG 49 far 9 95 10 - 5.5-11.9 H VAL 82 - HB3 ARG 109 far 0 24 0 - 7.7-11.6 H GLU 122 - HB2 ARG 49 far 0 87 0 - 8.7-13.7 H LEU 97 - HB3 ARG 109 far 0 39 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 1256 from cnoeabs.peaks (7.39, 1.34, 30.11 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.7-3.2 3.7=100 H LYS 114 - HB3 ARG 49 far 0 100 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 1257 from cnoeabs.peaks (4.27, 1.34, 30.11 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HA2 GLY 50 + HB3 ARG 49 OK 81 97 90 92 4.4-5.6 2.9/6475=45, ~6474=31...(11) HA PRO 118 - HB3 ARG 49 far 0 99 0 - 6.7-10.4 HA ARG 140 - HB3 ARG 49 far 0 100 0 - 7.1-18.6 Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (1.74, 1.34, 30.11 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB3 ARG 49 far 0 100 0 - 6.5-15.8 Violated in 0 structures by 0.00 A. Peak 1259 from cnoeabs.peaks (1.34, 1.34, 30.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HB3 ARG 49 OK 100 100 - 100 Peak 1260 from cnoeabs.peaks (1.39, 1.34, 30.11 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 114 - HB3 ARG 49 far 0 81 0 - 7.0-11.1 HG LEU 132 - HB3 ARG 49 far 0 98 0 - 7.6-10.6 HG LEU 116 - HB3 ARG 49 far 0 90 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (1.61, 1.34, 30.11 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 48 - HB3 ARG 49 far 5 95 5 - 4.7-8.1 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (2.07, 1.34, 30.11 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.6-4.2 3.7=100 HG2 PRO 118 + HB3 ARG 49 OK 68 90 80 94 2.8-8.2 1253/1.8=36, 1280/3.0=33...(15) HB2 PRO 129 - HB3 ARG 49 far 10 99 10 - 5.6-10.7 HB2 PRO 52 - HB3 ARG 49 far 0 90 0 - 6.9-8.4 HG2 GLU 122 - HB3 ARG 49 far 0 99 0 - 7.9-14.8 Violated in 0 structures by 0.00 A. Peak 1263 from cnoeabs.peaks (3.08, 1.34, 30.11 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-4.2 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 100 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (7.66, 1.34, 30.11 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 50 + HB3 ARG 49 OK 99 100 100 99 3.3-4.2 4.7=99 HD21 ASN 130 - HB3 ARG 49 far 0 95 0 - 6.9-13.1 H GLU 122 - HB3 ARG 49 far 0 87 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (7.39, 1.39, 26.78 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.4-2.6 1274/1.8=76, 6464/3.0=70...(21) H LYS 114 - HG LEU 116 poor 18 72 45 56 4.4-7.0 9404/7444=27...(8) H LYS 114 - HG LEU 132 far 0 90 0 - 5.7-8.0 H LYS 114 - HG2 ARG 49 far 0 100 0 - 8.1-11.5 H ASP 41 - HG LEU 116 far 0 69 0 - 9.0-11.9 H ARG 49 - HG LEU 116 far 0 72 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (4.27, 1.39, 26.78 ppm; 4.02 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.7-3.8 3.9=100 HA PRO 118 - HG LEU 132 poor 17 87 30 65 2.2-7.6 3941/3.0=19, 3.6/4495=14...(11) HA2 GLY 50 - HG2 ARG 49 far 0 97 0 - 5.8-6.7 HA LEU 95 - HG LEU 116 far 0 72 0 - 6.4-15.6 HA PRO 118 - HG2 ARG 49 far 0 99 0 - 7.1-10.4 HA ALA 135 - HG LEU 132 far 0 84 0 - 7.2-8.4 HA PRO 118 - HG LEU 116 far 0 69 0 - 7.7-9.8 HA3 GLY 78 - HG LEU 132 far 0 87 0 - 8.8-11.2 HA ARG 49 - HG LEU 132 far 0 90 0 - 9.4-13.0 HA ARG 140 - HG2 ARG 49 far 0 100 0 - 9.5-20.7 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (1.74, 1.39, 26.78 ppm; 3.60 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 66 + HG LEU 116 OK 43 58 75 99 2.0-6.1 ~9393=41, 11089/2.1=37...(32) HB3 ARG 109 - HG LEU 132 far 0 71 0 - 5.4-10.6 HB ILE 83 - HG LEU 132 far 0 82 0 - 5.5-8.3 HB2 ARG 49 - HG LEU 132 far 0 90 0 - 7.2-10.9 HG3 ARG 140 - HG LEU 132 far 0 90 0 - 7.4-9.1 HB3 ARG 35 - HG LEU 116 far 0 40 0 - 7.5-14.5 HG LEU 95 - HG LEU 116 far 0 56 0 - 8.1-13.3 HG3 ARG 140 - HG2 ARG 49 far 0 100 0 - 8.8-18.7 HB3 ARG 109 - HG LEU 116 far 0 55 0 - 9.3-12.3 HB2 GLU 81 - HG LEU 132 far 0 90 0 - 9.7-11.3 HB2 ARG 49 - HG LEU 116 far 0 72 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (1.34, 1.39, 26.78 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 49 - HG LEU 132 far 0 90 0 - 7.6-10.6 HB VAL 82 - HG LEU 132 far 0 53 0 - 8.4-10.0 HB3 ARG 49 - HG LEU 116 far 0 72 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (1.39, 1.39, 26.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HG2 ARG 49 OK 100 100 - 100 HG LEU 132 + HG LEU 132 OK 86 86 - 100 HG LEU 116 + HG LEU 116 OK 59 59 - 100 Peak 1270 from cnoeabs.peaks (1.61, 1.39, 26.78 ppm; 3.29 A): 1 out of 11 assignments used, quality = 1.00: * HG3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 48 - HG2 ARG 49 far 5 95 5 - 2.7-6.5 HB2 LEU 79 - HG LEU 132 far 0 71 0 - 5.4-7.4 HB2 LEU 79 - HG LEU 116 far 0 55 0 - 7.3-10.5 HB3 LEU 26 - HG LEU 116 far 0 51 0 - 7.8-12.1 HG3 LYS 34 - HG LEU 116 far 0 62 0 - 7.9-19.3 HG3 ARG 49 - HG LEU 116 far 0 72 0 - 8.1-12.3 HG3 ARG 49 - HG LEU 132 far 0 90 0 - 8.2-12.0 HD2 LYS 24 - HG LEU 116 far 0 62 0 - 8.2-17.8 HG LEU 108 - HG LEU 116 far 0 70 0 - 8.6-12.0 HB3 LEU 64 - HG LEU 116 far 0 72 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1271 from cnoeabs.peaks (2.07, 1.39, 26.78 ppm; 4.57 A): 3 out of 18 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 76 90 85 99 3.6-8.2 ~10983=45, ~11511=39...(26) HG2 PRO 118 + HG LEU 132 OK 22 76 30 96 3.3-9.1 ~4503=26, ~4503=26...(22) HB2 PRO 129 - HG LEU 132 poor 18 88 20 - 5.5-8.7 HB2 PRO 52 - HG2 ARG 49 far 0 90 0 - 6.3-9.0 HB VAL 53 - HG LEU 116 far 0 40 0 - 6.3-9.1 HB2 GLU 131 - HG LEU 132 far 0 76 0 - 6.5-8.4 HD2 ARG 49 - HG LEU 132 far 0 90 0 - 6.6-11.6 HB2 PRO 129 - HG2 ARG 49 far 0 99 0 - 6.6-10.0 HB2 LEU 26 - HG LEU 116 far 0 72 0 - 6.9-11.5 HA ARG 35 - HG LEU 116 far 0 64 0 - 7.0-14.2 HG2 PRO 118 - HG LEU 116 far 0 59 0 - 7.3-10.8 HG2 GLU 122 - HG2 ARG 49 far 0 99 0 - 7.6-12.6 HG2 GLU 122 - HG LEU 132 far 0 87 0 - 7.6-15.4 HD2 ARG 49 - HG LEU 116 far 0 72 0 - 8.0-12.8 HG2 GLU 122 - HG LEU 116 far 0 70 0 - 9.0-12.4 HB VAL 53 - HG2 ARG 49 far 0 65 0 - 9.1-11.8 HB3 GLN 25 - HG LEU 116 far 0 44 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (3.08, 1.39, 26.78 ppm; 4.54 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 100 0 - 6.5-10.2 HA TYR 119 - HG LEU 132 far 0 89 0 - 6.8-11.4 HD3 ARG 49 - HG LEU 132 far 0 90 0 - 6.9-12.5 HD3 ARG 49 - HG LEU 116 far 0 72 0 - 7.5-11.6 HE3 LYS 34 - HG LEU 116 far 0 53 0 - 7.6-20.5 HA TYR 119 - HG LEU 116 far 0 71 0 - 7.7-9.5 HE2 LYS 34 - HG LEU 116 far 0 46 0 - 7.8-20.5 HB2 TYR 27 - HG LEU 116 far 0 55 0 - 8.4-16.7 HA2 GLY 78 - HG LEU 132 far 0 90 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 1273 from cnoeabs.peaks (7.66, 1.39, 26.78 ppm; 5.27 A): 2 out of 8 assignments used, quality = 1.00: * H GLY 50 + HG2 ARG 49 OK 100 100 100 100 3.4-4.8 6476=100, 3.6/1242=86...(16) H LEU 66 + HG LEU 116 OK 27 59 45 100 5.8-7.8 ~9372=62, ~9372=61...(15) H GLU 122 - HG LEU 132 far 0 73 0 - 7.6-12.2 HD21 ASN 130 - HG LEU 132 far 0 81 0 - 7.9-10.5 HD21 ASN 130 - HG2 ARG 49 far 0 95 0 - 8.4-14.1 H GLU 122 - HG2 ARG 49 far 0 87 0 - 8.9-12.5 H VAL 82 - HG LEU 132 far 0 62 0 - 9.0-10.3 H GLU 122 - HG LEU 116 far 0 56 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (7.39, 1.61, 26.78 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.1-3.4 6464/3.0=69, 6465/3.0=68...(21) H LYS 114 - HG3 ARG 49 far 0 100 0 - 7.1-11.4 H LYS 114 - HG LEU 108 far 0 92 0 - 9.1-11.5 H LYS 114 - HG3 ARG 144 far 0 68 0 - 9.4-16.9 H LYS 114 - HG2 ARG 144 far 0 53 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (4.27, 1.61, 26.78 ppm; 4.19 A): 3 out of 21 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.8-4.1 3.9=100 HA SER 138 + HG2 ARG 141 OK 40 58 70 100 4.5-6.0 9717/2.8=72...(13) HB THR 92 + HG LEU 108 OK 39 50 80 98 4.3-6.2 2.1/9026=41, ~10229=32...(21) HA GLU 142 - HG2 ARG 141 poor 20 38 55 96 3.3-7.0 ~7854=38, ~7852=34...(21) HA SER 138 - HG3 ARG 144 poor 19 64 30 - 2.3-13.3 HA GLU 142 - HG2 ARG 144 poor 19 32 60 - 5.0-8.2 HA ARG 140 - HG2 ARG 144 poor 16 52 30 - 3.3-8.9 HA GLU 142 - HG3 ARG 144 poor 15 42 35 - 4.8-9.1 HA ARG 89 - HG LEU 108 poor 14 69 20 - 5.0-7.5 HA SER 138 - HG2 ARG 144 poor 10 50 20 - 4.0-12.9 HA PRO 118 - HG3 ARG 49 far 5 99 5 - 5.5-10.5 HA ARG 140 - HG3 ARG 144 lone 3 67 30 16 1.8-7.8 3.6/7843=5, 4.9/2771=3...(5) HA ARG 140 - HG2 ARG 141 far 3 60 5 - 5.6-7.6 HA2 GLY 50 - HG3 ARG 49 far 0 97 0 - 6.6-7.4 HA LEU 95 - HG LEU 108 far 0 92 0 - 6.6-11.4 HA ALA 135 - HG3 ARG 144 far 0 62 0 - 7.0-17.4 HB THR 99 - HG LEU 108 far 0 90 0 - 7.9-12.6 HA ALA 135 - HG2 ARG 144 far 0 48 0 - 8.5-17.4 HA2 GLY 50 - HG3 ARG 144 far 0 63 0 - 9.4-24.3 HA ARG 140 - HG3 ARG 49 far 0 100 0 - 9.8-19.6 HA ALA 135 - HG2 ARG 141 far 0 55 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (1.74, 1.61, 26.78 ppm; 2.85 A): 3 out of 16 assignments used, quality = 1.00: * HB2 ARG 49 + HG3 ARG 49 OK 98 100 100 98 2.2-3.0 3.0=88, 3.0/1243=33...(15) HB3 ARG 144 + HG3 ARG 144 OK 62 62 100 100 2.2-2.4 3.0=90, 4896/1.8=31...(38) HB3 ARG 144 + HG2 ARG 144 OK 48 48 100 100 2.6-3.0 3.0=90, 4897/1.8=32...(39) HG LEU 95 - HG LEU 108 far 8 75 10 - 4.0-8.7 HB3 ARG 109 - HG LEU 108 far 4 73 5 - 3.6-7.9 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 4.8-10.3 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 5.5-9.9 HB3 ARG 109 - HG3 ARG 144 far 0 51 0 - 5.9-19.0 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 6.7-9.7 HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 6.7-8.9 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 7.0-11.6 HB3 ARG 109 - HG2 ARG 144 far 0 39 0 - 7.7-19.2 HG LEU 66 - HG LEU 108 far 0 77 0 - 8.1-13.0 HB ILE 83 - HG3 ARG 144 far 0 61 0 - 8.4-21.4 HB ILE 83 - HG LEU 108 far 0 85 0 - 8.5-11.8 HG3 ARG 140 - HG3 ARG 49 far 0 100 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 1277 from cnoeabs.peaks (1.34, 1.61, 26.78 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 82 - HG LEU 108 far 0 55 0 - 5.9-9.1 HD3 LYS 76 - HG LEU 108 far 0 92 0 - 7.6-12.7 QB ALA 60 - HG LEU 108 far 0 91 0 - 7.6-10.7 HG2 LYS 85 - HG LEU 108 far 0 67 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (1.39, 1.61, 26.78 ppm; 3.17 A): 1 out of 18 assignments used, quality = 1.00: * HG2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 69 - HG LEU 108 far 14 92 15 - 4.4-8.2 HB2 ARG 109 - HG LEU 108 far 5 90 5 - 3.9-8.1 HB VAL 82 - HG LEU 108 far 0 81 0 - 5.9-9.1 HD2 LYS 114 - HG3 ARG 144 far 0 47 0 - 6.1-19.5 HB2 ARG 109 - HG3 ARG 144 far 0 66 0 - 6.3-19.3 HD2 LYS 114 - HG2 ARG 144 far 0 36 0 - 6.9-20.4 HG2 LYS 86 - HG3 ARG 144 far 0 67 0 - 7.0-25.5 HG2 LYS 24 - HG LEU 108 far 0 60 0 - 7.5-18.4 HG3 LYS 93 - HG LEU 108 far 0 53 0 - 7.7-13.0 HB2 ARG 109 - HG2 ARG 144 far 0 51 0 - 8.0-19.6 HG LEU 116 - HG3 ARG 49 far 0 90 0 - 8.1-12.3 HG2 LYS 86 - HG2 ARG 144 far 0 52 0 - 8.2-25.4 HG LEU 132 - HG3 ARG 49 far 0 98 0 - 8.2-12.0 HD2 LYS 114 - HG3 ARG 49 far 0 81 0 - 8.4-13.0 HG LEU 116 - HG LEU 108 far 0 79 0 - 8.6-12.0 HD2 LYS 114 - HG LEU 108 far 0 69 0 - 8.9-14.0 HG2 LYS 86 - HG LEU 108 far 0 91 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (1.61, 1.61, 26.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HG3 ARG 49 OK 100 100 - 100 HG LEU 108 + HG LEU 108 OK 90 90 - 100 HG3 ARG 144 + HG3 ARG 144 OK 68 68 - 100 HG2 ARG 141 + HG2 ARG 141 OK 58 58 - 100 HG2 ARG 144 + HG2 ARG 144 OK 47 47 - 100 Peak 1280 from cnoeabs.peaks (2.07, 1.61, 26.78 ppm; 4.41 A): 2 out of 13 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 + HG3 ARG 49 OK 81 90 90 99 1.9-7.8 ~10983=42, ~11511=36...(28) HB3 GLU 142 - HG3 ARG 144 poor 17 39 45 - 3.1-9.2 HB3 GLU 142 - HG2 ARG 141 poor 17 34 50 - 4.6-8.0 HB3 GLU 142 - HG2 ARG 144 poor 16 29 55 - 2.6-8.6 HB2 PRO 129 - HG3 ARG 49 far 10 99 10 - 5.5-9.3 HG2 PRO 98 - HG LEU 108 far 0 60 0 - 6.3-11.5 HG2 GLU 122 - HG3 ARG 49 far 0 99 0 - 6.8-12.4 HG3 PRO 98 - HG LEU 108 far 0 84 0 - 6.8-11.7 HB2 PRO 52 - HG3 ARG 49 far 0 90 0 - 7.4-9.6 HB3 GLN 62 - HG LEU 108 far 0 92 0 - 8.9-14.9 HB VAL 53 - HG3 ARG 49 far 0 65 0 - 9.5-12.3 HB2 LEU 26 - HG LEU 108 far 0 92 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 1281 from cnoeabs.peaks (3.08, 1.61, 26.78 ppm; 4.19 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 88 + HG LEU 108 OK 69 86 85 94 1.8-6.2 10166/2.1=27, ~9266=26...(17) HA TYR 119 - HG3 ARG 49 far 10 100 10 - 5.4-10.5 HE2 LYS 86 - HG3 ARG 144 far 9 58 15 - 4.3-23.3 HE3 LYS 86 - HG3 ARG 144 far 6 57 10 - 3.6-23.3 HE2 LYS 86 - HG2 ARG 144 far 2 45 5 - 5.4-23.2 HE3 LYS 86 - HG2 ARG 144 far 2 44 5 - 4.9-23.1 HB2 HIS 10 - HG3 ARG 144 far 0 37 0 - 9.5-42.6 HE3 LYS 86 - HG LEU 108 far 0 81 0 - 9.6-13.9 HE2 LYS 86 - HG LEU 108 far 0 82 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (1.74, 2.07, 44.17 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 HG3 ARG 140 - HD2 ARG 49 far 0 100 0 - 8.5-18.2 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.34, 2.07, 44.17 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.6-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (1.39, 2.07, 44.17 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 132 - HD2 ARG 49 far 0 98 0 - 6.6-11.6 HD2 LYS 114 - HD2 ARG 49 far 0 81 0 - 7.8-14.0 HG LEU 116 - HD2 ARG 49 far 0 90 0 - 8.0-12.8 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (1.61, 2.07, 44.17 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD2 ARG 49 far 5 95 5 - 2.9-9.0 Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (2.07, 2.07, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 49 + HD2 ARG 49 OK 100 100 - 100 Peak 1290 from cnoeabs.peaks (3.08, 2.07, 44.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 119 - HD2 ARG 49 far 10 100 10 - 4.3-8.7 Violated in 0 structures by 0.00 A. Peak 1293 from cnoeabs.peaks (4.27, 3.08, 44.17 ppm; 5.25 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.5-5.2 5.2=100 HA PRO 118 + HD3 ARG 49 OK 59 99 60 100 5.7-8.2 2.3/11511=86...(15) HA2 GLY 50 - HD3 ARG 49 far 5 97 5 - 6.7-8.7 HA ARG 140 - HD3 ARG 49 far 0 100 0 - 8.2-22.0 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (1.74, 3.08, 44.17 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.8-3.7 3.7=100 HG3 ARG 140 - HD3 ARG 49 far 0 100 0 - 6.8-19.2 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (1.34, 3.08, 44.17 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-4.2 3.7=100 Violated in 7 structures by 0.03 A. Peak 1296 from cnoeabs.peaks (1.39, 3.08, 44.17 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 132 - HD3 ARG 49 far 0 98 0 - 6.9-12.5 HG LEU 116 - HD3 ARG 49 far 0 90 0 - 7.5-11.6 HD2 LYS 114 - HD3 ARG 49 far 0 81 0 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (1.61, 3.08, 44.17 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD3 ARG 49 far 5 95 5 - 2.5-8.7 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (2.07, 3.08, 44.17 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HD3 ARG 49 OK 75 90 85 97 2.6-5.9 1.8/10983=47...(31) HB2 PRO 129 - HD3 ARG 49 far 5 99 5 - 4.9-8.6 HG2 GLU 122 - HD3 ARG 49 far 0 99 0 - 5.4-11.2 HB2 PRO 52 - HD3 ARG 49 far 0 90 0 - 8.0-10.6 HB VAL 53 - HD3 ARG 49 far 0 65 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (3.08, 3.08, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 49 + HD3 ARG 49 OK 100 100 - 100 Peak 1301 from cnoeabs.peaks (7.66, 4.26, 44.44 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 50 + HA2 GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 HD21 ASN 130 - HA2 GLY 50 far 0 95 0 - 8.5-16.4 Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (4.26, 4.26, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 50 + HA2 GLY 50 OK 100 100 - 100 Peak 1303 from cnoeabs.peaks (3.82, 4.26, 44.44 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 50 + HA2 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 47 - HA2 GLY 50 far 7 73 10 - 3.6-7.0 HD2 PRO 118 - HA2 GLY 50 far 0 99 0 - 8.2-11.6 HA GLN 133 - HA2 GLY 50 far 0 96 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 1304 from cnoeabs.peaks (8.01, 4.26, 44.44 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * H THR 51 + HA2 GLY 50 OK 100 100 100 100 3.1-3.4 3.6=100 H GLN 47 - HA2 GLY 50 far 0 76 0 - 6.1-9.0 H ARG 145 - HA2 GLY 50 far 0 99 0 - 7.1-24.8 H ARG 140 - HA2 GLY 50 far 0 83 0 - 8.5-19.2 H ARG 144 - HA2 GLY 50 far 0 89 0 - 9.3-24.7 H GLN 133 - HA2 GLY 50 far 0 57 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 1305 from cnoeabs.peaks (7.66, 3.82, 44.44 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + HA3 GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (4.26, 3.82, 44.44 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 50 + HA3 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 49 - HA3 GLY 50 far 15 97 15 - 4.4-5.1 HA ARG 140 - HA3 GLY 50 far 0 93 0 - 7.6-20.3 HA ARG 141 - HA3 GLY 50 far 0 71 0 - 9.0-21.7 HA GLU 142 - HA3 GLY 50 far 0 93 0 - 9.8-26.2 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (3.82, 3.82, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 50 + HA3 GLY 50 OK 100 100 - 100 Peak 1308 from cnoeabs.peaks (8.01, 3.82, 44.44 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * H THR 51 + HA3 GLY 50 OK 100 100 100 100 3.2-3.4 3.6=100 H GLN 47 - HA3 GLY 50 far 0 76 0 - 6.7-8.5 H ARG 145 - HA3 GLY 50 far 0 99 0 - 7.6-26.3 H ARG 144 - HA3 GLY 50 far 0 89 0 - 9.6-25.7 H ARG 140 - HA3 GLY 50 far 0 83 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (4.72, 4.72, 56.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HA THR 51 OK 100 100 - 100 Peak 1311 from cnoeabs.peaks (4.36, 4.72, 56.39 ppm; 6.16 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 51 + HA THR 51 OK 100 100 100 100 2.2-2.4 3.0=100 HA ARG 144 - HA THR 51 far 0 100 0 - 10.0-24.7 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (0.96, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HA THR 51 OK 100 100 100 100 3.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (8.01, 4.36, 69.71 ppm; 4.84 A): 1 out of 6 assignments used, quality = 1.00: * H THR 51 + HB THR 51 OK 100 100 100 100 3.0-3.6 4.0=100 H ARG 140 - HB THR 51 far 4 83 5 - 5.5-14.6 H GLN 47 - HB THR 51 far 0 76 0 - 6.7-8.7 H ARG 144 - HB THR 51 far 0 89 0 - 7.8-21.0 H GLN 133 - HB THR 51 far 0 57 0 - 8.3-11.7 H ARG 145 - HB THR 51 far 0 99 0 - 8.6-21.7 Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (4.72, 4.36, 69.71 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.2-2.4 3.0=100 HA TYR 117 + HB THR 51 OK 22 68 50 65 6.1-10.0 ~10462=29, 1318/2.1=26...(5) HA LEU 116 - HB THR 51 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (4.36, 4.36, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HB THR 51 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (0.96, 4.36, 69.71 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HB THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.01, 0.96, 19.03 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * H THR 51 + QG2 THR 51 OK 100 100 100 100 1.8-2.3 6489=100, 6484/8192=39...(18) H GLN 47 + QG2 THR 51 OK 25 76 50 65 4.2-5.9 3.6/10501=24...(11) H ARG 140 - QG2 THR 51 far 0 83 0 - 5.8-13.0 H GLN 133 - QG2 THR 51 far 0 57 0 - 6.3-8.6 H ARG 144 - QG2 THR 51 far 0 89 0 - 8.2-17.9 H ARG 145 - QG2 THR 51 far 0 99 0 - 8.7-18.2 Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (4.72, 0.96, 19.03 ppm; 6.16 A): 3 out of 3 assignments used, quality = 1.00: * HA THR 51 + QG2 THR 51 OK 100 100 100 100 3.0-3.2 3.2=100 HA TYR 117 + QG2 THR 51 OK 57 68 100 84 3.6-7.0 3.0/10462=39...(8) HA LEU 116 + QG2 THR 51 OK 21 99 100 21 4.7-7.1 4760/10648=7...(6) Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (4.36, 0.96, 19.03 ppm; 2.72 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (0.96, 0.96, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + QG2 THR 51 OK 100 100 - 100 Peak 1321 from cnoeabs.peaks (4.72, 3.26, 50.40 ppm; 6.16 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 51 + HD2 PRO 52 OK 100 100 100 100 2.1-3.1 3.8=100 HA TYR 117 - HD2 PRO 52 far 0 68 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (3.26, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HA THR 51 OK 100 100 100 100 2.1-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (4.72, 3.54, 50.40 ppm; 6.16 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HD3 PRO 52 OK 100 100 100 100 2.0-3.2 3.8=100 HA LEU 116 - HD3 PRO 52 far 0 99 0 - 9.2-12.4 HA TYR 117 - HD3 PRO 52 far 0 68 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1324 from cnoeabs.peaks (3.54, 4.72, 56.39 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HA THR 51 OK 100 100 100 100 2.0-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (2.05, 3.26, 50.40 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 90 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (1.94, 3.26, 50.40 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 * HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD2 PRO 52 far 0 97 0 - 9.2-17.6 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (1.94, 3.26, 50.40 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD2 PRO 52 far 0 97 0 - 9.2-17.6 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (2.00, 3.26, 50.40 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 113 - HD2 PRO 52 far 0 98 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 1330 from cnoeabs.peaks (3.26, 3.26, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD2 PRO 52 OK 100 100 - 100 Peak 1331 from cnoeabs.peaks (3.54, 3.26, 50.40 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (2.05, 3.54, 50.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 90 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 1335 from cnoeabs.peaks (1.94, 3.54, 50.40 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD3 PRO 52 far 0 97 0 - 8.9-18.0 HB ILE 136 - HD3 PRO 52 far 0 71 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1336 from cnoeabs.peaks (1.94, 3.54, 50.40 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD3 PRO 52 far 0 97 0 - 8.9-18.0 HB ILE 136 - HD3 PRO 52 far 0 68 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1337 from cnoeabs.peaks (2.00, 3.54, 50.40 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 113 - HD3 PRO 52 far 0 98 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (3.26, 3.54, 50.40 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1339 from cnoeabs.peaks (3.54, 3.54, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD3 PRO 52 OK 100 100 - 100 Peak 1341 from cnoeabs.peaks (4.10, 4.10, 62.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PRO 52 + HA PRO 52 OK 100 100 - 100 HA THR 99 + HA THR 99 OK 95 95 - 100 HA VAL 53 + HA VAL 53 OK 40 40 - 100 Peak 1342 from cnoeabs.peaks (2.05, 4.10, 62.73 ppm; 4.27 A): 4 out of 8 assignments used, quality = 1.00: * HB2 PRO 52 + HA PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HA THR 99 OK 64 92 70 99 4.2-7.0 3.8/9158=49, ~3265=39...(23) HB2 PRO 52 + HA VAL 53 OK 49 53 95 97 5.5-5.9 1.8/1357=39, 1349=27...(24) HG3 PRO 98 + HA THR 99 OK 28 96 30 99 3.9-7.3 3.8/9158=49, ~3265=39...(21) HD2 ARG 49 - HA PRO 52 far 0 90 0 - 6.1-9.4 HB2 GLU 90 - HA THR 99 far 0 56 0 - 6.5-12.5 HB3 GLN 62 - HA THR 99 far 0 86 0 - 7.4-12.9 HD2 ARG 49 - HA VAL 53 far 0 43 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.72 A): 4 out of 14 assignments used, quality = 1.00: * HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 98 + HA THR 99 OK 78 86 90 100 5.1-6.3 2.3/9158=78, 3273/3.0=69...(25) HB3 PRO 52 + HA VAL 53 OK 52 53 100 98 4.1-4.7 1357=42, 2.3/1365=27...(23) HB2 ARG 89 - HA THR 99 far 14 95 15 - 4.4-9.9 HB2 MET 59 - HA THR 99 far 12 80 15 - 5.1-10.3 HG2 PRO 52 - HA VAL 53 far 5 53 10 - 4.8-6.8 HG3 PRO 12 - HA THR 99 far 0 86 0 - 6.9-19.2 HG2 PRO 12 - HA THR 99 far 0 90 0 - 7.5-17.4 HB2 GLN 62 - HA THR 99 far 0 90 0 - 7.6-13.2 HB2 LYS 86 - HA THR 99 far 0 73 0 - 8.0-14.7 HB3 MET 11 - HA THR 99 far 0 64 0 - 8.1-20.3 HB3 MET 11 - HA VAL 53 far 0 31 0 - 8.6-27.5 HB ILE 56 - HA VAL 53 far 0 40 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.73 A): 4 out of 14 assignments used, quality = 1.00: HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 98 + HA THR 99 OK 79 88 90 100 5.1-6.3 2.3/9158=78, 3273/3.0=71...(25) HB3 PRO 52 + HA VAL 53 OK 52 53 100 98 4.1-4.7 1357=42, 2.3/1365=27...(23) HB2 ARG 89 - HA THR 99 far 14 95 15 - 4.4-9.9 HB2 MET 59 - HA THR 99 far 12 78 15 - 5.1-10.3 HG2 PRO 52 - HA VAL 53 far 8 53 15 - 4.8-6.8 HG3 PRO 12 - HA THR 99 far 0 85 0 - 6.9-19.2 HG2 PRO 12 - HA THR 99 far 0 89 0 - 7.5-17.4 HB2 GLN 62 - HA THR 99 far 0 89 0 - 7.6-13.2 HB2 LYS 86 - HA THR 99 far 0 71 0 - 8.0-14.7 HB3 MET 11 - HA THR 99 far 0 66 0 - 8.1-20.3 HB3 MET 11 - HA VAL 53 far 0 32 0 - 8.6-27.5 HB ILE 56 - HA VAL 53 far 0 41 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (2.00, 4.10, 62.73 ppm; 5.17 A): 3 out of 10 assignments used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 52 + HA VAL 53 OK 50 53 100 95 4.7-6.2 2.3/1357=41, 1.8/1365=35...(10) QE MET 59 + HA THR 99 OK 47 89 65 81 1.6-9.1 10097/10163=48...(10) QE MET 11 - HA THR 99 far 5 96 5 - 6.2-16.3 HB3 GLU 90 - HA THR 99 far 5 95 5 - 6.3-12.9 HB2 GLU 90 - HA THR 99 far 3 61 5 - 6.5-12.5 QE MET 11 - HA VAL 53 far 0 53 0 - 7.5-22.6 QE MET 113 - HA PRO 52 far 0 98 0 - 7.7-12.0 HB2 GLN 111 - HA VAL 53 far 0 52 0 - 8.1-11.5 QE MET 113 - HA VAL 53 far 0 49 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (8.69, 4.10, 62.73 ppm; 4.39 A): 3 out of 5 assignments used, quality = 1.00: * H VAL 53 + HA PRO 52 OK 100 100 100 100 2.2-2.4 3.6=100 H VAL 53 + HA VAL 53 OK 53 53 100 100 2.8-2.9 3.0=100 H THR 92 + HA THR 99 OK 26 88 35 84 4.5-8.8 7076/10163=54, ~10154=19...(12) H ILE 56 - HA VAL 53 far 0 28 0 - 6.6-9.0 H ILE 56 - HA PRO 52 far 0 65 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (4.10, 2.05, 32.05 ppm; 4.26 A): 4 out of 5 assignments used, quality = 1.00: * HA PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HA VAL 53 + HB2 PRO 52 OK 81 87 95 98 5.5-5.9 1357/1.8=39...(26) HD3 PRO 33 + HB2 PRO 33 OK 76 76 100 100 3.0-3.9 3.0=100 HA LYS 34 + HB2 PRO 33 OK 44 49 90 100 5.4-5.8 ~6158=45, ~6156=41...(30) HA LEU 26 - HB2 PRO 33 far 0 43 0 - 6.8-15.6 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (2.05, 2.05, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HB2 PRO 52 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 65 65 - 100 Peak 1351 from cnoeabs.peaks (1.94, 2.05, 32.05 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 45 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 1352 from cnoeabs.peaks (1.94, 2.05, 32.05 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 47 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (2.00, 2.05, 32.05 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 PRO 33 poor 17 69 25 - 4.3-10.0 HB3 GLU 37 - HB2 PRO 33 far 11 73 15 - 5.1-11.4 QE MET 113 - HB2 PRO 52 far 0 98 0 - 9.1-13.7 HB VAL 63 - HB2 PRO 33 far 0 71 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 1354 from cnoeabs.peaks (3.26, 2.05, 32.05 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (4.10, 1.94, 32.05 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HA VAL 53 + HB3 PRO 52 OK 73 87 100 84 4.1-4.7 1349/1.8=14, 1365/2.3=14...(24) HA THR 99 - HB3 PRO 98 far 0 79 0 - 5.1-6.3 HA GLU 90 - HB3 PRO 98 far 0 58 0 - 7.0-14.5 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.05, 1.94, 32.05 ppm; 2.68 A): 3 out of 7 assignments used, quality = 1.00: * HB2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 80 80 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB3 PRO 98 far 7 70 10 - 3.3-8.9 HB3 LYS 61 - HB3 PRO 98 far 0 62 0 - 5.7-9.0 HD2 ARG 49 - HB3 PRO 52 far 0 90 0 - 8.7-12.0 HB2 GLU 90 - HB3 PRO 98 far 0 43 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 1359 from cnoeabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 70 70 - 100 Peak 1360 from cnoeabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 71 71 - 100 Reference assignment not found: HG2 PRO 52 - HB3 PRO 52 Peak 1361 from cnoeabs.peaks (2.00, 1.94, 32.05 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 59 - HB3 PRO 98 poor 8 73 45 24 4.0-8.3 1634/2.3=8, 8327/8326=8...(7) QE MET 11 - HB3 PRO 98 lone 1 80 35 4 3.2-12.4 10591/8323=2 HB VAL 63 - HB3 PRO 98 far 0 74 0 - 8.6-12.0 HB3 GLU 90 - HB3 PRO 98 far 0 79 0 - 8.8-16.6 QE MET 113 - HB3 PRO 52 far 0 98 0 - 9.5-13.8 HB2 GLU 90 - HB3 PRO 98 far 0 48 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (4.10, 1.94, 27.30 ppm; 5.14 A): 2 out of 7 assignments used, quality = 1.00: * HA PRO 52 + HG2 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HA VAL 53 + HG2 PRO 52 OK 74 87 95 90 4.8-6.8 1357/2.3=41, 9845/1.8=35...(9) HA THR 99 - HG3 PRO 12 far 0 76 0 - 6.9-19.2 HA THR 99 - HG2 PRO 12 far 0 86 0 - 7.5-17.4 HA LEU 26 - HG3 PRO 12 far 0 43 0 - 8.2-21.8 HA LEU 26 - HG2 PRO 12 far 0 50 0 - 8.6-21.4 HA GLU 90 - HG2 PRO 12 far 0 64 0 - 9.5-24.8 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (2.05, 1.94, 27.30 ppm; 3.30 A): 1 out of 12 assignments used, quality = 1.00: * HB2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 - HG3 PRO 12 poor 19 77 25 - 1.5-16.3 HG2 PRO 98 - HG3 PRO 12 poor 15 73 20 - 3.1-15.8 HG3 PRO 98 - HG2 PRO 12 far 13 86 15 - 2.5-15.2 HB3 LYS 61 - HG2 PRO 12 far 10 68 15 - 2.3-11.6 HB3 GLN 62 - HG3 PRO 12 far 10 67 15 - 2.5-15.3 HB3 LYS 61 - HG3 PRO 12 far 9 59 15 - 2.9-13.4 HG2 PRO 98 - HG2 PRO 12 far 8 83 10 - 4.2-14.6 HB3 GLN 62 - HG2 PRO 12 far 8 76 10 - 3.2-13.6 HA ARG 35 - HG3 PRO 12 far 0 77 0 - 8.9-28.2 HD2 ARG 49 - HG2 PRO 52 far 0 90 0 - 9.0-11.9 HB2 LEU 26 - HG3 PRO 12 far 0 61 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 80 80 - 100 HG3 PRO 12 + HG3 PRO 12 OK 67 67 - 100 Reference assignment not found: HB3 PRO 52 - HG2 PRO 52 Peak 1368 from cnoeabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 79 79 - 100 HG3 PRO 12 + HG3 PRO 12 OK 65 65 - 100 Peak 1369 from cnoeabs.peaks (2.00, 1.94, 27.30 ppm; 2.70 A): 3 out of 10 assignments used, quality = 1.00: * HG3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 + HG2 PRO 12 OK 76 87 95 92 1.8-5.1 11046/2.3=30...(22) QE MET 11 + HG3 PRO 12 OK 63 77 90 90 2.3-4.5 11046/2.3=30...(22) HB VAL 63 - HG2 PRO 12 far 4 80 5 - 4.1-14.3 QE MET 59 - HG2 PRO 12 far 4 79 5 - 4.2-13.9 HB VAL 63 - HG3 PRO 12 far 4 71 5 - 2.5-15.7 QE MET 59 - HG3 PRO 12 far 3 70 5 - 3.1-14.7 HB2 GLN 111 - HG3 PRO 12 far 0 76 0 - 7.2-20.4 HB2 GLN 111 - HG2 PRO 12 far 0 86 0 - 8.6-20.4 QE MET 113 - HG2 PRO 52 far 0 98 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 1370 from cnoeabs.peaks (3.26, 1.94, 27.30 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (3.54, 1.94, 27.30 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (4.10, 2.00, 27.30 ppm; 5.01 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 52 + HG3 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 110 + HB2 GLN 111 OK 97 97 100 100 4.5-5.8 9284/3.0=63, 2.1/9288=59...(21) HA VAL 53 + HG3 PRO 52 OK 82 87 100 94 4.7-6.2 1357/2.3=41, 1365/1.8=33...(10) HA VAL 53 - HB2 GLN 111 far 0 85 0 - 8.1-11.5 HA ARG 145 - HB2 GLN 111 far 0 61 0 - 8.6-20.6 HA ARG 145 - HG3 PRO 52 far 0 63 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (2.05, 2.00, 27.30 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 - HB2 GLN 111 far 0 99 0 - 8.2-13.8 HG2 PRO 98 - HB2 GLN 111 far 0 97 0 - 8.7-13.9 HD2 ARG 49 - HG3 PRO 52 far 0 90 0 - 8.9-12.2 HB2 LEU 26 - HB2 GLN 111 far 0 85 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 1375 from cnoeabs.peaks (1.94, 2.00, 27.30 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 85 0 - 6.3-10.7 HB ILE 56 - HB2 GLN 111 far 0 85 0 - 7.1-9.9 HG3 PRO 12 - HB2 GLN 111 far 0 91 0 - 7.2-20.4 HB3 MET 11 - HB2 GLN 111 far 0 69 0 - 8.4-22.2 HG13 ILE 83 - HB2 GLN 111 far 0 74 0 - 8.5-11.4 HG2 PRO 12 - HB2 GLN 111 far 0 95 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (1.94, 2.00, 27.30 ppm; 2.74 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 83 0 - 6.3-10.7 HB ILE 56 - HB2 GLN 111 far 0 87 0 - 7.1-9.9 HG3 PRO 12 - HB2 GLN 111 far 0 90 0 - 7.2-20.4 HB3 MET 11 - HB2 GLN 111 far 0 71 0 - 8.4-22.2 HG13 ILE 83 - HB2 GLN 111 far 0 71 0 - 8.5-11.4 HG2 PRO 12 - HB2 GLN 111 far 0 94 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 1377 from cnoeabs.peaks (2.00, 2.00, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HG3 PRO 52 OK 100 100 - 100 HB2 GLN 111 + HB2 GLN 111 OK 99 99 - 100 Peak 1378 from cnoeabs.peaks (3.26, 2.00, 27.30 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TYR 112 + HB2 GLN 111 OK 57 99 90 64 3.9-7.1 7366/4.6=53, 7379/7388=22 Violated in 0 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (3.54, 2.00, 27.30 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (8.69, 4.08, 62.40 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 53 + HA VAL 53 OK 100 100 100 100 2.8-2.9 3.0=100 H VAL 53 + HA PRO 52 OK 53 53 100 100 2.2-2.4 3.6=100 H ILE 56 - HA VAL 53 far 0 65 0 - 6.6-9.0 H ILE 56 - HA PRO 52 far 0 28 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (4.08, 4.08, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 HA PRO 52 + HA PRO 52 OK 40 40 - 100 Peak 1383 from cnoeabs.peaks (2.10, 4.08, 62.40 ppm; 4.52 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 53 + HA PRO 52 OK 48 53 100 91 4.2-5.7 2.1/1397=39, 1387=32...(14) HD2 ARG 49 - HA PRO 52 far 0 28 0 - 6.1-9.4 HG2 PRO 118 - HA PRO 52 far 0 48 0 - 8.2-13.1 HD2 ARG 49 - HA VAL 53 far 0 65 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (0.91, 4.08, 62.40 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.0-2.9 3.2=100 QG1 VAL 53 + HA PRO 52 OK 28 53 60 87 2.9-5.4 1391/3.6=38, 1392=30...(17) QG2 ILE 136 - HA PRO 52 far 0 33 0 - 8.2-13.0 QG2 ILE 136 - HA VAL 53 far 0 76 0 - 8.9-14.1 QG2 VAL 63 - HA VAL 53 far 0 81 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (1.05, 4.08, 62.40 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 1.9-3.2 3.2=100 QG2 VAL 53 + HA PRO 52 OK 49 53 100 93 2.9-4.9 1396/3.6=51, 1397=40...(20) HG3 LYS 114 - HA VAL 53 far 10 100 10 - 4.4-9.0 QG2 THR 110 - HA VAL 53 far 0 76 0 - 6.3-9.5 HG3 LYS 114 - HA PRO 52 far 0 53 0 - 6.5-9.3 QG2 THR 110 - HA PRO 52 far 0 33 0 - 8.1-11.0 QD2 LEU 26 - HA VAL 53 far 0 81 0 - 8.3-13.1 HB2 LEU 116 - HA PRO 52 far 0 40 0 - 9.3-11.9 HB2 LEU 116 - HA VAL 53 far 0 87 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1386 from cnoeabs.peaks (8.69, 2.10, 30.41 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 53 + HB VAL 53 OK 100 100 100 100 2.3-3.9 3.9=100 H ASN 130 + HB2 GLU 131 OK 37 67 55 100 4.9-6.4 9545/1.8=75, 7628/4.0=67...(14) H ILE 56 - HB VAL 53 poor 20 65 30 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 1387 from cnoeabs.peaks (4.08, 2.10, 30.41 ppm; 4.56 A): 3 out of 6 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 80 87 100 92 4.2-5.7 1397/2.1=39, 1383=33...(14) HA LEU 132 + HB2 GLU 131 OK 66 67 100 98 3.9-5.6 8748/8752=52...(14) HD3 PRO 118 - HB2 GLU 131 far 0 57 0 - 8.5-12.0 HB THR 110 - HB VAL 53 far 0 65 0 - 9.4-13.7 HA LYS 24 - HB VAL 53 far 0 83 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (2.10, 2.10, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 62 62 - 100 Peak 1389 from cnoeabs.peaks (0.91, 2.10, 30.41 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 80 + HB2 GLU 131 OK 61 61 100 100 1.8-4.1 8752=49, 9523/9500=33...(33) QG2 VAL 63 - HB VAL 53 far 0 81 0 - 7.7-11.9 QG1 VAL 63 - HB VAL 53 far 0 100 0 - 8.3-13.0 QG2 ILE 136 - HB VAL 53 far 0 76 0 - 8.6-14.1 QG2 ILE 136 - HB2 GLU 131 far 0 44 0 - 9.1-10.6 HB2 LEU 64 - HB VAL 53 far 0 95 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (1.05, 2.10, 30.41 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB VAL 53 far 5 100 5 - 4.0-9.2 QG2 THR 110 - HB VAL 53 far 0 76 0 - 6.2-9.5 QD2 LEU 26 - HB VAL 53 far 0 81 0 - 6.5-12.7 HB2 LEU 116 - HB VAL 53 far 0 87 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 1391 from cnoeabs.peaks (8.69, 0.91, 22.18 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-3.9 4.0=100 H ILE 56 - QG1 VAL 53 poor 20 65 30 - 3.4-7.7 H ILE 56 - QG1 VAL 63 far 4 35 10 - 4.0-8.1 H THR 92 - QG1 VAL 63 far 0 57 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1392 from cnoeabs.peaks (4.08, 0.91, 22.18 ppm; 3.32 A): 2 out of 11 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.0-2.9 3.2=100 HA PRO 52 + QG1 VAL 53 OK 43 87 60 83 2.9-5.4 3.6/1391=35, 1397/2.1=28...(17) HA LYS 24 - QG1 VAL 63 poor 9 47 20 - 3.6-9.7 HA LEU 26 - QG1 VAL 63 far 3 61 5 - 4.3-8.0 HA LYS 24 - QG1 VAL 53 far 0 83 0 - 6.2-15.9 HB THR 110 - QG1 VAL 53 far 0 65 0 - 6.9-11.2 HD3 PRO 118 - QG1 VAL 53 far 0 92 0 - 7.0-11.5 HD3 PRO 33 - QG1 VAL 63 far 0 56 0 - 7.9-16.3 HA THR 99 - QG1 VAL 63 far 0 42 0 - 8.7-13.0 HD2 PRO 33 - QG1 VAL 63 far 0 34 0 - 8.7-16.1 HA LYS 34 - QG1 VAL 63 far 0 63 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (2.10, 0.91, 22.18 ppm; 3.06 A): 3 out of 13 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 25 + QG1 VAL 63 OK 54 65 85 97 1.6-8.2 9829/2.1=62, ~9830=33...(27) HB3 GLN 62 + QG1 VAL 63 OK 21 32 80 83 3.2-5.6 1.8/8342=36, 2.9/8344=20...(14) HB2 LEU 26 - QG1 VAL 63 far 4 39 10 - 3.4-8.4 HB3 LYS 36 - QG1 VAL 63 far 0 63 0 - 5.2-14.4 HD2 ARG 49 - QG1 VAL 53 far 0 65 0 - 6.8-11.5 HB3 LYS 61 - QG1 VAL 63 far 0 40 0 - 6.8-9.1 HG2 PRO 118 - QG1 VAL 53 far 0 97 0 - 7.2-12.7 HB3 GLN 25 - QG1 VAL 53 far 0 100 0 - 8.3-16.1 HB VAL 53 - QG1 VAL 63 far 0 65 0 - 8.3-13.0 HB2 LEU 26 - QG1 VAL 53 far 0 71 0 - 8.3-12.5 HG2 PRO 33 - QG1 VAL 63 far 0 65 0 - 9.6-17.2 HB3 LYS 36 - QG1 VAL 53 far 0 99 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1394 from cnoeabs.peaks (0.91, 0.91, 22.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 QG1 VAL 63 + QG1 VAL 63 OK 65 65 - 100 Peak 1395 from cnoeabs.peaks (1.05, 0.91, 22.18 ppm; 2.68 A): 1 out of 10 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 LYS 114 - QG1 VAL 53 poor 14 100 25 56 3.6-7.4 10203/9834=15...(12) QD2 LEU 26 - QG1 VAL 63 poor 14 45 30 - 2.1-6.2 QG2 THR 110 - QG1 VAL 53 far 0 76 0 - 4.2-8.1 HG2 ARG 35 - QG1 VAL 63 far 0 53 0 - 4.6-14.0 QD2 LEU 26 - QG1 VAL 53 far 0 81 0 - 5.6-10.1 HB2 LEU 116 - QG1 VAL 53 far 0 87 0 - 6.2-8.9 QG2 VAL 53 - QG1 VAL 63 far 0 65 0 - 6.8-11.5 QG2 THR 110 - QG1 VAL 63 far 0 42 0 - 8.6-11.7 HG2 ARG 35 - QG1 VAL 53 far 0 90 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 1396 from cnoeabs.peaks (8.69, 1.05, 21.00 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: * H VAL 53 + QG2 VAL 53 OK 97 100 100 97 1.7-3.4 6501=78, 1391/2.1=57...(8) H ILE 56 - QG2 VAL 53 poor 16 65 25 - 4.2-8.6 Violated in 0 structures by 0.00 A. Peak 1397 from cnoeabs.peaks (4.08, 1.05, 21.00 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.99: * HA VAL 53 + QG2 VAL 53 OK 98 100 100 98 1.9-3.2 3.2=92, 3.0/1396=42...(9) HA PRO 52 + QG2 VAL 53 OK 64 87 95 78 2.9-4.9 3.6/1396=35, 1385=19...(17) HD3 PRO 118 - QG2 VAL 53 far 0 92 0 - 7.4-11.1 HA LYS 24 - QG2 VAL 53 far 0 83 0 - 8.1-15.6 HB THR 110 - QG2 VAL 53 far 0 65 0 - 8.6-12.3 HA LEU 26 - QG2 VAL 53 far 0 98 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (2.10, 1.05, 21.00 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 ARG 49 - QG2 VAL 53 far 0 65 0 - 6.5-10.2 HG2 PRO 118 - QG2 VAL 53 far 0 97 0 - 7.3-11.5 HB2 LEU 26 - QG2 VAL 53 far 0 71 0 - 7.4-12.2 HB3 GLN 25 - QG2 VAL 53 far 0 100 0 - 7.9-15.8 HB3 LYS 36 - QG2 VAL 53 far 0 99 0 - 8.5-12.9 HG2 GLU 122 - QG2 VAL 53 far 0 83 0 - 8.9-13.8 Violated in 0 structures by 0.00 A. Peak 1399 from cnoeabs.peaks (0.91, 1.05, 21.00 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 81 0 - 6.4-11.0 QG2 ILE 136 - QG2 VAL 53 far 0 76 0 - 6.6-11.7 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 6.8-11.5 QD2 LEU 29 - QG2 VAL 53 far 0 98 0 - 8.1-12.3 HB2 LEU 64 - QG2 VAL 53 far 0 95 0 - 8.3-11.4 HB2 LEU 108 - QG2 VAL 53 far 0 76 0 - 9.6-12.4 QG2 ILE 91 - QG2 VAL 53 far 0 81 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (1.05, 1.05, 21.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 Peak 1401 from cnoeabs.peaks (4.69, 4.69, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HA ARG 55 OK 100 100 - 100 Peak 1402 from cnoeabs.peaks (1.77, 4.69, 55.01 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 39 - HA ARG 55 far 0 100 0 - 7.4-14.0 HB3 LYS 24 - HA ARG 55 far 0 76 0 - 7.8-17.4 HB3 ARG 35 - HA ARG 55 far 0 99 0 - 8.0-16.6 HG2 PRO 57 - HA ARG 55 far 0 98 0 - 8.1-8.9 HB2 PRO 12 - HA ARG 55 far 0 92 0 - 8.1-21.7 Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (1.54, 4.69, 55.01 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 LEU 66 - HA ARG 55 far 0 65 0 - 8.2-13.2 HG3 PRO 57 - HA ARG 55 far 0 68 0 - 8.3-8.8 HG2 ARG 145 - HA ARG 55 far 0 71 0 - 9.7-30.7 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.54, 4.69, 55.01 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 LEU 66 - HA ARG 55 far 0 71 0 - 8.2-13.2 HG3 PRO 57 - HA ARG 55 far 0 63 0 - 8.3-8.8 HG2 ARG 145 - HA ARG 55 far 0 76 0 - 9.7-30.7 Violated in 0 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (3.18, 4.69, 55.01 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.99: * HD2 ARG 55 + HA ARG 55 OK 89 100 100 89 2.1-4.5 5.3=32, 1430/2.9=30...(11) HD3 ARG 55 + HA ARG 55 OK 88 99 100 89 2.0-4.7 5.3=32, 1437/2.9=30...(11) Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (3.19, 4.69, 55.01 ppm; 3.61 A): 2 out of 3 assignments used, quality = 0.99: * HD3 ARG 55 + HA ARG 55 OK 89 100 100 89 2.0-4.7 5.3=32, 1437/2.9=30...(11) HD2 ARG 55 + HA ARG 55 OK 88 99 100 89 2.1-4.5 5.3=32, 1430/2.9=30...(11) HG3 MET 46 - HA ARG 55 far 0 63 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 1407 from cnoeabs.peaks (8.66, 4.69, 55.01 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 56 + HA ARG 55 OK 100 100 100 100 2.1-2.7 3.6=100 H VAL 53 - HA ARG 55 far 0 65 0 - 6.7-9.2 H LEU 42 - HA ARG 55 far 0 81 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 1408 from cnoeabs.peaks (4.69, 1.77, 32.59 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 HA MET 11 - HB3 ARG 55 far 3 65 5 - 4.4-23.6 Violated in 0 structures by 0.00 A. Peak 1409 from cnoeabs.peaks (1.77, 1.77, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 55 + HB3 ARG 55 OK 100 100 - 100 Peak 1410 from cnoeabs.peaks (1.54, 1.77, 32.59 ppm; 3.01 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 68 0 - 7.8-9.8 HG2 ARG 145 - HB3 ARG 55 far 0 71 0 - 9.1-32.2 HB2 LEU 66 - HB3 ARG 55 far 0 65 0 - 9.5-13.8 HG3 ARG 145 - HB3 ARG 55 far 0 76 0 - 9.6-31.4 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (1.54, 1.77, 32.59 ppm; 3.01 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 63 0 - 7.8-9.8 HG2 ARG 145 - HB3 ARG 55 far 0 76 0 - 9.1-32.2 HB2 LEU 66 - HB3 ARG 55 far 0 71 0 - 9.5-13.8 HG3 ARG 145 - HB3 ARG 55 far 0 81 0 - 9.6-31.4 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (3.18, 1.77, 32.59 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-3.9 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.4-3.6 3.9=100 HB2 TRP 17 - HB3 ARG 55 far 0 65 0 - 9.2-21.7 Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (3.19, 1.77, 32.59 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.6 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.0-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (8.66, 1.77, 32.59 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.89: * H ILE 56 + HB3 ARG 55 OK 89 100 100 89 2.1-4.2 4.4=71, 10610/3.0=27...(6) H VAL 53 - HB3 ARG 55 far 0 65 0 - 8.4-10.3 Violated in 6 structures by 0.04 A. Peak 1415 from cnoeabs.peaks (4.69, 1.54, 26.43 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HA MET 11 - HG2 ARG 55 far 3 65 5 - 5.2-22.8 HA MET 11 - HG3 ARG 55 far 3 65 5 - 3.7-23.0 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (1.77, 1.54, 26.43 ppm; 2.83 A): 2 out of 18 assignments used, quality = 1.00: * HB3 ARG 55 + HG2 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1437/3.0=19...(12) HB3 ARG 55 + HG3 ARG 55 OK 95 100 100 95 2.4-3.0 3.0=87, 1437/3.0=19...(12) HB ILE 83 - HG2 ARG 109 far 3 26 10 - 3.9-8.0 HB3 ARG 145 - HG2 ARG 109 far 2 31 5 - 2.7-17.6 HD3 LYS 86 - HG2 ARG 109 far 0 22 0 - 5.0-9.8 HB2 PRO 12 - HG3 ARG 55 far 0 91 0 - 7.5-19.9 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 7.7-10.8 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 7.9-10.7 HB3 ARG 35 - HG3 ARG 55 far 0 99 0 - 8.2-18.6 HG LEU 39 - HG3 ARG 55 far 0 100 0 - 8.3-16.9 HB2 PRO 12 - HG2 ARG 55 far 0 92 0 - 8.6-20.9 HG2 PRO 57 - HG2 ARG 109 far 0 38 0 - 8.8-12.4 HG LEU 39 - HG2 ARG 55 far 0 100 0 - 9.2-16.0 HG LEU 95 - HG2 ARG 109 far 0 32 0 - 9.3-14.9 HB3 LYS 24 - HG2 ARG 55 far 0 76 0 - 9.4-17.9 HB3 ARG 35 - HG2 ARG 55 far 0 99 0 - 9.5-18.7 HB3 MET 59 - HG2 ARG 109 far 0 40 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 55 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 29 29 - 100 Peak 1418 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 31 31 - 100 Reference assignment not found: HG3 ARG 55 - HG2 ARG 55 Peak 1419 from cnoeabs.peaks (3.18, 1.54, 26.43 ppm; 3.71 A): 4 out of 9 assignments used, quality = 1.00: * HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 109 far 0 38 0 - 6.0-20.1 HB2 TRP 17 - HG2 ARG 55 far 0 65 0 - 7.2-19.4 HD2 ARG 144 - HG2 ARG 109 far 0 40 0 - 7.4-20.0 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 7.7-19.1 HA VAL 73 - HG2 ARG 109 far 0 38 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (3.19, 1.54, 26.43 ppm; 3.71 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 109 far 0 40 0 - 6.0-20.1 HD2 ARG 144 - HG2 ARG 109 far 0 40 0 - 7.4-20.0 HA VAL 73 - HG2 ARG 109 far 0 40 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (4.69, 1.54, 26.43 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HA MET 11 - HG3 ARG 55 far 3 65 5 - 3.7-23.0 HA MET 11 - HG2 ARG 55 far 3 65 5 - 5.2-22.8 Violated in 0 structures by 0.00 A. Peak 1423 from cnoeabs.peaks (1.77, 1.54, 26.43 ppm; 2.84 A): 2 out of 18 assignments used, quality = 1.00: * HB3 ARG 55 + HG3 ARG 55 OK 95 100 100 95 2.4-3.0 3.0=87, 1437/3.0=19...(12) HB3 ARG 55 + HG2 ARG 55 OK 95 100 100 95 2.2-3.0 3.0=87, 1437/3.0=19...(12) HB ILE 83 - HG2 ARG 109 far 3 30 10 - 3.9-8.0 HB3 ARG 145 - HG2 ARG 109 far 2 36 5 - 2.7-17.6 HD3 LYS 86 - HG2 ARG 109 far 0 25 0 - 5.0-9.8 HB2 PRO 12 - HG3 ARG 55 far 0 92 0 - 7.5-19.9 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 7.7-10.8 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 7.9-10.7 HB3 ARG 35 - HG3 ARG 55 far 0 99 0 - 8.2-18.6 HG LEU 39 - HG3 ARG 55 far 0 100 0 - 8.3-16.9 HB2 PRO 12 - HG2 ARG 55 far 0 91 0 - 8.6-20.9 HG2 PRO 57 - HG2 ARG 109 far 0 43 0 - 8.8-12.4 HG LEU 39 - HG2 ARG 55 far 0 100 0 - 9.2-16.0 HG LEU 95 - HG2 ARG 109 far 0 37 0 - 9.3-14.9 HB3 LYS 24 - HG2 ARG 55 far 0 75 0 - 9.4-17.9 HB3 ARG 35 - HG2 ARG 55 far 0 99 0 - 9.5-18.7 HB3 MET 59 - HG2 ARG 109 far 0 46 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 55 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 34 34 - 100 Reference assignment not found: HG2 ARG 55 - HG3 ARG 55 Peak 1425 from cnoeabs.peaks (1.54, 1.54, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 36 36 - 100 Peak 1426 from cnoeabs.peaks (3.18, 1.54, 26.43 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: * HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 109 far 0 44 0 - 6.0-20.1 HB2 TRP 17 - HG2 ARG 55 far 0 65 0 - 7.2-19.4 HD2 ARG 144 - HG2 ARG 109 far 0 46 0 - 7.4-20.0 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 7.7-19.1 HA VAL 73 - HG2 ARG 109 far 0 43 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (3.19, 1.54, 26.43 ppm; 3.72 A): 4 out of 8 assignments used, quality = 1.00: * HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 ARG 140 - HG2 ARG 109 far 1 22 5 - 4.0-12.6 HD3 ARG 144 - HG2 ARG 109 far 0 46 0 - 6.0-20.1 HD2 ARG 144 - HG2 ARG 109 far 0 46 0 - 7.4-20.0 HA VAL 73 - HG2 ARG 109 far 0 46 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (4.69, 3.18, 43.14 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD2 ARG 55 OK 99 100 100 99 2.1-4.5 5.3=67, 1406/1.8=48...(11) HA ARG 55 + HD3 ARG 55 OK 97 98 100 99 2.0-4.7 5.3=67, 1405/1.8=48...(11) HA MET 11 - HD2 ARG 55 far 3 65 5 - 3.6-23.6 HA MET 11 - HD3 ARG 55 far 3 61 5 - 5.1-23.5 Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (1.77, 3.18, 43.14 ppm; 3.54 A): 2 out of 19 assignments used, quality = 1.00: * HB3 ARG 55 + HD2 ARG 55 OK 97 100 100 97 2.0-3.9 3.9=72, 1416/3.0=33...(11) HB3 ARG 55 + HD3 ARG 55 OK 95 98 100 97 2.4-3.6 3.9=72, 1416/3.0=33...(11) HB3 ARG 145 - HD2 ARG 144 far 4 79 5 - 5.0-9.3 HB3 ARG 145 - HD3 ARG 144 far 4 72 5 - 4.6-9.2 HB2 PRO 12 - HD2 ARG 55 far 0 92 0 - 5.7-21.5 HD3 LYS 86 - HD3 ARG 144 far 0 53 0 - 5.8-25.3 HD3 LYS 86 - HD2 ARG 144 far 0 59 0 - 6.1-25.4 HB2 PRO 12 - HD3 ARG 55 far 0 88 0 - 7.2-22.2 HG2 PRO 57 - HD3 ARG 55 far 0 95 0 - 7.3-11.8 HG2 PRO 57 - HD2 ARG 55 far 0 98 0 - 7.6-11.5 HB ILE 83 - HD2 ARG 144 far 0 69 0 - 7.8-23.4 HG LEU 39 - HD3 ARG 55 far 0 98 0 - 8.0-17.5 HB3 LYS 24 - HD2 ARG 55 far 0 76 0 - 8.1-19.4 HB3 LYS 24 - HD3 ARG 55 far 0 72 0 - 8.3-19.7 HG LEU 39 - HD2 ARG 55 far 0 100 0 - 8.7-16.4 HB3 ARG 35 - HD3 ARG 55 far 0 96 0 - 9.0-20.6 HB ILE 83 - HD3 ARG 144 far 0 62 0 - 9.1-23.7 HB3 ARG 35 - HD2 ARG 55 far 0 99 0 - 9.8-19.6 HB3 MET 59 - HD2 ARG 55 far 0 100 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (1.54, 3.18, 43.14 ppm; 3.86 A): 4 out of 20 assignments used, quality = 1.00: * HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.3-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 144 poor 12 62 20 - 4.5-9.2 HG3 ARG 145 - HD2 ARG 144 far 10 66 15 - 3.1-9.3 HG2 ARG 145 - HD3 ARG 144 far 8 56 15 - 3.3-9.9 HG3 ARG 145 - HD3 ARG 144 far 6 60 10 - 2.0-9.6 HG2 ARG 109 - HD3 ARG 144 far 0 69 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 71 0 - 6.2-16.9 HG3 PRO 57 - HD3 ARG 55 far 0 64 0 - 7.2-12.0 HG2 ARG 109 - HD2 ARG 144 far 0 75 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 64 0 - 7.4-17.1 HG3 PRO 57 - HD2 ARG 55 far 0 68 0 - 7.9-11.7 HB2 LEU 66 - HD3 ARG 55 far 0 61 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 65 0 - 8.8-15.4 HG3 LYS 85 - HD2 ARG 144 far 0 64 0 - 9.1-29.0 HD2 LYS 85 - HD2 ARG 144 far 0 66 0 - 9.5-30.6 HG3 LYS 85 - HD3 ARG 144 far 0 58 0 - 9.5-29.2 HD2 LYS 85 - HD3 ARG 144 far 0 60 0 - 9.9-30.8 Violated in 0 structures by 0.00 A. Peak 1432 from cnoeabs.peaks (1.54, 3.18, 43.14 ppm; 3.88 A): 4 out of 20 assignments used, quality = 1.00: * HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 98 98 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 144 poor 17 66 25 - 4.5-9.2 HG3 ARG 145 - HD2 ARG 144 far 11 71 15 - 3.1-9.3 HG2 ARG 145 - HD3 ARG 144 far 9 60 15 - 3.3-9.9 HG3 ARG 145 - HD3 ARG 144 far 6 64 10 - 2.0-9.6 HG2 ARG 109 - HD3 ARG 144 far 0 72 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 66 0 - 6.2-16.9 HG3 PRO 57 - HD3 ARG 55 far 0 59 0 - 7.2-12.0 HG2 ARG 109 - HD2 ARG 144 far 0 79 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 60 0 - 7.4-17.1 HG3 PRO 57 - HD2 ARG 55 far 0 63 0 - 7.9-11.7 HB2 LEU 66 - HD3 ARG 55 far 0 67 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 71 0 - 8.8-15.4 HG3 LYS 85 - HD2 ARG 144 far 0 59 0 - 9.1-29.0 HD2 LYS 85 - HD2 ARG 144 far 0 71 0 - 9.5-30.6 HG3 LYS 85 - HD3 ARG 144 far 0 53 0 - 9.5-29.2 HD2 LYS 85 - HD3 ARG 144 far 0 64 0 - 9.9-30.8 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (3.18, 3.18, 43.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 97 97 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 84 84 - 100 Peak 1434 from cnoeabs.peaks (3.19, 3.18, 43.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 55 + HD2 ARG 55 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 98 98 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 87 87 - 100 Reference assignment not found: HD3 ARG 55 - HD2 ARG 55 Peak 1436 from cnoeabs.peaks (4.69, 3.19, 43.14 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD3 ARG 55 OK 99 100 100 99 2.0-4.7 5.3=67, 1405/1.8=48...(11) HA ARG 55 + HD2 ARG 55 OK 97 98 100 99 2.1-4.5 5.3=67, 1406/1.8=48...(11) HA MET 11 - HD3 ARG 55 far 3 65 5 - 5.1-23.5 HA MET 11 - HD2 ARG 55 far 3 61 5 - 3.6-23.6 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (1.77, 3.19, 43.14 ppm; 3.61 A): 2 out of 21 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 97 100 100 97 2.4-3.6 3.9=76, 1416/3.0=34...(11) HB3 ARG 55 + HD2 ARG 55 OK 95 98 100 97 2.0-3.9 3.9=76, 1416/3.0=34...(11) HB3 ARG 145 - HD2 ARG 144 far 8 79 10 - 5.0-9.3 HB3 ARG 145 - HD3 ARG 144 far 4 79 5 - 4.6-9.2 HB2 PRO 12 - HD2 ARG 55 far 0 88 0 - 5.7-21.5 HD3 LYS 86 - HD3 ARG 144 far 0 60 0 - 5.8-25.3 HD3 LYS 86 - HD2 ARG 144 far 0 59 0 - 6.1-25.4 HB2 PRO 12 - HD3 ARG 55 far 0 92 0 - 7.2-22.2 HG2 PRO 57 - HD3 ARG 55 far 0 98 0 - 7.3-11.8 HG2 PRO 57 - HD2 ARG 55 far 0 95 0 - 7.6-11.5 HB ILE 83 - HD2 ARG 144 far 0 69 0 - 7.8-23.4 HG LEU 39 - HD3 ARG 55 far 0 100 0 - 8.0-17.5 HB3 ARG 145 - HD3 ARG 141 far 0 42 0 - 8.0-16.9 HB3 LYS 24 - HD2 ARG 55 far 0 72 0 - 8.1-19.4 HB3 LYS 24 - HD3 ARG 55 far 0 76 0 - 8.3-19.7 HG LEU 39 - HD2 ARG 55 far 0 98 0 - 8.7-16.4 HB3 ARG 35 - HD3 ARG 55 far 0 99 0 - 9.0-20.6 HB ILE 83 - HD3 ARG 144 far 0 69 0 - 9.1-23.7 HB3 ARG 145 - HD2 ARG 141 far 0 55 0 - 9.3-16.7 HB3 ARG 35 - HD2 ARG 55 far 0 96 0 - 9.8-19.6 HB3 MET 59 - HD2 ARG 55 far 0 98 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (1.54, 3.19, 43.14 ppm; 3.88 A): 4 out of 25 assignments used, quality = 1.00: * HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.3-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 144 poor 15 62 25 - 4.5-9.2 HG3 ARG 145 - HD2 ARG 144 far 10 66 15 - 3.1-9.3 HG2 ARG 145 - HD3 ARG 144 far 9 62 15 - 3.3-9.9 HG3 ARG 145 - HD3 ARG 144 far 7 67 10 - 2.0-9.6 HG2 ARG 109 - HD3 ARG 144 far 0 76 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 71 0 - 6.2-16.9 HG3 PRO 57 - HD3 ARG 55 far 0 68 0 - 7.2-12.0 HG2 ARG 109 - HD2 ARG 144 far 0 75 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 71 0 - 7.4-17.1 HG3 PRO 57 - HD2 ARG 55 far 0 64 0 - 7.9-11.7 QB ALA 135 - HD2 ARG 141 far 0 48 0 - 8.2-12.4 QB ALA 135 - HD3 ARG 141 far 0 37 0 - 8.3-12.2 HB2 LEU 66 - HD3 ARG 55 far 0 65 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 61 0 - 8.8-15.4 HG3 LYS 85 - HD2 ARG 144 far 0 64 0 - 9.1-29.0 HG2 ARG 145 - HD2 ARG 141 far 0 41 0 - 9.1-16.4 HD2 LYS 85 - HD2 ARG 144 far 0 66 0 - 9.5-30.6 HG2 ARG 145 - HD3 ARG 141 far 0 31 0 - 9.5-16.4 HG3 LYS 85 - HD3 ARG 144 far 0 64 0 - 9.5-29.2 HD2 LYS 85 - HD3 ARG 144 far 0 67 0 - 9.9-30.8 HG3 ARG 145 - HD2 ARG 141 far 0 45 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (1.54, 3.19, 43.14 ppm; 3.90 A): 4 out of 25 assignments used, quality = 1.00: * HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 98 98 100 100 2.4-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 144 poor 17 66 25 - 4.5-9.2 HG3 ARG 145 - HD2 ARG 144 far 11 71 15 - 3.1-9.3 HG2 ARG 145 - HD3 ARG 144 far 10 67 15 - 3.3-9.9 HG3 ARG 145 - HD3 ARG 144 far 7 71 10 - 2.0-9.6 HG2 ARG 109 - HD3 ARG 144 far 0 79 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 66 0 - 6.2-16.9 HG3 PRO 57 - HD3 ARG 55 far 0 63 0 - 7.2-12.0 HG2 ARG 109 - HD2 ARG 144 far 0 79 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 67 0 - 7.4-17.1 HG3 PRO 57 - HD2 ARG 55 far 0 59 0 - 7.9-11.7 QB ALA 135 - HD2 ARG 141 far 0 45 0 - 8.2-12.4 QB ALA 135 - HD3 ARG 141 far 0 34 0 - 8.3-12.2 HB2 LEU 66 - HD3 ARG 55 far 0 71 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 67 0 - 8.8-15.4 HG3 LYS 85 - HD2 ARG 144 far 0 59 0 - 9.1-29.0 HG2 ARG 145 - HD2 ARG 141 far 0 45 0 - 9.1-16.4 HD2 LYS 85 - HD2 ARG 144 far 0 71 0 - 9.5-30.6 HG2 ARG 145 - HD3 ARG 141 far 0 34 0 - 9.5-16.4 HG3 LYS 85 - HD3 ARG 144 far 0 60 0 - 9.5-29.2 HD2 LYS 85 - HD3 ARG 144 far 0 71 0 - 9.9-30.8 HG3 ARG 145 - HD2 ARG 141 far 0 48 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1440 from cnoeabs.peaks (3.18, 3.19, 43.14 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HD3 ARG 55 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 98 98 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD3 ARG 144 + HD3 ARG 144 OK 91 91 - 100 HD2 ARG 141 + HD2 ARG 141 OK 48 48 - 100 HD3 ARG 141 + HD3 ARG 141 OK 31 31 - 100 Reference assignment not found: HD2 ARG 55 - HD3 ARG 55 Peak 1441 from cnoeabs.peaks (3.19, 3.19, 43.14 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 97 97 - 100 HD3 ARG 144 + HD3 ARG 144 OK 94 94 - 100 HD2 ARG 144 + HD2 ARG 144 OK 93 93 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 HD3 ARG 141 + HD3 ARG 141 OK 40 40 - 100 Peak 1444 from cnoeabs.peaks (4.31, 4.31, 56.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 56 + HA ILE 56 OK 100 100 - 100 Peak 1445 from cnoeabs.peaks (1.95, 4.31, 56.11 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 56 + HA ILE 56 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 PRO 12 - HA ILE 56 far 3 60 5 - 7.1-19.2 HB3 MET 11 - HA ILE 56 far 0 99 0 - 8.5-20.5 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (0.86, 4.31, 56.11 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-2.8 3.2=100 QD1 LEU 64 + HA ILE 56 OK 94 99 95 100 3.9-8.6 ~11010=61, ~10622=56...(30) HB3 LEU 42 - HA ILE 56 far 15 100 15 - 8.0-14.4 QD1 LEU 97 - HA ILE 56 far 9 92 10 - 7.9-13.3 QD1 ILE 101 - HA ILE 56 far 0 83 0 - 8.5-11.9 QD2 LEU 97 - HA ILE 56 far 0 85 0 - 8.7-13.3 QG2 ILE 101 - HA ILE 56 far 0 89 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (1.20, 4.31, 56.11 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.0-3.8 3.8=100 * HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.6-3.9 3.8=100 QD1 LEU 26 + HA ILE 56 OK 73 78 95 98 4.8-8.6 ~10583=59, ~10908=37...(15) QG2 THR 107 + HA ILE 56 OK 52 85 100 61 5.6-8.2 9247/1449=24...(10) HB3 LEU 108 - HA ILE 56 far 0 92 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 1448 from cnoeabs.peaks (1.20, 4.31, 56.11 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.0-3.8 3.8=100 HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.6-3.9 3.8=100 QD1 LEU 26 + HA ILE 56 OK 75 81 95 98 4.8-8.6 ~10583=59, ~10908=37...(15) QG2 THR 107 + HA ILE 56 OK 50 83 100 60 5.6-8.2 9247/1449=23...(10) HB3 LEU 108 - HA ILE 56 far 0 93 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 1449 from cnoeabs.peaks (0.60, 4.31, 56.11 ppm; 6.10 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + HA ILE 56 OK 100 100 100 100 2.1-3.6 4.2=100 QD1 LEU 66 + HA ILE 56 OK 80 81 100 100 2.7-5.6 2.1/8400=86, ~9901=47...(18) QG2 ILE 58 - HA ILE 56 poor 17 85 20 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (8.66, 1.95, 36.97 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-2.8 4.0=100 H LEU 69 - HB ILE 56 far 0 68 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (4.31, 1.95, 36.97 ppm; 5.64 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 56 + HB ILE 56 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 12 - HB ILE 56 far 5 92 5 - 6.6-19.0 HA THR 18 - HB ILE 56 far 0 83 0 - 8.3-18.8 Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (1.95, 1.95, 36.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 56 + HB ILE 56 OK 100 100 - 100 Peak 1453 from cnoeabs.peaks (0.86, 1.95, 36.97 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 - HB ILE 56 far 5 99 5 - 4.0-9.5 QD1 LEU 97 - HB ILE 56 far 0 92 0 - 8.2-13.2 QD2 LEU 97 - HB ILE 56 far 0 85 0 - 8.6-13.4 QD1 ILE 101 - HB ILE 56 far 0 83 0 - 9.0-12.2 HB3 LEU 42 - HB ILE 56 far 0 100 0 - 9.2-17.2 QG2 ILE 101 - HB ILE 56 far 0 89 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.20, 1.95, 36.97 ppm; 4.62 A): 3 out of 5 assignments used, quality = 1.00: * HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-2.8 3.0=100 HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 23 78 30 100 3.7-9.9 2.1/10583=48, ~10595=46...(30) QG2 THR 107 - HB ILE 56 far 0 85 0 - 7.1-9.0 HB3 LEU 108 - HB ILE 56 far 0 92 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1455 from cnoeabs.peaks (1.20, 1.95, 36.97 ppm; 4.62 A): 3 out of 5 assignments used, quality = 1.00: * HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-2.8 3.0=100 QD1 LEU 26 + HB ILE 56 OK 24 81 30 100 3.7-9.9 2.1/10583=48, ~10595=46...(30) QG2 THR 107 - HB ILE 56 far 0 83 0 - 7.1-9.0 HB3 LEU 108 - HB ILE 56 far 0 93 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (0.60, 1.95, 36.97 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + HB ILE 56 OK 100 100 100 100 2.7-3.2 3.2=100 QD1 LEU 66 + HB ILE 56 OK 72 81 90 99 3.9-7.9 9864/2.1=42, ~8400=33...(24) QG2 ILE 58 - HB ILE 56 far 8 85 10 - 5.1-7.7 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (8.66, 0.86, 17.79 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 56 + QG2 ILE 56 OK 100 100 100 100 3.5-3.8 4.0=100 H LEU 69 - QG2 ILE 56 far 0 68 0 - 5.7-9.3 H THR 92 - QG2 ILE 101 far 0 41 0 - 7.3-10.4 H LEU 42 - QG2 ILE 56 far 0 81 0 - 8.5-14.0 H VAL 53 - QG2 ILE 56 far 0 65 0 - 8.8-10.6 H THR 92 - QG2 ILE 56 far 0 93 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (4.31, 0.86, 17.79 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.2-2.8 3.2=100 HA SER 100 - QG2 ILE 101 poor 14 47 30 - 4.7-6.1 HA PRO 12 - QG2 ILE 101 far 4 40 10 - 4.2-16.7 HA THR 18 - QG2 ILE 101 far 0 34 0 - 6.0-20.0 HA ARG 89 - QG2 ILE 101 far 0 39 0 - 6.3-9.9 HA PRO 12 - QG2 ILE 56 far 0 92 0 - 6.7-15.1 HA THR 18 - QG2 ILE 56 far 0 83 0 - 7.2-15.5 HA TYR 70 - QG2 ILE 56 far 0 92 0 - 7.9-11.9 HA ILE 56 - QG2 ILE 101 far 0 49 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (1.95, 0.86, 17.79 ppm; 2.84 A): 1 out of 14 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 98 - QG2 ILE 101 poor 19 48 40 - 2.0-6.9 HG2 PRO 12 - QG2 ILE 101 far 1 23 5 - 3.5-15.4 HB3 MET 11 - QG2 ILE 101 far 0 47 0 - 4.7-17.5 HB2 GLN 62 - QG2 ILE 101 far 0 23 0 - 4.9-10.7 HG2 PRO 12 - QG2 ILE 56 far 0 60 0 - 5.2-14.7 HB2 LYS 61 - QG2 ILE 101 far 0 48 0 - 5.4-10.2 HB2 GLN 62 - QG2 ILE 56 far 0 60 0 - 6.8-8.4 HB3 MET 11 - QG2 ILE 56 far 0 99 0 - 7.5-15.3 HB3 PRO 98 - QG2 ILE 56 far 0 100 0 - 7.7-10.9 HB2 LYS 34 - QG2 ILE 56 far 0 99 0 - 8.1-15.3 HB2 ARG 89 - QG2 ILE 101 far 0 32 0 - 8.3-12.2 HB2 LYS 61 - QG2 ILE 56 far 0 100 0 - 8.4-11.0 HB ILE 56 - QG2 ILE 101 far 0 49 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (0.86, 0.86, 17.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 38 38 - 100 Peak 1461 from cnoeabs.peaks (1.20, 0.86, 17.79 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.6-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 21 78 30 91 1.8-7.1 ~10595=20, ~10597=19...(27) QG2 THR 107 - QG2 ILE 101 poor 18 36 50 - 2.7-6.5 QG2 THR 107 - QG2 ILE 56 poor 9 85 25 43 4.3-6.3 9247/9864=13...(9) HB3 LEU 108 - QG2 ILE 101 far 2 40 5 - 4.1-10.1 HB3 LEU 108 - QG2 ILE 56 far 0 92 0 - 6.2-9.9 QD1 LEU 26 - QG2 ILE 101 far 0 32 0 - 8.3-14.8 Violated in 0 structures by 0.00 A. Peak 1462 from cnoeabs.peaks (1.20, 0.86, 17.79 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: * HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.6-3.2 3.2=100 HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 22 81 30 91 1.8-7.1 ~10595=20, ~10597=19...(27) QG2 THR 107 - QG2 ILE 101 poor 17 34 50 - 2.7-6.5 QG2 THR 107 - QG2 ILE 56 poor 9 83 25 42 4.3-6.3 9247/9864=12...(9) HB3 LEU 108 - QG2 ILE 101 far 2 41 5 - 4.1-10.1 HB3 LEU 108 - QG2 ILE 56 far 0 93 0 - 6.2-9.9 QD1 LEU 26 - QG2 ILE 101 far 0 33 0 - 8.3-14.8 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.60, 0.86, 17.79 ppm; 2.88 A): 2 out of 8 assignments used, quality = 0.99: * QD1 ILE 56 + QG2 ILE 56 OK 98 100 100 98 1.6-1.9 3.1=81, 1479/3.2=27...(32) QD1 LEU 66 + QG2 ILE 56 OK 69 81 95 90 1.9-5.5 9892=32, 2.1/9901=27...(28) QG2 ILE 58 - QG2 ILE 56 far 8 85 10 - 3.8-5.9 QG2 ILE 58 - QG2 ILE 101 far 4 36 10 - 4.1-7.8 QD1 ILE 56 - QG2 ILE 101 far 0 49 0 - 7.6-11.9 QD1 LEU 66 - QG2 ILE 101 far 0 33 0 - 8.2-11.9 QD2 LEU 79 - QG2 ILE 56 far 0 78 0 - 8.6-11.2 QG1 VAL 71 - QG2 ILE 56 far 0 92 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (4.31, 1.20, 26.58 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.6-3.9 3.8=100 HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.0-3.8 3.8=100 HA THR 18 - HG12 ILE 56 far 4 83 5 - 8.2-20.2 HA PRO 12 - HG13 ILE 56 far 0 92 0 - 8.3-21.0 HA PRO 12 - HG12 ILE 56 far 0 92 0 - 9.2-21.3 HA THR 18 - HG13 ILE 56 far 0 83 0 - 9.4-21.1 HA TYR 70 - HG13 ILE 56 far 0 92 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (1.95, 1.20, 26.58 ppm; 4.65 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.2-2.8 3.0=100 HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 12 - HG13 ILE 56 far 0 60 0 - 7.2-20.5 HB2 LYS 34 - HG12 ILE 56 far 0 99 0 - 8.3-15.6 HG2 PRO 12 - HG12 ILE 56 far 0 60 0 - 8.5-19.9 HB2 LYS 34 - HG13 ILE 56 far 0 99 0 - 8.5-16.3 HB3 MET 11 - HG13 ILE 56 far 0 99 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (0.86, 1.20, 26.58 ppm; 4.13 A): 2 out of 11 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.6-3.2 3.2=100 QD1 LEU 64 - HG13 ILE 56 far 5 99 5 - 3.8-10.2 QD1 LEU 64 - HG12 ILE 56 far 5 99 5 - 4.1-10.1 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 6.4-15.3 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 7.1-16.3 QD1 LEU 97 - HG13 ILE 56 far 0 92 0 - 8.2-13.7 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 8.8-14.4 QD2 LEU 97 - HG13 ILE 56 far 0 85 0 - 9.4-13.7 QD1 ILE 101 - HG13 ILE 56 far 0 83 0 - 9.7-13.1 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 Peak 1469 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 Reference assignment not found: HG13 ILE 56 - HG12 ILE 56 Peak 1470 from cnoeabs.peaks (0.60, 1.20, 26.58 ppm; 3.85 A): 4 out of 7 assignments used, quality = 1.00: * QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 + HG13 ILE 56 OK 73 80 95 95 2.0-7.1 9864/3.2=30, 2.1/9863=23...(22) QD1 LEU 66 + HG12 ILE 56 OK 69 81 90 95 3.0-7.7 9864/3.2=30, ~1919=22...(23) QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 6.4-9.5 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 7.1-9.6 QD2 LEU 79 - HG13 ILE 56 far 0 78 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1471 from cnoeabs.peaks (8.66, 1.20, 26.58 ppm; 5.08 A): 2 out of 8 assignments used, quality = 1.00: * H ILE 56 + HG13 ILE 56 OK 100 100 100 100 1.9-3.7 4.8=100 H ILE 56 + HG12 ILE 56 OK 100 100 100 100 1.8-4.4 4.8=100 H LEU 69 - HG12 ILE 56 far 0 68 0 - 7.8-13.3 H LEU 69 - HG13 ILE 56 far 0 68 0 - 7.9-13.4 H VAL 53 - HG13 ILE 56 far 0 65 0 - 8.0-11.3 H LEU 42 - HG13 ILE 56 far 0 81 0 - 8.4-15.2 H LEU 42 - HG12 ILE 56 far 0 80 0 - 8.7-16.2 H VAL 53 - HG12 ILE 56 far 0 65 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (4.31, 1.20, 26.58 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.0-3.8 3.8=100 HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.6-3.9 3.8=100 HA THR 18 - HG12 ILE 56 far 4 83 5 - 8.2-20.2 HA PRO 12 - HG13 ILE 56 far 0 92 0 - 8.3-21.0 HA PRO 12 - HG12 ILE 56 far 0 92 0 - 9.2-21.3 HA THR 18 - HG13 ILE 56 far 0 83 0 - 9.4-21.1 HA TYR 70 - HG13 ILE 56 far 0 92 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (1.95, 1.20, 26.58 ppm; 4.64 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 PRO 12 - HG13 ILE 56 far 0 60 0 - 7.2-20.5 HB2 LYS 34 - HG12 ILE 56 far 0 99 0 - 8.3-15.6 HG2 PRO 12 - HG12 ILE 56 far 0 60 0 - 8.5-19.9 HB2 LYS 34 - HG13 ILE 56 far 0 99 0 - 8.5-16.3 HB3 MET 11 - HG13 ILE 56 far 0 99 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (0.86, 1.20, 26.58 ppm; 4.10 A): 2 out of 11 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.6-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QD1 LEU 64 - HG13 ILE 56 far 5 99 5 - 3.8-10.2 QD1 LEU 64 - HG12 ILE 56 far 5 99 5 - 4.1-10.1 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 6.4-15.3 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 7.1-16.3 QD1 LEU 97 - HG13 ILE 56 far 0 92 0 - 8.2-13.7 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 8.8-14.4 QD2 LEU 97 - HG13 ILE 56 far 0 85 0 - 9.4-13.7 QD1 ILE 101 - HG13 ILE 56 far 0 83 0 - 9.7-13.1 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1475 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 Reference assignment not found: HG12 ILE 56 - HG13 ILE 56 Peak 1476 from cnoeabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 Peak 1477 from cnoeabs.peaks (0.60, 1.20, 26.58 ppm; 3.85 A): 4 out of 7 assignments used, quality = 1.00: * QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 + HG13 ILE 56 OK 73 81 95 95 2.0-7.1 9864/3.2=30, 2.1/9863=23...(22) QD1 LEU 66 + HG12 ILE 56 OK 69 80 90 95 3.0-7.7 9864/3.2=30, ~1919=22...(23) QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 6.4-9.5 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 7.1-9.6 QD2 LEU 79 - HG13 ILE 56 far 0 78 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (8.66, 0.60, 11.24 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.99: * H ILE 56 + QD1 ILE 56 OK 99 100 100 99 3.4-4.3 5.0=84, 3.0/1479=76...(7) H LEU 69 + QD1 ILE 56 OK 29 68 70 61 5.0-9.4 10221/9393=14...(14) H LEU 42 - QD1 ILE 56 far 4 81 5 - 6.1-11.7 H VAL 53 - QD1 ILE 56 far 0 65 0 - 7.7-9.9 H THR 92 - QD1 ILE 56 far 0 93 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (4.31, 0.60, 11.24 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-3.6 4.2=93, 3.2/1481=60...(14) HA THR 18 - QD1 ILE 56 far 0 83 0 - 6.5-16.7 HA TYR 70 - QD1 ILE 56 far 0 92 0 - 7.1-11.3 HA PRO 12 - QD1 ILE 56 far 0 92 0 - 8.4-17.6 Violated in 0 structures by 0.00 A. Peak 1480 from cnoeabs.peaks (1.95, 0.60, 11.24 ppm; 3.78 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.7-3.2 3.2=100 HB2 LYS 34 - QD1 ILE 56 far 0 99 0 - 6.1-12.8 HG2 PRO 12 - QD1 ILE 56 far 0 60 0 - 7.6-17.2 HB2 GLN 62 - QD1 ILE 56 far 0 60 0 - 8.5-10.8 HB3 PRO 98 - QD1 ILE 56 far 0 100 0 - 9.2-13.0 HB3 MET 11 - QD1 ILE 56 far 0 99 0 - 9.3-17.4 HB3 PRO 52 - QD1 ILE 56 far 0 87 0 - 9.7-12.4 HB3 ARG 124 - QD1 ILE 56 far 0 85 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (0.86, 0.60, 11.24 ppm; 2.99 A): 2 out of 7 assignments used, quality = 0.99: * QG2 ILE 56 + QD1 ILE 56 OK 99 100 100 99 1.6-1.9 3.1=90, 3.2/1479=30...(33) QD1 LEU 64 + QD1 ILE 56 OK 27 99 30 89 1.8-7.4 2.1/1837=21, 3.2/1821=14...(37) HB3 LEU 42 - QD1 ILE 56 far 0 100 0 - 5.3-11.7 QD1 LEU 97 - QD1 ILE 56 far 0 92 0 - 5.6-10.8 QD2 LEU 97 - QD1 ILE 56 far 0 85 0 - 6.9-10.7 QD1 ILE 101 - QD1 ILE 56 far 0 83 0 - 7.5-10.4 QG2 ILE 101 - QD1 ILE 56 far 0 89 0 - 7.6-11.9 Violated in 0 structures by 0.00 A. Peak 1482 from cnoeabs.peaks (1.20, 0.60, 11.24 ppm; 3.55 A): 3 out of 5 assignments used, quality = 1.00: * HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 73 78 95 98 1.6-5.8 2.1/10595=66...(32) QG2 THR 107 - QD1 ILE 56 far 8 85 10 - 4.9-8.0 HB3 LEU 108 - QD1 ILE 56 far 0 92 0 - 5.8-10.4 Violated in 0 structures by 0.00 A. Peak 1483 from cnoeabs.peaks (1.20, 0.60, 11.24 ppm; 3.55 A): 3 out of 5 assignments used, quality = 1.00: * HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 75 81 95 98 1.6-5.8 2.1/10595=66...(32) QG2 THR 107 - QD1 ILE 56 far 8 83 10 - 4.9-8.0 HB3 LEU 108 - QD1 ILE 56 far 0 93 0 - 5.8-10.4 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (0.60, 0.60, 11.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 56 + QD1 ILE 56 OK 100 100 - 100 Peak 1485 from cnoeabs.peaks (4.31, 3.34, 49.96 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.0-2.4 3.8=100 HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA PRO 12 - HD2 PRO 57 far 0 92 0 - 8.9-18.2 HA THR 18 - HD2 PRO 57 far 0 83 0 - 9.6-20.4 HA PRO 12 - HD3 PRO 57 far 0 91 0 - 9.6-18.9 HA TYR 70 - HD2 PRO 57 far 0 92 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1486 from cnoeabs.peaks (3.34, 4.31, 56.11 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.0-2.4 3.8=100 HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 3.8=100 HB3 PHE 38 - HA ILE 56 far 0 85 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (4.31, 3.34, 49.96 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.0-2.4 3.8=100 HA PRO 12 - HD2 PRO 57 far 0 91 0 - 8.9-18.2 HA THR 18 - HD2 PRO 57 far 0 82 0 - 9.6-20.4 HA PRO 12 - HD3 PRO 57 far 0 92 0 - 9.6-18.9 HA TYR 70 - HD2 PRO 57 far 0 91 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1488 from cnoeabs.peaks (3.34, 4.31, 56.11 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.0-2.4 3.8=100 HB3 PHE 38 - HA ILE 56 far 0 90 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1489 from cnoeabs.peaks (4.41, 3.34, 49.96 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA ILE 58 + HD2 PRO 57 OK 67 76 100 88 5.2-6.1 11303/10936=37...(8) HA ILE 58 + HD3 PRO 57 OK 61 75 100 81 6.3-6.8 1537/2.3=33, 1513/3.0=32...(7) HA ASP 40 - HD2 PRO 57 far 5 92 5 - 8.3-13.8 HA ASP 40 - HD3 PRO 57 far 0 91 0 - 8.4-13.9 HB THR 18 - HD2 PRO 57 far 0 68 0 - 8.7-21.1 HB THR 18 - HD3 PRO 57 far 0 67 0 - 9.6-22.6 Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 LEU 95 - HD2 PRO 57 far 14 90 15 - 6.8-12.4 HB2 LYS 114 - HD3 PRO 57 poor 13 100 35 37 5.4-8.6 10200/9346=28, 9870/11612=11 HB2 LYS 114 - HD2 PRO 57 far 10 100 10 - 6.3-9.8 HD2 LYS 24 - HD2 PRO 57 far 4 81 5 - 3.7-16.3 HD2 LYS 24 - HD3 PRO 57 far 4 80 5 - 3.9-18.1 HB3 LEU 26 - HD2 PRO 57 far 0 93 0 - 7.1-11.6 HB2 ARG 145 - HD3 PRO 57 far 0 84 0 - 7.4-23.7 HB2 MET 68 - HD2 PRO 57 far 0 96 0 - 7.6-11.9 HB2 LEU 95 - HD3 PRO 57 far 0 89 0 - 8.2-13.6 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 8.5-13.2 HB2 ARG 145 - HD2 PRO 57 far 0 85 0 - 8.8-24.8 HB2 MET 68 - HD3 PRO 57 far 0 95 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (2.18, 3.34, 49.96 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 GLN 25 + HD2 PRO 57 OK 29 89 50 65 5.3-15.0 9830/8359=39...(4) HB2 GLN 25 - HD3 PRO 57 poor 14 88 30 53 6.9-16.6 9830/8359=38...(3) HB2 MET 46 - HD3 PRO 57 far 0 96 0 - 8.6-12.0 HB2 MET 113 - HD3 PRO 57 far 0 96 0 - 8.6-12.8 HG LEU 29 - HD2 PRO 57 far 0 68 0 - 9.0-15.0 HB2 MET 46 - HD2 PRO 57 far 0 97 0 - 9.6-13.3 HB2 MET 113 - HD2 PRO 57 far 0 97 0 - 9.8-13.3 HG LEU 29 - HD3 PRO 57 far 0 67 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1492 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 3 out of 19 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 25 97 35 73 5.7-7.9 1414/4.7=54, 8249/4.2=31...(5) HB3 MET 59 - HD2 PRO 57 poor 20 99 20 - 5.8-8.7 HB3 ARG 55 - HD2 PRO 57 far 5 98 5 - 6.2-8.2 HB3 LYS 24 - HD2 PRO 57 far 5 93 5 - 1.7-14.5 HB3 LYS 24 - HD3 PRO 57 far 5 92 5 - 2.5-16.3 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 6.9-9.3 HB3 ARG 145 - HD3 PRO 57 far 0 98 0 - 6.9-24.1 HB3 ARG 35 - HD2 PRO 57 far 0 90 0 - 7.0-14.2 HG LEU 95 - HD2 PRO 57 far 0 71 0 - 7.4-11.7 HG LEU 39 - HD2 PRO 57 far 0 97 0 - 7.5-11.6 HB2 PRO 12 - HD2 PRO 57 far 0 73 0 - 7.6-18.3 HG LEU 39 - HD3 PRO 57 far 0 96 0 - 8.0-12.7 HB3 ARG 145 - HD2 PRO 57 far 0 99 0 - 8.3-24.9 HB3 ARG 35 - HD3 PRO 57 far 0 89 0 - 8.5-15.2 HB2 PRO 12 - HD3 PRO 57 far 0 72 0 - 8.6-19.1 HG LEU 95 - HD3 PRO 57 far 0 70 0 - 9.1-13.1 HD2 LYS 34 - HD3 PRO 57 far 0 97 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (1.52, 3.34, 49.96 ppm; 5.34 A): 2 out of 11 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HD3 PRO 57 poor 13 67 20 - 3.1-10.8 HG3 ARG 55 - HD2 PRO 57 poor 13 63 20 - 6.0-9.0 HG3 ARG 55 - HD3 PRO 57 poor 12 62 20 - 5.7-8.7 HD3 LYS 114 - HD2 PRO 57 far 10 68 15 - 4.5-12.0 HG2 ARG 55 - HD3 PRO 57 far 10 67 15 - 6.1-8.5 HG2 ARG 55 - HD2 PRO 57 far 3 68 5 - 6.8-8.9 HG13 ILE 101 - HD2 PRO 57 far 0 63 0 - 9.1-13.3 HG13 ILE 101 - HD3 PRO 57 far 0 62 0 - 9.9-13.9 HB2 LEU 29 - HD2 PRO 57 far 0 99 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 Peak 1495 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 Reference assignment not found: HD3 PRO 57 - HD2 PRO 57 Peak 1497 from cnoeabs.peaks (4.41, 3.34, 49.96 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA ILE 58 + HD2 PRO 57 OK 66 75 100 88 5.2-6.1 11303/10936=40...(8) HA ILE 58 + HD3 PRO 57 OK 62 76 100 81 6.3-6.8 1537/2.3=33, 1513/3.0=32...(7) HA ASP 40 - HD2 PRO 57 far 5 91 5 - 8.3-13.8 HA ASP 40 - HD3 PRO 57 far 0 92 0 - 8.4-13.9 HB THR 18 - HD2 PRO 57 far 0 67 0 - 8.7-21.1 HB THR 18 - HD3 PRO 57 far 0 68 0 - 9.6-22.6 Violated in 0 structures by 0.00 A. Peak 1498 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 LEU 95 - HD2 PRO 57 far 13 89 15 - 6.8-12.4 HB2 LYS 114 - HD3 PRO 57 poor 13 100 35 37 5.4-8.6 10200/9346=28, 9870/11612=10 HB2 LYS 114 - HD2 PRO 57 far 10 100 10 - 6.3-9.8 HD2 LYS 24 - HD3 PRO 57 far 4 81 5 - 3.9-18.1 HD2 LYS 24 - HD2 PRO 57 far 4 80 5 - 3.7-16.3 HB3 LEU 26 - HD2 PRO 57 far 0 92 0 - 7.1-11.6 HB2 ARG 145 - HD3 PRO 57 far 0 85 0 - 7.4-23.7 HB2 MET 68 - HD2 PRO 57 far 0 95 0 - 7.6-11.9 HB2 LEU 95 - HD3 PRO 57 far 0 90 0 - 8.2-13.6 HB3 LEU 26 - HD3 PRO 57 far 0 93 0 - 8.5-13.2 HB2 ARG 145 - HD2 PRO 57 far 0 84 0 - 8.8-24.8 HB2 MET 68 - HD3 PRO 57 far 0 96 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1499 from cnoeabs.peaks (2.18, 3.34, 49.96 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLN 25 + HD2 PRO 57 OK 29 88 50 67 5.3-15.0 9830/8359=41...(4) HB2 GLN 25 - HD3 PRO 57 poor 15 89 30 55 6.9-16.6 9830/8359=39...(3) HB2 MET 46 - HD3 PRO 57 far 0 97 0 - 8.6-12.0 HB2 MET 113 - HD3 PRO 57 far 0 97 0 - 8.6-12.8 HG LEU 29 - HD2 PRO 57 far 0 67 0 - 9.0-15.0 HB2 MET 46 - HD2 PRO 57 far 0 96 0 - 9.6-13.3 HB2 MET 113 - HD2 PRO 57 far 0 96 0 - 9.8-13.3 HG LEU 29 - HD3 PRO 57 far 0 68 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 3 out of 19 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 25 98 35 73 5.7-7.9 1414/4.7=54, 8249/4.2=31...(5) HB3 MET 59 - HD2 PRO 57 poor 20 99 20 - 5.8-8.7 HB3 ARG 55 - HD2 PRO 57 far 5 97 5 - 6.2-8.2 HB3 LYS 24 - HD3 PRO 57 far 5 93 5 - 2.5-16.3 HB3 LYS 24 - HD2 PRO 57 far 5 92 5 - 1.7-14.5 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 6.9-9.3 HB3 ARG 145 - HD3 PRO 57 far 0 99 0 - 6.9-24.1 HB3 ARG 35 - HD2 PRO 57 far 0 89 0 - 7.0-14.2 HG LEU 95 - HD2 PRO 57 far 0 70 0 - 7.4-11.7 HG LEU 39 - HD2 PRO 57 far 0 96 0 - 7.5-11.6 HB2 PRO 12 - HD2 PRO 57 far 0 72 0 - 7.6-18.3 HG LEU 39 - HD3 PRO 57 far 0 97 0 - 8.0-12.7 HB3 ARG 145 - HD2 PRO 57 far 0 98 0 - 8.3-24.9 HB3 ARG 35 - HD3 PRO 57 far 0 90 0 - 8.5-15.2 HB2 PRO 12 - HD3 PRO 57 far 0 73 0 - 8.6-19.1 HG LEU 95 - HD3 PRO 57 far 0 71 0 - 9.1-13.1 HD2 LYS 34 - HD3 PRO 57 far 0 98 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (1.52, 3.34, 49.96 ppm; 5.34 A): 2 out of 11 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 LYS 114 - HD3 PRO 57 poor 14 68 20 - 3.1-10.8 HG3 ARG 55 - HD3 PRO 57 poor 13 63 20 - 5.7-8.7 HG3 ARG 55 - HD2 PRO 57 poor 12 62 20 - 6.0-9.0 HG2 ARG 55 - HD3 PRO 57 far 10 68 15 - 6.1-8.5 HD3 LYS 114 - HD2 PRO 57 far 10 67 15 - 4.5-12.0 HG2 ARG 55 - HD2 PRO 57 far 3 67 5 - 6.8-8.9 HG13 ILE 101 - HD2 PRO 57 far 0 62 0 - 9.1-13.3 HG13 ILE 101 - HD3 PRO 57 far 0 63 0 - 9.9-13.9 HB2 LEU 29 - HD2 PRO 57 far 0 99 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1502 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 Reference assignment not found: HD2 PRO 57 - HD3 PRO 57 Peak 1503 from cnoeabs.peaks (3.34, 3.34, 49.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 Peak 1505 from cnoeabs.peaks (4.41, 4.41, 62.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 57 + HA PRO 57 OK 100 100 - 100 Peak 1506 from cnoeabs.peaks (1.65, 4.41, 62.67 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 145 - HA PRO 57 far 0 85 0 - 7.3-25.1 HD2 LYS 24 - HA PRO 57 far 0 81 0 - 7.4-19.1 HB2 LYS 114 - HA PRO 57 far 0 100 0 - 7.7-11.8 HB2 LEU 95 - HA PRO 57 far 0 90 0 - 9.4-14.9 HB3 LEU 26 - HA PRO 57 far 0 93 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (2.18, 4.41, 62.67 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 25 - HA PRO 57 far 0 89 0 - 7.8-16.8 Violated in 0 structures by 0.00 A. Peak 1508 from cnoeabs.peaks (1.78, 4.41, 62.67 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 MET 59 + HA PRO 57 OK 78 99 100 78 5.4-8.1 11011/11243=25...(13) HB3 ARG 55 + HA PRO 57 OK 38 98 100 39 5.0-7.6 8249/10425=18...(3) HB2 PRO 12 - HA PRO 57 poor 15 73 20 - 5.6-16.2 HB3 ARG 145 - HA PRO 57 far 5 99 5 - 6.1-25.3 HB3 LYS 24 - HA PRO 57 far 5 93 5 - 5.5-17.2 HG LEU 95 - HA PRO 57 far 0 71 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (1.52, 4.41, 62.67 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 ARG 55 - HA PRO 57 poor 17 68 25 - 4.7-8.4 HG3 ARG 55 - HA PRO 57 poor 13 63 20 - 5.1-8.2 HD3 LYS 114 - HA PRO 57 far 7 68 10 - 5.1-13.2 HG13 ILE 101 - HA PRO 57 far 0 63 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (3.34, 4.41, 62.67 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (3.34, 4.41, 62.67 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (8.03, 4.41, 62.67 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 58 + HA PRO 57 OK 100 100 100 100 2.2-2.9 3.6=100 H ARG 145 - HA PRO 57 far 0 65 0 - 9.2-24.6 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (4.41, 1.65, 31.87 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 + HB2 PRO 57 OK 38 76 85 59 4.1-6.0 ~10427=11, ~1554=10...(13) HA ASP 30 - HB VAL 71 far 0 51 0 - 7.2-15.7 HB THR 18 - HB2 PRO 57 far 0 68 0 - 9.3-22.0 Violated in 0 structures by 0.00 A. Peak 1514 from cnoeabs.peaks (1.65, 1.65, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HB2 PRO 57 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 59 59 - 100 Peak 1515 from cnoeabs.peaks (2.18, 1.65, 31.87 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB VAL 71 far 3 62 5 - 4.7-6.8 HG LEU 29 - HB VAL 71 far 0 41 0 - 5.1-11.6 HB2 GLN 25 - HB2 PRO 57 far 0 89 0 - 6.0-17.2 HG LEU 29 - HB2 PRO 57 far 0 68 0 - 8.9-17.0 HB2 MET 113 - HB2 PRO 57 far 0 97 0 - 9.1-14.7 HB2 GLN 25 - HB VAL 71 far 0 57 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (1.78, 1.65, 31.87 ppm; 3.57 A): 3 out of 16 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 72 + HB VAL 71 OK 32 72 45 98 4.2-6.5 ~10171=37, 9901/2.1=36...(23) HB3 MET 59 + HB2 PRO 57 OK 21 99 40 53 4.2-7.6 11011/10424=17...(14) HB3 LEU 72 - HB VAL 71 poor 15 43 35 - 4.0-5.9 HB3 LYS 24 - HB2 PRO 57 far 5 93 5 - 4.9-16.7 HD2 LYS 34 - HB VAL 71 far 3 67 5 - 4.0-17.5 HD3 LYS 34 - HB VAL 71 far 3 67 5 - 4.9-17.6 HB3 ARG 35 - HB VAL 71 far 3 59 5 - 4.2-14.3 HB2 ARG 124 - HB VAL 71 far 0 56 0 - 5.2-9.2 HB3 ARG 145 - HB2 PRO 57 far 0 99 0 - 5.7-24.2 HG LEU 95 - HB VAL 71 far 0 43 0 - 5.7-10.1 HB3 LYS 24 - HB VAL 71 far 0 62 0 - 6.2-14.5 HB2 PRO 12 - HB2 PRO 57 far 0 73 0 - 6.5-16.4 HB3 ARG 55 - HB2 PRO 57 far 0 98 0 - 6.8-10.0 HG LEU 95 - HB2 PRO 57 far 0 71 0 - 7.9-12.1 HG LEU 39 - HB VAL 71 far 0 65 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (1.52, 1.65, 31.87 ppm; 4.38 A): 1 out of 11 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 29 - HB VAL 71 far 7 70 10 - 5.0-10.9 HD3 LYS 114 - HB2 PRO 57 far 3 68 5 - 5.1-12.3 HG2 LYS 34 - HB VAL 71 far 0 54 0 - 6.1-18.4 HG13 ILE 101 - HB2 PRO 57 far 0 63 0 - 6.6-12.2 HG2 ARG 55 - HB2 PRO 57 far 0 68 0 - 7.4-10.8 HG3 ARG 55 - HB2 PRO 57 far 0 63 0 - 7.6-10.8 HG3 LYS 76 - HB VAL 71 far 0 67 0 - 7.8-9.7 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 8.0-10.0 HG2 LYS 93 - HB VAL 71 far 0 67 0 - 8.2-14.3 HB2 LYS 123 - HB VAL 71 far 0 71 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (3.34, 1.65, 31.87 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 54 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (3.34, 1.65, 31.87 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 59 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 1520 from cnoeabs.peaks (8.03, 1.65, 31.87 ppm; 5.65 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 58 + HB2 PRO 57 OK 100 100 100 100 1.9-4.3 3.9=100 H ARG 145 - HB2 PRO 57 far 0 65 0 - 8.5-22.6 Violated in 0 structures by 0.00 A. Peak 1521 from cnoeabs.peaks (4.41, 2.18, 31.87 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 - HB3 PRO 57 far 11 76 15 - 4.3-6.1 HA ASP 40 - HB2 MET 46 far 0 78 0 - 9.7-11.3 HB THR 18 - HB3 PRO 57 far 0 68 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (1.65, 2.18, 31.87 ppm; 3.31 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 114 - HB2 MET 46 poor 18 89 20 - 4.4-8.6 HB2 ARG 145 - HB3 PRO 57 far 0 85 0 - 5.6-23.2 HD2 LYS 48 - HB2 MET 46 far 0 76 0 - 6.5-9.3 HD2 LYS 24 - HB3 PRO 57 far 0 81 0 - 6.7-19.5 HB2 LYS 114 - HB3 PRO 57 far 0 100 0 - 6.9-10.3 HD3 LYS 48 - HB2 MET 46 far 0 62 0 - 7.0-9.3 HG13 ILE 136 - HB2 MET 46 far 0 89 0 - 7.5-14.1 HG2 ARG 140 - HB2 MET 46 far 0 88 0 - 8.2-16.4 HB2 LEU 95 - HB3 PRO 57 far 0 90 0 - 8.3-14.0 HB3 LEU 26 - HB3 PRO 57 far 0 93 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (2.18, 2.18, 31.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 HB2 MET 46 + HB2 MET 46 OK 83 83 - 100 Peak 1524 from cnoeabs.peaks (1.78, 2.18, 31.87 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 145 - HB3 PRO 57 far 5 99 5 - 4.6-23.4 HB3 LYS 24 - HB3 PRO 57 far 5 93 5 - 4.7-17.7 HB3 MET 59 - HB3 PRO 57 far 0 99 0 - 5.5-7.9 HB3 ARG 55 - HB3 PRO 57 far 0 98 0 - 6.6-9.3 HB2 PRO 12 - HB3 PRO 57 far 0 73 0 - 7.4-17.7 HG LEU 95 - HB3 PRO 57 far 0 71 0 - 8.0-13.4 HG2 PRO 57 - HB2 MET 46 far 0 90 0 - 9.4-14.2 HG LEU 39 - HB2 MET 46 far 0 83 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1525 from cnoeabs.peaks (1.52, 2.18, 31.87 ppm; 4.57 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HB3 PRO 57 far 10 68 15 - 3.8-11.3 HG2 ARG 55 - HB3 PRO 57 far 0 68 0 - 6.5-10.2 HD3 LYS 114 - HB2 MET 46 far 0 55 0 - 6.6-10.5 HG3 ARG 55 - HB3 PRO 57 far 0 63 0 - 6.8-10.4 HG13 ILE 101 - HB3 PRO 57 far 0 63 0 - 7.9-12.0 HB2 GLU 122 - HB2 MET 46 far 0 85 0 - 8.1-13.6 HB2 LYS 123 - HB2 MET 46 far 0 89 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1526 from cnoeabs.peaks (3.34, 2.18, 31.87 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PHE 38 - HB2 MET 46 far 4 70 5 - 7.5-16.4 HD3 PRO 57 - HB2 MET 46 far 0 89 0 - 8.6-12.0 HD2 PRO 57 - HB2 MET 46 far 0 90 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (3.34, 2.18, 31.87 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PHE 38 - HB2 MET 46 far 4 76 5 - 7.5-16.4 HD3 PRO 57 - HB2 MET 46 far 0 90 0 - 8.6-12.0 HD2 PRO 57 - HB2 MET 46 far 0 89 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (4.41, 1.78, 27.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 poor 19 76 25 - 5.3-6.9 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (1.65, 1.78, 27.60 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 LYS 24 - HG2 PRO 57 far 4 81 5 - 4.9-18.0 HB2 LYS 114 - HG2 PRO 57 far 0 100 0 - 5.6-9.4 HB2 ARG 145 - HG2 PRO 57 far 0 85 0 - 6.5-22.7 HB2 LEU 95 - HG2 PRO 57 far 0 90 0 - 6.6-11.9 HB3 LEU 26 - HG2 PRO 57 far 0 93 0 - 7.2-14.0 HB2 MET 68 - HG2 PRO 57 far 0 96 0 - 8.0-12.3 HG3 LYS 34 - HG2 PRO 57 far 0 81 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (2.18, 1.78, 27.60 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 25 - HG2 PRO 57 far 0 89 0 - 5.6-17.3 HB2 MET 113 - HG2 PRO 57 far 0 97 0 - 7.7-12.1 HG LEU 29 - HG2 PRO 57 far 0 68 0 - 7.9-17.0 HB2 MET 46 - HG2 PRO 57 far 0 97 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 1532 from cnoeabs.peaks (1.78, 1.78, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 57 + HG2 PRO 57 OK 100 100 - 100 Peak 1533 from cnoeabs.peaks (1.52, 1.78, 27.60 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 114 - HG2 PRO 57 far 7 68 10 - 2.9-11.2 HG3 ARG 55 - HG2 PRO 57 far 0 63 0 - 7.7-10.8 HG2 ARG 55 - HG2 PRO 57 far 0 68 0 - 7.9-10.7 HG13 ILE 101 - HG2 PRO 57 far 0 63 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (3.34, 1.78, 27.60 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (3.34, 1.78, 27.60 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (4.41, 1.52, 27.60 ppm; 5.75 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 + HG3 PRO 57 OK 53 76 100 70 4.6-6.8 1513/2.3=31...(7) HA ASN 84 - HD2 LYS 76 far 0 50 0 - 9.1-13.0 HB THR 18 - HG3 PRO 57 far 0 68 0 - 9.3-21.3 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (1.65, 1.52, 27.60 ppm; 3.47 A): 1 out of 15 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 LYS 24 - HG3 PRO 57 far 0 81 0 - 5.4-16.6 HB2 LEU 95 - HD2 LYS 76 far 0 65 0 - 6.3-14.6 HB2 LEU 95 - HG3 PRO 57 far 0 90 0 - 6.3-12.5 HB2 LYS 114 - HG3 PRO 57 far 0 100 0 - 7.1-10.6 HG2 ARG 89 - HD2 LYS 76 far 0 65 0 - 7.2-12.9 HB2 MET 68 - HG3 PRO 57 far 0 96 0 - 7.3-11.1 HD2 LYS 93 - HD2 LYS 76 far 0 42 0 - 7.5-16.7 HD3 LYS 93 - HD2 LYS 76 far 0 79 0 - 7.7-15.2 HB3 LEU 26 - HG3 PRO 57 far 0 93 0 - 8.0-12.7 HB2 ARG 145 - HG3 PRO 57 far 0 85 0 - 8.0-24.4 HB VAL 71 - HD2 LYS 76 far 0 65 0 - 8.0-10.0 HG2 ARG 124 - HD2 LYS 76 far 0 70 0 - 8.6-12.9 HB2 MET 68 - HD2 LYS 76 far 0 71 0 - 9.2-12.8 HD3 LYS 93 - HG3 PRO 57 far 0 100 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (2.18, 1.52, 27.60 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 75 + HD2 LYS 76 OK 48 68 70 100 2.4-6.6 8646/2296=43...(20) HB2 GLN 25 - HG3 PRO 57 far 9 89 10 - 4.4-15.8 HG LEU 29 - HG3 PRO 57 far 0 68 0 - 7.8-15.4 HB2 MET 113 - HG3 PRO 57 far 0 97 0 - 9.4-13.3 HB3 LYS 86 - HD2 LYS 76 far 0 78 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (1.78, 1.52, 27.60 ppm; 3.31 A): 1 out of 15 assignments used, quality = 1.00: * HG2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HG3 PRO 57 poor 15 99 30 52 4.1-6.9 11011/11012=17...(15) HB3 LEU 72 - HD2 LYS 76 poor 10 48 20 - 4.2-7.6 HB3 LYS 24 - HG3 PRO 57 far 5 93 5 - 2.8-14.9 HG LEU 72 - HD2 LYS 76 far 4 79 5 - 4.5-8.8 HG LEU 95 - HG3 PRO 57 far 0 71 0 - 6.6-11.7 HB3 ARG 145 - HG3 PRO 57 far 0 99 0 - 7.3-24.3 HB3 ARG 55 - HG3 PRO 57 far 0 98 0 - 7.8-9.8 HB2 PRO 12 - HG3 PRO 57 far 0 73 0 - 7.9-17.3 HB3 ARG 35 - HG3 PRO 57 far 0 90 0 - 8.2-16.2 HG LEU 95 - HD2 LYS 76 far 0 48 0 - 8.3-12.5 HB2 ARG 124 - HD2 LYS 76 far 0 62 0 - 8.6-13.9 HG LEU 39 - HG3 PRO 57 far 0 97 0 - 9.0-13.5 HD3 LYS 86 - HD2 LYS 76 far 0 64 0 - 9.1-13.4 HD2 LYS 34 - HG3 PRO 57 far 0 98 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (1.52, 1.52, 27.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 57 + HG3 PRO 57 OK 100 100 - 100 HD2 LYS 76 + HD2 LYS 76 OK 70 70 - 100 Peak 1542 from cnoeabs.peaks (3.34, 1.52, 27.60 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (3.34, 1.52, 27.60 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (4.43, 4.43, 58.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 58 + HA ILE 58 OK 100 100 - 100 Peak 1547 from cnoeabs.peaks (1.70, 4.43, 58.05 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + HA ILE 58 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 97 - HA ILE 58 far 4 89 5 - 5.5-13.0 HB3 LEU 95 - HA ILE 58 far 0 100 0 - 6.5-14.2 HG LEU 66 - HA ILE 58 far 0 76 0 - 7.4-11.8 HG LEU 26 - HA ILE 58 far 0 96 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (0.58, 4.43, 58.05 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HA ILE 58 OK 100 100 100 100 2.0-2.6 3.2=100 QD1 ILE 58 + HA ILE 58 OK 83 83 100 100 1.6-2.4 4.1=79, 3.1/1562=68...(12) QD1 ILE 56 - HA ILE 58 far 0 85 0 - 5.3-7.2 QD1 LEU 66 - HA ILE 58 far 0 100 0 - 6.4-8.8 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (1.28, 4.43, 58.05 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.4 4.1=100 HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.3-4.0 4.1=100 HG2 LYS 61 + HA ILE 58 OK 58 83 70 100 6.4-9.7 ~8331=65, ~8331=51...(17) HG3 LYS 61 + HA ILE 58 OK 20 68 30 100 7.7-9.0 ~8331=65, ~8331=51...(17) QG2 THR 102 - HA ILE 58 poor 18 89 20 - 6.8-13.4 HG3 LYS 24 - HA ILE 58 poor 17 85 20 - 5.1-15.3 HB3 LEU 97 - HA ILE 58 poor 10 63 70 23 4.4-11.6 3203/4.8=13, 6539/1552=9 QB ALA 104 - HA ILE 58 poor 5 100 25 21 7.2-9.9 6540/1552=19 QG2 THR 99 - HA ILE 58 far 0 68 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1550 from cnoeabs.peaks (1.29, 4.43, 58.05 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.3-4.0 4.1=100 HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.4 4.1=100 HG2 LYS 61 + HA ILE 58 OK 50 71 70 100 6.4-9.7 ~8331=65, ~8331=51...(17) HG3 LYS 24 - HA ILE 58 poor 19 93 20 - 5.1-15.3 QG2 THR 102 - HA ILE 58 poor 16 78 20 - 6.8-13.4 QB ALA 104 - HA ILE 58 poor 5 98 25 21 7.2-9.9 6540/1552=19 Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (0.56, 4.43, 58.05 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + HA ILE 58 OK 100 100 100 100 1.6-2.4 4.1=71, 3.1/1562=64...(12) QG2 ILE 58 + HA ILE 58 OK 83 83 100 100 2.0-2.6 3.2=100 QD1 LEU 66 - HA ILE 58 far 0 87 0 - 6.4-8.8 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (8.97, 4.43, 58.05 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * H MET 59 + HA ILE 58 OK 99 100 100 99 2.2-2.6 3.6=91, 1568/1562=53...(14) Violated in 0 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (8.03, 1.70, 39.04 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + HB ILE 58 OK 100 100 100 100 2.2-3.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (4.43, 1.70, 39.04 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 58 + HB ILE 58 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 57 + HB ILE 58 OK 60 76 100 79 4.4-5.3 1554=28, 1586/3.2=23...(13) Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (1.70, 1.70, 39.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 58 + HB ILE 58 OK 100 100 - 100 Peak 1556 from cnoeabs.peaks (0.58, 1.70, 39.04 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HB ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HB ILE 58 OK 78 83 100 94 3.1-3.2 3.2=82, 1586/3.0=22...(10) QD1 ILE 56 - HB ILE 58 far 0 85 0 - 6.5-9.3 QD1 LEU 66 - HB ILE 58 far 0 100 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 1557 from cnoeabs.peaks (1.28, 1.70, 39.04 ppm; 3.69 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.8 2.9=100 QG2 THR 102 - HB ILE 58 far 0 89 0 - 5.7-12.7 HG2 LYS 61 - HB ILE 58 far 0 83 0 - 6.1-8.7 HB3 LEU 97 - HB ILE 58 far 0 63 0 - 6.3-12.5 HG3 LYS 61 - HB ILE 58 far 0 68 0 - 6.4-9.4 QB ALA 104 - HB ILE 58 far 0 100 0 - 7.0-11.0 HG3 LYS 24 - HB ILE 58 far 0 85 0 - 7.7-18.2 QG2 THR 99 - HB ILE 58 far 0 68 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (1.29, 1.70, 39.04 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.8 2.9=100 HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 QG2 THR 102 - HB ILE 58 far 0 78 0 - 5.7-12.7 HG2 LYS 61 - HB ILE 58 far 0 71 0 - 6.1-8.7 QB ALA 104 - HB ILE 58 far 0 98 0 - 7.0-11.0 HG3 LYS 24 - HB ILE 58 far 0 93 0 - 7.7-18.2 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (0.56, 1.70, 39.04 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + HB ILE 58 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 58 + HB ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB ILE 58 far 0 87 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.97, 1.70, 39.04 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HB ILE 58 OK 100 100 100 100 2.5-4.6 4.4=100 Violated in 2 structures by 0.00 A. Peak 1561 from cnoeabs.peaks (8.03, 0.58, 16.80 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.6-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (4.43, 0.58, 16.80 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.0-2.6 3.2=97, 1552/1568=41...(14) HA PRO 57 - QG2 ILE 58 far 0 76 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (1.70, 0.58, 16.80 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 97 - QG2 ILE 58 far 0 89 0 - 5.0-10.7 HB3 LEU 95 - QG2 ILE 58 far 0 100 0 - 7.0-13.4 HG LEU 66 - QG2 ILE 58 far 0 76 0 - 8.5-12.4 HG LEU 26 - QG2 ILE 58 far 0 96 0 - 8.8-12.5 HD2 LYS 93 - QG2 ILE 58 far 0 76 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (0.58, 0.58, 16.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 58 + QG2 ILE 58 OK 100 100 - 100 Peak 1565 from cnoeabs.peaks (1.28, 0.58, 16.80 ppm; 3.28 A): 3 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.0-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.0-2.4 3.2=100 HG2 LYS 61 + QG2 ILE 58 OK 46 83 60 92 3.9-5.9 3.8/8279=40, 4.9/8295=27...(15) HG3 LYS 61 - QG2 ILE 58 poor 14 68 20 - 4.0-6.2 QG2 THR 102 - QG2 ILE 58 far 0 89 0 - 4.9-11.2 HG3 LYS 24 - QG2 ILE 58 far 0 85 0 - 5.0-14.2 HB3 LEU 97 - QG2 ILE 58 far 0 63 0 - 5.1-10.2 QB ALA 104 - QG2 ILE 58 far 0 100 0 - 6.7-9.0 QG2 THR 99 - QG2 ILE 58 far 0 68 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (1.29, 0.58, 16.80 ppm; 3.35 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.0-2.4 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.0-3.2 3.2=100 HG2 LYS 61 + QG2 ILE 58 OK 40 71 60 93 3.9-5.9 3.8/8279=42, 4.9/8295=28...(15) QG2 THR 102 - QG2 ILE 58 far 4 78 5 - 4.9-11.2 HG3 LYS 24 - QG2 ILE 58 far 0 93 0 - 5.0-14.2 QB ALA 104 - QG2 ILE 58 far 0 98 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (0.56, 0.58, 16.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 ILE 58 + QG2 ILE 58 OK 83 83 - 100 Reference assignment not found: QD1 ILE 58 - QG2 ILE 58 Peak 1568 from cnoeabs.peaks (8.97, 0.58, 16.80 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.98: * H MET 59 + QG2 ILE 58 OK 98 100 100 98 1.7-3.7 1552/1562=47, 4.3=47...(16) Violated in 16 structures by 0.17 A. Peak 1569 from cnoeabs.peaks (8.03, 1.28, 26.45 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.0-3.3 4.5=100 H ILE 58 + HG13 ILE 58 OK 99 99 100 100 3.5-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (4.43, 1.28, 26.45 ppm; 5.10 A): 4 out of 5 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.8-3.4 4.1=100 HA ILE 58 + HG13 ILE 58 OK 99 99 100 100 3.3-4.0 4.1=100 HA PRO 57 + HG12 ILE 58 OK 63 76 100 82 3.2-4.8 1586/2.1=35, 1554/2.9=33...(9) HA PRO 57 + HG13 ILE 58 OK 60 73 100 82 4.7-6.4 1586/2.1=35, 1554/2.9=33...(9) HA ASN 84 - HG LEU 87 far 0 54 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (1.70, 1.28, 26.45 ppm; 3.86 A): 2 out of 17 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HB ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.4-2.8 2.9=100 HB2 LYS 85 - HG LEU 87 poor 19 54 35 - 3.1-6.4 HB3 GLU 81 - HG LEU 87 far 2 30 5 - 4.5-8.5 HD2 LYS 86 - HG LEU 87 far 0 54 0 - 5.7-8.8 HG LEU 66 - HG12 ILE 58 far 0 76 0 - 7.3-13.3 HG3 ARG 89 - HG LEU 87 far 0 33 0 - 7.4-9.7 HB3 LEU 95 - HG LEU 87 far 0 54 0 - 7.6-16.4 HG LEU 97 - HG12 ILE 58 far 0 89 0 - 7.6-15.9 HD2 LYS 93 - HG LEU 87 far 0 35 0 - 8.2-15.2 HG LEU 97 - HG13 ILE 58 far 0 86 0 - 8.7-15.4 HG LEU 66 - HG13 ILE 58 far 0 73 0 - 8.9-14.2 HB3 LEU 95 - HG12 ILE 58 far 0 100 0 - 9.2-17.2 HB3 ARG 109 - HG LEU 87 far 0 37 0 - 9.4-13.1 HB3 LEU 95 - HG13 ILE 58 far 0 99 0 - 9.6-17.8 HG LEU 26 - HG12 ILE 58 far 0 96 0 - 9.7-14.1 HG LEU 97 - HG LEU 87 far 0 43 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 1572 from cnoeabs.peaks (0.58, 1.28, 26.45 ppm; 3.76 A): 4 out of 10 assignments used, quality = 1.00: * QG2 ILE 58 + HG12 ILE 58 OK 100 100 100 100 3.0-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.0-2.4 3.2=100 QD1 ILE 58 + HG12 ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.1-2.1 2.1=100 QD1 ILE 56 - HG12 ILE 58 far 4 85 5 - 4.6-8.4 QD1 ILE 56 - HG13 ILE 58 far 0 82 0 - 5.7-9.4 QD1 LEU 66 - HG12 ILE 58 far 0 100 0 - 7.0-10.4 QD1 LEU 66 - HG13 ILE 58 far 0 99 0 - 8.4-11.4 QD1 LEU 132 - HG LEU 87 far 0 51 0 - 8.6-12.5 QG1 VAL 71 - HG LEU 87 far 0 54 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (1.28, 1.28, 26.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 98 98 - 100 HG LEU 87 + HG LEU 87 OK 44 44 - 100 Peak 1574 from cnoeabs.peaks (1.29, 1.28, 26.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 49 49 - 100 Reference assignment not found: HG13 ILE 58 - HG12 ILE 58 Peak 1575 from cnoeabs.peaks (0.56, 1.28, 26.45 ppm; 3.67 A): 4 out of 8 assignments used, quality = 1.00: * QD1 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG12 ILE 58 OK 83 83 100 100 3.0-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.0-2.4 3.2=100 QD1 LEU 66 - HG12 ILE 58 far 0 87 0 - 7.0-10.4 QD1 LEU 66 - HG13 ILE 58 far 0 84 0 - 8.4-11.4 QD1 LEU 132 - HG LEU 87 far 0 26 0 - 8.6-12.5 QG1 VAL 71 - HG LEU 87 far 0 33 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 1577 from cnoeabs.peaks (8.03, 1.29, 26.45 ppm; 5.87 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 58 + HG13 ILE 58 OK 100 100 100 100 3.5-4.5 4.5=100 H ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.0-3.3 4.5=100 H GLN 133 + HG LEU 79 OK 48 61 100 79 5.3-7.2 7682/10979=46...(7) Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (4.43, 1.29, 26.45 ppm; 5.32 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG13 ILE 58 OK 100 100 100 100 3.3-4.0 4.1=100 HA ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.8-3.4 4.1=100 HA PRO 57 + HG13 ILE 58 OK 64 76 100 84 4.7-6.4 1586/2.1=35, 1554/2.9=35...(9) HA PRO 57 + HG12 ILE 58 OK 62 73 100 84 3.2-4.8 1586/2.1=35, 1554/2.9=35...(9) HA ASN 84 - HG LEU 87 far 0 69 0 - 7.0-10.2 HA ASN 84 - HG LEU 79 far 0 65 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (1.70, 1.29, 26.45 ppm; 3.94 A): 3 out of 21 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-2.8 2.9=100 HB ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.3-2.5 2.9=100 HB2 LYS 85 + HG LEU 87 OK 41 69 60 100 3.1-6.4 10038/2.1=44, ~8904=34...(44) HB3 GLU 81 - HG LEU 87 far 2 40 5 - 4.5-8.5 HD2 LYS 86 - HG LEU 87 far 0 69 0 - 5.7-8.8 HB3 ARG 109 - HG LEU 79 far 0 45 0 - 6.7-11.0 HB3 GLU 81 - HG LEU 79 far 0 37 0 - 7.0-8.8 HG LEU 66 - HG12 ILE 58 far 0 73 0 - 7.3-13.3 HG3 ARG 89 - HG LEU 87 far 0 43 0 - 7.4-9.7 HB3 LEU 95 - HG LEU 87 far 0 69 0 - 7.6-16.4 HG LEU 97 - HG12 ILE 58 far 0 86 0 - 7.6-15.9 HD2 LYS 93 - HG LEU 87 far 0 45 0 - 8.2-15.2 HD2 LYS 86 - HG LEU 79 far 0 65 0 - 8.6-12.9 HG LEU 97 - HG13 ILE 58 far 0 89 0 - 8.7-15.4 HG LEU 66 - HG13 ILE 58 far 0 76 0 - 8.9-14.2 HB3 LEU 95 - HG12 ILE 58 far 0 99 0 - 9.2-17.2 HB3 LEU 95 - HG LEU 79 far 0 65 0 - 9.4-17.9 HB3 ARG 109 - HG LEU 87 far 0 49 0 - 9.4-13.1 HB3 LEU 95 - HG13 ILE 58 far 0 100 0 - 9.6-17.8 HG LEU 26 - HG12 ILE 58 far 0 93 0 - 9.7-14.1 HG LEU 97 - HG LEU 87 far 0 55 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (0.58, 1.29, 26.45 ppm; 3.82 A): 5 out of 13 assignments used, quality = 1.00: * QG2 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.0-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 99 99 100 100 3.0-3.2 3.2=100 QD1 ILE 58 + HG13 ILE 58 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 80 80 100 100 2.1-2.1 2.1=100 QD1 LEU 132 + HG LEU 79 OK 61 61 100 100 1.6-3.6 ~8738=47, ~8738=46...(30) QD1 ILE 56 - HG12 ILE 58 far 4 82 5 - 4.6-8.4 QD1 ILE 56 - HG13 ILE 58 far 0 85 0 - 5.7-9.4 QD1 LEU 66 - HG12 ILE 58 far 0 99 0 - 7.0-10.4 QD1 LEU 66 - HG13 ILE 58 far 0 100 0 - 8.4-11.4 QD1 LEU 66 - HG LEU 79 far 0 65 0 - 8.4-11.2 QD1 LEU 132 - HG LEU 87 far 0 65 0 - 8.6-12.5 QG1 VAL 71 - HG LEU 87 far 0 68 0 - 8.9-12.0 QG1 VAL 71 - HG LEU 79 far 0 64 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (1.28, 1.29, 26.45 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 57 57 - 100 HG LEU 79 + HG LEU 79 OK 42 42 - 100 Reference assignment not found: HG12 ILE 58 - HG13 ILE 58 Peak 1582 from cnoeabs.peaks (1.29, 1.29, 26.45 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 98 98 - 100 HG LEU 87 + HG LEU 87 OK 63 63 - 100 HG LEU 79 + HG LEU 79 OK 50 50 - 100 Peak 1583 from cnoeabs.peaks (0.56, 1.29, 26.45 ppm; 3.83 A): 5 out of 11 assignments used, quality = 1.00: * QD1 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG13 ILE 58 OK 83 83 100 100 2.0-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 80 80 100 100 3.0-3.2 3.2=100 QD1 LEU 132 + HG LEU 79 OK 31 32 100 99 1.6-3.6 ~8738=47, ~8738=46...(29) QD1 LEU 66 - HG12 ILE 58 far 0 84 0 - 7.0-10.4 QD1 LEU 66 - HG13 ILE 58 far 0 87 0 - 8.4-11.4 QD1 LEU 66 - HG LEU 79 far 0 50 0 - 8.4-11.2 QD1 LEU 132 - HG LEU 87 far 0 34 0 - 8.6-12.5 QG1 VAL 71 - HG LEU 87 far 0 43 0 - 8.9-12.0 QG1 VAL 71 - HG LEU 79 far 0 40 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1585 from cnoeabs.peaks (8.03, 0.56, 11.03 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.4-3.7 4.9=89, 3.0/1586=62...(9) Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (4.43, 0.56, 11.03 ppm; 3.27 A): 2 out of 2 assignments used, quality = 0.99: * HA ILE 58 + QD1 ILE 58 OK 98 100 100 98 1.6-2.4 1562/3.1=52, 4.1=50...(12) HA PRO 57 + QD1 ILE 58 OK 43 76 85 67 2.6-5.2 3.6/1585=27, 1554/3.2=14...(11) Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (1.70, 0.56, 11.03 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + QD1 ILE 58 OK 100 100 100 100 3.1-3.2 3.2=100 HB3 LEU 95 - QD1 ILE 58 far 0 100 0 - 6.1-13.4 HG LEU 66 - QD1 ILE 58 far 0 76 0 - 6.2-9.8 HG LEU 26 - QD1 ILE 58 far 0 96 0 - 6.9-10.0 HG LEU 97 - QD1 ILE 58 far 0 89 0 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 1588 from cnoeabs.peaks (0.58, 0.56, 11.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QD1 ILE 58 + QD1 ILE 58 OK 83 83 - 100 Reference assignment not found: QG2 ILE 58 - QD1 ILE 58 Peak 1589 from cnoeabs.peaks (1.28, 0.56, 11.03 ppm; 3.16 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 24 - QD1 ILE 58 far 0 85 0 - 5.5-13.4 HB3 LEU 97 - QD1 ILE 58 far 0 63 0 - 5.6-11.6 HG2 LYS 61 - QD1 ILE 58 far 0 83 0 - 6.0-8.6 HG3 LYS 61 - QD1 ILE 58 far 0 68 0 - 6.8-8.7 QG2 THR 102 - QD1 ILE 58 far 0 89 0 - 6.9-12.7 QB ALA 104 - QD1 ILE 58 far 0 100 0 - 7.9-10.0 QG2 THR 99 - QD1 ILE 58 far 0 68 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (1.29, 0.56, 11.03 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 24 - QD1 ILE 58 far 0 93 0 - 5.5-13.4 HG2 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.0-8.6 QG2 THR 102 - QD1 ILE 58 far 0 78 0 - 6.9-12.7 QB ALA 104 - QD1 ILE 58 far 0 98 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (0.56, 0.56, 11.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 58 + QD1 ILE 58 OK 100 100 - 100 Peak 1592 from cnoeabs.peaks (8.97, 0.56, 11.03 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + QD1 ILE 58 OK 100 100 100 100 3.1-4.2 1568/3.1=72, 6541=55...(21) Violated in 1 structures by 0.01 A. Peak 1593 from cnoeabs.peaks (8.97, 4.56, 54.90 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + HA MET 59 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1594 from cnoeabs.peaks (4.56, 4.56, 54.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 HA GLU 28 + HA GLU 28 OK 46 46 - 100 Peak 1595 from cnoeabs.peaks (1.92, 4.56, 54.90 ppm; 3.82 A): 2 out of 16 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 101 + HA MET 59 OK 27 87 35 90 3.8-7.5 2.1/10140=36...(29) HG2 PRO 12 - HA MET 59 poor 20 99 20 - 2.4-14.0 HB2 GLN 62 - HA MET 59 far 5 99 5 - 5.2-7.7 HG3 PRO 12 - HA GLU 28 far 3 52 5 - 2.2-27.1 HG2 PRO 12 - HA GLU 28 far 3 51 5 - 2.4-25.6 HG3 PRO 12 - HA MET 59 lone 2 100 25 8 1.8-15.2 11136/10411=4, 8323/4.9=1 HB2 LYS 24 - HA GLU 28 far 2 39 5 - 5.1-10.5 HB3 GLN 111 - HA MET 59 far 0 81 0 - 6.0-9.9 HB2 LYS 24 - HA MET 59 far 0 85 0 - 6.7-16.2 QE MET 68 - HA GLU 28 far 0 47 0 - 6.8-12.3 HB2 GLN 62 - HA GLU 28 far 0 51 0 - 6.9-14.8 HB3 LYS 93 - HA MET 59 far 0 63 0 - 8.4-14.9 HB3 LEU 69 - HA MET 59 far 0 93 0 - 8.9-13.0 HB3 LYS 93 - HA GLU 28 far 0 27 0 - 9.1-18.2 HB2 MET 59 - HA GLU 28 far 0 53 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1596 from cnoeabs.peaks (1.78, 4.56, 54.90 ppm; 4.43 A): 1 out of 13 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 35 - HA GLU 28 poor 12 49 25 - 1.8-9.8 HB3 LYS 24 - HA GLU 28 poor 7 37 20 - 3.4-11.5 HG LEU 39 - HA GLU 28 far 5 52 10 - 4.9-11.5 HB2 PRO 12 - HA GLU 28 far 2 40 5 - 2.6-26.7 HB2 PRO 12 - HA MET 59 lone 1 87 25 3 3.3-15.1 2.3/1595=1 HG2 PRO 57 - HA MET 59 far 0 99 0 - 5.9-8.4 HD3 LYS 34 - HA GLU 28 far 0 44 0 - 6.6-14.7 HB3 LYS 24 - HA MET 59 far 0 83 0 - 6.7-15.6 HG LEU 95 - HA MET 59 far 0 85 0 - 6.9-12.5 HD2 LYS 34 - HA GLU 28 far 0 44 0 - 7.0-14.1 HB3 ARG 145 - HA MET 59 far 0 93 0 - 9.0-27.6 HB3 ARG 55 - HA MET 59 far 0 100 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (2.38, 4.56, 54.90 ppm; 5.81 A): 3 out of 10 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HG2 GLN 25 + HA GLU 28 OK 29 52 70 78 2.1-9.1 10532/8058=47...(7) HG3 GLN 25 - HA GLU 28 poor 19 40 70 67 2.9-8.9 10532/8058=30, ~324=18...(7) HG3 MET 11 - HA MET 59 far 10 99 10 - 6.9-18.1 HG3 MET 11 - HA GLU 28 far 0 50 0 - 7.8-28.7 HG3 GLU 37 - HA GLU 28 far 0 53 0 - 8.5-14.9 HG2 GLN 25 - HA MET 59 far 0 100 0 - 9.3-15.4 HB ILE 91 - HA MET 59 far 0 100 0 - 9.8-12.9 HG3 GLN 25 - HA MET 59 far 0 87 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (2.39, 4.56, 54.90 ppm; 5.85 A): 4 out of 10 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HG2 GLN 25 + HA GLU 28 OK 29 53 70 79 2.1-9.1 10532/8058=49...(7) HG3 GLN 25 + HA GLU 28 OK 21 45 70 68 2.9-8.9 10532/8058=29, ~324=18...(7) HG3 MET 11 - HA MET 59 far 10 96 10 - 6.9-18.1 HG3 MET 11 - HA GLU 28 far 0 47 0 - 7.8-28.7 HG3 GLU 37 - HA GLU 28 far 0 52 0 - 8.5-14.9 HG2 GLN 25 - HA MET 59 far 0 100 0 - 9.3-15.4 HB ILE 91 - HA MET 59 far 0 100 0 - 9.8-12.9 HG3 GLN 25 - HA MET 59 far 0 93 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (1.99, 4.56, 54.90 ppm; 4.14 A): 1 out of 12 assignments used, quality = 0.98: * QE MET 59 + HA MET 59 OK 98 100 100 98 1.8-4.7 4.6=71, 1607/3.0=61...(18) QE MET 11 - HA MET 59 poor 19 95 20 - 3.2-11.8 HB3 MET 11 - HA MET 59 far 7 65 10 - 4.7-16.2 QE MET 11 - HA GLU 28 far 2 46 5 - 4.5-20.9 HB2 GLN 111 - HA MET 59 far 0 99 0 - 5.9-9.5 HB VAL 63 - HA MET 59 far 0 100 0 - 6.4-9.0 HB VAL 63 - HA GLU 28 far 0 53 0 - 6.5-12.0 HB3 MET 11 - HA GLU 28 far 0 28 0 - 6.8-26.1 HB2 GLU 37 - HA GLU 28 far 0 32 0 - 7.4-15.6 HB2 LYS 34 - HA GLU 28 far 0 29 0 - 7.7-16.0 HB3 GLU 37 - HA GLU 28 far 0 36 0 - 8.8-15.8 QE MET 59 - HA GLU 28 far 0 53 0 - 9.7-15.5 Violated in 4 structures by 0.07 A. Peak 1600 from cnoeabs.peaks (9.31, 4.56, 54.90 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + HA MET 59 OK 100 100 100 100 2.1-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (4.56, 1.92, 35.50 ppm; 4.59 A): 3 out of 4 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 97 + HB2 MET 59 OK 96 99 100 97 1.7-5.9 2.9/10127=39...(24) HA PRO 98 + HB2 MET 59 OK 46 95 80 61 4.2-7.4 8311/4.8=18...(13) HA GLU 28 - HB2 MET 59 far 0 95 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (1.92, 1.92, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 Peak 1604 from cnoeabs.peaks (1.78, 1.92, 35.50 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 95 - HB2 MET 59 far 13 85 15 - 4.6-9.5 HB3 LYS 24 - HB2 MET 59 far 8 83 10 - 4.4-14.1 HB2 PRO 12 - HB2 MET 59 far 4 87 5 - 4.8-13.6 HG2 PRO 57 - HB2 MET 59 far 0 99 0 - 5.9-8.6 HG LEU 72 - HB2 MET 59 far 0 99 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 1605 from cnoeabs.peaks (2.38, 1.92, 35.50 ppm; 4.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 7.5-14.9 HG3 MET 11 - HB2 MET 59 far 0 99 0 - 7.8-16.4 HB ILE 91 - HB2 MET 59 far 0 100 0 - 8.1-11.6 HG3 GLN 25 - HB2 MET 59 far 0 87 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (2.39, 1.92, 35.50 ppm; 4.80 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 7.5-14.9 HG3 MET 11 - HB2 MET 59 far 0 96 0 - 7.8-16.4 HB ILE 91 - HB2 MET 59 far 0 100 0 - 8.1-11.6 HG3 GLN 25 - HB2 MET 59 far 0 93 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (1.99, 1.92, 35.50 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.9-4.0 4.2=92, 1599/3.0=60...(22) HB VAL 63 - HB2 MET 59 far 5 100 5 - 4.8-8.8 QE MET 11 - HB2 MET 59 far 5 95 5 - 4.1-10.6 HB2 GLN 111 - HB2 MET 59 far 0 99 0 - 6.3-10.7 HB3 MET 11 - HB2 MET 59 far 0 65 0 - 6.6-14.8 Violated in 0 structures by 0.00 A. Peak 1610 from cnoeabs.peaks (4.56, 1.78, 35.50 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 97 + HB3 MET 59 OK 94 99 100 96 2.4-5.8 ~10127=49, 1602/1.8=32...(20) HA PRO 98 - HB3 MET 59 poor 15 95 30 54 5.3-7.7 8311/4.8=18, 1602/1.8=15...(9) Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (1.92, 1.78, 35.50 ppm; 3.46 A): 1 out of 10 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 62 - HB3 MET 59 far 15 99 15 - 4.3-7.3 HB ILE 101 - HB3 MET 59 far 13 87 15 - 3.5-9.5 HG3 PRO 12 - HB3 MET 59 far 10 100 10 - 4.7-14.2 HB2 LYS 24 - HB3 MET 59 far 8 85 10 - 4.5-13.6 HG2 PRO 12 - HB3 MET 59 far 0 99 0 - 5.0-12.5 HB3 GLN 111 - HB3 MET 59 far 0 81 0 - 5.4-9.6 HB3 LEU 69 - HB3 MET 59 far 0 93 0 - 6.6-11.6 HB3 LYS 93 - HB3 MET 59 far 0 63 0 - 7.3-12.2 QE MET 68 - HB3 MET 59 far 0 96 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (1.78, 1.78, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (2.38, 1.78, 35.50 ppm; 5.31 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 7.0-13.2 HG3 GLN 25 - HB3 MET 59 far 0 87 0 - 7.5-14.8 HG3 MET 11 - HB3 MET 59 far 0 99 0 - 8.1-16.4 HB ILE 91 - HB3 MET 59 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (2.39, 1.78, 35.50 ppm; 5.31 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 7.0-13.2 HG3 GLN 25 - HB3 MET 59 far 0 93 0 - 7.5-14.8 HG3 MET 11 - HB3 MET 59 far 0 96 0 - 8.1-16.4 HB ILE 91 - HB3 MET 59 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (1.99, 1.78, 35.50 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-4.2 4.2=100 HB VAL 63 - HB3 MET 59 poor 20 100 20 - 5.4-9.1 HB2 GLN 111 - HB3 MET 59 far 5 99 5 - 5.1-9.1 QE MET 11 - HB3 MET 59 far 5 95 5 - 4.4-11.3 HB3 MET 11 - HB3 MET 59 far 0 65 0 - 7.0-14.5 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (4.56, 2.38, 32.38 ppm; 4.75 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HA MET 59 + HG3 MET 59 OK 99 99 100 100 2.0-3.6 3.7=100 HA LEU 97 + HG2 MET 59 OK 86 99 90 97 1.2-7.4 ~10127=37, 1610/3.0=31...(22) HA LEU 97 + HG3 MET 59 OK 80 97 85 97 2.6-7.7 ~10127=37, 1610/3.0=31...(22) HA PRO 98 - HG2 MET 59 poor 19 95 30 68 4.3-8.5 9172/9181=15...(18) HA PRO 98 - HG3 MET 59 poor 15 93 25 63 5.1-9.2 1602/3.0=13...(17) Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (1.92, 2.38, 32.38 ppm; 4.49 A): 4 out of 24 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG3 MET 59 OK 99 99 100 100 2.3-3.0 3.0=100 HB ILE 101 + HG2 MET 59 OK 52 87 60 100 3.2-8.3 3.2/9181=41, 2.1/9186=26...(45) HB ILE 101 + HG3 MET 59 OK 47 85 55 100 3.5-8.9 3.2/9181=36, ~9181=27...(46) HG3 PRO 12 - HG2 MET 59 poor 20 100 20 - 4.1-15.4 HG3 PRO 12 - HG3 MET 59 poor 20 99 20 - 4.0-15.9 HB3 GLN 111 - HG3 MET 59 poor 16 79 20 - 5.7-11.1 HB3 LEU 69 - HG2 MET 59 far 14 93 15 - 5.5-11.0 HG2 PRO 12 - HG3 MET 59 far 10 98 10 - 3.3-14.4 HB2 GLN 62 - HG3 MET 59 far 10 98 10 - 4.5-9.2 HB2 LYS 24 - HG3 MET 59 far 8 83 10 - 4.0-16.2 HB3 GLN 111 - HG2 MET 59 far 8 81 10 - 5.6-10.0 HG2 PRO 12 - HG2 MET 59 far 5 99 5 - 4.1-13.9 HB2 GLN 62 - HG2 MET 59 far 5 99 5 - 4.8-9.1 HB2 LYS 24 - HG2 MET 59 far 4 85 5 - 4.4-15.1 HB3 LYS 93 - HG2 MET 59 far 0 63 0 - 6.3-12.8 HB3 LEU 69 - HG3 MET 59 far 0 92 0 - 6.4-12.4 HB3 LYS 93 - HG3 MET 59 far 0 61 0 - 6.8-14.1 QE MET 68 - HG3 MET 59 far 0 94 0 - 8.6-14.2 QE MET 68 - HG2 MET 59 far 0 96 0 - 8.7-13.1 HB3 ARG 89 - HG2 MET 59 far 0 85 0 - 8.9-12.9 HB3 ARG 89 - HG3 MET 59 far 0 83 0 - 9.2-14.4 HB2 ARG 89 - HG2 MET 59 far 0 93 0 - 9.2-13.6 HB2 ARG 89 - HG3 MET 59 far 0 92 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 1620 from cnoeabs.peaks (1.78, 2.38, 32.38 ppm; 4.64 A): 4 out of 15 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 59 + HG3 MET 59 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 PRO 57 + HG3 MET 59 OK 43 98 55 79 3.1-9.8 8267/8374=32...(18) HG2 PRO 57 + HG2 MET 59 OK 32 99 40 81 4.1-9.1 8267/8374=32...(19) HG LEU 95 - HG2 MET 59 poor 18 85 35 59 4.5-10.1 ~9072=13, ~9072=11...(15) HG LEU 95 - HG3 MET 59 poor 17 83 20 - 3.9-11.7 HB2 PRO 12 - HG3 MET 59 far 13 85 15 - 5.3-15.8 HB3 LYS 24 - HG3 MET 59 far 8 81 10 - 4.1-15.9 HB2 PRO 12 - HG2 MET 59 far 4 87 5 - 6.0-15.4 HB3 LYS 24 - HG2 MET 59 far 4 83 5 - 4.0-14.7 HB3 ARG 145 - HG3 MET 59 far 0 92 0 - 8.4-27.0 HG LEU 72 - HG2 MET 59 far 0 99 0 - 8.5-14.8 HB3 ARG 55 - HG3 MET 59 far 0 99 0 - 9.3-15.1 HB3 ARG 145 - HG2 MET 59 far 0 93 0 - 9.3-27.2 HG LEU 72 - HG3 MET 59 far 0 98 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (2.38, 2.38, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 99 99 - 100 Peak 1622 from cnoeabs.peaks (2.39, 2.38, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 99 99 - 100 Reference assignment not found: HG3 MET 59 - HG2 MET 59 Peak 1623 from cnoeabs.peaks (1.99, 2.38, 32.38 ppm; 4.45 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 QE MET 59 + HG3 MET 59 OK 99 99 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG2 MET 59 poor 16 99 25 65 5.0-10.4 9880/8374=14...(14) HB2 GLN 111 - HG3 MET 59 poor 16 97 25 64 5.4-11.7 9880/8374=14...(14) HB VAL 63 - HG3 MET 59 far 5 99 5 - 4.9-10.2 QE MET 11 - HG2 MET 59 far 5 95 5 - 2.6-12.6 QE MET 11 - HG3 MET 59 far 5 93 5 - 2.2-12.4 HB3 MET 11 - HG2 MET 59 far 3 65 5 - 5.7-16.5 HB3 MET 11 - HG3 MET 59 far 3 64 5 - 4.5-17.0 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.3-10.2 QE MET 113 - HG2 MET 59 far 0 100 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (4.56, 2.39, 32.38 ppm; 4.70 A): 4 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HA MET 59 + HG2 MET 59 OK 99 99 100 100 2.6-3.9 3.7=100 HA LEU 97 + HG3 MET 59 OK 81 99 85 96 2.6-7.7 ~10127=36, 1610/3.0=31...(22) HA LEU 97 + HG2 MET 59 OK 80 97 85 97 1.2-7.4 ~10127=36, 1610/3.0=31...(22) HA PRO 98 - HG2 MET 59 poor 18 93 30 66 4.3-8.5 9172/9181=14...(18) HA PRO 98 - HG3 MET 59 poor 15 95 25 62 5.1-9.2 1602/3.0=13...(17) Violated in 0 structures by 0.00 A. Peak 1627 from cnoeabs.peaks (1.92, 2.39, 32.38 ppm; 4.43 A): 4 out of 24 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG2 MET 59 OK 99 99 100 100 2.2-3.0 3.0=100 HB ILE 101 + HG2 MET 59 OK 51 85 60 99 3.2-8.3 3.2/9181=39, 2.1/9186=24...(45) HB ILE 101 + HG3 MET 59 OK 43 87 50 99 3.5-8.9 3.2/9181=35, ~9181=26...(46) HG3 PRO 12 - HG3 MET 59 poor 20 100 20 - 4.0-15.9 HG3 PRO 12 - HG2 MET 59 poor 20 99 20 - 4.1-15.4 HB3 LEU 69 - HG2 MET 59 far 14 92 15 - 5.5-11.0 HG2 PRO 12 - HG3 MET 59 far 10 99 10 - 3.3-14.4 HB2 GLN 62 - HG3 MET 59 far 10 99 10 - 4.5-9.2 HB2 LYS 24 - HG3 MET 59 far 8 85 10 - 4.0-16.2 HB3 GLN 111 - HG3 MET 59 far 8 81 10 - 5.7-11.1 HB3 GLN 111 - HG2 MET 59 far 8 79 10 - 5.6-10.0 HG2 PRO 12 - HG2 MET 59 far 5 98 5 - 4.1-13.9 HB2 GLN 62 - HG2 MET 59 far 5 98 5 - 4.8-9.1 HB2 LYS 24 - HG2 MET 59 far 4 83 5 - 4.4-15.1 HB3 LYS 93 - HG2 MET 59 far 0 61 0 - 6.3-12.8 HB3 LEU 69 - HG3 MET 59 far 0 93 0 - 6.4-12.4 HB3 LYS 93 - HG3 MET 59 far 0 63 0 - 6.8-14.1 QE MET 68 - HG3 MET 59 far 0 96 0 - 8.6-14.2 QE MET 68 - HG2 MET 59 far 0 94 0 - 8.7-13.1 HB3 ARG 89 - HG2 MET 59 far 0 83 0 - 8.9-12.9 HB3 ARG 89 - HG3 MET 59 far 0 85 0 - 9.2-14.4 HB2 ARG 89 - HG2 MET 59 far 0 92 0 - 9.2-13.6 HB2 ARG 89 - HG3 MET 59 far 0 93 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (1.78, 2.39, 32.38 ppm; 4.62 A): 4 out of 15 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 59 + HG2 MET 59 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 PRO 57 + HG3 MET 59 OK 43 99 55 79 3.1-9.8 8267/8374=32...(18) HG2 PRO 57 + HG2 MET 59 OK 32 98 40 81 4.1-9.1 8267/8374=32...(18) HG LEU 95 - HG2 MET 59 poor 17 83 35 59 4.5-10.1 ~9072=13, ~9072=11...(15) HB2 PRO 12 - HG3 MET 59 far 13 87 15 - 5.3-15.8 HG LEU 95 - HG3 MET 59 far 13 85 15 - 3.9-11.7 HB3 LYS 24 - HG3 MET 59 far 8 83 10 - 4.1-15.9 HB2 PRO 12 - HG2 MET 59 far 4 85 5 - 6.0-15.4 HB3 LYS 24 - HG2 MET 59 far 4 81 5 - 4.0-14.7 HB3 ARG 145 - HG3 MET 59 far 0 93 0 - 8.4-27.0 HG LEU 72 - HG2 MET 59 far 0 98 0 - 8.5-14.8 HB3 ARG 55 - HG3 MET 59 far 0 100 0 - 9.3-15.1 HB3 ARG 145 - HG2 MET 59 far 0 92 0 - 9.3-27.2 HG LEU 72 - HG3 MET 59 far 0 99 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.38, 2.39, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 Reference assignment not found: HG2 MET 59 - HG3 MET 59 Peak 1630 from cnoeabs.peaks (2.39, 2.39, 32.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 99 99 - 100 Peak 1631 from cnoeabs.peaks (1.99, 2.39, 32.38 ppm; 4.39 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 QE MET 59 + HG2 MET 59 OK 99 99 100 100 2.0-3.0 3.4=100 HB2 GLN 111 - HG2 MET 59 poor 19 97 20 - 5.0-10.4 HB2 GLN 111 - HG3 MET 59 poor 15 99 25 63 5.4-11.7 9880/8374=14...(14) HB VAL 63 - HG3 MET 59 far 5 100 5 - 4.9-10.2 QE MET 11 - HG3 MET 59 far 5 95 5 - 2.2-12.4 QE MET 11 - HG2 MET 59 far 5 93 5 - 2.6-12.6 HB3 MET 11 - HG3 MET 59 far 3 65 5 - 4.5-17.0 HB3 MET 11 - HG2 MET 59 far 3 64 5 - 5.7-16.5 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.3-10.2 QE MET 113 - HG2 MET 59 far 0 99 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (4.56, 1.99, 17.69 ppm; 6.10 A): 3 out of 4 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 1.8-4.7 4.6=100 HA LEU 97 + QE MET 59 OK 94 99 95 100 1.8-8.0 3.7/9129=75...(21) HA PRO 98 + QE MET 59 OK 64 95 80 84 3.9-8.1 9033/10097=27...(17) HA GLU 28 - QE MET 59 far 0 95 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (1.92, 1.99, 17.69 ppm; 4.11 A): 2 out of 14 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 100 100 100 100 1.9-4.0 1607=100, 3.0/1599=60...(22) HB ILE 101 + QE MET 59 OK 67 87 80 97 2.2-6.4 9199/9200=51...(26) HG3 PRO 12 - QE MET 59 poor 20 100 20 - 3.1-14.7 HB3 GLN 111 - QE MET 59 poor 18 81 35 64 2.5-8.5 3.0/3638=22, 3.0/3647=20...(11) HG2 PRO 12 - QE MET 59 far 10 99 10 - 4.2-13.9 HB3 LEU 69 - QE MET 59 far 9 93 10 - 4.7-10.6 HB2 GLN 62 - QE MET 59 far 5 99 5 - 5.2-9.0 HB2 LYS 24 - QE MET 59 far 4 85 5 - 5.5-14.9 HB3 LYS 93 - QE MET 59 far 3 63 5 - 4.0-11.8 QE MET 68 - QE MET 59 far 0 96 0 - 5.8-12.7 HB3 ARG 89 - QE MET 59 far 0 85 0 - 5.8-11.6 HB2 ARG 89 - QE MET 59 far 0 93 0 - 6.2-11.7 HB2 LYS 86 - QE MET 59 far 0 100 0 - 7.8-12.6 HG13 ILE 83 - QE MET 59 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 1636 from cnoeabs.peaks (1.78, 1.99, 17.69 ppm; 4.30 A): 2 out of 10 assignments used, quality = 1.00: * HB3 MET 59 + QE MET 59 OK 100 100 100 100 1.8-4.2 4.2=100 HG2 PRO 57 + QE MET 59 OK 52 99 70 74 2.5-8.6 8267/10409=51...(14) HB2 PRO 12 - QE MET 59 far 9 87 10 - 4.7-14.6 HB3 LYS 24 - QE MET 59 far 8 83 10 - 5.2-14.8 HG LEU 95 - QE MET 59 poor 8 85 30 31 4.5-9.6 10082/10097=9...(8) HG LEU 72 - QE MET 59 far 0 99 0 - 6.2-12.7 HB3 ARG 145 - QE MET 59 far 0 93 0 - 6.9-20.5 HD3 LYS 86 - QE MET 59 far 0 76 0 - 8.0-14.2 HB3 ARG 55 - QE MET 59 far 0 100 0 - 8.1-13.1 HD3 LYS 34 - QE MET 59 far 0 92 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (2.38, 1.99, 17.69 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB ILE 91 - QE MET 59 poor 20 100 20 - 5.1-9.5 HG3 MET 11 - QE MET 59 far 5 99 5 - 5.0-17.7 HG2 GLN 25 - QE MET 59 far 0 100 0 - 7.5-14.3 HG3 GLN 25 - QE MET 59 far 0 87 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (2.39, 1.99, 17.69 ppm; 4.45 A): 2 out of 7 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 HB ILE 91 - QE MET 59 poor 10 100 20 52 5.1-9.5 9024/10097=23...(6) HG3 MET 11 - QE MET 59 far 5 96 5 - 5.0-17.7 HG2 GLN 25 - QE MET 59 far 0 100 0 - 7.5-14.3 HG3 GLN 25 - QE MET 59 far 0 93 0 - 7.9-15.7 QE MET 46 - QE MET 59 far 0 57 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (1.99, 1.99, 17.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 Peak 1641 from cnoeabs.peaks (9.31, 3.96, 53.08 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + HA ALA 60 OK 100 100 100 100 2.3-2.3 2.8=100 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (3.96, 3.96, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 1643 from cnoeabs.peaks (1.34, 3.96, 53.08 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (8.42, 3.96, 53.08 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HA ALA 60 OK 100 100 100 100 2.2-2.9 3.6=98, 6563/2.1=71...(20) H SER 103 - HA ALA 60 far 0 68 0 - 5.8-10.9 Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (9.31, 1.34, 16.46 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + QB ALA 60 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (3.96, 1.34, 16.46 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 103 - QB ALA 60 far 0 99 0 - 4.5-10.8 HA LEU 29 - QB ALA 60 far 0 92 0 - 8.3-14.6 HA3 GLY 94 - QB ALA 60 far 0 100 0 - 8.7-13.0 HA PHE 106 - QB ALA 60 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (1.34, 1.34, 16.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 1648 from cnoeabs.peaks (8.42, 1.34, 16.46 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + QB ALA 60 OK 100 100 100 100 3.5-3.7 6563=100, 1644/2.1=63...(19) H SER 103 - QB ALA 60 far 3 68 5 - 4.1-8.8 Violated in 20 structures by 0.27 A. Peak 1649 from cnoeabs.peaks (8.42, 3.62, 57.62 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (3.62, 3.62, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 Peak 1651 from cnoeabs.peaks (1.96, 3.62, 57.62 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 5.9-9.9 HB3 MET 11 - HA LYS 61 far 0 100 0 - 7.6-12.6 HB ILE 56 - HA LYS 61 far 0 100 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 1652 from cnoeabs.peaks (2.07, 3.62, 57.62 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 100 0 - 5.2-6.6 HG3 PRO 98 - HA LYS 61 far 0 90 0 - 5.9-8.7 HG2 PRO 98 - HA LYS 61 far 0 63 0 - 6.4-9.3 HB3 GLN 25 - HA LYS 61 far 0 78 0 - 8.8-17.8 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (1.26, 3.62, 57.62 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-3.8 3.8=90, 1.8/1683=36...(28) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.5-4.3 3.8=90, 1.8/1683=37...(28) HG13 ILE 58 + HA LYS 61 OK 47 71 70 96 4.2-6.1 3.2/8279=63, 2.1/8286=33...(16) HG12 ILE 58 - HA LYS 61 far 0 83 0 - 5.4-7.3 QG2 THR 102 - HA LYS 61 far 0 100 0 - 7.1-13.3 HB3 LEU 97 - HA LYS 61 far 0 99 0 - 7.4-13.2 QG2 THR 99 - HA LYS 61 far 0 99 0 - 8.6-12.7 QB ALA 104 - HA LYS 61 far 0 90 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (1.26, 3.62, 57.62 ppm; 3.84 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-4.3 3.8=100 HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.5-3.8 3.8=100 HG12 ILE 58 - HA LYS 61 far 0 68 0 - 5.4-7.3 QG2 THR 102 - HA LYS 61 far 0 98 0 - 7.1-13.3 HB3 LEU 97 - HA LYS 61 far 0 100 0 - 7.4-13.2 HG12 ILE 101 - HA LYS 61 far 0 63 0 - 7.4-12.1 QG2 THR 99 - HA LYS 61 far 0 100 0 - 8.6-12.7 QB ALA 104 - HA LYS 61 far 0 78 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (1.59, 3.62, 57.62 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.0-4.5 5.2=93, 1.8/1716=46...(38) HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.1-5.1 5.2=93, 1.8/1705=46...(38) HB2 LEU 97 - HA LYS 61 far 0 96 0 - 7.1-12.6 HB3 LEU 64 - HA LYS 61 far 0 76 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (1.59, 3.62, 57.62 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.0-4.5 5.2=93, 1.8/1716=46...(38) * HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.1-5.1 5.2=93, 1.8/1705=46...(38) HB2 LEU 97 - HA LYS 61 far 0 96 0 - 7.1-12.6 HB3 LEU 64 - HA LYS 61 far 0 76 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (7.73, 3.62, 57.62 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HA LYS 61 OK 100 100 100 100 3.0-3.5 3.5=100 H SER 100 - HA LYS 61 far 0 100 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (8.42, 1.96, 30.27 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HB2 LYS 61 OK 100 100 100 100 3.0-4.0 3.8=100 H SER 103 - HB2 LYS 61 far 0 68 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 1661 from cnoeabs.peaks (3.62, 1.96, 30.27 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 12 - HB2 LYS 61 far 3 63 5 - 4.8-14.9 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (1.96, 1.96, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 1663 from cnoeabs.peaks (2.07, 1.96, 30.27 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 LYS 61 far 0 100 0 - 4.5-7.4 HG3 PRO 98 - HB2 LYS 61 far 0 90 0 - 5.4-9.0 HG2 PRO 98 - HB2 LYS 61 far 0 63 0 - 5.8-9.7 HB3 GLN 25 - HB2 LYS 61 far 0 78 0 - 8.3-16.8 Violated in 0 structures by 0.00 A. Peak 1664 from cnoeabs.peaks (1.26, 1.96, 30.27 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 71 0 - 6.4-8.6 HB3 LEU 97 - HB2 LYS 61 far 0 99 0 - 7.1-14.3 QG2 THR 99 - HB2 LYS 61 far 0 99 0 - 7.8-12.0 HG12 ILE 58 - HB2 LYS 61 far 0 83 0 - 7.9-9.6 QG2 THR 102 - HB2 LYS 61 far 0 100 0 - 7.9-13.3 QB ALA 104 - HB2 LYS 61 far 0 90 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 1665 from cnoeabs.peaks (1.26, 1.96, 30.27 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG12 ILE 101 - HB2 LYS 61 far 0 63 0 - 7.0-12.0 HB3 LEU 97 - HB2 LYS 61 far 0 100 0 - 7.1-14.3 QG2 THR 99 - HB2 LYS 61 far 0 100 0 - 7.8-12.0 HG12 ILE 58 - HB2 LYS 61 far 0 68 0 - 7.9-9.6 QG2 THR 102 - HB2 LYS 61 far 0 98 0 - 7.9-13.3 QB ALA 104 - HB2 LYS 61 far 0 78 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (1.59, 1.96, 30.27 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=100 HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 96 0 - 6.6-13.5 HB3 LEU 64 - HB2 LYS 61 far 0 76 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (1.59, 1.96, 30.27 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=100 * HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 96 0 - 6.6-13.5 HB3 LEU 64 - HB2 LYS 61 far 0 76 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=100 * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=100 HB2 HIS 14 + HB2 LYS 61 OK 64 97 70 93 4.2-14.3 ~9855=30, ~9817=29...(15) HE2 LYS 93 - HB2 LYS 61 far 0 92 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=100 HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=100 HB2 HIS 14 + HB2 LYS 61 OK 64 97 70 93 4.2-14.3 ~9855=30, ~9817=29...(15) HE2 LYS 93 - HB2 LYS 61 far 0 92 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (8.42, 2.07, 30.27 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.1-4.2 3.8=100 H ASP 137 - HB2 GLU 131 far 0 45 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (3.62, 2.07, 30.27 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 12 - HB3 LYS 61 far 3 63 5 - 4.6-14.2 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.96, 2.07, 30.27 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 5.7-9.0 HB3 MET 11 - HB3 LYS 61 far 0 100 0 - 6.0-11.7 HB ILE 56 - HB3 LYS 61 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (2.07, 2.07, 30.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 66 66 - 100 Peak 1675 from cnoeabs.peaks (1.26, 2.07, 30.27 ppm; 3.57 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 poor 18 74 25 - 4.3-6.6 HG13 ILE 58 - HB3 LYS 61 far 0 71 0 - 5.9-8.3 QG2 THR 99 - HB3 LYS 61 far 0 99 0 - 7.1-12.8 HG12 ILE 58 - HB3 LYS 61 far 0 83 0 - 7.4-9.5 HB3 LEU 97 - HB3 LYS 61 far 0 99 0 - 8.6-13.7 QG2 THR 102 - HB3 LYS 61 far 0 100 0 - 8.9-14.4 QB ALA 104 - HB3 LYS 61 far 0 90 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (1.26, 2.07, 30.27 ppm; 3.91 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 132 + HB2 GLU 131 OK 33 74 50 90 4.3-6.6 8754/8752=53...(11) HG12 ILE 101 - HB3 LYS 61 far 0 63 0 - 7.1-13.2 QG2 THR 99 - HB3 LYS 61 far 0 100 0 - 7.1-12.8 HG12 ILE 58 - HB3 LYS 61 far 0 68 0 - 7.4-9.5 HB3 LEU 97 - HB3 LYS 61 far 0 100 0 - 8.6-13.7 QG2 THR 102 - HB3 LYS 61 far 0 98 0 - 8.9-14.4 QB ALA 104 - HB3 LYS 61 far 0 78 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (1.59, 2.07, 30.27 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.9 3.6=100 HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.7-4.2 3.6=100 HB2 LEU 79 - HB2 GLU 131 far 0 74 0 - 6.9-10.5 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 7.3-11.8 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 7.9-13.2 HB3 LEU 64 - HB3 LYS 61 far 0 76 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (1.59, 2.07, 30.27 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.9 3.6=100 * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.7-4.2 3.6=100 HB2 LEU 79 - HB2 GLU 131 far 0 74 0 - 6.9-10.5 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 7.3-11.8 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 7.9-13.2 HB3 LEU 64 - HB3 LYS 61 far 0 76 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=100 HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 5.8-6.6 7646/4.0=99, 9569/1.8=92...(16) HB2 HIS 14 + HB3 LYS 61 OK 65 97 70 95 2.5-13.6 8287/8332=36...(15) Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=100 * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 5.8-6.6 7646/4.0=99, 9569/1.8=92...(16) HB2 HIS 14 + HB3 LYS 61 OK 65 97 70 95 2.5-13.6 8287/8332=36...(15) Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (7.73, 2.07, 30.27 ppm; 5.45 A): 3 out of 4 assignments used, quality = 1.00: * H GLN 62 + HB3 LYS 61 OK 100 100 100 100 3.5-4.5 4.6=100 H LEU 132 + HB2 GLU 131 OK 74 74 100 100 2.5-4.4 4.6=100 HD21 ASN 128 + HB2 GLU 131 OK 69 69 100 100 1.8-3.7 9514/2.9=78, ~9511=65...(29) H SER 100 - HB3 LYS 61 far 0 100 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.9-4.6 4.9=55, 6567/1.8=39...(30) H LYS 61 + HG3 LYS 61 OK 98 98 100 100 3.3-5.2 4.9=55, 6567/1.8=39...(30) H SER 103 - HG2 LYS 61 far 0 68 0 - 10.0-15.5 Violated in 1 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (3.62, 1.26, 25.29 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.5-3.8 3.8=93, 1653/1.8=30...(28) HA LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.5-4.3 3.8=93, 1653/1.8=30...(28) HD3 PRO 12 - HG3 LYS 61 far 0 59 0 - 5.5-13.2 HD3 PRO 12 - HG2 LYS 61 far 0 63 0 - 5.5-12.7 Violated in 0 structures by 0.00 A. Peak 1684 from cnoeabs.peaks (1.96, 1.26, 25.29 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HG2 LYS 61 far 15 99 15 - 4.8-10.6 HB3 MET 11 - HG2 LYS 61 far 10 100 10 - 4.9-11.9 HB3 MET 11 - HG3 LYS 61 far 5 97 5 - 4.5-11.0 HB3 PRO 98 - HG3 LYS 61 far 0 97 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (2.07, 1.26, 25.29 ppm; 3.66 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HG2 PRO 98 - HG2 LYS 61 poor 16 63 25 - 3.8-10.4 HB3 GLN 62 - HG2 LYS 61 poor 10 100 25 40 4.3-8.5 4.0/10528=13...(12) HG3 PRO 98 - HG2 LYS 61 far 5 90 5 - 4.1-9.1 HG2 PRO 98 - HG3 LYS 61 far 0 59 0 - 5.2-10.9 HG3 PRO 98 - HG3 LYS 61 far 0 86 0 - 5.8-10.0 HB3 GLN 62 - HG3 LYS 61 far 0 97 0 - 5.9-8.4 HB3 GLN 25 - HG2 LYS 61 far 0 78 0 - 9.2-18.4 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 97 97 - 100 Peak 1687 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 99 99 - 100 HG3 LYS 61 + HG3 LYS 61 OK 98 98 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 1688 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.59 A): 4 out of 7 assignments used, quality = 1.00: HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 96 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 7.6-13.9 HB3 LEU 64 - HG2 LYS 61 far 0 76 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.59 A): 4 out of 7 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 96 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 7.6-13.9 HB3 LEU 64 - HG2 LYS 61 far 0 76 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.22 A): 4 out of 10 assignments used, quality = 1.00: HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 1.9-4.2 3.8=100 * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.0-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-4.2 3.8=100 HB2 HIS 14 - HG2 LYS 61 poor 19 97 20 - 3.6-12.9 HB2 HIS 14 - HG3 LYS 61 poor 19 94 20 - 2.6-14.1 HE3 LYS 93 - HG2 LYS 61 far 0 100 0 - 8.4-21.2 HE2 LYS 93 - HG2 LYS 61 far 0 92 0 - 9.0-21.5 HE3 LYS 93 - HG3 LYS 61 far 0 97 0 - 9.1-21.3 HE2 LYS 93 - HG3 LYS 61 far 0 88 0 - 9.3-21.5 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.22 A): 4 out of 10 assignments used, quality = 1.00: * HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 1.9-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.0-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-4.2 3.8=100 HB2 HIS 14 - HG2 LYS 61 poor 19 97 20 - 3.6-12.9 HB2 HIS 14 - HG3 LYS 61 poor 19 94 20 - 2.6-14.1 HE3 LYS 93 - HG2 LYS 61 far 0 100 0 - 8.4-21.2 HE2 LYS 93 - HG2 LYS 61 far 0 92 0 - 9.0-21.5 HE3 LYS 93 - HG3 LYS 61 far 0 97 0 - 9.1-21.3 HE2 LYS 93 - HG3 LYS 61 far 0 88 0 - 9.3-21.5 Violated in 0 structures by 0.00 A. Peak 1693 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 61 + HG3 LYS 61 OK 100 100 100 100 3.3-5.2 4.9=65, 6567/1.8=42...(30) H LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.9-4.6 4.9=65, 6567/1.8=42...(31) H SER 103 - HG2 LYS 61 far 0 64 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (3.62, 1.26, 25.29 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 99 100 100 99 2.5-4.3 3.8=99 HA LYS 61 + HG2 LYS 61 OK 98 98 100 99 2.5-3.8 3.8=99 HD3 PRO 12 - HG3 LYS 61 far 0 63 0 - 5.5-13.2 HD3 PRO 12 - HG2 LYS 61 far 0 59 0 - 5.5-12.7 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (1.96, 1.26, 25.29 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HG2 LYS 61 far 15 97 15 - 4.8-10.6 HB3 MET 11 - HG2 LYS 61 far 10 97 10 - 4.9-11.9 HB3 MET 11 - HG3 LYS 61 far 5 100 5 - 4.5-11.0 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (2.07, 1.26, 25.29 ppm; 3.67 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-3.0 3.0=100 HG2 PRO 98 - HG2 LYS 61 poor 15 59 25 - 3.8-10.4 HB3 GLN 62 - HG2 LYS 61 poor 10 97 25 40 4.3-8.5 4.0/10528=14...(12) HG3 PRO 98 - HG2 LYS 61 far 4 86 5 - 4.1-9.1 HG2 PRO 98 - HG3 LYS 61 far 3 63 5 - 5.2-10.9 HG3 PRO 98 - HG3 LYS 61 far 0 90 0 - 5.8-10.0 HB3 GLN 62 - HG3 LYS 61 far 0 100 0 - 5.9-8.4 HB3 GLN 25 - HG2 LYS 61 far 0 74 0 - 9.2-18.4 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 99 99 - 100 HG2 LYS 61 + HG2 LYS 61 OK 98 98 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 1698 from cnoeabs.peaks (1.26, 1.26, 25.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 97 97 - 100 Peak 1699 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.65 A): 4 out of 7 assignments used, quality = 1.00: HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 92 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 7.6-13.9 HB3 LEU 64 - HG2 LYS 61 far 0 72 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (1.59, 1.26, 25.29 ppm; 3.65 A): 4 out of 7 assignments used, quality = 1.00: * HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 92 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 7.6-13.9 HB3 LEU 64 - HG2 LYS 61 far 0 72 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.37 A): 4 out of 10 assignments used, quality = 1.00: HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-3.7 3.8=100 * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 1.9-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 poor 19 97 20 - 2.6-14.1 HB2 HIS 14 - HG2 LYS 61 poor 19 94 20 - 3.6-12.9 HE3 LYS 93 - HG2 LYS 61 far 0 97 0 - 8.4-21.2 HE2 LYS 93 - HG2 LYS 61 far 0 88 0 - 9.0-21.5 HE3 LYS 93 - HG3 LYS 61 far 0 100 0 - 9.1-21.3 HE2 LYS 93 - HG3 LYS 61 far 0 92 0 - 9.3-21.5 Violated in 0 structures by 0.00 A. Peak 1702 from cnoeabs.peaks (2.94, 1.26, 25.29 ppm; 4.37 A): 4 out of 10 assignments used, quality = 1.00: * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 1.9-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 poor 19 97 20 - 2.6-14.1 HB2 HIS 14 - HG2 LYS 61 poor 19 94 20 - 3.6-12.9 HE3 LYS 93 - HG2 LYS 61 far 0 97 0 - 8.4-21.2 HE2 LYS 93 - HG2 LYS 61 far 0 88 0 - 9.0-21.5 HE3 LYS 93 - HG3 LYS 61 far 0 100 0 - 9.1-21.3 HE2 LYS 93 - HG3 LYS 61 far 0 92 0 - 9.3-21.5 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 61 + HD2 LYS 61 OK 100 100 100 100 1.9-5.2 6.2=52, 6567/3.0=43...(30) H LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-6.0 6.2=52, 6567/3.0=43...(30) H GLU 75 - HD3 LYS 85 far 0 51 0 - 7.7-11.8 H SER 103 - HD2 LYS 61 far 0 68 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1705 from cnoeabs.peaks (3.62, 1.59, 28.90 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.0-4.5 5.2=91, 1656/1.8=46...(38) HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 3.1-5.1 5.2=91, 1655/1.8=46...(38) HD3 PRO 12 - HD3 LYS 61 poor 10 63 45 34 3.4-10.8 8017/10598=5, ~1706=5...(12) HD3 PRO 12 - HD2 LYS 61 poor 7 63 35 34 3.7-11.8 2.3/1706=6, 8017/10598=5...(12) Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=93, 1.8/1707=35...(46) HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=93, 1.8/1718=35...(46) HB3 PRO 98 - HD3 LYS 61 far 15 99 15 - 4.4-10.0 HB3 PRO 98 - HD2 LYS 61 far 10 99 10 - 4.1-9.7 HB3 MET 11 - HD3 LYS 61 far 5 100 5 - 4.7-9.8 HB3 MET 11 - HD2 LYS 61 far 0 100 0 - 5.3-10.3 HB2 ARG 89 - HD3 LYS 85 far 0 36 0 - 7.4-11.6 HB3 GLU 75 - HD3 LYS 85 far 0 43 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.07, 1.59, 28.90 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.3-3.9 3.6=99 HB3 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.7-4.2 3.6=99 HB3 GLN 62 - HD3 LYS 61 poor 20 100 20 - 3.5-9.4 HB3 GLN 62 - HD2 LYS 61 far 10 100 10 - 3.4-8.3 HG2 PRO 98 - HD3 LYS 61 far 9 63 15 - 3.6-9.6 HG2 PRO 98 - HD2 LYS 61 far 6 63 10 - 4.1-8.8 HG3 PRO 98 - HD3 LYS 61 far 5 90 5 - 5.1-9.9 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 5.7-10.1 HB3 GLN 25 - HD3 LYS 61 far 0 78 0 - 7.8-20.7 HB3 GLN 25 - HD2 LYS 61 far 0 78 0 - 8.2-19.5 Violated in 0 structures by 0.00 A. Peak 1708 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.38 A): 4 out of 16 assignments used, quality = 1.00: HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD2 LYS 61 far 0 71 0 - 6.1-9.9 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 6.2-11.9 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 99 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 99 0 - 7.6-14.1 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 7.6-9.9 QB ALA 104 - HD2 LYS 61 far 0 90 0 - 7.7-11.9 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 8.2-12.1 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.75 A): 4 out of 17 assignments used, quality = 1.00: HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 87 - HD3 LYS 85 poor 15 33 45 - 2.8-7.4 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 6.1-11.4 QG2 THR 99 - HD2 LYS 61 far 0 100 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 100 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 6.2-11.9 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.6-11.5 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 7.6-14.1 QB ALA 104 - HD2 LYS 61 far 0 78 0 - 7.7-11.9 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 8.2-12.1 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Peak 1711 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 1712 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 12 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 * HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 10 97 10 - 1.7-11.6 HB2 HIS 14 - HD2 LYS 61 far 10 97 10 - 2.8-11.6 HE3 LYS 93 - HD3 LYS 61 far 0 100 0 - 7.0-20.3 HE2 LYS 93 - HD3 LYS 61 far 0 92 0 - 7.6-21.5 HE3 LYS 93 - HD2 LYS 61 far 0 100 0 - 8.4-20.2 HE2 LYS 93 - HD2 LYS 61 far 0 92 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 12 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 10 97 10 - 1.7-11.6 HB2 HIS 14 - HD2 LYS 61 far 10 97 10 - 2.8-11.6 HE3 LYS 93 - HD3 LYS 61 far 0 100 0 - 7.0-20.3 HE2 LYS 93 - HD3 LYS 61 far 0 92 0 - 7.6-21.5 HE3 LYS 93 - HD2 LYS 61 far 0 100 0 - 8.4-20.2 HE2 LYS 93 - HD2 LYS 61 far 0 92 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: H LYS 61 + HD2 LYS 61 OK 100 100 100 100 1.9-5.2 6.2=52, 6567/3.0=43...(30) * H LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-6.0 6.2=52, 6567/3.0=43...(30) H GLU 75 - HD3 LYS 85 far 0 51 0 - 7.7-11.8 H SER 103 - HD2 LYS 61 far 0 68 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (3.62, 1.59, 28.90 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.0-4.5 5.2=91, 1656/1.8=46...(38) * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 3.1-5.1 5.2=91, 1655/1.8=46...(38) HD3 PRO 12 - HD3 LYS 61 poor 10 63 45 34 3.4-10.8 8017/10598=5, ~1706=5...(12) HD3 PRO 12 - HD2 LYS 61 poor 7 63 35 34 3.7-11.8 2.3/1706=6, 8017/10598=5...(12) Violated in 0 structures by 0.00 A. Peak 1717 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=93, 1.8/1707=35...(46) * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=93, 1.8/1718=35...(46) HB3 PRO 98 - HD3 LYS 61 far 15 99 15 - 4.4-10.0 HB3 PRO 98 - HD2 LYS 61 far 10 99 10 - 4.1-9.7 HB3 MET 11 - HD3 LYS 61 far 5 100 5 - 4.7-9.8 HB3 MET 11 - HD2 LYS 61 far 0 100 0 - 5.3-10.3 HB2 ARG 89 - HD3 LYS 85 far 0 36 0 - 7.4-11.6 HB3 GLU 75 - HD3 LYS 85 far 0 43 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 1718 from cnoeabs.peaks (2.07, 1.59, 28.90 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.3-3.9 3.6=99 * HB3 LYS 61 + HD3 LYS 61 OK 99 100 100 99 2.7-4.2 3.6=99 HB3 GLN 62 - HD3 LYS 61 poor 20 100 20 - 3.5-9.4 HB3 GLN 62 - HD2 LYS 61 far 10 100 10 - 3.4-8.3 HG2 PRO 98 - HD3 LYS 61 far 9 63 15 - 3.6-9.6 HG2 PRO 98 - HD2 LYS 61 far 6 63 10 - 4.1-8.8 HG3 PRO 98 - HD3 LYS 61 far 5 90 5 - 5.1-9.9 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 5.7-10.1 HB3 GLN 25 - HD3 LYS 61 far 0 78 0 - 7.8-20.7 HB3 GLN 25 - HD2 LYS 61 far 0 78 0 - 8.2-19.5 Violated in 0 structures by 0.00 A. Peak 1719 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.38 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD2 LYS 61 far 0 71 0 - 6.1-9.9 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 6.2-11.9 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 99 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 99 0 - 7.6-14.1 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 7.6-9.9 QB ALA 104 - HD2 LYS 61 far 0 90 0 - 7.7-11.9 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 8.2-12.1 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1720 from cnoeabs.peaks (1.26, 1.59, 28.90 ppm; 3.75 A): 4 out of 17 assignments used, quality = 1.00: * HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 87 - HD3 LYS 85 poor 15 33 45 - 2.8-7.4 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 6.1-11.4 QG2 THR 99 - HD2 LYS 61 far 0 100 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 100 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 6.2-11.9 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.6-11.5 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 7.6-14.1 QB ALA 104 - HD2 LYS 61 far 0 78 0 - 7.7-11.9 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 8.2-12.1 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 1722 from cnoeabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 43 43 - 100 Peak 1723 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 12 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 10 97 10 - 1.7-11.6 HB2 HIS 14 - HD2 LYS 61 far 10 97 10 - 2.8-11.6 HE3 LYS 93 - HD3 LYS 61 far 0 100 0 - 7.0-20.3 HE2 LYS 93 - HD3 LYS 61 far 0 92 0 - 7.6-21.5 HE3 LYS 93 - HD2 LYS 61 far 0 100 0 - 8.4-20.2 HE2 LYS 93 - HD2 LYS 61 far 0 92 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (2.94, 1.59, 28.90 ppm; 3.38 A): 6 out of 12 assignments used, quality = 1.00: HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 85 + HD3 LYS 85 OK 55 55 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.2-3.0 2.9=100 HB2 HIS 14 - HD3 LYS 61 far 10 97 10 - 1.7-11.6 HB2 HIS 14 - HD2 LYS 61 far 10 97 10 - 2.8-11.6 HE3 LYS 93 - HD3 LYS 61 far 0 100 0 - 7.0-20.3 HE2 LYS 93 - HD3 LYS 61 far 0 92 0 - 7.6-21.5 HE3 LYS 93 - HD2 LYS 61 far 0 100 0 - 8.4-20.2 HE2 LYS 93 - HD2 LYS 61 far 0 92 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 1728 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.01 A): 2 out of 25 assignments used, quality = 1.00: HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=58, 1.8/1740=35...(39) * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=58, 1.8/1729=35...(39) HB3 PRO 98 - HE2 LYS 61 poor 20 99 20 - 4.1-11.6 HB3 PRO 98 - HE3 LYS 61 poor 20 99 20 - 4.1-10.5 HB3 PRO 98 - HE2 LYS 93 poor 19 75 25 - 3.4-16.8 HB3 MET 11 - HE3 LYS 61 far 10 100 10 - 4.6-10.7 HB3 MET 11 - HE2 LYS 61 far 5 100 5 - 5.2-9.0 HB3 MET 11 - HE2 LYS 93 far 4 76 5 - 5.3-24.9 HB2 ARG 89 - HE3 LYS 93 far 4 70 5 - 5.4-12.9 HB3 PRO 98 - HE3 LYS 93 lone 0 98 25 1 2.9-15.4 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 5.5-13.3 HB2 ARG 89 - HE2 LYS 85 far 0 52 0 - 6.3-12.3 HB3 MET 11 - HE3 LYS 93 far 0 98 0 - 6.6-24.3 HB3 GLU 75 - HE3 LYS 93 far 0 82 0 - 7.0-16.4 HB3 PRO 52 - HE2 LYS 48 far 0 54 0 - 7.1-11.3 HB3 PRO 52 - HE3 LYS 48 far 0 66 0 - 7.4-10.7 HG2 PRO 52 - HE2 LYS 48 far 0 56 0 - 7.4-11.3 HB3 GLU 75 - HE2 LYS 93 far 0 59 0 - 7.5-16.6 HG2 PRO 52 - HE3 LYS 48 far 0 68 0 - 7.8-11.3 HB2 ARG 89 - HE3 LYS 85 far 0 64 0 - 8.0-12.9 HB3 GLU 75 - HE2 LYS 85 far 0 62 0 - 8.2-14.1 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 8.7-15.2 HB3 GLU 122 - HE3 LYS 48 far 0 73 0 - 8.8-13.8 HB2 LYS 61 - HE2 LYS 93 far 0 77 0 - 9.8-20.3 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 9.8-15.4 Violated in 2 structures by 0.02 A. Peak 1729 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 29 assignments used, quality = 1.00: * HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=87, 1.8/1728=45...(37) HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=87, 1.8/1728=45...(37) HB3 GLN 62 - HE3 LYS 61 poor 20 100 20 - 4.4-9.9 HB3 GLN 62 - HE3 LYS 93 poor 20 98 20 - 5.5-15.4 HB3 GLN 62 - HE2 LYS 61 far 15 100 15 - 4.1-10.5 HG2 PRO 98 - HE3 LYS 93 far 9 60 15 - 5.4-14.8 HG3 PRO 98 - HE3 LYS 93 far 9 87 10 - 5.1-15.5 HD2 ARG 49 - HE2 LYS 48 far 7 73 10 - 5.3-10.5 HG2 PRO 98 - HE3 LYS 61 far 6 63 10 - 5.5-10.3 HG2 PRO 98 - HE2 LYS 93 far 4 41 10 - 5.4-16.2 HG3 PRO 98 - HE2 LYS 93 far 3 64 5 - 5.4-17.0 HG2 PRO 98 - HE2 LYS 61 far 3 63 5 - 5.9-10.7 HG3 PRO 98 - HE3 LYS 61 lone 3 90 25 13 5.5-11.6 6566/7.2=6, 8275/8335=2...(6) HB2 PRO 52 - HE2 LYS 48 far 3 56 5 - 5.8-9.7 HG3 PRO 98 - HE2 LYS 61 lone 3 90 25 11 5.0-12.1 6566/7.2=6, 10143/3.0=2...(5) HB3 GLN 62 - HE2 LYS 93 far 0 76 0 - 6.2-15.0 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 6.2-9.4 HD2 ARG 49 - HE3 LYS 48 far 0 86 0 - 6.3-10.2 HG2 PRO 118 - HE2 LYS 48 far 0 65 0 - 7.0-15.4 HB3 GLN 25 - HE3 LYS 93 far 0 75 0 - 7.9-20.4 HG2 PRO 118 - HE3 LYS 48 far 0 78 0 - 8.0-14.8 HB3 GLN 25 - HE2 LYS 61 far 0 78 0 - 8.3-19.9 HB VAL 53 - HE3 LYS 48 far 0 57 0 - 8.7-14.3 HB3 GLN 25 - HE2 LYS 93 far 0 53 0 - 8.9-20.4 HB2 LEU 26 - HE3 LYS 93 far 0 99 0 - 8.9-18.4 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 9.3-14.9 HB VAL 53 - HE2 LYS 48 far 0 46 0 - 9.4-15.5 HB3 GLN 25 - HE3 LYS 61 far 0 78 0 - 9.6-19.3 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.25 A): 4 out of 28 assignments used, quality = 1.00: HG2 LYS 61 + HE3 LYS 61 OK 96 100 100 96 1.9-4.2 3.8=61, 3.0/1739=20...(24) * HG2 LYS 61 + HE2 LYS 61 OK 96 100 100 96 2.2-4.2 3.8=61, 3.0/1739=20...(23) HG3 LYS 61 + HE3 LYS 61 OK 95 99 100 96 2.0-3.7 3.8=61, 3.0/1739=20...(23) HG3 LYS 61 + HE2 LYS 61 OK 95 99 100 96 2.3-4.2 3.8=61, 3.0/1739=20...(23) QG2 THR 99 - HE3 LYS 93 poor 20 98 20 - 3.5-11.3 QG2 THR 99 - HE2 LYS 93 poor 18 75 35 68 3.8-11.5 10116=27, 9154/3.0=21...(6) QB ALA 104 - HE3 LYS 93 far 4 87 5 - 3.8-11.4 QB ALA 104 - HE2 LYS 93 far 3 64 5 - 4.5-12.3 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 5.7-12.0 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 5.8-13.9 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 6.1-12.2 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 7.2-14.3 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 7.5-11.0 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 8.0-10.6 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 8.4-12.0 QB ALA 104 - HE3 LYS 61 far 0 90 0 - 8.4-13.1 HG2 LYS 61 - HE3 LYS 93 far 0 99 0 - 8.4-21.2 HB3 LEU 97 - HE3 LYS 61 far 0 99 0 - 8.4-15.0 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 8.6-13.7 HG2 LYS 61 - HE2 LYS 93 far 0 77 0 - 9.0-21.5 HG3 LYS 61 - HE3 LYS 93 far 0 98 0 - 9.1-21.3 HB3 LEU 97 - HE2 LYS 61 far 0 99 0 - 9.2-15.0 HG3 LYS 61 - HE2 LYS 93 far 0 75 0 - 9.3-21.5 QG2 THR 102 - HE3 LYS 93 far 0 99 0 - 9.4-18.3 QG2 THR 102 - HE2 LYS 93 far 0 77 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 1731 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.79 A): 6 out of 34 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-3.7 3.8=97, 3.0/1739=27...(24) * HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.3-4.2 3.8=97, 3.0/1739=27...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 1.9-4.2 3.8=97, 3.0/1739=27...(24) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-4.2 3.8=97, 3.0/1739=27...(24) QG2 THR 99 + HE2 LYS 93 OK 23 77 35 87 3.8-11.5 10116=42, 9154/3.0=28...(10) QG2 THR 99 + HE3 LYS 93 OK 21 99 25 86 3.5-11.3 10116/1.8=36, 10116=32...(9) HB3 LEU 87 - HE3 LYS 85 poor 12 59 20 - 3.7-8.2 HB3 LEU 87 - HE2 LYS 85 far 7 48 15 - 2.8-7.4 QB ALA 104 - HE3 LYS 93 far 4 75 5 - 3.8-11.4 HG12 ILE 101 - HE2 LYS 61 far 3 63 5 - 5.0-13.4 HG12 ILE 101 - HE3 LYS 93 far 3 60 5 - 5.2-18.1 QB ALA 104 - HE2 LYS 93 far 3 53 5 - 4.5-12.3 HG12 ILE 101 - HE2 LYS 93 far 2 41 5 - 5.1-19.1 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 5.7-12.0 QG2 THR 99 - HE2 LYS 61 far 0 100 0 - 5.8-13.9 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 6.1-12.2 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 6.4-12.5 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 100 0 - 7.2-14.3 HB3 LEU 87 - HE3 LYS 93 far 0 65 0 - 7.5-14.7 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 8.4-12.0 QB ALA 104 - HE3 LYS 61 far 0 78 0 - 8.4-13.1 HG2 LYS 61 - HE3 LYS 93 far 0 98 0 - 8.4-21.2 HB3 LEU 97 - HE3 LYS 61 far 0 100 0 - 8.4-15.0 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 8.6-13.7 HG2 LYS 61 - HE2 LYS 93 far 0 75 0 - 9.0-21.5 HG3 LYS 61 - HE3 LYS 93 far 0 99 0 - 9.1-21.3 HB3 LEU 87 - HE2 LYS 93 far 0 45 0 - 9.2-14.9 HB3 LEU 97 - HE2 LYS 61 far 0 100 0 - 9.2-15.0 HG3 LYS 61 - HE2 LYS 93 far 0 77 0 - 9.3-21.5 QG2 THR 102 - HE3 LYS 93 far 0 96 0 - 9.4-18.3 QG2 THR 102 - HE2 LYS 93 far 0 73 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 35 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 * HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 82 83 100 98 2.1-4.2 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.0-3.8 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HB2 LEU 87 - HE3 LYS 85 poor 17 69 25 - 2.3-7.5 HB2 LEU 87 - HE2 LYS 85 poor 11 56 20 - 1.9-7.0 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 91 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 73 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 99 0 - 7.0-20.3 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.6-14.1 HD3 LYS 61 - HE2 LYS 93 far 0 77 0 - 7.6-21.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.0-14.4 HB3 LEU 64 - HE2 LYS 93 far 0 51 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 99 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 67 0 - 8.4-13.4 HG2 ARG 145 - HE3 LYS 85 far 0 62 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 77 0 - 8.8-20.6 HB3 LEU 64 - HE2 LYS 61 far 0 76 0 - 9.1-14.9 HB2 LEU 87 - HE3 LYS 93 far 0 75 0 - 9.3-16.2 HG3 ARG 145 - HE2 LYS 85 far 0 46 0 - 9.3-29.7 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 9.4-14.1 HG3 ARG 145 - HE3 LYS 85 far 0 57 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 50 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 9.7-15.7 HG3 ARG 144 - HE3 LYS 85 far 0 66 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1733 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 35 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 82 83 100 98 2.1-4.2 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.0-3.8 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HB2 LEU 87 - HE3 LYS 85 poor 17 69 25 - 2.3-7.5 HB2 LEU 87 - HE2 LYS 85 poor 11 56 20 - 1.9-7.0 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 91 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 73 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 99 0 - 7.0-20.3 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.6-14.1 HD3 LYS 61 - HE2 LYS 93 far 0 77 0 - 7.6-21.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.0-14.4 HB3 LEU 64 - HE2 LYS 93 far 0 51 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 99 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 67 0 - 8.4-13.4 HG2 ARG 145 - HE3 LYS 85 far 0 62 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 77 0 - 8.8-20.6 HB3 LEU 64 - HE2 LYS 61 far 0 76 0 - 9.1-14.9 HB2 LEU 87 - HE3 LYS 93 far 0 75 0 - 9.3-16.2 HG3 ARG 145 - HE2 LYS 85 far 0 46 0 - 9.3-29.7 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 9.4-14.1 HG3 ARG 145 - HE3 LYS 85 far 0 57 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 50 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 9.7-15.7 HG3 ARG 144 - HE3 LYS 85 far 0 66 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Peak 1735 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 1739 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.01 A): 2 out of 25 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=58, 1.8/1740=35...(39) HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=58, 1.8/1729=35...(39) HB3 PRO 98 - HE2 LYS 61 poor 20 99 20 - 4.1-11.6 HB3 PRO 98 - HE3 LYS 61 poor 20 99 20 - 4.1-10.5 HB3 PRO 98 - HE2 LYS 93 poor 19 75 25 - 3.4-16.8 HB3 MET 11 - HE3 LYS 61 far 10 100 10 - 4.6-10.7 HB3 MET 11 - HE2 LYS 61 far 5 100 5 - 5.2-9.0 HB3 MET 11 - HE2 LYS 93 far 4 76 5 - 5.3-24.9 HB2 ARG 89 - HE3 LYS 93 far 4 70 5 - 5.4-12.9 HB3 PRO 98 - HE3 LYS 93 lone 0 98 25 1 2.9-15.4 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 5.5-13.3 HB2 ARG 89 - HE2 LYS 85 far 0 52 0 - 6.3-12.3 HB3 MET 11 - HE3 LYS 93 far 0 98 0 - 6.6-24.3 HB3 GLU 75 - HE3 LYS 93 far 0 82 0 - 7.0-16.4 HB3 PRO 52 - HE2 LYS 48 far 0 54 0 - 7.1-11.3 HB3 PRO 52 - HE3 LYS 48 far 0 66 0 - 7.4-10.7 HG2 PRO 52 - HE2 LYS 48 far 0 56 0 - 7.4-11.3 HB3 GLU 75 - HE2 LYS 93 far 0 59 0 - 7.5-16.6 HG2 PRO 52 - HE3 LYS 48 far 0 68 0 - 7.8-11.3 HB2 ARG 89 - HE3 LYS 85 far 0 64 0 - 8.0-12.9 HB3 GLU 75 - HE2 LYS 85 far 0 62 0 - 8.2-14.1 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 8.7-15.2 HB3 GLU 122 - HE3 LYS 48 far 0 73 0 - 8.8-13.8 HB2 LYS 61 - HE2 LYS 93 far 0 77 0 - 9.8-20.3 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 9.8-15.4 Violated in 2 structures by 0.02 A. Peak 1740 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 29 assignments used, quality = 1.00: HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=87, 1.8/1728=45...(37) * HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=87, 1.8/1728=45...(37) HB3 GLN 62 - HE3 LYS 61 poor 20 100 20 - 4.4-9.9 HB3 GLN 62 - HE3 LYS 93 poor 20 98 20 - 5.5-15.4 HB3 GLN 62 - HE2 LYS 61 far 15 100 15 - 4.1-10.5 HG2 PRO 98 - HE3 LYS 93 far 9 60 15 - 5.4-14.8 HG3 PRO 98 - HE3 LYS 93 far 9 87 10 - 5.1-15.5 HD2 ARG 49 - HE2 LYS 48 far 7 73 10 - 5.3-10.5 HG2 PRO 98 - HE3 LYS 61 far 6 63 10 - 5.5-10.3 HG2 PRO 98 - HE2 LYS 93 far 4 41 10 - 5.4-16.2 HG3 PRO 98 - HE2 LYS 93 far 3 64 5 - 5.4-17.0 HG2 PRO 98 - HE2 LYS 61 far 3 63 5 - 5.9-10.7 HG3 PRO 98 - HE3 LYS 61 lone 3 90 25 13 5.5-11.6 6566/7.2=6, 8275/8335=2...(6) HB2 PRO 52 - HE2 LYS 48 far 3 56 5 - 5.8-9.7 HG3 PRO 98 - HE2 LYS 61 lone 3 90 25 11 5.0-12.1 6566/7.2=6, 10143/3.0=2...(5) HB3 GLN 62 - HE2 LYS 93 far 0 76 0 - 6.2-15.0 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 6.2-9.4 HD2 ARG 49 - HE3 LYS 48 far 0 86 0 - 6.3-10.2 HG2 PRO 118 - HE2 LYS 48 far 0 65 0 - 7.0-15.4 HB3 GLN 25 - HE3 LYS 93 far 0 75 0 - 7.9-20.4 HG2 PRO 118 - HE3 LYS 48 far 0 78 0 - 8.0-14.8 HB3 GLN 25 - HE2 LYS 61 far 0 78 0 - 8.3-19.9 HB VAL 53 - HE3 LYS 48 far 0 57 0 - 8.7-14.3 HB3 GLN 25 - HE2 LYS 93 far 0 53 0 - 8.9-20.4 HB2 LEU 26 - HE3 LYS 93 far 0 99 0 - 8.9-18.4 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 9.3-14.9 HB VAL 53 - HE2 LYS 48 far 0 46 0 - 9.4-15.5 HB3 GLN 25 - HE3 LYS 61 far 0 78 0 - 9.6-19.3 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.25 A): 4 out of 28 assignments used, quality = 1.00: * HG2 LYS 61 + HE3 LYS 61 OK 96 100 100 96 1.9-4.2 3.8=61, 3.0/1739=20...(24) HG2 LYS 61 + HE2 LYS 61 OK 96 100 100 96 2.2-4.2 3.8=61, 3.0/1739=20...(23) HG3 LYS 61 + HE3 LYS 61 OK 95 99 100 96 2.0-3.7 3.8=61, 3.0/1739=20...(23) HG3 LYS 61 + HE2 LYS 61 OK 95 99 100 96 2.3-4.2 3.8=61, 3.0/1739=20...(23) QG2 THR 99 - HE3 LYS 93 poor 20 98 20 - 3.5-11.3 QG2 THR 99 - HE2 LYS 93 poor 18 75 35 68 3.8-11.5 10116=27, 9154/3.0=21...(6) QB ALA 104 - HE3 LYS 93 far 4 87 5 - 3.8-11.4 QB ALA 104 - HE2 LYS 93 far 3 64 5 - 4.5-12.3 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 5.7-12.0 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 5.8-13.9 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 6.1-12.2 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 7.2-14.3 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 7.5-11.0 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 8.0-10.6 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 8.4-12.0 QB ALA 104 - HE3 LYS 61 far 0 90 0 - 8.4-13.1 HG2 LYS 61 - HE3 LYS 93 far 0 99 0 - 8.4-21.2 HB3 LEU 97 - HE3 LYS 61 far 0 99 0 - 8.4-15.0 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 8.6-13.7 HG2 LYS 61 - HE2 LYS 93 far 0 77 0 - 9.0-21.5 HG3 LYS 61 - HE3 LYS 93 far 0 98 0 - 9.1-21.3 HB3 LEU 97 - HE2 LYS 61 far 0 99 0 - 9.2-15.0 HG3 LYS 61 - HE2 LYS 93 far 0 75 0 - 9.3-21.5 QG2 THR 102 - HE3 LYS 93 far 0 99 0 - 9.4-18.3 QG2 THR 102 - HE2 LYS 93 far 0 77 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 1742 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.79 A): 6 out of 34 assignments used, quality = 1.00: * HG3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-3.7 3.8=97, 3.0/1739=27...(24) HG3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.3-4.2 3.8=97, 3.0/1739=27...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 1.9-4.2 3.8=97, 3.0/1739=27...(24) HG2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-4.2 3.8=97, 3.0/1739=27...(24) QG2 THR 99 + HE2 LYS 93 OK 23 77 35 87 3.8-11.5 10116=42, 9154/3.0=28...(10) QG2 THR 99 + HE3 LYS 93 OK 21 99 25 86 3.5-11.3 10116/1.8=36, 10116=32...(9) HB3 LEU 87 - HE3 LYS 85 poor 12 59 20 - 3.7-8.2 HB3 LEU 87 - HE2 LYS 85 far 7 48 15 - 2.8-7.4 QB ALA 104 - HE3 LYS 93 far 4 75 5 - 3.8-11.4 HG12 ILE 101 - HE2 LYS 61 far 3 63 5 - 5.0-13.4 HG12 ILE 101 - HE3 LYS 93 far 3 60 5 - 5.2-18.1 QB ALA 104 - HE2 LYS 93 far 3 53 5 - 4.5-12.3 HG12 ILE 101 - HE2 LYS 93 far 2 41 5 - 5.1-19.1 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 5.7-12.0 QG2 THR 99 - HE2 LYS 61 far 0 100 0 - 5.8-13.9 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 6.1-12.2 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 6.4-12.5 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 100 0 - 7.2-14.3 HB3 LEU 87 - HE3 LYS 93 far 0 65 0 - 7.5-14.7 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 8.4-12.0 QB ALA 104 - HE3 LYS 61 far 0 78 0 - 8.4-13.1 HG2 LYS 61 - HE3 LYS 93 far 0 98 0 - 8.4-21.2 HB3 LEU 97 - HE3 LYS 61 far 0 100 0 - 8.4-15.0 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 8.6-13.7 HG2 LYS 61 - HE2 LYS 93 far 0 75 0 - 9.0-21.5 HG3 LYS 61 - HE3 LYS 93 far 0 99 0 - 9.1-21.3 HB3 LEU 87 - HE2 LYS 93 far 0 45 0 - 9.2-14.9 HB3 LEU 97 - HE2 LYS 61 far 0 100 0 - 9.2-15.0 HG3 LYS 61 - HE2 LYS 93 far 0 77 0 - 9.3-21.5 QG2 THR 102 - HE3 LYS 93 far 0 96 0 - 9.4-18.3 QG2 THR 102 - HE2 LYS 93 far 0 73 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 35 assignments used, quality = 1.00: * HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 82 83 100 98 2.1-4.2 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.0-3.8 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HB2 LEU 87 - HE3 LYS 85 poor 17 69 25 - 2.3-7.5 HB2 LEU 87 - HE2 LYS 85 poor 11 56 20 - 1.9-7.0 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 91 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 73 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 99 0 - 7.0-20.3 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.6-14.1 HD3 LYS 61 - HE2 LYS 93 far 0 77 0 - 7.6-21.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.0-14.4 HB3 LEU 64 - HE2 LYS 93 far 0 51 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 99 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 67 0 - 8.4-13.4 HG2 ARG 145 - HE3 LYS 85 far 0 62 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 77 0 - 8.8-20.6 HB3 LEU 64 - HE2 LYS 61 far 0 76 0 - 9.1-14.9 HB2 LEU 87 - HE3 LYS 93 far 0 75 0 - 9.3-16.2 HG3 ARG 145 - HE2 LYS 85 far 0 46 0 - 9.3-29.7 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 9.4-14.1 HG3 ARG 145 - HE3 LYS 85 far 0 57 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 50 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 9.7-15.7 HG3 ARG 144 - HE3 LYS 85 far 0 66 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (1.59, 2.94, 41.80 ppm; 3.08 A): 10 out of 35 assignments used, quality = 1.00: HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 82 83 100 98 2.1-4.2 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE3 LYS 85 OK 75 75 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 69 70 100 98 2.0-3.8 3.6=64, 1191/1.8=27...(44) HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.2-3.0 2.9=100 HB2 LEU 87 - HE3 LYS 85 poor 17 69 25 - 2.3-7.5 HB2 LEU 87 - HE2 LYS 85 poor 11 56 20 - 1.9-7.0 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 91 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 73 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 99 0 - 7.0-20.3 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.6-14.1 HD3 LYS 61 - HE2 LYS 93 far 0 77 0 - 7.6-21.5 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.0-14.4 HB3 LEU 64 - HE2 LYS 93 far 0 51 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 99 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 67 0 - 8.4-13.4 HG2 ARG 145 - HE3 LYS 85 far 0 62 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 77 0 - 8.8-20.6 HB3 LEU 64 - HE2 LYS 61 far 0 76 0 - 9.1-14.9 HB2 LEU 87 - HE3 LYS 93 far 0 75 0 - 9.3-16.2 HG3 ARG 145 - HE2 LYS 85 far 0 46 0 - 9.3-29.7 HB3 LEU 64 - HE3 LYS 61 far 0 76 0 - 9.4-14.1 HG3 ARG 145 - HE3 LYS 85 far 0 57 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 50 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 9.7-15.7 HG3 ARG 144 - HE3 LYS 85 far 0 66 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 1746 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 90 90 - 100 HE3 LYS 48 + HE3 LYS 48 OK 79 79 - 100 HE2 LYS 85 + HE2 LYS 85 OK 70 70 - 100 HE2 LYS 93 + HE2 LYS 93 OK 65 65 - 100 HE2 LYS 48 + HE2 LYS 48 OK 60 60 - 100 Peak 1748 from cnoeabs.peaks (7.73, 4.66, 53.28 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 62 + HA GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 H SER 100 - HA MET 11 far 4 75 5 - 4.6-22.1 H GLN 62 - HA MET 11 far 0 76 0 - 7.3-14.0 H SER 100 - HA GLN 62 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (4.66, 4.66, 53.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HA GLN 62 OK 100 100 - 100 HA MET 11 + HA MET 11 OK 75 75 - 100 Peak 1750 from cnoeabs.peaks (1.93, 4.66, 53.28 ppm; 3.49 A): 3 out of 18 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 12 + HA MET 11 OK 75 76 100 100 4.3-4.8 8019=77, 2.3/50=74...(18) HG3 PRO 12 + HA MET 11 OK 75 75 100 100 4.3-4.7 2.3/50=74, 2.3/48=73...(18) HG2 PRO 12 - HA GLN 62 far 10 100 10 - 2.3-11.9 HG3 PRO 12 - HA GLN 62 far 10 100 10 - 3.9-13.5 HB2 LYS 24 - HA GLN 62 poor 8 68 30 37 3.7-13.0 11371=18, ~11373=8...(6) HB ILE 101 - HA MET 11 far 7 46 15 - 3.5-21.1 HB2 MET 59 - HA GLN 62 far 5 99 5 - 4.5-7.8 HB3 PRO 98 - HA MET 11 far 5 46 10 - 3.9-19.1 HB2 GLN 62 - HA MET 11 far 4 76 5 - 4.5-15.8 HB3 PRO 98 - HA GLN 62 far 0 71 0 - 5.4-9.4 HB2 LYS 24 - HA MET 11 far 0 44 0 - 5.9-26.5 HB2 MET 59 - HA MET 11 far 0 73 0 - 6.2-16.2 HB ILE 56 - HA MET 11 far 0 38 0 - 6.5-19.3 HB3 GLN 111 - HA MET 11 far 0 40 0 - 7.6-21.7 HB ILE 56 - HA GLN 62 far 0 60 0 - 7.7-9.3 HB3 ARG 89 - HA MET 11 far 0 44 0 - 9.1-26.5 HB ILE 101 - HA GLN 62 far 0 71 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 1751 from cnoeabs.peaks (2.07, 4.66, 53.28 ppm; 3.52 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 61 + HA GLN 62 OK 29 100 70 41 4.5-5.7 6578/2.9=14, ~10528=9...(10) HG3 PRO 98 - HA MET 11 far 7 69 10 - 2.8-19.3 HG2 PRO 98 - HA MET 11 far 5 50 10 - 4.2-18.5 HB3 GLN 25 - HA GLN 62 far 3 65 5 - 4.7-13.4 HG3 PRO 98 - HA GLN 62 far 0 97 0 - 5.1-9.0 HG2 PRO 98 - HA GLN 62 far 0 76 0 - 5.3-10.1 HB3 GLN 62 - HA MET 11 far 0 76 0 - 5.8-16.6 HB3 LYS 61 - HA MET 11 far 0 74 0 - 6.6-14.2 HB2 LEU 26 - HA GLN 62 far 0 100 0 - 7.6-14.3 HB3 GLN 25 - HA MET 11 far 0 42 0 - 8.3-23.5 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (2.29, 4.66, 53.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HG3 GLN 62 - HA MET 11 far 4 75 5 - 5.2-15.2 HG2 GLN 62 - HA MET 11 far 0 76 0 - 6.7-14.0 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (2.29, 4.66, 53.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HG3 GLN 62 - HA MET 11 far 4 76 5 - 5.2-15.2 HG2 GLN 62 - HA MET 11 far 0 75 0 - 6.7-14.0 Violated in 0 structures by 0.00 A. Peak 1756 from cnoeabs.peaks (7.73, 1.93, 32.69 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.3-3.9 4.0=100 H SER 100 - HB2 GLN 62 far 0 100 0 - 7.2-12.0 Violated in 0 structures by 0.00 A. Peak 1757 from cnoeabs.peaks (4.66, 1.93, 32.69 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 11 - HB2 GLN 62 far 5 100 5 - 4.5-15.8 Violated in 0 structures by 0.00 A. Peak 1758 from cnoeabs.peaks (1.93, 1.93, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 62 + HB2 GLN 62 OK 100 100 - 100 Peak 1759 from cnoeabs.peaks (2.07, 1.93, 32.69 ppm; 2.70 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 - HB2 GLN 62 far 11 76 15 - 3.8-10.3 HB3 LYS 61 - HB2 GLN 62 far 5 100 5 - 4.1-6.8 HG3 PRO 98 - HB2 GLN 62 far 5 97 5 - 2.4-9.3 HB3 GLN 25 - HB2 GLN 62 far 0 65 0 - 4.2-13.1 HB2 LEU 26 - HB2 GLN 62 far 0 100 0 - 8.5-15.3 Violated in 0 structures by 0.00 A. Peak 1760 from cnoeabs.peaks (2.29, 1.93, 32.69 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (2.29, 1.93, 32.69 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (7.73, 2.07, 32.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.6-3.9 4.0=100 H SER 100 - HB3 GLN 62 far 0 100 0 - 7.1-12.1 Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (4.66, 2.07, 32.69 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 11 - HB3 GLN 62 far 0 100 0 - 5.8-16.6 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (1.93, 2.07, 32.69 ppm; 2.72 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 24 - HB3 GLN 62 poor 17 68 25 - 1.5-12.4 HB2 MET 59 - HB3 GLN 62 far 15 99 15 - 2.2-8.0 HG3 PRO 12 - HB3 GLN 62 far 10 100 10 - 2.5-15.3 HG2 PRO 12 - HB3 GLN 62 far 10 100 10 - 3.2-13.6 HB3 PRO 98 - HB3 GLN 62 far 7 71 10 - 3.3-8.9 HB ILE 101 - HB3 GLN 62 far 0 71 0 - 7.2-13.2 HB ILE 56 - HB3 GLN 62 far 0 60 0 - 8.1-10.7 HB3 LEU 69 - HB3 GLN 62 far 0 81 0 - 9.0-14.3 QE MET 68 - HB3 GLN 62 far 0 85 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (2.07, 2.07, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 62 + HB3 GLN 62 OK 100 100 - 100 Peak 1768 from cnoeabs.peaks (2.29, 2.07, 32.69 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1769 from cnoeabs.peaks (2.29, 2.07, 32.69 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (7.73, 2.29, 33.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 62 + HG2 GLN 62 OK 100 100 100 100 1.7-4.8 4.9=100 H GLN 62 + HG3 GLN 62 OK 100 100 100 100 1.9-4.8 4.9=100 H SER 100 - HG3 GLN 62 far 5 100 5 - 5.6-12.4 H SER 100 - HG2 GLN 62 far 0 100 0 - 6.5-12.4 H LEU 132 - HB3 MET 113 far 0 57 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (4.66, 2.29, 33.54 ppm; 4.47 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HG1 THR 110 - HB3 MET 113 poor 19 43 50 86 5.2-6.9 ~9291=46, ~9284=38...(8) HA MET 11 - HG3 GLN 62 far 5 100 5 - 5.2-15.2 HA GLN 111 - HB3 MET 113 far 2 43 5 - 5.8-7.9 HA MET 11 - HG2 GLN 62 far 0 100 0 - 6.7-14.0 HA ASN 139 - HB3 MET 113 far 0 51 0 - 8.5-13.7 HA ASP 32 - HG2 GLN 62 far 0 85 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 5 out of 27 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 + HG2 GLN 62 OK 36 99 65 55 4.0-7.6 4.8/9852=12...(12) HB2 MET 59 + HG3 GLN 62 OK 34 98 60 58 3.2-8.0 4.8/9852=13, 6586/4.9=11...(14) HB3 LEU 132 + HB3 MET 113 OK 22 57 40 96 4.3-8.7 ~10301=28, ~9325=19...(25) HB3 PRO 98 - HG3 GLN 62 poor 18 70 50 51 2.2-9.6 8326/9852=6, 2.3/1783=5...(26) HB2 LYS 24 - HG3 GLN 62 poor 17 67 25 - 3.0-13.7 HB3 PRO 98 - HG2 GLN 62 poor 16 71 45 51 3.0-8.3 8326/9852=6, 6577/4.9=5...(26) HB2 LYS 24 - HG2 GLN 62 poor 14 68 20 - 2.3-13.7 HB ILE 136 - HB3 MET 113 poor 12 48 25 - 4.2-6.4 HG2 PRO 12 - HG2 GLN 62 lone 6 100 35 16 3.5-11.3 94=2, 94/1.8=2...(8) HG2 PRO 12 - HG3 GLN 62 lone 5 100 25 17 2.3-12.7 94/1.8=3, 94=2...(8) HG3 PRO 12 - HG3 GLN 62 lone 4 100 25 17 3.1-14.4 102/1.8=2, 102=2...(7) HG3 PRO 12 - HG2 GLN 62 lone 4 100 25 16 4.0-13.0 102/1.8=2, 102=2...(7) HG13 ILE 83 - HB3 MET 113 far 0 50 0 - 5.4-9.2 HB ILE 101 - HG3 GLN 62 far 0 70 0 - 5.9-13.9 HB ILE 101 - HG2 GLN 62 far 0 71 0 - 6.2-12.5 HB2 PRO 118 - HB3 MET 113 far 0 56 0 - 6.5-10.5 HB3 GLN 111 - HB3 MET 113 far 0 29 0 - 7.6-9.2 HB ILE 56 - HG2 GLN 62 far 0 60 0 - 7.6-12.0 HB3 LEU 69 - HB3 MET 113 far 0 39 0 - 7.6-11.5 HB ILE 56 - HG3 GLN 62 far 0 59 0 - 8.0-11.9 HB2 ARG 140 - HB3 MET 113 far 0 57 0 - 8.1-11.5 HB3 LEU 69 - HG3 GLN 62 far 0 80 0 - 9.1-14.8 HB3 LEU 69 - HG2 GLN 62 far 0 81 0 - 9.2-15.4 QE MET 68 - HG2 GLN 62 far 0 85 0 - 9.7-14.9 QE MET 68 - HG3 GLN 62 far 0 84 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 1775 from cnoeabs.peaks (2.07, 2.29, 33.54 ppm; 3.61 A): 4 out of 18 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 98 + HG3 GLN 62 OK 23 96 50 49 1.7-9.3 8327/9852=6, 6587/4.9=5...(22) HB3 LYS 61 + HG2 GLN 62 OK 23 100 50 46 3.0-7.6 4.6/6588=13, 1751/3.9=10...(12) HG3 PRO 98 - HG2 GLN 62 poor 19 97 40 48 2.7-8.1 8327/9852=6, 6587/4.9=5...(22) HG2 PRO 98 - HG3 GLN 62 poor 14 75 40 46 1.7-10.0 8327/9852=6, ~3244=4...(21) HG2 PRO 98 - HG2 GLN 62 poor 12 76 35 45 2.9-8.6 8327/9852=6, ~3244=4...(21) HB3 LYS 61 - HG3 GLN 62 far 10 99 10 - 4.4-7.4 HB3 GLN 25 - HG3 GLN 62 far 6 64 10 - 3.3-13.1 HB3 GLN 25 - HG2 GLN 62 far 3 65 5 - 3.9-12.7 HB2 LEU 26 - HG3 GLN 62 far 0 99 0 - 5.9-14.7 HD2 ARG 49 - HB3 MET 113 far 0 57 0 - 6.0-11.7 HG2 PRO 118 - HB3 MET 113 far 0 43 0 - 6.4-9.8 HB2 LEU 26 - HG2 GLN 62 far 0 100 0 - 6.7-15.7 HB2 PRO 129 - HB3 MET 113 far 0 54 0 - 7.2-11.5 HB2 GLU 131 - HB3 MET 113 far 0 43 0 - 8.6-13.9 HB VAL 53 - HB3 MET 113 far 0 27 0 - 9.4-13.6 HG2 GLU 122 - HB3 MET 113 far 0 53 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 45 45 - 100 Peak 1777 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 41 41 - 100 Reference assignment not found: HG3 GLN 62 - HG2 GLN 62 Peak 1778 from cnoeabs.peaks (6.86, 2.29, 33.54 ppm; 5.30 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-4.1 3.5=100 HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.4-4.1 3.5=100 HZ PHE 23 - HG2 GLN 62 far 8 76 10 - 5.7-22.9 HZ PHE 23 - HG3 GLN 62 far 4 75 5 - 6.6-23.3 HE21 GLN 111 - HB3 MET 113 far 1 29 5 - 5.3-11.7 Violated in 0 structures by 0.00 A. Peak 1779 from cnoeabs.peaks (7.47, 2.29, 33.54 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.1-3.6 3.5=100 HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.1-4.0 3.5=100 HE22 GLN 25 - HG3 GLN 62 poor 17 67 25 - 1.7-11.5 HE22 GLN 25 - HG2 GLN 62 lone 4 68 30 18 3.1-11.9 ~11516=7, 10935/8344=4...(5) HE ARG 49 - HB3 MET 113 far 0 41 0 - 6.8-12.4 H TYR 70 - HB3 MET 113 far 0 46 0 - 8.6-11.7 HD1 TRP 88 - HB3 MET 113 far 0 53 0 - 9.1-12.9 H LEU 126 - HB3 MET 113 far 0 49 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 1780 from cnoeabs.peaks (7.73, 2.29, 33.54 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 62 + HG3 GLN 62 OK 100 100 100 100 1.9-4.8 4.9=100 H GLN 62 + HG2 GLN 62 OK 100 100 100 100 1.7-4.8 4.9=100 H SER 100 - HG3 GLN 62 far 5 100 5 - 5.6-12.4 H SER 100 - HG2 GLN 62 far 0 100 0 - 6.5-12.4 Violated in 0 structures by 0.00 A. Peak 1781 from cnoeabs.peaks (4.66, 2.29, 33.54 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HA MET 11 - HG3 GLN 62 far 5 100 5 - 5.2-15.2 HA MET 11 - HG2 GLN 62 far 0 100 0 - 6.7-14.0 HA ASP 32 - HG2 GLN 62 far 0 84 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 4 out of 20 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 + HG2 GLN 62 OK 35 98 65 55 4.0-7.6 4.8/9852=12...(12) HB2 MET 59 + HG3 GLN 62 OK 35 99 60 58 3.2-8.0 4.8/9852=13, 6586/4.9=11...(14) HB3 PRO 98 - HG3 GLN 62 poor 18 71 50 51 2.2-9.6 8326/9852=6, 2.3/1783=5...(26) HB2 LYS 24 - HG3 GLN 62 poor 17 68 25 - 3.0-13.7 HB3 PRO 98 - HG2 GLN 62 poor 16 70 45 51 3.0-8.3 8326/9852=6, 6577/4.9=5...(26) HB2 LYS 24 - HG2 GLN 62 poor 13 67 20 - 2.3-13.7 HG2 PRO 12 - HG2 GLN 62 lone 6 100 35 16 3.5-11.3 94/1.8=2, 94=2...(8) HG2 PRO 12 - HG3 GLN 62 lone 4 100 25 17 2.3-12.7 94/1.8=3, 94=2...(8) HG3 PRO 12 - HG3 GLN 62 lone 4 100 25 16 3.1-14.4 102/1.8=2, 102=2...(7) HG3 PRO 12 - HG2 GLN 62 lone 4 100 25 16 4.0-13.0 102/1.8=2, 11136/9852=2...(7) HB ILE 101 - HG3 GLN 62 far 0 71 0 - 5.9-13.9 HB ILE 101 - HG2 GLN 62 far 0 70 0 - 6.2-12.5 HB ILE 56 - HG2 GLN 62 far 0 59 0 - 7.6-12.0 HB ILE 56 - HG3 GLN 62 far 0 60 0 - 8.0-11.9 HB3 LEU 69 - HG3 GLN 62 far 0 81 0 - 9.1-14.8 HB3 LEU 69 - HG2 GLN 62 far 0 80 0 - 9.2-15.4 QE MET 68 - HG2 GLN 62 far 0 84 0 - 9.7-14.9 QE MET 68 - HG3 GLN 62 far 0 85 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (2.07, 2.29, 33.54 ppm; 3.61 A): 4 out of 12 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 98 + HG3 GLN 62 OK 24 97 50 49 1.7-9.3 8327/9852=6, 6587/4.9=5...(22) HB3 LYS 61 + HG2 GLN 62 OK 23 99 50 46 3.0-7.6 4.6/6589=13, 1751/3.9=10...(12) HG3 PRO 98 - HG2 GLN 62 poor 18 96 40 48 2.7-8.1 8327/9852=6, 6587/4.9=5...(22) HG2 PRO 98 - HG3 GLN 62 poor 14 76 40 46 1.7-10.0 8327/9852=6, ~3244=4...(21) HG2 PRO 98 - HG2 GLN 62 poor 12 75 35 45 2.9-8.6 8327/9852=6, ~3244=4...(21) HB3 LYS 61 - HG3 GLN 62 far 10 100 10 - 4.4-7.4 HB3 GLN 25 - HG3 GLN 62 far 7 65 10 - 3.3-13.1 HB3 GLN 25 - HG2 GLN 62 far 3 64 5 - 3.9-12.7 HB2 LEU 26 - HG3 GLN 62 far 0 100 0 - 5.9-14.7 HB2 LEU 26 - HG2 GLN 62 far 0 99 0 - 6.7-15.7 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 Reference assignment not found: HG2 GLN 62 - HG3 GLN 62 Peak 1785 from cnoeabs.peaks (2.29, 2.29, 33.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 Peak 1786 from cnoeabs.peaks (6.86, 2.29, 33.54 ppm; 5.30 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.4-4.1 3.5=100 HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-4.1 3.5=100 HZ PHE 23 - HG2 GLN 62 far 7 75 10 - 5.7-22.9 HZ PHE 23 - HG3 GLN 62 far 4 76 5 - 6.6-23.3 Violated in 0 structures by 0.00 A. Peak 1787 from cnoeabs.peaks (7.47, 2.29, 33.54 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.1-4.0 3.5=100 HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.1-3.6 3.5=100 HE22 GLN 25 - HG3 GLN 62 poor 17 68 25 - 1.7-11.5 HE22 GLN 25 - HG2 GLN 62 lone 4 67 30 18 3.1-11.9 ~11516=7, 10935/8344=4...(5) Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (4.03, 4.03, 62.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HA VAL 63 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 68 68 - 100 HB2 SER 103 + HB2 SER 103 OK 57 57 - 100 Peak 1789 from cnoeabs.peaks (1.99, 4.03, 62.73 ppm; 3.75 A): 1 out of 14 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 59 - HA VAL 63 far 10 100 10 - 4.3-7.7 QE MET 59 - HB2 SER 103 poor 10 66 40 37 3.2-9.8 10402/3403=14, 10401=11...(8) QE MET 11 - HB3 SER 100 far 7 71 10 - 4.2-18.0 HB3 MET 11 - HB3 SER 100 far 0 42 0 - 5.3-24.2 QE MET 59 - HB3 SER 100 far 0 79 0 - 6.6-10.9 QE MET 11 - HA VAL 63 far 0 96 0 - 7.0-11.0 HB2 GLN 111 - HA VAL 63 far 0 99 0 - 7.4-10.1 QE MET 11 - HB2 SER 103 far 0 59 0 - 7.6-18.6 HB2 GLN 111 - HB2 SER 103 far 0 64 0 - 7.6-13.4 HB3 MET 11 - HA VAL 63 far 0 63 0 - 8.0-14.9 HB3 MET 11 - HB2 SER 103 far 0 34 0 - 8.1-24.4 HB2 GLU 142 - HB2 SER 103 far 0 64 0 - 8.1-16.6 HB3 GLU 90 - HB3 SER 100 far 0 67 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (0.91, 4.03, 62.73 ppm; 3.43 A): 3 out of 20 assignments used, quality = 1.00: * QG1 VAL 63 + HA VAL 63 OK 100 100 100 100 2.7-3.2 3.2=100 QG2 VAL 63 + HA VAL 63 OK 83 83 100 100 2.1-2.9 3.2=100 HB2 LEU 64 + HA VAL 63 OK 76 96 95 83 4.2-5.7 ~8352=22, ~8353=17...(20) QG2 ILE 101 - HB2 SER 103 poor 19 41 45 - 3.4-7.9 QD1 ILE 101 - HB2 SER 103 poor 18 46 40 - 3.5-7.3 QD1 ILE 101 - HB3 SER 100 poor 14 56 25 - 4.3-8.0 QG2 ILE 101 - HB3 SER 100 far 5 50 10 - 4.8-6.9 QD1 LEU 97 - HA VAL 63 far 3 68 5 - 4.9-10.5 QG2 ILE 101 - HA VAL 63 far 0 73 0 - 5.2-10.1 QD1 ILE 101 - HA VAL 63 far 0 81 0 - 5.7-9.8 QD1 LEU 97 - HB3 SER 100 far 0 46 0 - 6.2-9.5 QD1 LEU 97 - HB2 SER 103 far 0 38 0 - 6.2-11.7 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.4-10.4 HB2 LEU 108 - HA VAL 63 far 0 78 0 - 6.9-12.3 QG2 ILE 136 - HB2 SER 103 far 0 41 0 - 8.1-13.2 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 8.4-11.7 HB2 LEU 108 - HB2 SER 103 far 0 45 0 - 8.5-10.6 HB2 LEU 64 - HB2 SER 103 far 0 59 0 - 8.8-13.7 QG2 ILE 91 - HA VAL 63 far 0 83 0 - 10.0-12.3 QG2 VAL 63 - HB2 SER 103 far 0 48 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (0.93, 4.03, 62.73 ppm; 3.42 A): 3 out of 10 assignments used, quality = 1.00: * QG2 VAL 63 + HA VAL 63 OK 100 100 100 100 2.1-2.9 3.2=100 QG1 VAL 63 + HA VAL 63 OK 83 83 100 100 2.7-3.2 3.2=100 HB2 LEU 64 + HA VAL 63 OK 78 99 95 84 4.2-5.7 ~8352=22, ~8353=17...(20) QD2 LEU 29 - HA VAL 63 far 0 96 0 - 6.4-10.4 HB2 LEU 108 - HA VAL 63 far 0 100 0 - 6.9-12.3 QG1 VAL 53 - HA VAL 63 far 0 81 0 - 8.4-11.7 HB2 LEU 108 - HB2 SER 103 far 0 66 0 - 8.5-10.6 HB2 LEU 64 - HB2 SER 103 far 0 63 0 - 8.8-13.7 QG2 ILE 91 - HA VAL 63 far 0 100 0 - 10.0-12.3 QG2 VAL 63 - HB2 SER 103 far 0 66 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1792 from cnoeabs.peaks (8.29, 4.03, 62.73 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 64 + HA VAL 63 OK 100 100 100 100 2.1-2.4 3.6=100 H THR 99 - HB3 SER 100 poor 18 52 35 - 3.6-6.7 H GLN 25 - HA VAL 63 poor 18 90 20 - 4.3-13.2 H THR 18 - HA VAL 63 far 5 96 5 - 5.1-14.3 H THR 99 - HB2 SER 103 far 0 43 0 - 7.9-12.7 H THR 99 - HA VAL 63 far 0 76 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (4.03, 1.99, 31.91 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HB VAL 63 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 25 - HB VAL 63 far 13 89 15 - 1.5-9.9 HB THR 107 - HB VAL 63 far 0 98 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (1.99, 1.99, 31.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 63 + HB VAL 63 OK 100 100 - 100 Peak 1795 from cnoeabs.peaks (0.91, 1.99, 31.91 ppm; 2.54 A): 2 out of 9 assignments used, quality = 1.00: * QG1 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 + HB VAL 63 OK 83 83 100 100 2.1-2.1 2.1=100 HB2 LEU 64 - HB VAL 63 far 0 96 0 - 5.3-7.5 QD2 LEU 29 - HB VAL 63 far 0 99 0 - 5.9-10.3 QD1 LEU 97 - HB VAL 63 far 0 68 0 - 6.6-12.3 QG2 ILE 101 - HB VAL 63 far 0 73 0 - 7.0-11.9 QD1 ILE 101 - HB VAL 63 far 0 81 0 - 7.5-11.7 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 7.7-12.5 HB2 LEU 108 - HB VAL 63 far 0 78 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (0.93, 1.99, 31.91 ppm; 2.82 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 + HB VAL 63 OK 83 83 100 100 2.1-2.1 2.1=100 HB2 LEU 64 - HB VAL 63 far 0 99 0 - 5.3-7.5 QD2 LEU 29 - HB VAL 63 far 0 96 0 - 5.9-10.3 QG1 VAL 53 - HB VAL 63 far 0 81 0 - 7.7-12.5 HB2 LEU 108 - HB VAL 63 far 0 100 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (8.29, 1.99, 31.91 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 64 + HB VAL 63 OK 100 100 100 100 3.2-4.3 4.4=74, 1807/2.1=52...(16) H GLN 25 + HB VAL 63 OK 25 90 35 80 3.0-12.5 1802/2.1=28, 1807/2.1=25...(12) H THR 18 - HB VAL 63 far 14 96 15 - 3.4-14.2 H THR 99 - HB VAL 63 far 0 76 0 - 9.2-14.5 Violated in 5 structures by 0.04 A. Peak 1798 from cnoeabs.peaks (4.03, 0.91, 21.64 ppm; 3.06 A): 2 out of 12 assignments used, quality = 1.00: * HA VAL 63 + QG1 VAL 63 OK 99 100 100 99 2.7-3.2 3.2=87, 1803/2.1=60...(16) HA GLN 25 + QG1 VAL 63 OK 63 89 75 95 2.1-6.3 1803/2.1=26, 2.9/9872=25...(26) HA LYS 114 - QG1 VAL 53 poor 16 35 45 - 3.4-7.7 HA MET 113 - QG1 VAL 53 far 0 35 0 - 6.3-10.1 HB THR 107 - QG1 VAL 63 far 0 98 0 - 8.4-11.8 HA VAL 63 - QG1 VAL 53 far 0 65 0 - 8.4-11.7 HA LEU 69 - QG1 VAL 63 far 0 63 0 - 8.6-10.9 HD2 PRO 33 - QG1 VAL 63 far 0 68 0 - 8.7-16.1 HA GLN 25 - QG1 VAL 53 far 0 52 0 - 9.1-14.8 HA GLU 37 - QG1 VAL 63 far 0 100 0 - 9.3-16.0 HB THR 107 - QG1 VAL 53 far 0 61 0 - 9.6-13.6 HA LEU 69 - QG1 VAL 53 far 0 34 0 - 9.9-14.1 Violated in 4 structures by 0.01 A. Peak 1799 from cnoeabs.peaks (1.99, 0.91, 21.64 ppm; 2.78 A): 1 out of 13 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 11 - QG1 VAL 63 far 0 96 0 - 4.7-10.2 HG3 PRO 52 - QG1 VAL 53 far 0 59 0 - 4.7-6.6 HB2 GLN 111 - QG1 VAL 53 far 0 63 0 - 5.1-9.3 QE MET 59 - QG1 VAL 63 far 0 100 0 - 5.2-8.3 HB3 MET 11 - QG1 VAL 63 far 0 63 0 - 5.7-13.4 QE MET 11 - QG1 VAL 53 far 0 58 0 - 5.8-17.2 QE MET 113 - QG1 VAL 53 far 0 65 0 - 6.1-9.3 HB2 GLN 111 - QG1 VAL 63 far 0 99 0 - 6.5-10.5 HB3 MET 11 - QG1 VAL 53 far 0 34 0 - 6.9-21.2 QE MET 59 - QG1 VAL 53 far 0 65 0 - 7.5-12.5 HB VAL 63 - QG1 VAL 53 far 0 65 0 - 7.7-12.5 HB2 LYS 34 - QG1 VAL 63 far 0 65 0 - 8.8-16.5 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (0.91, 0.91, 21.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 63 + QG1 VAL 63 OK 100 100 - 100 QG1 VAL 53 + QG1 VAL 53 OK 65 65 - 100 Peak 1801 from cnoeabs.peaks (0.93, 0.91, 21.64 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: QG1 VAL 63 + QG1 VAL 63 OK 83 83 - 100 QG1 VAL 53 + QG1 VAL 53 OK 45 45 - 100 Reference assignment not found: QG2 VAL 63 - QG1 VAL 63 Peak 1802 from cnoeabs.peaks (8.29, 0.91, 21.64 ppm; 3.65 A): 2 out of 10 assignments used, quality = 1.00: * H LEU 64 + QG1 VAL 63 OK 100 100 100 100 2.5-4.4 4.4=58, 3.6/1798=56...(20) H GLN 25 + QG1 VAL 63 OK 53 90 65 91 1.6-8.6 4.0/9872=27, 2.9/1798=27...(18) H THR 18 - QG1 VAL 63 lone 0 96 30 1 3.9-11.9 H ASP 32 - QG1 VAL 63 far 0 60 0 - 6.7-12.8 H THR 99 - QG1 VAL 63 far 0 76 0 - 7.1-11.8 H LEU 39 - QG1 VAL 53 far 0 49 0 - 7.3-11.9 H LEU 64 - QG1 VAL 53 far 0 65 0 - 7.6-10.7 H GLN 25 - QG1 VAL 53 far 0 53 0 - 7.8-15.8 H LEU 39 - QG1 VAL 63 far 0 85 0 - 8.4-12.4 H GLY 143 - QG1 VAL 53 far 0 45 0 - 9.6-21.9 Violated in 11 structures by 0.25 A. Peak 1803 from cnoeabs.peaks (4.03, 0.93, 20.65 ppm; 3.06 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 63 + QG2 VAL 63 OK 99 100 100 99 2.1-2.9 3.2=87, 1798/2.1=63...(17) HA GLN 25 + QG2 VAL 63 OK 69 89 80 97 1.8-7.2 2.9/9829=48, 2.9/9830=45...(27) HB THR 107 - QG2 VAL 63 far 0 98 0 - 6.8-11.2 HA LEU 69 - QG2 VAL 63 far 0 63 0 - 7.6-11.1 HD2 PRO 33 - QG2 VAL 63 far 0 68 0 - 9.9-15.0 HB2 SER 103 - QG2 VAL 63 far 0 93 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (1.99, 0.93, 20.65 ppm; 2.69 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 59 - QG2 VAL 63 far 0 100 0 - 4.8-7.9 HB2 GLN 111 - QG2 VAL 63 far 0 99 0 - 6.0-10.0 QE MET 11 - QG2 VAL 63 far 0 96 0 - 6.3-11.1 HB2 LYS 34 - QG2 VAL 63 far 0 65 0 - 7.7-14.9 HB3 MET 11 - QG2 VAL 63 far 0 63 0 - 7.9-14.1 QE MET 113 - QG2 VAL 63 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1805 from cnoeabs.peaks (0.91, 0.93, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 63 + QG2 VAL 63 OK 83 83 - 100 Reference assignment not found: QG1 VAL 63 - QG2 VAL 63 Peak 1806 from cnoeabs.peaks (0.93, 0.93, 20.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 63 + QG2 VAL 63 OK 100 100 - 100 Peak 1807 from cnoeabs.peaks (8.29, 0.93, 20.65 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 64 + QG2 VAL 63 OK 100 100 100 100 1.8-3.6 4.3=67, 3.6/1803=58...(25) H GLN 25 + QG2 VAL 63 OK 48 90 55 97 2.0-9.3 4.0/9829=52, 4.0/9830=49...(20) H THR 18 - QG2 VAL 63 far 5 96 5 - 2.7-13.8 H LEU 39 - QG2 VAL 63 far 0 85 0 - 7.5-11.5 H ASP 32 - QG2 VAL 63 far 0 60 0 - 8.2-12.1 H THR 99 - QG2 VAL 63 far 0 76 0 - 9.4-12.1 H VAL 71 - QG2 VAL 63 far 0 99 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (8.29, 4.17, 53.78 ppm; 4.70 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 64 + HA LEU 64 OK 100 100 100 100 2.7-2.9 3.0=100 H GLN 25 + HA LEU 64 OK 26 90 60 47 3.7-11.6 1807/9831=14...(9) H THR 99 - HA LEU 64 far 0 76 0 - 7.6-11.1 H THR 18 - HA LEU 64 far 0 96 0 - 8.7-17.1 H VAL 71 - HA LEU 64 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (4.17, 4.17, 53.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HA LEU 64 OK 100 100 - 100 Peak 1810 from cnoeabs.peaks (0.92, 4.17, 53.78 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 63 + HA LEU 64 OK 93 99 95 99 3.3-5.5 8353/3.7=51, 8352/3.0=47...(19) QG1 VAL 63 + HA LEU 64 OK 87 96 95 96 3.1-5.4 9875=39, 1802/3.0=37...(17) QD2 LEU 29 - HA LEU 64 far 10 100 10 - 4.9-9.4 HB2 LEU 108 - HA LEU 64 far 5 97 5 - 4.7-8.9 QG2 ILE 91 - HA LEU 64 far 0 99 0 - 6.4-8.9 QG1 VAL 53 - HA LEU 64 far 0 95 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 1811 from cnoeabs.peaks (1.62, 4.17, 53.78 ppm; 4.24 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 LEU 97 + HA LEU 64 OK 75 97 80 98 2.4-8.7 3200/1849=27...(41) HD2 LYS 24 - HA LEU 64 far 10 96 10 - 3.9-14.3 HG LEU 108 - HA LEU 64 far 0 98 0 - 5.8-9.6 HB3 LEU 26 - HA LEU 64 far 0 85 0 - 6.5-10.7 HD3 LYS 61 - HA LEU 64 far 0 76 0 - 7.9-12.9 HD2 LYS 61 - HA LEU 64 far 0 76 0 - 8.0-12.0 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (1.14, 4.17, 53.78 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 64 + HA LEU 64 OK 100 100 100 100 2.7-3.8 3.7=100 QG2 THR 92 + HA LEU 64 OK 20 90 30 74 4.4-7.9 1852/1849=22...(15) QD1 LEU 69 - HA LEU 64 poor 17 63 45 62 3.2-7.6 11376/1841=22...(12) QG2 THR 18 - HA LEU 64 far 0 100 0 - 7.2-16.7 HB2 LEU 72 - HA LEU 64 far 0 63 0 - 9.0-11.7 QB ALA 105 - HA LEU 64 far 0 83 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (0.63, 4.17, 53.78 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + HA LEU 64 OK 100 100 100 100 3.8-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1814 from cnoeabs.peaks (0.86, 4.17, 53.78 ppm; 3.14 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 100 100 100 100 2.6-3.5 1849=100, 2.1/1841=53...(17) QG2 ILE 56 + HA LEU 64 OK 77 99 90 86 3.4-5.7 11010/3.0=32...(18) QD1 LEU 97 + HA LEU 64 OK 45 81 70 79 2.6-7.5 3.2/1811=13...(32) QD2 LEU 97 - HA LEU 64 poor 18 95 25 76 2.9-8.0 3.1/1811=14, ~3225=8...(31) QD1 ILE 101 - HA LEU 64 far 3 68 5 - 4.5-8.0 QG2 ILE 101 - HA LEU 64 far 0 76 0 - 6.0-9.4 Violated in 4 structures by 0.01 A. Peak 1815 from cnoeabs.peaks (9.19, 4.17, 53.78 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA LEU 64 OK 100 100 100 100 2.1-2.6 6622=100, 1855/1849=40...(11) H TYR 112 - HA LEU 64 far 0 100 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (8.29, 0.92, 42.22 ppm; 5.07 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.1-3.6 3.8=100 H GLN 25 - HB2 LEU 64 far 9 90 10 - 6.0-13.9 H THR 99 - HB2 LEU 64 far 0 76 0 - 8.0-11.9 H VAL 71 - HB2 LEU 64 far 0 99 0 - 9.3-12.0 H THR 18 - HB2 LEU 64 far 0 96 0 - 9.4-18.1 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (4.17, 0.92, 42.22 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 88 - HB2 LEU 64 far 0 100 0 - 9.3-12.5 HA PHE 67 - HB2 LEU 64 far 0 76 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (0.92, 0.92, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 64 + HB2 LEU 64 OK 100 100 - 100 Peak 1819 from cnoeabs.peaks (1.62, 0.92, 42.22 ppm; 4.19 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 97 + HB2 LEU 64 OK 68 97 70 100 3.9-10.2 3200/3.2=28, ~3204=26...(72) HG LEU 108 - HB2 LEU 64 far 15 98 15 - 4.9-9.2 HD2 LYS 24 - HB2 LEU 64 far 0 96 0 - 6.0-14.9 HB3 LEU 26 - HB2 LEU 64 far 0 85 0 - 7.6-11.6 HD3 LYS 61 - HB2 LEU 64 far 0 76 0 - 9.0-14.9 HD2 LYS 61 - HB2 LEU 64 far 0 76 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.14, 0.92, 42.22 ppm; 4.67 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.7-3.0 3.0=100 QD1 LEU 69 + HB2 LEU 64 OK 40 63 65 99 3.8-7.5 ~8478=51, ~10624=40...(26) QG2 THR 92 + HB2 LEU 64 OK 34 90 40 95 4.2-8.2 1852/3.2=24, 1828/1.8=24...(29) QG2 THR 18 - HB2 LEU 64 far 0 100 0 - 8.0-18.0 QB ALA 105 - HB2 LEU 64 far 0 83 0 - 8.4-11.0 HB2 LEU 72 - HB2 LEU 64 far 0 63 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (0.63, 0.92, 42.22 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.9-2.4 3.1=100 QD2 LEU 79 - HB2 LEU 64 far 0 96 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (0.86, 0.92, 42.22 ppm; 4.04 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.3-3.1 3.2=100 QG2 ILE 56 + HB2 LEU 64 OK 99 99 100 99 2.2-4.8 11010/1.8=67...(38) QD1 LEU 97 + HB2 LEU 64 OK 48 81 60 100 3.5-9.3 3225/1.8=23, 3.2/1819=22...(62) QD2 LEU 97 + HB2 LEU 64 OK 28 95 30 100 3.7-9.6 3.1/1819=22, ~3225=21...(75) QD1 ILE 101 - HB2 LEU 64 poor 17 68 25 - 4.8-7.7 QG2 ILE 101 - HB2 LEU 64 far 4 76 5 - 5.1-9.0 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (8.29, 1.62, 42.22 ppm; 5.41 A): 3 out of 10 assignments used, quality = 1.00: * H LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.3-3.3 3.8=100 H LEU 39 + HB3 LEU 26 OK 26 39 80 84 4.6-9.7 10759/3.1=38...(12) H GLN 25 + HB3 LEU 26 OK 24 42 60 96 5.2-7.6 10895/3.9=63, ~276=23...(17) H GLN 25 - HB3 LEU 64 poor 18 90 20 - 5.6-13.8 H ASP 32 - HB3 LEU 26 poor 15 25 60 - 4.2-11.3 H VAL 71 - HB3 LEU 26 far 8 51 15 - 5.6-11.9 H LEU 64 - HB3 LEU 26 far 5 53 10 - 6.4-11.4 H THR 99 - HB3 LEU 64 far 4 76 5 - 6.6-10.3 H THR 18 - HB3 LEU 26 far 0 47 0 - 9.1-22.2 H THR 18 - HB3 LEU 64 far 0 96 0 - 9.3-18.8 Violated in 0 structures by 0.00 A. Peak 1825 from cnoeabs.peaks (4.17, 1.62, 42.22 ppm; 5.10 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.2-2.5 3.0=100 HA TRP 88 + HB2 LEU 87 OK 99 100 100 100 4.2-6.0 8931/8881=62, ~7009=50...(21) HA LYS 76 + HB2 LEU 87 OK 46 83 55 100 5.9-7.6 8903/3.2=49...(26) HA PHE 67 - HB3 LEU 26 poor 18 33 55 - 3.4-8.8 HA LEU 64 - HB3 LEU 26 far 3 53 5 - 6.5-10.7 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 6.8-12.7 HA TRP 88 - HB3 LEU 64 far 0 100 0 - 8.1-11.6 HA PHE 43 - HB3 LEU 26 far 0 28 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (0.92, 1.62, 42.22 ppm; 3.49 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 63 + HB3 LEU 64 OK 77 99 80 97 4.1-6.1 8353/3.0=52, 8352=44...(20) QD2 LEU 29 + HB3 LEU 26 OK 36 52 70 99 2.5-6.7 8074/3.2=54...(28) HB2 LEU 108 - HB3 LEU 64 far 10 97 10 - 2.7-8.2 QG1 VAL 63 - HB3 LEU 64 far 10 96 10 - 4.5-6.5 QG2 VAL 63 - HB3 LEU 26 far 7 50 15 - 2.0-8.5 QG2 ILE 91 - HB2 LEU 87 far 5 98 5 - 4.2-8.5 QG1 VAL 63 - HB3 LEU 26 far 5 47 10 - 2.9-8.4 QG2 ILE 91 - HB3 LEU 64 far 0 99 0 - 6.2-8.5 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.4-11.1 QG2 ILE 91 - HB3 LEU 26 far 0 50 0 - 6.4-12.3 HB2 LEU 108 - HB2 LEU 87 far 0 96 0 - 7.6-12.1 HB2 LEU 64 - HB3 LEU 26 far 0 53 0 - 7.6-11.6 QG1 VAL 53 - HB3 LEU 64 far 0 95 0 - 8.4-11.8 QG1 VAL 53 - HB3 LEU 26 far 0 46 0 - 8.5-12.8 QG2 VAL 80 - HB2 LEU 87 far 0 69 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (1.62, 1.62, 42.22 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 26 + HB3 LEU 26 OK 39 39 - 100 Peak 1828 from cnoeabs.peaks (1.14, 1.62, 42.22 ppm; 4.21 A): 3 out of 17 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.4-2.9 3.0=100 QG2 THR 92 + HB3 LEU 64 OK 44 90 50 97 2.9-6.9 9031/9131=37...(27) QD1 LEU 69 + HB3 LEU 64 OK 34 63 55 97 3.7-7.5 ~8478=41, ~10624=32...(30) HG2 LYS 76 - HB2 LEU 87 poor 20 67 30 100 4.6-7.5 8979/11413=28...(38) QG2 THR 18 - HB3 LEU 26 far 3 53 5 - 4.9-20.9 QD1 LEU 69 - HB3 LEU 26 far 1 26 5 - 5.7-11.1 HG LEU 64 - HB3 LEU 26 far 0 53 0 - 5.7-10.1 QB ALA 105 - HB2 LEU 87 far 0 81 0 - 5.7-7.5 QG2 THR 92 - HB2 LEU 87 far 0 89 0 - 6.4-10.0 HB2 LEU 72 - HB2 LEU 87 far 0 61 0 - 6.4-10.7 QD1 LEU 69 - HB2 LEU 87 far 0 61 0 - 6.5-12.3 QB ALA 105 - HB3 LEU 64 far 0 83 0 - 7.5-10.5 QG2 THR 92 - HB3 LEU 26 far 0 42 0 - 8.0-14.4 QG2 THR 18 - HB3 LEU 64 far 0 100 0 - 8.5-18.3 HB2 LEU 72 - HB3 LEU 26 far 0 26 0 - 8.6-15.0 HD2 LYS 123 - HB3 LEU 26 far 0 40 0 - 9.1-19.5 HB2 LEU 72 - HB3 LEU 64 far 0 63 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (0.63, 1.62, 42.22 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.3-3.1 3.1=100 QD2 LEU 64 - HB3 LEU 26 far 3 53 5 - 5.4-9.5 QD1 LEU 126 - HB2 LEU 87 far 0 99 0 - 7.8-12.1 QD2 LEU 79 - HB2 LEU 87 far 0 94 0 - 8.9-12.3 QD1 LEU 126 - HB3 LEU 26 far 0 51 0 - 9.5-16.1 QD2 LEU 79 - HB3 LEU 64 far 0 96 0 - 9.9-12.8 QD2 LEU 64 - HB2 LEU 87 far 0 100 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (0.86, 1.62, 42.22 ppm; 3.87 A): 5 out of 16 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.9-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 89 99 90 100 3.5-6.2 11010=78, 1846/3.1=35...(37) QD1 LEU 97 + HB3 LEU 64 OK 64 81 80 99 2.1-7.8 4.6/9131=36, 3.2/3204=24...(56) QD2 LEU 97 + HB3 LEU 64 OK 61 95 65 100 2.4-8.1 9133/9131=34...(64) QD1 ILE 101 + HB3 LEU 64 OK 21 68 50 60 3.9-6.6 9175/9131=27...(15) QG2 ILE 56 - HB3 LEU 26 poor 10 51 20 - 4.2-8.6 QG2 ILE 101 - HB3 LEU 64 far 8 76 10 - 5.0-8.1 QD1 LEU 64 - HB3 LEU 26 far 0 53 0 - 6.3-10.3 QG2 ILE 83 - HB2 LEU 87 far 0 99 0 - 7.1-9.5 HB3 LEU 42 - HB3 LEU 26 far 0 49 0 - 7.1-11.7 QD1 LEU 97 - HB3 LEU 26 far 0 36 0 - 7.4-13.7 QD1 LEU 64 - HB2 LEU 87 far 0 100 0 - 8.2-14.7 QD1 LEU 97 - HB2 LEU 87 far 0 79 0 - 8.3-13.3 QD2 LEU 97 - HB2 LEU 87 far 0 93 0 - 9.3-12.3 QD2 LEU 97 - HB3 LEU 26 far 0 46 0 - 9.6-14.5 QD1 ILE 101 - HB2 LEU 87 far 0 67 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1833 from cnoeabs.peaks (4.17, 1.14, 27.00 ppm; 4.43 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 64 + HG LEU 64 OK 100 100 100 100 2.7-3.8 3.7=100 HA GLU 120 - HD2 LYS 123 poor 12 53 40 55 4.5-9.1 4105/3.7=29, 4013/3.7=23...(5) HA PHE 38 - HD2 LYS 123 poor 8 56 55 26 2.2-14.4 4117/3.7=10, 4105/3.7=9...(5) HA CYS 121 - HD2 LYS 123 far 0 46 0 - 6.0-9.7 HA3 GLY 125 - HD2 LYS 123 far 0 44 0 - 7.3-10.2 HA PHE 67 - HG LEU 64 far 0 76 0 - 8.1-10.6 HA PHE 67 - HD2 LYS 123 far 0 36 0 - 8.1-12.2 HA TRP 88 - HG LEU 64 far 0 100 0 - 8.2-12.5 HB2 SER 44 - HD2 LYS 123 far 0 50 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (0.92, 1.14, 27.00 ppm; 3.85 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.7-3.0 3.0=100 QG2 VAL 63 + HG LEU 64 OK 84 99 85 100 2.8-6.8 8353=98, 8352/3.0=48...(16) HB2 LEU 108 + HG LEU 64 OK 23 97 25 93 3.3-8.8 1850/2.1=27, ~8369=18...(27) QG1 VAL 63 - HG LEU 64 poor 19 96 20 - 4.6-7.2 QG2 ILE 91 - HG LEU 64 far 15 99 15 - 4.7-8.9 QD2 LEU 29 - HG LEU 64 far 5 100 5 - 5.2-9.8 QG1 VAL 53 - HG LEU 64 far 0 95 0 - 7.0-10.5 QG2 VAL 80 - HD2 LYS 123 far 0 33 0 - 9.3-14.9 QG1 VAL 53 - HD2 LYS 123 far 0 48 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (1.62, 1.14, 27.00 ppm; 3.82 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.4-2.9 3.0=100 HG LEU 108 + HG LEU 64 OK 26 98 35 76 4.2-9.6 1843/2.1=18, 1851/2.1=16...(20) HB2 LEU 97 + HG LEU 64 OK 24 97 25 100 4.0-10.2 3200/2.1=30...(60) HB3 LEU 26 - HG LEU 64 far 0 85 0 - 5.7-10.1 HD2 LYS 24 - HG LEU 64 far 0 96 0 - 5.9-14.7 HG3 LYS 34 - HD2 LYS 123 far 0 50 0 - 7.3-23.9 HG3 ARG 49 - HD2 LYS 123 far 0 56 0 - 7.7-15.5 HB2 LEU 79 - HD2 LYS 123 far 0 38 0 - 8.3-14.5 HB3 LEU 26 - HD2 LYS 123 far 0 41 0 - 9.1-19.5 HG3 LYS 34 - HG LEU 64 far 0 96 0 - 9.4-17.1 HG3 LYS 36 - HD2 LYS 123 far 0 36 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (1.14, 1.14, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 64 + HG LEU 64 OK 100 100 - 100 HD2 LYS 123 + HD2 LYS 123 OK 42 42 - 100 Peak 1837 from cnoeabs.peaks (0.63, 1.14, 27.00 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 - HD2 LYS 123 far 0 54 0 - 6.8-11.0 QD2 LEU 79 - HD2 LYS 123 far 0 50 0 - 6.8-12.2 QD2 LEU 79 - HG LEU 64 far 0 96 0 - 8.3-11.5 QD1 LEU 126 - HG LEU 64 far 0 99 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1838 from cnoeabs.peaks (0.86, 1.14, 27.00 ppm; 3.07 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 64 OK 83 99 90 93 1.9-6.2 1846/2.1=33...(29) QD1 LEU 97 + HG LEU 64 OK 34 81 45 94 3.0-9.4 3228/2.1=18, 9130=16...(53) QD2 LEU 97 - HG LEU 64 far 0 95 0 - 4.9-9.4 HB3 LEU 42 - HD2 LYS 123 far 0 52 0 - 5.4-9.7 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 5.7-8.5 QG2 ILE 101 - HG LEU 64 far 0 76 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (4.17, 0.63, 25.34 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.8-4.1 4.0=96, 1849/2.1=92...(21) HA TRP 88 - QD2 LEU 64 far 0 100 0 - 6.6-9.9 HA PHE 67 - QD2 LEU 64 far 0 76 0 - 7.5-8.7 HA PHE 43 - QD2 LEU 64 far 0 65 0 - 8.2-10.9 HA GLU 120 - QD2 LEU 64 far 0 99 0 - 10.0-12.8 Violated in 10 structures by 0.04 A. Peak 1842 from cnoeabs.peaks (0.92, 0.63, 25.34 ppm; 3.14 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.4 3.1=100 QG2 VAL 63 + QD2 LEU 64 OK 68 99 75 92 3.3-6.2 8353/2.1=53, 8352/3.1=31...(18) HB2 LEU 108 + QD2 LEU 64 OK 41 97 50 85 1.7-6.0 1850/2.1=23, 3.0/8369=20...(27) QG2 ILE 91 - QD2 LEU 64 far 5 99 5 - 4.5-7.3 QG1 VAL 63 - QD2 LEU 64 far 5 96 5 - 4.3-6.7 QG1 VAL 53 - QD2 LEU 64 far 0 95 0 - 5.0-8.1 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 5.8-9.2 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (1.62, 0.63, 25.34 ppm; 3.05 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.3-3.1 3.1=91, 3.0/1841=40...(28) HG LEU 108 + QD2 LEU 64 OK 27 98 40 68 2.9-7.4 3.7/8369=16, 1851/2.1=11...(20) HB2 LEU 97 - QD2 LEU 64 far 14 97 15 - 4.4-8.7 HB3 LEU 26 - QD2 LEU 64 far 0 85 0 - 5.4-9.5 HD2 LYS 24 - QD2 LEU 64 far 0 96 0 - 6.5-13.4 HD2 LYS 61 - QD2 LEU 64 far 0 76 0 - 8.5-12.9 HG3 LYS 34 - QD2 LEU 64 far 0 96 0 - 8.8-15.7 HD3 LYS 61 - QD2 LEU 64 far 0 76 0 - 8.9-13.7 HB2 LEU 79 - QD2 LEU 64 far 0 81 0 - 9.3-11.6 HB2 LEU 87 - QD2 LEU 64 far 0 100 0 - 9.9-14.8 Violated in 2 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (1.14, 0.63, 25.34 ppm; 2.88 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD2 LEU 64 OK 45 63 80 89 1.6-4.9 2.1/8478=49...(23) QG2 THR 92 - QD2 LEU 64 poor 18 90 20 - 3.5-7.2 QB ALA 105 - QD2 LEU 64 far 0 83 0 - 6.5-9.1 HB2 LEU 72 - QD2 LEU 64 far 0 63 0 - 7.1-9.9 QG2 THR 18 - QD2 LEU 64 far 0 100 0 - 7.9-16.0 Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (0.63, 0.63, 25.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + QD2 LEU 64 OK 100 100 - 100 Peak 1846 from cnoeabs.peaks (0.86, 0.63, 25.34 ppm; 2.55 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 56 + QD2 LEU 64 OK 79 99 90 88 1.6-5.0 1463=27, 11010/3.1=20...(28) QD1 LEU 97 - QD2 LEU 64 poor 16 81 20 - 3.6-8.4 QD2 LEU 97 - QD2 LEU 64 far 0 95 0 - 4.4-8.7 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 5.1-7.2 QG2 ILE 101 - QD2 LEU 64 far 0 76 0 - 5.4-8.6 QG2 ILE 136 - QD2 LEU 64 far 0 76 0 - 7.8-9.5 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 7.9-10.4 HB3 LEU 42 - QD2 LEU 64 far 0 98 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1847 from cnoeabs.peaks (9.19, 0.63, 25.34 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + QD2 LEU 64 OK 100 100 100 100 3.8-5.1 6626=84, 6625/2.1=75...(19) H TYR 112 + QD2 LEU 64 OK 99 100 100 99 2.6-5.0 9299=59, 3.6/11244=43...(24) Violated in 6 structures by 0.04 A. Peak 1848 from cnoeabs.peaks (8.29, 0.86, 22.38 ppm; 4.43 A): 2 out of 10 assignments used, quality = 1.00: * H LEU 64 + QD1 LEU 64 OK 100 100 100 100 3.5-4.5 4.5=93, 3.0/1849=88...(17) H THR 99 + QD2 LEU 97 OK 45 55 100 82 1.7-5.6 4.2/8304=51, 3.6/3217=21...(13) H LEU 64 - QD2 LEU 97 poor 15 82 25 75 4.5-9.7 6615/3.1=20, ~1811=14...(14) H GLN 25 - QD1 LEU 64 far 5 90 5 - 4.8-11.3 H THR 99 - QD1 LEU 64 far 4 76 5 - 5.6-9.6 H GLN 25 - QD2 LEU 97 far 0 68 0 - 6.0-12.6 H VAL 71 - QD1 LEU 64 far 0 99 0 - 6.6-8.5 H LEU 39 - QD1 LEU 64 far 0 85 0 - 7.7-12.8 H THR 18 - QD1 LEU 64 far 0 96 0 - 9.5-17.6 H THR 18 - QD2 LEU 97 far 0 74 0 - 9.8-16.4 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (4.17, 0.86, 22.38 ppm; 2.96 A): 1 out of 8 assignments used, quality = 0.95: * HA LEU 64 + QD1 LEU 64 OK 95 100 100 95 2.6-3.5 1841/2.1=47, 3.9=42...(16) HA LEU 64 - QD2 LEU 97 poor 16 82 20 - 2.9-8.0 HA TRP 88 - QD1 LEU 64 far 0 100 0 - 5.0-10.0 HA TRP 88 - QD2 LEU 97 far 0 82 0 - 5.8-8.9 HA PHE 67 - QD1 LEU 64 far 0 76 0 - 6.8-9.5 HA PHE 43 - QD1 LEU 64 far 0 65 0 - 9.2-13.0 HG1 THR 74 - QD1 LEU 64 far 0 100 0 - 9.4-12.8 HA PHE 38 - QD1 LEU 64 far 0 100 0 - 9.7-14.2 Violated in 16 structures by 0.27 A. Peak 1850 from cnoeabs.peaks (0.92, 0.86, 22.38 ppm; 2.54 A): 2 out of 13 assignments used, quality = 0.94: * HB2 LEU 64 + QD1 LEU 64 OK 90 100 100 90 2.3-3.1 3.2=50, 3.0/1849=33...(17) HB2 LEU 108 + QD1 LEU 64 OK 38 97 80 48 1.7-7.1 1842/2.1=8, 3.0/11018=8...(13) HB2 LEU 64 - QD2 LEU 97 far 8 82 10 - 3.7-9.6 QG2 VAL 63 - QD1 LEU 64 far 5 99 5 - 2.9-6.7 QG2 ILE 91 - QD1 LEU 64 lone 3 99 25 11 3.4-6.4 8971/9027=2, 3495/1851=2...(7) HB2 LEU 108 - QD2 LEU 97 far 0 77 0 - 4.1-9.4 QG1 VAL 63 - QD1 LEU 64 far 0 96 0 - 4.4-7.0 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.9-9.7 QG2 VAL 63 - QD2 LEU 97 far 0 79 0 - 5.2-9.1 QG1 VAL 53 - QD1 LEU 64 far 0 95 0 - 5.5-10.1 QG1 VAL 63 - QD2 LEU 97 far 0 74 0 - 5.5-9.6 QG2 ILE 91 - QD2 LEU 97 far 0 79 0 - 5.7-8.4 QD2 LEU 29 - QD2 LEU 97 far 0 81 0 - 6.3-12.0 Violated in 17 structures by 0.20 A. Peak 1851 from cnoeabs.peaks (1.62, 0.86, 22.38 ppm; 3.20 A): 5 out of 18 assignments used, quality = 1.00: * HB3 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 LEU 97 + QD2 LEU 97 OK 76 76 100 100 2.0-3.2 3.1=100 HB2 LEU 97 + QD1 LEU 64 OK 66 97 70 97 1.9-7.3 3200=26, 1.8/3207=22...(52) HG LEU 108 + QD1 LEU 64 OK 66 98 90 74 1.8-8.3 3.0/1850=18, 1843/2.1=14...(25) HB3 LEU 64 + QD2 LEU 97 OK 32 82 40 97 2.4-8.1 9131/9133=23...(58) HG LEU 108 - QD2 LEU 97 poor 12 78 30 53 3.8-7.9 9026/9027=10, 3225/2.1=9...(17) HD2 LYS 24 - QD2 LEU 97 far 4 74 5 - 3.8-16.3 HD2 LYS 24 - QD1 LEU 64 far 0 96 0 - 4.8-14.0 HB3 LEU 26 - QD1 LEU 64 far 0 85 0 - 6.3-10.3 HD3 LYS 61 - QD2 LEU 97 far 0 55 0 - 6.4-10.5 HD2 LYS 61 - QD2 LEU 97 far 0 55 0 - 6.4-9.6 HB2 LEU 87 - QD1 LEU 64 far 0 100 0 - 8.2-14.7 HD2 LYS 61 - QD1 LEU 64 far 0 76 0 - 8.5-13.0 HD3 LYS 61 - QD1 LEU 64 far 0 76 0 - 8.5-13.6 HG3 LYS 34 - QD1 LEU 64 far 0 96 0 - 8.9-15.9 HB2 LEU 79 - QD1 LEU 64 far 0 81 0 - 9.1-12.0 HB2 LEU 87 - QD2 LEU 97 far 0 82 0 - 9.3-12.3 HB3 LEU 26 - QD2 LEU 97 far 0 63 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (1.14, 0.86, 22.38 ppm; 2.67 A): 4 out of 13 assignments used, quality = 1.00: * HG LEU 64 + QD1 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + QD2 LEU 97 OK 60 68 90 97 1.6-4.7 9130/2.1=32, 9027=32...(43) QD1 LEU 69 + QD1 LEU 64 OK 45 63 90 79 1.7-5.3 ~8478=21, ~10624=16...(22) QG2 THR 92 + QD1 LEU 64 OK 43 90 70 68 1.7-7.4 9027=20, 3.2/9017=10...(21) HG LEU 64 - QD2 LEU 97 far 0 82 0 - 4.9-9.4 QD1 LEU 69 - QD2 LEU 97 far 0 45 0 - 4.9-9.8 QB ALA 105 - QD2 LEU 97 far 0 61 0 - 4.9-7.2 HB2 LEU 72 - QD1 LEU 64 far 0 63 0 - 5.6-8.6 QB ALA 105 - QD1 LEU 64 far 0 83 0 - 5.8-9.7 QG2 THR 18 - QD2 LEU 97 far 0 82 0 - 6.9-16.4 HB2 LEU 72 - QD2 LEU 97 far 0 45 0 - 7.8-10.6 QG2 THR 18 - QD1 LEU 64 far 0 100 0 - 8.4-16.8 HG2 LYS 76 - QD1 LEU 64 far 0 68 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (0.63, 0.86, 22.38 ppm; 2.65 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 64 - QD2 LEU 97 far 0 82 0 - 4.4-8.7 QD2 LEU 79 - QD1 LEU 64 far 0 96 0 - 6.5-9.7 QD1 LEU 126 - QD1 LEU 64 far 0 99 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 1854 from cnoeabs.peaks (0.86, 0.86, 22.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 64 + QD1 LEU 64 OK 100 100 - 100 QD2 LEU 97 + QD2 LEU 97 OK 73 73 - 100 Peak 1855 from cnoeabs.peaks (9.19, 0.86, 22.38 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.43: * H ASP 65 + QD1 LEU 64 OK 43 100 45 96 1.8-5.2 6622/1849=50...(13) H TYR 112 - QD1 LEU 64 poor 14 100 25 54 3.8-6.5 9299/2.1=28, 4.6/11023=9...(11) H ASP 65 - QD2 LEU 97 far 4 82 5 - 4.2-9.3 H TYR 112 - QD2 LEU 97 far 0 82 0 - 7.6-13.1 Violated in 18 structures by 1.31 A. Peak 1856 from cnoeabs.peaks (9.19, 4.35, 52.40 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 100 100 2.6-2.9 3.0=100 H TYR 112 - HA ASP 65 far 0 100 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (4.35, 4.35, 52.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 Peak 1858 from cnoeabs.peaks (2.47, 4.35, 52.40 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 28 - HA ASP 65 poor 6 87 25 27 3.1-9.2 10937/9876=10...(6) Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (3.04, 4.35, 52.40 ppm; 4.26 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TYR 27 - HA ASP 65 poor 13 87 30 49 2.5-9.2 10565/10901=10, 1867=8...(14) HB2 PHE 67 - HA ASP 65 far 5 100 5 - 5.1-7.4 HE3 LYS 34 - HA ASP 65 far 4 89 5 - 5.2-16.3 HD3 ARG 35 - HA ASP 65 far 3 68 5 - 5.2-12.2 HE2 LYS 34 - HA ASP 65 far 0 95 0 - 6.6-15.5 HB3 ASP 30 - HA ASP 65 far 0 68 0 - 8.9-12.2 HE2 LYS 36 - HA ASP 65 far 0 68 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (7.64, 4.35, 52.40 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + HA ASP 65 OK 100 100 100 100 2.1-2.6 3.6=100 H LEU 97 - HA ASP 65 far 5 95 5 - 5.0-11.5 H LYS 93 - HA ASP 65 far 0 89 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (9.19, 2.47, 38.94 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.1-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1862 from cnoeabs.peaks (4.35, 2.47, 38.94 ppm; 4.79 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASN 96 - HB2 ASP 65 poor 20 78 25 - 2.8-12.1 HA PRO 12 - HB2 ASP 65 far 0 60 0 - 8.0-20.7 HA TYR 70 - HB2 ASP 65 far 0 60 0 - 8.7-11.2 HB THR 18 - HB2 ASP 65 far 0 60 0 - 9.0-20.2 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (2.47, 2.47, 38.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 Peak 1864 from cnoeabs.peaks (3.04, 2.47, 38.94 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 67 - HB2 ASP 65 far 15 100 15 - 3.8-7.9 HE2 LYS 34 - HB2 ASP 65 far 14 95 15 - 5.0-16.1 HB2 TYR 27 - HB2 ASP 65 poor 8 87 25 37 3.0-11.0 4.7/6112=8, 8068/8066=7...(10) HE3 LYS 34 - HB2 ASP 65 far 4 89 5 - 3.8-16.9 HD3 ARG 35 - HB2 ASP 65 far 0 68 0 - 5.4-13.8 HB3 ASP 30 - HB2 ASP 65 far 0 68 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (9.19, 3.04, 38.94 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.1-3.7 4.0=100 H ASP 65 - HB2 TYR 27 poor 13 65 20 - 4.2-11.0 H TYR 112 - HB3 ASP 65 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (4.35, 3.04, 38.94 ppm; 4.89 A): 1 out of 9 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 65 - HB2 TYR 27 poor 16 65 40 60 2.5-9.2 10901/10565=12, 1859=12...(15) HA ASN 96 - HB3 ASP 65 poor 9 78 40 28 2.4-13.8 9083/8730=19...(5) HA PRO 12 - HB2 TYR 27 far 2 32 5 - 3.3-23.6 HB THR 18 - HB2 TYR 27 far 2 32 5 - 3.6-22.7 HB THR 18 - HB3 ASP 65 far 0 60 0 - 8.1-21.0 HA TYR 70 - HB3 ASP 65 far 0 60 0 - 8.3-10.1 HA ASN 96 - HB2 TYR 27 far 0 44 0 - 8.3-17.2 HA PRO 12 - HB3 ASP 65 far 0 60 0 - 9.1-20.3 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (2.47, 3.04, 38.94 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 + HB2 TYR 27 OK 37 50 85 86 2.5-6.4 8049/1.8=44, ~8050=34...(8) HG3 GLU 28 - HB3 ASP 65 poor 17 87 20 - 4.3-10.6 HB2 ASP 65 - HB2 TYR 27 poor 16 65 25 - 3.0-11.0 Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (3.04, 3.04, 38.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 50 50 - 100 Peak 1871 from cnoeabs.peaks (7.64, 3.82, 56.99 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.8-2.9 2.8=100 H LEU 97 - HA LEU 66 far 0 95 0 - 6.6-12.7 H LYS 93 - HA LEU 66 far 0 89 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.82, 3.82, 56.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 66 + HA LEU 66 OK 100 100 - 100 Peak 1873 from cnoeabs.peaks (1.57, 3.82, 56.99 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 124 - HA LEU 66 far 0 99 0 - 7.4-14.3 HB3 LEU 79 - HA LEU 66 far 0 81 0 - 8.7-13.0 HB2 LEU 79 - HA LEU 66 far 0 71 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (1.45, 3.82, 56.99 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 114 - HA LEU 66 far 0 96 0 - 8.9-11.0 HB3 LYS 123 - HA LEU 66 far 0 100 0 - 9.0-14.4 HG12 ILE 91 - HA LEU 66 far 0 68 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (1.72, 3.82, 56.99 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-3.8 3.7=100 HB3 LEU 95 - HA LEU 66 poor 16 81 20 - 3.8-10.4 Violated in 0 structures by 0.00 A. Peak 1876 from cnoeabs.peaks (0.57, 3.82, 56.99 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 66 + HA LEU 66 OK 100 100 100 100 1.5-2.5 1907=100, 1906/2.8=60...(23) QD1 ILE 56 + HA LEU 66 OK 66 81 95 87 2.7-7.1 6641/2.8=24, 1919/4.0=22...(16) QD1 ILE 58 - HA LEU 66 far 0 87 0 - 7.1-10.4 QG1 VAL 71 - HA LEU 66 far 0 99 0 - 7.6-8.8 QG2 ILE 58 - HA LEU 66 far 0 100 0 - 9.2-11.7 QD1 LEU 132 - HA LEU 66 far 0 97 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1877 from cnoeabs.peaks (0.67, 3.82, 56.99 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.2-3.9 4.0=100 QD2 LEU 39 + HA LEU 66 OK 100 100 100 100 3.6-5.7 11496/3.0=70...(27) HB3 LEU 116 - HA LEU 66 poor 19 97 20 - 5.4-7.8 QD1 ILE 83 - HA LEU 66 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (8.63, 3.82, 56.99 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.1-4.0 6660/3.6=66...(15) H ILE 56 - HA LEU 66 far 0 68 0 - 7.7-11.5 H LEU 42 - HA LEU 66 far 0 100 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (1.38, 3.82, 56.99 ppm; 4.52 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.1-3.9 1.8/1881=73, 3.2/8462=69...(21) HG LEU 116 + HA LEU 66 OK 85 85 100 100 4.0-5.6 2.1/9372=82, 2.1/9375=62...(22) HB3 LEU 39 + HA LEU 66 OK 34 99 35 98 4.6-9.5 3.2/8117=42, ~11496=34...(27) HB2 ARG 35 - HA LEU 66 far 4 81 5 - 5.7-11.4 HG2 LYS 24 - HA LEU 66 far 3 63 5 - 5.6-13.8 HD2 LYS 114 - HA LEU 66 far 0 73 0 - 7.5-12.9 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (1.90, 3.82, 56.99 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.99: * HB3 LEU 69 + HA LEU 66 OK 99 100 100 99 1.9-5.0 3.2/8462=62, 4.0/1879=46...(23) HB3 GLN 111 - HA LEU 66 poor 17 99 25 67 4.9-7.7 9890/1907=24...(11) HB2 LYS 24 - HA LEU 66 far 5 100 5 - 5.2-12.3 QE MET 68 - HA LEU 66 far 0 100 0 - 6.7-7.4 HB2 MET 59 - HA LEU 66 far 0 93 0 - 8.6-11.4 HG3 PRO 12 - HA LEU 66 far 0 87 0 - 9.7-22.2 HB3 LYS 93 - HA LEU 66 far 0 93 0 - 9.9-15.1 Violated in 3 structures by 0.06 A. Peak 1883 from cnoeabs.peaks (3.82, 1.57, 43.18 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 68 + HB2 LEU 66 OK 81 87 100 93 7.1-7.9 10195/4.4=46, ~6663=40...(8) HD2 PRO 118 - HB2 LEU 66 far 0 100 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (1.57, 1.57, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB2 LEU 66 OK 100 100 - 100 Peak 1885 from cnoeabs.peaks (1.45, 1.57, 43.18 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 123 - HB2 LEU 66 far 0 100 0 - 6.8-13.4 HB3 LYS 114 - HB2 LEU 66 far 0 96 0 - 8.9-10.9 HG LEU 126 - HB2 LEU 66 far 0 96 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (1.72, 1.57, 43.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 95 - HB2 LEU 66 far 4 81 5 - 6.2-12.6 HD2 LYS 36 - HB2 LEU 66 far 0 99 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (0.57, 1.57, 43.18 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 ILE 56 + HB2 LEU 66 OK 76 81 95 100 2.5-7.2 10595/11465=43...(26) QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 7.6-9.5 QD1 ILE 58 - HB2 LEU 66 far 0 87 0 - 8.2-11.5 QD1 LEU 132 - HB2 LEU 66 far 0 97 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1888 from cnoeabs.peaks (0.67, 1.57, 43.18 ppm; 4.00 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 39 + HB2 LEU 66 OK 100 100 100 100 1.7-4.0 11496=97, 11497/1.8=64...(48) HB3 LEU 116 + HB2 LEU 66 OK 39 97 40 100 4.6-7.5 3.2/11090=55, ~10690=37...(39) QD1 ILE 83 - HB2 LEU 66 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (3.82, 1.45, 43.18 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 68 - HB3 LEU 66 far 0 87 0 - 7.3-8.1 HD2 PRO 118 - HB3 LEU 66 far 0 100 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (1.57, 1.45, 43.18 ppm; 4.22 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 124 - HB3 LEU 66 far 0 99 0 - 6.4-13.7 HG3 ARG 55 - HB3 LEU 66 far 0 71 0 - 8.6-15.4 HG3 LYS 36 - HB3 LEU 66 far 0 76 0 - 8.7-12.1 HG2 ARG 55 - HB3 LEU 66 far 0 65 0 - 8.7-14.9 HB3 LEU 79 - HB3 LEU 66 far 0 81 0 - 9.3-14.6 HB2 LEU 79 - HB3 LEU 66 far 0 71 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1893 from cnoeabs.peaks (1.45, 1.45, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB3 LEU 66 OK 100 100 - 100 Peak 1894 from cnoeabs.peaks (1.72, 1.45, 43.18 ppm; 6.57 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 95 - HB3 LEU 66 far 12 81 15 - 6.6-12.4 HD2 LYS 36 - HB3 LEU 66 far 0 99 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (0.57, 1.45, 43.18 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 ILE 56 + HB3 LEU 66 OK 76 81 95 100 1.7-6.7 1919/3.1=40, 1903/2.9=36...(31) QD1 ILE 58 - HB3 LEU 66 far 0 87 0 - 6.9-10.4 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 8.2-9.8 QG2 ILE 58 - HB3 LEU 66 far 0 100 0 - 9.5-12.8 QD1 LEU 132 - HB3 LEU 66 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (0.67, 1.45, 43.18 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.0-2.9 3.1=100 QD2 LEU 39 + HB3 LEU 66 OK 100 100 100 100 1.5-4.7 11496/1.8=79, 11497=67...(50) HB3 LEU 116 - HB3 LEU 66 poor 19 97 20 - 4.4-8.0 QD1 ILE 83 - HB3 LEU 66 far 0 99 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (7.64, 1.72, 26.41 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-4.3 6640=100, 1906/2.1=90...(19) H LEU 97 - HG LEU 66 far 0 95 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (3.82, 1.72, 26.41 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 2.5-3.8 3.7=100 HA MET 68 - HG LEU 66 far 0 87 0 - 8.6-9.8 HA THR 110 - HG LEU 66 far 0 97 0 - 8.9-12.5 HD2 PRO 118 - HG LEU 66 far 0 100 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (1.57, 1.72, 26.41 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 55 - HG LEU 66 far 11 71 15 - 7.2-13.3 HG3 ARG 124 - HG LEU 66 far 5 99 5 - 8.0-16.4 HG2 ARG 55 - HG LEU 66 far 3 65 5 - 7.9-12.9 HG3 LYS 36 - HG LEU 66 far 0 76 0 - 8.4-14.4 HB2 LEU 79 - HG LEU 66 far 0 71 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (1.45, 1.72, 26.41 ppm; 5.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 114 - HG LEU 66 far 5 96 5 - 7.1-11.2 HB3 LYS 123 - HG LEU 66 far 0 100 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (1.72, 1.72, 26.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 Peak 1903 from cnoeabs.peaks (0.57, 1.72, 26.41 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG LEU 66 OK 80 81 100 99 1.4-5.2 1919/2.1=40...(27) QD1 ILE 58 - HG LEU 66 far 0 87 0 - 6.2-9.8 QG2 ILE 58 - HG LEU 66 far 0 100 0 - 8.5-12.4 QG1 VAL 71 - HG LEU 66 far 0 99 0 - 9.1-11.2 QD1 LEU 132 - HG LEU 66 far 0 97 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (0.67, 1.72, 26.41 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 95 100 95 100 1.7-5.7 11496/2.9=58...(41) HB3 LEU 116 - HG LEU 66 far 15 97 15 - 4.3-7.9 QD1 ILE 83 - HG LEU 66 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (7.64, 0.57, 21.20 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 66 + QD1 LEU 66 OK 99 100 100 99 2.1-4.0 6640/2.1=68, 2.8/1907=65...(16) H LEU 97 - QD1 LEU 66 far 0 95 0 - 5.8-11.5 H LYS 93 - QD1 LEU 66 far 0 89 0 - 8.8-11.8 Violated in 4 structures by 0.04 A. Peak 1907 from cnoeabs.peaks (3.82, 0.57, 21.20 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.99: * HA LEU 66 + QD1 LEU 66 OK 99 100 100 99 1.5-2.5 1876=63, 2.8/1906=45...(23) HA THR 110 - QD1 LEU 66 far 0 97 0 - 6.7-8.9 HA MET 68 - QD1 LEU 66 far 0 87 0 - 6.9-8.1 HD2 PRO 118 - QD1 LEU 66 far 0 100 0 - 7.6-11.2 HA ALA 104 - QD1 LEU 66 far 0 90 0 - 8.6-10.3 HA GLN 47 - QD1 LEU 66 far 0 65 0 - 8.8-12.3 HA LEU 72 - QD1 LEU 66 far 0 71 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (1.57, 0.57, 21.20 ppm; 3.41 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 HG3 ARG 55 - QD1 LEU 66 far 0 71 0 - 6.9-10.4 HG3 ARG 124 - QD1 LEU 66 far 0 99 0 - 7.5-13.0 HB3 LEU 79 - QD1 LEU 66 far 0 81 0 - 7.8-12.4 HG2 ARG 109 - QD1 LEU 66 far 0 99 0 - 7.9-11.5 HB2 LEU 79 - QD1 LEU 66 far 0 71 0 - 7.9-11.3 HG2 ARG 55 - QD1 LEU 66 far 0 65 0 - 8.0-10.2 HG2 ARG 145 - QD1 LEU 66 far 0 100 0 - 8.0-23.1 HG3 ARG 109 - QD1 LEU 66 far 0 99 0 - 8.6-10.9 HG3 LYS 36 - QD1 LEU 66 far 0 76 0 - 8.8-12.7 HG3 ARG 145 - QD1 LEU 66 far 0 100 0 - 9.3-22.3 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (1.45, 0.57, 21.20 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 96 0 - 5.3-7.5 HB3 LYS 123 - QD1 LEU 66 far 0 100 0 - 8.3-12.8 HG12 ILE 91 - QD1 LEU 66 far 0 68 0 - 9.0-11.3 HG LEU 126 - QD1 LEU 66 far 0 96 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1910 from cnoeabs.peaks (1.72, 0.57, 21.20 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD1 LEU 66 far 4 81 5 - 4.1-10.2 HB3 ARG 109 - QD1 LEU 66 far 0 100 0 - 7.8-10.3 HB ILE 58 - QD1 LEU 66 far 0 76 0 - 7.9-10.7 HD2 LYS 36 - QD1 LEU 66 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (0.57, 0.57, 21.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 1912 from cnoeabs.peaks (0.67, 0.57, 21.20 ppm; 2.53 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 39 + QD1 LEU 66 OK 67 100 75 89 2.5-5.7 11496/3.1=21...(30) HB3 LEU 116 - QD1 LEU 66 far 5 97 5 - 4.0-6.2 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (7.29, 0.57, 21.20 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * H PHE 67 + QD1 LEU 66 OK 100 100 100 100 3.9-4.9 6650/2.1=68, 3.6/1907=64...(21) QD TYR 115 + QD1 LEU 66 OK 92 92 100 100 1.6-3.5 2.2/9903=59, 2.5/9858=58...(26) H ARG 35 - QD1 LEU 66 far 0 83 0 - 6.5-10.8 H ASP 30 - QD1 LEU 66 far 0 89 0 - 8.9-11.9 QE PHE 106 - QD1 LEU 66 far 0 98 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (7.64, 0.67, 24.82 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.6-4.4 1906/2.1=81, 6640/2.1=80...(18) H LEU 97 - QD2 LEU 66 far 0 95 0 - 6.6-13.8 H GLU 122 - QD2 LEU 66 far 0 100 0 - 9.1-13.3 Violated in 12 structures by 0.14 A. Peak 1915 from cnoeabs.peaks (3.82, 0.67, 24.82 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-3.9 4.0=100 HD2 PRO 118 - QD2 LEU 66 far 0 100 0 - 6.8-11.6 HA MET 68 - QD2 LEU 66 far 0 87 0 - 7.3-8.7 HA GLN 47 - QD2 LEU 66 far 0 65 0 - 8.1-13.2 HA THR 110 - QD2 LEU 66 far 0 97 0 - 8.3-10.7 HA ALA 104 - QD2 LEU 66 far 0 90 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (1.57, 0.67, 24.82 ppm; 3.42 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 124 - QD2 LEU 66 far 0 99 0 - 6.3-12.9 HG3 ARG 55 - QD2 LEU 66 far 0 71 0 - 6.4-10.4 HG2 ARG 55 - QD2 LEU 66 far 0 65 0 - 6.7-10.6 HG2 ARG 145 - QD2 LEU 66 far 0 100 0 - 8.3-24.1 HG3 LYS 36 - QD2 LEU 66 far 0 76 0 - 8.3-11.4 HB2 LEU 79 - QD2 LEU 66 far 0 71 0 - 8.4-11.3 HB3 LEU 79 - QD2 LEU 66 far 0 81 0 - 8.6-12.4 HG3 ARG 145 - QD2 LEU 66 far 0 100 0 - 9.7-23.5 HG2 ARG 109 - QD2 LEU 66 far 0 99 0 - 9.9-12.5 HD2 LYS 61 - QD2 LEU 66 far 0 76 0 - 9.9-17.9 HG3 ARG 109 - QD2 LEU 66 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (1.45, 0.67, 24.82 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.0-2.9 3.1=100 HB3 LYS 114 - QD2 LEU 66 far 0 96 0 - 5.5-8.8 HB3 LYS 123 - QD2 LEU 66 far 0 100 0 - 6.5-11.3 HG LEU 126 - QD2 LEU 66 far 0 96 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (1.72, 0.67, 24.82 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD2 LEU 66 far 0 81 0 - 6.3-12.3 HB ILE 58 - QD2 LEU 66 far 0 76 0 - 8.5-12.5 HD2 LYS 36 - QD2 LEU 66 far 0 99 0 - 9.2-12.2 HB2 ARG 49 - QD2 LEU 66 far 0 89 0 - 9.7-15.0 HB3 ARG 109 - QD2 LEU 66 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (0.57, 0.67, 24.82 ppm; 2.73 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 ILE 56 + QD2 LEU 66 OK 70 81 100 87 1.7-3.7 3.1/9901=18, 4.2/8400=15...(28) QD1 ILE 58 - QD2 LEU 66 far 0 87 0 - 6.0-9.3 QG2 ILE 58 - QD2 LEU 66 far 0 100 0 - 7.7-11.0 QD1 LEU 132 - QD2 LEU 66 far 0 97 0 - 8.2-10.6 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1920 from cnoeabs.peaks (0.67, 0.67, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1921 from cnoeabs.peaks (7.29, 0.67, 24.82 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 3.5-4.8 6650/2.1=80, 6649/3.1=64...(19) QD TYR 115 + QD2 LEU 66 OK 92 92 100 100 1.6-4.9 2.2/11522=62, ~9903=48...(35) H ARG 35 - QD2 LEU 66 far 4 83 5 - 4.5-10.8 H ASP 30 - QD2 LEU 66 far 0 89 0 - 7.4-12.1 HZ2 TRP 17 - QD2 LEU 66 far 0 99 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (7.29, 4.19, 58.85 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + HA PHE 67 OK 100 100 100 100 2.5-2.8 2.8=100 H ARG 35 - HA PHE 67 poor 17 83 20 - 4.0-10.8 H ASP 30 - HA PHE 67 far 4 89 5 - 5.2-12.1 QD TYR 115 - HA PHE 67 far 0 92 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (4.19, 4.19, 58.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 67 + HA PHE 67 OK 100 100 - 100 Peak 1924 from cnoeabs.peaks (3.04, 4.19, 58.85 ppm; 4.49 A): 2 out of 9 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 65 + HA PHE 67 OK 31 100 35 88 5.1-7.4 ~8398=36, 6654/2.8=33...(13) HE2 LYS 34 - HA PHE 67 poor 19 95 35 57 2.0-16.7 ~11234=15, 3.7/10469=9...(18) HE3 LYS 34 - HA PHE 67 poor 18 89 35 59 1.8-16.8 ~11234=15, 3.7/10469=9...(19) HD3 ARG 35 - HA PHE 67 poor 14 68 20 - 4.2-11.2 HB3 ASP 30 - HA PHE 67 far 0 68 0 - 6.1-14.5 HB2 TYR 27 - HA PHE 67 far 0 87 0 - 6.2-13.0 HE3 LYS 36 - HA PHE 67 far 0 65 0 - 8.5-13.6 HE2 LYS 36 - HA PHE 67 far 0 68 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (2.95, 4.19, 58.85 ppm; 4.18 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 67 + HA PHE 67 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 71 + HA PHE 67 OK 21 83 30 87 4.8-6.9 2.9/6718=40, 3.2/8507=26...(13) HB3 TYR 27 - HA PHE 67 far 4 89 5 - 5.0-12.9 HB2 ASP 30 - HA PHE 67 far 0 68 0 - 6.8-13.7 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 8.3-12.5 HE3 LYS 93 - HA PHE 67 far 0 96 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (6.82, 4.19, 58.85 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + HA PHE 67 OK 100 100 100 100 2.2-3.3 3.7=100 HD21 ASN 96 - HA PHE 67 far 5 90 5 - 4.9-18.8 Violated in 0 structures by 0.00 A. Peak 1929 from cnoeabs.peaks (7.07, 4.19, 58.85 ppm; 4.19 A): 3 out of 3 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 QD TYR 70 + HA PHE 67 OK 86 97 95 93 1.8-6.2 4.4/6700=41, 2.6/1932=29...(18) QE PHE 67 + HA PHE 67 OK 76 95 100 81 4.5-5.2 5.6=41, ~6656=40...(11) Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (7.49, 4.19, 58.85 ppm; 5.55 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-4.5 6700=100, 6678/3.6=77...(20) HE22 GLN 25 - HA PHE 67 far 0 97 0 - 8.7-13.7 H LEU 126 - HA PHE 67 far 0 60 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (3.15, 4.19, 58.85 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HA PHE 67 OK 100 100 100 100 3.4-6.5 6711/6700=83...(15) HA LEU 39 + HA PHE 67 OK 62 99 70 89 4.2-9.7 3.9/8413=71...(12) HA LEU 79 - HA PHE 67 far 0 73 0 - 9.7-12.4 Violated in 1 structures by 0.03 A. Peak 1932 from cnoeabs.peaks (2.73, 4.19, 58.85 ppm; 5.70 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 2.6-5.6 6712/6700=81...(19) HB2 PHE 38 + HA PHE 67 OK 95 100 95 100 3.3-7.9 2.6/9868=96, 4.5/8396=77...(17) HB3 GLU 120 - HA PHE 67 far 15 100 15 - 5.0-11.7 HB2 ASN 96 - HA PHE 67 far 0 98 0 - 7.6-15.5 HB3 MET 46 - HA PHE 67 far 0 99 0 - 9.3-15.0 HB3 ASP 40 - HA PHE 67 far 0 71 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (7.29, 3.04, 38.31 ppm; 5.16 A): 2 out of 10 assignments used, quality = 1.00: * H PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.5-3.2 3.7=100 H ARG 35 + HB2 PHE 67 OK 71 83 95 90 3.6-8.6 ~9778=43, ~9803=38...(23) H ASP 30 - HB2 PHE 67 poor 16 89 40 46 3.8-10.5 6135/8063=20...(6) H PHE 67 - HB2 TYR 27 poor 8 31 25 - 3.8-11.1 H ASP 30 - HB2 TYR 27 far 4 24 15 - 5.9-8.8 H ARG 35 - HB2 TYR 27 far 2 21 10 - 5.9-11.1 QD TYR 115 - HB2 TYR 27 far 0 25 0 - 7.0-15.0 HZ2 TRP 17 - HB2 TYR 27 far 0 30 0 - 8.2-22.1 HZ2 TRP 17 - HB2 PHE 67 far 0 99 0 - 8.9-25.7 QD TYR 115 - HB2 PHE 67 far 0 92 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (4.19, 3.04, 38.31 ppm; 5.91 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 38 + HB2 PHE 67 OK 42 71 60 100 4.6-10.9 ~8107=64, ~9868=59...(14) HA PHE 67 - HB2 TYR 27 far 2 31 5 - 6.2-13.0 HA LEU 64 - HB2 PHE 67 far 0 76 0 - 7.7-11.3 HG1 THR 74 - HB2 PHE 67 far 0 73 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (3.04, 3.04, 38.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 67 + HB2 PHE 67 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 23 23 - 100 Peak 1936 from cnoeabs.peaks (2.95, 3.04, 38.31 ppm; 4.43 A): 2 out of 14 assignments used, quality = 1.00: * HB3 PHE 67 + HB2 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 + HB2 TYR 27 OK 24 24 100 100 1.8-1.8 1.8=100 HB3 TYR 27 - HB2 PHE 67 far 9 89 10 - 4.3-11.1 HB2 ASP 30 - HB2 PHE 67 far 3 68 5 - 5.3-12.1 HB3 PHE 67 - HB2 TYR 27 far 2 31 5 - 4.9-10.6 HA VAL 71 - HB2 PHE 67 far 0 83 0 - 6.3-8.5 HB2 TYR 115 - HB2 TYR 27 far 0 31 0 - 7.9-16.8 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.0-13.5 HE2 LYS 61 - HB2 TYR 27 far 0 24 0 - 9.1-19.7 HE3 LYS 93 - HB2 PHE 67 far 0 96 0 - 9.2-16.2 HB2 HIS 14 - HB2 PHE 67 far 0 65 0 - 9.6-23.8 HE3 LYS 93 - HB2 TYR 27 far 0 27 0 - 9.6-22.2 HE2 LYS 93 - HB2 PHE 67 far 0 100 0 - 9.6-16.8 HE3 LYS 61 - HB2 TYR 27 far 0 24 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (6.82, 3.04, 38.31 ppm; 5.10 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.3-2.8 2.6=100 HD21 ASN 96 - HB2 PHE 67 far 5 90 5 - 5.5-19.2 QD PHE 67 - HB2 TYR 27 far 2 31 5 - 5.8-11.4 HD21 ASN 96 - HB2 TYR 27 far 0 24 0 - 9.4-19.0 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (7.07, 3.04, 38.31 ppm; 4.64 A): 3 out of 7 assignments used, quality = 1.00: * H MET 68 + HB2 PHE 67 OK 100 100 100 100 2.1-4.2 4.4=100 QE PHE 67 + HB2 PHE 67 OK 95 95 100 100 4.4-4.5 4.4=100 QD TYR 70 + HB2 PHE 67 OK 76 97 85 93 3.7-8.2 6659/3.7=25, ~1931=24...(19) H MET 68 - HB2 TYR 27 far 2 31 5 - 5.9-11.2 HD1 TRP 17 - HB2 TYR 27 far 0 24 0 - 6.8-19.9 QD TYR 70 - HB2 TYR 27 far 0 28 0 - 7.5-16.2 QE PHE 67 - HB2 TYR 27 far 0 26 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (7.29, 2.95, 38.31 ppm; 5.23 A): 4 out of 10 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.1-2.8 3.7=100 QE PHE 106 + HB2 PHE 106 OK 73 73 100 100 4.4-4.4 4.4=100 H ARG 35 + HB3 PHE 67 OK 60 83 85 85 4.2-8.1 ~9778=44, ~9803=39...(10) H ASP 30 + HB3 PHE 67 OK 25 89 55 51 3.0-9.1 4.8/10536=18...(7) H PHE 67 - HB3 TYR 27 poor 15 33 45 - 2.7-11.1 H ARG 35 - HB3 TYR 27 poor 12 23 50 - 4.6-10.4 H ASP 30 - HB3 TYR 27 far 4 25 15 - 5.4-9.2 QD TYR 115 - HB3 TYR 27 far 1 27 5 - 6.6-14.4 HZ2 TRP 17 - HB3 TYR 27 far 0 32 0 - 9.2-22.9 QD TYR 115 - HB3 PHE 67 far 0 92 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (4.19, 2.95, 38.31 ppm; 5.78 A): 1 out of 10 assignments used, quality = 1.00: * HA PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.4-3.0 3.0=100 HA PHE 38 - HB3 PHE 67 poor 18 71 25 - 5.4-11.5 HA THR 102 - HB2 PHE 106 poor 17 55 40 78 5.4-8.2 10186/10149=50...(3) HA PHE 67 - HB3 TYR 27 far 3 33 10 - 5.0-12.9 HA LEU 64 - HB3 TYR 27 far 3 20 15 - 6.7-11.8 HA ILE 101 - HB2 PHE 106 far 0 59 0 - 8.2-10.6 HA LEU 64 - HB3 PHE 67 far 0 76 0 - 8.3-9.8 HA TRP 88 - HB2 PHE 106 far 0 49 0 - 9.3-10.8 HA PHE 43 - HB3 TYR 27 far 0 33 0 - 9.5-17.9 HG1 THR 74 - HB3 PHE 67 far 0 73 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (3.04, 2.95, 38.31 ppm; 3.73 A): 4 out of 17 assignments used, quality = 1.00: * HB2 PHE 67 + HB3 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 65 + HB3 PHE 67 OK 53 100 80 66 3.6-5.8 6654/6655=22...(14) HB2 TYR 27 + HB3 TYR 27 OK 25 25 100 100 1.8-1.8 1.8=100 HE2 LYS 34 + HB3 PHE 67 OK 20 95 60 35 1.9-14.2 3.7/1192=7, 1924/3.0=5...(13) HE3 LYS 34 - HB3 PHE 67 poor 16 89 50 36 2.5-14.3 3.7/1192=7, 1924/3.0=5...(14) HD3 ARG 35 - HB3 PHE 67 poor 14 68 20 - 2.9-9.7 HB3 ASP 65 - HB3 TYR 27 poor 8 33 25 - 2.3-10.2 HB3 ASP 30 - HB3 PHE 67 far 7 68 10 - 4.6-11.7 HB2 TYR 27 - HB3 PHE 67 far 4 87 5 - 4.9-10.6 HB2 PHE 67 - HB3 TYR 27 far 2 33 5 - 4.3-11.1 HE3 LYS 34 - HB3 TYR 27 far 1 25 5 - 4.9-14.1 HE2 LYS 34 - HB3 TYR 27 far 0 28 0 - 5.7-14.7 HB3 TRP 88 - HB2 PHE 106 far 0 45 0 - 6.8-8.4 HE3 LYS 86 - HB2 PHE 106 far 0 53 0 - 7.0-11.3 HE2 LYS 36 - HB3 PHE 67 far 0 68 0 - 7.3-12.3 HE3 LYS 36 - HB3 PHE 67 far 0 65 0 - 7.4-12.0 HE2 LYS 86 - HB2 PHE 106 far 0 51 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (2.95, 2.95, 38.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 67 + HB3 PHE 67 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 25 25 - 100 Peak 1945 from cnoeabs.peaks (6.82, 2.95, 38.31 ppm; 5.23 A): 1 out of 6 assignments used, quality = 1.00: * QD PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.3-2.8 2.6=100 QD PHE 67 - HB3 TYR 27 poor 12 33 35 - 5.8-10.4 HD21 ASN 96 - HB3 PHE 67 far 9 90 10 - 4.1-17.6 HD21 ASN 96 - HB2 PHE 106 far 3 64 5 - 6.2-20.2 HZ2 TRP 88 - HB2 PHE 106 far 0 76 0 - 8.4-10.6 HD21 ASN 96 - HB3 TYR 27 far 0 26 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (7.07, 2.95, 38.31 ppm; 6.08 A): 3 out of 7 assignments used, quality = 1.00: * H MET 68 + HB3 PHE 67 OK 100 100 100 100 2.0-4.0 4.4=100 QE PHE 67 + HB3 PHE 67 OK 95 95 100 100 4.4-4.5 4.4=100 QD TYR 70 + HB3 PHE 67 OK 86 97 90 99 4.5-8.5 ~1931=44, ~1932=39...(17) H MET 68 - HB3 TYR 27 poor 10 33 30 - 5.4-10.4 QD TYR 70 - HB3 TYR 27 far 1 30 5 - 6.2-15.0 QE PHE 67 - HB3 TYR 27 far 1 28 5 - 7.6-12.3 HD1 TRP 17 - HB3 TYR 27 far 1 26 5 - 7.2-21.1 Violated in 0 structures by 0.00 A. Peak 1949 from cnoeabs.peaks (7.07, 3.84, 55.33 ppm; 4.04 A): 3 out of 3 assignments used, quality = 1.00: * H MET 68 + HA MET 68 OK 100 100 100 100 2.8-2.9 2.9=100 QE PHE 67 + HA MET 68 OK 89 95 100 94 2.8-4.8 ~6668=36, 8523/8506=23...(17) QD TYR 70 + HA MET 68 OK 52 97 65 83 3.8-7.4 5.0/6719=41...(11) Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (3.84, 3.84, 55.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 68 + HA MET 68 OK 100 100 - 100 HA ALA 104 + HA ALA 104 OK 86 86 - 100 Peak 1951 from cnoeabs.peaks (1.66, 3.84, 55.33 ppm; 3.70 A): 4 out of 16 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.8-3.0 3.0=100 HB VAL 71 + HA MET 68 OK 100 100 100 100 1.7-3.0 2.1/8506=82, 2.1/8438=66...(24) HB2 LEU 95 + HA MET 68 OK 37 100 40 93 4.2-10.0 1977/3.7=17, 6685/3.6=14...(37) HG LEU 97 + HA ALA 104 OK 34 61 75 76 2.3-9.0 ~3226=16, ~9201=14...(16) HB3 LEU 26 - HA MET 68 far 7 68 10 - 3.9-10.7 HB2 PRO 57 - HA ALA 104 far 0 78 0 - 5.4-9.9 HG LEU 26 - HA MET 68 far 0 65 0 - 5.7-10.8 HD3 LYS 93 - HA MET 68 far 0 97 0 - 6.0-12.9 HB2 LEU 95 - HA ALA 104 far 0 85 0 - 6.3-11.7 HG2 ARG 124 - HA MET 68 far 0 100 0 - 6.3-10.4 HD3 LYS 93 - HA ALA 104 far 0 80 0 - 6.7-15.0 HD2 LYS 93 - HA MET 68 far 0 90 0 - 7.1-14.5 HG2 ARG 89 - HA ALA 104 far 0 85 0 - 7.2-11.4 HD2 LYS 93 - HA ALA 104 far 0 72 0 - 7.7-14.8 HB2 ARG 145 - HA ALA 104 far 0 83 0 - 8.2-23.9 HG LEU 97 - HA MET 68 far 0 78 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (1.82, 3.84, 55.33 ppm; 3.68 A): 2 out of 10 assignments used, quality = 1.00: * HB3 MET 68 + HA MET 68 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 72 + HA MET 68 OK 36 92 40 98 2.5-7.2 3.4/9874=40, 3.2/2142=29...(38) HB3 LYS 24 - HA MET 68 poor 14 68 20 - 4.0-13.0 HB2 ARG 124 - HA MET 68 far 0 78 0 - 6.6-11.3 HB3 LYS 24 - HA ALA 104 far 0 52 0 - 6.6-19.2 HD3 LYS 86 - HA ALA 104 far 0 59 0 - 8.2-13.5 HB2 MET 11 - HA ALA 104 far 0 83 0 - 8.5-22.7 HB2 LYS 93 - HA MET 68 far 0 85 0 - 9.0-12.2 HB2 LYS 93 - HA ALA 104 far 0 67 0 - 9.1-12.9 HB3 LEU 126 - HA MET 68 far 0 89 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (2.43, 3.84, 55.33 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-4.1 3.7=100 HG2 MET 11 - HA ALA 104 far 0 81 0 - 7.0-21.3 HG3 GLN 25 - HA MET 68 far 0 60 0 - 7.7-12.4 HB3 PRO 33 - HA MET 68 far 0 100 0 - 8.6-16.3 HG3 GLU 28 - HA MET 68 far 0 73 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 1954 from cnoeabs.peaks (2.54, 3.84, 55.33 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 2.2-3.9 3.7=100 HB2 ASP 13 - HA ALA 104 far 0 77 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (1.91, 3.84, 55.33 ppm; 3.94 A): 3 out of 17 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.4-2.9 8426/8506=66...(31) HB ILE 101 + HA ALA 104 OK 80 84 95 100 2.3-5.5 9199/2.1=64, 2.1/9169=52...(25) HB2 MET 59 + HA ALA 104 OK 30 78 50 77 4.1-9.2 4.2/10402=47...(11) HB2 LYS 24 - HA MET 68 poor 18 99 25 73 4.1-14.4 1989/3.7=16...(16) HB3 LEU 69 - HA MET 68 far 0 100 0 - 5.5-6.6 HG3 PRO 12 - HA ALA 104 far 0 72 0 - 6.5-18.9 HB2 LYS 24 - HA ALA 104 far 0 83 0 - 7.3-19.6 HG2 PRO 12 - HA ALA 104 far 0 67 0 - 7.4-18.0 HB3 ARG 89 - HA ALA 104 far 0 83 0 - 7.5-10.2 HB3 GLN 111 - HA ALA 104 far 0 82 0 - 7.7-9.7 HB3 LEU 69 - HA ALA 104 far 0 86 0 - 7.7-11.7 HB3 LYS 93 - HA MET 68 far 0 90 0 - 7.9-12.7 HB2 LYS 86 - HA ALA 104 far 0 82 0 - 8.0-11.1 HB2 GLN 62 - HA ALA 104 far 0 67 0 - 8.1-13.6 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 8.2-11.3 HB3 LYS 93 - HA ALA 104 far 0 72 0 - 8.9-11.9 HG13 ILE 83 - HA ALA 104 far 0 83 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (8.63, 3.84, 55.33 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from cnoeabs.peaks (8.30, 3.84, 55.33 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 71 + HA MET 68 OK 100 100 100 100 3.0-4.0 6719=100, 2092/8506=82...(22) H THR 99 - HA ALA 104 poor 14 72 20 - 4.2-8.9 H GLN 25 - HA MET 68 far 4 76 5 - 4.5-13.1 H LEU 64 - HA ALA 104 far 0 83 0 - 6.7-11.1 H LEU 39 - HA MET 68 far 0 68 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (1.67, 3.84, 55.33 ppm; 3.70 A): 4 out of 15 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 1.7-3.0 2.1/8506=82, 2.1/8438=66...(23) HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 97 + HA ALA 104 OK 40 69 75 77 2.3-9.0 ~3226=16, 3212/2.1=16...(17) HB2 LEU 95 + HA MET 68 OK 37 100 40 93 4.2-10.0 1977/3.7=17, 6685/3.6=14...(37) HB2 PRO 57 - HA ALA 104 far 0 72 0 - 5.4-9.9 HG LEU 26 - HA MET 68 far 0 76 0 - 5.7-10.8 HD3 LYS 93 - HA MET 68 far 0 92 0 - 6.0-12.9 HB2 LEU 95 - HA ALA 104 far 0 86 0 - 6.3-11.7 HG2 ARG 124 - HA MET 68 far 0 100 0 - 6.3-10.4 HD3 LYS 93 - HA ALA 104 far 0 74 0 - 6.7-15.0 HD2 LYS 93 - HA MET 68 far 0 96 0 - 7.1-14.5 HG2 ARG 89 - HA ALA 104 far 0 86 0 - 7.2-11.4 HD2 LYS 93 - HA ALA 104 far 0 78 0 - 7.7-14.8 HB2 ARG 145 - HA ALA 104 far 0 86 0 - 8.2-23.9 HG LEU 97 - HA MET 68 far 0 87 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (7.07, 1.66, 30.27 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HB2 MET 68 OK 100 100 100 100 2.1-3.3 3.6=100 QE PHE 67 - HB2 MET 68 poor 19 95 20 - 4.5-6.6 QD TYR 70 - HB2 MET 68 far 0 97 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (3.84, 1.66, 30.27 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 68 + HB2 MET 68 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 66 - HB2 MET 68 far 9 87 10 - 4.9-6.5 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.1-8.2 HA LYS 36 - HB2 MET 68 far 0 65 0 - 8.5-16.4 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (1.66, 1.66, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 68 + HB2 MET 68 OK 100 100 - 100 Peak 1962 from cnoeabs.peaks (1.82, 1.66, 30.27 ppm; 2.83 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 24 - HB2 MET 68 poor 15 68 35 61 3.6-11.8 1965=10, 1.8/1965=8...(20) HB3 LEU 72 - HB2 MET 68 far 9 92 10 - 3.5-8.3 HB2 LYS 93 - HB2 MET 68 far 0 85 0 - 6.7-11.0 HB2 ARG 124 - HB2 MET 68 far 0 78 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (2.43, 1.66, 30.27 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + HB2 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 - HB2 MET 68 far 0 60 0 - 6.0-10.2 HG3 GLU 28 - HB2 MET 68 far 0 73 0 - 6.8-13.2 HB3 PRO 33 - HB2 MET 68 far 0 100 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (2.54, 1.66, 30.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB2 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (1.91, 1.66, 30.27 ppm; 3.68 A): 3 out of 8 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 2.9-3.8 1996/2.9=69, 4.2=68...(20) HB3 LEU 69 + HB2 MET 68 OK 31 100 35 90 4.5-6.1 4.0/1966=39, 6676/3.6=15...(21) HB2 LYS 24 + HB2 MET 68 OK 29 99 35 85 2.2-13.0 1989/2.9=17...(24) HB3 LYS 93 - HB2 MET 68 far 0 90 0 - 6.6-11.4 HB2 MET 59 - HB2 MET 68 far 0 96 0 - 8.3-12.1 HB2 GLN 62 - HB2 MET 68 far 0 85 0 - 8.4-13.2 HB3 GLN 111 - HB2 MET 68 far 0 98 0 - 9.1-12.4 HG3 PRO 12 - HB2 MET 68 far 0 90 0 - 9.5-24.7 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (8.63, 1.66, 30.27 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 MET 68 OK 100 100 100 100 1.9-3.3 4.4=80, 1974/1.8=72...(24) Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (7.07, 1.82, 30.27 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.99: * H MET 68 + HB3 MET 68 OK 99 100 100 99 2.1-3.6 3.6=99 QE PHE 67 + HB3 MET 68 OK 37 95 45 88 3.9-6.7 ~8417=25, ~8415=22...(14) QD TYR 70 - HB3 MET 68 far 0 97 0 - 5.9-8.9 QD TYR 70 - HB VAL 80 far 0 84 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1968 from cnoeabs.peaks (3.84, 1.82, 30.27 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 68 + HB3 MET 68 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 SER 127 + HB VAL 80 OK 90 90 100 100 3.1-4.9 8747/2.1=71...(15) HA LEU 72 - HB3 MET 68 far 10 99 10 - 4.7-7.9 HA LEU 66 - HB3 MET 68 far 0 87 0 - 5.6-7.3 HD2 PRO 118 - HB VAL 80 far 0 81 0 - 7.8-13.2 HA GLN 133 - HB VAL 80 far 0 86 0 - 8.4-9.2 HA LYS 36 - HB3 MET 68 far 0 65 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (1.66, 1.82, 30.27 ppm; 2.76 A): 4 out of 15 assignments used, quality = 1.00: * HB2 MET 68 + HB3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 + HB2 ARG 141 OK 78 78 100 99 2.2-3.0 2.8=99 HB2 LEU 95 + HB3 MET 68 OK 37 100 45 83 2.0-10.1 1977/2.9=12, ~10942=9...(33) HB VAL 71 + HB3 MET 68 OK 34 100 35 96 3.2-5.5 2085/3.0=16, ~8506=15...(33) HD3 LYS 93 - HB3 MET 68 far 0 97 0 - 4.3-11.4 HB3 LEU 26 - HB3 MET 68 far 0 68 0 - 4.6-11.1 HG LEU 26 - HB3 MET 68 far 0 65 0 - 5.4-11.0 HD2 LYS 93 - HB3 MET 68 far 0 90 0 - 5.8-12.7 HG2 ARG 140 - HB2 ARG 141 far 0 98 0 - 6.5-8.2 HG13 ILE 136 - HB VAL 80 far 0 87 0 - 6.9-10.0 HG LEU 97 - HB3 MET 68 far 0 78 0 - 7.0-14.1 HB2 ARG 145 - HB2 ARG 141 far 0 98 0 - 8.3-14.2 HG2 ARG 124 - HB VAL 80 far 0 90 0 - 8.6-13.4 HG2 ARG 124 - HB3 MET 68 far 0 100 0 - 8.6-12.4 HB2 PRO 57 - HB3 MET 68 far 0 96 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (1.82, 1.82, 30.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB3 MET 68 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 88 88 - 100 Peak 1971 from cnoeabs.peaks (2.43, 1.82, 30.27 ppm; 3.71 A): 2 out of 10 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLU 131 + HB VAL 80 OK 54 84 65 100 3.3-6.5 9563/2.1=36, ~8751=33...(31) HB3 GLU 131 - HB VAL 80 far 6 62 10 - 5.2-6.1 HG3 GLN 25 - HB3 MET 68 far 0 60 0 - 5.4-11.8 HB3 PRO 118 - HB VAL 80 far 0 82 0 - 5.8-14.0 HG3 GLU 28 - HB3 MET 68 far 0 73 0 - 7.4-14.4 HG3 GLN 133 - HB2 ARG 141 far 0 96 0 - 8.3-14.1 HG2 GLN 133 - HB2 ARG 141 far 0 96 0 - 9.4-14.7 HG3 GLN 133 - HB VAL 80 far 0 85 0 - 9.5-11.2 HB3 PRO 33 - HB3 MET 68 far 0 100 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 1972 from cnoeabs.peaks (2.54, 1.82, 30.27 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB3 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (1.91, 1.82, 30.27 ppm; 4.11 A): 6 out of 16 assignments used, quality = 1.00: * QE MET 68 + HB3 MET 68 OK 100 100 100 100 1.6-3.5 4.2=95, 1996/2.9=80...(26) HB3 ARG 141 + HB2 ARG 141 OK 83 83 100 100 1.8-1.8 1.8=100 HB2 LYS 24 + HB3 MET 68 OK 37 99 40 93 2.0-14.8 11323=22, 1989/2.9=20...(25) HB3 LEU 132 + HB VAL 80 OK 34 75 45 100 4.7-7.1 9947/2.1=64, ~8754=58...(38) HB3 LEU 69 + HB3 MET 68 OK 33 100 35 94 4.7-6.7 4.0/1974=47, 3.0/2009=22...(26) HB2 ARG 140 + HB2 ARG 141 OK 30 80 55 69 4.3-7.0 7834/7841=50...(8) HB3 ARG 140 - HB2 ARG 141 far 13 90 15 - 5.4-7.1 HB3 LYS 93 - HB3 MET 68 far 0 90 0 - 5.9-10.9 HB2 PRO 118 - HB VAL 80 far 0 80 0 - 6.0-13.4 HG13 ILE 83 - HB VAL 80 far 0 88 0 - 7.5-8.4 HB2 GLN 62 - HB3 MET 68 far 0 85 0 - 8.5-14.4 HB ILE 136 - HB2 ARG 141 far 0 98 0 - 8.5-11.2 HB ILE 136 - HB VAL 80 far 0 89 0 - 8.6-10.8 HB2 MET 59 - HB3 MET 68 far 0 96 0 - 9.2-12.4 HG3 PRO 12 - HB3 MET 68 far 0 90 0 - 9.6-25.2 HB3 GLN 111 - HB3 MET 68 far 0 98 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (8.63, 1.82, 30.27 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 MET 68 OK 100 100 100 100 2.7-4.1 4.4=89, 1966/1.8=80...(24) Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (7.07, 2.43, 31.81 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 1.9-4.6 6674=100, 1983/1.8=71...(23) QE PHE 67 + HG2 MET 68 OK 51 95 55 97 2.5-6.5 2.2/8417=57, ~8415=33...(16) QE PHE 67 - HB3 PRO 33 far 4 88 5 - 3.5-14.2 HD1 TRP 17 - HG2 MET 11 far 0 78 0 - 5.7-12.8 QD TYR 70 - HG2 MET 68 far 0 97 0 - 6.0-10.1 QD TYR 70 - HB3 PRO 33 far 0 90 0 - 7.2-16.4 H MET 68 - HB3 PRO 33 far 0 96 0 - 8.1-14.0 Violated in 6 structures by 0.14 A. Peak 1976 from cnoeabs.peaks (3.84, 2.43, 31.81 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 2.5-4.1 3.7=100 HB2 SER 100 - HG2 MET 11 far 8 85 10 - 3.7-22.6 HA LEU 66 - HG2 MET 68 far 0 87 0 - 5.7-8.6 HA LEU 72 - HG2 MET 68 far 0 99 0 - 5.8-8.5 HA LYS 36 - HB3 PRO 33 far 0 59 0 - 6.8-10.1 HA ALA 104 - HG2 MET 11 far 0 91 0 - 7.0-21.3 HA MET 68 - HB3 PRO 33 far 0 96 0 - 8.6-16.3 HA LYS 36 - HG2 MET 68 far 0 65 0 - 9.3-16.9 HA THR 110 - HG2 MET 11 far 0 49 0 - 9.4-27.2 Violated in 1 structures by 0.01 A. Peak 1977 from cnoeabs.peaks (1.66, 2.43, 31.81 ppm; 3.45 A): 2 out of 21 assignments used, quality = 1.00: * HB2 MET 68 + HG2 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 95 + HG2 MET 68 OK 53 100 55 97 3.7-7.7 3.0/10942=35...(41) HB3 LEU 26 - HG2 MET 68 poor 14 68 20 - 2.4-10.1 HB VAL 71 - HG2 MET 68 far 10 100 10 - 4.6-5.9 HG LEU 26 - HG2 MET 68 far 10 65 15 - 4.3-11.0 HD2 LYS 93 - HG2 MET 11 far 8 78 10 - 4.5-26.8 HD3 LYS 93 - HG2 MET 68 far 5 97 5 - 4.4-12.1 HG LEU 97 - HG2 MET 11 far 3 66 5 - 4.7-18.1 HD3 LYS 93 - HG2 MET 11 far 0 85 0 - 5.2-25.5 HD2 LYS 93 - HG2 MET 68 far 0 90 0 - 5.6-12.9 HB2 PRO 57 - HG2 MET 11 far 0 84 0 - 6.0-19.3 HB2 ARG 145 - HG2 MET 11 far 0 89 0 - 6.9-35.6 HB3 LEU 26 - HB3 PRO 33 far 0 61 0 - 7.1-16.9 HB VAL 71 - HB3 PRO 33 far 0 95 0 - 7.8-18.3 HG LEU 26 - HB3 PRO 33 far 0 59 0 - 8.1-15.6 HB2 LEU 95 - HG2 MET 11 far 0 90 0 - 8.4-23.3 HG2 ARG 89 - HG2 MET 11 far 0 90 0 - 8.6-26.6 HG LEU 97 - HG2 MET 68 far 0 78 0 - 8.7-13.9 HG2 ARG 124 - HB3 PRO 33 far 0 96 0 - 9.3-24.4 HB2 MET 68 - HB3 PRO 33 far 0 96 0 - 9.6-15.9 HG2 ARG 124 - HG2 MET 68 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (1.82, 2.43, 31.81 ppm; 3.28 A): 3 out of 11 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 MET 11 + HG2 MET 11 OK 88 88 100 100 2.4-3.0 3.0=100 HB3 LYS 24 + HG2 MET 68 OK 27 68 50 80 1.8-12.7 3.0/11372=19, 1981=17...(19) HD3 LYS 36 - HB3 PRO 33 poor 19 96 30 68 3.6-7.1 9790/2.3=25, ~10615=10...(16) HB3 LEU 72 - HG2 MET 68 poor 18 92 20 - 3.8-8.4 HB2 LYS 93 - HG2 MET 68 far 0 85 0 - 6.2-11.0 HB2 LYS 93 - HG2 MET 11 far 0 72 0 - 6.4-23.8 HB3 LYS 24 - HG2 MET 11 far 0 56 0 - 7.1-25.0 HB2 ARG 124 - HG2 MET 68 far 0 78 0 - 9.7-14.5 HB3 MET 68 - HB3 PRO 33 far 0 96 0 - 9.7-16.8 HB2 ARG 124 - HB3 PRO 33 far 0 71 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (2.43, 2.43, 31.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG2 MET 68 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 95 95 - 100 HG2 MET 11 + HG2 MET 11 OK 86 86 - 100 Peak 1980 from cnoeabs.peaks (2.54, 2.43, 31.81 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 68 + HG2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 13 - HG2 MET 11 far 4 82 5 - 3.9-9.4 HB2 ASP 16 - HG2 MET 11 far 0 79 0 - 8.2-17.3 HG3 MET 68 - HB3 PRO 33 far 0 96 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (1.91, 2.43, 31.81 ppm; 3.43 A): 4 out of 19 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-3.4 3.3=100 HG2 PRO 12 + HG2 MET 11 OK 65 72 90 100 3.8-5.4 2.3/8014=32, 8019/3.9=29...(30) HG3 PRO 12 + HG2 MET 11 OK 50 78 65 100 3.4-6.5 2.3/8014=32, 1.8/32=26...(30) HB2 LYS 24 + HG2 MET 68 OK 38 99 45 85 1.7-13.2 3.0/11372=21...(25) HB3 LEU 69 - HG2 MET 68 far 5 100 5 - 4.6-8.3 HB2 GLN 62 - HG2 MET 11 far 4 72 5 - 4.1-14.9 HB ILE 101 - HG2 MET 11 far 0 89 0 - 5.0-19.9 HB3 LYS 93 - HG2 MET 68 far 0 90 0 - 5.1-11.9 HB3 LYS 93 - HG2 MET 11 far 0 78 0 - 5.6-24.4 QE MET 68 - HB3 PRO 33 far 0 96 0 - 6.2-13.7 HB2 MET 59 - HG2 MET 11 far 0 84 0 - 6.8-15.1 HB2 LYS 24 - HG2 MET 11 far 0 89 0 - 7.1-25.8 HB2 MET 59 - HG2 MET 68 far 0 96 0 - 7.9-13.6 HB3 ARG 89 - HG2 MET 11 far 0 89 0 - 8.0-25.7 HB2 GLN 62 - HG2 MET 68 far 0 85 0 - 8.5-13.4 HB3 GLN 111 - HG2 MET 11 far 0 87 0 - 8.9-21.4 HG3 PRO 12 - HG2 MET 68 far 0 90 0 - 9.2-26.1 HB2 ARG 89 - HG2 MET 11 far 0 56 0 - 9.6-26.3 HB3 GLN 111 - HG2 MET 68 far 0 98 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (8.63, 2.43, 31.81 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 3.0-5.2 1990/1.8=89, 1966/2.9=87...(26) H ILE 56 - HG2 MET 11 far 0 56 0 - 7.1-21.6 H LEU 42 - HB3 PRO 33 far 0 95 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (7.07, 2.54, 31.81 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * H MET 68 + HG3 MET 68 OK 100 100 100 100 2.0-4.6 6675=95, 6674/1.8=82...(24) QE PHE 67 + HG3 MET 68 OK 79 95 85 98 2.9-6.2 2.2/8415=51, ~8417=45...(15) QD TYR 70 - HG3 MET 68 far 0 97 0 - 6.3-9.5 HD1 TRP 17 - HG3 MET 68 far 0 90 0 - 9.9-21.3 Violated in 9 structures by 0.08 A. Peak 1984 from cnoeabs.peaks (3.84, 2.54, 31.81 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.9 3.7=100 HA LEU 72 + HG3 MET 68 OK 29 99 30 96 4.1-8.5 3.8/9912=45...(22) HA LEU 66 - HG3 MET 68 far 0 87 0 - 5.8-8.4 HA LYS 36 - HG3 MET 68 far 0 65 0 - 9.1-17.3 Violated in 2 structures by 0.01 A. Peak 1985 from cnoeabs.peaks (1.66, 2.54, 31.81 ppm; 3.34 A): 3 out of 9 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB VAL 71 + HG3 MET 68 OK 50 100 50 99 3.8-6.5 2.1/8434=36...(27) HB2 LEU 95 + HG3 MET 68 OK 43 100 45 95 3.2-8.4 3.1/10095=25...(40) HD3 LYS 93 - HG3 MET 68 far 14 97 15 - 3.5-13.2 HB3 LEU 26 - HG3 MET 68 poor 14 68 20 - 3.3-11.2 HG LEU 26 - HG3 MET 68 far 7 65 10 - 4.2-11.9 HD2 LYS 93 - HG3 MET 68 far 5 90 5 - 4.6-13.9 HG LEU 97 - HG3 MET 68 far 0 78 0 - 8.4-15.2 HG2 ARG 124 - HG3 MET 68 far 0 100 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1986 from cnoeabs.peaks (1.82, 2.54, 31.81 ppm; 3.30 A): 3 out of 5 assignments used, quality = 1.00: * HB3 MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 72 + HG3 MET 68 OK 32 92 35 98 2.5-8.6 3.1/9912=40, 3.2/8427=20...(48) HB3 LYS 24 + HG3 MET 68 OK 20 68 35 84 1.6-13.4 1989=20, 1.8/1989=18...(24) HB2 LYS 93 - HG3 MET 68 far 0 85 0 - 6.6-12.1 HB2 ARG 124 - HG3 MET 68 far 0 78 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (2.43, 2.54, 31.81 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + HG3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG3 MET 68 far 0 60 0 - 6.0-12.6 HG3 GLU 28 - HG3 MET 68 far 0 73 0 - 7.4-14.6 HB3 PRO 33 - HG3 MET 68 far 0 100 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 1988 from cnoeabs.peaks (2.54, 2.54, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG3 MET 68 OK 100 100 - 100 Peak 1989 from cnoeabs.peaks (1.91, 2.54, 31.81 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.4 3.3=100 HB2 LYS 24 + HG3 MET 68 OK 40 99 45 90 2.3-13.5 1986=22, ~11372=17...(30) HB3 LEU 69 - HG3 MET 68 far 5 100 5 - 4.2-8.3 HB3 LYS 93 - HG3 MET 68 far 0 90 0 - 5.1-13.1 HB2 GLN 62 - HG3 MET 68 far 0 85 0 - 7.3-14.3 HB2 MET 59 - HG3 MET 68 far 0 96 0 - 8.7-14.0 HG3 PRO 12 - HG3 MET 68 far 0 90 0 - 9.7-26.9 HB3 GLN 111 - HG3 MET 68 far 0 98 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (8.63, 2.54, 31.81 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 2.5-5.1 1966/2.9=91, 1974/2.9=89...(27) Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (7.07, 1.91, 15.10 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 99 100 100 99 3.1-4.4 6674/1995=43...(23) QE PHE 67 + QE MET 68 OK 88 95 100 93 1.7-4.2 2.2/8414=51, ~8417=19...(17) QD TYR 70 - QE MET 68 far 5 97 5 - 4.5-6.8 Violated in 2 structures by 0.04 A. Peak 1992 from cnoeabs.peaks (3.84, 1.91, 15.10 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + QE MET 68 OK 100 100 100 100 1.4-2.9 8506/8426=43...(28) HA LEU 72 + QE MET 68 OK 89 99 100 90 2.7-4.6 2.9/8454=42, 3.8/9910=27...(14) HA LEU 66 - QE MET 68 far 0 87 0 - 6.7-7.4 HA LYS 36 - QE MET 68 far 0 65 0 - 7.3-13.9 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (1.66, 1.91, 15.10 ppm; 2.72 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 71 + QE MET 68 OK 96 100 100 96 1.7-3.1 2.1/8425=54, 2.1/8426=42...(21) * HB2 MET 68 + QE MET 68 OK 92 100 100 92 2.9-3.8 2.9/1996=39, 2.9/1995=37...(18) HB2 LEU 95 - QE MET 68 far 15 100 15 - 3.7-8.6 HD3 LYS 93 - QE MET 68 far 5 97 5 - 4.2-10.5 HB3 LEU 26 - QE MET 68 far 3 68 5 - 4.2-10.6 HD2 LYS 93 - QE MET 68 far 0 90 0 - 4.8-11.5 HG2 ARG 124 - QE MET 68 far 0 100 0 - 5.7-9.4 HG LEU 26 - QE MET 68 far 0 65 0 - 5.9-10.6 HG LEU 97 - QE MET 68 far 0 78 0 - 8.1-12.1 HG2 ARG 89 - QE MET 68 far 0 100 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (1.82, 1.91, 15.10 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 1.6-3.5 4.2=95, 2.9/1996=80...(26) HB3 LEU 72 + QE MET 68 OK 92 92 100 100 1.9-5.3 3.4/8454=63, 3.1/9910=55...(40) HB3 LYS 24 + QE MET 68 OK 27 68 45 89 2.7-12.0 ~11372=15, 1989/1996=15...(23) HB2 LYS 93 - QE MET 68 far 8 85 10 - 5.3-9.7 HB2 ARG 124 - QE MET 68 far 0 78 0 - 6.2-10.2 HB3 LEU 126 - QE MET 68 far 0 89 0 - 8.2-12.2 HD3 LYS 36 - QE MET 68 far 0 100 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (2.43, 1.91, 15.10 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 2.3-3.4 3.3=87, 1.8/1996=74...(25) HB3 PRO 33 - QE MET 68 far 0 100 0 - 6.2-13.7 HG3 GLN 25 - QE MET 68 far 0 60 0 - 7.2-11.6 HG3 GLU 28 - QE MET 68 far 0 73 0 - 8.4-13.3 Violated in 18 structures by 0.16 A. Peak 1996 from cnoeabs.peaks (2.54, 1.91, 15.10 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 68 + QE MET 68 OK 99 100 100 99 2.2-3.4 3.3=75, 1.8/1995=63...(24) Violated in 2 structures by 0.04 A. Peak 1997 from cnoeabs.peaks (1.91, 1.91, 15.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 68 + QE MET 68 OK 100 100 - 100 Peak 1998 from cnoeabs.peaks (8.63, 1.91, 15.10 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.1-4.9 1990/1996=57...(25) Violated in 11 structures by 0.08 A. Peak 1999 from cnoeabs.peaks (8.63, 4.00, 58.18 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 69 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 42 - HA GLU 122 far 0 98 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (4.00, 4.00, 58.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 69 + HA LEU 69 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 99 99 - 100 HA LYS 114 + HA LYS 114 OK 75 75 - 100 Peak 2001 from cnoeabs.peaks (1.38, 4.00, 58.18 ppm; 3.88 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 114 + HA LYS 114 OK 45 48 95 100 2.3-5.4 1.8/3799=71, 2.9/3777=70...(35) HG2 LYS 24 - HA LEU 69 far 3 63 5 - 5.3-16.4 HG LEU 116 - HA LYS 114 far 0 57 0 - 6.0-7.9 HG2 ARG 49 - HA LYS 114 far 0 75 0 - 6.3-9.4 HG LEU 132 - HA LYS 114 far 0 73 0 - 6.4-8.8 HB VAL 82 - HA LEU 69 far 0 96 0 - 6.5-8.5 HG LEU 116 - HA LEU 69 far 0 85 0 - 6.8-9.6 HB2 ARG 109 - HA LEU 69 far 0 100 0 - 8.0-12.3 HG LEU 132 - HA GLU 122 far 0 98 0 - 8.7-15.1 HB3 LEU 39 - HA LEU 69 far 0 99 0 - 8.8-14.7 HB2 ARG 109 - HA LYS 114 far 0 75 0 - 8.9-11.7 HG2 LYS 24 - HA LYS 114 far 0 40 0 - 9.3-24.1 HB2 ARG 35 - HA LEU 69 far 0 81 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (1.90, 4.00, 58.18 ppm; 3.67 A): 2 out of 18 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 68 + HA LEU 69 OK 54 100 55 98 4.1-5.6 1998/2.9=43...(28) HB ILE 136 - HA LYS 114 far 4 73 5 - 4.9-9.7 HB2 LYS 24 - HA LEU 69 far 0 100 0 - 5.3-16.1 HB2 PRO 118 - HA GLU 122 far 0 88 0 - 5.9-9.0 HB3 ARG 140 - HA LYS 114 far 0 66 0 - 6.1-12.6 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 6.1-11.5 HB2 ARG 140 - HA LYS 114 far 0 52 0 - 6.7-12.7 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 6.7-10.7 HB3 GLN 111 - HA LYS 114 far 0 73 0 - 7.0-8.5 HB3 LEU 132 - HA GLU 122 far 0 82 0 - 7.4-14.2 HB2 PRO 118 - HA LYS 114 far 0 62 0 - 7.8-12.2 HB3 LEU 132 - HA LYS 114 far 0 57 0 - 7.9-11.5 HG13 ILE 83 - HA LEU 69 far 0 98 0 - 8.5-11.0 HB2 MET 59 - HA LEU 69 far 0 93 0 - 8.5-10.7 HB3 LYS 48 - HA LYS 114 far 0 36 0 - 9.0-11.9 HB3 LEU 69 - HA LYS 114 far 0 75 0 - 9.2-13.1 HG13 ILE 83 - HA LYS 114 far 0 71 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (1.86, 4.00, 58.18 ppm; 4.31 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.6-4.2 3.7=100 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 7.6-11.0 HB2 ARG 144 - HA LYS 114 far 0 68 0 - 7.9-20.9 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.3-10.8 HB3 LEU 126 - HA GLU 122 far 0 82 0 - 8.7-11.8 HB3 LYS 48 - HA LYS 114 far 0 64 0 - 9.0-11.9 HG LEU 69 - HA LYS 114 far 0 75 0 - 9.3-11.7 HB3 LEU 126 - HA LEU 69 far 0 85 0 - 9.4-14.5 HB3 GLU 28 - HA LEU 69 far 0 100 0 - 9.9-13.6 HB2 LYS 48 - HA LYS 114 far 0 71 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.17, 4.00, 58.18 ppm; 3.60 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.7-3.8 2037=100, 2036/2.9=52...(33) HB2 LEU 72 + HA LEU 69 OK 97 100 100 97 3.0-5.1 4.4/6753=29, 1.8/2009=28...(31) HB3 LEU 108 + HA LEU 69 OK 37 83 50 88 4.0-8.2 1.8/10963=58...(15) QG2 THR 92 - HA LEU 69 far 14 96 15 - 4.2-6.7 HG LEU 64 - HA LEU 69 poor 13 63 20 - 4.5-8.4 QD1 LEU 26 - HA LEU 69 far 9 95 10 - 3.5-8.8 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.4-8.6 QD1 LEU 69 - HA LYS 114 far 0 75 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (1.01, 4.00, 58.18 ppm; 3.94 A): 3 out of 14 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 1.9-4.1 3.9=100 QD1 LEU 116 + HA LEU 69 OK 52 83 65 97 3.9-7.8 9399/3.6=38...(23) QG2 THR 110 + HA LYS 114 OK 44 50 95 93 3.9-5.9 10450/3.0=35...(19) HG12 ILE 136 - HA LYS 114 far 6 57 10 - 4.6-10.5 QD2 LEU 116 - HA LEU 69 far 0 100 0 - 5.5-9.8 QD2 LEU 116 - HA LYS 114 far 0 75 0 - 6.4-8.4 QD1 LEU 116 - HA LYS 114 far 0 55 0 - 6.7-8.1 HB2 LEU 116 - HA LYS 114 far 0 40 0 - 6.8-8.7 QD2 LEU 69 - HA LYS 114 far 0 75 0 - 7.1-10.8 HB2 LEU 116 - HA LEU 69 far 0 63 0 - 7.3-11.1 QD1 LEU 116 - HA GLU 122 far 0 80 0 - 8.4-11.7 QD2 LEU 116 - HA GLU 122 far 0 99 0 - 8.4-10.8 HB2 LEU 116 - HA GLU 122 far 0 61 0 - 9.2-12.4 QG2 THR 110 - HA LEU 69 far 0 76 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (7.49, 4.00, 58.18 ppm; 4.99 A): 1 out of 6 assignments used, quality = 1.00: * H TYR 70 + HA LEU 69 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 126 - HA GLU 122 poor 12 58 20 - 5.2-8.4 HE ARG 49 - HA LYS 114 far 11 74 15 - 4.4-10.5 HE ARG 49 - HA GLU 122 far 0 99 0 - 8.0-12.9 HD1 TRP 88 - HA LEU 69 far 0 99 0 - 8.5-10.5 HE22 GLN 25 - HA LEU 69 far 0 97 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (8.57, 4.00, 58.18 ppm; 5.04 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA LEU 69 OK 100 100 100 100 3.9-4.7 3.0/6753=73, 6736=70...(30) H CYS 121 + HA GLU 122 OK 66 68 100 97 4.8-5.4 ~7514=47, ~4065=46...(9) Violated in 0 structures by 0.00 A. Peak 2008 from cnoeabs.peaks (1.17, 4.00, 58.18 ppm; 3.60 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.7-3.8 2037=100, 2036/2.9=52...(33) * HB2 LEU 72 + HA LEU 69 OK 97 100 100 97 3.0-5.1 4.4/6753=29, 1.8/2009=28...(31) HB3 LEU 108 + HA LEU 69 OK 37 83 50 88 4.0-8.2 1.8/10963=58...(15) QG2 THR 92 - HA LEU 69 far 14 96 15 - 4.2-6.7 HG LEU 64 - HA LEU 69 poor 13 63 20 - 4.5-8.4 QD1 LEU 26 - HA LEU 69 far 9 95 10 - 3.5-8.8 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.4-8.6 QD1 LEU 69 - HA LYS 114 far 0 75 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (1.81, 4.00, 58.18 ppm; 3.85 A): 3 out of 12 assignments used, quality = 0.98: * HB3 LEU 72 + HA LEU 69 OK 83 100 85 98 3.2-6.1 1.8/2008=34, 4.4/6753=33...(31) HB3 MET 68 + HA LEU 69 OK 77 92 85 99 3.8-5.5 1974/2.9=46, ~1966=36...(31) HG LEU 72 + HA LEU 69 OK 38 73 55 94 3.8-6.3 2.1/9957=36, 3.0/2008=26...(27) HB3 LYS 24 - HA LEU 69 far 0 97 0 - 6.3-15.1 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 7.0-8.1 HG2 PRO 57 - HA LEU 69 far 0 71 0 - 7.2-10.5 HG2 PRO 57 - HA LYS 114 far 0 46 0 - 8.0-11.3 HD3 LYS 34 - HA LEU 69 far 0 90 0 - 8.2-18.3 HD2 LYS 34 - HA LEU 69 far 0 90 0 - 8.5-18.1 HB2 ARG 124 - HA LEU 69 far 0 99 0 - 8.7-12.1 HB3 ARG 145 - HA LYS 114 far 0 61 0 - 9.2-22.5 HD2 LYS 34 - HA GLU 122 far 0 88 0 - 9.8-27.5 Violated in 7 structures by 0.07 A. Peak 2010 from cnoeabs.peaks (3.82, 1.38, 41.39 ppm; 5.47 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.1-3.9 8462/3.2=89, 1881/1.8=85...(23) HA MET 68 + HB2 LEU 69 OK 87 87 100 100 5.4-6.3 3.6/6691=91, 2019/1.8=30...(26) HA LEU 72 - HB2 LEU 69 far 0 71 0 - 8.2-9.0 HA ALA 104 - HB2 LEU 69 far 0 90 0 - 8.3-11.6 HA THR 110 - HB2 LEU 69 far 0 97 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (8.63, 1.38, 41.39 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.0-3.1 4.0=100 H ILE 56 - HB2 LEU 69 far 0 68 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.00, 1.38, 41.39 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 113 - HB2 LEU 69 far 0 100 0 - 7.1-10.6 HB THR 107 - HB2 LEU 69 far 0 85 0 - 7.4-11.3 HA VAL 63 - HB2 LEU 69 far 0 63 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (1.38, 1.38, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 69 + HB2 LEU 69 OK 100 100 - 100 Peak 2014 from cnoeabs.peaks (1.90, 1.38, 41.39 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 69 + HB2 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 24 - HB2 LEU 69 far 5 100 5 - 5.1-13.7 HB3 GLN 111 - HB2 LEU 69 far 5 99 5 - 5.0-8.5 QE MET 68 - HB2 LEU 69 far 0 100 0 - 5.8-6.8 HB3 LYS 93 - HB2 LEU 69 far 0 93 0 - 7.2-12.9 HB2 MET 59 - HB2 LEU 69 far 0 93 0 - 7.4-10.4 HG13 ILE 83 - HB2 LEU 69 far 0 98 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (1.86, 1.38, 41.39 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 93 - HB2 LEU 69 far 0 89 0 - 8.4-13.2 HB3 GLU 28 - HB2 LEU 69 far 0 100 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (1.17, 1.38, 41.39 ppm; 4.27 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HG LEU 64 + HB2 LEU 69 OK 59 63 95 100 2.6-6.6 2.1/10625=63, ~8478=41...(28) HB3 LEU 108 + HB2 LEU 69 OK 41 83 50 99 2.7-7.4 ~10963=38, 2049/3.2=32...(43) QD1 LEU 26 + HB2 LEU 69 OK 26 95 50 54 1.7-7.5 2036/6691=14...(14) HB2 LEU 72 - HB2 LEU 69 far 15 100 15 - 5.4-7.6 QG2 THR 92 - HB2 LEU 69 far 14 96 15 - 3.7-7.6 HG2 LYS 76 - HB2 LEU 69 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.01, 1.38, 41.39 ppm; 3.78 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 74 83 90 99 2.0-6.6 10228/3.2=28...(40) QD2 LEU 116 + HB2 LEU 69 OK 45 100 45 99 2.9-8.1 9403/4.6=30, 9378/3.0=26...(41) HB2 LEU 116 - HB2 LEU 69 far 3 63 5 - 5.0-9.8 HB2 LEU 39 - HB2 LEU 69 far 0 60 0 - 8.3-13.9 QG2 THR 110 - HB2 LEU 69 far 0 76 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (3.82, 1.90, 41.39 ppm; 6.27 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 1.9-5.0 8462/3.2=98, 1879/4.0=87...(25) HA MET 68 + HB3 LEU 69 OK 86 87 100 100 5.5-6.6 2010/1.8=45...(23) HA ALA 104 - HB3 LEU 69 far 5 90 5 - 7.7-11.7 HA LEU 72 - HB3 LEU 69 far 0 71 0 - 8.0-8.9 HA THR 110 - HB3 LEU 69 far 0 97 0 - 8.1-11.3 HD2 PRO 118 - HB3 LEU 69 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (8.63, 1.90, 41.39 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.1-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (4.00, 1.90, 41.39 ppm; 5.36 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 113 - HB3 LEU 69 far 10 100 10 - 5.5-10.8 HB THR 107 - HB3 LEU 69 far 0 85 0 - 6.9-12.3 HA VAL 63 - HB3 LEU 69 far 0 63 0 - 9.0-11.8 HA LYS 114 - HB3 LEU 69 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (1.38, 1.90, 41.39 ppm; 4.49 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 + HB3 LEU 69 OK 42 85 50 100 4.1-8.7 2.1/10229=34...(35) HB3 LEU 39 - HB3 LEU 69 far 0 99 0 - 6.4-13.8 HB2 ARG 109 - HB3 LEU 69 far 0 100 0 - 7.0-12.4 HG2 LYS 24 - HB3 LEU 69 far 0 63 0 - 7.3-16.0 HB VAL 82 - HB3 LEU 69 far 0 96 0 - 7.4-10.1 HB2 ARG 35 - HB3 LEU 69 far 0 81 0 - 8.0-14.9 HD2 LYS 114 - HB3 LEU 69 far 0 73 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 2023 from cnoeabs.peaks (1.90, 1.90, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 69 + HB3 LEU 69 OK 100 100 - 100 Peak 2024 from cnoeabs.peaks (1.86, 1.90, 41.39 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 93 - HB3 LEU 69 far 0 89 0 - 9.4-13.7 HB3 GLU 28 - HB3 LEU 69 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (1.17, 1.90, 41.39 ppm; 4.87 A): 6 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 LEU 108 + HB3 LEU 69 OK 62 83 75 100 3.3-8.5 ~10963=49, 2049/3.2=37...(43) HG LEU 64 + HB3 LEU 69 OK 60 63 95 100 3.0-6.9 ~10625=56, ~8478=54...(30) HB2 LEU 72 + HB3 LEU 69 OK 50 100 50 100 5.1-7.8 2004/3.0=36, ~9957=25...(45) QD1 LEU 26 + HB3 LEU 69 OK 30 95 40 79 2.7-8.4 10577/9890=22...(17) QG2 THR 92 + HB3 LEU 69 OK 26 96 45 61 3.5-8.5 9074/9072=18...(13) HG2 LYS 76 - HB3 LEU 69 far 0 100 0 - 8.9-10.5 QG2 THR 18 - HB3 LEU 69 far 0 65 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (1.01, 1.90, 41.39 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 116 + HB3 LEU 69 OK 74 83 90 100 1.7-7.5 10228/3.2=35...(46) QD2 LEU 116 + HB3 LEU 69 OK 60 100 60 100 3.7-9.1 9403/4.6=40, 9378/3.0=34...(42) HB2 LEU 116 - HB3 LEU 69 poor 19 63 30 - 4.9-10.7 HB2 LEU 39 - HB3 LEU 69 far 0 60 0 - 7.7-14.3 QG2 THR 110 - HB3 LEU 69 far 0 76 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (4.00, 1.86, 26.80 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 69 + HG LEU 69 OK 100 100 100 100 2.6-4.2 3.7=100 HA MET 113 + HG LEU 69 OK 66 100 70 94 5.6-9.0 9309/8460=77...(8) HB THR 107 - HG LEU 69 poor 18 85 45 46 6.7-11.1 9882/8472=13, ~11630=12...(9) HA VAL 63 - HG LEU 69 far 0 63 0 - 8.6-12.7 HA LYS 114 - HG LEU 69 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (1.38, 1.86, 26.80 ppm; 5.01 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 116 + HG LEU 69 OK 59 85 70 100 4.1-8.2 ~10228=47, ~10296=43...(31) HB2 ARG 109 - HG LEU 69 far 5 100 5 - 6.1-11.2 HB VAL 82 - HG LEU 69 far 0 96 0 - 6.7-9.7 HD2 LYS 114 - HG LEU 69 far 0 73 0 - 7.0-11.6 HB3 LEU 39 - HG LEU 69 far 0 99 0 - 7.0-12.8 HG2 LYS 24 - HG LEU 69 far 0 63 0 - 7.7-15.8 HG LEU 132 - HG LEU 69 far 0 99 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.90, 1.86, 26.80 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 69 + HG LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 111 + HG LEU 69 OK 22 99 35 64 3.9-8.0 2047/2.1=30, 2039/2.1=14...(11) QE MET 68 - HG LEU 69 far 0 100 0 - 6.1-8.3 HG13 ILE 83 - HG LEU 69 far 0 98 0 - 7.2-11.0 HB2 LYS 24 - HG LEU 69 far 0 100 0 - 7.2-14.4 HB2 MET 59 - HG LEU 69 far 0 93 0 - 7.8-12.1 HB3 LEU 132 - HG LEU 69 far 0 85 0 - 9.7-13.2 HB3 LYS 93 - HG LEU 69 far 0 93 0 - 9.7-13.9 HB2 LYS 86 - HG LEU 69 far 0 97 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (1.86, 1.86, 26.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HG LEU 69 OK 100 100 - 100 Peak 2033 from cnoeabs.peaks (1.17, 1.86, 26.80 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 108 + HG LEU 69 OK 58 83 70 99 1.9-8.5 2049/2.1=39, ~9894=33...(35) HG LEU 64 + HG LEU 69 OK 56 63 90 100 2.3-8.5 ~8478=56, ~10624=45...(24) HB2 LEU 72 - HG LEU 69 far 15 100 15 - 5.5-8.4 QG2 THR 92 - HG LEU 69 poor 15 96 40 38 4.9-8.7 ~2997=8, 9028/8597=8...(8) QD1 LEU 26 - HG LEU 69 far 9 95 10 - 4.4-9.1 HG2 LYS 76 - HG LEU 69 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (1.01, 1.86, 26.80 ppm; 3.87 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 69 OK 78 83 95 99 1.8-6.4 10228/2.1=37...(39) QD2 LEU 116 + HG LEU 69 OK 50 100 50 100 3.3-8.6 9403/6707=33, 9378=31...(36) HB2 LEU 116 - HG LEU 69 poor 16 63 25 - 4.0-8.9 QG2 THR 110 - HG LEU 69 far 0 76 0 - 7.3-9.9 HB2 LEU 39 - HG LEU 69 far 0 60 0 - 8.7-13.5 HG12 ILE 136 - HG LEU 69 far 0 85 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2036 from cnoeabs.peaks (8.63, 1.17, 23.77 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.2-4.3 2.9/2037=73, 2044/2.1=64...(26) H ILE 56 - QD1 LEU 69 far 0 68 0 - 7.9-11.8 H LEU 42 - QD1 LEU 69 far 0 100 0 - 9.3-13.7 Violated in 12 structures by 0.15 A. Peak 2037 from cnoeabs.peaks (4.00, 1.17, 23.77 ppm; 3.15 A): 1 out of 10 assignments used, quality = 0.98: * HA LEU 69 + QD1 LEU 69 OK 98 100 100 98 1.7-3.8 4.1=44, 2.9/2036=39...(31) HB THR 107 - QD1 LEU 69 far 0 85 0 - 5.2-9.9 HA MET 113 - QD1 LEU 69 far 0 100 0 - 5.4-9.1 HA VAL 63 - QD1 LEU 69 far 0 63 0 - 6.6-10.6 HA LYS 114 - QD1 LEU 69 far 0 100 0 - 8.0-10.7 HB2 SER 103 - QD1 LEU 69 far 0 93 0 - 8.4-12.5 HA GLU 75 - QD1 LEU 69 far 0 83 0 - 8.9-12.3 HA GLU 81 - QD1 LEU 69 far 0 73 0 - 9.0-12.9 HA LYS 123 - QD1 LEU 69 far 0 81 0 - 9.1-14.7 HB3 SER 127 - QD1 LEU 69 far 0 97 0 - 9.9-14.3 Violated in 5 structures by 0.09 A. Peak 2038 from cnoeabs.peaks (1.38, 1.17, 23.77 ppm; 3.28 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HG LEU 116 - QD1 LEU 69 far 13 85 15 - 3.3-7.3 HB VAL 82 - QD1 LEU 69 far 10 96 10 - 4.6-8.4 HB2 ARG 109 - QD1 LEU 69 far 0 100 0 - 5.2-8.9 HG2 LYS 24 - QD1 LEU 69 far 0 63 0 - 5.2-13.8 HD2 LYS 114 - QD1 LEU 69 far 0 73 0 - 6.2-10.2 HB3 LEU 39 - QD1 LEU 69 far 0 99 0 - 6.8-11.6 HG LEU 132 - QD1 LEU 69 far 0 99 0 - 7.4-11.4 HB2 ARG 35 - QD1 LEU 69 far 0 81 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (1.90, 1.17, 23.77 ppm; 3.54 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 GLN 111 + QD1 LEU 69 OK 21 99 30 70 1.9-8.1 2047/2.1=24, 4.6/9875=16...(13) HB2 LYS 24 - QD1 LEU 69 far 10 100 10 - 4.3-12.2 QE MET 68 - QD1 LEU 69 far 5 100 5 - 5.0-7.3 HG13 ILE 83 - QD1 LEU 69 far 0 98 0 - 5.3-9.3 HB2 MET 59 - QD1 LEU 69 far 0 93 0 - 5.3-10.2 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.0-11.3 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 7.5-11.9 HB3 LEU 132 - QD1 LEU 69 far 0 85 0 - 7.6-12.4 HG3 PRO 12 - QD1 LEU 69 far 0 87 0 - 7.7-19.8 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 7.7-11.7 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.1-13.6 HB2 GLN 62 - QD1 LEU 69 far 0 81 0 - 8.2-13.1 HG2 PRO 12 - QD1 LEU 69 far 0 81 0 - 8.5-18.5 HB2 LYS 86 - QD1 LEU 69 far 0 97 0 - 8.9-12.5 HB2 PRO 118 - QD1 LEU 69 far 0 90 0 - 9.4-13.6 HB ILE 136 - QD1 LEU 69 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2040 from cnoeabs.peaks (1.86, 1.17, 23.77 ppm; 3.22 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 7.0-10.6 HB3 LEU 126 - QD1 LEU 69 far 0 85 0 - 7.3-14.4 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.8-10.9 HB3 GLU 28 - QD1 LEU 69 far 0 100 0 - 8.6-13.0 HB3 LYS 85 - QD1 LEU 69 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (1.17, 1.17, 23.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 69 + QD1 LEU 69 OK 100 100 - 100 Peak 2042 from cnoeabs.peaks (1.01, 1.17, 23.77 ppm; 2.68 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 116 + QD1 LEU 69 OK 57 83 75 92 1.7-5.2 10228=21, 9398/8457=17...(41) QD2 LEU 116 - QD1 LEU 69 far 15 100 15 - 3.4-6.8 HB2 LEU 116 - QD1 LEU 69 far 0 63 0 - 4.3-8.2 QG2 THR 110 - QD1 LEU 69 far 0 76 0 - 5.2-8.2 HG12 ILE 136 - QD1 LEU 69 far 0 85 0 - 7.9-11.6 HB2 LEU 39 - QD1 LEU 69 far 0 60 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (8.63, 1.01, 26.03 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.4-4.3 2036/2.1=78, 6691/3.2=68...(22) H ILE 56 - QD2 LEU 69 far 0 68 0 - 6.7-10.6 H LEU 42 - QD2 LEU 69 far 0 100 0 - 8.0-12.9 Violated in 7 structures by 0.03 A. Peak 2045 from cnoeabs.peaks (4.00, 1.01, 26.03 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-4.1 3.9=100 HA MET 113 - QD2 LEU 69 poor 19 100 25 76 5.1-8.1 9309/8459=38...(11) HB THR 107 - QD2 LEU 69 poor 17 85 20 - 5.4-7.9 HA VAL 63 - QD2 LEU 69 far 0 63 0 - 6.8-10.0 HA LYS 114 - QD2 LEU 69 far 0 100 0 - 7.1-10.8 HB2 SER 103 - QD2 LEU 69 far 0 93 0 - 8.9-12.3 HA GLU 81 - QD2 LEU 69 far 0 73 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.38, 1.01, 26.03 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 116 + QD2 LEU 69 OK 62 85 75 97 3.0-7.8 ~10228=24, ~10296=21...(33) HG2 LYS 24 - QD2 LEU 69 far 0 63 0 - 5.1-14.2 HD2 LYS 114 - QD2 LEU 69 far 0 73 0 - 5.2-10.0 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 5.3-11.9 HB VAL 82 - QD2 LEU 69 far 0 96 0 - 5.4-9.1 HB2 ARG 109 - QD2 LEU 69 far 0 100 0 - 5.4-8.5 HG LEU 132 - QD2 LEU 69 far 0 99 0 - 7.3-10.5 HB2 ARG 35 - QD2 LEU 69 far 0 81 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 2047 from cnoeabs.peaks (1.90, 1.01, 26.03 ppm; 3.55 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 56 99 80 71 2.7-6.8 4.6/9919=21...(13) HB2 LYS 24 - QD2 LEU 69 far 5 100 5 - 4.8-13.9 HG13 ILE 83 - QD2 LEU 69 far 0 98 0 - 5.5-9.0 QE MET 68 - QD2 LEU 69 far 0 100 0 - 5.6-7.4 HB2 MET 59 - QD2 LEU 69 far 0 93 0 - 6.0-9.4 HB3 LYS 93 - QD2 LEU 69 far 0 93 0 - 7.2-12.0 HG3 PRO 12 - QD2 LEU 69 far 0 87 0 - 7.6-19.5 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 7.6-13.1 HB2 ARG 89 - QD2 LEU 69 far 0 63 0 - 8.2-12.3 HB3 LEU 132 - QD2 LEU 69 far 0 85 0 - 8.2-11.7 HB3 ARG 89 - QD2 LEU 69 far 0 100 0 - 8.4-12.3 HB ILE 136 - QD2 LEU 69 far 0 99 0 - 8.7-12.0 HG2 PRO 12 - QD2 LEU 69 far 0 81 0 - 8.7-18.3 HB2 LYS 86 - QD2 LEU 69 far 0 97 0 - 9.2-13.0 HB2 GLN 62 - QD2 LEU 69 far 0 81 0 - 9.2-12.8 HB2 PRO 118 - QD2 LEU 69 far 0 90 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (1.86, 1.01, 26.03 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 93 - QD2 LEU 69 far 0 89 0 - 7.6-11.6 HB3 LEU 126 - QD2 LEU 69 far 0 85 0 - 7.8-12.5 HB3 LYS 76 - QD2 LEU 69 far 0 100 0 - 8.0-12.5 HB3 GLU 28 - QD2 LEU 69 far 0 100 0 - 8.8-12.2 HB3 LYS 85 - QD2 LEU 69 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (1.17, 1.01, 26.03 ppm; 2.84 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 108 + QD2 LEU 69 OK 54 83 75 87 1.7-6.1 3.0/10224=16, ~9894=15...(34) HG LEU 64 + QD2 LEU 69 OK 46 63 85 87 1.6-5.5 2.1/8478=49, ~11376=17...(22) QG2 THR 92 - QD2 LEU 69 poor 19 96 20 - 3.1-6.9 QD1 LEU 26 - QD2 LEU 69 far 9 95 10 - 3.2-7.7 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 4.5-7.3 HG2 LYS 76 - QD2 LEU 69 far 0 100 0 - 7.0-10.6 QG2 THR 18 - QD2 LEU 69 far 0 65 0 - 8.4-18.0 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (1.01, 1.01, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 69 + QD2 LEU 69 OK 100 100 - 100 Peak 2052 from cnoeabs.peaks (7.49, 4.33, 62.26 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 126 - HA TYR 70 far 0 60 0 - 7.4-10.7 HD1 TRP 88 - HA TYR 70 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (4.33, 4.33, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 2054 from cnoeabs.peaks (3.15, 4.33, 62.26 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 79 + HA TYR 70 OK 39 73 95 55 4.2-6.0 4.0/8480=23...(10) HA VAL 80 - HA TYR 70 far 0 95 0 - 7.8-10.6 HA LEU 39 - HA TYR 70 far 0 99 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (2.73, 4.33, 62.26 ppm; 4.42 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HA TYR 70 OK 57 100 80 72 3.2-7.1 2065/3.0=25, ~4017=11...(17) HG3 MET 113 - HA TYR 70 far 4 83 5 - 5.7-10.1 HB3 CYS 121 - HA TYR 70 far 0 85 0 - 7.3-12.6 HB2 PHE 38 - HA TYR 70 far 0 100 0 - 7.6-12.8 HE2 LYS 76 - HA TYR 70 far 0 60 0 - 8.1-12.0 HB2 ASN 96 - HA TYR 70 far 0 98 0 - 8.5-16.9 HB3 MET 46 - HA TYR 70 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (8.30, 4.33, 62.26 ppm; 5.62 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HA TYR 70 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 39 - HA TYR 70 far 0 68 0 - 8.4-12.7 H GLN 25 - HA TYR 70 far 0 76 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (8.00, 4.33, 62.26 ppm; 6.08 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA TYR 70 OK 100 100 100 100 3.6-4.4 6754=100, 6765/2060=89...(16) Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (2.12, 4.33, 62.26 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.99: * HB VAL 73 + HA TYR 70 OK 99 100 100 99 2.5-3.7 6765/6754=65...(16) HG2 GLN 111 - HA TYR 70 far 0 97 0 - 6.9-13.4 HG2 GLU 81 - HA TYR 70 far 0 81 0 - 8.8-11.9 HB2 GLU 75 - HA TYR 70 far 0 100 0 - 8.8-10.5 HG3 PRO 118 - HA TYR 70 far 0 87 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (7.49, 3.15, 38.83 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.1-3.6 3.6=100 H LEU 126 - HB2 TYR 70 far 0 60 0 - 6.0-10.5 HE22 GLN 25 - HB2 TYR 70 far 0 97 0 - 9.9-18.9 HE ARG 49 - HB2 TYR 70 far 0 100 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (4.33, 3.15, 38.83 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 65 - HB2 TYR 70 far 0 60 0 - 7.2-11.1 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (3.15, 3.15, 38.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 2065 from cnoeabs.peaks (2.73, 3.15, 38.83 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 + HB2 TYR 70 OK 56 100 85 65 1.8-8.5 2055/3.0=19, ~4017=13...(15) HB2 PHE 38 - HB2 TYR 70 far 10 100 10 - 5.2-11.7 HB3 CYS 121 - HB2 TYR 70 far 0 85 0 - 6.5-12.0 HG3 MET 113 - HB2 TYR 70 far 0 83 0 - 6.5-12.4 HB3 MET 46 - HB2 TYR 70 far 0 99 0 - 8.4-13.2 HB2 ASN 96 - HB2 TYR 70 far 0 98 0 - 8.6-18.2 HE2 LYS 76 - HB2 TYR 70 far 0 60 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (7.08, 3.15, 38.83 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-2.7 2.6=100 H MET 68 - HB2 TYR 70 far 14 97 15 - 4.8-7.9 QE PHE 67 - HB2 TYR 70 far 0 73 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (8.30, 3.15, 38.83 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 71 + HB2 TYR 70 OK 100 100 100 100 2.6-4.4 4.4=100 H LEU 39 - HB2 TYR 70 far 3 68 5 - 5.8-11.2 H GLN 25 - HB2 TYR 70 far 0 76 0 - 9.5-16.9 H ASN 128 - HB2 TYR 70 far 0 99 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2070 from cnoeabs.peaks (7.49, 2.73, 38.83 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.1-3.6 3.6=100 H LEU 126 - HB3 TYR 70 far 0 60 0 - 6.2-11.7 H TYR 70 - HB2 PHE 38 far 0 74 0 - 7.1-10.7 HE22 GLN 25 - HB2 PHE 38 far 0 68 0 - 9.0-17.3 HE22 GLN 25 - HB3 TYR 70 far 0 97 0 - 9.4-17.4 HE ARG 49 - HB2 PHE 38 far 0 73 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 2071 from cnoeabs.peaks (4.33, 2.73, 38.83 ppm; 6.69 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 70 - HB2 PHE 38 far 11 74 15 - 7.6-12.8 HA ASP 65 - HB3 TYR 70 poor 8 60 35 38 6.8-10.5 5604/2.6=18...(5) HA ASP 65 - HB2 PHE 38 far 2 37 5 - 7.3-12.0 HA ILE 56 - HB3 TYR 70 far 0 92 0 - 9.6-13.8 HA ILE 56 - HB2 PHE 38 far 0 62 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (3.15, 2.73, 38.83 ppm; 4.24 A): 2 out of 6 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 39 + HB2 PHE 38 OK 69 72 100 96 3.7-5.7 2.9/6258=50, ~6259=44...(15) HB2 TYR 70 - HB2 PHE 38 far 7 74 10 - 5.2-11.7 HA LEU 79 - HB3 TYR 70 far 4 73 5 - 5.5-8.4 HA LEU 39 - HB3 TYR 70 far 0 99 0 - 5.8-12.0 HA VAL 80 - HB3 TYR 70 far 0 95 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (2.73, 2.73, 38.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 HB2 PHE 38 + HB2 PHE 38 OK 74 74 - 100 Peak 2076 from cnoeabs.peaks (8.30, 2.73, 38.83 ppm; 5.22 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 71 + HB3 TYR 70 OK 100 100 100 100 2.1-4.4 4.4=100 H LEU 39 + HB2 PHE 38 OK 43 43 100 100 1.8-4.0 4.4=100 H LEU 39 - HB3 TYR 70 far 3 68 5 - 5.7-11.2 H VAL 71 - HB2 PHE 38 far 0 74 0 - 7.2-11.0 H GLN 25 - HB3 TYR 70 far 0 76 0 - 7.8-15.1 H GLN 25 - HB2 PHE 38 far 0 48 0 - 8.0-16.3 Violated in 0 structures by 0.00 A. Peak 2077 from cnoeabs.peaks (8.30, 2.97, 66.88 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HA VAL 71 OK 100 100 100 100 2.7-2.9 2.9=100 H GLN 25 - HA VAL 71 far 0 76 0 - 9.0-17.7 H LEU 39 - HA VAL 71 far 0 68 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (2.97, 2.97, 66.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HA VAL 71 OK 100 100 - 100 HA VAL 82 + HA VAL 82 OK 57 57 - 100 Peak 2079 from cnoeabs.peaks (1.67, 2.97, 66.88 ppm; 3.99 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 71 + HA VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 124 + HA VAL 71 OK 64 100 95 67 2.4-6.2 2094/2080=21...(12) HB2 LEU 95 - HA VAL 71 far 0 100 0 - 6.6-13.0 HB2 MET 68 - HA VAL 71 far 0 100 0 - 7.0-8.0 HG2 ARG 89 - HA VAL 82 far 0 61 0 - 8.1-11.8 HB2 LEU 95 - HA VAL 82 far 0 61 0 - 8.5-16.0 HG13 ILE 136 - HA VAL 82 far 0 55 0 - 8.9-13.0 HD3 LYS 93 - HA VAL 71 far 0 92 0 - 9.2-16.2 HD2 LYS 93 - HA VAL 71 far 0 96 0 - 9.6-17.5 HG LEU 26 - HA VAL 71 far 0 76 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2080 from cnoeabs.peaks (0.24, 2.97, 66.88 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HA VAL 71 OK 100 100 100 100 2.1-2.4 2093=86, 2.1/2081=60...(26) Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (0.58, 2.97, 66.88 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 71 + HA VAL 71 OK 100 100 100 100 2.4-2.6 2099=94, 2.1/2080=64...(26) QD1 LEU 132 - HA VAL 82 far 0 60 0 - 6.9-8.7 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 8.0-9.8 QD1 LEU 132 - HA VAL 71 far 0 100 0 - 9.5-11.0 QD1 ILE 56 - HA VAL 71 far 0 92 0 - 9.6-13.7 QG1 VAL 71 - HA VAL 82 far 0 61 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (8.57, 2.97, 66.88 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 H LYS 85 + HA VAL 82 OK 59 59 100 100 3.1-3.6 6949=94, 9982/2.4=67...(23) H CYS 121 - HA VAL 71 far 0 71 0 - 7.9-10.3 H LEU 72 - HA VAL 82 far 0 61 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (8.22, 2.97, 66.88 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.2-3.9 6772=100, 8610/8503=78...(22) H GLY 125 - HA VAL 71 far 10 99 10 - 5.1-8.9 H ARG 124 - HA VAL 71 far 0 98 0 - 5.9-8.3 H THR 74 - HA VAL 82 far 0 61 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (3.71, 2.97, 66.88 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 3.0-4.9 2190=100, 2.8/8503=100...(19) HA ILE 91 + HA VAL 71 OK 46 93 70 70 7.5-9.7 3.2/10640=41...(6) HA ILE 91 + HA VAL 82 OK 24 52 45 100 7.5-9.1 ~11026=82, ~11024=82...(16) HB THR 74 - HA VAL 82 far 0 61 0 - 9.2-10.5 HA ILE 136 - HA VAL 82 far 0 58 0 - 9.4-13.0 HA LEU 108 - HA VAL 82 far 0 60 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (3.84, 1.67, 31.76 ppm; 3.59 A): 2 out of 11 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 1.7-3.0 8506/2.1=78, 8438/2.1=62...(23) HA LEU 72 + HB VAL 71 OK 99 99 100 99 4.2-4.5 2.9/2091=55, 8508/2.1=37...(22) HA THR 110 - HB2 ARG 145 far 1 27 5 - 5.0-16.8 HA ALA 104 - HB2 PRO 57 far 0 71 0 - 5.4-9.9 HA3 GLY 50 - HB2 ARG 145 far 0 39 0 - 5.7-26.9 HA LEU 66 - HB2 PRO 57 far 0 56 0 - 5.7-10.1 HA LEU 66 - HB VAL 71 far 0 87 0 - 6.8-8.1 HA GLN 133 - HB2 ARG 145 far 0 53 0 - 7.7-17.7 HA LYS 36 - HB VAL 71 far 0 65 0 - 7.8-16.3 HA THR 110 - HB2 PRO 57 far 0 36 0 - 8.2-11.1 HA ALA 104 - HB2 ARG 145 far 0 57 0 - 8.2-23.9 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (8.30, 1.67, 31.76 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: * H VAL 71 + HB VAL 71 OK 100 100 100 100 2.3-2.6 6729=100, 2092/2.1=87...(29) H LEU 64 + HB2 PRO 57 OK 32 69 85 55 2.4-6.1 9845/10593=36...(6) H GLY 143 - HB2 ARG 145 far 1 29 5 - 5.1-10.0 H GLN 25 - HB2 PRO 57 far 0 47 0 - 5.2-17.4 H GLN 25 - HB VAL 71 far 0 76 0 - 6.3-15.2 H THR 99 - HB2 PRO 57 far 0 59 0 - 8.4-13.7 H LEU 39 - HB VAL 71 far 0 68 0 - 8.4-13.7 H THR 18 - HB2 PRO 57 far 0 70 0 - 9.3-18.9 Violated in 0 structures by 0.00 A. Peak 2087 from cnoeabs.peaks (2.97, 1.67, 31.76 ppm; 3.98 A): 2 out of 11 assignments used, quality = 1.00: * HA VAL 71 + HB VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 67 + HB VAL 71 OK 30 83 40 92 5.1-7.0 ~8524=41, ~8524=40...(14) HB2 PHE 106 - HB2 ARG 145 far 6 41 15 - 2.8-19.4 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 5.7-14.6 HB2 TYR 115 - HB2 PRO 57 far 0 51 0 - 6.5-10.7 HE2 LYS 93 - HB VAL 71 far 0 78 0 - 7.2-14.7 HB3 HIS 14 - HB2 PRO 57 far 0 56 0 - 7.6-17.5 HB2 PHE 106 - HB2 PRO 57 far 0 52 0 - 7.9-11.8 HB2 TYR 115 - HB2 ARG 145 far 0 39 0 - 8.6-24.2 HB3 TYR 27 - HB VAL 71 far 0 100 0 - 9.6-15.1 HB3 TYR 27 - HB2 PRO 57 far 0 71 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (1.67, 1.67, 31.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 71 + HB VAL 71 OK 100 100 - 100 HB2 PRO 57 + HB2 PRO 57 OK 59 59 - 100 HB2 ARG 145 + HB2 ARG 145 OK 56 56 - 100 Peak 2089 from cnoeabs.peaks (0.24, 1.67, 31.76 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2090 from cnoeabs.peaks (0.58, 1.67, 31.76 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: * QG1 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB2 PRO 57 far 7 70 10 - 3.9-7.4 QD1 ILE 58 - HB2 PRO 57 far 2 45 5 - 4.2-6.6 QD1 ILE 56 - HB2 PRO 57 far 0 60 0 - 5.0-6.8 QG2 ILE 58 - HB2 PRO 57 far 0 71 0 - 5.3-6.9 QD1 LEU 132 - HB2 ARG 145 far 0 56 0 - 6.9-17.4 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 7.6-9.0 QD1 ILE 56 - HB VAL 71 far 0 92 0 - 8.4-12.6 QD1 LEU 66 - HB2 ARG 145 far 0 55 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (8.57, 1.67, 31.76 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + HB VAL 71 OK 100 100 100 100 2.0-2.4 2097/2.1=74, 2103/2.1=72...(34) H LYS 85 - HB2 ARG 145 far 0 55 0 - 8.0-23.4 H CYS 121 - HB VAL 71 far 0 71 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 2092 from cnoeabs.peaks (8.30, 0.24, 22.24 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.2-2.9 6730=99, 6729/2.1=50...(31) H LEU 39 - QG2 VAL 71 far 0 68 0 - 5.9-10.3 H GLN 25 - QG2 VAL 71 far 0 76 0 - 5.9-13.4 Violated in 4 structures by 0.01 A. Peak 2093 from cnoeabs.peaks (2.97, 0.24, 22.24 ppm; 2.78 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.4 2080=80, 2081/2.1=52...(25) HB3 PHE 67 - QG2 VAL 71 poor 18 83 30 71 3.5-5.4 2.6/8524=33, 3.0/8507=15...(13) HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 5.2-11.9 HE2 LYS 93 - QG2 VAL 71 far 0 78 0 - 7.6-14.2 HB3 TYR 27 - QG2 VAL 71 far 0 100 0 - 7.8-12.3 HB2 TYR 115 - QG2 VAL 71 far 0 81 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2094 from cnoeabs.peaks (1.67, 0.24, 22.24 ppm; 2.85 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 124 + QG2 VAL 71 OK 31 100 65 47 2.6-6.5 3.0/9900=13...(12) HB2 MET 68 - QG2 VAL 71 far 0 100 0 - 4.5-6.1 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 6.1-10.2 HG LEU 26 - QG2 VAL 71 far 0 76 0 - 6.4-10.4 HD3 LYS 93 - QG2 VAL 71 far 0 92 0 - 7.9-13.4 HD2 LYS 93 - QG2 VAL 71 far 0 96 0 - 8.3-14.5 HG LEU 97 - QG2 VAL 71 far 0 87 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (0.24, 0.24, 22.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG2 VAL 71 OK 100 100 - 100 Peak 2096 from cnoeabs.peaks (0.58, 0.24, 22.24 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 6.4-7.7 QD1 ILE 56 - QG2 VAL 71 far 0 92 0 - 6.9-10.6 QD1 LEU 132 - QG2 VAL 71 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (8.57, 0.24, 22.24 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.6-3.9 6742=79, 2103/2.1=65...(37) H CYS 121 - QG2 VAL 71 far 0 71 0 - 6.8-9.9 H ASP 40 - QG2 VAL 71 far 0 100 0 - 8.1-12.7 Violated in 20 structures by 0.35 A. Peak 2098 from cnoeabs.peaks (8.30, 0.58, 20.44 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.6-3.8 6731=100, 2092/2.1=83...(33) H GLN 25 - QG1 VAL 71 far 0 76 0 - 6.7-14.4 H LEU 39 - QG1 VAL 71 far 0 68 0 - 8.5-12.9 Violated in 20 structures by 0.25 A. Peak 2099 from cnoeabs.peaks (2.97, 0.58, 20.44 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.4-2.6 2081=100, 2080/2.1=66...(26) HB2 ASP 30 - QG1 VAL 71 far 5 99 5 - 4.5-13.0 HB3 PHE 67 - QG1 VAL 71 far 0 83 0 - 5.5-7.6 HE2 LYS 93 - QG1 VAL 71 far 0 78 0 - 5.7-13.2 HB3 TYR 27 - QG1 VAL 71 far 0 100 0 - 9.6-14.2 HA VAL 82 - QG1 VAL 71 far 0 97 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (1.67, 0.58, 20.44 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 124 - QG1 VAL 71 poor 13 100 25 52 3.4-7.6 2094/2.1=17...(12) HB2 MET 68 - QG1 VAL 71 far 0 100 0 - 5.2-6.4 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 5.2-10.1 HD3 LYS 93 - QG1 VAL 71 far 0 92 0 - 5.9-12.9 HD2 LYS 93 - QG1 VAL 71 far 0 96 0 - 6.0-14.0 HG LEU 26 - QG1 VAL 71 far 0 76 0 - 7.9-12.2 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (0.24, 0.58, 20.44 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (0.58, 0.58, 20.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 71 + QG1 VAL 71 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (8.57, 0.58, 20.44 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.3-2.9 6743=99, 2097/2.1=69...(39) H CYS 121 - QG1 VAL 71 far 0 71 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (8.57, 3.85, 57.42 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (3.85, 3.85, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 72 + HA LEU 72 OK 100 100 - 100 Peak 2106 from cnoeabs.peaks (1.17, 3.85, 57.42 ppm; 3.64 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 LYS 76 + HA LEU 72 OK 91 100 100 91 3.2-4.8 8979/8990=38...(16) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.0-9.0 QD1 LEU 26 - HA LEU 72 far 0 95 0 - 7.1-12.0 QG2 THR 92 - HA LEU 72 far 0 96 0 - 8.0-9.3 HB3 LEU 108 - HA LEU 72 far 0 83 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (1.81, 3.85, 57.42 ppm; 4.12 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 72 + HA LEU 72 OK 73 73 100 100 2.7-3.7 3.7=100 HB3 MET 68 + HA LEU 72 OK 27 92 30 97 4.7-7.9 ~9874=28, 4.2/1992=27...(27) HB3 LYS 24 - HA LEU 72 far 0 97 0 - 7.4-18.4 HD2 LYS 34 - HA LEU 72 far 0 90 0 - 7.8-21.1 HB2 ARG 124 - HA LEU 72 far 0 99 0 - 7.9-10.5 HD3 LYS 34 - HA LEU 72 far 0 90 0 - 8.1-20.9 Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (1.78, 3.85, 57.42 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-3.7 3.7=100 HB3 LEU 72 + HA LEU 72 OK 73 73 100 100 2.3-3.0 3.0=100 HG LEU 95 - HA LEU 72 far 0 68 0 - 6.0-9.8 HB3 LYS 24 - HA LEU 72 far 0 95 0 - 7.4-18.4 HD2 LYS 34 - HA LEU 72 far 0 99 0 - 7.8-21.1 HB2 ARG 124 - HA LEU 72 far 0 89 0 - 7.9-10.5 HD3 LYS 34 - HA LEU 72 far 0 99 0 - 8.1-20.9 HB3 ARG 35 - HA LEU 72 far 0 89 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (0.76, 3.85, 57.42 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 1.7-3.8 3.9=59, 2141/2.9=54...(35) QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.6-3.5 3.8=66, 2149/2.9=51...(35) QG2 THR 74 - HA LEU 72 poor 20 78 35 73 4.5-6.8 4.3/6787=30, 4.0/6774=15...(16) QG2 VAL 73 - HA LEU 72 poor 20 99 20 - 4.6-5.7 QD2 LEU 95 - HA LEU 72 far 0 90 0 - 4.9-9.3 QD2 LEU 126 - HA LEU 72 far 0 60 0 - 6.6-9.3 QD1 LEU 79 - HA LEU 72 far 0 83 0 - 7.0-10.0 QD1 LEU 108 - HA LEU 72 far 0 92 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (0.76, 3.85, 57.42 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.6-3.5 3.8=66, 2149/2.9=51...(35) QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 1.7-3.8 3.9=59, 2141/2.9=54...(35) QG2 VAL 73 - HA LEU 72 poor 20 100 20 - 4.6-5.7 QG2 THR 74 - HA LEU 72 poor 17 68 35 71 4.5-6.8 4.3/6787=30, 4.0/6774=15...(15) QD2 LEU 95 - HA LEU 72 far 0 83 0 - 4.9-9.3 QD2 LEU 108 - HA LEU 72 far 0 65 0 - 6.5-10.7 QD1 LEU 79 - HA LEU 72 far 0 73 0 - 7.0-10.0 QD1 LEU 108 - HA LEU 72 far 0 97 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (8.00, 3.85, 57.42 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA LEU 72 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (8.41, 3.85, 57.42 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA LEU 72 OK 100 100 100 100 3.2-3.6 6787=100, 6796/2216=85...(21) H GLY 31 - HA LEU 72 far 0 97 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (2.12, 3.85, 57.42 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 3.9-4.3 1.8/2216=93...(21) HB VAL 73 + HA LEU 72 OK 80 100 80 100 5.6-6.1 6765/3.6=75, ~9925=45...(30) HG2 GLU 81 - HA LEU 72 far 0 85 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.98, 3.85, 57.42 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 2.8-4.2 2216=100, 2227/8645=66...(20) HB3 GLU 90 - HA LEU 72 far 0 60 0 - 5.8-9.7 HB3 ARG 124 - HA LEU 72 far 0 100 0 - 8.6-10.9 QE MET 59 - HA LEU 72 far 0 95 0 - 9.1-14.8 HB2 LYS 34 - HA LEU 72 far 0 95 0 - 9.3-20.9 QE MET 113 - HA LEU 72 far 0 90 0 - 9.4-14.9 Violated in 2 structures by 0.01 A. Peak 2116 from cnoeabs.peaks (8.57, 1.17, 42.88 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.1-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (3.85, 1.17, 42.88 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.6-3.0 3.0=100 HA MET 68 + HB2 LEU 72 OK 74 99 75 100 3.3-6.4 9874/3.4=54, 2142/3.2=36...(39) HA LEU 66 - HB2 LEU 72 far 0 71 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (1.17, 1.17, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 72 + HB2 LEU 72 OK 100 100 - 100 Peak 2119 from cnoeabs.peaks (1.81, 1.17, 42.88 ppm; 3.82 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 + HB2 LEU 72 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 MET 68 + HB2 LEU 72 OK 64 92 70 100 3.1-7.5 4.2/8423=23, ~9912=23...(56) HB3 LYS 24 - HB2 LEU 72 far 0 97 0 - 5.9-17.2 HB2 ARG 124 - HB2 LEU 72 far 0 99 0 - 9.2-11.6 HD3 LYS 34 - HB2 LEU 72 far 0 90 0 - 9.2-20.8 HD2 LYS 34 - HB2 LEU 72 far 0 90 0 - 9.3-21.0 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (1.78, 1.17, 42.88 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 72 + HB2 LEU 72 OK 73 73 100 100 1.8-1.8 1.8=100 HG LEU 95 - HB2 LEU 72 poor 18 68 30 88 3.8-7.3 2.1/2121=14, 3148/3.2=14...(37) HB3 LYS 24 - HB2 LEU 72 far 0 95 0 - 5.9-17.2 HB2 ARG 124 - HB2 LEU 72 far 0 89 0 - 9.2-11.6 HD3 LYS 34 - HB2 LEU 72 far 0 99 0 - 9.2-20.8 HD2 LYS 34 - HB2 LEU 72 far 0 99 0 - 9.3-21.0 HB3 ARG 35 - HB2 LEU 72 far 0 89 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (0.76, 1.17, 42.88 ppm; 3.79 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.9-3.1 3.2=100 QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 98 99 100 99 2.9-4.3 9925/3.4=48, 2179/4.4=46...(30) QD2 LEU 95 + HB2 LEU 72 OK 52 90 65 88 2.6-7.2 2130/1.8=13, ~3148=12...(41) QD1 LEU 108 - HB2 LEU 72 far 5 92 5 - 5.2-9.0 QG2 THR 74 - HB2 LEU 72 far 0 78 0 - 5.4-7.9 QD1 LEU 79 - HB2 LEU 72 far 0 83 0 - 5.8-9.3 QD2 LEU 126 - HB2 LEU 72 far 0 60 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (0.76, 1.17, 42.88 ppm; 3.79 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.9-3.1 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 99 100 100 99 2.9-4.3 9925/3.4=48, 2179/4.4=46...(31) QD2 LEU 95 + HB2 LEU 72 OK 47 83 65 87 2.6-7.2 2130/1.8=12, ~3148=12...(41) QD2 LEU 108 - HB2 LEU 72 poor 20 65 30 - 4.0-9.5 QD1 LEU 108 - HB2 LEU 72 far 5 97 5 - 5.2-9.0 QG2 THR 74 - HB2 LEU 72 far 0 68 0 - 5.4-7.9 QD1 LEU 79 - HB2 LEU 72 far 0 73 0 - 5.8-9.3 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (8.57, 1.81, 42.88 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (3.85, 1.81, 42.88 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 68 + HB3 LEU 72 OK 69 99 70 100 2.5-7.2 9874/3.4=64, 2142/3.2=40...(39) HA LEU 66 - HB3 LEU 72 far 0 71 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (1.17, 1.81, 42.88 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 76 + HB3 LEU 72 OK 53 100 70 76 3.2-6.2 8979/8534=37...(9) QD1 LEU 69 + HB3 LEU 72 OK 37 100 40 93 3.9-7.6 9895/8534=34...(28) QD1 LEU 26 - HB3 LEU 72 far 5 95 5 - 5.1-11.5 QG2 THR 92 - HB3 LEU 72 far 0 96 0 - 5.9-7.2 HB3 LEU 108 - HB3 LEU 72 far 0 83 0 - 7.7-10.7 HG LEU 64 - HB3 LEU 72 far 0 63 0 - 7.8-13.0 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.81, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 72 + HB3 LEU 72 OK 100 100 - 100 Peak 2129 from cnoeabs.peaks (1.78, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 72 + HB3 LEU 72 OK 73 73 - 100 Reference assignment not found: HG LEU 72 - HB3 LEU 72 Peak 2130 from cnoeabs.peaks (0.76, 1.81, 42.88 ppm; 3.96 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-3.1 3.2=100 QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 98 99 100 99 3.0-5.0 9925/3.4=52, 2179/4.4=50...(24) QD2 LEU 95 + HB3 LEU 72 OK 56 90 70 88 3.2-8.3 2121/1.8=14, ~3148=13...(40) QG2 THR 74 - HB3 LEU 72 far 8 78 10 - 5.4-8.3 QD1 LEU 108 - HB3 LEU 72 far 0 92 0 - 5.9-8.6 QD1 LEU 79 - HB3 LEU 72 far 0 83 0 - 7.1-10.0 QD2 LEU 126 - HB3 LEU 72 far 0 60 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (0.76, 1.81, 42.88 ppm; 3.96 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-3.1 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 99 100 100 99 3.0-5.0 9925/3.4=52, 2179/4.4=50...(25) QD2 LEU 95 + HB3 LEU 72 OK 51 83 70 88 3.2-8.3 2121/1.8=14, ~3148=13...(40) QD2 LEU 108 - HB3 LEU 72 poor 20 65 30 - 4.8-8.9 QG2 THR 74 - HB3 LEU 72 far 7 68 10 - 5.4-8.3 QD1 LEU 108 - HB3 LEU 72 far 0 97 0 - 5.9-8.6 QD1 LEU 79 - HB3 LEU 72 far 0 73 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (8.57, 1.78, 27.00 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 72 + HG LEU 72 OK 100 100 100 100 2.7-4.5 2141/2.1=99, 2149/2.1=97...(47) H ASP 40 + HG LEU 39 OK 56 56 100 99 2.4-4.3 6269/6266=70...(14) H LEU 72 - HG LEU 39 far 0 57 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (3.85, 1.78, 27.00 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 2.7-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 99 99 100 100 2.8-7.1 9874/5.3=80...(31) HA LYS 36 + HG LEU 39 OK 41 41 100 100 2.0-4.7 9790/2.1=92, ~11242=73...(24) HA LEU 66 + HG LEU 39 OK 34 34 100 100 6.3-8.1 ~11496=88, ~11497=83...(23) HA LEU 66 - HG LEU 72 far 7 71 10 - 8.1-11.4 HA MET 68 - HG LEU 39 far 0 55 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.17, 1.78, 27.00 ppm; 4.43 A): 4 out of 11 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 26 + HG LEU 39 OK 48 50 95 100 1.4-6.3 10907/2.1=71, ~10574=56...(33) QD1 LEU 69 + HG LEU 72 OK 38 100 40 94 4.9-8.9 9884/2140=36...(28) HG2 LYS 76 + HG LEU 72 OK 29 100 35 81 4.6-7.3 2106/3.7=32...(12) QG2 THR 92 - HG LEU 72 far 5 96 5 - 5.9-7.7 QD1 LEU 26 - HG LEU 72 far 0 95 0 - 6.4-11.5 QG2 THR 18 - HG LEU 39 far 0 31 0 - 6.7-21.9 QD1 LEU 69 - HG LEU 39 far 0 57 0 - 7.5-10.7 HB3 LEU 108 - HG LEU 72 far 0 83 0 - 7.6-11.4 HG LEU 64 - HG LEU 72 far 0 63 0 - 7.8-11.9 HG LEU 64 - HG LEU 39 far 0 29 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (1.81, 1.78, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HG LEU 72 + HG LEU 72 OK 73 73 - 100 Reference assignment not found: HB3 LEU 72 - HG LEU 72 Peak 2137 from cnoeabs.peaks (1.78, 1.78, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 72 + HG LEU 72 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 51 51 - 100 Peak 2138 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.28 A): 3 out of 13 assignments used, quality = 1.00: * QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 34 90 55 69 3.0-7.5 ~3164=9, ~3164=8...(28) QG2 VAL 73 - HG LEU 72 far 0 99 0 - 4.9-6.5 QD1 LEU 108 - HG LEU 72 far 0 92 0 - 6.0-9.4 QG2 THR 74 - HG LEU 72 far 0 78 0 - 6.5-9.4 QD2 LEU 95 - HG LEU 39 far 0 46 0 - 7.7-11.0 QD1 LEU 79 - HG LEU 72 far 0 83 0 - 8.0-11.0 QD2 LEU 126 - HG LEU 72 far 0 60 0 - 8.4-11.6 QG2 THR 74 - HG LEU 39 far 0 38 0 - 9.6-15.8 QD2 LEU 72 - HG LEU 39 far 0 57 0 - 9.6-12.9 QD1 LEU 72 - HG LEU 39 far 0 57 0 - 9.9-14.2 QD2 LEU 126 - HG LEU 39 far 0 28 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.73 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 46 83 70 80 3.0-7.5 ~3164=12, ~3164=11...(30) QG2 VAL 73 - HG LEU 72 poor 20 100 20 - 4.9-6.5 QD2 LEU 108 - HG LEU 72 far 3 65 5 - 4.9-9.8 QD1 LEU 108 - HG LEU 72 far 0 97 0 - 6.0-9.4 QG2 THR 74 - HG LEU 72 far 0 68 0 - 6.5-9.4 QD2 LEU 95 - HG LEU 39 far 0 41 0 - 7.7-11.0 QD1 LEU 79 - HG LEU 72 far 0 73 0 - 8.0-11.0 QG2 THR 74 - HG LEU 39 far 0 32 0 - 9.6-15.8 QD2 LEU 72 - HG LEU 39 far 0 57 0 - 9.6-12.9 QD1 LEU 72 - HG LEU 39 far 0 57 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (8.00, 1.78, 27.00 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HG LEU 72 OK 100 100 100 100 4.3-5.3 2148/2.1=96, 2156/2.1=83...(27) Violated in 3 structures by 0.02 A. Peak 2141 from cnoeabs.peaks (8.57, 0.76, 22.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QD2 LEU 72 OK 100 100 100 100 1.8-4.2 2149/2.1=60, 2141=45...(45) H LEU 72 - QD2 LEU 95 poor 9 45 20 - 3.5-7.6 Violated in 5 structures by 0.14 A. Peak 2142 from cnoeabs.peaks (3.85, 0.76, 22.25 ppm; 2.62 A): 2 out of 11 assignments used, quality = 0.99: * HA LEU 72 + QD2 LEU 72 OK 97 100 100 97 1.7-3.8 2.9/2141=34, 2142=31...(32) HA MET 68 + QD2 LEU 72 OK 70 99 80 89 2.1-4.9 2142=26, 9874/2141=18...(27) HA MET 68 - QD2 LEU 95 poor 15 43 35 - 3.4-6.2 HA LEU 66 - QD2 LEU 95 poor 5 26 20 - 3.8-6.1 HA LEU 72 - QD2 LEU 95 far 0 45 0 - 4.9-9.3 HA LEU 66 - QD2 LEU 72 far 0 71 0 - 5.6-8.5 HA ALA 104 - QD2 LEU 95 far 0 42 0 - 6.3-10.0 HA ALA 104 - QD2 LEU 72 far 0 98 0 - 8.7-13.2 HA LYS 36 - QD2 LEU 95 far 0 32 0 - 8.9-14.3 HB2 SER 100 - QD2 LEU 95 far 0 34 0 - 9.2-13.4 HA LYS 36 - QD2 LEU 72 far 0 83 0 - 9.5-16.3 Violated in 10 structures by 0.29 A. Peak 2143 from cnoeabs.peaks (1.17, 0.76, 22.25 ppm; 2.88 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 99 100 100 99 1.9-3.1 3.2=74, 3.4/2141=35...(47) QD1 LEU 69 + QD2 LEU 95 OK 31 45 75 92 1.3-6.4 9893/3.1=27, 9074/2.1=19...(34) QD1 LEU 69 + QD2 LEU 72 OK 29 100 35 82 2.7-6.7 9895/8542=26...(30) QG2 THR 92 - QD2 LEU 95 poor 20 40 50 - 3.0-6.0 HG LEU 64 - QD2 LEU 95 poor 16 22 70 - 2.5-6.7 HB2 LEU 72 - QD2 LEU 95 poor 13 45 30 - 2.6-7.2 HB3 LEU 108 - QD2 LEU 95 poor 9 32 30 - 3.0-8.6 QD1 LEU 26 - QD2 LEU 72 far 5 95 5 - 4.1-8.8 QD1 LEU 26 - QD2 LEU 95 far 4 39 10 - 3.7-7.3 QG2 THR 92 - QD2 LEU 72 far 0 96 0 - 4.5-7.7 HG2 LYS 76 - QD2 LEU 72 far 0 100 0 - 5.0-6.5 HG LEU 64 - QD2 LEU 72 far 0 63 0 - 5.1-9.6 HB3 LEU 108 - QD2 LEU 72 far 0 83 0 - 5.5-11.2 HG2 LYS 76 - QD2 LEU 95 far 0 45 0 - 5.8-11.1 QG2 THR 18 - QD2 LEU 95 far 0 23 0 - 7.1-18.0 QG2 THR 18 - QD2 LEU 72 far 0 65 0 - 9.4-20.2 Violated in 3 structures by 0.01 A. Peak 2144 from cnoeabs.peaks (1.81, 0.76, 22.25 ppm; 3.08 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-3.1 3.2=90, 1.8/2143=46...(42) HB3 MET 68 + QD2 LEU 72 OK 81 92 90 98 1.5-5.4 3.0/2142=23, 2.9/9953=23...(46) HG LEU 72 + QD2 LEU 72 OK 73 73 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD2 LEU 95 OK 28 37 85 90 1.6-5.7 1.8/8430=22, 4.4/8466=15...(33) HB3 LYS 24 - QD2 LEU 72 poor 19 97 20 - 3.2-13.2 HB3 LEU 72 - QD2 LEU 95 poor 16 45 35 - 3.2-8.3 HB3 LYS 24 - QD2 LEU 95 poor 14 40 35 - 3.1-11.4 HG LEU 72 - QD2 LEU 95 poor 13 27 50 - 3.0-7.5 HD2 LYS 34 - QD2 LEU 95 far 0 36 0 - 5.7-14.5 HD3 LYS 34 - QD2 LEU 72 far 0 90 0 - 6.1-15.3 HG2 PRO 57 - QD2 LEU 95 far 0 26 0 - 6.2-9.8 HD3 LYS 34 - QD2 LEU 95 far 0 36 0 - 6.2-14.5 HB2 ARG 124 - QD2 LEU 72 far 0 99 0 - 6.8-11.4 HD2 LYS 34 - QD2 LEU 72 far 0 90 0 - 7.3-15.5 HG2 PRO 57 - QD2 LEU 72 far 0 71 0 - 8.2-13.6 HB2 ARG 124 - QD2 LEU 95 far 0 43 0 - 8.3-12.4 HB2 MET 11 - QD2 LEU 95 far 0 43 0 - 8.6-18.5 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (1.78, 0.76, 22.25 ppm; 2.53 A): 3 out of 25 assignments used, quality = 1.00: * HG LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 71 73 100 97 2.1-3.1 3.2=50, 1.8/2143=32...(35) HG LEU 95 + QD2 LEU 95 OK 25 25 100 100 2.1-2.1 2.1=100 HG LEU 95 - QD2 LEU 72 poor 16 68 45 51 2.2-7.5 2.1/3164=13, 3148=8...(20) HG LEU 72 - QD2 LEU 95 poor 11 45 25 - 3.0-7.5 HB3 LYS 24 - QD2 LEU 95 poor 10 39 25 - 3.1-11.4 HB3 LYS 24 - QD2 LEU 72 far 9 95 10 - 3.2-13.2 HB3 MET 59 - QD2 LEU 95 far 6 43 15 - 2.9-8.3 HB3 LEU 72 - QD2 LEU 95 far 4 27 15 - 3.2-8.3 HD2 LYS 34 - QD2 LEU 95 far 0 42 0 - 5.7-14.5 HB2 PRO 12 - QD2 LEU 95 far 0 26 0 - 6.1-19.3 HD3 LYS 34 - QD2 LEU 72 far 0 99 0 - 6.1-15.3 HG2 PRO 57 - QD2 LEU 95 far 0 45 0 - 6.2-9.8 HD3 LYS 34 - QD2 LEU 95 far 0 42 0 - 6.2-14.5 HB2 ARG 124 - QD2 LEU 72 far 0 89 0 - 6.8-11.4 HB3 ARG 35 - QD2 LEU 72 far 0 89 0 - 7.1-14.2 HB3 ARG 35 - QD2 LEU 95 far 0 35 0 - 7.1-13.1 HB3 MET 59 - QD2 LEU 72 far 0 99 0 - 7.1-12.5 HD2 LYS 34 - QD2 LEU 72 far 0 99 0 - 7.3-15.5 HG LEU 39 - QD2 LEU 95 far 0 40 0 - 7.7-11.0 HG2 PRO 57 - QD2 LEU 72 far 0 100 0 - 8.2-13.6 HB2 ARG 124 - QD2 LEU 95 far 0 35 0 - 8.3-12.4 HB2 PRO 12 - QD2 LEU 72 far 0 71 0 - 9.4-22.3 HG LEU 39 - QD2 LEU 72 far 0 96 0 - 9.6-12.9 HB3 ARG 55 - QD2 LEU 95 far 0 41 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (0.76, 0.76, 22.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 36 36 - 100 Peak 2147 from cnoeabs.peaks (0.76, 0.76, 22.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 32 32 - 100 Reference assignment not found: QD1 LEU 72 - QD2 LEU 72 Peak 2148 from cnoeabs.peaks (8.00, 0.76, 22.25 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 3.0-4.9 3.0/2141=72, 2148=58...(34) H VAL 73 - QD2 LEU 95 poor 13 45 30 - 3.2-8.5 H ALA 104 - QD2 LEU 95 far 0 45 0 - 8.3-11.7 Violated in 12 structures by 0.24 A. Peak 2149 from cnoeabs.peaks (8.57, 0.76, 26.47 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.6-4.4 2141/2.1=70...(45) H LEU 72 - QD1 LEU 108 far 0 89 0 - 7.3-10.1 H LYS 85 - QD1 LEU 108 far 0 86 0 - 8.2-10.5 Violated in 7 structures by 0.22 A. Peak 2150 from cnoeabs.peaks (3.85, 0.76, 26.47 ppm; 3.44 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.6-3.5 3.8=75, 2.9/2149=56...(36) HA MET 68 + QD1 LEU 72 OK 84 99 85 99 2.1-5.4 3.7/9912=38, 2142/2.1=36...(34) HA ALA 104 + QD1 LEU 108 OK 79 85 95 98 2.6-5.2 2.1/10231=53...(18) HA LEU 66 - QD1 LEU 108 far 0 57 0 - 6.2-8.5 HA LEU 66 - QD1 LEU 72 far 0 71 0 - 7.1-9.4 HA LEU 72 - QD1 LEU 108 far 0 89 0 - 7.6-10.8 HA MET 68 - QD1 LEU 108 far 0 86 0 - 8.3-10.8 HB2 SER 100 - QD1 LEU 108 far 0 72 0 - 8.4-11.2 HA ALA 104 - QD1 LEU 72 far 0 98 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (1.17, 0.76, 26.47 ppm; 2.90 A): 4 out of 14 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=79, 2143/2.1=38...(44) QG2 THR 92 + QD1 LEU 108 OK 80 81 100 98 1.4-3.1 9028=46, 9197/10231=30...(35) HB3 LEU 108 + QD1 LEU 108 OK 66 68 100 98 2.0-3.1 3.2=76, 1.8/3511=28...(24) QD1 LEU 69 + QD1 LEU 108 OK 61 89 75 92 2.5-5.8 8473/2.1=24, 9894/3.2=20...(33) HG LEU 64 - QD1 LEU 108 poor 12 50 25 - 3.8-8.2 HG2 LYS 76 - QD1 LEU 72 far 10 100 10 - 3.6-5.8 QG2 THR 92 - QD1 LEU 72 far 0 96 0 - 4.6-7.5 QD1 LEU 69 - QD1 LEU 72 far 0 100 0 - 4.6-8.0 QD1 LEU 26 - QD1 LEU 72 far 0 95 0 - 4.8-10.2 HB2 LEU 72 - QD1 LEU 108 far 0 89 0 - 5.2-9.0 QD1 LEU 26 - QD1 LEU 108 far 0 80 0 - 6.9-10.6 HG2 LYS 76 - QD1 LEU 108 far 0 89 0 - 7.2-10.2 HG LEU 64 - QD1 LEU 72 far 0 63 0 - 7.5-10.5 HB3 LEU 108 - QD1 LEU 72 far 0 83 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (1.81, 0.76, 26.47 ppm; 3.24 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 72 + QD1 LEU 72 OK 73 73 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD1 LEU 72 OK 64 92 70 99 2.2-5.9 2.9/9912=41, 4.2/9910=27...(48) HB3 LYS 24 - QD1 LEU 72 far 14 97 15 - 4.0-13.8 HB3 ARG 145 - QD1 LEU 108 far 0 73 0 - 4.9-20.6 HG2 PRO 57 - QD1 LEU 108 far 0 57 0 - 5.0-8.2 HB3 LYS 24 - QD1 LEU 108 far 0 82 0 - 5.4-15.8 HB3 LEU 72 - QD1 LEU 108 far 0 89 0 - 5.9-8.6 HG LEU 72 - QD1 LEU 108 far 0 59 0 - 6.0-9.4 HD3 LYS 34 - QD1 LEU 72 far 0 90 0 - 6.4-16.7 HD2 LYS 34 - QD1 LEU 72 far 0 90 0 - 6.5-17.0 HB2 ARG 124 - QD1 LEU 72 far 0 99 0 - 6.7-11.4 HB3 MET 68 - QD1 LEU 108 far 0 77 0 - 6.8-10.5 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 6.8-10.1 HB2 MET 11 - QD1 LEU 108 far 0 86 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (1.78, 0.76, 26.47 ppm; 2.85 A): 2 out of 19 assignments used, quality = 1.00: * HG LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD1 LEU 72 OK 73 73 100 99 2.0-3.2 3.1=75, 3.4/2149=32...(39) HG LEU 95 - QD1 LEU 108 poor 19 54 35 - 1.9-7.4 HB3 LYS 24 - QD1 LEU 72 far 9 95 10 - 4.0-13.8 HB3 MET 59 - QD1 LEU 108 far 4 86 5 - 3.5-7.7 HG LEU 95 - QD1 LEU 72 far 3 68 5 - 3.8-7.1 HB3 ARG 145 - QD1 LEU 108 far 0 86 0 - 4.9-20.6 HG2 PRO 57 - QD1 LEU 108 far 0 89 0 - 5.0-8.2 HB3 LYS 24 - QD1 LEU 108 far 0 80 0 - 5.4-15.8 HB3 LEU 72 - QD1 LEU 108 far 0 59 0 - 5.9-8.6 HG LEU 72 - QD1 LEU 108 far 0 89 0 - 6.0-9.4 HD3 LYS 34 - QD1 LEU 72 far 0 99 0 - 6.4-16.7 HD2 LYS 34 - QD1 LEU 72 far 0 99 0 - 6.5-17.0 HB2 ARG 124 - QD1 LEU 72 far 0 89 0 - 6.7-11.4 HD3 LYS 86 - QD1 LEU 108 far 0 75 0 - 6.8-10.1 HB3 ARG 35 - QD1 LEU 72 far 0 89 0 - 8.2-14.6 HB2 PRO 12 - QD1 LEU 108 far 0 57 0 - 8.3-16.9 HB3 MET 59 - QD1 LEU 72 far 0 99 0 - 8.9-12.9 HG LEU 39 - QD1 LEU 72 far 0 96 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (0.76, 0.76, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 77 77 - 100 Reference assignment not found: QD2 LEU 72 - QD1 LEU 72 Peak 2155 from cnoeabs.peaks (0.76, 0.76, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 82 82 - 100 Peak 2156 from cnoeabs.peaks (8.00, 0.76, 26.47 ppm; 4.61 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 3.8-4.9 2148/2.1=87, 3.0/2149=84...(33) H ALA 104 + QD1 LEU 108 OK 83 89 95 98 4.2-6.8 2.9/10231=67...(13) H VAL 73 - QD1 LEU 108 far 0 89 0 - 6.2-8.5 H ARG 145 - QD1 LEU 108 far 0 82 0 - 8.0-18.5 H ARG 140 - QD1 LEU 108 far 0 88 0 - 9.9-13.7 Violated in 1 structures by 0.01 A. Peak 2157 from cnoeabs.peaks (8.00, 3.19, 65.90 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA VAL 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (3.19, 3.19, 65.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HA VAL 73 OK 100 100 - 100 Peak 2159 from cnoeabs.peaks (2.12, 3.19, 65.90 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 73 + HA VAL 73 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 GLU 81 + HA VAL 73 OK 25 81 55 56 4.7-6.7 8782/8804=29...(10) HB2 GLU 75 - HA VAL 73 far 0 100 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (0.11, 3.19, 65.90 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HA VAL 73 OK 100 100 100 100 2.2-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (0.76, 3.19, 65.90 ppm; 3.18 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 1.9-2.7 2180=98, 2.1/2174=64...(26) QG2 THR 74 + HA VAL 73 OK 30 63 55 86 4.5-6.1 4.3/6789=16, 9948/3.2=15...(21) QD1 LEU 79 - HA VAL 73 poor 17 68 25 - 4.0-6.7 QD1 LEU 72 - HA VAL 73 far 5 100 5 - 4.5-5.8 QD2 LEU 95 - HA VAL 73 far 0 78 0 - 4.8-9.9 QD2 LEU 72 - HA VAL 73 far 0 99 0 - 4.9-5.8 QD2 LEU 108 - HA VAL 73 far 0 71 0 - 5.1-8.0 QD1 LEU 108 - HA VAL 73 far 0 98 0 - 6.0-8.3 QD1 ILE 136 - HA VAL 73 far 0 100 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (6.79, 3.19, 65.90 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 76 + HA VAL 73 OK 100 100 100 100 3.5-4.0 6802=100, 8649/8583=58...(24) QE TYR 112 + HA VAL 73 OK 83 99 85 99 4.4-6.4 ~8553=40, ~8551=38...(17) HD21 ASN 96 - HA VAL 73 far 0 95 0 - 7.8-18.8 QD PHE 67 - HA VAL 73 far 0 57 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (1.46, 3.19, 65.90 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.4-5.0 6812/6802=60...(25) HG LEU 126 - HA VAL 73 far 0 100 0 - 6.7-9.5 Violated in 20 structures by 0.35 A. Peak 2165 from cnoeabs.peaks (1.86, 3.19, 65.90 ppm; 5.16 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.3-5.4 1.8/2164=95...(26) HB3 LEU 126 + HA VAL 73 OK 30 89 35 96 6.2-10.2 ~10249=43, ~10338=40...(16) HG LEU 69 - HA VAL 73 far 10 100 10 - 6.4-8.9 HB3 LYS 85 - HA VAL 73 far 0 100 0 - 6.9-8.4 HB2 LYS 93 - HA VAL 73 far 0 92 0 - 9.0-12.3 Violated in 2 structures by 0.01 A. Peak 2166 from cnoeabs.peaks (4.33, 2.12, 30.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB VAL 73 OK 100 100 100 100 2.5-3.7 2060=100, 6754/6765=98...(17) HA3 GLY 77 - HB VAL 73 poor 18 60 35 88 7.2-9.3 ~8675=74, ~9920=44, ~8687=13 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (8.00, 2.12, 30.80 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-3.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (3.19, 2.12, 30.80 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + HB VAL 73 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 ARG 124 - HB VAL 73 poor 9 65 55 26 4.6-9.7 6776/6777=18...(3) HB3 TYR 117 - HB VAL 73 far 0 63 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (2.12, 2.12, 30.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 73 + HB VAL 73 OK 100 100 - 100 Peak 2170 from cnoeabs.peaks (0.11, 2.12, 30.80 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (0.76, 2.12, 30.80 ppm; 3.87 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 + HB VAL 73 OK 67 68 100 98 1.9-5.3 ~10174=48, ~8739=36...(27) QG2 THR 74 + HB VAL 73 OK 51 63 85 96 2.9-5.8 4.0/6777=50, 9948/2.1=28...(21) QD2 LEU 72 - HB VAL 73 poor 20 99 20 - 4.7-6.6 QD2 LEU 95 - HB VAL 73 far 12 78 15 - 4.3-9.6 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 5.5-7.3 QD2 LEU 108 - HB VAL 73 far 0 71 0 - 5.6-8.9 QD1 LEU 108 - HB VAL 73 far 0 98 0 - 6.9-8.6 QD1 ILE 136 - HB VAL 73 far 0 100 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (8.22, 2.12, 30.80 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HB VAL 73 OK 100 100 100 100 2.6-3.0 4.7=100 H GLY 125 - HB VAL 73 far 0 99 0 - 6.6-10.7 H ARG 124 - HB VAL 73 far 0 98 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (8.00, 0.11, 19.31 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.4-3.8 6766=100, 2179/2.1=80...(33) Violated in 17 structures by 0.09 A. Peak 2174 from cnoeabs.peaks (3.19, 0.11, 19.31 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.2-2.9 3.2=98, 2180/2.1=63...(36) HD3 ARG 124 - QG1 VAL 73 far 0 65 0 - 5.2-10.1 HB3 TYR 117 - QG1 VAL 73 far 0 63 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (2.12, 0.11, 19.31 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 81 + QG1 VAL 73 OK 25 81 60 51 3.8-5.5 2461/9921=17...(13) HB2 GLU 75 - QG1 VAL 73 far 0 100 0 - 7.2-8.0 HG2 GLN 111 - QG1 VAL 73 far 0 97 0 - 7.7-12.2 HG3 PRO 118 - QG1 VAL 73 far 0 87 0 - 9.1-12.0 HB2 GLN 133 - QG1 VAL 73 far 0 73 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (0.11, 0.11, 19.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG1 VAL 73 OK 100 100 - 100 Peak 2177 from cnoeabs.peaks (0.76, 0.11, 19.31 ppm; 2.63 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + QG1 VAL 73 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 79 + QG1 VAL 73 OK 60 68 100 88 1.4-3.3 4.0/8715=21, ~10174=20...(29) QG2 THR 74 + QG1 VAL 73 OK 36 63 70 83 2.2-5.4 4.0/6778=19, 3.2/8604=19...(20) QD2 LEU 95 - QG1 VAL 73 far 0 78 0 - 4.5-9.2 QD1 LEU 108 - QG1 VAL 73 far 0 98 0 - 4.8-7.5 QD2 LEU 108 - QG1 VAL 73 far 0 71 0 - 4.9-6.5 QD2 LEU 72 - QG1 VAL 73 far 0 99 0 - 5.3-6.8 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 5.4-6.9 QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (8.22, 0.11, 19.31 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + QG1 VAL 73 OK 100 100 100 100 2.4-4.1 6778=100, 6777/2.1=79...(30) H GLY 125 - QG1 VAL 73 far 0 99 0 - 6.3-10.7 H ARG 124 - QG1 VAL 73 far 0 98 0 - 7.6-11.4 H ILE 136 - QG1 VAL 73 far 0 100 0 - 7.9-9.5 Violated in 4 structures by 0.02 A. Peak 2179 from cnoeabs.peaks (8.00, 0.76, 23.82 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.7-3.1 6765/2.1=59, 6766/2.1=53...(26) H ALA 104 - QG2 VAL 73 far 0 100 0 - 9.8-11.7 Violated in 1 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (3.19, 0.76, 23.82 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 73 + QG2 VAL 73 OK 99 100 100 99 1.9-2.7 3.2=99 HD3 ARG 124 - QG2 VAL 73 far 0 65 0 - 5.0-9.7 HB3 TYR 117 - QG2 VAL 73 far 0 63 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (2.12, 0.76, 23.82 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 81 - QG2 VAL 73 far 0 81 0 - 5.2-7.5 HG2 GLN 111 - QG2 VAL 73 far 0 97 0 - 6.4-11.1 HB2 GLU 75 - QG2 VAL 73 far 0 100 0 - 7.4-8.1 HG3 PRO 118 - QG2 VAL 73 far 0 87 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2182 from cnoeabs.peaks (0.11, 0.76, 23.82 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (0.76, 0.76, 23.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 73 + QG2 VAL 73 OK 100 100 - 100 Peak 2184 from cnoeabs.peaks (8.22, 0.76, 23.82 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 3.1-4.2 6777/2.1=85, 4.4=83...(26) H GLY 125 - QG2 VAL 73 far 0 99 0 - 7.2-10.7 H ARG 124 - QG2 VAL 73 far 0 98 0 - 7.7-11.0 H ILE 136 - QG2 VAL 73 far 0 100 0 - 8.9-10.6 Violated in 1 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (8.22, 3.40, 66.33 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 125 - HA THR 74 far 5 99 5 - 5.3-10.2 H ARG 124 - HA THR 74 far 0 98 0 - 7.1-11.6 Violated in 0 structures by 0.00 A. Peak 2186 from cnoeabs.peaks (3.40, 3.40, 66.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 Peak 2187 from cnoeabs.peaks (3.71, 3.40, 66.33 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 2.2-3.0 3.0=100 HA ILE 91 - HA THR 74 far 0 93 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (0.78, 3.40, 66.33 ppm; 3.21 A): 2 out of 9 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.1-2.8 3.2=100 QD2 LEU 126 + HA THR 74 OK 79 99 80 99 2.1-6.0 2.1/9493=54, 2197=32...(43) QD1 LEU 79 - HA THR 74 far 5 100 5 - 4.5-6.7 QG2 VAL 73 - HA THR 74 far 0 63 0 - 5.0-5.4 QD1 LEU 72 - HA THR 74 far 0 68 0 - 7.1-8.5 QD2 LEU 72 - HA THR 74 far 0 78 0 - 7.2-8.8 QG1 VAL 80 - HA THR 74 far 0 95 0 - 7.3-8.7 QD2 LEU 95 - HA THR 74 far 0 99 0 - 7.9-12.7 QD1 ILE 136 - HA THR 74 far 0 65 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (8.41, 3.40, 66.33 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (2.97, 3.71, 68.35 ppm; 6.02 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 3.0-4.9 8503/2.8=100...(19) HE2 LYS 85 - HB THR 74 far 0 76 0 - 9.2-14.4 HA VAL 82 - HB THR 74 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (8.22, 3.71, 68.35 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 2.6-3.7 4.0=100 H GLY 125 + HB THR 74 OK 24 99 50 49 3.2-8.0 9490/2.1=24...(4) H ARG 124 - HB THR 74 far 5 98 5 - 5.3-9.3 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (3.40, 3.71, 68.35 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TYR 112 - HB THR 74 far 0 98 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (3.71, 3.71, 68.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2194 from cnoeabs.peaks (0.78, 3.71, 68.35 ppm; 3.18 A): 2 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 + HB THR 74 OK 99 99 100 100 1.6-4.0 2.1/9492=51, 2198=44...(43) QG2 VAL 73 - HB THR 74 far 0 63 0 - 5.5-6.7 QD2 LEU 72 - HB THR 74 far 0 78 0 - 5.7-9.5 QD1 LEU 72 - HB THR 74 far 0 68 0 - 5.7-8.7 QD1 LEU 79 - HB THR 74 far 0 100 0 - 5.8-8.2 QD2 LEU 95 - HB THR 74 far 0 99 0 - 7.6-13.0 QG1 VAL 80 - HB THR 74 far 0 95 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (8.41, 3.71, 68.35 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 2.6-4.4 6792=100, 8628/2.8=88...(19) H TYR 117 - HB THR 74 far 0 97 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 2196 from cnoeabs.peaks (8.22, 0.78, 22.22 ppm; 2.97 A): 6 out of 17 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 98 100 100 98 1.7-3.8 8610/3.0=48, 6782=44...(30) H GLY 125 + QD2 LEU 126 OK 73 90 95 85 1.4-4.7 9489/2.1=20, 7569/4.8=18...(19) H ARG 124 + QD2 LEU 126 OK 63 88 80 89 3.4-4.8 9475/2.1=21, 3.0/9993=20...(20) H THR 74 + QD2 LEU 126 OK 46 92 55 90 3.7-6.2 9496/2.1=24, 6782=22...(25) H ILE 136 + QG1 VAL 80 OK 31 58 75 70 3.8-5.8 7745/9627=40...(9) H GLY 125 + QG2 THR 74 OK 29 99 45 64 2.6-6.6 7569/7579=12...(15) H ARG 124 - QG2 THR 74 far 10 98 10 - 4.4-8.1 H THR 74 - QD1 LEU 79 far 4 88 5 - 4.4-6.7 H ILE 136 - QD1 LEU 79 far 0 87 0 - 5.3-7.6 H THR 74 - QD2 LEU 95 far 0 63 0 - 5.7-10.4 H GLY 125 - QD1 LEU 79 far 0 85 0 - 7.4-9.8 H ARG 124 - QD1 LEU 79 far 0 84 0 - 8.0-10.2 H THR 74 - QG1 VAL 80 far 0 60 0 - 9.0-10.1 H MET 11 - QD2 LEU 95 far 0 54 0 - 9.2-19.3 H ILE 136 - QD2 LEU 126 far 0 91 0 - 9.7-14.9 H ARG 141 - QG1 VAL 80 far 0 41 0 - 9.7-12.2 H GLY 125 - QG1 VAL 80 far 0 57 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (3.40, 0.78, 22.22 ppm; 3.21 A): 3 out of 11 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.8 3.2=100 HA THR 74 + QD2 LEU 126 OK 73 92 80 99 2.1-6.0 9493/2.1=54, 2188=44...(42) HB3 TYR 112 + QD1 LEU 79 OK 54 84 70 93 2.5-7.1 2.7/9978=36...(17) HA THR 74 - QD1 LEU 79 far 4 88 5 - 4.5-6.7 HB3 TYR 112 - QD2 LEU 95 far 3 59 5 - 4.3-10.0 HD2 PRO 98 - QD2 LEU 95 far 2 41 5 - 4.3-8.2 HB3 TYR 112 - QG2 THR 74 far 0 98 0 - 6.8-11.8 HA THR 74 - QG1 VAL 80 far 0 60 0 - 7.3-8.7 HA THR 74 - QD2 LEU 95 far 0 63 0 - 7.9-12.7 HB3 TYR 112 - QG1 VAL 80 far 0 56 0 - 8.1-11.3 HB3 TYR 112 - QD2 LEU 126 far 0 88 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (3.71, 0.78, 22.22 ppm; 2.81 A): 2 out of 16 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 74 + QD2 LEU 126 OK 90 92 100 98 1.6-4.0 9492/2.1=39, 2194=37...(41) HA ILE 91 - QD2 LEU 95 poor 13 54 45 53 2.0-7.0 3.6/9012=7, 8964/8468=7...(20) HA LEU 108 - QD2 LEU 95 far 0 61 0 - 4.5-9.3 HA LEU 108 - QD1 LEU 79 far 0 86 0 - 4.9-8.7 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 5.4-7.4 HA ILE 136 - QG1 VAL 80 far 0 57 0 - 5.5-7.5 HB THR 74 - QD1 LEU 79 far 0 88 0 - 5.8-8.2 HA ILE 91 - QG2 THR 74 far 0 93 0 - 6.6-9.7 HA ILE 91 - QD1 LEU 79 far 0 77 0 - 6.8-10.4 HB THR 74 - QD2 LEU 95 far 0 63 0 - 7.6-13.0 HA THR 107 - QD1 LEU 79 far 0 87 0 - 7.8-10.7 HA THR 107 - QD2 LEU 95 far 0 62 0 - 8.1-12.4 HB THR 74 - QG1 VAL 80 far 0 60 0 - 8.6-11.0 HA ILE 91 - QD2 LEU 126 far 0 82 0 - 9.1-11.7 HA LEU 108 - QG2 THR 74 far 0 99 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (0.78, 0.78, 22.22 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 88 88 - 100 QD2 LEU 95 + QD2 LEU 95 OK 61 61 - 100 QG1 VAL 80 + QG1 VAL 80 OK 52 52 - 100 Peak 2200 from cnoeabs.peaks (8.41, 0.78, 22.22 ppm; 3.58 A): 2 out of 13 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 2.9-4.1 6793=61, 8628/3.0=59...(21) H GLU 75 + QD2 LEU 126 OK 22 92 30 80 4.3-7.2 3.6/2188=23...(13) H TYR 117 - QD1 LEU 79 poor 18 82 30 74 4.1-7.3 10300/2.1=44...(7) H TYR 117 - QD2 LEU 126 far 0 86 0 - 6.2-12.7 H GLU 75 - QD1 LEU 79 far 0 88 0 - 6.3-8.7 H GLU 75 - QD2 LEU 95 far 0 63 0 - 6.6-11.1 H GLY 31 - QD2 LEU 95 far 0 57 0 - 6.9-12.8 H TYR 117 - QG2 THR 74 far 0 97 0 - 6.9-12.7 H TYR 117 - QD2 LEU 95 far 0 57 0 - 7.6-13.3 H LYS 61 - QD2 LEU 95 far 0 55 0 - 7.6-13.1 H TYR 117 - QG1 VAL 80 far 0 54 0 - 8.7-11.0 H SER 103 - QD2 LEU 95 far 0 55 0 - 9.8-12.9 H GLU 75 - QG1 VAL 80 far 0 60 0 - 9.8-11.3 Violated in 9 structures by 0.11 A. Peak 2201 from cnoeabs.peaks (8.41, 3.98, 59.14 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (3.98, 3.98, 59.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2203 from cnoeabs.peaks (2.12, 3.98, 59.14 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.2-2.5 3.0=100 HG2 GLU 81 - HA GLU 75 far 0 85 0 - 6.8-8.2 HB VAL 73 - HA GLU 75 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (1.98, 3.98, 59.14 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 75 + HA GLU 75 OK 99 100 100 99 2.4-3.0 3.0=99 HB3 ARG 124 - HA GLU 75 far 0 100 0 - 6.7-11.5 HB3 GLU 90 - HA GLU 75 far 0 60 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (2.20, 3.98, 59.14 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-4.2 2225=100, 1.8/2232=81...(21) Violated in 10 structures by 0.24 A. Peak 2206 from cnoeabs.peaks (2.29, 3.98, 59.14 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 3.2-4.2 2232=100, 1.8/2225=80...(21) HG2 GLU 120 - HA GLU 75 far 0 97 0 - 6.7-14.2 HG3 GLU 120 - HA GLU 75 far 0 68 0 - 7.1-12.9 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 7.8-9.9 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.1-12.1 Violated in 17 structures by 0.50 A. Peak 2207 from cnoeabs.peaks (6.79, 3.98, 59.14 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HA GLU 75 OK 100 100 100 100 3.4-3.6 3.6=100 QE TYR 112 - HA GLU 75 far 0 99 0 - 8.0-11.5 QD PHE 67 - HA GLU 75 far 0 57 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2208 from cnoeabs.peaks (3.85, 2.12, 28.78 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 72 + HB2 GLU 75 OK 100 100 100 100 3.9-4.3 2216/1.8=77...(20) HD2 PRO 118 + HG3 PRO 118 OK 52 52 100 100 2.3-3.0 2.3=100 HA GLN 133 - HG3 PRO 118 far 6 59 10 - 3.4-11.2 HB2 SER 127 - HG3 PRO 118 far 0 70 0 - 7.7-13.3 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.7-9.7 HA3 GLY 50 - HG3 PRO 118 far 0 38 0 - 8.3-13.5 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (8.41, 2.12, 28.78 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.8-3.6 6795=100, 6796/1.8=71...(24) H TYR 117 - HG3 PRO 118 far 3 65 5 - 3.9-7.1 Violated in 18 structures by 0.33 A. Peak 2210 from cnoeabs.peaks (3.98, 2.12, 28.78 ppm; 3.01 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-2.5 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 50 0 - 6.0-10.3 HA MET 113 - HG3 PRO 118 far 0 50 0 - 6.2-8.2 HA GLU 122 - HG3 PRO 118 far 0 50 0 - 7.5-11.1 HB3 SER 127 - HG3 PRO 118 far 0 66 0 - 7.5-14.3 HA3 GLY 94 - HB2 GLU 75 far 0 81 0 - 8.1-12.8 HA LYS 48 - HG3 PRO 118 far 0 45 0 - 8.2-13.1 HB3 SER 127 - HB2 GLU 75 far 0 97 0 - 8.9-14.5 HA LEU 69 - HB2 GLU 75 far 0 83 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (2.12, 2.12, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG3 PRO 118 + HG3 PRO 118 OK 59 59 - 100 Peak 2212 from cnoeabs.peaks (1.98, 2.12, 28.78 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HG3 PRO 118 far 3 59 5 - 3.9-9.5 HG3 GLU 122 - HG3 PRO 118 far 0 38 0 - 4.3-11.5 HB3 GLU 90 - HB2 GLU 75 far 0 60 0 - 6.9-11.7 HB3 ARG 124 - HB2 GLU 75 far 0 100 0 - 7.1-12.1 HB3 ARG 124 - HG3 PRO 118 far 0 71 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (2.20, 2.12, 28.78 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 46 - HG3 PRO 118 poor 18 71 25 - 4.2-8.9 HG2 PRO 129 - HG3 PRO 118 poor 15 50 30 - 3.7-7.9 HB2 MET 113 - HG3 PRO 118 far 4 71 5 - 5.5-10.4 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (2.29, 2.12, 28.78 ppm; 2.98 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 129 - HG3 PRO 118 far 0 41 0 - 4.8-8.8 HG2 GLU 120 - HG3 PRO 118 far 0 66 0 - 5.5-10.5 HG2 GLU 131 - HG3 PRO 118 far 0 60 0 - 6.1-15.2 HB3 MET 113 - HG3 PRO 118 far 0 56 0 - 6.2-9.8 HG3 GLU 120 - HG3 PRO 118 far 0 41 0 - 6.7-10.1 HG2 GLU 120 - HB2 GLU 75 far 0 97 0 - 8.0-15.3 HG3 GLU 120 - HB2 GLU 75 far 0 68 0 - 8.3-14.1 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 8.3-12.1 HG3 GLU 81 - HB2 GLU 75 far 0 100 0 - 9.0-11.6 Violated in 3 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (6.79, 2.12, 28.78 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 76 + HB2 GLU 75 OK 100 100 100 100 3.9-4.4 6807=87, 6808/1.8=80...(21) HE21 GLN 133 - HG3 PRO 118 far 3 57 5 - 4.0-12.9 QE TYR 112 - HG3 PRO 118 far 0 68 0 - 6.0-13.1 QE TYR 112 - HB2 GLU 75 far 0 99 0 - 8.4-12.1 QD PHE 67 - HB2 GLU 75 far 0 57 0 - 8.5-11.3 Violated in 20 structures by 0.45 A. Peak 2216 from cnoeabs.peaks (3.85, 1.98, 28.78 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 2.8-4.2 2114=76, 8645/2227=56...(20) HA MET 68 - HB3 GLU 75 far 0 99 0 - 6.7-9.9 HB2 SER 127 - HB3 GLU 75 far 0 99 0 - 9.8-15.1 Violated in 14 structures by 0.11 A. Peak 2217 from cnoeabs.peaks (8.41, 1.98, 28.78 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.6 6796=100, 6795/1.8=76...(21) Violated in 14 structures by 0.19 A. Peak 2218 from cnoeabs.peaks (3.98, 1.98, 28.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 2204=92, 6794/6796=48...(27) HA3 GLY 94 - HB3 GLU 75 far 0 81 0 - 7.5-11.5 HB3 SER 127 - HB3 GLU 75 far 0 97 0 - 8.1-14.4 HA LEU 69 - HB3 GLU 75 far 0 83 0 - 8.6-10.2 Violated in 1 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (2.12, 1.98, 28.78 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HB3 GLU 75 far 0 100 0 - 6.9-8.4 HG2 GLU 81 - HB3 GLU 75 far 0 85 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (1.98, 1.98, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 2221 from cnoeabs.peaks (2.20, 1.98, 28.78 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.0 2227=100, 1.8/2222=67...(25) Violated in 2 structures by 0.01 A. Peak 2222 from cnoeabs.peaks (2.29, 1.98, 28.78 ppm; 2.97 A): 1 out of 5 assignments used, quality = 0.99: * HG3 GLU 75 + HB3 GLU 75 OK 99 100 100 99 2.2-3.0 3.0=99 HG2 GLU 120 - HB3 GLU 75 far 0 97 0 - 6.6-15.8 HG3 GLU 120 - HB3 GLU 75 far 0 68 0 - 6.9-14.4 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 7.7-11.2 HG3 GLU 81 - HB3 GLU 75 far 0 100 0 - 7.9-10.9 Violated in 3 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (6.79, 1.98, 28.78 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HB3 GLU 75 OK 100 100 100 100 2.7-4.0 6808=100, 2215/1.8=67...(21) QE TYR 112 - HB3 GLU 75 far 0 99 0 - 7.6-11.8 QD PHE 67 - HB3 GLU 75 far 0 57 0 - 7.7-11.6 Violated in 7 structures by 0.11 A. Peak 2224 from cnoeabs.peaks (8.41, 2.20, 36.56 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.2-3.4 6797=82, 2231/1.8=71...(24) Violated in 1 structures by 0.01 A. Peak 2225 from cnoeabs.peaks (3.98, 2.20, 36.56 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.0-4.2 2205=71, 2232/1.8=68...(21) HA LEU 69 - HG2 GLU 75 far 0 83 0 - 7.0-8.3 HA3 GLY 94 - HG2 GLU 75 far 0 81 0 - 7.1-11.3 HB3 SER 127 - HG2 GLU 75 far 0 97 0 - 9.1-13.6 Violated in 19 structures by 0.55 A. Peak 2226 from cnoeabs.peaks (2.12, 2.20, 36.56 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 73 - HG2 GLU 75 poor 19 100 30 62 5.2-7.3 2113/8645=20...(10) HG2 GLU 81 - HG2 GLU 75 far 0 85 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (1.98, 2.20, 36.56 ppm; 2.77 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.2-3.0 2221=82, 2222/1.8=59...(24) HB3 GLU 90 - HG2 GLU 75 far 0 60 0 - 5.1-10.7 HB3 ARG 124 - HG2 GLU 75 far 0 100 0 - 7.9-11.3 HB2 LYS 34 - HG2 GLU 75 far 0 95 0 - 9.2-22.3 QE MET 113 - HG2 GLU 75 far 0 90 0 - 9.7-15.7 Violated in 6 structures by 0.04 A. Peak 2228 from cnoeabs.peaks (2.20, 2.20, 36.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 Peak 2229 from cnoeabs.peaks (2.29, 2.20, 36.56 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HG2 GLU 75 far 0 90 0 - 6.3-11.0 HG3 GLU 120 - HG2 GLU 75 far 0 68 0 - 6.9-12.0 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 7.4-11.2 HG2 GLU 120 - HG2 GLU 75 far 0 97 0 - 7.6-13.3 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (6.79, 2.20, 36.56 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.1-3.9 6799/2224=78...(24) QE TYR 112 - HG2 GLU 75 far 0 99 0 - 6.7-9.5 QD PHE 67 - HG2 GLU 75 far 0 57 0 - 7.1-11.1 HD21 ASN 96 - HG2 GLU 75 far 0 95 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (8.41, 2.29, 36.56 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.3-3.4 6798=99, 2224/1.8=69...(26) H TYR 117 - HG2 GLU 120 far 4 74 5 - 4.4-11.7 H GLU 75 - HG2 GLU 120 far 0 80 0 - 5.5-12.5 H GLU 75 - HG2 GLU 90 far 0 39 0 - 7.5-11.1 H SER 103 - HG3 GLU 142 far 0 67 0 - 9.4-21.4 Violated in 2 structures by 0.01 A. Peak 2232 from cnoeabs.peaks (3.98, 2.29, 36.56 ppm; 3.07 A): 1 out of 22 assignments used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.2-4.2 2206=79, 2225/1.8=69...(21) HB3 SER 127 - HG2 GLU 120 far 0 75 0 - 4.6-10.3 HB3 SER 127 - HG2 GLU 131 far 0 64 0 - 4.7-7.2 HA3 GLY 94 - HG2 GLU 90 far 0 26 0 - 5.6-11.5 HA3 GLY 143 - HG3 GLU 142 far 0 74 0 - 5.6-7.5 HB2 SER 138 - HG3 GLU 142 far 0 56 0 - 5.7-8.9 HA3 GLY 94 - HG3 GLU 75 far 0 81 0 - 6.1-10.4 HA MET 113 - HG2 GLU 120 far 0 58 0 - 6.1-10.1 HB3 SER 138 - HG3 GLU 142 far 0 56 0 - 6.1-10.0 HB3 SER 103 - HG3 GLU 142 far 0 64 0 - 6.4-19.4 HA LEU 69 - HG2 GLU 90 far 0 27 0 - 6.4-11.4 HA GLU 122 - HG2 GLU 120 far 0 58 0 - 6.6-8.7 HA GLU 75 - HG2 GLU 120 far 0 80 0 - 6.7-14.2 HA LEU 69 - HG3 GLU 75 far 0 83 0 - 7.2-8.8 HA PHE 106 - HG3 GLU 142 far 0 58 0 - 7.2-16.2 HA LEU 69 - HG2 GLU 120 far 0 60 0 - 8.4-13.5 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.1-12.1 HB2 SER 138 - HG2 GLU 131 far 0 50 0 - 9.2-13.5 HB3 SER 138 - HG2 GLU 131 far 0 50 0 - 9.2-11.8 HB3 SER 127 - HG3 GLU 75 far 0 97 0 - 9.6-15.1 HA LYS 114 - HG2 GLU 120 far 0 58 0 - 9.6-14.8 HA MET 113 - HG2 GLU 131 far 0 48 0 - 9.8-13.2 Violated in 20 structures by 0.78 A. Peak 2233 from cnoeabs.peaks (2.12, 2.29, 36.56 ppm; 2.85 A): 2 out of 17 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.5-3.0 2214=88, 1.8/2222=62...(23) HB3 GLU 142 + HG3 GLU 142 OK 48 48 100 100 2.8-3.0 3.0=86, 1.8/4843=56...(22) HB VAL 73 - HG2 GLU 120 far 0 80 0 - 4.8-9.7 HB VAL 73 - HG3 GLU 75 far 0 100 0 - 5.4-7.2 HG3 PRO 118 - HG2 GLU 120 far 0 67 0 - 5.5-10.5 HG3 PRO 118 - HG2 GLU 131 far 0 56 0 - 6.1-15.2 HB3 GLN 133 - HG2 GLU 131 far 0 45 0 - 6.7-9.0 HG2 GLU 81 - HG3 GLU 75 far 0 85 0 - 6.9-9.4 HB2 GLN 133 - HG2 GLU 131 far 0 46 0 - 7.3-9.2 HG2 GLU 81 - HG2 GLU 120 far 0 62 0 - 7.7-14.1 HB VAL 73 - HG2 GLU 90 far 0 39 0 - 7.8-11.8 HB2 GLU 75 - HG2 GLU 120 far 0 80 0 - 8.0-15.3 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.3-12.1 HG2 GLU 81 - HG2 GLU 90 far 0 28 0 - 8.5-11.4 HG2 GLU 81 - HG2 GLU 131 far 0 52 0 - 9.2-12.3 HB VAL 73 - HG2 GLU 131 far 0 68 0 - 9.8-15.2 HB2 GLN 133 - HG2 GLU 120 far 0 56 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (1.98, 2.29, 36.56 ppm; 2.81 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.2-3.0 2222=85, 2227/1.8=67...(26) HB2 GLU 142 + HG3 GLU 142 OK 72 72 100 99 2.2-2.9 3.0=82, 4833/4836=37...(19) HB3 ARG 124 - HG2 GLU 120 poor 15 80 60 31 1.7-5.6 9495/9494=12...(6) QE MET 113 - HG2 GLU 120 far 3 67 5 - 3.9-10.0 HG3 GLU 122 - HG2 GLU 120 far 0 44 0 - 4.3-9.9 HB3 GLU 90 - HG3 GLU 75 far 0 60 0 - 5.3-9.6 QE MET 113 - HG2 GLU 131 far 0 56 0 - 6.6-9.7 HB3 GLU 75 - HG2 GLU 120 far 0 80 0 - 6.6-15.8 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 7.7-11.2 HB2 LYS 34 - HG2 GLU 120 far 0 71 0 - 7.7-23.2 QE MET 59 - HG2 GLU 90 far 0 33 0 - 7.9-12.9 HB3 ARG 124 - HG3 GLU 75 far 0 100 0 - 8.4-11.6 HG3 GLU 122 - HG2 GLU 131 far 0 36 0 - 9.4-17.1 QE MET 113 - HG3 GLU 75 far 0 90 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (2.20, 2.29, 36.56 ppm; 2.50 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 129 - HG2 GLU 120 far 0 58 0 - 5.5-11.1 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 6.3-11.0 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 6.8-9.6 HG2 PRO 129 - HG2 GLU 131 far 0 48 0 - 7.5-10.2 HG2 GLU 75 - HG2 GLU 120 far 0 80 0 - 7.6-13.3 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 7.6-11.3 HB2 MET 113 - HG2 GLU 131 far 0 68 0 - 8.6-13.3 HB2 MET 46 - HG2 GLU 120 far 0 80 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2236 from cnoeabs.peaks (2.29, 2.29, 36.56 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 75 75 - 100 HG3 GLU 142 + HG3 GLU 142 OK 64 64 - 100 HG2 GLU 131 + HG2 GLU 131 OK 58 58 - 100 HG2 GLU 90 + HG2 GLU 90 OK 31 31 - 100 Peak 2237 from cnoeabs.peaks (6.79, 2.29, 36.56 ppm; 3.96 A): 1 out of 12 assignments used, quality = 1.00: * H LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.1-4.4 6799/2231=72, 6810=70...(25) QE TYR 112 - HG2 GLU 120 poor 13 77 60 29 3.6-8.8 9442/3.8=21, 9401/10697=8 QD PHE 67 - HG2 GLU 120 far 0 39 0 - 5.8-14.6 H LYS 76 - HG2 GLU 90 far 0 39 0 - 6.0-9.7 QD PHE 67 - HG3 GLU 75 far 0 57 0 - 7.0-10.1 QE TYR 112 - HG3 GLU 75 far 0 99 0 - 7.3-10.6 H LYS 76 - HG2 GLU 120 far 0 80 0 - 7.6-13.8 QE TYR 112 - HG2 GLU 131 far 0 65 0 - 8.1-13.7 QE TYR 112 - HG2 GLU 90 far 0 37 0 - 8.5-13.0 HE21 GLN 133 - HG2 GLU 131 far 0 55 0 - 9.3-12.2 HD21 ASN 96 - HG3 GLU 75 far 0 95 0 - 9.4-17.5 HD21 ASN 96 - HG2 GLU 90 far 0 33 0 - 9.9-15.8 Violated in 5 structures by 0.06 A. Peak 2238 from cnoeabs.peaks (6.79, 4.15, 54.47 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA LYS 76 OK 100 100 100 100 2.8-2.9 3.0=100 QE TYR 112 - HA LYS 76 far 0 99 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (4.15, 4.15, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HA LYS 76 OK 100 100 - 100 Peak 2240 from cnoeabs.peaks (1.46, 4.15, 54.47 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 126 - HA LYS 76 far 0 100 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.86, 4.15, 54.47 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 85 - HA LYS 76 far 0 100 0 - 6.7-9.1 HB3 LEU 126 - HA LYS 76 far 0 89 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (1.16, 4.15, 54.47 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.8-4.0 2274=79, 1.8/2285=67...(26) HB2 LEU 72 - HA LYS 76 far 0 100 0 - 6.6-8.6 QD1 LEU 69 - HA LYS 76 far 0 100 0 - 8.9-12.2 Violated in 6 structures by 0.03 A. Peak 2243 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-4.2 2285=65, 1.8/2242=62...(24) HD2 LYS 76 + HA LYS 76 OK 65 100 65 100 2.3-5.2 2296=100, 1.8/2245=64...(30) HG3 LYS 85 - HA LYS 76 far 0 99 0 - 6.6-9.8 HG2 LYS 93 - HA LYS 76 far 0 100 0 - 9.0-15.5 HB3 LEU 79 - HA LYS 76 far 0 76 0 - 10.0-11.8 Violated in 10 structures by 0.28 A. Peak 2244 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-4.2 2285=65, 1.8/2242=62...(24) * HD2 LYS 76 + HA LYS 76 OK 65 100 65 100 2.3-5.2 2296=100, 1.8/2245=64...(30) HG3 LYS 85 - HA LYS 76 far 0 97 0 - 6.6-9.8 HG2 LYS 93 - HA LYS 76 far 0 100 0 - 9.0-15.5 HB3 LEU 79 - HA LYS 76 far 0 85 0 - 10.0-11.8 Violated in 10 structures by 0.29 A. Peak 2245 from cnoeabs.peaks (1.34, 4.15, 54.47 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.95: * HD3 LYS 76 + HA LYS 76 OK 95 100 95 100 2.4-5.0 2307=97, 1.8/2296=79...(27) HG2 LYS 85 - HA LYS 76 far 0 73 0 - 5.9-10.9 HB VAL 82 - HA LYS 76 far 0 71 0 - 7.3-9.3 Violated in 19 structures by 0.57 A. Peak 2246 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-5.3 3.0/2296=97, 3.0/2245=95...(29) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 4.3-6.3 3.0/2296=97, 3.0/2245=95...(29) Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 4.3-6.3 3.0/2296=97, 3.0/2245=95...(29) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-5.3 3.0/2296=97, 3.0/2245=95...(29) Violated in 0 structures by 0.00 A. Peak 2248 from cnoeabs.peaks (7.36, 4.15, 54.47 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA LYS 76 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (3.19, 1.46, 31.92 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 73 + HB2 LYS 76 OK 100 100 100 100 4.4-5.0 2164=100, 6802/6812=79...(27) HD3 ARG 124 - HB3 LYS 123 poor 15 48 45 69 4.8-7.4 6.2/7543=32...(5) HB3 TYR 117 - HB3 LYS 123 far 0 46 0 - 9.4-12.8 HG3 MET 46 - HB3 LYS 123 far 0 52 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (6.79, 1.46, 31.92 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-3.6 4.0=100 QD PHE 67 - HB3 LYS 123 poor 10 41 25 - 3.8-10.4 QE TYR 112 - HB3 LYS 123 far 0 80 0 - 6.3-12.3 QE TYR 112 - HB2 LYS 76 far 0 99 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (4.15, 1.46, 31.92 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-2.9 2.9=100 HA GLU 120 + HB3 LYS 123 OK 53 77 100 69 3.1-5.4 4105/1.8=37, 4013=30...(9) HA PHE 38 - HB3 LYS 123 poor 11 68 50 32 3.5-12.5 4105/1.8=11, 4013=7...(8) HA TRP 88 - HB2 LYS 76 far 0 87 0 - 6.1-8.1 HG1 THR 74 - HB3 LYS 123 far 0 66 0 - 7.0-12.3 HA3 GLY 125 - HB3 LYS 123 far 0 83 0 - 7.1-8.9 HG1 THR 74 - HB2 LYS 76 far 0 87 0 - 7.8-8.9 HA LEU 126 - HB2 LYS 76 far 0 100 0 - 9.0-12.6 HB2 SER 44 - HB3 LYS 123 far 0 80 0 - 9.8-14.3 HA LEU 126 - HB3 LYS 123 far 0 83 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (1.46, 1.46, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HB2 LYS 76 OK 100 100 - 100 HB3 LYS 123 + HB3 LYS 123 OK 81 81 - 100 Peak 2253 from cnoeabs.peaks (1.86, 1.46, 31.92 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 + HB2 LYS 76 OK 23 100 30 76 4.6-6.9 8801/8655=14...(26) HB3 LEU 126 - HB2 LYS 76 far 0 89 0 - 7.8-10.5 HG LEU 69 - HB3 LYS 123 far 0 83 0 - 8.3-15.9 HB3 LEU 126 - HB3 LYS 123 far 0 68 0 - 9.4-11.2 HB2 LYS 93 - HB2 LYS 76 far 0 92 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (1.16, 1.46, 31.92 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.7-3.0 3.0=100 QD1 LEU 26 - HB3 LYS 123 far 0 72 0 - 5.8-12.7 HB2 LEU 72 - HB2 LYS 76 far 0 100 0 - 6.4-8.1 QD1 LEU 69 - HB3 LYS 123 far 0 83 0 - 7.4-13.8 QD1 LEU 69 - HB2 LYS 76 far 0 100 0 - 8.0-11.1 QG2 THR 92 - HB2 LYS 76 far 0 97 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 5 out of 10 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.9 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.7 3.5=100 HB2 LYS 123 + HB3 LYS 123 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 LYS 85 + HB2 LYS 76 OK 55 99 60 93 4.7-8.1 3.0/2253=24, 2618/1.8=22...(51) HB2 GLU 122 + HB3 LYS 123 OK 23 66 35 99 4.5-7.1 4071/3.9=40, ~11034=30...(34) HG2 LYS 34 - HB3 LYS 123 far 5 46 10 - 4.6-22.2 HG2 LYS 93 - HB2 LYS 76 far 0 100 0 - 9.3-14.5 HB3 LEU 79 - HB2 LYS 76 far 0 76 0 - 9.3-10.8 HB3 LEU 79 - HB3 LYS 123 far 0 57 0 - 9.5-12.6 QB ALA 135 - HB2 LYS 76 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 5 out of 9 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.7 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 LYS 123 + HB3 LYS 123 OK 72 72 100 100 1.8-1.8 1.8=100 HG3 LYS 85 + HB2 LYS 76 OK 54 97 60 93 4.7-8.1 3.0/2253=24, 2618/1.8=21...(51) HB2 GLU 122 + HB3 LYS 123 OK 20 59 35 99 4.5-7.1 4071/3.9=34, ~11034=30...(34) HG2 LYS 93 - HB2 LYS 76 far 0 100 0 - 9.3-14.5 HB3 LEU 79 - HB2 LYS 76 far 0 85 0 - 9.3-10.8 HB3 LEU 79 - HB3 LYS 123 far 0 65 0 - 9.5-12.6 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (1.34, 1.46, 31.92 ppm; 4.39 A): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 HG2 LYS 85 + HB2 LYS 76 OK 31 73 45 95 3.9-9.0 3.0/2253=27, ~2618=17...(58) HB VAL 82 + HB2 LYS 76 OK 28 71 40 100 5.6-7.4 2.1/8655=83, ~8821=44...(28) Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.7-4.0 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.5-4.1 5.1=100 HB3 TYR 119 + HB3 LYS 123 OK 54 54 100 100 3.9-6.9 1.8/11101=71, ~11607=60...(12) HB2 PHE 38 + HB3 LYS 123 OK 25 44 95 59 3.1-12.5 3.0/4117=20, ~4105=17...(8) HB3 TYR 70 - HB3 LYS 123 lone 3 44 85 7 6.0-9.8 4007/4013=5 HB2 ASP 41 - HB3 LYS 123 lone 2 73 50 6 5.8-11.4 796/4117=4 HB3 ASN 84 - HB2 LYS 76 far 0 76 0 - 8.7-11.5 HB3 ASP 40 - HB3 LYS 123 far 0 83 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.5-4.1 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.7-4.0 5.1=100 HB3 TYR 119 + HB3 LYS 123 OK 62 63 100 100 3.9-6.9 1.8/11101=71, ~11607=60...(12) HB2 ASP 41 - HB3 LYS 123 lone 3 78 50 7 5.8-11.4 796/4117=4 HB3 ASN 84 - HB2 LYS 76 far 0 85 0 - 8.7-11.5 HB3 ASP 40 - HB3 LYS 123 far 0 80 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (3.19, 1.86, 31.92 ppm; 6.80 A): 2 out of 12 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.3-5.4 2164/1.8=100...(26) HA VAL 73 + HB3 LYS 85 OK 57 69 90 91 6.9-8.4 8804/11054=42...(11) HG3 MET 46 - HB3 LYS 48 poor 19 42 95 47 5.8-8.7 8197/4.3=15, 1074/3.8=12...(8) HG3 MET 46 - HB2 LYS 48 poor 11 57 55 36 6.9-9.6 8197/4.3=15, 1074/3.8=12...(4) HB3 TYR 117 - HB3 LYS 48 far 5 36 15 - 7.8-13.6 HB3 TYR 117 - HB2 LYS 48 far 3 50 5 - 7.8-13.9 HD2 ARG 55 - HB2 LYS 36 far 0 65 0 - 8.5-20.2 HD3 ARG 55 - HB2 LYS 36 far 0 69 0 - 8.8-19.9 HA VAL 73 - HB2 LYS 93 far 0 73 0 - 9.0-12.3 HD3 ARG 140 - HB3 LYS 48 far 0 40 0 - 9.1-21.0 HD3 ARG 124 - HB3 LYS 76 far 0 65 0 - 9.3-14.3 HD3 ARG 140 - HB2 LYS 48 far 0 55 0 - 9.4-21.6 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (6.79, 1.86, 31.92 ppm; 4.17 A): 1 out of 10 assignments used, quality = 1.00: * H LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.6-3.5 4.0=100 HD21 ASN 96 - HB2 LYS 93 far 3 65 5 - 5.0-10.8 QD PHE 67 - HB2 LYS 36 far 2 33 5 - 3.0-11.6 QE TYR 112 - HB3 LYS 76 far 0 99 0 - 7.3-9.7 H LYS 76 - HB3 LYS 85 far 0 69 0 - 7.7-9.4 QE TYR 112 - HB2 LYS 93 far 0 70 0 - 8.9-14.9 HD21 ASN 96 - HB2 LYS 36 far 0 61 0 - 9.2-25.6 QD PHE 67 - HB2 LYS 93 far 0 35 0 - 9.7-13.7 QE TYR 112 - HB3 LYS 85 far 0 66 0 - 9.8-11.5 H LYS 76 - HB2 LYS 93 far 0 73 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.15, 1.86, 31.92 ppm; 4.17 A): 1 out of 17 assignments used, quality = 1.00: * HA LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 SER 44 - HB3 LYS 48 far 3 66 5 - 5.3-7.9 HA TRP 88 - HB3 LYS 76 far 0 87 0 - 6.1-7.9 HA TRP 88 - HB3 LYS 85 far 0 54 0 - 6.3-9.1 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 6.3-7.6 HA LEU 64 - HB2 LYS 93 far 0 56 0 - 6.5-12.0 HB3 SER 44 - HB2 LYS 48 far 0 86 0 - 6.5-9.4 HB2 SER 44 - HB2 LYS 48 far 0 86 0 - 6.7-9.2 HA LYS 76 - HB3 LYS 85 far 0 69 0 - 6.7-9.1 HG1 THR 74 - HB3 LYS 76 far 0 87 0 - 6.7-9.0 HA TRP 88 - HB2 LYS 93 far 0 57 0 - 7.3-9.8 HA PHE 38 - HB2 LYS 36 far 0 55 0 - 7.7-9.0 HA LEU 126 - HB3 LYS 76 far 0 100 0 - 8.9-13.0 HA LEU 64 - HB2 LYS 36 far 0 52 0 - 9.5-18.1 HB2 SER 44 - HB2 LYS 36 far 0 66 0 - 9.6-16.3 HA ARG 145 - HB3 LYS 85 far 0 38 0 - 9.9-25.3 HB3 SER 44 - HB2 LYS 36 far 0 66 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 2264 from cnoeabs.peaks (1.46, 1.86, 31.92 ppm; 2.86 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 48 + HB2 LYS 48 OK 84 84 100 100 2.2-3.0 2.9=99, 1141/3.0=37...(35) HG2 LYS 48 + HB3 LYS 48 OK 64 64 100 100 2.4-3.0 2.9=99, 1141/3.0=37...(40) HB2 LYS 76 - HB3 LYS 85 far 0 69 0 - 4.6-6.9 HG3 LYS 86 - HB3 LYS 85 far 0 64 0 - 5.0-7.4 HB3 LEU 29 - HB2 LYS 36 far 0 35 0 - 6.2-14.3 HB3 LEU 66 - HB2 LYS 36 far 0 67 0 - 7.4-12.0 HB3 LEU 29 - HB2 LYS 93 far 0 37 0 - 8.1-14.2 HG LEU 126 - HB3 LYS 76 far 0 100 0 - 8.5-12.9 HB2 LYS 76 - HB2 LYS 93 far 0 73 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (1.86, 1.86, 31.92 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB3 LYS 76 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 83 83 - 100 HB3 LYS 85 + HB3 LYS 85 OK 68 68 - 100 HB2 LYS 93 + HB2 LYS 93 OK 62 62 - 100 HB2 LYS 36 + HB2 LYS 36 OK 58 58 - 100 HB3 LYS 48 + HB3 LYS 48 OK 55 55 - 100 Peak 2266 from cnoeabs.peaks (1.16, 1.86, 31.92 ppm; 4.05 A): 1 out of 17 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 QD1 LEU 26 - HB2 LYS 36 poor 15 58 25 - 2.9-9.0 HB2 LEU 72 - HB3 LYS 76 far 10 100 10 - 5.1-8.0 QG2 THR 92 - HB2 LYS 93 far 3 68 5 - 5.2-6.9 HG2 LYS 76 - HB3 LYS 85 far 0 69 0 - 6.4-8.2 HB2 LEU 72 - HB2 LYS 93 far 0 73 0 - 6.6-9.2 QG2 THR 18 - HB2 LYS 36 far 0 42 0 - 6.9-25.9 QD1 LEU 69 - HB3 LYS 76 far 0 100 0 - 7.0-10.6 HG2 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.8-12.4 QD1 LEU 69 - HB2 LYS 93 far 0 73 0 - 7.8-10.9 QG2 THR 92 - HB3 LYS 76 far 0 97 0 - 8.3-10.3 QG2 THR 92 - HB3 LYS 85 far 0 64 0 - 8.4-11.2 QG2 THR 18 - HB2 LYS 93 far 0 45 0 - 8.4-21.9 HB3 LEU 108 - HB2 LYS 93 far 0 50 0 - 8.5-12.1 QD1 LEU 69 - HB3 LYS 85 far 0 69 0 - 9.2-12.3 HB3 LEU 108 - HB3 LYS 85 far 0 47 0 - 9.6-15.0 HB3 LEU 108 - HB3 LYS 76 far 0 78 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (1.53, 1.86, 31.92 ppm; 3.85 A): 5 out of 22 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.2-2.5 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.2-2.9 3.0=100 HG3 LYS 85 + HB3 LYS 76 OK 38 99 45 84 4.1-9.6 2618=26, 10049/8891=14...(22) HG3 LYS 76 - HB3 LYS 85 far 0 69 0 - 5.5-7.6 HD2 LYS 76 - HB3 LYS 85 far 0 68 0 - 5.6-8.4 QB ALA 135 - HB3 LYS 85 far 0 68 0 - 6.8-9.2 HG2 LYS 34 - HB2 LYS 36 far 0 36 0 - 6.8-10.7 HB2 LEU 29 - HB2 LYS 36 far 0 69 0 - 7.3-14.2 HB2 LEU 29 - HB2 LYS 93 far 0 73 0 - 7.4-14.0 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.7-11.7 HG2 LYS 93 - HB3 LYS 76 far 0 100 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 76 0 - 8.0-11.5 HG2 ARG 55 - HB2 LYS 36 far 0 55 0 - 8.4-20.2 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 8.6-12.6 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.6-13.2 HB2 GLU 122 - HB3 LYS 48 far 0 54 0 - 9.5-12.6 HG3 ARG 55 - HB2 LYS 36 far 0 52 0 - 9.7-21.4 HG3 PRO 57 - HB2 LYS 36 far 0 65 0 - 9.8-18.2 HB2 GLU 122 - HB2 LYS 48 far 0 72 0 - 9.9-13.7 HB3 LEU 79 - HB3 LYS 85 far 0 45 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (1.53, 1.86, 31.92 ppm; 3.83 A): 5 out of 21 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.2-2.5 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.2-2.9 3.0=100 HG3 LYS 85 + HB3 LYS 76 OK 36 97 45 83 4.1-9.6 2618=25, ~2253=14...(21) HG3 LYS 76 - HB3 LYS 85 far 0 68 0 - 5.5-7.6 HD2 LYS 76 - HB3 LYS 85 far 0 69 0 - 5.6-8.4 QB ALA 135 - HB3 LYS 85 far 0 66 0 - 6.8-9.2 HB2 LEU 29 - HB2 LYS 36 far 0 67 0 - 7.3-14.2 HB2 LEU 29 - HB2 LYS 93 far 0 71 0 - 7.4-14.0 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.7-11.7 HG2 LYS 93 - HB3 LYS 76 far 0 100 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 85 0 - 8.0-11.5 HG2 ARG 55 - HB2 LYS 36 far 0 61 0 - 8.4-20.2 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 8.6-12.6 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.6-13.2 HB2 GLU 122 - HB3 LYS 48 far 0 47 0 - 9.5-12.6 HG3 ARG 55 - HB2 LYS 36 far 0 58 0 - 9.7-21.4 HG3 PRO 57 - HB2 LYS 36 far 0 61 0 - 9.8-18.2 HB2 GLU 122 - HB2 LYS 48 far 0 64 0 - 9.9-13.7 HB3 LEU 79 - HB3 LYS 85 far 0 52 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (1.34, 1.86, 31.92 ppm; 4.25 A): 5 out of 10 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG2 LYS 85 + HB3 LYS 85 OK 43 43 100 100 2.2-3.0 3.0=100 HB3 ARG 49 + HB3 LYS 48 OK 41 69 75 78 5.2-6.7 6465/4.3=57...(11) HB VAL 82 + HB3 LYS 76 OK 39 71 55 100 4.4-8.0 ~8655=55, ~8821=41...(29) HG2 LYS 85 + HB3 LYS 76 OK 21 73 35 83 3.7-10.6 1.8/2618=23, ~2253=17...(19) HD3 LYS 76 - HB3 LYS 85 far 10 69 15 - 5.3-9.3 HB3 ARG 49 - HB2 LYS 48 far 9 89 10 - 5.2-6.7 HB VAL 82 - HB3 LYS 85 poor 8 42 20 - 5.7-6.7 QB ALA 60 - HB2 LYS 93 far 0 71 0 - 6.4-12.4 HD3 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.9-13.5 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (7.36, 1.86, 31.92 ppm; 4.41 A): 3 out of 7 assignments used, quality = 1.00: * H GLY 77 + HB3 LYS 76 OK 99 100 100 99 2.8-4.5 4.6=87, 6822/6813=77...(13) H ARG 49 + HB2 LYS 48 OK 55 55 100 100 2.5-4.2 4.3=100 H ARG 49 + HB3 LYS 48 OK 40 40 100 100 2.6-4.0 4.3=100 H ASP 41 - HB2 LYS 36 far 8 54 15 - 5.4-8.8 QD PHE 43 - HB2 LYS 36 far 0 64 0 - 7.1-10.1 H GLY 77 - HB3 LYS 85 far 0 69 0 - 7.5-8.8 QD PHE 43 - HB3 LYS 48 far 0 64 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (6.79, 1.16, 24.82 ppm; 3.92 A): 1 out of 9 assignments used, quality = 1.00: * H LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.6-3.0 6814=100, 2284/1.8=78...(39) QD PHE 67 - QD1 LEU 26 poor 14 26 85 63 2.3-6.3 4.3/8408=24, 4.8/8441=21...(10) HD21 ASN 96 - QD1 LEU 26 far 5 50 10 - 4.2-15.1 QE TYR 112 - QD1 LEU 26 far 0 55 0 - 5.5-10.2 QE TYR 112 - HG2 LYS 76 far 0 99 0 - 6.1-9.3 HD21 ASN 96 - HG2 LYS 76 far 0 95 0 - 9.7-19.5 HZ3 TRP 17 - QD1 LEU 26 far 0 44 0 - 9.8-20.3 QD PHE 67 - HG2 LYS 76 far 0 57 0 - 9.8-11.9 H LYS 76 - QD1 LEU 26 far 0 57 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (4.15, 1.16, 24.82 ppm; 3.84 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-4.0 2242=100, 2285/1.8=76...(26) HA PHE 38 - QD1 LEU 26 poor 14 45 30 - 4.3-10.2 HG1 THR 74 - HG2 LYS 76 far 9 87 10 - 5.3-7.1 HA TRP 88 - HG2 LYS 76 far 4 87 5 - 5.2-7.6 HA LEU 64 - QD1 LEU 26 far 4 42 10 - 3.8-8.7 HA LEU 126 - HG2 LYS 76 far 0 100 0 - 7.0-11.9 HA GLU 120 - QD1 LEU 26 far 0 52 0 - 7.2-11.7 HG1 THR 74 - QD1 LEU 26 far 0 44 0 - 8.8-13.1 HA TRP 88 - QD1 LEU 26 far 0 44 0 - 8.9-14.2 HB2 SER 44 - QD1 LEU 26 far 0 55 0 - 9.8-14.1 HB3 SER 44 - QD1 LEU 26 far 0 55 0 - 9.9-14.9 Violated in 1 structures by 0.01 A. Peak 2275 from cnoeabs.peaks (1.46, 1.16, 24.82 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LEU 66 + QD1 LEU 26 OK 54 55 100 99 1.7-4.5 ~10961=44, ~11465=35...(27) HB3 LEU 29 - QD1 LEU 26 poor 6 28 20 - 4.7-7.3 HB3 LYS 123 - QD1 LEU 26 far 0 55 0 - 5.8-12.7 HG LEU 126 - HG2 LYS 76 far 0 100 0 - 8.1-10.9 HG LEU 126 - QD1 LEU 26 far 0 56 0 - 8.9-15.5 HB3 LYS 114 - QD1 LEU 26 far 0 42 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (1.86, 1.16, 24.82 ppm; 3.82 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LYS 36 - QD1 LEU 26 far 7 48 15 - 2.9-9.0 HB3 GLU 28 - QD1 LEU 26 far 6 57 10 - 4.6-8.5 HG LEU 69 - QD1 LEU 26 far 3 57 5 - 4.4-9.1 HB3 LEU 126 - HG2 LYS 76 far 0 89 0 - 6.1-9.8 HB3 LYS 85 - HG2 LYS 76 far 0 100 0 - 6.4-8.2 HB2 LYS 93 - HG2 LYS 76 far 0 92 0 - 7.8-12.4 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (1.16, 1.16, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 76 + HG2 LYS 76 OK 100 100 - 100 QD1 LEU 26 + QD1 LEU 26 OK 48 48 - 100 Peak 2278 from cnoeabs.peaks (1.53, 1.16, 24.82 ppm; 2.67 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 98 100 100 98 2.2-3.0 3.0=73, 2296/2242=28...(34) HG2 LYS 34 - QD1 LEU 26 poor 7 29 25 - 3.5-12.1 HG3 PRO 57 - QD1 LEU 26 far 0 54 0 - 4.9-9.5 HB2 LEU 29 - QD1 LEU 26 far 0 57 0 - 5.4-7.8 HB2 LYS 123 - QD1 LEU 26 far 0 52 0 - 5.6-12.2 HG3 LYS 85 - HG2 LYS 76 far 0 99 0 - 6.3-9.0 HG3 ARG 55 - QD1 LEU 26 far 0 42 0 - 6.3-13.4 HB3 LEU 79 - HG2 LYS 76 far 0 76 0 - 6.8-10.5 HG2 LYS 93 - HG2 LYS 76 far 0 100 0 - 7.4-14.4 HG2 ARG 55 - QD1 LEU 26 far 0 45 0 - 7.5-12.8 HG3 LYS 76 - QD1 LEU 26 far 0 57 0 - 9.3-15.2 QB ALA 135 - HG2 LYS 76 far 0 100 0 - 9.5-11.9 HB2 GLU 122 - QD1 LEU 26 far 0 44 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.53, 1.16, 24.82 ppm; 3.02 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - QD1 LEU 26 far 0 50 0 - 4.9-9.5 HB2 LEU 29 - QD1 LEU 26 far 0 55 0 - 5.4-7.8 HB2 LYS 123 - QD1 LEU 26 far 0 48 0 - 5.6-12.2 HG3 LYS 85 - HG2 LYS 76 far 0 97 0 - 6.3-9.0 HG3 ARG 55 - QD1 LEU 26 far 0 48 0 - 6.3-13.4 HB3 LEU 79 - HG2 LYS 76 far 0 85 0 - 6.8-10.5 HG2 LYS 93 - HG2 LYS 76 far 0 100 0 - 7.4-14.4 HG2 ARG 55 - QD1 LEU 26 far 0 50 0 - 7.5-12.8 HG3 LYS 76 - QD1 LEU 26 far 0 57 0 - 9.3-15.2 QB ALA 135 - HG2 LYS 76 far 0 99 0 - 9.5-11.9 HB2 GLU 122 - QD1 LEU 26 far 0 38 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (1.34, 1.16, 24.82 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 82 - HG2 LYS 76 far 4 71 5 - 4.5-7.3 HG2 LYS 85 - HG2 LYS 76 far 0 73 0 - 5.8-10.1 QB ALA 60 - QD1 LEU 26 far 0 55 0 - 8.0-13.1 HD3 LYS 76 - QD1 LEU 26 far 0 57 0 - 9.3-16.2 HB VAL 82 - QD1 LEU 26 far 0 34 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (2.76, 1.16, 24.82 ppm; 4.24 A): 2 out of 15 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.2-4.1 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-4.2 3.9=100 HB2 PHE 38 - QD1 LEU 26 poor 11 28 75 52 2.1-8.4 ~10555=27, ~10881=20...(6) HB3 TYR 70 - QD1 LEU 26 poor 10 28 35 - 3.8-8.6 HB3 ASP 40 - QD1 LEU 26 far 3 57 5 - 5.5-11.4 HB2 ASN 96 - QD1 LEU 26 far 2 41 5 - 4.6-12.2 HG3 GLN 111 - QD1 LEU 26 far 0 38 0 - 6.2-11.9 HB3 PHE 43 - QD1 LEU 26 far 0 51 0 - 6.5-10.8 HB2 ASP 41 - QD1 LEU 26 far 0 49 0 - 7.0-12.8 HB3 TYR 119 - QD1 LEU 26 far 0 35 0 - 7.1-12.0 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 8.7-14.0 HB3 TYR 70 - HG2 LYS 76 far 0 60 0 - 9.1-11.3 HB2 ASN 54 - QD1 LEU 26 far 0 55 0 - 9.6-14.8 HE3 LYS 76 - QD1 LEU 26 far 0 57 0 - 9.8-16.2 HB3 ASN 84 - HG2 LYS 76 far 0 76 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (2.76, 1.16, 24.82 ppm; 4.24 A): 2 out of 12 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-4.2 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.2-4.1 3.9=100 HB3 ASP 40 - QD1 LEU 26 far 3 55 5 - 5.5-11.4 HB2 ASN 96 - QD1 LEU 26 far 2 35 5 - 4.6-12.2 HG3 GLN 111 - QD1 LEU 26 far 0 44 0 - 6.2-11.9 HB3 PHE 43 - QD1 LEU 26 far 0 46 0 - 6.5-10.8 HB2 ASP 41 - QD1 LEU 26 far 0 53 0 - 7.0-12.8 HB3 TYR 119 - QD1 LEU 26 far 0 41 0 - 7.1-12.0 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 8.7-14.0 HB2 ASN 54 - QD1 LEU 26 far 0 51 0 - 9.6-14.8 HE3 LYS 76 - QD1 LEU 26 far 0 57 0 - 9.8-16.2 HB3 ASN 84 - HG2 LYS 76 far 0 85 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (6.79, 1.53, 24.82 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * H LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-3.4 6814/1.8=81, 6812/3.0=66...(35) QE TYR 112 - HG3 LYS 76 far 0 99 0 - 6.3-8.6 HD21 ASN 96 - HG2 LYS 93 far 0 87 0 - 6.4-12.5 QD PHE 67 - HG2 LYS 93 far 0 51 0 - 8.8-15.4 H LYS 76 - HG2 LYS 93 far 0 95 0 - 8.9-15.4 HD21 ASN 96 - HG3 LYS 76 far 0 95 0 - 9.0-18.9 HZ3 TRP 17 - HG2 LYS 93 far 0 79 0 - 9.4-26.9 QE TYR 112 - HG2 LYS 93 far 0 92 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (4.15, 1.53, 24.82 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.0-4.2 2242/1.8=77, 4.1=74...(26) HA TRP 88 + HG3 LYS 76 OK 35 87 70 58 4.6-6.8 8930/8661=21...(11) HG1 THR 74 - HG3 LYS 76 far 0 87 0 - 6.5-7.8 HA LEU 64 - HG2 LYS 93 far 0 77 0 - 7.0-13.0 HA TRP 88 - HG2 LYS 93 far 0 79 0 - 7.8-10.6 HA LEU 126 - HG3 LYS 76 far 0 100 0 - 8.6-12.5 HA LYS 76 - HG2 LYS 93 far 0 95 0 - 9.0-15.5 Violated in 18 structures by 0.18 A. Peak 2286 from cnoeabs.peaks (1.46, 1.53, 24.82 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 LEU 29 - HG2 LYS 93 far 0 53 0 - 7.8-15.2 HG LEU 126 - HG3 LYS 76 far 0 100 0 - 9.1-11.9 HB2 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (1.86, 1.53, 24.82 ppm; 3.58 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 84 84 100 100 2.2-2.5 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 100 0 - 5.5-7.6 HB3 LEU 126 - HG3 LYS 76 far 0 89 0 - 7.5-10.4 HB2 LYS 93 - HG3 LYS 76 far 0 92 0 - 7.7-11.7 HB3 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.8-15.2 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.2-11.1 HB3 GLU 28 - HG2 LYS 93 far 0 95 0 - 8.4-20.6 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (1.16, 1.53, 24.82 ppm; 2.84 A): 1 out of 12 assignments used, quality = 1.00: * HG2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 72 - HG3 LYS 76 far 10 100 10 - 4.1-6.1 QD1 LEU 69 - HG3 LYS 76 far 0 100 0 - 6.1-9.0 QG2 THR 92 - HG2 LYS 93 far 0 91 0 - 6.3-7.8 HB2 LEU 72 - HG2 LYS 93 far 0 95 0 - 6.5-11.1 QG2 THR 92 - HG3 LYS 76 far 0 97 0 - 7.2-8.5 HG2 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.4-14.4 HB3 LEU 108 - HG3 LYS 76 far 0 78 0 - 8.2-12.5 QD1 LEU 69 - HG2 LYS 93 far 0 95 0 - 8.5-11.9 QG2 THR 18 - HG2 LYS 93 far 0 63 0 - 9.2-21.0 QD1 LEU 26 - HG3 LYS 76 far 0 92 0 - 9.3-15.2 HB3 LEU 108 - HG2 LYS 93 far 0 70 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (1.53, 1.53, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Peak 2290 from cnoeabs.peaks (1.53, 1.53, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Reference assignment not found: HD2 LYS 76 - HG3 LYS 76 Peak 2291 from cnoeabs.peaks (1.34, 1.53, 24.82 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 82 + HG3 LYS 76 OK 42 71 60 99 4.1-5.9 2.1/10092=37, ~11055=29...(33) HG2 LYS 85 - HG3 LYS 76 far 4 73 5 - 4.7-9.7 HD3 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.1-15.9 QB ALA 60 - HG2 LYS 93 far 0 93 0 - 7.3-13.9 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (2.76, 1.53, 24.82 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-3.9 3.9=100 HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.0-3.5 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 75 0 - 7.1-10.7 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.2-13.9 HE3 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.2-14.4 HB3 ASN 84 - HG3 LYS 76 far 0 76 0 - 9.2-12.1 HB3 TYR 70 - HG3 LYS 76 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (2.76, 1.53, 24.82 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.0-3.5 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-3.9 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 66 0 - 7.1-10.7 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.2-13.9 HE3 LYS 76 - HG2 LYS 93 far 0 95 0 - 7.2-14.4 HB3 ASN 84 - HG3 LYS 76 far 0 85 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (6.79, 1.53, 27.80 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * H LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.3-4.2 6817/1.8=86, 3.0/2296=79...(42) QE TYR 112 - HG3 PRO 57 far 8 75 10 - 4.9-11.7 HD21 ASN 96 - HG3 PRO 57 far 7 70 10 - 3.8-17.6 QE TYR 112 - HD2 LYS 76 far 0 99 0 - 5.8-10.6 HZ3 TRP 17 - HG3 PRO 57 far 0 62 0 - 7.3-20.9 QD PHE 67 - HG3 PRO 57 far 0 38 0 - 9.4-12.5 QD PHE 67 - HD2 LYS 76 far 0 57 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (4.15, 1.53, 27.80 ppm; 3.21 A): 1 out of 8 assignments used, quality = 0.65: * HA LYS 76 + HD2 LYS 76 OK 65 100 65 100 2.3-5.2 2245/1.8=62, 2242/3.0=45...(30) HA LEU 64 - HG3 PRO 57 far 6 60 10 - 4.1-5.9 HA TRP 88 - HD2 LYS 76 far 0 87 0 - 5.3-7.6 HG1 THR 74 - HD2 LYS 76 far 0 87 0 - 5.3-9.2 HA LEU 126 - HD2 LYS 76 far 0 100 0 - 6.9-14.0 HA3 GLY 125 - HD2 LYS 76 far 0 100 0 - 9.4-16.7 HA ARG 145 - HG3 PRO 57 far 0 44 0 - 9.4-24.0 HA GLU 120 - HD2 LYS 76 far 0 97 0 - 10.0-15.8 Violated in 10 structures by 0.72 A. Peak 2297 from cnoeabs.peaks (1.46, 1.53, 27.80 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 LEU 66 - HG3 PRO 57 far 4 76 5 - 5.4-9.6 HG LEU 126 - HD2 LYS 76 far 0 100 0 - 6.6-12.7 HB3 LYS 114 - HG3 PRO 57 far 0 60 0 - 7.0-10.3 HB3 LEU 29 - HG3 PRO 57 far 0 40 0 - 9.4-13.9 HG3 LYS 86 - HD2 LYS 76 far 0 97 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (1.86, 1.53, 27.80 ppm; 3.83 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 LEU 126 - HD2 LYS 76 far 0 89 0 - 5.3-11.8 HB3 LYS 85 - HD2 LYS 76 far 0 100 0 - 5.6-8.4 HG LEU 69 - HG3 PRO 57 far 0 78 0 - 5.9-9.5 HB3 GLU 28 - HG3 PRO 57 far 0 79 0 - 8.1-16.0 HG LEU 69 - HD2 LYS 76 far 0 100 0 - 8.2-12.5 HB2 LYS 93 - HD2 LYS 76 far 0 92 0 - 8.6-13.2 HB2 LYS 36 - HG3 PRO 57 far 0 67 0 - 9.8-18.2 Violated in 8 structures by 0.15 A. Peak 2299 from cnoeabs.peaks (1.16, 1.53, 27.80 ppm; 3.18 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 64 + HG3 PRO 57 OK 46 46 100 99 2.1-4.6 2.1/11012=51, ~8267=33...(38) QD1 LEU 69 - HG3 PRO 57 far 12 78 15 - 4.0-8.1 HB2 LEU 72 - HD2 LYS 76 far 10 100 10 - 3.8-8.0 QD1 LEU 26 - HG3 PRO 57 far 0 67 0 - 4.9-9.5 HB3 LEU 108 - HG3 PRO 57 far 0 54 0 - 5.0-9.5 QG2 THR 92 - HG3 PRO 57 far 0 73 0 - 5.6-9.0 QD1 LEU 69 - HD2 LYS 76 far 0 100 0 - 6.5-10.4 QG2 THR 18 - HG3 PRO 57 far 0 48 0 - 6.7-18.8 QG2 THR 92 - HD2 LYS 76 far 0 97 0 - 7.8-9.8 HB3 LEU 108 - HD2 LYS 76 far 0 78 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.53, 1.53, 27.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 HG3 PRO 57 + HG3 PRO 57 OK 74 74 - 100 Reference assignment not found: HG3 LYS 76 - HD2 LYS 76 Peak 2301 from cnoeabs.peaks (1.53, 1.53, 27.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 HG3 PRO 57 + HG3 PRO 57 OK 70 70 - 100 Peak 2302 from cnoeabs.peaks (1.34, 1.53, 27.80 ppm; 2.52 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 82 - HD2 LYS 76 poor 18 71 25 - 3.7-7.4 HG2 LYS 85 - HD2 LYS 76 far 0 73 0 - 4.6-9.2 QB ALA 60 - HG3 PRO 57 far 0 76 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 2303 from cnoeabs.peaks (2.76, 1.53, 27.80 ppm; 3.58 A): 3 out of 10 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 + HG3 PRO 57 OK 37 54 95 72 2.2-5.7 ~11485=36, ~11514=33...(4) HB2 ASN 96 - HG3 PRO 57 far 3 58 5 - 4.8-16.2 HE2 LYS 114 - HG3 PRO 57 far 0 79 0 - 6.2-12.6 HB3 ASN 84 - HD2 LYS 76 far 0 76 0 - 7.7-12.9 HB3 TYR 70 - HG3 PRO 57 far 0 40 0 - 8.7-12.5 HG3 MET 113 - HD2 LYS 76 far 0 98 0 - 9.2-16.6 HB3 TYR 70 - HD2 LYS 76 far 0 60 0 - 9.4-13.2 HB2 ASN 54 - HG3 PRO 57 far 0 75 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (2.76, 1.53, 27.80 ppm; 3.58 A): 3 out of 8 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 + HG3 PRO 57 OK 43 62 95 74 2.2-5.7 ~11485=36, 8372/11012=35...(4) HB2 ASN 96 - HG3 PRO 57 far 3 50 5 - 4.8-16.2 HE2 LYS 114 - HG3 PRO 57 far 0 78 0 - 6.2-12.6 HB3 ASN 84 - HD2 LYS 76 far 0 85 0 - 7.7-12.9 HG3 MET 113 - HD2 LYS 76 far 0 95 0 - 9.2-16.6 HB2 ASN 54 - HG3 PRO 57 far 0 71 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (6.79, 1.34, 27.80 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.4-4.2 6817=100, 2295/1.8=77...(36) QE TYR 112 - HD3 LYS 76 far 0 99 0 - 5.9-11.3 HD21 ASN 96 - HD3 LYS 76 far 0 95 0 - 9.6-20.2 QD PHE 67 - HD3 LYS 76 far 0 57 0 - 9.7-13.6 Violated in 1 structures by 0.00 A. Peak 2307 from cnoeabs.peaks (4.15, 1.34, 27.80 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.95: * HA LYS 76 + HD3 LYS 76 OK 95 100 95 100 2.4-5.0 2245=100, 2296/1.8=80...(27) HG1 THR 74 - HD3 LYS 76 far 4 87 5 - 4.7-8.6 HA TRP 88 - HD3 LYS 76 far 4 87 5 - 5.0-8.3 HA LEU 126 - HD3 LYS 76 far 0 100 0 - 7.3-14.2 HA3 GLY 125 - HD3 LYS 76 far 0 100 0 - 9.7-16.2 Violated in 19 structures by 0.54 A. Peak 2308 from cnoeabs.peaks (1.46, 1.34, 27.80 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 HG LEU 126 - HD3 LYS 76 far 0 100 0 - 6.9-12.1 HG3 LYS 86 - HD3 LYS 76 far 0 97 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (1.86, 1.34, 27.80 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 5 100 5 - 5.3-9.3 HB3 LEU 126 - HD3 LYS 76 far 0 89 0 - 6.0-12.1 HB2 LYS 93 - HD3 LYS 76 far 0 92 0 - 7.9-13.5 HG LEU 69 - HD3 LYS 76 far 0 100 0 - 9.0-12.5 Violated in 13 structures by 0.21 A. Peak 2310 from cnoeabs.peaks (1.16, 1.34, 27.80 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LEU 72 + HD3 LYS 76 OK 21 100 40 54 3.3-8.7 8537/8666=21...(11) QD1 LEU 69 - HD3 LYS 76 far 0 100 0 - 6.4-10.6 QG2 THR 92 - HD3 LYS 76 far 0 97 0 - 6.8-10.9 HB3 LEU 108 - HD3 LYS 76 far 0 78 0 - 8.7-15.0 QD1 LEU 26 - HD3 LYS 76 far 0 92 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (1.53, 1.34, 27.80 ppm; 2.74 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 * HG3 LYS 76 + HD3 LYS 76 OK 97 100 100 97 2.3-3.0 3.0=79, 2285/2245=26...(22) HG3 LYS 85 - HD3 LYS 76 far 0 99 0 - 4.7-9.3 HB3 LEU 79 - HD3 LYS 76 far 0 76 0 - 6.8-12.1 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 7.1-15.9 QB ALA 135 - HD3 LYS 76 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.53, 1.34, 27.80 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HD3 LYS 76 OK 91 100 100 91 2.3-3.0 3.0=60, 2285/2245=20...(21) HG3 LYS 85 - HD3 LYS 76 far 0 97 0 - 4.7-9.3 HB3 LEU 79 - HD3 LYS 76 far 0 85 0 - 6.8-12.1 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 7.1-15.9 QB ALA 135 - HD3 LYS 76 far 0 99 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (1.34, 1.34, 27.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 76 + HD3 LYS 76 OK 100 100 - 100 Peak 2314 from cnoeabs.peaks (2.76, 1.34, 27.80 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 84 - HD3 LYS 76 far 0 76 0 - 7.9-13.4 HB3 TYR 70 - HD3 LYS 76 far 0 60 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.76, 1.34, 27.80 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 84 - HD3 LYS 76 far 0 85 0 - 7.9-13.4 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.79 A): 7 out of 14 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.3-5.3 2296/3.0=100...(29) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 4.3-6.3 2296/3.0=100...(29) HA TRP 88 + HE3 LYS 76 OK 77 85 100 90 3.2-6.1 8976/8973=26...(16) HB2 SER 44 + HB2 ASP 41 OK 76 77 100 99 4.6-7.0 896/3.0=46, ~896=39...(18) HA TRP 88 + HE2 LYS 76 OK 76 87 100 87 4.2-6.6 8930/8983=26...(15) HA PHE 38 + HB2 ASP 41 OK 60 65 100 92 3.4-5.1 795/3.8=69, 797/1.8=33...(8) HB3 SER 44 + HB2 ASP 41 OK 46 77 60 99 5.5-8.0 896/3.0=47, ~896=38...(18) HG1 THR 74 - HE3 LYS 76 far 8 85 10 - 6.2-9.3 HG1 THR 74 - HE2 LYS 76 far 0 87 0 - 7.3-10.2 HA LEU 126 - HE3 LYS 76 far 0 99 0 - 8.5-14.3 HA GLU 120 - HE2 LYS 114 far 0 91 0 - 8.5-16.2 HA LEU 126 - HE2 LYS 76 far 0 100 0 - 9.1-15.2 HA GLU 120 - HB2 ASP 41 far 0 74 0 - 9.2-13.1 HA LEU 64 - HE2 LYS 114 far 0 79 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.58 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 1.7-4.0 5.1=35, 3.0/2332=23...(43) HB2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.5-4.1 5.1=35, 3.0/2332=23...(42) HB3 LYS 114 + HE2 LYS 114 OK 79 79 100 100 2.0-4.2 2.9/3784=57, 3.0/3738=49...(36) HB3 LYS 123 - HB2 ASP 41 far 0 78 0 - 5.8-11.4 HG LEU 126 - HE3 LYS 76 far 0 99 0 - 6.5-12.8 HB3 LEU 66 - HE2 LYS 114 far 0 95 0 - 6.6-14.6 HG LEU 126 - HE2 LYS 76 far 0 100 0 - 7.7-13.7 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 7.9-11.4 QB ALA 134 - HE2 LYS 114 far 0 75 0 - 8.4-14.6 HG3 LYS 86 - HE2 LYS 76 far 0 97 0 - 8.6-12.0 HB3 LEU 66 - HB2 ASP 41 far 0 78 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (1.86, 2.76, 41.80 ppm; 6.80 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.3-5.1 5.1=100 HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.1-5.1 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 98 99 100 99 3.6-8.1 3.0/8864=38, 2253/5.1=36...(31) HB3 LYS 85 + HE2 LYS 76 OK 94 100 95 99 3.6-8.4 3.0/8864=38, 2253/5.1=36...(29) HG LEU 69 - HE2 LYS 114 far 15 97 15 - 5.6-12.6 HB2 LYS 93 - HE2 LYS 76 far 5 92 5 - 8.2-12.6 HB3 LEU 126 - HE2 LYS 76 far 4 89 5 - 7.2-13.0 HB2 ARG 144 - HE2 LYS 114 far 4 88 5 - 7.1-19.9 HB2 LYS 36 - HB2 ASP 41 lone 3 68 30 13 6.4-11.0 10790/872=7, 2003/3810=3 HB3 LEU 126 - HE3 LYS 76 lone 2 87 30 6 6.3-12.2 6825/898=4 HG LEU 69 - HE3 LYS 76 far 0 99 0 - 8.5-11.4 HB2 LYS 93 - HE3 LYS 76 far 0 90 0 - 8.9-13.2 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 9.9-12.5 HB2 LYS 48 - HE2 LYS 114 far 0 91 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.19 A): 3 out of 16 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.2-4.1 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-4.2 3.9=100 HB2 LEU 72 + HE3 LYS 76 OK 32 99 45 72 4.2-8.5 3.1/8544=24...(10) HB2 LEU 72 - HE2 LYS 76 far 15 100 15 - 4.6-8.5 QD1 LEU 69 - HE2 LYS 114 far 0 97 0 - 5.8-11.6 QD1 LEU 69 - HE3 LYS 76 far 0 99 0 - 6.2-9.4 QG2 THR 92 - HE3 LYS 76 far 0 96 0 - 6.3-9.4 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 7.0-9.3 HG LEU 64 - HE2 LYS 114 far 0 63 0 - 7.0-13.6 QD1 LEU 26 - HB2 ASP 41 far 0 68 0 - 7.0-12.8 HB3 LEU 108 - HE3 LYS 76 far 0 76 0 - 7.1-12.9 QD1 LEU 69 - HE2 LYS 76 far 0 100 0 - 7.6-10.3 HB3 LEU 108 - HE2 LYS 114 far 0 72 0 - 8.1-13.2 HB3 LEU 108 - HE2 LYS 76 far 0 78 0 - 8.3-12.7 QD1 LEU 26 - HE2 LYS 114 far 0 86 0 - 8.7-14.0 QD1 LEU 26 - HE3 LYS 76 far 0 90 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.57 A): 6 out of 20 assignments used, quality = 1.00: HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 * HG3 LYS 76 + HE2 LYS 76 OK 98 100 100 98 2.3-3.9 3.9=75, 2312/3.0=35...(19) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 98 2.0-3.5 3.9=75, 2312/3.0=35...(20) HG3 LYS 85 + HE3 LYS 76 OK 21 98 30 70 2.5-7.4 8864/1.8=11...(24) HG3 LYS 85 + HE2 LYS 76 OK 20 99 30 69 3.4-7.6 8864/1.8=11...(22) QB ALA 135 - HE2 LYS 114 far 0 96 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 74 0 - 6.2-12.1 HB3 LEU 79 - HE3 LYS 76 far 0 74 0 - 6.3-12.1 QB ALA 135 - HE3 LYS 76 far 0 99 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 79 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 63 0 - 7.5-14.9 HB3 LEU 79 - HE2 LYS 76 far 0 76 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 100 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 83 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 70 0 - 8.8-13.9 HG2 LYS 34 - HB2 ASP 41 far 0 43 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.56 A): 4 out of 19 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 98 100 100 98 2.3-3.9 3.9=74, 2312/3.0=35...(19) HG3 LYS 76 + HE3 LYS 76 OK 97 99 100 98 2.0-3.5 3.9=74, 2312/3.0=35...(20) HG3 LYS 85 - HE3 LYS 76 poor 20 95 30 69 2.5-7.4 8864/1.8=10...(24) HG3 LYS 85 - HE2 LYS 76 poor 20 97 30 68 3.4-7.6 8864/1.8=10...(22) QB ALA 135 - HE2 LYS 114 far 0 94 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 89 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 68 0 - 6.2-12.1 HB3 LEU 79 - HE3 LYS 76 far 0 83 0 - 6.3-12.1 QB ALA 135 - HE3 LYS 76 far 0 97 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 86 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 56 0 - 7.5-14.9 HB3 LEU 79 - HE2 LYS 76 far 0 85 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 99 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 89 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 79 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (1.34, 2.76, 41.80 ppm; 3.65 A): 4 out of 7 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HB VAL 82 + HE3 LYS 76 OK 39 69 60 94 2.9-6.6 ~11718=27, ~8664=26...(20) HB VAL 82 + HE2 LYS 76 OK 23 71 35 94 4.1-7.4 ~11718=27, ~8664=26...(20) HG2 LYS 85 - HE2 LYS 76 poor 16 73 30 73 2.9-8.9 1.8/8864=11, ~8864=9...(30) HG2 LYS 85 - HE3 LYS 76 poor 14 71 20 - 2.5-8.6 HB3 ARG 49 - HE2 LYS 114 far 0 97 0 - 5.9-10.4 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 70 70 - 100 Peak 2326 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 75 75 - 100 Reference assignment not found: HE3 LYS 76 - HE2 LYS 76 Peak 2329 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.66 A): 7 out of 14 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 4.3-6.3 2296/3.0=99, 2245/3.0=98...(29) HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.3-5.3 2296/3.0=99, 2245/3.0=98...(29) HB2 SER 44 + HB2 ASP 41 OK 87 88 100 99 4.6-7.0 896/3.0=45, ~896=38...(18) HA TRP 88 + HE3 LYS 76 OK 78 87 100 90 3.2-6.1 8976/8973=27...(16) HA TRP 88 + HE2 LYS 76 OK 74 85 100 87 4.2-6.6 8976/8973=25...(15) HA PHE 38 + HB2 ASP 41 OK 70 76 100 91 3.4-5.1 795/3.8=67, 797/1.8=33...(8) HB3 SER 44 + HB2 ASP 41 OK 44 88 50 99 5.5-8.0 896/3.0=47, ~896=36...(18) HG1 THR 74 - HE3 LYS 76 far 9 87 10 - 6.2-9.3 HG1 THR 74 - HE2 LYS 76 far 0 85 0 - 7.3-10.2 HA LEU 126 - HE3 LYS 76 far 0 100 0 - 8.5-14.3 HA GLU 120 - HE2 LYS 114 far 0 91 0 - 8.5-16.2 HA LEU 126 - HE2 LYS 76 far 0 99 0 - 9.1-15.2 HA GLU 120 - HB2 ASP 41 far 0 85 0 - 9.2-13.1 HA LEU 64 - HE2 LYS 114 far 0 78 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.86 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.5-4.1 5.1=44, ~2296=27...(44) HB2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 1.7-4.0 5.1=44, ~2296=27...(43) HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 2.0-4.2 2.9/3784=66, 3.0/3738=57...(36) HB3 LYS 123 - HB2 ASP 41 far 0 89 0 - 5.8-11.4 HG LEU 126 - HE3 LYS 76 far 0 100 0 - 6.5-12.8 HB3 LEU 66 - HE2 LYS 114 far 0 94 0 - 6.6-14.6 HG LEU 126 - HE2 LYS 76 far 0 99 0 - 7.7-13.7 HG3 LYS 86 - HE3 LYS 76 far 0 97 0 - 7.9-11.4 QB ALA 134 - HE2 LYS 114 far 0 74 0 - 8.4-14.6 HG3 LYS 86 - HE2 LYS 76 far 0 96 0 - 8.6-12.0 HB3 LEU 66 - HB2 ASP 41 far 0 89 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.86, 2.76, 41.80 ppm; 6.80 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.1-5.1 5.1=100 HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.3-5.1 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 99 100 100 99 3.6-8.1 3.0/8864=38, 2253/5.1=36...(31) HB3 LYS 85 + HE2 LYS 76 OK 93 99 95 99 3.6-8.4 3.0/8864=38, 2253/5.1=36...(29) HG LEU 69 - HE2 LYS 114 far 14 96 15 - 5.6-12.6 HB2 LYS 93 - HE2 LYS 76 far 5 90 5 - 8.2-12.6 HB3 LEU 126 - HE2 LYS 76 far 4 87 5 - 7.2-13.0 HB2 ARG 144 - HE2 LYS 114 far 4 87 5 - 7.1-19.9 HB2 LYS 36 - HB2 ASP 41 lone 3 80 30 13 6.4-11.0 10790/872=7, 2003/3810=3 HB3 LEU 126 - HE3 LYS 76 lone 2 89 30 6 6.3-12.2 6825/898=4 HG LEU 69 - HE3 LYS 76 far 0 100 0 - 8.5-11.4 HB2 LYS 93 - HE3 LYS 76 far 0 92 0 - 8.9-13.2 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 9.9-12.5 HB2 LYS 48 - HE2 LYS 114 far 0 91 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.45 A): 3 out of 16 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-4.2 3.9=100 HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.2-4.1 3.9=100 HB2 LEU 72 + HE3 LYS 76 OK 38 100 50 77 4.2-8.5 3.1/8544=27...(10) HB2 LEU 72 - HE2 LYS 76 poor 20 99 20 - 4.6-8.5 QD1 LEU 69 - HE2 LYS 114 far 5 96 5 - 5.8-11.6 QD1 LEU 69 - HE3 LYS 76 far 0 100 0 - 6.2-9.4 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 6.3-9.4 QG2 THR 92 - HE2 LYS 76 far 0 96 0 - 7.0-9.3 HG LEU 64 - HE2 LYS 114 far 0 62 0 - 7.0-13.6 QD1 LEU 26 - HB2 ASP 41 far 0 80 0 - 7.0-12.8 HB3 LEU 108 - HE3 LYS 76 far 0 78 0 - 7.1-12.9 QD1 LEU 69 - HE2 LYS 76 far 0 99 0 - 7.6-10.3 HB3 LEU 108 - HE2 LYS 114 far 0 71 0 - 8.1-13.2 HB3 LEU 108 - HE2 LYS 76 far 0 76 0 - 8.3-12.7 QD1 LEU 26 - HE2 LYS 114 far 0 85 0 - 8.7-14.0 QD1 LEU 26 - HE3 LYS 76 far 0 92 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.78 A): 6 out of 20 assignments used, quality = 1.00: HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.0-3.5 3.9=89, 2312/3.0=38...(22) HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.3-3.9 3.9=89, 2312/3.0=38...(20) HG3 LYS 85 + HE3 LYS 76 OK 30 99 40 76 2.5-7.4 8864/1.8=13...(28) HG3 LYS 85 + HE2 LYS 76 OK 22 98 30 75 3.4-7.6 8864/1.8=12...(26) QB ALA 135 - HE2 LYS 114 far 0 96 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 85 0 - 6.2-12.1 HB3 LEU 79 - HE3 LYS 76 far 0 76 0 - 6.3-12.1 QB ALA 135 - HE3 LYS 76 far 0 100 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 78 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 75 0 - 7.5-14.9 HB3 LEU 79 - HE2 LYS 76 far 0 74 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 99 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 82 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 69 0 - 8.8-13.9 HG2 LYS 34 - HB2 ASP 41 far 0 52 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2334 from cnoeabs.peaks (1.53, 2.76, 41.80 ppm; 3.77 A): 6 out of 19 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 2.0-3.5 3.9=88, 2312/3.0=38...(22) HG3 LYS 76 + HE2 LYS 76 OK 98 99 100 99 2.3-3.9 3.9=88, 2312/3.0=38...(20) HG3 LYS 85 + HE3 LYS 76 OK 29 97 40 75 2.5-7.4 8864/1.8=12...(28) HG3 LYS 85 + HE2 LYS 76 OK 21 95 30 74 3.4-7.6 8864/1.8=12...(26) QB ALA 135 - HE2 LYS 114 far 0 93 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 80 0 - 6.2-12.1 HB3 LEU 79 - HE3 LYS 76 far 0 85 0 - 6.3-12.1 QB ALA 135 - HE3 LYS 76 far 0 99 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 85 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 66 0 - 7.5-14.9 HB3 LEU 79 - HE2 LYS 76 far 0 83 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 97 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 88 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 78 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (1.34, 2.76, 41.80 ppm; 3.83 A): 5 out of 7 assignments used, quality = 1.00: * HD3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HB VAL 82 + HE3 LYS 76 OK 44 71 65 96 2.9-6.6 ~11718=31, ~8664=29...(20) HB VAL 82 + HE2 LYS 76 OK 23 69 35 96 4.1-7.4 ~11718=31, ~8664=29...(20) HG2 LYS 85 + HE2 LYS 76 OK 22 71 40 77 2.9-8.9 1.8/8864=11, ~8864=10...(31) HG2 LYS 85 - HE3 LYS 76 poor 17 73 30 75 2.5-8.6 1.8/8864=11, ~8864=10...(31) HB3 ARG 49 - HE2 LYS 114 far 0 96 0 - 5.9-10.4 Violated in 0 structures by 0.00 A. Peak 2336 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 81 81 - 100 Reference assignment not found: HE2 LYS 76 - HE3 LYS 76 Peak 2337 from cnoeabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 87 87 - 100 Peak 2339 from cnoeabs.peaks (7.36, 3.51, 44.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA2 GLY 77 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (3.51, 3.51, 44.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA2 GLY 77 OK 100 100 - 100 Peak 2341 from cnoeabs.peaks (4.35, 3.51, 44.31 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (8.34, 3.51, 44.31 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA2 GLY 77 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (7.36, 4.35, 44.31 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA3 GLY 77 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (3.51, 4.35, 44.31 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA3 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (4.35, 4.35, 44.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA3 GLY 77 OK 100 100 - 100 Peak 2346 from cnoeabs.peaks (8.34, 4.35, 44.31 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA3 GLY 77 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (3.08, 3.08, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA2 GLY 78 OK 100 100 - 100 Peak 2349 from cnoeabs.peaks (4.28, 3.08, 43.05 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 78 + HA2 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 118 - HA2 GLY 78 far 0 100 0 - 7.3-11.8 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (8.34, 4.28, 43.05 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + HA3 GLY 78 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (3.08, 4.28, 43.05 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA3 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (4.28, 4.28, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA3 GLY 78 OK 100 100 - 100 Peak 2354 from cnoeabs.peaks (8.82, 4.28, 43.05 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA3 GLY 78 OK 100 100 100 100 2.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (8.82, 3.12, 58.71 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA LEU 79 OK 100 100 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (3.12, 3.12, 58.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 2357 from cnoeabs.peaks (1.59, 3.12, 58.71 ppm; 4.69 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 + HA LEU 79 OK 45 65 70 99 3.5-8.3 ~10350=36, 3.1/2360=35...(38) HB2 LEU 87 - HA LEU 79 far 0 83 0 - 6.7-10.8 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 7.1-10.2 HG3 ARG 109 - HA LEU 79 far 0 89 0 - 7.1-10.8 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 7.2-10.6 HG3 ARG 124 - HA LEU 79 far 0 85 0 - 7.5-11.6 HG LEU 108 - HA LEU 79 far 0 96 0 - 7.9-10.9 HB2 LEU 66 - HA LEU 79 far 0 71 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (1.55, 3.12, 58.71 ppm; 4.60 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 126 + HA LEU 79 OK 59 85 70 99 3.5-8.3 ~10350=34, 3.1/2360=34...(40) HD2 LYS 76 - HA LEU 79 poor 19 85 45 50 4.2-9.3 8664/10006=41...(5) HG3 LYS 76 - HA LEU 79 poor 14 76 30 60 5.4-7.4 11717/10006=33...(5) QB ALA 135 - HA LEU 79 far 10 65 15 - 5.9-7.8 HG2 ARG 109 - HA LEU 79 far 0 95 0 - 6.5-11.6 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 7.1-10.2 HG3 ARG 109 - HA LEU 79 far 0 60 0 - 7.1-10.8 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 7.2-10.6 HG3 ARG 124 - HA LEU 79 far 0 65 0 - 7.5-11.6 HB2 LEU 66 - HA LEU 79 far 0 81 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (1.31, 3.12, 58.71 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.0-3.9 3.7=100 HG12 ILE 83 + HA LEU 79 OK 69 100 70 99 3.9-7.0 2401/4.0=39...(17) HG LEU 87 - HA LEU 79 far 0 99 0 - 6.7-10.3 HG2 LYS 85 - HA LEU 79 far 0 95 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (0.62, 3.12, 58.71 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.2-4.0 3.8=100 QD1 LEU 126 + HA LEU 79 OK 82 87 95 99 2.1-6.0 10249/8715=46...(35) QD2 LEU 64 - HA LEU 79 far 0 96 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (0.78, 3.12, 58.71 ppm; 3.25 A): 3 out of 9 assignments used, quality = 0.99: * QD1 LEU 79 + HA LEU 79 OK 95 100 100 95 1.6-3.1 4.0=53, 9941/8794=25...(22) QG2 VAL 73 + HA LEU 79 OK 63 68 100 92 2.4-4.1 2.1/8715=60, ~8713=25...(15) QG2 THR 74 + HA LEU 79 OK 41 100 60 68 2.5-6.6 9948/8715=19...(15) QD2 LEU 126 - HA LEU 79 far 5 98 5 - 4.6-8.4 QD1 ILE 136 - HA LEU 79 far 0 71 0 - 5.7-8.1 QG1 VAL 80 - HA LEU 79 far 0 92 0 - 6.1-6.2 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 6.3-11.7 QD2 LEU 72 - HA LEU 79 far 0 83 0 - 6.7-9.4 QD1 LEU 72 - HA LEU 79 far 0 73 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (7.63, 3.12, 58.71 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + HA LEU 79 OK 100 100 100 100 3.1-4.2 6896/10006=76...(17) H GLU 122 - HA LEU 79 far 0 100 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 2364 from cnoeabs.peaks (1.37, 3.12, 58.71 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.99: * HB VAL 82 + HA LEU 79 OK 99 100 100 99 2.8-4.3 2.1/10006=75...(18) HD3 LYS 76 - HA LEU 79 poor 14 71 20 - 4.0-9.4 HG LEU 132 - HA LEU 79 far 0 99 0 - 6.7-8.3 HB2 ARG 109 - HA LEU 79 far 0 98 0 - 6.8-10.2 HB2 LEU 69 - HA LEU 79 far 0 96 0 - 8.4-10.3 Violated in 1 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (3.12, 1.59, 41.06 ppm; 5.00 A): 4 out of 9 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 80 + HB2 LEU 79 OK 96 97 100 100 4.6-5.6 2408/3.1=40, 8745/1.8=37...(32) HB2 TYR 70 + HB2 LEU 79 OK 49 73 80 83 4.2-8.4 ~8480=17, 2390/3.1=17...(17) HB3 ASN 96 + HB2 LEU 97 OK 44 66 70 96 3.9-7.8 7152/4.0=69...(13) HA ALA 105 - HB2 LEU 97 poor 16 63 25 - 5.8-11.3 HD2 ARG 109 - HB2 LEU 79 far 0 97 0 - 7.5-11.4 HB2 TRP 17 - HB2 LEU 97 far 0 36 0 - 7.6-22.0 HB3 HIS 10 - HB2 LEU 97 far 0 47 0 - 9.6-25.0 HB3 PHE 106 - HB2 LEU 97 far 0 74 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (1.59, 1.59, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 HB2 LEU 97 + HB2 LEU 97 OK 69 69 - 100 Peak 2368 from cnoeabs.peaks (1.55, 1.59, 41.06 ppm; 4.37 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 + HB2 LEU 79 OK 72 85 85 99 2.0-7.9 3.1/2370=28, 6848/3.6=24...(44) HG3 ARG 124 - HB2 LEU 79 far 3 65 5 - 5.3-10.4 HD2 LYS 76 - HB2 LEU 79 far 0 85 0 - 6.2-11.4 HB2 LEU 29 - HB2 LEU 97 far 0 43 0 - 6.4-17.6 QB ALA 135 - HB2 LEU 79 far 0 65 0 - 6.5-8.2 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 6.8-12.6 HG3 LYS 76 - HB2 LEU 79 far 0 76 0 - 7.6-9.3 HG2 LYS 93 - HB2 LEU 97 far 0 49 0 - 7.7-12.1 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 7.9-11.7 HB2 LEU 66 - HB2 LEU 79 far 0 81 0 - 8.6-13.0 HD2 LYS 85 - HB2 LEU 79 far 0 89 0 - 9.3-12.3 HD3 LYS 85 - HB2 LEU 79 far 0 71 0 - 9.4-12.9 HG3 LYS 76 - HB2 LEU 97 far 0 49 0 - 9.7-15.5 HG3 ARG 109 - HB2 LEU 97 far 0 38 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (1.31, 1.59, 41.06 ppm; 5.69 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 104 + HB2 LEU 97 OK 41 41 100 99 1.4-6.7 10129/10130=52...(29) HG12 ILE 83 + HB2 LEU 79 OK 40 100 40 100 5.4-7.9 ~8736=51, 2401/3.1=47...(28) HG3 LYS 24 - HB2 LEU 97 lone 0 73 30 2 4.5-16.7 HG13 ILE 58 - HB2 LEU 97 far 0 58 0 - 7.9-14.3 HG12 ILE 58 - HB2 LEU 97 far 0 49 0 - 8.0-14.5 HG LEU 87 - HB2 LEU 79 far 0 99 0 - 9.1-12.9 HG LEU 87 - HB2 LEU 97 far 0 72 0 - 9.1-17.0 HG2 LYS 85 - HB2 LEU 79 far 0 95 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (0.62, 1.59, 41.06 ppm; 4.75 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 126 + HB2 LEU 79 OK 87 87 100 100 1.6-5.6 10350/3.6=50...(50) QD2 LEU 64 + HB2 LEU 97 OK 47 67 70 100 4.4-8.7 ~3207=31, ~3208=24...(70) QD1 ILE 56 - HB2 LEU 97 far 3 51 5 - 6.1-11.6 QD2 LEU 64 - HB2 LEU 79 far 0 96 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (0.78, 1.59, 41.06 ppm; 5.04 A): 6 out of 14 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 126 + HB2 LEU 79 OK 88 98 90 100 3.7-7.6 2.1/2370=40, 3.1/2368=32...(55) QG2 THR 74 + HB2 LEU 79 OK 86 100 100 86 2.0-6.3 6851/3.6=28, 2361/3.0=22...(18) QG2 VAL 73 + HB2 LEU 79 OK 68 68 100 100 3.6-5.7 ~8715=62, ~8715=60...(27) QD2 LEU 95 + HB2 LEU 97 OK 62 73 85 100 2.8-8.1 11419/4.0=53, ~10096=38...(39) QG1 VAL 80 + HB2 LEU 79 OK 41 92 45 100 5.5-6.6 2419/4.1=57, 8760/3.0=39...(33) QD1 ILE 136 - HB2 LEU 79 poor 17 71 45 54 5.4-7.5 2395/3.1=20, 2387/3.0=11...(8) QD2 LEU 72 - HB2 LEU 97 far 3 55 5 - 6.4-11.7 QD2 LEU 72 - HB2 LEU 79 far 0 83 0 - 6.7-10.8 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 6.7-11.5 QD1 LEU 72 - HB2 LEU 79 far 0 73 0 - 7.3-10.7 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 7.5-12.1 QD1 LEU 72 - HB2 LEU 97 far 0 47 0 - 8.2-11.7 QD1 LEU 79 - HB2 LEU 97 far 0 74 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (3.12, 1.55, 41.06 ppm; 5.31 A): 4 out of 8 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 96 97 100 100 3.8-5.5 2408/3.1=42, 8744/3.0=40...(36) HA LEU 79 + HB2 LEU 126 OK 45 48 95 100 3.5-8.3 ~10350=47, 2360/3.1=41...(39) HB2 TYR 70 + HB3 LEU 79 OK 31 73 50 85 3.7-10.1 ~8480=20, 2390/3.1=18...(16) HA VAL 80 - HB2 LEU 126 far 6 43 15 - 6.4-11.3 HB2 TYR 70 - HB2 LEU 126 poor 6 29 20 - 5.6-11.2 HD2 ARG 109 - HB3 LEU 79 far 0 97 0 - 7.2-11.4 HD2 ARG 109 - HB2 LEU 126 far 0 43 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (1.59, 1.55, 41.06 ppm; 4.67 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 + HB3 LEU 79 OK 55 65 85 99 2.6-8.1 3.1/2378=24, 6847/3.6=23...(36) HB2 LEU 79 + HB2 LEU 126 OK 43 48 90 100 2.0-7.9 2370/3.1=32, 3.6/6848=27...(44) HG3 ARG 124 - HB2 LEU 126 poor 14 35 40 - 5.3-8.3 HG3 ARG 124 - HB3 LEU 79 far 0 85 0 - 6.3-11.1 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 8.1-12.2 HG LEU 108 - HB3 LEU 79 far 0 96 0 - 8.7-13.3 HB2 LEU 87 - HB3 LEU 79 far 0 83 0 - 8.8-13.4 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 8.8-13.0 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 9.0-13.5 HB2 LEU 66 - HB3 LEU 79 far 0 71 0 - 9.0-13.6 HD2 LYS 85 - HB3 LEU 79 far 0 60 0 - 9.1-12.4 HD3 LYS 85 - HB3 LEU 79 far 0 81 0 - 9.4-12.9 HB2 LEU 87 - HB2 LEU 126 far 0 34 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (1.55, 1.55, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 35 35 - 100 Peak 2377 from cnoeabs.peaks (1.31, 1.55, 41.06 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 83 + HB3 LEU 79 OK 100 100 100 100 5.0-7.6 ~8736=70, 2401/3.1=48...(31) HG LEU 79 + HB2 LEU 126 OK 43 48 90 100 4.2-10.4 3.0/2368=43, 2386/3.1=41...(43) HG12 ILE 83 - HB2 LEU 126 far 0 48 0 - 8.4-14.2 HG2 LYS 85 - HB3 LEU 79 far 0 95 0 - 9.2-12.6 HG2 LYS 85 - HB2 LEU 126 far 0 41 0 - 9.4-13.8 HG LEU 87 - HB3 LEU 79 far 0 99 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (0.62, 1.55, 41.06 ppm; 5.25 A): 4 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 126 + HB3 LEU 79 OK 87 87 100 100 1.6-6.2 10350/3.6=58...(48) QD1 LEU 126 + HB2 LEU 126 OK 36 36 100 100 2.1-3.1 3.1=100 QD2 LEU 79 + HB2 LEU 126 OK 36 48 75 100 4.0-8.6 4295/3.0=35, 3.1/2368=34...(39) QD2 LEU 64 - HB3 LEU 79 far 0 96 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (0.78, 1.55, 41.06 ppm; 5.28 A): 9 out of 18 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 80 + HB3 LEU 79 OK 92 92 100 100 4.9-6.6 2419/4.1=61, 8760/3.0=40...(33) QG2 THR 74 + HB3 LEU 79 OK 86 100 95 90 2.6-7.0 6851/3.6=29, 2361/3.0=23...(20) QD2 LEU 126 + HB3 LEU 79 OK 83 98 85 100 4.1-8.0 ~2370=33, 2.1/2378=32...(55) QG2 VAL 73 + HB3 LEU 79 OK 68 68 100 100 2.7-6.3 ~8715=68, ~8715=65...(25) QD1 ILE 136 + HB3 LEU 79 OK 49 71 85 81 4.5-6.9 9686/9599=25...(12) QG2 THR 74 + HB2 LEU 126 OK 48 48 100 100 2.7-5.1 ~9492=62, ~9492=60...(41) QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 2.5-3.2 3.1=100 QD1 LEU 79 + HB2 LEU 126 OK 38 48 80 99 4.5-8.8 3.1/2368=34, 2.1/2392=32...(34) QG2 VAL 73 - HB2 LEU 126 poor 8 26 30 - 5.9-9.3 QG1 VAL 80 - HB2 LEU 126 poor 8 40 20 - 6.3-10.3 QD2 LEU 95 - HB3 LEU 79 far 5 100 5 - 6.7-13.3 QD2 LEU 72 - HB3 LEU 79 far 0 83 0 - 7.5-11.8 QD1 LEU 72 - HB2 LEU 126 far 0 29 0 - 7.8-11.7 QD1 ILE 136 - HB2 LEU 126 far 0 28 0 - 8.2-12.6 QD1 LEU 72 - HB3 LEU 79 far 0 73 0 - 8.7-11.5 QD2 LEU 72 - HB2 LEU 126 far 0 34 0 - 9.0-11.8 QD2 LEU 95 - HB2 LEU 126 far 0 47 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (3.12, 1.31, 26.38 ppm; 6.29 A): 5 out of 21 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.9 3.7=100 HA VAL 80 + HG LEU 79 OK 97 97 100 100 3.1-5.0 ~6860=52, 8744=50...(36) HB2 TYR 70 + HG LEU 79 OK 54 73 80 91 5.9-10.7 ~8480=33, ~8725=24...(13) HD2 ARG 109 + HG LEU 79 OK 39 97 50 81 5.1-9.8 ~9275=28, 11125/8942=28...(12) HA VAL 80 + HG2 LYS 85 OK 23 53 65 66 7.1-9.9 6918/6926=40...(6) HA LEU 79 - HG2 LYS 85 poor 18 58 30 - 7.1-10.4 HA LEU 79 - HG LEU 87 far 8 85 10 - 6.7-10.3 HB2 TRP 17 - HG13 ILE 58 poor 8 30 25 - 2.5-13.0 HD3 ARG 145 - HG2 LYS 85 far 3 56 5 - 7.2-28.9 HD2 ARG 145 - HG2 LYS 85 far 3 56 5 - 6.3-28.0 HB3 HIS 10 - HG13 ILE 58 far 2 40 5 - 7.2-20.3 HA ALA 105 - HG LEU 87 far 0 72 0 - 7.8-9.6 HB3 ASN 96 - HG13 ILE 58 far 0 57 0 - 8.4-15.4 HA VAL 80 - HG LEU 87 far 0 78 0 - 8.6-11.4 HD2 ARG 145 - HG LEU 79 far 0 99 0 - 8.8-25.8 HD3 ARG 145 - HG LEU 87 far 0 82 0 - 8.8-30.7 HD2 ARG 145 - HG LEU 87 far 0 81 0 - 9.1-29.7 HA ALA 105 - HG2 LYS 85 far 0 49 0 - 9.2-12.7 HD2 ARG 145 - HG13 ILE 58 far 0 62 0 - 9.4-31.7 HD2 ARG 109 - HG2 LYS 85 far 0 53 0 - 9.7-13.5 HA ALA 105 - HG LEU 79 far 0 92 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (1.59, 1.31, 26.38 ppm; 4.88 A): 8 out of 30 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HG LEU 87 OK 64 64 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HG LEU 87 OK 49 62 80 100 2.0-7.2 ~10040=34, ~10048=33...(44) HB2 LEU 126 + HG LEU 79 OK 42 65 65 99 4.2-10.4 3.1/2386=33, 2391/2.1=25...(41) HD3 LYS 85 + HG2 LYS 85 OK 40 40 100 100 2.3-3.0 3.0=100 HB2 LEU 87 + HG2 LYS 85 OK 38 42 90 100 2.9-7.4 11672/6973=60...(53) HD2 LYS 85 + HG LEU 87 OK 35 44 80 100 3.1-7.5 ~10040=34, ~10048=33...(44) HD2 LYS 85 + HG2 LYS 85 OK 28 28 100 100 2.2-3.0 3.0=100 HG3 ARG 109 - HG LEU 79 far 9 89 10 - 5.7-10.7 HD2 LYS 61 - HG13 ILE 58 far 3 65 5 - 6.1-9.9 HB3 LEU 64 - HG13 ILE 58 far 0 45 0 - 6.6-10.3 HG LEU 108 - HG LEU 87 far 0 77 0 - 7.2-11.6 HD3 LYS 61 - HG13 ILE 58 far 0 65 0 - 7.6-9.9 HB2 LEU 97 - HG13 ILE 58 far 0 60 0 - 7.9-14.3 HG3 ARG 124 - HG LEU 79 far 0 85 0 - 8.1-13.4 HG3 ARG 145 - HG2 LYS 85 far 0 28 0 - 8.1-27.4 HG LEU 108 - HG LEU 79 far 0 96 0 - 8.5-12.6 HG3 ARG 109 - HG LEU 87 far 0 69 0 - 8.6-13.6 HB2 LEU 79 - HG LEU 87 far 0 85 0 - 9.1-12.9 HB2 LEU 97 - HG LEU 87 far 0 79 0 - 9.1-17.0 HG2 ARG 145 - HG2 LYS 85 far 0 31 0 - 9.1-27.3 HB2 LEU 87 - HG LEU 79 far 0 83 0 - 9.2-14.0 HD2 LYS 85 - HG LEU 79 far 0 60 0 - 9.3-12.6 HG3 ARG 109 - HG2 LYS 85 far 0 46 0 - 9.4-13.5 HB2 LEU 126 - HG2 LYS 85 far 0 31 0 - 9.4-13.8 HB2 LEU 79 - HG2 LYS 85 far 0 58 0 - 9.5-12.6 HG LEU 108 - HG2 LYS 85 far 0 52 0 - 9.8-14.7 HD3 LYS 85 - HG LEU 79 far 0 81 0 - 9.9-13.3 HG3 ARG 49 - HG LEU 79 far 0 85 0 - 9.9-15.0 HG3 ARG 145 - HG LEU 79 far 0 60 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (1.55, 1.31, 26.38 ppm; 4.11 A): 9 out of 33 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HG LEU 87 OK 54 57 95 100 1.8-6.2 ~9944=28, 8660/2.1=28...(38) HD2 LYS 76 + HG LEU 87 OK 52 65 80 99 2.6-6.4 8662/2.1=36, ~8665=32...(28) HD2 LYS 85 + HG2 LYS 85 OK 46 46 100 100 2.2-3.0 3.0=100 HD2 LYS 85 + HG LEU 87 OK 41 69 60 100 3.1-7.5 ~10040=24, ~10048=23...(41) HD3 LYS 85 + HG LEU 87 OK 37 53 70 100 2.0-7.2 ~10040=24, ~10048=23...(42) HD3 LYS 85 + HG2 LYS 85 OK 34 34 100 100 2.3-3.0 3.0=100 QB ALA 135 + HG LEU 79 OK 33 65 75 67 4.2-7.2 10317/2542=18...(14) HB2 LEU 126 + HG LEU 79 OK 21 85 25 97 4.2-10.4 3.1/2386=25, 2392/2.1=24...(42) HG3 LYS 76 - HG2 LYS 85 poor 9 37 25 - 4.7-9.7 HG2 ARG 55 - HG13 ILE 58 far 6 63 10 - 5.3-9.6 HG2 ARG 109 - HG LEU 79 far 5 95 5 - 4.7-11.3 HG3 ARG 55 - HG13 ILE 58 far 3 64 5 - 5.4-9.8 HD2 LYS 76 - HG2 LYS 85 far 2 43 5 - 4.6-9.2 HG3 ARG 109 - HG LEU 79 far 0 60 0 - 5.7-10.7 QB ALA 135 - HG2 LYS 85 far 0 31 0 - 5.9-9.2 HD2 LYS 76 - HG LEU 79 far 0 85 0 - 7.2-13.1 QB ALA 135 - HG LEU 87 far 0 49 0 - 7.8-11.3 HG3 ARG 124 - HG LEU 79 far 0 65 0 - 8.1-13.4 HG3 ARG 145 - HG2 LYS 85 far 0 46 0 - 8.1-27.4 HG2 LYS 93 - HG LEU 87 far 0 57 0 - 8.5-14.7 HG3 ARG 109 - HG LEU 87 far 0 44 0 - 8.6-13.6 HG2 ARG 109 - HG2 LYS 85 far 0 51 0 - 8.9-13.2 HG3 LYS 76 - HG LEU 79 far 0 76 0 - 9.1-10.8 HG2 ARG 145 - HG2 LYS 85 far 0 43 0 - 9.1-27.3 HB3 LEU 79 - HG2 LYS 85 far 0 58 0 - 9.2-12.6 HD2 LYS 85 - HG LEU 79 far 0 89 0 - 9.3-12.6 HG3 ARG 109 - HG2 LYS 85 far 0 28 0 - 9.4-13.5 HG2 ARG 109 - HG LEU 87 far 0 75 0 - 9.4-14.8 HB2 LEU 126 - HG2 LYS 85 far 0 43 0 - 9.4-13.8 HB3 LEU 79 - HG LEU 87 far 0 85 0 - 9.5-12.6 HD3 LYS 85 - HG LEU 79 far 0 71 0 - 9.9-13.3 HG3 ARG 145 - HG LEU 79 far 0 89 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (1.31, 1.31, 26.38 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 82 82 - 100 HG2 LYS 85 + HG2 LYS 85 OK 51 51 - 100 HG13 ILE 58 + HG13 ILE 58 OK 50 50 - 100 Peak 2386 from cnoeabs.peaks (0.62, 1.31, 26.38 ppm; 3.36 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 + HG LEU 79 OK 52 87 65 91 3.3-8.0 10350/4.7=19...(39) QD1 ILE 56 - HG13 ILE 58 far 0 44 0 - 5.7-9.4 QD2 LEU 64 - HG13 ILE 58 far 0 58 0 - 7.0-9.2 QD1 LEU 126 - HG LEU 87 far 0 67 0 - 8.1-11.0 QD1 LEU 126 - HG2 LYS 85 far 0 45 0 - 8.4-11.8 QD2 LEU 79 - HG LEU 87 far 0 85 0 - 8.8-11.8 QD2 LEU 79 - HG2 LYS 85 far 0 58 0 - 8.8-11.5 QD2 LEU 64 - HG LEU 79 far 0 96 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (0.78, 1.31, 26.38 ppm; 4.57 A): 5 out of 27 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 80 + HG LEU 79 OK 87 92 95 99 4.3-6.1 8760=37, 3.2/8744=32...(38) QG2 VAL 73 + HG LEU 79 OK 68 68 100 100 4.4-6.0 ~8739=50, ~8739=42...(26) QD1 ILE 136 + HG LEU 79 OK 49 71 100 70 3.1-5.7 9686/10979=25...(16) QG2 THR 74 + HG LEU 79 OK 27 100 35 77 4.3-8.6 6851/4.7=19, 2361/3.7=17...(15) QD2 LEU 126 - HG LEU 79 far 15 98 15 - 5.2-10.0 QG2 VAL 73 - HG LEU 87 poor 13 51 45 58 4.8-8.3 8594/11566=29...(8) QD1 LEU 72 - HG LEU 87 far 6 55 10 - 5.7-10.0 QG1 VAL 80 - HG2 LYS 85 far 5 49 10 - 5.9-8.9 QD2 LEU 72 - HG LEU 87 far 0 64 0 - 6.4-10.2 QG2 VAL 73 - HG2 LYS 85 far 0 33 0 - 6.5-8.8 QD1 LEU 79 - HG LEU 87 far 0 85 0 - 6.8-9.6 QD2 LEU 95 - HG LEU 87 far 0 84 0 - 6.9-12.8 QD1 LEU 79 - HG2 LYS 85 far 0 58 0 - 7.1-9.0 QD2 LEU 95 - HG13 ILE 58 far 0 64 0 - 7.9-14.3 QG2 THR 74 - HG LEU 87 far 0 84 0 - 8.1-10.6 QG1 VAL 80 - HG LEU 87 far 0 72 0 - 8.3-10.6 QD2 LEU 95 - HG LEU 79 far 0 100 0 - 8.3-13.0 QG2 THR 74 - HG2 LYS 85 far 0 58 0 - 8.4-11.4 QD2 LEU 72 - HG LEU 79 far 0 83 0 - 8.4-11.8 QD1 LEU 72 - HG2 LYS 85 far 0 36 0 - 8.9-13.7 QD1 ILE 136 - HG2 LYS 85 far 0 34 0 - 9.0-12.8 QD2 LEU 72 - HG2 LYS 85 far 0 42 0 - 9.5-13.6 QD1 LEU 72 - HG LEU 79 far 0 73 0 - 9.5-11.9 QD2 LEU 126 - HG2 LYS 85 far 0 55 0 - 9.6-13.9 QD2 LEU 95 - HG2 LYS 85 far 0 58 0 - 9.7-17.0 QD2 LEU 126 - HG LEU 87 far 0 80 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (8.82, 0.62, 26.93 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + QD2 LEU 79 OK 100 100 100 100 4.0-4.3 4.9=92, 8562/8739=52...(11) Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (3.12, 0.62, 26.93 ppm; 4.25 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-4.0 3.8=100 HA VAL 80 + QD2 LEU 79 OK 96 97 100 100 4.2-5.3 2.8/6860=42, 2408/2.1=40...(39) HB2 TYR 70 + QD2 LEU 79 OK 45 73 85 71 3.0-7.4 1.8/8725=21, ~8480=16...(14) HD2 ARG 109 - QD2 LEU 79 far 14 97 15 - 4.2-8.7 HD3 ARG 145 - QD2 LEU 79 far 0 99 0 - 8.1-22.2 HD2 ARG 145 - QD2 LEU 79 far 0 99 0 - 8.2-21.9 HA LEU 39 - QD2 LEU 79 far 0 87 0 - 8.8-11.1 HA ALA 105 - QD2 LEU 79 far 0 92 0 - 8.9-10.7 HB3 ASN 96 - QD2 LEU 79 far 0 95 0 - 9.2-17.9 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (1.59, 0.62, 26.93 ppm; 4.12 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.7 3.1=100 HB2 LEU 126 + QD2 LEU 79 OK 38 65 60 96 4.0-8.6 3.0/4295=24, ~2386=15...(44) HG3 ARG 124 - QD2 LEU 79 far 4 85 5 - 5.4-10.3 HG3 ARG 109 - QD2 LEU 79 far 0 89 0 - 5.7-8.9 HB2 LEU 66 - QD2 LEU 79 far 0 71 0 - 6.6-9.3 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 7.0-10.0 HG3 ARG 49 - QD2 LEU 79 far 0 85 0 - 7.2-11.0 HD2 LYS 85 - QD2 LEU 79 far 0 60 0 - 8.0-11.9 HG2 ARG 145 - QD2 LEU 79 far 0 65 0 - 8.5-21.3 HG3 ARG 145 - QD2 LEU 79 far 0 60 0 - 8.6-20.7 HB2 LEU 87 - QD2 LEU 79 far 0 83 0 - 8.9-12.3 HD3 LYS 85 - QD2 LEU 79 far 0 81 0 - 9.2-12.1 HB3 LEU 64 - QD2 LEU 79 far 0 81 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (1.55, 0.62, 26.93 ppm; 4.10 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 126 + QD2 LEU 79 OK 49 85 60 97 4.0-8.6 3.0/4295=23, 2368/3.1=23...(43) QB ALA 135 - QD2 LEU 79 far 10 65 15 - 4.7-6.4 HG2 ARG 109 - QD2 LEU 79 far 5 95 5 - 4.4-9.5 HG3 ARG 124 - QD2 LEU 79 far 3 65 5 - 5.4-10.3 HG3 ARG 109 - QD2 LEU 79 far 0 60 0 - 5.7-8.9 HB2 LEU 66 - QD2 LEU 79 far 0 81 0 - 6.6-9.3 HD2 LYS 76 - QD2 LEU 79 far 0 85 0 - 7.1-11.3 HG3 LYS 76 - QD2 LEU 79 far 0 76 0 - 7.3-9.6 HD2 LYS 85 - QD2 LEU 79 far 0 89 0 - 8.0-11.9 HG2 ARG 145 - QD2 LEU 79 far 0 85 0 - 8.5-21.3 HG3 ARG 145 - QD2 LEU 79 far 0 89 0 - 8.6-20.7 HD3 LYS 85 - QD2 LEU 79 far 0 71 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (1.31, 0.62, 26.93 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD2 LEU 79 OK 33 100 35 94 4.2-5.7 2401/2.1=36, 3.0/8736=34...(25) HG LEU 87 - QD2 LEU 79 far 0 99 0 - 8.8-11.8 HG2 LYS 85 - QD2 LEU 79 far 0 95 0 - 8.8-11.5 QB ALA 104 - QD2 LEU 79 far 0 65 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (0.62, 0.62, 26.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 2395 from cnoeabs.peaks (0.78, 0.62, 26.93 ppm; 2.95 A): 4 out of 9 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 73 + QD2 LEU 79 OK 45 68 75 88 3.3-4.9 2.1/8739=26...(30) QD1 ILE 136 + QD2 LEU 79 OK 40 71 85 66 2.7-4.7 9686/8738=23, 9685=12...(17) QG2 THR 74 + QD2 LEU 79 OK 21 100 40 53 3.2-7.1 9948/8739=10, 2361/3.8=7...(19) QD2 LEU 126 - QD2 LEU 79 far 5 98 5 - 4.0-7.8 QG1 VAL 80 - QD2 LEU 79 far 0 92 0 - 5.0-6.3 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 6.2-10.0 QD2 LEU 72 - QD2 LEU 79 far 0 83 0 - 6.3-9.5 QD1 LEU 72 - QD2 LEU 79 far 0 73 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (8.82, 0.78, 22.56 ppm; 4.20 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.5-4.2 4.2=98, 2389/2.1=58...(12) H LEU 79 + QG2 THR 74 OK 84 88 100 96 1.8-4.7 4.4/8700=51, 3.6/8705=40...(14) H LEU 79 + QD2 LEU 126 OK 48 56 90 96 3.5-6.7 10350/2.1=63, 6851=26...(19) H LEU 79 - QD2 LEU 95 far 0 97 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.12, 0.78, 22.56 ppm; 3.19 A): 4 out of 29 assignments used, quality = 0.99: * HA LEU 79 + QD1 LEU 79 OK 93 100 100 93 1.6-3.1 4.0=50, 8794/9941=24...(21) HA VAL 80 + QD1 LEU 79 OK 84 97 90 97 1.8-5.2 2408=41, 2426/2428=19...(37) HA LEU 79 + QG2 THR 74 OK 32 88 55 67 2.5-6.6 2361=19, 2.8/6851=16...(15) HB3 ASN 96 + QD2 LEU 95 OK 31 89 40 87 1.2-6.6 7132/7128=26...(15) HD2 ARG 109 - QD1 LEU 79 poor 19 97 20 - 3.6-6.7 HB2 TYR 70 - QD2 LEU 126 poor 15 34 45 - 3.1-8.9 HB2 TYR 70 - QG2 THR 74 poor 12 58 50 42 3.8-7.0 3.0/8480=10...(9) HB2 TYR 70 - QD1 LEU 79 far 7 73 10 - 4.4-7.6 HA LEU 79 - QD2 LEU 126 far 3 56 5 - 4.6-8.4 HB2 TYR 70 - QD2 LEU 95 far 0 67 0 - 5.8-9.9 HA VAL 80 - QG2 THR 74 far 0 82 0 - 6.1-9.1 HA ALA 105 - QD2 LEU 95 far 0 86 0 - 6.3-10.2 HA LEU 79 - QD2 LEU 95 far 0 97 0 - 6.3-11.7 HA VAL 80 - QD2 LEU 126 far 0 50 0 - 6.5-11.2 HA ALA 105 - QD1 LEU 79 far 0 92 0 - 7.1-9.4 HD3 ARG 145 - QD1 LEU 79 far 0 99 0 - 7.2-21.2 HB2 TRP 17 - QD2 LEU 95 far 0 52 0 - 7.3-21.2 HD2 ARG 145 - QD1 LEU 79 far 0 99 0 - 7.3-20.8 HB3 ASN 96 - QD1 LEU 79 far 0 95 0 - 8.2-16.8 HB3 ASN 96 - QG2 THR 74 far 0 79 0 - 8.7-17.2 HA LEU 39 - QD2 LEU 95 far 0 80 0 - 8.7-12.6 HD2 ARG 109 - QG2 THR 74 far 0 82 0 - 8.8-14.4 HB3 PHE 106 - QD1 LEU 79 far 0 100 0 - 8.9-12.1 HD2 ARG 109 - QD2 LEU 95 far 0 91 0 - 9.0-14.4 HD2 ARG 109 - QD2 LEU 126 far 0 50 0 - 9.4-15.3 HA VAL 80 - QD2 LEU 95 far 0 91 0 - 9.4-15.4 HA LEU 39 - QG2 THR 74 far 0 71 0 - 9.7-16.3 HB3 HIS 10 - QD2 LEU 95 far 0 67 0 - 9.9-22.8 HD3 ARG 145 - QD2 LEU 95 far 0 94 0 - 9.9-25.8 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (1.59, 0.78, 22.56 ppm; 3.49 A): 9 out of 43 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 LEU 126 + QG2 THR 74 OK 48 51 95 99 2.7-5.1 1.8/4288=30, 3.1/4304=27...(39) HG3 ARG 124 + QG2 THR 74 OK 46 69 75 89 2.1-7.2 1.8/11070=30, 10677=23...(16) HB2 LEU 79 + QG2 THR 74 OK 43 88 75 66 2.0-6.3 3.6/6851=15, 2371=13...(18) HG3 ARG 124 + QD2 LEU 126 OK 41 41 100 100 1.7-3.9 10676/2.1=43...(39) HB2 LEU 79 + QD2 LEU 126 OK 38 56 70 98 3.7-7.6 2370/2.1=24, 2371=20...(51) HB3 LEU 64 + QD2 LEU 95 OK 37 74 65 77 3.2-6.6 4.4/9853=31, 3.0/9838=25...(17) HB2 LEU 126 + QD2 LEU 126 OK 30 30 100 100 2.5-3.2 3.1=100 HB2 LEU 97 + QD2 LEU 95 OK 22 92 25 93 2.8-8.1 3195/11419=27, ~10096=19...(37) HG3 ARG 109 - QD1 LEU 79 far 4 89 5 - 4.1-7.2 HG LEU 108 - QD2 LEU 95 lone 3 90 35 10 3.3-8.5 10081/8732=2...(3) HB2 LEU 126 - QD1 LEU 79 far 3 65 5 - 4.5-8.8 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 5.5-8.5 HB2 LEU 66 - QD2 LEU 95 far 0 65 0 - 5.9-7.8 HB2 LEU 66 - QG2 THR 74 far 0 56 0 - 6.4-12.7 HB2 LEU 87 - QD1 LEU 79 far 0 83 0 - 6.7-10.4 HG3 ARG 124 - QD1 LEU 79 far 0 85 0 - 6.7-10.7 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 7.0-9.5 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 7.3-9.7 HB2 LEU 66 - QD1 LEU 79 far 0 71 0 - 7.4-10.1 HB2 LEU 87 - QD2 LEU 95 far 0 76 0 - 7.5-13.7 HB2 LEU 79 - QD2 LEU 95 far 0 97 0 - 7.5-12.1 HG3 ARG 145 - QD1 LEU 79 far 0 60 0 - 7.6-20.3 HG3 ARG 109 - QD2 LEU 95 far 0 82 0 - 7.7-14.5 HD2 LYS 85 - QG2 THR 74 far 0 47 0 - 7.8-10.6 HB2 LEU 66 - QD2 LEU 126 far 0 32 0 - 7.9-13.1 HD3 LYS 85 - QG2 THR 74 far 0 65 0 - 8.0-11.3 HG2 ARG 145 - QD1 LEU 79 far 0 65 0 - 8.0-20.2 HD2 LYS 85 - QD2 LEU 126 far 0 27 0 - 8.1-12.8 HB2 LEU 87 - QG2 THR 74 far 0 67 0 - 8.2-11.3 HD3 LYS 61 - QD2 LEU 95 far 0 96 0 - 8.5-15.5 HG3 ARG 124 - QD2 LEU 95 far 0 78 0 - 8.7-13.9 HD2 LYS 61 - QD2 LEU 95 far 0 96 0 - 8.8-15.6 HG LEU 108 - QG2 THR 74 far 0 80 0 - 9.2-13.8 HG3 ARG 49 - QD1 LEU 79 far 0 85 0 - 9.3-13.0 HD3 LYS 85 - QD2 LEU 95 far 0 74 0 - 9.3-17.3 HB2 LEU 97 - QD1 LEU 79 far 0 97 0 - 9.3-14.2 HB2 LEU 87 - QD2 LEU 126 far 0 40 0 - 9.4-14.3 HB3 LEU 64 - QD1 LEU 79 far 0 81 0 - 9.4-12.2 HD3 LYS 85 - QD2 LEU 126 far 0 38 0 - 9.5-12.9 HB2 LEU 126 - QD2 LEU 95 far 0 60 0 - 9.6-14.9 HG3 ARG 144 - QD1 LEU 79 far 0 81 0 - 9.8-17.8 HG3 ARG 109 - QG2 THR 74 far 0 73 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.55, 0.78, 22.56 ppm; 3.50 A): 8 out of 47 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 LEU 126 + QG2 THR 74 OK 65 69 95 99 2.7-5.1 1.8/4288=30, 3.1/4304=27...(38) HB2 LEU 126 + QD2 LEU 126 OK 41 41 100 100 2.5-3.2 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 34 51 75 88 2.1-7.2 1.8/11070=30...(18) QB ALA 135 + QD1 LEU 79 OK 30 65 70 66 3.9-5.9 9628/10420=12...(20) HG3 ARG 124 + QD2 LEU 126 OK 30 30 100 100 1.7-3.9 1.8/11070=41, ~10257=39...(38) HB3 LEU 79 + QG2 THR 74 OK 24 88 40 68 2.6-7.0 3.6/6851=15, 3.0/2361=13...(19) HB3 LEU 79 + QD2 LEU 126 OK 22 56 40 97 4.1-8.0 2378/2.1=17, 1.8/2371=16...(51) HB2 LEU 29 - QD2 LEU 95 poor 16 62 25 - 3.0-10.0 HG2 ARG 109 - QD1 LEU 79 far 9 95 10 - 3.1-7.6 HD2 LYS 76 - QG2 THR 74 far 7 69 10 - 4.7-8.6 HB2 LEU 126 - QD1 LEU 79 far 4 85 5 - 4.5-8.8 HG3 ARG 109 - QD1 LEU 79 far 3 60 5 - 4.1-7.2 HD2 LYS 76 - QD1 LEU 79 far 0 85 0 - 5.2-10.4 HG3 LYS 76 - QG2 THR 74 far 0 60 0 - 5.7-7.4 HB2 LEU 66 - QD2 LEU 95 far 0 74 0 - 5.9-7.8 HG2 LYS 93 - QD2 LEU 95 far 0 69 0 - 6.0-9.1 HG3 LYS 76 - QD1 LEU 79 far 0 76 0 - 6.0-8.2 HG3 LYS 76 - QD2 LEU 95 far 0 69 0 - 6.2-11.0 HB2 LEU 66 - QG2 THR 74 far 0 65 0 - 6.4-12.7 HG3 ARG 124 - QD1 LEU 79 far 0 65 0 - 6.7-10.7 HB3 LEU 79 - QD2 LEU 95 far 0 97 0 - 6.7-13.3 HD2 LYS 76 - QD2 LEU 126 far 0 41 0 - 6.8-10.5 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 7.0-9.5 QB ALA 135 - QD2 LEU 126 far 0 30 0 - 7.1-11.6 QB ALA 135 - QG2 THR 74 far 0 51 0 - 7.1-9.8 HG3 LYS 76 - QD2 LEU 126 far 0 35 0 - 7.3-10.3 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 7.3-9.7 HB2 LEU 66 - QD1 LEU 79 far 0 81 0 - 7.4-10.1 HD2 LYS 76 - QD2 LEU 95 far 0 78 0 - 7.4-12.0 HG3 ARG 145 - QD1 LEU 79 far 0 89 0 - 7.6-20.3 HG3 ARG 109 - QD2 LEU 95 far 0 54 0 - 7.7-14.5 HD2 LYS 85 - QG2 THR 74 far 0 73 0 - 7.8-10.6 HB2 LEU 66 - QD2 LEU 126 far 0 38 0 - 7.9-13.1 HD3 LYS 85 - QG2 THR 74 far 0 56 0 - 8.0-11.3 HG2 ARG 145 - QD1 LEU 79 far 0 85 0 - 8.0-20.2 HD2 LYS 85 - QD2 LEU 126 far 0 44 0 - 8.1-12.8 HG3 ARG 124 - QD2 LEU 95 far 0 60 0 - 8.7-13.9 HB2 LEU 29 - QG2 THR 74 far 0 54 0 - 8.8-15.8 HG2 ARG 109 - QD2 LEU 95 far 0 89 0 - 8.9-13.6 HG2 ARG 109 - QG2 THR 74 far 0 79 0 - 9.2-14.8 HD3 LYS 85 - QD2 LEU 95 far 0 65 0 - 9.3-17.3 HG3 ARG 55 - QD2 LEU 95 far 0 96 0 - 9.4-15.3 HD3 LYS 85 - QD2 LEU 126 far 0 32 0 - 9.5-12.9 QB ALA 135 - QD2 LEU 95 far 0 60 0 - 9.5-14.3 HB2 LEU 126 - QD2 LEU 95 far 0 78 0 - 9.6-14.9 HG3 ARG 109 - QG2 THR 74 far 0 47 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (1.31, 0.78, 22.56 ppm; 3.08 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD1 LEU 79 OK 91 100 100 92 1.8-4.4 4.4/9937=17, ~8736=16...(27) HG3 LYS 24 - QD2 LEU 95 far 14 96 15 - 4.1-12.9 HG LEU 79 - QG2 THR 74 far 4 88 5 - 4.3-8.6 QB ALA 104 - QD2 LEU 95 far 0 60 0 - 4.9-7.8 HG LEU 79 - QD2 LEU 126 far 0 56 0 - 5.2-10.0 HG LEU 87 - QD1 LEU 79 far 0 99 0 - 6.8-9.6 HG LEU 87 - QD2 LEU 95 far 0 94 0 - 6.9-12.8 HG2 LYS 85 - QD1 LEU 79 far 0 95 0 - 7.1-9.0 HG3 LYS 24 - QG2 THR 74 far 0 87 0 - 7.7-19.1 HG13 ILE 58 - QD2 LEU 95 far 0 80 0 - 7.9-14.3 QB ALA 104 - QD1 LEU 79 far 0 65 0 - 8.1-10.7 HG LEU 87 - QG2 THR 74 far 0 85 0 - 8.1-10.6 HG12 ILE 83 - QG2 THR 74 far 0 87 0 - 8.2-11.2 HG12 ILE 83 - QD2 LEU 95 far 0 96 0 - 8.3-13.9 HG12 ILE 58 - QD2 LEU 95 far 0 69 0 - 8.3-13.8 HG LEU 79 - QD2 LEU 95 far 0 97 0 - 8.3-13.0 HG2 LYS 85 - QG2 THR 74 far 0 79 0 - 8.4-11.4 HG12 ILE 83 - QD2 LEU 126 far 0 55 0 - 8.7-13.2 HG3 LYS 24 - QD2 LEU 126 far 0 55 0 - 9.1-20.9 HG2 LYS 85 - QD2 LEU 126 far 0 48 0 - 9.6-13.9 HG2 LYS 85 - QD2 LEU 95 far 0 89 0 - 9.7-17.0 HG3 LYS 24 - QD1 LEU 79 far 0 100 0 - 9.8-18.3 HG LEU 87 - QD2 LEU 126 far 0 53 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (0.62, 0.78, 22.56 ppm; 2.67 A): 4 out of 16 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 69 71 100 98 1.6-3.3 4304=32, 9492/2.1=27...(39) QD1 LEU 126 + QD1 LEU 79 OK 43 87 65 77 3.4-6.5 2386/2.1=14, 4304=14...(27) QD1 LEU 126 + QD2 LEU 126 OK 42 42 100 100 1.9-2.1 2.1=100 QD2 LEU 64 - QD2 LEU 95 poor 16 90 30 61 3.9-6.7 6626/9853=17...(20) QD2 LEU 79 - QG2 THR 74 far 13 88 15 - 3.2-7.1 QD1 ILE 56 - QD2 LEU 95 far 7 72 10 - 3.8-8.5 QD2 LEU 79 - QD2 LEU 126 far 3 56 5 - 4.0-7.8 QD1 LEU 126 - QD2 LEU 95 far 0 80 0 - 6.0-10.4 QD2 LEU 79 - QD2 LEU 95 far 0 97 0 - 6.2-10.0 QD2 LEU 64 - QD1 LEU 79 far 0 96 0 - 6.3-8.8 QD1 ILE 56 - QD1 LEU 79 far 0 78 0 - 7.8-12.0 QD2 LEU 64 - QG2 THR 74 far 0 80 0 - 8.3-12.1 QD1 ILE 56 - QG2 THR 74 far 0 63 0 - 8.8-13.5 QD1 ILE 56 - QD2 LEU 126 far 0 37 0 - 9.6-14.6 QD2 LEU 64 - QD2 LEU 126 far 0 49 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2403 from cnoeabs.peaks (0.78, 0.78, 22.56 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 88 88 - 100 QD2 LEU 126 + QD2 LEU 126 OK 52 52 - 100 Peak 2405 from cnoeabs.peaks (8.49, 3.13, 67.65 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HA VAL 80 OK 100 100 100 100 2.7-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (3.13, 3.13, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 80 + HA VAL 80 OK 100 100 - 100 Peak 2407 from cnoeabs.peaks (1.82, 3.13, 67.65 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HA VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 126 - HA VAL 80 far 0 76 0 - 7.6-11.0 HD3 LYS 86 - HA VAL 80 far 0 89 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (0.80, 3.13, 67.65 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 80 + HA VAL 80 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 79 + HA VAL 80 OK 79 92 90 96 1.8-5.2 2398=29, 2428/2426=20...(34) QG2 THR 74 - HA VAL 80 far 0 95 0 - 6.1-9.1 QD2 LEU 126 - HA VAL 80 far 0 99 0 - 6.5-11.2 QD1 LEU 95 - HA VAL 80 far 0 83 0 - 7.7-14.6 QD2 LEU 95 - HA VAL 80 far 0 85 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (0.89, 3.13, 67.65 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + HA VAL 80 OK 100 100 100 100 2.2-2.6 2426=100, 6865/2.8=48...(14) QG2 ILE 136 - HA VAL 80 far 0 97 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 2410 from cnoeabs.peaks (7.33, 3.13, 67.65 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HA VAL 80 OK 100 100 100 100 3.4-3.5 3.6=100 H ARG 109 - HA VAL 80 far 0 93 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (7.90, 3.13, 67.65 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA VAL 80 OK 100 100 100 100 3.6-4.1 6914/8742=74...(22) HD22 ASN 139 - HA VAL 80 far 5 100 5 - 5.4-9.9 H ASN 139 - HA VAL 80 far 0 65 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (1.75, 3.13, 67.65 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + HA VAL 80 OK 100 100 100 100 2.5-3.3 3.2/8742=60...(26) HB2 GLU 81 - HA VAL 80 far 0 93 0 - 5.5-5.8 HB3 GLU 81 - HA VAL 80 far 0 68 0 - 5.7-6.5 HG3 ARG 140 - HA VAL 80 far 0 95 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (8.49, 1.82, 30.54 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 80 + HB VAL 80 OK 100 100 100 100 2.5-3.0 3.7=100 H LEU 108 - HB3 MET 68 far 0 69 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (3.13, 1.82, 30.54 ppm; 5.36 A): 2 out of 12 assignments used, quality = 1.00: * HA VAL 80 + HB VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 79 + HB VAL 80 OK 94 97 100 97 5.8-6.1 ~9963=39, 6870/6873=35...(21) HB3 ASN 96 - HB3 MET 68 poor 18 60 30 - 3.4-11.8 HB2 TYR 70 - HB3 MET 68 far 0 81 0 - 7.0-9.4 HD2 ARG 109 - HB VAL 80 far 0 78 0 - 7.5-11.4 HD3 ARG 145 - HB2 ARG 141 far 0 80 0 - 8.5-17.3 HA LEU 39 - HB3 MET 68 far 0 88 0 - 8.6-14.6 HA LEU 79 - HB3 MET 68 far 0 84 0 - 9.3-12.8 HD2 ARG 109 - HB2 ARG 141 far 0 72 0 - 9.5-14.8 HD2 ARG 145 - HB VAL 80 far 0 85 0 - 9.6-27.1 HD2 ARG 145 - HB2 ARG 141 far 0 78 0 - 9.6-17.4 HB2 TRP 17 - HB3 MET 68 far 0 71 0 - 10.0-25.7 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (1.82, 1.82, 30.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HB VAL 80 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 95 95 - 100 HB3 MET 68 + HB3 MET 68 OK 88 88 - 100 Peak 2416 from cnoeabs.peaks (0.80, 1.82, 30.54 ppm; 3.17 A): 4 out of 11 assignments used, quality = 1.00: * QG1 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HB3 MET 68 OK 56 71 85 93 1.6-5.7 8430/1.8=31, 9930/4.4=24...(33) QD1 LEU 95 + HB3 MET 68 OK 26 69 40 93 3.4-8.1 ~8430=18, ~9076=15...(40) QD1 LEU 79 + HB VAL 80 OK 21 92 25 92 3.3-6.6 2428/2.1=26, 2408/3.0=22...(34) QD2 LEU 126 - HB VAL 80 far 0 99 0 - 5.3-10.4 QG2 THR 74 - HB VAL 80 far 0 95 0 - 5.8-8.8 QG2 THR 74 - HB3 MET 68 far 0 81 0 - 7.1-11.3 QD1 LEU 79 - HB3 MET 68 far 0 78 0 - 8.2-12.8 QD2 LEU 126 - HB3 MET 68 far 0 88 0 - 8.6-11.9 QD1 LEU 95 - HB VAL 80 far 0 83 0 - 9.8-16.1 HG LEU 42 - HB3 MET 68 far 0 71 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (0.89, 1.82, 30.54 ppm; 3.69 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 29 + HB3 MET 68 OK 29 67 50 86 1.8-8.8 10842/1.8=26...(13) QD1 LEU 97 - HB3 MET 68 far 8 81 10 - 4.8-10.8 QG2 ILE 56 - HB3 MET 68 far 0 51 0 - 6.0-10.5 QG1 VAL 63 - HB3 MET 68 far 0 81 0 - 6.5-10.9 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 7.0-8.5 HB2 LEU 64 - HB3 MET 68 far 0 58 0 - 7.9-10.9 QD1 ILE 101 - HB3 MET 68 far 0 87 0 - 8.5-12.3 QG2 ILE 136 - HB VAL 80 far 0 97 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (7.33, 1.82, 30.54 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.9-3.4 6873=100, 2424/2.1=82...(16) H ASP 30 - HB3 MET 68 poor 13 65 20 - 4.9-12.0 H ARG 35 - HB3 MET 68 far 0 71 0 - 7.4-13.1 QD TYR 115 - HB3 MET 68 far 0 60 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (8.49, 0.80, 21.79 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 80 + QG1 VAL 80 OK 100 100 100 100 3.7-3.8 4.0=99, 6865/2.1=84...(19) H VAL 80 - QG2 THR 74 poor 15 60 25 - 4.1-7.0 H LYS 123 - QD2 LEU 126 poor 6 55 40 29 4.2-6.6 4.7/9476=21, 7503/9450=6 H VAL 80 - QD2 LEU 126 far 5 93 5 - 4.3-9.0 H LYS 123 - QG2 THR 74 far 0 32 0 - 5.7-9.2 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (3.13, 0.80, 21.79 ppm; 3.23 A): 1 out of 16 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.2-2.5 3.2=100 HA LEU 79 - QG2 THR 74 poor 17 54 55 58 2.5-6.6 2361=17, 2.8/6851=14...(14) HB2 TYR 70 - QG2 THR 74 poor 13 52 55 45 3.8-7.0 3.0/8761=28, 8501/8496=8...(7) HB2 TYR 70 - QD2 LEU 126 poor 11 84 45 28 3.1-8.9 3.0/8761=15, 8501/8496=4...(6) HA LEU 79 - QD2 LEU 126 far 4 86 5 - 4.6-8.4 HD2 ARG 109 - QG1 VAL 80 far 0 78 0 - 5.6-8.6 HA VAL 80 - QG2 THR 74 far 0 60 0 - 6.1-9.1 HA LEU 79 - QG1 VAL 80 far 0 97 0 - 6.1-6.2 HA VAL 80 - QD2 LEU 126 far 0 93 0 - 6.5-11.2 HD2 ARG 145 - QG1 VAL 80 far 0 85 0 - 6.5-20.8 HD3 ARG 145 - QG1 VAL 80 far 0 87 0 - 7.4-21.1 HB3 ASN 96 - QG2 THR 74 far 0 37 0 - 8.7-17.2 HD2 ARG 109 - QG2 THR 74 far 0 40 0 - 8.8-14.4 HB2 TYR 70 - QG1 VAL 80 far 0 95 0 - 9.3-13.3 HD2 ARG 109 - QD2 LEU 126 far 0 67 0 - 9.4-15.3 HA LEU 39 - QG2 THR 74 far 0 57 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (1.82, 0.80, 21.79 ppm; 2.79 A): 5 out of 20 assignments used, quality = 1.00: * HB VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 78 79 100 99 1.4-3.8 ~9495=24, 3.0/9993=23...(34) HB3 LEU 126 + QD2 LEU 126 OK 61 65 100 94 2.1-3.2 3.1=70, 3.0/4272=28...(16) HB3 LEU 126 + QG2 THR 74 OK 33 38 95 91 1.6-5.4 3.1/4311=20, 3.0/4296=17...(27) HB2 ARG 124 + QG2 THR 74 OK 21 48 65 67 2.0-7.3 3.0/11070=13...(13) HB VAL 80 - QD2 LEU 126 far 0 93 0 - 5.3-10.4 HB3 LEU 72 - QG2 THR 74 far 0 56 0 - 5.4-8.3 HD3 LYS 34 - QG2 THR 74 far 0 35 0 - 5.7-18.7 HB VAL 80 - QG2 THR 74 far 0 60 0 - 5.8-8.8 HD3 LYS 34 - QD2 LEU 126 far 0 60 0 - 6.2-22.4 HD2 LYS 34 - QG2 THR 74 far 0 35 0 - 6.8-18.4 HD3 LYS 86 - QG1 VAL 80 far 0 89 0 - 6.9-9.8 HD2 LYS 34 - QD2 LEU 126 far 0 60 0 - 6.9-22.2 HB3 MET 68 - QG2 THR 74 far 0 58 0 - 7.1-11.3 HB3 LEU 126 - QG1 VAL 80 far 0 76 0 - 7.6-10.1 HB3 LEU 72 - QD2 LEU 126 far 0 89 0 - 7.8-10.5 HB3 ARG 145 - QG1 VAL 80 far 0 68 0 - 8.3-19.8 HB3 MET 68 - QD2 LEU 126 far 0 91 0 - 8.6-11.9 HB3 LYS 24 - QG2 THR 74 far 0 43 0 - 9.6-17.2 HB2 ARG 124 - QG1 VAL 80 far 0 90 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (0.80, 0.80, 21.79 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 80 + QG1 VAL 80 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 91 91 - 100 QG2 THR 74 + QG2 THR 74 OK 52 52 - 100 Peak 2423 from cnoeabs.peaks (0.89, 0.80, 21.79 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 80 - QD2 LEU 126 far 5 93 5 - 3.4-8.2 QG2 VAL 80 - QG2 THR 74 far 0 60 0 - 4.3-7.4 QG2 ILE 136 - QG1 VAL 80 far 0 97 0 - 6.1-7.6 QD2 LEU 29 - QG2 THR 74 far 0 41 0 - 7.5-13.1 QD1 LEU 97 - QG2 THR 74 far 0 52 0 - 9.1-14.3 QD2 LEU 29 - QD2 LEU 126 far 0 69 0 - 9.4-13.5 HB3 LEU 42 - QG2 THR 74 far 0 35 0 - 9.6-15.4 QG2 ILE 136 - QD2 LEU 126 far 0 86 0 - 9.6-13.8 QG2 ILE 56 - QG2 THR 74 far 0 30 0 - 9.7-15.2 HB3 LEU 42 - QD2 LEU 126 far 0 60 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (7.33, 0.80, 21.79 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * H GLU 81 + QG1 VAL 80 OK 100 100 100 100 3.7-4.1 6873/2.1=67, 4.2=66...(17) H GLU 81 - QG2 THR 74 far 3 60 5 - 5.0-7.0 H GLU 81 - QD2 LEU 126 far 0 93 0 - 5.7-9.7 H ARG 35 - QD2 LEU 126 far 0 74 0 - 8.5-18.9 H ARG 35 - QG2 THR 74 far 0 44 0 - 9.0-15.2 H ARG 109 - QG1 VAL 80 far 0 93 0 - 9.3-10.9 QD TYR 115 - QG2 THR 74 far 0 37 0 - 9.8-14.4 H ASP 30 - QG2 THR 74 far 0 40 0 - 9.9-17.4 H ARG 109 - QG2 THR 74 far 0 51 0 - 10.0-14.2 Violated in 20 structures by 0.26 A. Peak 2425 from cnoeabs.peaks (8.49, 0.89, 24.85 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 80 + QG2 VAL 80 OK 100 100 100 100 1.7-2.4 6865=100, 2.8/2426=64...(15) H LYS 123 - QG2 VAL 80 far 0 65 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (3.13, 0.89, 24.85 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.2-2.6 2409=92, 2.8/6865=46...(13) HA LEU 79 - QG2 VAL 80 far 0 97 0 - 4.8-5.1 HD2 ARG 109 - QG2 VAL 80 far 0 78 0 - 5.1-8.7 HB2 TYR 70 - QG2 VAL 80 far 0 95 0 - 7.3-11.6 HD3 ARG 145 - QG2 VAL 80 far 0 87 0 - 7.8-22.2 HD2 ARG 145 - QG2 VAL 80 far 0 85 0 - 8.5-22.0 Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (1.82, 0.89, 24.85 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 126 - QG2 VAL 80 far 0 76 0 - 5.6-8.5 HB2 ARG 124 - QG2 VAL 80 far 0 90 0 - 7.1-11.1 HD3 LYS 86 - QG2 VAL 80 far 0 89 0 - 8.9-10.9 HB3 ARG 145 - QG2 VAL 80 far 0 68 0 - 9.3-20.9 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (0.80, 0.89, 24.85 ppm; 2.60 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 80 + QG2 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 79 + QG2 VAL 80 OK 47 92 65 79 1.7-5.0 2408/2426=14...(30) QD2 LEU 126 - QG2 VAL 80 far 5 99 5 - 3.4-8.2 QG2 THR 74 - QG2 VAL 80 far 0 95 0 - 4.3-7.4 QD1 LEU 95 - QG2 VAL 80 far 0 83 0 - 7.9-13.5 QD2 LEU 95 - QG2 VAL 80 far 0 85 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (0.89, 0.89, 24.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + QG2 VAL 80 OK 100 100 - 100 Peak 2430 from cnoeabs.peaks (7.33, 0.89, 24.85 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + QG2 VAL 80 OK 100 100 100 100 3.6-4.2 6875=100, 2424/2.1=87...(16) H ARG 109 - QG2 VAL 80 far 0 93 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (7.33, 4.02, 58.92 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 35 - HA GLU 37 far 0 73 0 - 5.9-7.1 QD PHE 43 - HA GLU 37 far 0 71 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (4.02, 4.02, 58.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 HA GLU 37 + HA GLU 37 OK 92 92 - 100 Peak 2433 from cnoeabs.peaks (1.74, 4.02, 58.92 ppm; 3.54 A): 4 out of 7 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 51 90 60 96 3.0-6.9 6222/2.8=44...(24) HB ILE 83 + HA GLU 81 OK 31 93 40 84 4.8-5.7 6924/6919=45...(12) HB3 ARG 35 - HA GLU 37 far 0 50 0 - 6.8-8.4 HG LEU 66 - HA GLU 37 far 0 80 0 - 9.2-12.5 HB3 ARG 109 - HA GLU 81 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (1.73, 4.02, 58.92 ppm; 3.55 A): 4 out of 8 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.6-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 52 91 60 95 3.0-6.9 6222/2.8=45, ~6223=31...(23) HB ILE 83 + HA GLU 81 OK 23 68 45 75 4.8-5.7 6924/6919=33...(11) HB2 LYS 85 - HA GLU 81 far 0 65 0 - 5.4-6.5 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.5-8.6 HG LEU 66 - HA GLU 37 far 0 92 0 - 9.2-12.5 HB3 ARG 109 - HA GLU 81 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (2.14, 4.02, 58.92 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.5-4.2 3.7=86, 1.8/2436=73...(15) HB VAL 73 - HA GLU 81 far 0 81 0 - 7.7-9.7 Violated in 18 structures by 0.27 A. Peak 2436 from cnoeabs.peaks (2.29, 4.02, 58.92 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.1-3.6 3.7=85, 1.8/2435=72...(14) HG2 GLU 131 - HA GLU 81 far 0 95 0 - 6.8-9.5 HG3 GLU 120 - HA GLU 81 far 0 63 0 - 8.5-12.8 HG2 GLU 120 - HA GLU 81 far 0 96 0 - 9.1-13.9 Violated in 2 structures by 0.01 A. Peak 2437 from cnoeabs.peaks (7.63, 4.02, 58.92 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 82 + HA GLU 81 OK 99 100 100 99 3.5-3.6 3.6=99 H LEU 66 - HA GLU 37 far 0 90 0 - 9.4-12.7 Violated in 15 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (8.89, 4.02, 58.92 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HA GLU 81 OK 100 100 100 100 3.2-3.6 6919=100, 6930/2439=62...(17) H LYS 34 - HA GLU 37 far 0 91 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (2.71, 4.02, 58.92 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 84 + HA GLU 81 OK 100 100 100 100 2.4-4.0 2553=85, 1.8/2561=70...(12) HB2 PHE 38 - HA GLU 37 far 0 83 0 - 5.5-6.6 HB2 ASP 32 - HA GLU 37 far 0 67 0 - 6.5-11.0 HB2 PHE 43 - HA GLU 37 far 0 50 0 - 8.0-10.2 HB3 GLU 120 - HA GLU 81 far 0 97 0 - 9.8-14.5 Violated in 2 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (2.78, 4.02, 58.92 ppm; 3.97 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 100 100 100 100 2.5-5.1 2561=86, 1.8/2553=70...(11) HB3 ASP 40 + HA GLU 37 OK 48 55 100 88 2.6-4.1 1.8/877=39, 4.4/6289=31...(11) HB2 ASP 41 + HA GLU 37 OK 31 88 75 46 2.7-6.6 3.8/6289=35, 796/4.9=9...(5) HB3 ASP 41 - HA GLU 37 poor 15 75 20 - 4.3-7.7 HE3 LYS 76 - HA GLU 81 poor 6 85 30 23 4.2-10.4 8803/8820=13, ~8777=5...(4) HE2 LYS 76 - HA GLU 81 far 4 76 5 - 5.1-10.9 HB3 ASN 139 - HA GLU 81 far 0 76 0 - 8.8-16.3 HB3 TYR 119 - HA GLU 37 far 0 92 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (7.33, 1.74, 29.11 ppm; 3.83 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.7 4.0=90, 6880/3.0=63...(24) H GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.3-3.6 4.0=90, 6880/3.0=63...(24) H ARG 109 + HB3 ARG 109 OK 33 33 100 100 2.1-3.3 4.0=90, 7292/1.8=77...(13) H ARG 35 - HD2 LYS 36 poor 15 73 20 - 3.6-6.8 H ASP 30 - HD2 LYS 36 far 0 67 0 - 7.9-13.1 H GLU 81 - HB3 ARG 109 far 0 39 0 - 8.9-12.6 QD TYR 115 - HB3 ARG 109 far 0 23 0 - 9.0-11.2 QD PHE 43 - HD2 LYS 36 far 0 71 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (4.02, 1.74, 29.11 ppm; 4.00 A): 3 out of 13 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 64 92 70 99 3.0-6.9 2.8/6222=57...(27) HB THR 107 - HB3 ARG 109 far 0 39 0 - 5.9-7.8 HB2 SER 103 - HB3 ARG 109 far 0 36 0 - 7.1-8.7 HA MET 113 - HB3 ARG 109 far 0 24 0 - 8.1-9.8 HA LEU 69 - HB3 ARG 109 far 0 23 0 - 8.7-12.1 HB3 SER 138 - HB3 ARG 109 far 0 23 0 - 8.8-11.1 HA GLN 25 - HD2 LYS 36 far 0 69 0 - 9.0-14.1 HA LYS 114 - HB3 ARG 109 far 0 24 0 - 9.3-11.4 HA GLU 81 - HB3 ARG 109 far 0 39 0 - 9.7-13.1 HA LEU 69 - HB2 GLU 81 far 0 73 0 - 9.8-12.6 HB2 SER 138 - HB3 ARG 109 far 0 23 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (1.74, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 90 90 - 100 HB3 GLU 81 + HB3 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 30 30 - 100 Peak 2444 from cnoeabs.peaks (1.73, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 91 91 - 100 HB3 GLU 81 + HB3 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 39 39 - 100 Reference assignment not found: HB3 GLU 81 - HB2 GLU 81 Peak 2445 from cnoeabs.peaks (2.14, 1.74, 29.11 ppm; 3.71 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-3.0 3.0=100 HB VAL 73 - HB2 GLU 81 far 0 81 0 - 5.4-8.6 HB VAL 73 - HB3 GLU 81 far 0 64 0 - 5.7-9.8 HG2 GLN 111 - HB3 ARG 109 far 0 35 0 - 6.3-8.5 HB2 GLN 25 - HD2 LYS 36 far 0 57 0 - 7.0-15.2 HG LEU 29 - HD2 LYS 36 far 0 77 0 - 8.0-13.3 HB VAL 73 - HB3 ARG 109 far 0 27 0 - 8.0-11.7 HB2 GLU 75 - HB2 GLU 81 far 0 85 0 - 8.6-10.9 HB3 GLN 133 - HB3 ARG 109 far 0 39 0 - 9.2-14.3 HB2 GLU 75 - HB3 GLU 81 far 0 68 0 - 9.3-11.7 HB2 GLN 133 - HB3 ARG 109 far 0 39 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (2.29, 1.74, 29.11 ppm; 3.94 A): 2 out of 16 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.6-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 31 0 - 6.3-8.7 HG2 GLU 120 - HB2 GLU 81 far 0 96 0 - 6.9-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 63 0 - 7.0-11.4 HG3 GLU 75 - HB2 GLU 81 far 0 100 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 95 0 - 7.3-10.1 HG2 GLU 131 - HB3 GLU 81 far 0 78 0 - 7.5-10.9 HG3 GLU 75 - HB3 GLU 81 far 0 87 0 - 7.8-11.4 HG3 GLU 90 - HB3 GLU 81 far 0 44 0 - 7.8-14.2 HG3 GLU 120 - HB3 GLU 81 far 0 48 0 - 7.9-13.0 HG2 GLU 120 - HB3 GLU 81 far 0 79 0 - 8.3-13.0 HG3 GLU 90 - HB2 GLU 81 far 0 57 0 - 8.3-12.8 HG2 GLU 90 - HB3 GLU 81 far 0 76 0 - 8.9-14.0 HG3 GLU 142 - HB3 ARG 109 far 0 34 0 - 9.5-16.3 HG3 GLU 81 - HB3 ARG 109 far 0 39 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (7.63, 1.74, 29.11 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 82 + HB2 GLU 81 OK 100 100 100 100 2.0-3.6 4.6=87, 2437/3.0=77...(41) H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.0-4.0 4.6=87, 2437/3.0=77...(38) H VAL 82 - HB3 ARG 109 far 0 39 0 - 7.7-11.6 H LEU 66 - HD2 LYS 36 far 0 90 0 - 8.6-13.2 H LEU 97 - HB3 ARG 109 far 0 28 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (7.33, 1.73, 29.11 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.6 4.0=82, 6880/3.0=59...(25) H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.7 4.0=82, 6880/3.0=59...(24) H ARG 109 + HB3 ARG 109 OK 55 55 100 100 2.1-3.3 7293=89, 7292/1.8=74...(15) H ARG 35 - HD2 LYS 36 poor 15 76 20 - 3.6-6.8 H ASP 30 - HD2 LYS 36 far 0 69 0 - 7.9-13.1 H GLU 81 - HB3 ARG 109 far 0 65 0 - 8.9-12.6 QD TYR 115 - HB3 ARG 109 far 0 40 0 - 9.0-11.2 QD PHE 43 - HD2 LYS 36 far 0 74 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (4.02, 1.73, 29.11 ppm; 3.92 A): 3 out of 13 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.6-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 65 94 70 99 3.0-6.9 2.8/6222=55, ~6223=39...(27) HB THR 107 - HB3 ARG 109 far 0 63 0 - 5.9-7.8 HB2 SER 103 - HB3 ARG 109 far 0 60 0 - 7.1-8.7 HA MET 113 - HB3 ARG 109 far 0 42 0 - 8.1-9.8 HA LEU 69 - HB3 ARG 109 far 0 40 0 - 8.7-12.1 HB3 SER 138 - HB3 ARG 109 far 0 40 0 - 8.8-11.1 HA GLN 25 - HD2 LYS 36 far 0 72 0 - 9.0-14.1 HA LYS 114 - HB3 ARG 109 far 0 42 0 - 9.3-11.4 HA GLU 81 - HB3 ARG 109 far 0 65 0 - 9.7-13.1 HA LEU 69 - HB2 GLU 81 far 0 57 0 - 9.8-12.6 HB2 SER 138 - HB3 ARG 109 far 0 40 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (1.74, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 92 92 - 100 HB2 GLU 81 + HB2 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 51 51 - 100 Reference assignment not found: HB2 GLU 81 - HB3 GLU 81 Peak 2451 from cnoeabs.peaks (1.73, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 63 63 - 100 Peak 2452 from cnoeabs.peaks (2.14, 1.73, 29.11 ppm; 3.51 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.2-2.8 3.0=100 HB VAL 73 - HB2 GLU 81 far 0 64 0 - 5.4-8.6 HB VAL 73 - HB3 GLU 81 far 0 81 0 - 5.7-9.8 HG2 GLN 111 - HB3 ARG 109 far 0 59 0 - 6.3-8.5 HB2 GLN 25 - HD2 LYS 36 far 0 60 0 - 7.0-15.2 HG LEU 29 - HD2 LYS 36 far 0 80 0 - 8.0-13.3 HB VAL 73 - HB3 ARG 109 far 0 45 0 - 8.0-11.7 HB2 GLU 75 - HB2 GLU 81 far 0 68 0 - 8.6-10.9 HB3 GLN 133 - HB3 ARG 109 far 0 64 0 - 9.2-14.3 HB2 GLU 75 - HB3 GLU 81 far 0 85 0 - 9.3-11.7 HB2 GLN 133 - HB3 ARG 109 far 0 64 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2453 from cnoeabs.peaks (2.29, 1.73, 29.11 ppm; 3.83 A): 2 out of 16 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.6-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 53 0 - 6.3-8.7 HG2 GLU 120 - HB2 GLU 81 far 0 79 0 - 6.9-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 48 0 - 7.0-11.4 HG3 GLU 75 - HB2 GLU 81 far 0 87 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 78 0 - 7.3-10.1 HG2 GLU 131 - HB3 GLU 81 far 0 95 0 - 7.5-10.9 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 7.8-11.4 HG3 GLU 90 - HB3 GLU 81 far 0 57 0 - 7.8-14.2 HG3 GLU 120 - HB3 GLU 81 far 0 63 0 - 7.9-13.0 HG2 GLU 120 - HB3 GLU 81 far 0 96 0 - 8.3-13.0 HG3 GLU 90 - HB2 GLU 81 far 0 44 0 - 8.3-12.8 HG2 GLU 90 - HB3 GLU 81 far 0 93 0 - 8.9-14.0 HG3 GLU 142 - HB3 ARG 109 far 0 56 0 - 9.5-16.3 HG3 GLU 81 - HB3 ARG 109 far 0 65 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (7.63, 1.73, 29.11 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 82 + HB3 GLU 81 OK 100 100 100 100 2.0-4.0 4.6=76, 2437/3.0=72...(37) H VAL 82 + HB2 GLU 81 OK 87 87 100 100 2.0-3.6 4.6=76, 2437/3.0=72...(42) H VAL 82 - HB3 ARG 109 far 0 65 0 - 7.7-11.6 H LEU 66 - HD2 LYS 36 far 0 92 0 - 8.6-13.2 H LEU 97 - HB3 ARG 109 far 0 47 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (7.33, 2.14, 35.27 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.2-4.7 6879=88, 6880/1.8=78...(20) Violated in 17 structures by 0.59 A. Peak 2456 from cnoeabs.peaks (4.02, 2.14, 35.27 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.5-4.2 3.7=100 Violated in 12 structures by 0.12 A. Peak 2457 from cnoeabs.peaks (1.74, 2.14, 35.27 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-3.0 3.0=100 HB ILE 83 - HG2 GLU 81 far 0 93 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (1.73, 2.14, 35.27 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.8 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 65 0 - 5.0-7.1 HB ILE 83 - HG2 GLU 81 far 0 68 0 - 7.0-8.2 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (2.14, 2.14, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 Peak 2460 from cnoeabs.peaks (2.29, 2.14, 35.27 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 90 - HG2 GLU 81 far 0 57 0 - 6.8-11.5 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 6.9-9.4 HG2 GLU 120 - HG2 GLU 81 far 0 96 0 - 7.7-14.1 HG3 GLU 120 - HG2 GLU 81 far 0 63 0 - 8.0-12.4 HG2 GLU 90 - HG2 GLU 81 far 0 93 0 - 8.5-11.4 HG2 GLU 131 - HG2 GLU 81 far 0 95 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (7.63, 2.14, 35.27 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HG2 GLU 81 OK 100 100 100 100 2.2-4.4 6881/2455=69...(32) Violated in 1 structures by 0.00 A. Peak 2462 from cnoeabs.peaks (7.33, 2.29, 35.27 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.4-4.4 6880=100, 2455/1.8=71...(21) Violated in 18 structures by 0.58 A. Peak 2463 from cnoeabs.peaks (4.02, 2.29, 35.27 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.1-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (1.74, 2.29, 35.27 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.6-3.0 3.0=100 HB ILE 83 - HG3 GLU 81 far 0 93 0 - 6.3-7.3 HB3 ARG 109 - HG3 GLU 81 far 0 89 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (1.73, 2.29, 35.27 ppm; 3.36 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.6-3.0 3.0=100 HB2 LYS 85 + HG3 GLU 81 OK 41 65 70 89 3.9-6.7 3.9/9967=23, ~10042=22...(17) HB ILE 83 - HG3 GLU 81 far 0 68 0 - 6.3-7.3 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 7.3-9.2 HB3 ARG 109 - HG3 GLU 81 far 0 100 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (2.14, 2.29, 35.27 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HG3 GLU 81 far 0 81 0 - 4.9-9.5 HB2 GLU 75 - HG3 GLU 81 far 0 85 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (2.29, 2.29, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 2469 from cnoeabs.peaks (7.63, 2.98, 66.39 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 82 + HA VAL 82 OK 100 100 100 100 2.7-2.8 2.9=100 H GLU 122 - HA VAL 71 far 0 60 0 - 9.0-11.4 H VAL 82 - HA VAL 71 far 0 61 0 - 9.2-10.5 H LEU 66 - HA VAL 71 far 0 59 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (2.98, 2.98, 66.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HA VAL 82 OK 100 100 - 100 HA VAL 71 + HA VAL 71 OK 57 57 - 100 Peak 2471 from cnoeabs.peaks (1.37, 2.98, 66.39 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 82 + HA VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 76 + HA VAL 82 OK 24 71 35 99 4.3-6.7 ~8664=34, 11718/2492=33...(27) HG2 LYS 86 - HA VAL 82 far 0 85 0 - 5.8-7.3 HD3 LYS 76 - HA VAL 71 far 0 36 0 - 6.5-10.0 HB2 ARG 109 - HA VAL 82 far 0 98 0 - 6.7-10.0 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 7.3-8.3 HB VAL 82 - HA VAL 71 far 0 61 0 - 8.6-10.6 HB3 LEU 39 - HA VAL 71 far 0 60 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (-1.12, 2.98, 66.39 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HA VAL 82 OK 100 100 100 100 2.2-2.6 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 61 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (0.42, 2.98, 66.39 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HA VAL 82 OK 100 100 100 100 2.1-2.6 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 61 0 - 6.7-7.5 QD2 LEU 132 - HA VAL 71 far 0 38 0 - 7.8-10.4 QD2 LEU 132 - HA VAL 82 far 0 73 0 - 8.2-9.8 HG3 LYS 123 - HA VAL 71 far 0 28 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (7.90, 2.98, 66.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA VAL 82 OK 100 100 100 100 3.5-3.6 3.6=100 HD22 ASN 139 - HA VAL 82 far 5 100 5 - 8.3-14.0 H PHE 38 - HA VAL 71 far 0 33 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (8.56, 2.98, 66.39 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 85 + HA VAL 82 OK 100 100 100 100 3.1-3.6 6949=100, 9982/2.4=70...(22) H LEU 72 + HA VAL 71 OK 59 59 100 100 3.6-3.6 3.6=100 H CYS 121 - HA VAL 71 far 0 47 0 - 7.9-10.3 H LEU 72 - HA VAL 82 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (1.70, 2.98, 66.39 ppm; 4.27 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LYS 85 + HA VAL 82 OK 99 100 100 99 4.3-5.3 2580=74, 2581/6949=54...(14) HB3 GLU 81 + HA VAL 82 OK 65 65 100 100 3.7-5.6 ~2437=33, ~2461=31...(34) HD2 LYS 86 + HA VAL 82 OK 23 100 30 77 5.0-6.7 11563/9972=37...(8) HB3 ARG 109 - HA VAL 82 far 0 78 0 - 7.4-11.1 HB3 LEU 95 - HA VAL 71 far 0 61 0 - 7.4-13.4 HB3 LEU 95 - HA VAL 82 far 0 100 0 - 8.3-16.1 HG LEU 66 - HA VAL 71 far 0 38 0 - 8.4-12.4 HG3 ARG 89 - HA VAL 82 far 0 71 0 - 8.6-11.9 HD2 LYS 93 - HA VAL 71 far 0 41 0 - 9.6-17.5 HG LEU 26 - HA VAL 71 far 0 56 0 - 9.8-14.5 HB3 GLU 81 - HA VAL 71 far 0 33 0 - 9.8-12.7 Violated in 6 structures by 0.06 A. Peak 2477 from cnoeabs.peaks (1.86, 2.98, 66.39 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 85 + HA VAL 82 OK 100 100 100 100 2.7-3.9 1.8/2580=80...(14) HB3 LYS 76 + HA VAL 82 OK 85 100 85 100 3.1-7.1 ~8655=53, 8801/2492=44...(37) HB3 LEU 126 - HA VAL 71 poor 13 43 55 55 4.8-9.0 8627/6786=18...(10) HG LEU 69 - HA VAL 71 far 0 61 0 - 6.7-9.2 HB3 LYS 76 - HA VAL 71 far 0 61 0 - 8.3-10.2 HB3 LEU 126 - HA VAL 82 far 0 81 0 - 8.8-11.8 HG LEU 69 - HA VAL 82 far 0 100 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (3.12, 1.37, 30.17 ppm; 4.64 A): 4 out of 16 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 2.8-4.3 2364=100, 10006/2.1=87...(18) HA VAL 80 + HB VAL 82 OK 93 97 100 97 5.2-6.1 2411/6906=56...(13) HD2 ARG 109 + HB2 ARG 109 OK 52 52 100 100 2.0-3.8 3.6=100 HA ALA 105 + HB2 ARG 109 OK 21 48 60 73 3.2-7.0 10205/4.0=28...(13) HB3 PHE 106 - HB2 ARG 109 poor 17 58 30 - 5.4-7.0 HD2 ARG 145 - HB2 ARG 109 poor 14 55 25 - 4.5-20.9 HD3 ARG 145 - HB2 ARG 109 poor 11 55 20 - 3.6-21.6 HA VAL 80 - HB2 ARG 109 far 5 52 10 - 5.8-9.1 HD2 ARG 109 - HB VAL 82 far 5 97 5 - 5.7-9.5 HA LEU 79 - HB2 ARG 109 far 0 58 0 - 6.8-10.2 HA ALA 105 - HB VAL 82 far 0 92 0 - 6.9-8.8 HB2 TYR 70 - HB VAL 82 far 0 73 0 - 8.4-10.6 HD3 ARG 145 - HB VAL 82 far 0 99 0 - 9.0-26.6 HB3 ASN 96 - HB2 ARG 109 far 0 50 0 - 9.0-21.0 HB2 TYR 70 - HB2 ARG 109 far 0 35 0 - 9.5-13.8 HD2 ARG 145 - HB VAL 82 far 0 99 0 - 9.6-25.8 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (7.63, 1.37, 30.17 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 82 + HB VAL 82 OK 100 100 100 100 2.3-2.9 6896/2.1=88, 6894=85...(26) H VAL 82 - HB2 ARG 109 far 0 58 0 - 7.0-9.9 H LEU 97 - HB VAL 82 far 0 83 0 - 9.8-15.7 H LEU 97 - HB2 ARG 109 far 0 41 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (2.98, 1.37, 30.17 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 82 + HB VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 82 - HB2 ARG 109 far 0 58 0 - 6.7-10.0 HA VAL 71 - HB VAL 82 far 0 97 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2481 from cnoeabs.peaks (1.37, 1.37, 30.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 82 + HB VAL 82 OK 100 100 - 100 HB2 ARG 109 + HB2 ARG 109 OK 54 54 - 100 Peak 2482 from cnoeabs.peaks (-1.12, 1.37, 30.17 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 82 + HB2 ARG 109 OK 41 58 80 90 4.2-6.5 2487=38, 9989/10660=35...(21) Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (0.42, 1.37, 30.17 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HB2 ARG 109 far 2 35 5 - 4.8-8.3 QD2 LEU 132 - HB VAL 82 far 0 73 0 - 6.1-7.6 QG2 VAL 82 - HB2 ARG 109 far 0 58 0 - 6.2-8.9 HG2 LYS 114 - HB2 ARG 109 far 0 34 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (7.90, 1.37, 30.17 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 83 + HB VAL 82 OK 100 100 100 100 2.3-2.9 4.5=100 H ILE 83 + HB2 ARG 109 OK 41 58 75 94 4.3-7.1 6911/10660=73...(12) HD22 ASN 139 - HB2 ARG 109 poor 17 57 30 - 5.1-7.9 H ASN 139 - HB2 ARG 109 far 0 31 0 - 6.4-9.4 HD22 ASN 139 - HB VAL 82 far 0 100 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (7.63, -1.12, 18.38 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.7-3.8 6895=100, 6896/2.1=85...(26) H LYS 93 - QG1 VAL 82 far 0 97 0 - 7.0-8.5 H LEU 97 - QG1 VAL 82 far 0 83 0 - 7.2-11.6 Violated in 20 structures by 0.14 A. Peak 2486 from cnoeabs.peaks (2.98, -1.12, 18.38 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.2-2.6 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2487 from cnoeabs.peaks (1.37, -1.12, 18.38 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG1 VAL 82 poor 20 98 25 80 4.2-6.5 10660/9989=25, 2482=19...(22) HD3 LYS 76 - QG1 VAL 82 far 7 71 10 - 4.2-5.7 HG2 LYS 86 - QG1 VAL 82 far 0 85 0 - 5.4-6.6 HB2 LEU 69 - QG1 VAL 82 far 0 96 0 - 6.6-8.7 HG LEU 132 - QG1 VAL 82 far 0 99 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (-1.12, -1.12, 18.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG1 VAL 82 OK 100 100 - 100 Peak 2489 from cnoeabs.peaks (0.42, -1.12, 18.38 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG1 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 73 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (7.90, -1.12, 18.38 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + QG1 VAL 82 OK 100 100 100 100 2.7-3.8 6907=100, 6906/2.1=83...(26) HD22 ASN 139 - QG1 VAL 82 far 0 100 0 - 6.9-10.6 H ASN 139 - QG1 VAL 82 far 0 65 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (7.63, 0.42, 24.59 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.6-2.6 6896=100, 6895/2.1=56...(39) H LYS 93 - QG2 VAL 82 far 0 97 0 - 7.1-9.1 H LEU 97 - QG2 VAL 82 far 0 83 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (2.98, 0.42, 24.59 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.6 3.2=87, 2.9/6896=53...(26) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (1.37, 0.42, 24.59 ppm; 2.97 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 76 + QG2 VAL 82 OK 68 71 100 96 1.8-4.0 1.8/8664=29...(26) HB2 ARG 109 - QG2 VAL 82 far 0 98 0 - 6.2-8.9 HB2 LEU 69 - QG2 VAL 82 far 0 96 0 - 7.3-8.7 HG2 LYS 86 - QG2 VAL 82 far 0 85 0 - 7.3-8.5 HG LEU 132 - QG2 VAL 82 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (-1.12, 0.42, 24.59 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (0.42, 0.42, 24.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 82 + QG2 VAL 82 OK 100 100 - 100 Peak 2496 from cnoeabs.peaks (7.90, 0.42, 24.59 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + QG2 VAL 82 OK 100 100 100 100 3.5-4.1 6908=100, 6906/2.1=85...(33) HD22 ASN 139 - QG2 VAL 82 far 0 100 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (7.90, 3.67, 64.81 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.7-2.9 2.9=100 HD22 ASN 139 + HA ILE 83 OK 22 100 25 86 4.8-9.4 ~8835=29, ~9733=28...(11) H ASN 139 - HA ILE 83 far 0 65 0 - 6.8-10.7 Violated in 0 structures by 0.00 A. Peak 2498 from cnoeabs.peaks (3.67, 3.67, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HA ILE 83 OK 100 100 - 100 Peak 2499 from cnoeabs.peaks (1.75, 3.67, 64.81 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 83 + HA ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 81 - HA ILE 83 far 0 68 0 - 7.1-8.6 HB2 GLU 81 - HA ILE 83 far 0 93 0 - 7.2-8.3 HB3 ARG 144 - HA ILE 83 far 0 76 0 - 7.3-21.3 HG3 ARG 140 - HA ILE 83 far 0 95 0 - 7.7-12.4 HG LEU 95 - HA ILE 83 far 0 99 0 - 9.0-15.5 HG3 ARG 89 - HA ILE 83 far 0 63 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (0.85, 3.67, 64.81 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 83 + HA ILE 83 OK 100 100 100 100 2.3-2.6 2515=100, 2541/2539=47...(34) QG2 ILE 136 - HA ILE 83 far 0 65 0 - 5.3-9.2 QD1 LEU 64 - HA ILE 83 far 0 100 0 - 8.0-12.6 QD1 LEU 97 - HA ILE 83 far 0 71 0 - 9.0-12.4 QD2 LEU 97 - HA ILE 83 far 0 98 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (1.30, 3.67, 64.81 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + HA ILE 83 OK 100 100 100 100 3.3-3.7 3.8=97, 2.1/2539=76...(28) HG LEU 87 - HA ILE 83 far 0 100 0 - 5.7-9.0 HG LEU 79 - HA ILE 83 far 0 100 0 - 5.8-9.7 HG2 LYS 85 - HA ILE 83 far 0 90 0 - 5.9-7.4 QB ALA 104 - HA ILE 83 far 0 73 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (1.91, 3.67, 64.81 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 83 + HA ILE 83 OK 100 100 100 100 2.1-2.5 3.8=100 HB2 LYS 86 + HA ILE 83 OK 21 100 25 84 5.1-6.1 3.0/10011=49...(12) HB ILE 136 - HA ILE 83 far 0 100 0 - 7.0-10.6 HB3 LEU 132 - HA ILE 83 far 0 97 0 - 8.5-11.0 HB2 ARG 89 - HA ILE 83 far 0 85 0 - 9.1-11.4 HB3 ARG 89 - HA ILE 83 far 0 93 0 - 9.3-12.1 HB2 ARG 140 - HA ILE 83 far 0 95 0 - 9.8-14.4 HB3 LEU 69 - HA ILE 83 far 0 98 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (0.67, 3.67, 64.81 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 2.5-3.6 2539=100, 2541/2515=75...(27) Violated in 0 structures by 0.00 A. Peak 2504 from cnoeabs.peaks (8.89, 3.67, 64.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HA ILE 83 OK 100 100 100 100 3.5-3.5 3.6=100 H MET 113 - HA ILE 83 far 0 76 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (3.13, 1.75, 38.66 ppm; 4.31 A): 2 out of 7 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.5-3.3 2412=100, 8742/3.2=73...(25) HD2 ARG 109 + HB ILE 83 OK 47 78 60 100 4.0-7.4 ~10030=43, ~10009=42...(22) HA LEU 79 - HB ILE 83 poor 19 97 20 - 5.0-6.7 HD3 ARG 145 - HB ILE 83 far 4 87 5 - 5.7-23.7 HD2 ARG 145 - HB ILE 83 far 0 85 0 - 6.2-23.1 HA ALA 105 - HB ILE 83 far 0 68 0 - 8.7-10.7 HB3 PHE 106 - HB ILE 83 far 0 96 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (7.90, 1.75, 38.66 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 83 + HB ILE 83 OK 100 100 100 100 2.3-2.6 6910=100, 6911/2.1=79...(43) HD22 ASN 139 + HB ILE 83 OK 47 100 50 95 3.2-8.8 ~9733=42, ~8835=40...(15) H ASN 139 - HB ILE 83 far 0 65 0 - 6.0-10.1 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (3.67, 1.75, 38.66 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (1.75, 1.75, 38.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HB ILE 83 OK 100 100 - 100 Peak 2509 from cnoeabs.peaks (0.85, 1.75, 38.66 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 136 - HB ILE 83 far 0 65 0 - 5.2-8.3 QD1 LEU 64 - HB ILE 83 far 0 100 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.30, 1.75, 38.66 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 79 + HB ILE 83 OK 49 100 50 99 4.2-7.6 2.1/8736=53, 2542/3.2=35...(27) HG2 LYS 85 - HB ILE 83 far 0 90 0 - 6.1-8.4 HG LEU 87 - HB ILE 83 far 0 100 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.91, 1.75, 38.66 ppm; 4.30 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 136 - HB ILE 83 far 5 100 5 - 5.7-9.0 HB3 LEU 132 - HB ILE 83 far 0 97 0 - 5.9-8.1 HB2 LYS 86 - HB ILE 83 far 0 100 0 - 7.9-8.8 HB2 PRO 118 - HB ILE 83 far 0 99 0 - 8.8-15.3 HB2 ARG 140 - HB ILE 83 far 0 95 0 - 9.1-13.3 HB3 ARG 140 - HB ILE 83 far 0 78 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2512 from cnoeabs.peaks (0.67, 1.75, 38.66 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.6 3.2=100 HB3 LEU 116 - HB ILE 83 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (8.89, 1.75, 38.66 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HB ILE 83 OK 100 100 100 100 2.5-3.0 6924=100, 6925/2.1=83...(26) H MET 113 - HB ILE 83 far 0 76 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (7.90, 0.85, 16.44 ppm; 3.40 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.7-3.8 6911=98, 6910/2.1=68...(34) HD22 ASN 139 + QG2 ILE 83 OK 87 100 90 97 1.7-5.8 1.7/9733=52, 3.5/9729=35...(20) H ASN 139 + QG2 ILE 83 OK 33 65 65 79 3.6-6.8 4.0/9729=32, 5.8/8835=18...(13) Violated in 2 structures by 0.03 A. Peak 2515 from cnoeabs.peaks (3.67, 0.85, 16.44 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.6 2500=100, 2539/2541=48...(34) Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (1.75, 0.85, 16.44 ppm; 2.99 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 140 - QG2 ILE 83 far 5 95 5 - 4.5-8.2 HB3 ARG 144 - QG2 ILE 83 far 0 76 0 - 5.1-15.8 HB3 GLU 81 - QG2 ILE 83 far 0 68 0 - 7.1-8.1 HB2 GLU 81 - QG2 ILE 83 far 0 93 0 - 7.1-7.8 HG LEU 95 - QG2 ILE 83 far 0 99 0 - 9.3-15.0 HG3 ARG 89 - QG2 ILE 83 far 0 63 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2517 from cnoeabs.peaks (0.85, 0.85, 16.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 83 + QG2 ILE 83 OK 100 100 - 100 Peak 2518 from cnoeabs.peaks (1.30, 0.85, 16.44 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.0-3.2 3.2=97, 2.1/2541=77...(34) HG LEU 79 - QG2 ILE 83 far 0 100 0 - 4.9-7.9 HG2 LYS 85 - QG2 ILE 83 far 0 90 0 - 5.9-7.4 HG LEU 87 - QG2 ILE 83 far 0 100 0 - 6.9-9.6 QB ALA 104 - QG2 ILE 83 far 0 73 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.91, 0.85, 16.44 ppm; 3.41 A): 2 out of 11 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.7 3.2=100 HB ILE 136 + QG2 ILE 83 OK 69 100 70 99 3.6-6.7 3.0/10658=44...(43) HB2 LYS 86 - QG2 ILE 83 far 0 100 0 - 5.7-6.7 HB2 ARG 140 - QG2 ILE 83 far 0 95 0 - 5.9-9.8 HB3 LEU 132 - QG2 ILE 83 far 0 97 0 - 5.9-7.9 HB3 ARG 140 - QG2 ILE 83 far 0 78 0 - 6.4-10.7 HB3 ARG 141 - QG2 ILE 83 far 0 68 0 - 7.4-10.7 HB2 PRO 118 - QG2 ILE 83 far 0 99 0 - 8.5-13.9 HB3 LEU 69 - QG2 ILE 83 far 0 98 0 - 9.3-11.7 HB2 ARG 89 - QG2 ILE 83 far 0 85 0 - 9.8-12.0 HB3 GLN 111 - QG2 ILE 83 far 0 90 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (0.67, 0.85, 16.44 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + QG2 ILE 83 OK 100 100 100 100 1.9-3.3 2541=100, 2.1/2518=46...(29) HB3 LEU 116 - QG2 ILE 83 far 0 100 0 - 9.1-13.1 Violated in 19 structures by 0.48 A. Peak 2521 from cnoeabs.peaks (8.89, 0.85, 16.44 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.0-3.7 6925=100, 6924/2.1=74...(23) H MET 113 - QG2 ILE 83 far 0 76 0 - 6.1-8.0 Violated in 3 structures by 0.02 A. Peak 2523 from cnoeabs.peaks (3.67, 1.30, 27.66 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HG12 ILE 83 OK 100 100 100 100 3.3-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (1.75, 1.30, 27.66 ppm; 4.68 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 ARG 140 - HG12 ILE 83 far 0 95 0 - 6.2-9.4 HB2 GLU 81 - HG12 ILE 83 far 0 93 0 - 6.5-9.1 HB3 GLU 81 - HG12 ILE 83 far 0 68 0 - 7.4-9.5 HB3 ARG 144 - HG12 ILE 83 far 0 76 0 - 8.0-18.5 HG LEU 95 - HG12 ILE 83 far 0 99 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (0.85, 1.30, 27.66 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 ILE 136 + HG12 ILE 83 OK 52 65 80 100 3.3-6.5 2.3/11137=53, ~10003=47...(43) QD1 LEU 64 - HG12 ILE 83 far 0 100 0 - 7.9-11.8 QD1 LEU 97 - HG12 ILE 83 far 0 71 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (1.30, 1.30, 27.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 83 + HG12 ILE 83 OK 100 100 - 100 Peak 2527 from cnoeabs.peaks (1.91, 1.30, 27.66 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * HG13 ILE 83 + HG12 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 136 + HG12 ILE 83 OK 55 100 55 100 4.1-7.4 2.9/11137=49...(39) HB3 LEU 132 - HG12 ILE 83 far 10 97 10 - 5.3-8.5 HB2 LYS 86 - HG12 ILE 83 far 0 100 0 - 8.3-9.5 HB2 PRO 118 - HG12 ILE 83 far 0 99 0 - 8.5-14.6 HB3 LEU 69 - HG12 ILE 83 far 0 98 0 - 8.7-11.8 HB2 ARG 140 - HG12 ILE 83 far 0 95 0 - 8.8-11.6 HB3 ARG 140 - HG12 ILE 83 far 0 78 0 - 8.9-12.3 HB3 GLN 111 - HG12 ILE 83 far 0 90 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (0.67, 1.30, 27.66 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 116 - HG12 ILE 83 far 0 100 0 - 8.0-13.1 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (7.90, 1.91, 27.66 ppm; 6.19 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.9-3.6 4.4=100 HD22 ASN 139 + HG13 ILE 83 OK 90 100 90 100 5.1-8.0 ~8835=76, ~9733=70...(16) H ASN 139 + HG13 ILE 83 OK 28 65 50 85 6.6-9.5 ~10015=47, ~10363=30...(10) Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (3.67, 1.91, 27.66 ppm; 6.80 A): 3 out of 11 assignments used, quality = 1.00: * HA ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.5 3.8=100 HD3 PRO 12 + HG3 PRO 12 OK 57 57 100 100 2.3-3.0 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 51 51 100 100 2.3-3.0 2.3=100 HA THR 92 - HG3 PRO 12 poor 17 67 25 - 6.6-21.1 HA THR 92 - HG2 PRO 12 far 9 60 15 - 7.2-19.3 HA THR 92 - HB3 GLN 111 far 8 50 15 - 6.7-10.8 HA2 GLY 94 - HG3 PRO 12 far 4 39 10 - 7.5-25.1 HD3 PRO 12 - HB3 GLN 111 far 2 42 5 - 6.5-21.0 HA2 GLY 94 - HG2 PRO 12 far 2 35 5 - 6.7-23.4 HA2 GLY 94 - HB3 GLN 111 far 0 28 0 - 8.4-16.6 HA THR 92 - HG13 ILE 83 far 0 93 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (1.75, 1.91, 27.66 ppm; 4.57 A): 3 out of 27 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 74 74 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 67 67 100 100 2.3-3.0 2.3=100 HB3 MET 59 - HG3 PRO 12 poor 17 47 35 - 4.7-14.2 HG LEU 66 - HB3 GLN 111 poor 10 28 35 - 4.3-8.0 HB3 MET 59 - HG2 PRO 12 far 6 42 15 - 5.0-12.5 HG LEU 95 - HG2 PRO 12 far 3 68 5 - 6.0-20.9 HB3 ARG 55 - HG2 PRO 12 far 2 47 5 - 5.8-19.3 HB3 ARG 55 - HB3 GLN 111 far 2 39 5 - 5.9-11.5 HB3 MET 59 - HB3 GLN 111 far 2 35 5 - 5.4-9.6 HG LEU 95 - HG3 PRO 12 far 0 75 0 - 6.3-21.7 HG LEU 95 - HB3 GLN 111 far 0 57 0 - 6.5-12.3 HB3 ARG 55 - HG3 PRO 12 far 0 53 0 - 6.6-20.1 HG3 ARG 140 - HG13 ILE 83 far 0 95 0 - 6.8-10.8 HB3 ARG 35 - HG3 PRO 12 far 0 65 0 - 7.6-27.3 HB2 GLU 81 - HG13 ILE 83 far 0 93 0 - 7.6-8.9 HB3 GLU 81 - HG13 ILE 83 far 0 68 0 - 7.6-9.4 HG LEU 95 - HG13 ILE 83 far 0 99 0 - 8.2-15.3 HB3 ARG 144 - HG13 ILE 83 far 0 76 0 - 8.3-19.8 HB2 PRO 12 - HB3 GLN 111 far 0 57 0 - 8.3-20.7 HB3 ARG 35 - HG2 PRO 12 far 0 58 0 - 8.4-26.1 HG LEU 66 - HG3 PRO 12 far 0 39 0 - 8.5-21.2 HG LEU 66 - HG2 PRO 12 far 0 35 0 - 9.0-22.9 HB3 ARG 35 - HB3 GLN 111 far 0 49 0 - 9.7-16.5 HG LEU 39 - HG3 PRO 12 far 0 57 0 - 9.7-26.5 HG LEU 39 - HB3 GLN 111 far 0 42 0 - 9.8-13.1 HG3 ARG 89 - HG3 PRO 12 far 0 41 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (0.85, 1.91, 27.66 ppm; 4.18 A): 4 out of 23 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.3-2.7 3.2=100 QD1 LEU 64 + HB3 GLN 111 OK 49 58 85 99 2.6-6.1 ~8373=41, ~8373=39...(23) QG2 ILE 56 + HB3 GLN 111 OK 39 54 100 73 3.5-5.6 11023/1.8=28...(16) QG2 ILE 136 + HG13 ILE 83 OK 39 65 60 100 3.9-7.8 ~10003=50, ~10023=49...(38) QD2 LEU 97 - HG3 PRO 12 poor 18 73 25 - 3.9-14.4 QD2 LEU 97 - HG2 PRO 12 poor 16 65 25 - 4.5-12.9 QD1 LEU 97 - HG3 PRO 12 poor 14 47 30 - 4.5-16.3 QG2 ILE 56 - HG3 PRO 12 far 7 72 10 - 4.8-14.3 QG2 ILE 101 - HG3 PRO 12 far 6 43 15 - 1.9-16.3 QD1 LEU 97 - HG2 PRO 12 far 4 42 10 - 4.5-14.8 QG2 ILE 101 - HG2 PRO 12 far 4 38 10 - 3.5-15.4 QG2 ILE 56 - HG2 PRO 12 far 3 64 5 - 5.2-14.7 QD1 LEU 97 - HB3 GLN 111 far 2 35 5 - 5.6-11.9 QD1 LEU 64 - HG3 PRO 12 far 0 76 0 - 5.9-15.5 QD2 LEU 97 - HB3 GLN 111 far 0 55 0 - 6.0-12.5 QD1 LEU 64 - HG2 PRO 12 far 0 69 0 - 6.8-14.4 QD1 LEU 64 - HG13 ILE 83 far 0 100 0 - 7.1-11.3 QG2 ILE 101 - HB3 GLN 111 far 0 31 0 - 7.5-11.3 QG2 ILE 136 - HB3 GLN 111 far 0 31 0 - 7.9-9.8 QD1 LEU 97 - HG13 ILE 83 far 0 71 0 - 8.5-12.7 HB3 LEU 42 - HB3 GLN 111 far 0 51 0 - 8.9-13.7 QD2 LEU 97 - HG13 ILE 83 far 0 98 0 - 9.5-13.5 QG2 ILE 83 - HB3 GLN 111 far 0 59 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (1.30, 1.91, 27.66 ppm; 4.64 A): 2 out of 19 assignments used, quality = 1.00: * HG12 ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 + HG13 ILE 83 OK 45 100 45 100 4.2-8.2 2542/2.1=45, ~8736=42...(31) HG12 ILE 58 - HG2 PRO 12 poor 10 51 20 - 3.6-14.2 HG13 ILE 58 - HG3 PRO 12 far 10 65 15 - 4.6-14.7 HG13 ILE 58 - HG2 PRO 12 far 9 58 15 - 4.2-13.2 HG12 ILE 58 - HG3 PRO 12 far 9 57 15 - 3.9-15.5 HG3 LYS 24 - HG3 PRO 12 far 8 77 10 - 3.4-27.1 HG3 LYS 24 - HG2 PRO 12 far 7 69 10 - 4.2-25.4 QB ALA 104 - HG3 PRO 12 far 2 49 5 - 5.7-15.8 HG12 ILE 58 - HB3 GLN 111 far 2 42 5 - 5.8-11.3 HG3 LYS 24 - HB3 GLN 111 far 0 59 0 - 6.5-17.5 QB ALA 104 - HG2 PRO 12 far 0 44 0 - 6.6-15.1 HG LEU 87 - HG13 ILE 83 far 0 100 0 - 7.3-10.3 HG13 ILE 58 - HB3 GLN 111 far 0 49 0 - 7.5-12.6 HG2 LYS 85 - HG13 ILE 83 far 0 90 0 - 7.5-9.1 QB ALA 104 - HB3 GLN 111 far 0 36 0 - 7.7-9.7 QB ALA 104 - HG13 ILE 83 far 0 73 0 - 8.6-10.8 HG LEU 79 - HB3 GLN 111 far 0 58 0 - 9.5-13.6 HG12 ILE 83 - HB3 GLN 111 far 0 59 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (1.91, 1.91, 27.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + HG13 ILE 83 OK 100 100 - 100 HG3 PRO 12 + HG3 PRO 12 OK 73 73 - 100 HG2 PRO 12 + HG2 PRO 12 OK 62 62 - 100 HB3 GLN 111 + HB3 GLN 111 OK 48 48 - 100 Peak 2536 from cnoeabs.peaks (0.67, 1.91, 27.66 ppm; 4.12 A): 1 out of 10 assignments used, quality = 1.00: * QD1 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HB3 GLN 111 poor 15 57 60 45 4.6-6.6 2.1/9890=28, 4.0/1881=9...(7) QD2 LEU 39 - HB3 GLN 111 far 0 57 0 - 6.4-11.4 HB3 LEU 116 - HB3 GLN 111 far 0 58 0 - 6.7-10.3 QD2 LEU 39 - HG3 PRO 12 far 0 74 0 - 7.9-21.5 QD2 LEU 66 - HG3 PRO 12 far 0 75 0 - 7.9-19.4 QD1 ILE 83 - HB3 GLN 111 far 0 59 0 - 8.0-9.8 QD2 LEU 66 - HG2 PRO 12 far 0 68 0 - 8.8-20.8 HB3 LEU 116 - HG13 ILE 83 far 0 100 0 - 8.9-13.3 QD2 LEU 39 - HG2 PRO 12 far 0 67 0 - 9.3-21.3 Violated in 0 structures by 0.00 A. Peak 2537 from cnoeabs.peaks (8.89, 1.91, 27.66 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H ASN 84 + HG13 ILE 83 OK 100 100 100 100 4.7-5.1 6927=100, 3.2/6913=100...(25) H MET 113 + HG13 ILE 83 OK 61 76 100 81 5.6-7.7 2545/2.1=35...(11) H MET 113 + HB3 GLN 111 OK 37 38 100 99 5.3-6.8 ~3613=79, 7370/4.6=73...(8) Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (7.90, 0.67, 15.13 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + QD1 ILE 83 OK 100 100 100 100 1.6-3.8 6914=100, 6913/2.1=70...(36) HD22 ASN 139 - QD1 ILE 83 far 5 100 5 - 3.8-8.0 H ASN 139 - QD1 ILE 83 far 0 65 0 - 5.4-9.3 Violated in 1 structures by 0.01 A. Peak 2539 from cnoeabs.peaks (3.67, 0.67, 15.13 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.5-3.6 2503=98, 2515/2541=72...(27) HA THR 92 - QD1 ILE 83 far 0 93 0 - 7.7-11.0 HA2 GLY 94 - QD1 ILE 83 far 0 60 0 - 9.7-14.0 Violated in 1 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (1.75, 0.67, 15.13 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.6 3.2=100 HB2 GLU 81 - QD1 ILE 83 far 0 93 0 - 5.0-7.3 HG3 ARG 140 - QD1 ILE 83 far 0 95 0 - 5.0-9.7 HB3 GLU 81 - QD1 ILE 83 far 0 68 0 - 5.1-7.8 HG LEU 95 - QD1 ILE 83 far 0 99 0 - 6.3-12.0 HB3 ARG 144 - QD1 ILE 83 far 0 76 0 - 7.1-16.8 HG LEU 66 - QD1 ILE 83 far 0 60 0 - 9.1-12.2 HG3 ARG 89 - QD1 ILE 83 far 0 63 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (0.85, 0.67, 15.13 ppm; 2.60 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 83 + QD1 ILE 83 OK 100 100 100 100 1.9-3.3 2520=94, 2518/2.1=43...(29) QG2 ILE 136 - QD1 ILE 83 far 3 65 5 - 3.5-6.5 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 5.9-9.3 QD1 LEU 97 - QD1 ILE 83 far 0 71 0 - 7.1-10.5 QD2 LEU 97 - QD1 ILE 83 far 0 98 0 - 8.3-11.8 QG2 ILE 101 - QD1 ILE 83 far 0 65 0 - 9.5-13.0 QG2 ILE 56 - QD1 ILE 83 far 0 97 0 - 9.6-11.8 Violated in 19 structures by 0.55 A. Peak 2542 from cnoeabs.peaks (1.30, 0.67, 15.13 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 79 + QD1 ILE 83 OK 83 100 95 88 1.7-5.2 3.0/10022=19, ~8736=13...(30) HG LEU 87 - QD1 ILE 83 far 0 100 0 - 5.7-9.3 HG2 LYS 85 - QD1 ILE 83 far 0 90 0 - 5.9-8.0 QB ALA 104 - QD1 ILE 83 far 0 73 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 2543 from cnoeabs.peaks (1.91, 0.67, 15.13 ppm; 3.25 A): 1 out of 13 assignments used, quality = 1.00: * HG13 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 132 - QD1 ILE 83 far 15 97 15 - 4.4-6.3 HB ILE 136 - QD1 ILE 83 far 5 100 5 - 4.0-7.7 HB2 PRO 118 - QD1 ILE 83 far 0 99 0 - 6.1-12.1 HB3 LEU 69 - QD1 ILE 83 far 0 98 0 - 6.4-9.1 HB2 ARG 140 - QD1 ILE 83 far 0 95 0 - 6.7-11.5 HB2 LYS 86 - QD1 ILE 83 far 0 100 0 - 6.9-8.0 HB3 ARG 140 - QD1 ILE 83 far 0 78 0 - 7.1-12.0 HB3 GLN 111 - QD1 ILE 83 far 0 90 0 - 8.0-9.8 QE MET 68 - QD1 ILE 83 far 0 99 0 - 8.9-10.6 HB2 ARG 89 - QD1 ILE 83 far 0 85 0 - 9.0-11.6 HB3 ARG 141 - QD1 ILE 83 far 0 68 0 - 9.2-13.4 HB3 ARG 89 - QD1 ILE 83 far 0 93 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2544 from cnoeabs.peaks (0.67, 0.67, 15.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QD1 ILE 83 OK 100 100 - 100 Peak 2545 from cnoeabs.peaks (8.89, 0.67, 15.13 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 84 + QD1 ILE 83 OK 100 100 100 100 3.6-4.7 6928=100, 6925/2541=85...(24) H MET 113 + QD1 ILE 83 OK 55 76 90 80 4.2-6.1 4.9/10779=32...(11) Violated in 0 structures by 0.00 A. Peak 2546 from cnoeabs.peaks (8.89, 4.43, 55.60 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HA ASN 84 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2547 from cnoeabs.peaks (4.43, 4.43, 55.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HA ASN 84 OK 100 100 - 100 Peak 2548 from cnoeabs.peaks (2.71, 4.43, 55.60 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HA ASN 84 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 83 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 2549 from cnoeabs.peaks (2.78, 4.43, 55.60 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 84 + HA ASN 84 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASN 139 - HA ASN 84 far 4 76 5 - 4.7-12.9 HE3 LYS 76 - HA ASN 84 far 0 85 0 - 7.6-12.0 HE2 LYS 76 - HA ASN 84 far 0 76 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (6.64, 4.43, 55.60 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HA ASN 84 OK 100 100 100 100 3.3-4.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (7.43, 4.43, 55.60 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HA ASN 84 OK 100 100 100 100 1.8-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (8.56, 4.43, 55.60 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HA ASN 84 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2553 from cnoeabs.peaks (4.02, 2.71, 37.92 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + HB2 ASN 84 OK 100 100 100 100 2.4-4.0 2439=100, 2561/1.8=90...(12) HB3 SER 138 - HB2 ASN 84 far 0 73 0 - 6.8-12.1 HB2 SER 138 - HB2 ASN 84 far 0 73 0 - 7.2-13.2 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (8.89, 2.71, 37.92 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.1-3.3 6930=100, 6931/1.8=90...(12) Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (4.43, 2.71, 37.92 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2556 from cnoeabs.peaks (2.71, 2.71, 37.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HB2 ASN 84 OK 100 100 - 100 Peak 2557 from cnoeabs.peaks (2.78, 2.71, 37.92 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 84 + HB2 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 76 - HB2 ASN 84 far 0 85 0 - 6.0-11.5 HE2 LYS 76 - HB2 ASN 84 far 0 76 0 - 7.3-12.2 HB3 ASN 139 - HB2 ASN 84 far 0 76 0 - 7.3-15.4 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (6.64, 2.71, 37.92 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HB2 ASN 84 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (7.43, 2.71, 37.92 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (8.56, 2.71, 37.92 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HB2 ASN 84 OK 100 100 100 100 3.0-3.6 4.7=89, 3.1/6930=83...(15) Violated in 0 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (4.02, 2.78, 37.92 ppm; 4.61 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 2.5-5.1 2439/1.8=92...(11) HA LYS 123 - HB3 TYR 119 poor 20 99 20 - 5.5-8.0 HA GLU 122 - HB3 TYR 119 far 11 74 15 - 5.7-8.0 HA MET 113 - HB3 TYR 119 far 7 74 10 - 5.6-8.4 HB2 SER 138 - HB3 ASN 84 far 4 73 5 - 6.1-12.7 HB3 SER 138 - HB3 ASN 84 far 0 73 0 - 6.1-11.4 HA LYS 114 - HB3 TYR 119 far 0 74 0 - 8.1-11.1 HA GLU 37 - HB3 TYR 119 far 0 99 0 - 9.1-14.7 Violated in 5 structures by 0.05 A. Peak 2562 from cnoeabs.peaks (8.89, 2.78, 37.92 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.1-3.6 4.0=100 H MET 113 - HB3 TYR 119 far 0 74 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (4.43, 2.78, 37.92 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 41 - HB3 TYR 119 far 0 66 0 - 7.7-10.9 HA ASP 40 - HB3 TYR 119 far 0 97 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (2.71, 2.78, 37.92 ppm; 3.21 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ASN 84 + HB3 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB3 TYR 119 far 10 99 10 - 4.1-10.1 HB2 PHE 38 - HB3 TYR 119 far 9 93 10 - 4.0-13.1 HB3 GLU 120 - HB3 TYR 119 lone 5 96 30 18 3.9-6.9 4.6/2568=8, ~2820=6...(4) HB3 TYR 70 - HB3 TYR 119 far 0 93 0 - 5.0-9.2 HB3 TYR 115 - HB3 TYR 119 far 0 69 0 - 6.3-10.0 HB3 CYS 121 - HB3 TYR 119 far 0 98 0 - 6.5-8.9 HB2 PHE 43 - HB3 TYR 119 far 0 58 0 - 8.4-11.1 HB2 ASP 137 - HB3 ASN 84 far 0 83 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (2.78, 2.78, 37.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB3 ASN 84 OK 100 100 - 100 HB3 TYR 119 + HB3 TYR 119 OK 99 99 - 100 Peak 2566 from cnoeabs.peaks (6.64, 2.78, 37.92 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HB3 ASN 84 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2567 from cnoeabs.peaks (7.43, 2.78, 37.92 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.3-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (8.56, 2.78, 37.92 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 85 + HB3 ASN 84 OK 100 100 100 100 3.4-4.4 4.7=100 H CYS 121 + HB3 TYR 119 OK 76 85 100 89 4.8-6.1 7493/4.4=50, ~7505=38...(9) H MET 46 - HB3 TYR 119 poor 15 74 20 - 4.6-8.9 H ASP 40 - HB3 TYR 119 far 0 94 0 - 8.4-12.1 H LEU 72 - HB3 TYR 119 far 0 98 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (8.56, 4.22, 55.53 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (4.22, 4.22, 55.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HA LYS 85 OK 100 100 - 100 Peak 2571 from cnoeabs.peaks (1.70, 4.22, 55.53 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.2-2.4 2.9=100 HD2 LYS 86 - HA LYS 85 poor 20 100 20 - 4.8-5.4 HB3 GLU 81 - HA LYS 85 far 0 65 0 - 6.1-8.5 HG3 ARG 89 - HA LYS 85 far 0 71 0 - 9.3-12.9 HB3 ARG 109 - HA LYS 85 far 0 78 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (1.86, 4.22, 55.53 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 100 0 - 7.5-11.4 HB2 ARG 144 - HA LYS 85 far 0 97 0 - 7.5-28.2 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (1.32, 4.22, 55.53 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.6-4.1 2605=91, 1.8/2574=60...(40) HG LEU 87 - HA LYS 85 far 8 83 10 - 4.4-7.7 HD3 LYS 76 - HA LYS 85 far 0 73 0 - 8.1-11.3 HG12 ILE 83 - HA LYS 85 far 0 90 0 - 8.8-9.8 Violated in 10 structures by 0.33 A. Peak 2574 from cnoeabs.peaks (1.52, 4.22, 55.53 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.1-3.9 2616=98, 1.8/2573=81...(45) QB ALA 135 - HA LYS 85 far 0 100 0 - 6.7-8.7 HG3 LYS 76 - HA LYS 85 far 0 99 0 - 8.3-10.5 HD2 LYS 76 - HA LYS 85 far 0 97 0 - 8.3-10.7 Violated in 12 structures by 0.16 A. Peak 2575 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 85 + HA LYS 85 OK 99 99 100 100 3.4-5.3 3.0/2573=70, 3.0/2616=63...(43) * HD2 LYS 85 + HA LYS 85 OK 90 100 90 100 4.2-5.4 3.0/2573=70, 3.0/2616=63...(44) HG3 ARG 145 - HA LYS 85 far 0 100 0 - 5.9-26.7 HG2 ARG 145 - HA LYS 85 far 0 100 0 - 6.8-27.0 HG3 ARG 109 - HA LYS 85 far 0 96 0 - 8.6-12.8 HG2 ARG 109 - HA LYS 85 far 0 100 0 - 8.8-12.7 Violated in 17 structures by 0.36 A. Peak 2576 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.99: * HD3 LYS 85 + HA LYS 85 OK 95 100 95 100 3.4-5.3 3.0/2573=69, 3.0/2616=62...(43) HD2 LYS 85 + HA LYS 85 OK 89 99 90 100 4.2-5.4 3.0/2573=69, 3.0/2616=62...(44) HG3 ARG 145 - HA LYS 85 far 0 99 0 - 5.9-26.7 HG2 ARG 145 - HA LYS 85 far 0 99 0 - 6.8-27.0 HG3 ARG 109 - HA LYS 85 far 0 100 0 - 8.6-12.8 HG2 ARG 109 - HA LYS 85 far 0 96 0 - 8.8-12.7 Violated in 17 structures by 0.40 A. Peak 2577 from cnoeabs.peaks (2.95, 4.22, 55.53 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-6.0 3.5/2573=91, 3.5/2574=87...(43) HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.1-5.2 3.5/2573=91, 3.5/2574=87...(43) Violated in 0 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (2.94, 4.22, 55.53 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.1-5.2 3.5/2573=91, 3.5/2574=87...(43) HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-6.0 3.5/2573=91, 3.5/2574=87...(43) Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (7.55, 4.22, 55.53 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HA LYS 85 OK 100 100 100 100 3.3-3.5 3.6=100 H TRP 88 - HA LYS 85 far 0 87 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (2.98, 1.70, 31.43 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + HB2 LYS 85 OK 100 100 100 100 4.3-5.3 6949/2581=75...(14) Violated in 1 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (8.56, 1.70, 31.43 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HB2 LYS 85 OK 100 100 100 100 3.5-3.8 3.9=95, 6960/1.8=80...(29) Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (4.22, 1.70, 31.43 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 2583 from cnoeabs.peaks (1.70, 1.70, 31.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 85 + HB2 LYS 85 OK 100 100 - 100 Peak 2584 from cnoeabs.peaks (1.86, 1.70, 31.43 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 LYS 85 far 0 100 0 - 5.8-9.4 HB2 ARG 144 - HB2 LYS 85 far 0 97 0 - 9.7-29.7 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (1.32, 1.70, 31.43 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.4-2.9 3.0=100 HG LEU 87 + HB2 LYS 85 OK 50 83 60 100 3.1-6.4 2.1/10038=44, ~8904=34...(46) HD3 LYS 76 - HB2 LYS 85 far 0 73 0 - 6.4-9.8 HG12 ILE 83 - HB2 LYS 85 far 0 90 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.52, 1.70, 31.43 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 76 - HB2 LYS 85 far 0 99 0 - 6.8-8.8 HD2 LYS 76 - HB2 LYS 85 far 0 97 0 - 7.0-9.3 QB ALA 135 - HB2 LYS 85 far 0 100 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2587 from cnoeabs.peaks (1.57, 1.70, 31.43 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.4-3.8 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.2-3.7 3.6=100 HG3 ARG 145 - HB2 LYS 85 far 0 100 0 - 8.2-27.9 HG2 ARG 145 - HB2 LYS 85 far 0 100 0 - 8.8-28.3 HG2 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.8-14.1 HG3 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (1.57, 1.70, 31.43 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-3.7 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.4-3.8 3.6=100 HG3 ARG 145 - HB2 LYS 85 far 0 99 0 - 8.2-27.9 HG2 ARG 145 - HB2 LYS 85 far 0 99 0 - 8.8-28.3 HG2 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.8-14.1 HG3 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (2.98, 1.86, 31.43 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 82 + HB3 LYS 85 OK 100 100 100 100 2.7-3.9 2580/1.8=100...(14) HA VAL 82 + HB3 LYS 76 OK 69 69 100 100 3.1-7.1 ~8655=90, ~8821=77...(36) HA VAL 71 - HB3 LYS 76 far 3 64 5 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (8.56, 1.86, 31.43 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-3.3 3.9=100 H MET 46 - HB3 LYS 48 poor 13 36 90 39 4.7-6.6 3.6/1020=28, ~8183=9...(5) H MET 46 - HB2 LYS 48 far 2 45 5 - 5.0-7.0 H LYS 85 - HB3 LYS 76 far 0 69 0 - 6.0-10.4 H LEU 72 - HB3 LYS 76 far 0 67 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (4.22, 1.86, 31.43 ppm; 3.59 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.7-3.0 2.9=100 HA PHE 45 + HB2 LYS 48 OK 63 68 100 94 3.1-4.9 1020=43, 1020/1.8=34...(11) HA PHE 45 + HB3 LYS 48 OK 51 55 100 94 2.8-4.3 1020=43, 1020/1.8=34...(12) HA LYS 85 - HB3 LYS 76 far 0 69 0 - 7.5-11.4 HA PHE 43 - HB3 LYS 48 far 0 31 0 - 7.6-10.1 HA PHE 43 - HB2 LYS 48 far 0 40 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (1.70, 1.86, 31.43 ppm; 3.09 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 48 + HB2 LYS 48 OK 38 38 100 100 2.3-4.0 3.6=63, 1179/2.9=17...(66) HD3 LYS 48 + HB3 LYS 48 OK 30 30 100 100 2.1-3.6 3.6=63, 1179/2.9=17...(71) HB3 GLU 81 - HB3 LYS 85 far 3 65 5 - 4.5-7.7 HB3 GLU 81 - HB3 LYS 76 far 2 38 5 - 4.3-8.9 HD2 LYS 86 - HB3 LYS 85 far 0 100 0 - 5.3-6.5 HB2 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.8-9.4 HB3 LEU 95 - HB3 LYS 76 far 0 69 0 - 6.9-16.4 HD2 LYS 93 - HB3 LYS 76 far 0 47 0 - 7.0-16.9 HG3 ARG 89 - HB3 LYS 85 far 0 71 0 - 8.6-11.8 HB3 ARG 109 - HB3 LYS 85 far 0 78 0 - 9.3-12.5 HD2 LYS 86 - HB3 LYS 76 far 0 69 0 - 9.3-12.1 HG3 ARG 89 - HB3 LYS 76 far 0 42 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (1.86, 1.86, 31.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HB3 LYS 85 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 68 68 - 100 HB2 LYS 48 + HB2 LYS 48 OK 67 67 - 100 HB3 LYS 48 + HB3 LYS 48 OK 49 49 - 100 Peak 2597 from cnoeabs.peaks (1.32, 1.86, 31.43 ppm; 3.57 A): 4 out of 13 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 87 + HB3 LYS 85 OK 74 83 90 100 1.6-6.3 2.1/8891=38, 2.1/8897=34...(35) HD3 LYS 76 + HB3 LYS 76 OK 43 43 100 100 3.5-4.2 3.5=100 HG LEU 87 + HB3 LYS 76 OK 40 50 80 99 2.6-6.6 2.1/8891=37, 2.1/8897=35...(32) HG2 LYS 85 - HB3 LYS 76 poor 14 69 20 - 3.7-10.6 HB3 ARG 49 - HB2 LYS 48 far 0 47 0 - 5.2-6.7 HB3 ARG 49 - HB3 LYS 48 far 0 37 0 - 5.2-6.7 HD3 LYS 76 - HB3 LYS 85 far 0 73 0 - 5.3-9.3 HG12 ILE 83 - HB3 LYS 85 far 0 90 0 - 8.0-9.9 HG12 ILE 83 - HB3 LYS 76 far 0 57 0 - 8.2-13.1 HG LEU 79 - HB3 LYS 85 far 0 95 0 - 9.2-13.3 HG LEU 79 - HB3 LYS 76 far 0 61 0 - 9.2-12.3 HG3 LYS 24 - HB3 LYS 76 far 0 55 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (1.52, 1.86, 31.43 ppm; 3.90 A): 4 out of 11 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 67 67 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 63 63 100 100 3.5-4.2 3.5=100 HG3 LYS 85 + HB3 LYS 76 OK 27 69 45 85 4.1-9.6 2618=27, 10049/8891=15...(22) HG3 LYS 76 - HB3 LYS 85 far 0 99 0 - 5.5-7.6 HD2 LYS 76 - HB3 LYS 85 far 0 97 0 - 5.6-8.4 QB ALA 135 - HB3 LYS 85 far 0 100 0 - 6.8-9.2 HG2 LYS 93 - HB3 LYS 76 far 0 67 0 - 7.8-15.2 QB ALA 135 - HB3 LYS 76 far 0 69 0 - 8.6-12.6 HB2 GLU 122 - HB3 LYS 48 far 0 51 0 - 9.5-12.6 HB2 GLU 122 - HB2 LYS 48 far 0 63 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (1.57, 1.86, 31.43 ppm; 3.92 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.6-4.2 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.3-3.9 3.6=100 HD2 LYS 85 + HB3 LYS 76 OK 29 69 55 76 2.4-8.7 3.0/2618=16, 2629=15...(22) HD3 LYS 85 + HB3 LYS 76 OK 27 66 55 75 2.4-9.2 3.0/2618=16, 2640=14...(20) HB2 LEU 126 - HB3 LYS 76 far 0 69 0 - 7.3-12.3 HB3 LEU 79 - HB3 LYS 76 far 0 55 0 - 8.0-11.5 HB2 LEU 79 - HB3 LYS 76 far 0 34 0 - 8.0-10.9 HG2 ARG 145 - HB3 LYS 85 far 0 100 0 - 8.2-27.4 HG3 ARG 145 - HB3 LYS 85 far 0 100 0 - 8.5-27.5 HG2 ARG 109 - HB3 LYS 85 far 0 100 0 - 8.5-13.0 HG3 ARG 109 - HB3 LYS 85 far 0 96 0 - 8.8-12.8 HG3 ARG 124 - HB3 LYS 76 far 0 64 0 - 9.9-14.3 HB2 LEU 79 - HB3 LYS 85 far 0 60 0 - 9.9-12.4 HB3 LEU 79 - HB3 LYS 85 far 0 89 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (1.57, 1.86, 31.43 ppm; 3.93 A): 6 out of 16 assignments used, quality = 1.00: * HD3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.3-3.9 3.6=100 HD2 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.6-4.2 3.6=100 HG3 LYS 48 + HB2 LYS 48 OK 38 38 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 30 30 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HB3 LYS 76 OK 28 69 55 75 2.4-9.2 3.0/2618=16, 2640=15...(20) HD2 LYS 85 + HB3 LYS 76 OK 27 66 55 76 2.4-8.7 3.0/2618=16, 2629=14...(22) HB2 LEU 126 - HB3 LYS 76 far 0 67 0 - 7.3-12.3 HB3 LEU 79 - HB3 LYS 76 far 0 42 0 - 8.0-11.5 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 8.0-10.9 HG2 ARG 145 - HB3 LYS 85 far 0 99 0 - 8.2-27.4 HG3 ARG 145 - HB3 LYS 85 far 0 99 0 - 8.5-27.5 HG2 ARG 109 - HB3 LYS 85 far 0 96 0 - 8.5-13.0 HG3 ARG 109 - HB3 LYS 85 far 0 100 0 - 8.8-12.8 HG3 ARG 124 - HB3 LYS 76 far 0 69 0 - 9.9-14.3 HB2 LEU 79 - HB3 LYS 85 far 0 81 0 - 9.9-12.4 HB3 LEU 79 - HB3 LYS 85 far 0 71 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 8 out of 13 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=100 HE2 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 3.1-5.3 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.3-4.4 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 52 69 80 93 3.7-9.2 3.5/2618=27, ~2257=20...(19) HE3 LYS 85 + HB3 LYS 76 OK 44 68 70 93 3.8-10.6 3.5/2618=27, ~2257=20...(19) HB2 TYR 115 - HB2 LYS 48 far 3 69 5 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 3 65 5 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 2 45 5 - 8.3-10.2 HE2 LYS 93 - HB3 LYS 76 far 0 69 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 56 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 8 out of 13 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 67 67 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 54 54 100 100 2.3-4.4 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 51 68 80 93 3.7-9.2 3.5/2618=27, ~2257=20...(19) HE3 LYS 85 + HB3 LYS 76 OK 45 69 70 93 3.8-10.6 3.5/2618=27, ~2257=20...(19) HE3 LYS 93 - HB3 LYS 76 far 3 68 5 - 8.3-16.9 HB2 TYR 115 - HB2 LYS 48 far 3 67 5 - 8.0-14.0 HA VAL 71 - HB3 LYS 76 far 2 36 5 - 8.3-10.2 HE2 LYS 93 - HB3 LYS 76 far 0 67 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 54 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (8.56, 1.32, 25.93 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-3.9 6961=100, 6962/1.8=80...(41) H CYS 121 - HG LEU 79 far 2 45 5 - 4.8-9.2 H LYS 85 - HG LEU 79 far 0 58 0 - 7.9-11.1 H LEU 72 - HG LEU 79 far 0 56 0 - 9.3-11.8 Violated in 1 structures by 0.02 A. Peak 2605 from cnoeabs.peaks (4.22, 1.32, 25.93 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.6-4.1 2573=100, 2574/1.8=63...(42) HA ALA 134 - HG LEU 79 far 0 50 0 - 9.6-11.2 Violated in 9 structures by 0.29 A. Peak 2606 from cnoeabs.peaks (1.70, 1.32, 25.93 ppm; 3.29 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 GLU 81 + HG2 LYS 85 OK 33 65 55 92 3.3-7.0 3.0/10042=29, ~10043=19...(32) HD2 LYS 86 - HG2 LYS 85 far 0 100 0 - 5.6-7.0 HB3 ARG 109 - HG LEU 79 far 0 39 0 - 6.7-11.0 HB3 GLU 81 - HG LEU 79 far 0 31 0 - 7.0-8.8 HD2 LYS 86 - HG LEU 79 far 0 58 0 - 8.6-12.9 HG3 ARG 89 - HG2 LYS 85 far 0 71 0 - 9.2-14.1 HB3 LEU 95 - HG LEU 79 far 0 58 0 - 9.4-17.9 HB3 ARG 109 - HG2 LYS 85 far 0 78 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (1.86, 1.32, 25.93 ppm; 3.36 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 15 100 15 - 3.7-10.6 HB3 LEU 126 - HG LEU 79 far 0 40 0 - 5.7-9.8 HG LEU 69 - HG LEU 79 far 0 58 0 - 6.6-10.5 HB3 LYS 85 - HG LEU 79 far 0 58 0 - 9.2-13.3 HB3 LYS 76 - HG LEU 79 far 0 58 0 - 9.2-12.3 HB3 LEU 126 - HG2 LYS 85 far 0 81 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (1.32, 1.32, 25.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 85 + HG2 LYS 85 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 51 51 - 100 Peak 2609 from cnoeabs.peaks (1.52, 1.32, 25.93 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HG3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 135 - HG LEU 79 far 0 58 0 - 4.2-7.2 HD2 LYS 76 - HG2 LYS 85 far 0 97 0 - 4.6-9.2 HG3 LYS 76 - HG2 LYS 85 far 0 99 0 - 4.7-9.7 QB ALA 135 - HG2 LYS 85 far 0 100 0 - 5.9-9.2 HD2 LYS 76 - HG LEU 79 far 0 53 0 - 7.2-13.1 HG3 LYS 85 - HG LEU 79 far 0 58 0 - 8.4-11.3 HD3 LYS 114 - HG LEU 79 far 0 30 0 - 8.8-14.5 HG3 LYS 76 - HG LEU 79 far 0 56 0 - 9.1-10.8 HB2 GLU 122 - HG LEU 79 far 0 53 0 - 9.1-14.5 HB2 LYS 123 - HG LEU 79 far 0 58 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (1.57, 1.32, 25.93 ppm; 3.21 A): 4 out of 18 assignments used, quality = 1.00: * HD2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 46 46 100 100 2.2-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 28 28 100 100 2.2-3.0 3.0=100 HB2 LEU 126 - HG LEU 79 far 3 58 5 - 4.2-10.4 HG2 ARG 109 - HG LEU 79 far 3 58 5 - 4.7-11.3 HG3 ARG 109 - HG LEU 79 far 0 52 0 - 5.7-10.7 HG3 ARG 124 - HG LEU 79 far 0 54 0 - 8.1-13.4 HG3 ARG 145 - HG2 LYS 85 far 0 100 0 - 8.1-27.4 HG2 ARG 109 - HG2 LYS 85 far 0 100 0 - 8.9-13.2 HG2 ARG 145 - HG2 LYS 85 far 0 100 0 - 9.1-27.3 HB3 LEU 79 - HG2 LYS 85 far 0 89 0 - 9.2-12.6 HD2 LYS 85 - HG LEU 79 far 0 58 0 - 9.3-12.6 HG3 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.4-13.5 HB2 LEU 126 - HG2 LYS 85 far 0 100 0 - 9.4-13.8 HB2 LEU 79 - HG2 LYS 85 far 0 60 0 - 9.5-12.6 HD3 LYS 85 - HG LEU 79 far 0 56 0 - 9.9-13.3 HG3 ARG 145 - HG LEU 79 far 0 58 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (1.57, 1.32, 25.93 ppm; 3.17 A): 4 out of 18 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 40 40 100 100 2.2-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 34 34 100 100 2.2-3.0 3.0=100 HB2 LEU 126 - HG LEU 79 far 3 57 5 - 4.2-10.4 HG2 ARG 109 - HG LEU 79 far 3 52 5 - 4.7-11.3 HG3 ARG 109 - HG LEU 79 far 0 58 0 - 5.7-10.7 HG3 ARG 124 - HG LEU 79 far 0 58 0 - 8.1-13.4 HG3 ARG 145 - HG2 LYS 85 far 0 99 0 - 8.1-27.4 HG2 ARG 109 - HG2 LYS 85 far 0 96 0 - 8.9-13.2 HG2 ARG 145 - HG2 LYS 85 far 0 99 0 - 9.1-27.3 HB3 LEU 79 - HG2 LYS 85 far 0 71 0 - 9.2-12.6 HD2 LYS 85 - HG LEU 79 far 0 56 0 - 9.3-12.6 HG3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.4-13.5 HB2 LEU 126 - HG2 LYS 85 far 0 99 0 - 9.4-13.8 HB2 LEU 79 - HG2 LYS 85 far 0 81 0 - 9.5-12.6 HD3 LYS 85 - HG LEU 79 far 0 58 0 - 9.9-13.3 HG3 ARG 145 - HG LEU 79 far 0 56 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (2.95, 1.32, 25.93 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-3.9 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HA VAL 71 - HG LEU 79 far 0 37 0 - 8.4-11.3 HB3 ASN 130 - HG LEU 79 far 0 51 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2613 from cnoeabs.peaks (2.94, 1.32, 25.93 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-3.9 3.5=100 HA VAL 71 - HG LEU 79 far 0 30 0 - 8.4-11.3 HB3 ASN 130 - HG LEU 79 far 0 56 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (8.56, 1.52, 25.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.6-3.4 6962=100, 6961/1.8=88...(45) Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (4.22, 1.52, 25.93 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.1-3.9 2574=100, 2573/1.8=81...(45) Violated in 12 structures by 0.14 A. Peak 2617 from cnoeabs.peaks (1.70, 1.52, 25.93 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 23 65 40 89 2.8-7.2 3.0/8779=23, ~10042=18...(36) HD2 LYS 86 - HG3 LYS 85 far 0 100 0 - 5.3-6.6 HG3 ARG 89 - HG3 LYS 85 far 0 71 0 - 8.9-13.5 HB3 ARG 109 - HG3 LYS 85 far 0 78 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (1.86, 1.52, 25.93 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 76 + HG3 LYS 85 OK 22 100 30 74 4.1-9.6 8891/10049=12...(21) HB2 ARG 144 - HG3 LYS 85 far 0 97 0 - 9.5-27.4 HB3 LEU 126 - HG3 LYS 85 far 0 81 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (1.32, 1.52, 25.93 ppm; 2.66 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 - HG3 LYS 85 far 12 83 15 - 2.2-6.5 HD3 LYS 76 - HG3 LYS 85 far 0 73 0 - 4.7-9.3 HG12 ILE 83 - HG3 LYS 85 far 0 90 0 - 6.3-9.1 HG LEU 79 - HG3 LYS 85 far 0 95 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (1.52, 1.52, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 85 + HG3 LYS 85 OK 100 100 - 100 Peak 2621 from cnoeabs.peaks (1.57, 1.52, 25.93 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 109 - HG3 LYS 85 far 0 100 0 - 7.7-12.8 HG3 ARG 109 - HG3 LYS 85 far 0 96 0 - 8.3-12.6 HG2 ARG 145 - HG3 LYS 85 far 0 100 0 - 8.7-26.1 HG3 ARG 145 - HG3 LYS 85 far 0 100 0 - 9.0-26.1 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.1-11.3 HB2 LEU 79 - HG3 LYS 85 far 0 60 0 - 9.3-11.4 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2622 from cnoeabs.peaks (1.57, 1.52, 25.93 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 109 - HG3 LYS 85 far 0 96 0 - 7.7-12.8 HG3 ARG 109 - HG3 LYS 85 far 0 100 0 - 8.3-12.6 HG2 ARG 145 - HG3 LYS 85 far 0 99 0 - 8.7-26.1 HG3 ARG 145 - HG3 LYS 85 far 0 99 0 - 9.0-26.1 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.1-11.3 HB2 LEU 79 - HG3 LYS 85 far 0 81 0 - 9.3-11.4 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (2.95, 1.52, 25.93 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.7-4.1 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.5-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (2.94, 1.52, 25.93 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.5-3.7 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.7-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (8.56, 1.57, 28.74 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HD2 LYS 85 OK 100 100 100 100 3.5-5.1 6961/3.0=89, 6962/3.0=88...(44) H LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.8-5.7 6961/3.0=89, 6962/3.0=88...(43) Violated in 1 structures by 0.01 A. Peak 2627 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HD2 LYS 85 OK 100 100 100 100 4.2-5.4 2573/3.0=77, 2574/3.0=71...(44) HA LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.4-5.3 2573/3.0=77, 2574/3.0=71...(43) Violated in 15 structures by 0.16 A. Peak 2628 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 4.75 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.8 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.7 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 62 65 95 100 1.7-6.8 3.0/11570=37, ~10042=36...(36) HB3 GLU 81 + HD3 LYS 85 OK 50 58 85 100 3.2-7.3 ~10042=36, 3.0/11570=35...(36) HD2 LYS 86 - HD2 LYS 85 far 0 100 0 - 7.4-8.9 HD2 LYS 86 - HD3 LYS 85 far 0 96 0 - 7.7-8.8 HG3 ARG 89 - HD3 LYS 85 far 0 63 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (1.86, 1.57, 28.74 ppm; 3.97 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.6-4.2 3.6=100 HB3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.9 3.6=100 HB3 LYS 76 + HD2 LYS 85 OK 42 100 55 76 2.4-8.7 2618/3.0=17, 2599=11...(22) HB3 LYS 76 + HD3 LYS 85 OK 39 95 55 75 2.4-9.2 2618/3.0=17, 2599=11...(20) HB3 LEU 126 - HD2 LYS 85 far 0 81 0 - 8.8-12.4 HB3 LEU 126 - HD3 LYS 85 far 0 73 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (1.32, 1.57, 28.74 ppm; 3.31 A): 4 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG LEU 87 + HD3 LYS 85 OK 43 75 60 96 2.0-7.2 2.1/10051=17, ~10040=14...(38) HG LEU 87 + HD2 LYS 85 OK 32 83 40 96 3.1-7.5 2.1/10051=19, ~10040=14...(37) HD3 LYS 76 - HD2 LYS 85 far 7 73 10 - 4.5-8.9 HD3 LYS 76 - HD3 LYS 85 far 7 66 10 - 4.5-9.7 HG12 ILE 83 - HD2 LYS 85 far 0 90 0 - 7.6-11.5 HG12 ILE 83 - HD3 LYS 85 far 0 83 0 - 8.7-11.5 HG LEU 79 - HD2 LYS 85 far 0 95 0 - 9.3-12.6 HG LEU 79 - HD3 LYS 85 far 0 87 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (1.52, 1.57, 28.74 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HD3 LYS 85 OK 21 93 25 88 4.2-8.8 8660/10051=9, 3.0/2640=9...(57) HG3 LYS 76 - HD2 LYS 85 poor 20 99 20 - 4.3-8.1 HD2 LYS 76 - HD3 LYS 85 poor 14 90 25 61 5.3-8.8 8662/10051=10, ~8864=9...(23) HD2 LYS 76 - HD2 LYS 85 far 10 97 10 - 5.3-8.2 QB ALA 135 - HD2 LYS 85 far 0 100 0 - 5.9-9.8 QB ALA 135 - HD3 LYS 85 far 0 95 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HD2 LYS 85 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 93 93 - 100 Peak 2633 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 85 + HD2 LYS 85 OK 99 99 - 100 HD3 LYS 85 + HD3 LYS 85 OK 96 96 - 100 Reference assignment not found: HD3 LYS 85 - HD2 LYS 85 Peak 2634 from cnoeabs.peaks (2.95, 1.57, 28.74 ppm; 3.78 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (2.94, 1.57, 28.74 ppm; 3.78 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2637 from cnoeabs.peaks (8.56, 1.57, 28.74 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.8-5.7 6961/3.0=88, 6962/3.0=86...(43) H LYS 85 + HD2 LYS 85 OK 96 96 100 100 3.5-5.1 6961/3.0=88, 6962/3.0=86...(43) Violated in 2 structures by 0.01 A. Peak 2638 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.17 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.4-5.3 2573/3.0=79, 2574/3.0=73...(43) HA LYS 85 + HD2 LYS 85 OK 96 96 100 100 4.2-5.4 2573/3.0=79, 2574/3.0=73...(44) HA ILE 101 - HD2 LYS 61 far 0 53 0 - 6.8-12.3 HA ILE 101 - HD3 LYS 61 far 0 53 0 - 7.2-12.3 HB THR 102 - HD2 LYS 61 far 0 55 0 - 7.6-15.5 HA LYS 93 - HD3 LYS 61 far 0 57 0 - 8.6-17.2 HB THR 102 - HD3 LYS 61 far 0 55 0 - 8.6-15.6 HA THR 102 - HD2 LYS 61 far 0 55 0 - 9.3-15.8 HB THR 92 - HD3 LYS 61 far 0 42 0 - 9.3-14.8 HB THR 92 - HD2 LYS 61 far 0 42 0 - 9.8-14.2 Violated in 14 structures by 0.10 A. Peak 2639 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 3.49 A): 4 out of 13 assignments used, quality = 1.00: * HB2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.7 3.6=93, 1.8/2640=27...(53) HB2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.4-3.8 3.6=93, 1.8/2640=26...(54) HB3 GLU 81 + HD2 LYS 85 OK 51 58 90 96 1.7-6.8 1.8/710=18, 3.0/11570=18...(35) HB3 GLU 81 + HD3 LYS 85 OK 31 65 50 96 3.2-7.3 3.0/11570=17, ~10042=17...(36) HB ILE 58 - HD2 LYS 61 far 3 58 5 - 4.4-10.1 HB ILE 58 - HD3 LYS 61 far 0 58 0 - 5.8-10.6 HD2 LYS 86 - HD2 LYS 85 far 0 96 0 - 7.4-8.9 HD2 LYS 86 - HD3 LYS 85 far 0 100 0 - 7.7-8.8 HG LEU 97 - HD3 LYS 61 far 0 47 0 - 8.2-13.4 HG LEU 97 - HD2 LYS 61 far 0 47 0 - 8.2-13.3 HD2 LYS 93 - HD3 LYS 61 far 0 39 0 - 8.6-21.7 HG3 ARG 89 - HD3 LYS 85 far 0 71 0 - 9.4-14.5 HB3 LEU 95 - HD3 LYS 61 far 0 58 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (1.86, 1.57, 28.74 ppm; 3.55 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.9 3.6=98, 1.8/2639=27...(51) HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.6-4.2 3.6=98, 1.8/2639=25...(52) HB3 LYS 76 + HD3 LYS 85 OK 36 100 55 65 2.4-9.2 2618/3.0=13, 666=9...(20) HB3 LYS 76 + HD2 LYS 85 OK 28 95 45 66 2.4-8.7 2618/3.0=13, 2599=8...(21) HB3 GLU 28 - HD2 LYS 61 far 0 57 0 - 7.2-21.3 HB3 GLU 28 - HD3 LYS 61 far 0 57 0 - 7.6-22.9 HB3 LEU 126 - HD2 LYS 85 far 0 73 0 - 8.8-12.4 HB3 LEU 126 - HD3 LYS 85 far 0 81 0 - 9.0-12.6 HB2 LYS 93 - HD3 LYS 61 far 0 43 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (1.32, 1.57, 28.74 ppm; 3.25 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG LEU 87 + HD3 LYS 85 OK 47 83 60 95 2.0-7.2 2.1/10051=15, ~10040=13...(36) HG LEU 87 + HD2 LYS 85 OK 28 75 40 94 3.1-7.5 2.1/10051=16, ~10040=13...(35) QB ALA 60 - HD2 LYS 61 poor 16 46 50 70 2.9-6.0 10527/5.2=14...(15) QB ALA 60 - HD3 LYS 61 poor 14 46 45 70 2.8-5.9 10527/5.2=14...(15) HD3 LYS 76 - HD3 LYS 85 far 7 73 10 - 4.5-9.7 HG3 LYS 24 - HD3 LYS 61 far 7 46 15 - 3.9-21.5 HD3 LYS 76 - HD2 LYS 85 far 7 66 10 - 4.5-8.9 HG3 LYS 24 - HD2 LYS 61 far 5 46 10 - 4.4-19.9 HG12 ILE 83 - HD2 LYS 85 far 0 83 0 - 7.6-11.5 HG12 ILE 83 - HD3 LYS 85 far 0 90 0 - 8.7-11.5 HG LEU 79 - HD2 LYS 85 far 0 87 0 - 9.3-12.6 HG LEU 79 - HD3 LYS 85 far 0 95 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (1.52, 1.57, 28.74 ppm; 4.11 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HD3 LYS 85 OK 22 99 25 88 4.2-8.8 3.0/2640=10...(57) HG3 LYS 76 - HD2 LYS 85 poor 19 93 20 - 4.3-8.1 HD2 LYS 76 - HD3 LYS 85 poor 14 97 25 60 5.3-8.8 8662/10051=9, ~8864=9...(23) HD2 LYS 76 - HD2 LYS 85 far 9 90 10 - 5.3-8.2 QB ALA 135 - HD2 LYS 85 far 0 95 0 - 5.9-9.8 HG13 ILE 101 - HD3 LYS 61 far 0 27 0 - 5.9-11.4 HG13 ILE 101 - HD2 LYS 61 far 0 27 0 - 6.0-10.4 QB ALA 135 - HD3 LYS 85 far 0 100 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 85 + HD3 LYS 85 OK 99 99 - 100 HD2 LYS 85 + HD2 LYS 85 OK 96 96 - 100 HD2 LYS 61 + HD2 LYS 61 OK 31 31 - 100 HD3 LYS 61 + HD3 LYS 61 OK 31 31 - 100 Reference assignment not found: HD2 LYS 85 - HD3 LYS 85 Peak 2644 from cnoeabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 85 + HD3 LYS 85 OK 100 100 - 100 HD2 LYS 85 + HD2 LYS 85 OK 93 93 - 100 HD2 LYS 61 + HD2 LYS 61 OK 43 43 - 100 HD3 LYS 61 + HD3 LYS 61 OK 43 43 - 100 Peak 2645 from cnoeabs.peaks (2.95, 1.57, 28.74 ppm; 3.51 A): 8 out of 14 assignments used, quality = 1.00: * HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.4-3.0 2.9=100 HE3 LYS 61 + HD2 LYS 61 OK 50 50 100 100 2.2-2.9 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 50 50 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 50 50 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 50 50 100 100 2.3-3.0 3.0=100 HB2 HIS 14 - HD3 LYS 61 far 4 36 10 - 1.7-11.6 HB2 HIS 14 - HD2 LYS 61 far 4 36 10 - 2.8-11.6 HE3 LYS 93 - HD3 LYS 61 far 0 55 0 - 7.0-20.3 HE2 LYS 93 - HD3 LYS 61 far 0 58 0 - 7.6-21.5 HE3 LYS 93 - HD2 LYS 61 far 0 55 0 - 8.4-20.2 HE2 LYS 93 - HD2 LYS 61 far 0 58 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (2.94, 1.57, 28.74 ppm; 3.53 A): 8 out of 14 assignments used, quality = 1.00: * HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 HE3 LYS 61 + HD2 LYS 61 OK 55 55 100 100 2.2-2.9 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 55 55 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 55 55 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 55 55 100 100 2.3-3.0 3.0=100 HB2 HIS 14 - HD3 LYS 61 far 4 43 10 - 1.7-11.6 HB2 HIS 14 - HD2 LYS 61 far 4 43 10 - 2.8-11.6 HE3 LYS 93 - HD3 LYS 61 far 0 58 0 - 7.0-20.3 HE2 LYS 93 - HD3 LYS 61 far 0 57 0 - 7.6-21.5 HE3 LYS 93 - HD2 LYS 61 far 0 58 0 - 8.4-20.2 HE2 LYS 93 - HD2 LYS 61 far 0 57 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (4.22, 2.95, 41.80 ppm; 5.81 A): 6 out of 18 assignments used, quality = 1.00: * HA LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.8-6.0 5.8=100 HA LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.1-5.8 5.9=95, 3016/3.0=95...(33) HA LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.1-5.2 5.8=100 HA PHE 45 + HE3 LYS 48 OK 99 99 100 100 1.8-4.7 8186/3.6=76...(9) HA PHE 45 + HE2 LYS 48 OK 99 99 100 100 2.0-4.9 8186/3.6=76...(9) HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 1.8-5.8 5.9=95, 3016/3.0=95...(33) HB THR 92 - HE3 LYS 93 poor 16 73 35 62 2.4-8.6 9023/5.1=39, 3004/7.3=22...(5) HB THR 92 - HE2 LYS 93 poor 13 83 25 63 3.5-9.8 9023/5.1=39, 3004/7.3=22...(5) HA ILE 101 - HE2 LYS 61 far 11 74 15 - 5.8-14.2 HA PHE 43 - HE3 LYS 48 far 7 68 10 - 7.2-10.1 HA ILE 101 - HE3 LYS 61 far 0 74 0 - 7.3-13.3 HA ILE 101 - HE2 LYS 93 far 0 96 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 88 0 - 7.8-18.7 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.0-10.7 HB THR 102 - HE2 LYS 61 far 0 76 0 - 8.4-17.2 HA LYS 93 - HE2 LYS 61 far 0 79 0 - 8.5-19.6 HB THR 102 - HE3 LYS 61 far 0 76 0 - 9.6-16.1 HA THR 102 - HE2 LYS 61 far 0 76 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (1.70, 2.95, 41.80 ppm; 4.24 A): 7 out of 25 assignments used, quality = 1.00: * HB2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 1.8-4.0 4.8=68, 3.0/2663=38...(53) HB2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 1.9-4.0 4.8=68, 3.0/2663=38...(53) HD2 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 69 69 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.6-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 31 63 50 98 3.8-8.7 ~10042=24, ~10043=23...(32) HB3 GLU 81 - HE2 LYS 85 poor 20 65 30 - 4.5-9.2 HG LEU 97 - HE2 LYS 93 far 5 90 5 - 4.6-13.2 HG LEU 97 - HE3 LYS 93 far 4 81 5 - 4.3-11.8 HG3 ARG 89 - HE2 LYS 93 far 4 71 5 - 5.0-13.4 HG3 ARG 89 - HE3 LYS 93 far 3 62 5 - 4.5-12.8 HB3 LEU 95 - HE3 LYS 93 far 0 94 0 - 5.8-11.3 HB ILE 58 - HE3 LYS 61 far 0 81 0 - 5.9-10.2 HB ILE 58 - HE2 LYS 61 far 0 81 0 - 6.1-11.0 HD2 LYS 86 - HE3 LYS 85 far 0 99 0 - 6.2-9.3 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 100 0 - 7.0-9.7 HG3 ARG 89 - HE2 LYS 85 far 0 71 0 - 8.1-14.7 HD2 LYS 93 - HE2 LYS 61 far 0 56 0 - 8.4-23.8 HG LEU 97 - HE3 LYS 61 far 0 67 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 67 0 - 9.3-15.2 HG3 ARG 89 - HE3 LYS 85 far 0 68 0 - 9.5-15.5 HD2 LYS 93 - HE3 LYS 61 far 0 56 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 88 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.86, 2.95, 41.80 ppm; 4.60 A): 11 out of 23 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=86, 3.0/2663=42...(55) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-4.7 4.8=86, 3.0/2663=42...(55) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-5.1 4.9=84, 2.9/1231=43...(48) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.1-5.3 4.9=84, 2.9/1231=44...(48) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.2-4.4 4.9=84, 2.9/1231=44...(53) HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 2.3-4.4 4.9=84, 2.9/1231=43...(53) HB2 LYS 93 + HE2 LYS 93 OK 85 85 100 100 3.6-4.8 3069/3.0=77, 5.1=72...(60) HB2 LYS 93 + HE3 LYS 93 OK 75 75 100 100 3.9-5.2 3069/3.0=77, 5.1=72...(60) HB3 LYS 93 + HE2 LYS 93 OK 60 60 100 100 2.2-4.9 5.1=72, ~3069=62...(59) HB3 LYS 93 + HE3 LYS 93 OK 52 52 100 100 3.3-4.8 5.1=72, ~3069=62...(59) HB3 LYS 76 + HE3 LYS 85 OK 27 98 35 80 3.8-10.6 2618/3.5=19...(18) HB3 LYS 76 - HE2 LYS 85 poor 20 100 25 80 3.7-9.2 2618/3.5=19...(19) HB3 GLU 28 - HE3 LYS 93 far 5 93 5 - 5.9-18.0 HB3 GLU 28 - HE3 LYS 61 far 0 79 0 - 6.4-21.5 HB3 GLU 28 - HE2 LYS 93 far 0 100 0 - 7.1-18.5 HB3 GLU 28 - HE2 LYS 61 far 0 79 0 - 7.9-22.4 HB3 LYS 76 - HE3 LYS 93 far 0 93 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 95 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 94 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 81 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 100 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 97 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 78 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (1.32, 2.95, 41.80 ppm; 3.68 A): 6 out of 21 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-3.9 3.5=100 HG2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-3.7 3.5=100 HG3 LYS 24 + HE3 LYS 93 OK 31 79 40 97 3.4-25.2 11335=64, 3.0/11361=53...(32) HG LEU 87 + HE2 LYS 85 OK 29 83 35 99 4.2-7.1 3.0/8886=28...(41) HG LEU 87 + HE3 LYS 85 OK 28 80 35 99 3.0-7.7 3.0/8886=29...(41) QB ALA 60 + HE2 LYS 61 OK 20 65 50 62 2.5-7.5 10527/5.8=16...(11) QB ALA 60 - HE3 LYS 61 poor 19 65 45 63 3.4-6.8 10527/5.8=16...(11) HG3 LYS 24 - HE2 LYS 93 poor 18 89 20 - 3.5-25.5 HG3 LYS 24 - HE2 LYS 61 far 7 65 10 - 4.0-22.1 HG3 LYS 24 - HE3 LYS 61 far 3 65 5 - 3.8-21.4 HD3 LYS 76 - HE3 LYS 85 far 0 70 0 - 5.2-10.4 QB ALA 60 - HE3 LYS 93 far 0 79 0 - 5.9-13.8 QB ALA 60 - HE2 LYS 93 far 0 89 0 - 6.0-14.1 HD3 LYS 76 - HE2 LYS 85 far 0 73 0 - 6.3-10.0 HD3 LYS 76 - HE3 LYS 93 far 0 64 0 - 7.0-16.5 HB3 ARG 49 - HE2 LYS 48 far 0 78 0 - 7.2-9.9 HB3 ARG 49 - HE3 LYS 48 far 0 78 0 - 7.7-9.7 HD3 LYS 76 - HE2 LYS 93 far 0 73 0 - 8.0-16.7 HG12 ILE 83 - HE3 LYS 85 far 0 87 0 - 9.1-11.9 HG LEU 87 - HE3 LYS 93 far 0 73 0 - 9.2-16.5 HG12 ILE 83 - HE2 LYS 85 far 0 90 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.52, 2.95, 41.80 ppm; 4.50 A): 4 out of 23 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.7-4.1 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.4-4.1 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.5-3.7 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.1-3.9 3.8=100 HG3 LYS 76 - HE3 LYS 85 far 15 97 15 - 4.6-10.1 HD2 LYS 76 - HE3 LYS 85 far 14 94 15 - 5.4-9.8 HB2 LEU 29 - HE3 LYS 93 far 9 93 10 - 4.0-16.0 HB2 LEU 29 - HE2 LYS 93 far 5 100 5 - 4.4-16.7 HG3 LYS 76 - HE2 LYS 85 far 5 99 5 - 5.9-9.3 HG13 ILE 101 - HE2 LYS 61 far 4 39 10 - 5.2-12.1 HG13 ILE 101 - HE2 LYS 93 far 3 57 5 - 4.7-17.7 HG13 ILE 101 - HE3 LYS 93 far 2 49 5 - 4.6-16.7 HD2 LYS 76 - HE2 LYS 85 far 0 97 0 - 6.2-9.3 HG13 ILE 101 - HE3 LYS 61 far 0 39 0 - 6.4-12.0 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 88 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 92 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 96 0 - 8.5-15.9 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 99 0 - 8.7-15.2 HG3 PRO 57 - HE3 LYS 93 far 0 94 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.57, 2.95, 41.80 ppm; 3.77 A): 8 out of 17 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 46 46 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 46 46 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 46 46 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 46 46 100 100 2.3-3.0 3.0=100 HD3 LYS 61 - HE3 LYS 93 far 0 57 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 65 0 - 7.6-21.5 HD2 LYS 61 - HE3 LYS 93 far 0 57 0 - 8.4-20.2 HG2 ARG 145 - HE3 LYS 85 far 0 99 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 65 0 - 8.8-20.6 HG3 ARG 145 - HE2 LYS 85 far 0 100 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 99 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 100 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (1.57, 2.95, 41.80 ppm; 3.85 A): 10 out of 19 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.0-3.8 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.1-4.2 3.6=100 HD2 LYS 61 + HE3 LYS 61 OK 62 62 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 62 62 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 62 62 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 62 62 100 100 2.3-3.0 3.0=100 HD3 LYS 61 - HE3 LYS 93 far 0 75 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 85 0 - 7.6-21.5 HD2 LYS 61 - HE3 LYS 93 far 0 75 0 - 8.4-20.2 HG2 ARG 145 - HE3 LYS 85 far 0 98 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 85 0 - 8.8-20.6 HG3 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 97 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 90 90 - 100 HE2 LYS 61 + HE2 LYS 61 OK 70 70 - 100 HE3 LYS 61 + HE3 LYS 61 OK 70 70 - 100 Peak 2657 from cnoeabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 93 93 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 Reference assignment not found: HE3 LYS 85 - HE2 LYS 85 Peak 2660 from cnoeabs.peaks (4.22, 2.94, 41.80 ppm; 5.12 A): 6 out of 18 assignments used, quality = 1.00: * HA LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-5.2 2573/3.5=91, 2574/3.5=87...(43) HA LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.8-6.0 2573/3.5=91, 2574/3.5=87...(43) HA LYS 93 + HE3 LYS 93 OK 98 98 100 100 1.8-5.8 3016/3.0=86, 3057/3.8=85...(33) HA PHE 45 + HE3 LYS 48 OK 97 99 100 98 1.8-4.7 8186/3.6=62...(9) HA LYS 93 + HE2 LYS 93 OK 97 97 100 100 2.1-5.8 3016/3.0=86, 3057/3.8=85...(33) HA PHE 45 + HE2 LYS 48 OK 94 96 100 98 2.0-4.9 8186/3.6=62...(9) HB THR 92 - HE2 LYS 93 far 12 78 15 - 3.5-9.8 HB THR 92 - HE3 LYS 93 poor 10 81 25 52 2.4-8.6 9023/5.1=31, 3004/7.3=16...(5) HA ILE 101 - HE2 LYS 61 far 4 88 5 - 5.8-14.2 HA PHE 43 - HE3 LYS 48 far 0 67 0 - 7.2-10.1 HA ILE 101 - HE3 LYS 61 far 0 88 0 - 7.3-13.3 HA ILE 101 - HE2 LYS 93 far 0 93 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 95 0 - 7.8-18.7 HA PHE 43 - HE2 LYS 48 far 0 63 0 - 8.0-10.7 HB THR 102 - HE2 LYS 61 far 0 90 0 - 8.4-17.2 HA LYS 93 - HE2 LYS 61 far 0 92 0 - 8.5-19.6 HB THR 102 - HE3 LYS 61 far 0 90 0 - 9.6-16.1 HA THR 102 - HE2 LYS 61 far 0 90 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.70, 2.94, 41.80 ppm; 3.97 A): 7 out of 25 assignments used, quality = 1.00: * HB2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 1.9-4.0 4.8=56, 3.0/2663=35...(53) HB2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 1.8-4.0 4.8=56, 3.0/2663=35...(53) HD2 LYS 93 + HE3 LYS 93 OK 76 76 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.6-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 28 65 45 97 3.8-8.7 ~10042=20, ~10043=19...(32) HB3 GLU 81 - HE2 LYS 85 poor 19 63 30 - 4.5-9.2 HG LEU 97 - HE3 LYS 93 far 4 89 5 - 4.3-11.8 HG LEU 97 - HE2 LYS 93 far 4 86 5 - 4.6-13.2 HG3 ARG 89 - HE3 LYS 93 far 3 69 5 - 4.5-12.8 HG3 ARG 89 - HE2 LYS 93 far 3 67 5 - 5.0-13.4 HB3 LEU 95 - HE3 LYS 93 far 0 99 0 - 5.8-11.3 HB ILE 58 - HE3 LYS 61 far 0 94 0 - 5.9-10.2 HB ILE 58 - HE2 LYS 61 far 0 94 0 - 6.1-11.0 HD2 LYS 86 - HE3 LYS 85 far 0 100 0 - 6.2-9.3 HB3 LEU 95 - HE2 LYS 93 far 0 98 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 7.0-9.7 HG3 ARG 89 - HE2 LYS 85 far 0 68 0 - 8.1-14.7 HD2 LYS 93 - HE2 LYS 61 far 0 69 0 - 8.4-23.8 HG LEU 97 - HE3 LYS 61 far 0 81 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 81 0 - 9.3-15.2 HG3 ARG 89 - HE3 LYS 85 far 0 71 0 - 9.5-15.5 HD2 LYS 93 - HE3 LYS 61 far 0 69 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 95 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.86, 2.94, 41.80 ppm; 4.46 A): 11 out of 23 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=79, 3.0/2663=41...(54) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.7-4.7 4.8=79, 3.0/2663=41...(55) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=76, 2.9/1231=42...(48) HB2 LYS 48 + HE2 LYS 48 OK 95 95 100 100 2.4-5.1 4.9=76, 2.9/1231=42...(48) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.2-4.4 4.9=76, 2.9/1231=42...(53) HB3 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.3-4.4 4.9=76, 2.9/1231=42...(53) HB2 LYS 93 + HE3 LYS 93 OK 83 83 100 100 3.9-5.2 3069/3.0=74, 5.1=66...(60) HB2 LYS 93 + HE2 LYS 93 OK 81 81 100 100 3.6-4.8 3069/3.0=74, 5.1=66...(60) HB3 LYS 93 + HE3 LYS 93 OK 58 58 100 100 3.3-4.8 5.1=66, ~3069=58...(59) HB3 LYS 93 + HE2 LYS 93 OK 56 56 100 100 2.2-4.9 5.1=66, ~3069=58...(59) HB3 LYS 76 + HE3 LYS 85 OK 23 100 30 77 3.8-10.6 2618/3.5=18...(17) HB3 LYS 76 - HE2 LYS 85 poor 19 98 25 78 3.7-9.2 2618/3.5=18...(19) HB3 GLU 28 - HE3 LYS 93 far 5 99 5 - 5.9-18.0 HB3 GLU 28 - HE3 LYS 61 far 0 93 0 - 6.4-21.5 HB3 GLU 28 - HE2 LYS 93 far 0 97 0 - 7.1-18.5 HB3 GLU 28 - HE2 LYS 61 far 0 93 0 - 7.9-22.4 HB3 LYS 76 - HE3 LYS 93 far 0 99 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 97 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 99 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 78 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 98 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 95 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 81 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.32, 2.94, 41.80 ppm; 3.23 A): 3 out of 21 assignments used, quality = 1.00: * HG2 LYS 85 + HE3 LYS 85 OK 96 100 100 96 2.0-3.7 3.5=80, 2573/5.8=17...(35) HG2 LYS 85 + HE2 LYS 85 OK 95 99 100 96 2.4-3.9 3.5=80, 2573/5.8=17...(35) HG3 LYS 24 + HE3 LYS 93 OK 25 87 30 95 3.4-25.2 11335=64, 3.0/11361=49...(25) HG LEU 87 - HE3 LYS 85 poor 20 83 25 95 3.0-7.7 3.0/8886=23...(36) QB ALA 60 - HE2 LYS 61 poor 18 79 45 50 2.5-7.5 10527/5.8=11...(11) HG LEU 87 - HE2 LYS 85 poor 16 80 20 - 4.2-7.1 QB ALA 60 - HE3 LYS 61 poor 14 79 35 52 3.4-6.8 10527/5.8=11...(11) HG3 LYS 24 - HE2 LYS 93 far 13 84 15 - 3.5-25.5 HG3 LYS 24 - HE2 LYS 61 far 8 79 10 - 4.0-22.1 HG3 LYS 24 - HE3 LYS 61 far 4 79 5 - 3.8-21.4 HD3 LYS 76 - HE3 LYS 85 far 0 73 0 - 5.2-10.4 QB ALA 60 - HE3 LYS 93 far 0 87 0 - 5.9-13.8 QB ALA 60 - HE2 LYS 93 far 0 84 0 - 6.0-14.1 HD3 LYS 76 - HE2 LYS 85 far 0 70 0 - 6.3-10.0 HD3 LYS 76 - HE3 LYS 93 far 0 71 0 - 7.0-16.5 HB3 ARG 49 - HE2 LYS 48 far 0 72 0 - 7.2-9.9 HB3 ARG 49 - HE3 LYS 48 far 0 77 0 - 7.7-9.7 HD3 LYS 76 - HE2 LYS 93 far 0 69 0 - 8.0-16.7 HG12 ILE 83 - HE3 LYS 85 far 0 90 0 - 9.1-11.9 HG LEU 87 - HE3 LYS 93 far 0 81 0 - 9.2-16.5 HG12 ILE 83 - HE2 LYS 85 far 0 87 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (1.52, 2.94, 41.80 ppm; 3.75 A): 4 out of 23 assignments used, quality = 1.00: * HG3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.5-3.7 3.5=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.7-4.1 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 98 98 100 100 2.1-3.9 3.8=97, 3052/3.0=74...(39) HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.4-4.1 3.8=97, 3052/3.0=74...(39) HB2 LEU 29 - HE3 LYS 93 far 5 99 5 - 4.0-16.0 HG3 LYS 76 - HE3 LYS 85 far 5 99 5 - 4.6-10.1 HB2 LEU 29 - HE2 LYS 93 far 5 98 5 - 4.4-16.7 HG13 ILE 101 - HE3 LYS 93 far 3 56 5 - 4.6-16.7 HG13 ILE 101 - HE2 LYS 93 far 3 54 5 - 4.7-17.7 HG13 ILE 101 - HE2 LYS 61 far 2 49 5 - 5.2-12.1 HD2 LYS 76 - HE3 LYS 85 far 0 97 0 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 0 97 0 - 5.9-9.3 HD2 LYS 76 - HE2 LYS 85 far 0 94 0 - 6.2-9.3 HG13 ILE 101 - HE3 LYS 61 far 0 49 0 - 6.4-12.0 QB ALA 135 - HE3 LYS 85 far 0 100 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 95 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 99 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 98 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 93 0 - 8.5-15.9 HB2 GLU 122 - HE2 LYS 48 far 0 92 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 96 0 - 8.7-15.2 HG3 PRO 57 - HE3 LYS 93 far 0 99 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2665 from cnoeabs.peaks (1.57, 2.94, 41.80 ppm; 3.49 A): 8 out of 17 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 57 57 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 57 57 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 57 57 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 57 57 100 100 2.3-3.0 3.0=100 HD3 LYS 61 - HE3 LYS 93 far 0 64 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 61 0 - 7.6-21.5 HD2 LYS 61 - HE3 LYS 93 far 0 64 0 - 8.4-20.2 HG2 ARG 145 - HE3 LYS 85 far 0 100 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 61 0 - 8.8-20.6 HG3 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 100 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (1.57, 2.94, 41.80 ppm; 3.56 A): 10 out of 19 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD2 LYS 61 + HE3 LYS 61 OK 75 75 100 100 2.2-2.9 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 75 75 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 75 75 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.1-4.2 3.6=98, 1.8/1231=39...(44) HG3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.0-3.8 3.6=98, 1.8/1231=39...(44) HD3 LYS 61 - HE3 LYS 93 far 0 83 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 81 0 - 7.6-21.5 HD2 LYS 61 - HE3 LYS 93 far 0 83 0 - 8.4-20.2 HG2 ARG 145 - HE3 LYS 85 far 0 99 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 81 0 - 8.8-20.6 HG3 ARG 145 - HE2 LYS 85 far 0 97 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 99 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 98 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 99 99 - 100 HE2 LYS 93 + HE2 LYS 93 OK 98 98 - 100 HE2 LYS 48 + HE2 LYS 48 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE2 LYS 61 + HE2 LYS 61 OK 84 84 - 100 HE3 LYS 61 + HE3 LYS 61 OK 84 84 - 100 Reference assignment not found: HE2 LYS 85 - HE3 LYS 85 Peak 2668 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 99 99 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 95 95 - 100 HE2 LYS 61 + HE2 LYS 61 OK 90 90 - 100 HE3 LYS 61 + HE3 LYS 61 OK 90 90 - 100 Peak 2670 from cnoeabs.peaks (7.55, 3.93, 57.01 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-2.3 3.0=100 H TRP 88 + HA LYS 86 OK 66 87 100 76 2.8-3.2 7008/6991=34, 11698=22...(12) H ILE 91 - HA LYS 86 far 0 71 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (3.93, 3.93, 57.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 2672 from cnoeabs.peaks (1.92, 3.93, 57.01 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-2.4 3.0=100 HG13 ILE 83 - HA LYS 86 far 10 100 10 - 4.9-5.9 HB3 ARG 89 - HA LYS 86 far 0 90 0 - 6.2-9.1 HB2 ARG 89 - HA LYS 86 far 0 89 0 - 6.4-7.9 HB ILE 136 - HA LYS 86 far 0 100 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 2673 from cnoeabs.peaks (2.18, 3.93, 57.01 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (1.39, 3.93, 57.01 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.2-3.8 2704=100, 1.8/2675=77...(31) HB2 ARG 109 - HA LYS 86 far 15 97 15 - 4.7-7.7 HB VAL 82 - HA LYS 86 far 8 85 10 - 4.5-6.6 Violated in 1 structures by 0.00 A. Peak 2675 from cnoeabs.peaks (1.47, 3.93, 57.01 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.6-3.9 2715=87, 1.8/2704=69...(28) HB2 LYS 76 - HA LYS 86 far 0 97 0 - 8.0-9.3 Violated in 20 structures by 0.23 A. Peak 2676 from cnoeabs.peaks (1.70, 3.93, 57.01 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 1.9-2.5 2726=89, 1.8/2737=84...(38) HB3 ARG 109 - HA LYS 86 poor 8 81 25 40 4.9-8.2 ~10728=9, 3.0/9276=8...(8) HB2 LYS 85 - HA LYS 86 far 0 100 0 - 5.7-6.4 HG3 ARG 89 - HA LYS 86 far 0 73 0 - 6.1-10.0 HB3 ARG 144 - HA LYS 86 far 0 60 0 - 6.5-24.2 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 7.9-10.4 HG LEU 97 - HA LYS 86 far 0 89 0 - 9.5-14.2 HB3 LEU 95 - HA LYS 86 far 0 100 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (1.80, 3.93, 57.01 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.9-3.3 2737=100, 2739/3.0=77...(38) HB3 ARG 145 - HA LYS 86 far 0 98 0 - 5.9-23.5 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (3.06, 3.93, 57.01 ppm; 5.41 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.3-5.0 3.0/2737=94, 3.0/2726=88...(40) HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.2-5.0 3.0/2737=94, 3.0/2726=88...(40) HB3 TRP 88 + HA LYS 86 OK 86 100 100 86 3.5-5.9 7017/11698=44...(11) Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (3.06, 3.93, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.2-5.0 6.3=100 HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.3-5.0 6.3=100 HB3 TRP 88 + HA LYS 86 OK 94 100 100 94 3.5-5.9 7017/11698=48...(12) Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (8.12, 3.93, 57.01 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.5-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (7.55, 1.92, 28.31 ppm; 3.90 A): 3 out of 11 assignments used, quality = 1.00: * H LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.8-4.1 6980=100, 6981/1.8=82...(27) H TRP 88 + HB2 LYS 86 OK 75 87 100 86 4.1-4.7 7008/6992=44...(8) H ILE 91 + HB2 ARG 89 OK 24 25 100 96 4.5-5.1 3.5/7032=47, ~7033=33...(16) H ILE 91 - HB3 ARG 89 poor 15 27 55 - 4.6-5.9 H TRP 88 - HB2 ARG 89 poor 15 33 80 55 4.8-5.7 7024/4.4=25...(7) H TRP 88 - HB3 ARG 89 poor 14 36 40 - 4.9-6.6 H LYS 86 - HB3 ARG 89 far 0 47 0 - 7.7-10.5 H LYS 86 - HB2 ARG 89 far 0 44 0 - 7.9-9.2 H ILE 91 - HB2 LYS 86 far 0 71 0 - 8.0-9.7 H LEU 95 - HB3 ARG 89 far 0 37 0 - 8.6-10.8 H LEU 95 - HB2 ARG 89 far 0 34 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (3.93, 1.92, 28.31 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-2.4 3.0=100 HA PHE 106 - HB2 LYS 86 far 0 68 0 - 5.3-8.4 HA LYS 86 - HB3 ARG 89 far 0 47 0 - 6.2-9.1 HA LYS 86 - HB2 ARG 89 far 0 44 0 - 6.4-7.9 HA PHE 106 - HB3 ARG 89 far 0 26 0 - 7.6-12.4 HA3 GLY 94 - HB3 ARG 89 far 0 28 0 - 8.1-12.6 HA3 GLY 94 - HB2 ARG 89 far 0 26 0 - 9.0-12.2 HA PHE 106 - HB2 ARG 89 far 0 24 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (1.92, 1.92, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 HB3 ARG 89 + HB3 ARG 89 OK 38 38 - 100 HB2 ARG 89 + HB2 ARG 89 OK 34 34 - 100 Peak 2684 from cnoeabs.peaks (2.18, 1.92, 28.31 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HB3 ARG 89 far 0 47 0 - 5.2-8.9 HB3 LYS 86 - HB2 ARG 89 far 0 44 0 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (1.39, 1.92, 28.31 ppm; 3.61 A): 1 out of 11 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 93 - HB3 ARG 89 far 1 28 5 - 3.4-11.2 HG3 LYS 93 - HB2 ARG 89 far 1 26 5 - 4.9-11.1 HB2 ARG 109 - HB2 LYS 86 far 0 97 0 - 5.7-9.0 HB VAL 82 - HB2 LYS 86 far 0 85 0 - 6.7-8.9 HG2 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.5-11.1 HG2 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.7-10.1 HB2 ARG 109 - HB3 ARG 89 far 0 43 0 - 8.6-13.8 HB VAL 82 - HB2 ARG 89 far 0 32 0 - 9.3-10.8 HB VAL 82 - HB3 ARG 89 far 0 34 0 - 9.3-11.6 HB2 ARG 109 - HB2 ARG 89 far 0 41 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.47, 1.92, 28.31 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 101 - HB3 ARG 89 far 0 31 0 - 7.2-13.1 HG3 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.3-11.3 HG3 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.6-10.2 HB2 LYS 76 - HB2 ARG 89 far 0 41 0 - 7.8-10.1 HG13 ILE 101 - HB2 ARG 89 far 0 29 0 - 7.8-14.4 HB2 LYS 76 - HB3 ARG 89 far 0 43 0 - 8.6-11.3 HB2 LYS 76 - HB2 LYS 86 far 0 97 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (1.70, 1.92, 28.31 ppm; 3.53 A): 3 out of 20 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.6-3.1 3.5=100 HG3 ARG 89 + HB3 ARG 89 OK 28 28 100 100 2.6-2.9 2.8=100 HG3 ARG 89 + HB2 ARG 89 OK 26 26 100 100 2.2-3.0 2.8=100 HG3 ARG 89 - HB2 LYS 86 far 4 73 5 - 4.9-10.2 HD2 LYS 93 - HB3 ARG 89 far 3 30 10 - 3.4-11.6 HD2 LYS 93 - HB2 ARG 89 far 3 28 10 - 4.8-11.5 HG LEU 97 - HB3 ARG 89 far 2 37 5 - 3.4-9.9 HG LEU 97 - HB2 ARG 89 far 0 34 0 - 5.0-10.8 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 5.4-9.4 HB3 ARG 144 - HB2 LYS 86 far 0 60 0 - 5.7-25.0 HB2 LYS 85 - HB2 LYS 86 far 0 100 0 - 6.6-7.2 HD2 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.7-11.2 HD2 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.0-10.3 HB2 LYS 85 - HB3 ARG 89 far 0 47 0 - 8.4-11.8 HB2 LYS 85 - HB2 ARG 89 far 0 44 0 - 8.6-10.0 HB3 LEU 95 - HB2 ARG 89 far 0 44 0 - 8.7-13.0 HB3 LEU 95 - HB3 ARG 89 far 0 47 0 - 8.9-13.0 HG LEU 97 - HB2 LYS 86 far 0 89 0 - 9.6-14.6 HB3 ARG 109 - HB3 ARG 89 far 0 32 0 - 9.6-13.4 HB3 GLU 81 - HB2 LYS 86 far 0 68 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2688 from cnoeabs.peaks (1.80, 1.92, 28.31 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.4-3.8 3.5=100 HB3 ARG 145 - HB2 LYS 86 far 15 98 15 - 3.9-23.1 HB3 LEU 72 - HB2 ARG 89 far 0 42 0 - 7.8-11.0 HD3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.1-11.9 HG LEU 72 - HB2 ARG 89 far 0 35 0 - 8.2-11.3 HB3 LEU 72 - HB3 ARG 89 far 0 45 0 - 8.4-11.7 HG LEU 72 - HB3 ARG 89 far 0 38 0 - 8.4-11.4 HD3 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.8-10.6 HB3 ARG 145 - HB2 ARG 89 far 0 41 0 - 9.0-30.3 HB2 MET 11 - HB3 ARG 89 far 0 39 0 - 9.8-26.9 Violated in 12 structures by 0.04 A. Peak 2689 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.07 A): 3 out of 9 assignments used, quality = 1.00: * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.6-4.9 4.9=100 HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.4-4.5 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 44 100 70 62 4.0-7.0 7017/8934=31...(6) HB3 TRP 88 - HB2 ARG 89 poor 16 44 100 37 4.4-6.4 7017/8934=22...(3) HB3 TRP 88 - HB3 ARG 89 lone 9 47 100 18 4.5-6.5 2839/11699=10...(3) HE3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.7-13.2 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.4-12.2 HE2 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.5-12.5 HE2 LYS 86 - HB3 ARG 89 far 0 47 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.22 A): 3 out of 9 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.4-4.5 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.6-4.9 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 51 100 80 64 4.0-7.0 7017/8934=32...(6) HB3 TRP 88 - HB2 ARG 89 poor 17 44 100 39 4.4-6.4 7017/8934=23...(3) HB3 TRP 88 - HB3 ARG 89 lone 9 46 100 19 4.5-6.5 2839/11699=11...(3) HE3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.7-13.2 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.4-12.2 HE2 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.5-12.5 HE2 LYS 86 - HB3 ARG 89 far 0 47 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (7.55, 2.18, 28.31 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.6-3.9 4.0=100 H TRP 88 + HB3 LYS 86 OK 70 87 100 81 4.2-5.2 7008/6993=41...(7) H LEU 95 - HB2 GLN 25 far 0 63 0 - 6.4-13.0 H ILE 91 - HB3 LYS 86 far 0 71 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (3.93, 2.18, 28.31 ppm; 3.63 A): 4 out of 8 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-3.0 2.3=100 HA LEU 29 + HB2 GLN 25 OK 21 74 40 73 2.0-10.5 372/8875=14, 343=14...(13) HA3 GLY 94 - HB2 GLN 25 far 0 50 0 - 6.3-15.1 HA PHE 106 - HB3 LYS 86 far 0 68 0 - 7.0-10.1 HA TYR 112 - HB2 GLN 25 far 0 56 0 - 8.0-16.8 HA ALA 60 - HB2 GLN 25 far 0 50 0 - 10.0-17.5 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.92, 2.18, 28.31 ppm; 2.95 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 + HG2 PRO 129 OK 27 65 65 65 1.9-5.6 3951/2.3=17, ~4384=8...(18) HG3 PRO 12 - HB2 GLN 25 far 8 76 10 - 4.2-21.0 HB3 GLU 122 - HG2 PRO 129 far 4 39 10 - 4.1-8.9 HB2 GLN 62 - HB2 GLN 25 far 0 73 0 - 4.5-11.8 HB2 LYS 24 - HB2 GLN 25 far 0 65 0 - 4.7-7.4 HB3 ARG 89 - HB3 LYS 86 far 0 90 0 - 5.2-8.9 HB2 ARG 89 - HB3 LYS 86 far 0 89 0 - 5.4-7.9 HB3 LEU 69 - HB2 GLN 25 far 0 72 0 - 5.6-15.1 HG2 PRO 12 - HB2 GLN 25 far 0 73 0 - 5.6-19.5 HB3 LEU 132 - HG2 PRO 129 far 0 63 0 - 6.0-8.9 HB2 MET 59 - HB2 GLN 25 far 0 78 0 - 6.6-15.9 QE MET 68 - HB2 GLN 25 far 0 74 0 - 7.3-11.8 HB3 GLN 111 - HB2 GLN 25 far 0 62 0 - 7.8-16.7 HG13 ILE 83 - HB3 LYS 86 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (2.18, 2.18, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HB2 GLN 25 + HB2 GLN 25 OK 68 68 - 100 HG2 PRO 129 + HG2 PRO 129 OK 65 65 - 100 Peak 2696 from cnoeabs.peaks (1.39, 2.18, 28.31 ppm; 3.51 A): 1 out of 12 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 LEU 39 - HB2 GLN 25 far 3 68 5 - 4.7-12.3 HB2 ARG 35 - HB2 GLN 25 far 3 68 5 - 4.7-11.2 HG2 LYS 24 - HB2 GLN 25 far 3 56 5 - 4.7-8.3 HG2 LYS 36 - HB2 GLN 25 far 0 56 0 - 6.0-16.4 HB2 LEU 69 - HB2 GLN 25 far 0 76 0 - 6.3-13.5 HG2 ARG 49 - HG2 PRO 129 far 0 65 0 - 6.8-12.1 HB2 ARG 109 - HB3 LYS 86 far 0 97 0 - 7.2-10.5 HB VAL 82 - HB3 LYS 86 far 0 85 0 - 7.3-9.1 HG LEU 132 - HG2 PRO 129 far 0 58 0 - 7.7-10.9 HG LEU 116 - HB2 GLN 25 far 0 71 0 - 8.2-16.5 HG3 LYS 93 - HB2 GLN 25 far 0 50 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (1.47, 2.18, 28.31 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 LEU 29 - HB2 GLN 25 poor 18 60 35 88 2.5-10.6 ~9778=14, 3.2/8875=13...(31) HB3 LEU 66 - HB2 GLN 25 far 9 63 15 - 4.7-11.6 HG LEU 126 - HG2 PRO 129 far 0 65 0 - 7.9-10.9 QB ALA 134 - HG2 PRO 129 far 0 60 0 - 8.4-10.0 HB2 LYS 76 - HB3 LYS 86 far 0 97 0 - 8.8-10.4 HG13 ILE 101 - HB2 GLN 25 far 0 54 0 - 9.6-20.0 HB3 LYS 123 - HG2 PRO 129 far 0 52 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.70, 2.18, 28.31 ppm; 3.51 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.5-3.8 3.5=100 HG LEU 26 + HB2 GLN 25 OK 20 71 35 81 3.4-8.0 11455/9873=19...(24) HG LEU 66 - HB2 GLN 25 far 5 52 10 - 4.6-13.1 HB3 LEU 95 - HB2 GLN 25 far 4 78 5 - 4.5-14.3 HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 5.1-10.1 HB2 LYS 85 - HB3 LYS 86 far 0 100 0 - 5.4-6.0 HG LEU 97 - HB2 GLN 25 far 0 63 0 - 5.6-15.9 HB3 ARG 144 - HB3 LYS 86 far 0 60 0 - 6.9-26.4 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 7.1-10.8 HB ILE 58 - HB2 GLN 25 far 0 78 0 - 9.0-16.7 HD2 LYS 93 - HB2 GLN 25 far 0 52 0 - 9.2-18.5 HB3 GLU 81 - HB3 LYS 86 far 0 68 0 - 9.5-11.8 Violated in 9 structures by 0.04 A. Peak 2699 from cnoeabs.peaks (1.80, 2.18, 28.31 ppm; 3.48 A): 1 out of 15 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.6-4.0 3.5=100 HG LEU 39 - HB2 GLN 25 far 2 42 5 - 4.2-11.4 HB3 LYS 24 - HB2 GLN 25 far 0 78 0 - 5.0-7.6 HB3 ARG 145 - HB3 LYS 86 far 0 98 0 - 5.1-24.3 HD3 LYS 36 - HB2 GLN 25 far 0 56 0 - 5.4-14.0 HB3 MET 59 - HB2 GLN 25 far 0 52 0 - 5.4-14.3 HG2 PRO 57 - HB2 GLN 25 far 0 63 0 - 5.6-17.3 HD2 LYS 34 - HB2 GLN 25 far 0 75 0 - 5.9-14.4 HD3 LYS 34 - HB2 GLN 25 far 0 75 0 - 6.0-14.8 HB3 MET 68 - HB2 GLN 25 far 0 52 0 - 6.5-11.2 HB3 ARG 55 - HB2 GLN 25 far 0 46 0 - 7.2-16.5 HG LEU 72 - HB2 GLN 25 far 0 65 0 - 9.1-15.9 HB2 MET 11 - HB2 GLN 25 far 0 66 0 - 9.4-22.5 HB2 ARG 124 - HG2 PRO 129 far 0 66 0 - 9.4-13.6 HB3 LEU 72 - HB2 GLN 25 far 0 75 0 - 9.9-15.5 Violated in 20 structures by 0.31 A. Peak 2700 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.36 A): 5 out of 11 assignments used, quality = 1.00: * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-5.3 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 40 100 60 68 4.9-8.0 4.0/2692=31, 2678/3.0=20...(6) HB2 TYR 27 + HB2 GLN 25 OK 37 77 60 79 4.9-8.1 2.6/11462=37, 3.9/210=19...(13) HB3 ASP 65 + HB2 GLN 25 OK 21 52 85 48 1.8-8.5 11367/2.9=13...(9) HD3 ARG 49 - HG2 PRO 129 poor 14 56 25 - 5.3-11.0 HB3 ASP 30 - HB2 GLN 25 far 12 78 15 - 3.8-12.7 HB2 PHE 67 - HB2 GLN 25 far 5 52 10 - 5.7-11.6 HA TYR 119 - HG2 PRO 129 poor 5 51 40 22 4.8-7.8 ~7465=10, 3989/2694=4...(5) HE3 LYS 34 - HB2 GLN 25 far 4 76 5 - 6.8-16.9 HE2 LYS 34 - HB2 GLN 25 far 4 73 5 - 6.0-16.8 Violated in 0 structures by 0.00 A. Peak 2701 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.47 A): 5 out of 11 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-5.3 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 41 100 60 69 4.9-8.0 4.0/2692=32, 2678/3.0=21...(6) HB2 TYR 27 + HB2 GLN 25 OK 37 77 60 81 4.9-8.1 2.6/11462=38, 3.9/210=20...(13) HB3 ASP 65 + HB2 GLN 25 OK 23 54 85 51 1.8-8.5 11367/2.9=14...(9) HD3 ARG 49 - HG2 PRO 129 poor 14 55 25 - 5.3-11.0 HB3 ASP 30 - HB2 GLN 25 far 12 77 15 - 3.8-12.7 HB2 PHE 67 - HB2 GLN 25 far 8 54 15 - 5.7-11.6 HA TYR 119 - HG2 PRO 129 poor 5 49 45 23 4.8-7.8 ~7465=10, 3989/2694=4...(5) HE3 LYS 34 - HB2 GLN 25 far 4 77 5 - 6.8-16.9 HE2 LYS 34 - HB2 GLN 25 far 4 74 5 - 6.0-16.8 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (7.55, 1.39, 24.82 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.7-4.4 6982=100, 6983/1.8=83...(27) H TRP 88 - HG2 LYS 86 far 0 87 0 - 5.7-6.8 H ILE 91 - HG2 LYS 86 far 0 71 0 - 9.8-11.8 Violated in 1 structures by 0.03 A. Peak 2704 from cnoeabs.peaks (3.93, 1.39, 24.82 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-3.8 2674=97, 2675/1.8=76...(30) HA PHE 106 - HG2 LYS 86 far 0 68 0 - 6.9-10.2 HA2 GLY 143 - HG2 LYS 86 far 0 100 0 - 9.7-22.5 Violated in 3 structures by 0.01 A. Peak 2705 from cnoeabs.peaks (1.92, 1.39, 24.82 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 83 - HG2 LYS 86 far 0 100 0 - 7.0-8.5 HB3 ARG 89 - HG2 LYS 86 far 0 90 0 - 7.5-11.1 HB2 ARG 89 - HG2 LYS 86 far 0 89 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2706 from cnoeabs.peaks (2.18, 1.39, 24.82 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (1.39, 1.39, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 Peak 2708 from cnoeabs.peaks (1.47, 1.39, 24.82 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 76 - HG2 LYS 86 far 0 97 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (1.70, 1.39, 24.82 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 0 100 0 - 5.1-6.6 HB3 ARG 144 - HG2 LYS 86 far 0 60 0 - 5.9-24.9 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 6.9-11.1 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 7.3-12.3 HB3 GLU 81 - HG2 LYS 86 far 0 68 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (1.80, 1.39, 24.82 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HG2 LYS 86 far 0 98 0 - 5.0-23.0 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (3.06, 1.39, 24.82 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=100 HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (3.06, 1.39, 24.82 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (7.55, 1.47, 24.82 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.4-4.5 6983=100, 6982/1.8=85...(21) H TRP 88 - HG3 LYS 86 far 0 87 0 - 6.2-6.7 Violated in 19 structures by 0.57 A. Peak 2715 from cnoeabs.peaks (3.93, 1.47, 24.82 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.6-3.9 2675=100, 2704/1.8=75...(28) HA PHE 106 - HG3 LYS 86 far 0 68 0 - 6.2-9.7 HA2 GLY 143 - HG3 LYS 86 far 0 100 0 - 8.4-22.0 Violated in 16 structures by 0.07 A. Peak 2716 from cnoeabs.peaks (1.92, 1.47, 24.82 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 89 - HG3 LYS 86 far 0 90 0 - 7.3-11.3 HG13 ILE 83 - HG3 LYS 86 far 0 100 0 - 7.6-8.6 HB2 ARG 89 - HG3 LYS 86 far 0 89 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (2.18, 1.47, 24.82 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (1.39, 1.47, 24.82 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG3 LYS 86 far 0 97 0 - 6.5-9.8 HB VAL 82 - HG3 LYS 86 far 0 85 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.47, 1.47, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 2720 from cnoeabs.peaks (1.70, 1.47, 24.82 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ARG 144 - HG3 LYS 86 far 6 60 10 - 4.5-24.8 HB2 LYS 85 - HG3 LYS 86 far 5 100 5 - 5.0-7.2 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 6.5-10.8 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 6.9-12.3 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (1.80, 1.47, 24.82 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HG3 LYS 86 far 15 98 15 - 3.7-22.8 Violated in 0 structures by 0.00 A. Peak 2722 from cnoeabs.peaks (3.06, 1.47, 24.82 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2723 from cnoeabs.peaks (3.06, 1.47, 24.82 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (8.12, 1.47, 24.82 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HG3 LYS 86 OK 100 100 100 100 5.3-6.0 6988/6983=89...(13) H SER 138 - HG3 LYS 86 far 0 68 0 - 9.7-14.4 Violated in 20 structures by 0.59 A. Peak 2725 from cnoeabs.peaks (7.55, 1.70, 29.40 ppm; 4.13 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-2.8 2736/1.8=79, 6982/3.0=76...(29) H TRP 88 + HD2 LYS 86 OK 61 87 100 71 4.8-5.5 7008/11563=34...(4) H ILE 91 - HD2 LYS 86 far 0 71 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (3.93, 1.70, 29.40 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.9-2.5 2676=92, 2737/1.8=88...(38) HA PHE 106 - HD2 LYS 86 far 10 68 15 - 5.0-7.7 HA2 GLY 143 - HD2 LYS 86 far 0 100 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (1.92, 1.70, 29.40 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.6-3.1 1.8/2728=64, 2738/1.8=62...(47) HG13 ILE 83 - HD2 LYS 86 far 0 100 0 - 4.7-5.9 HB3 ARG 89 - HD2 LYS 86 far 0 90 0 - 7.7-11.2 HB2 ARG 89 - HD2 LYS 86 far 0 89 0 - 8.0-10.3 HB ILE 136 - HD2 LYS 86 far 0 100 0 - 8.8-13.2 HB2 ARG 140 - HD2 LYS 86 far 0 97 0 - 9.7-16.3 HB3 ARG 140 - HD2 LYS 86 far 0 73 0 - 9.9-17.3 Violated in 5 structures by 0.02 A. Peak 2728 from cnoeabs.peaks (2.18, 1.70, 29.40 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 3.5-3.8 1.8/2727=72, 3.5=69...(49) HB2 MET 113 - HD2 LYS 86 far 0 93 0 - 9.7-14.9 Violated in 20 structures by 0.51 A. Peak 2729 from cnoeabs.peaks (1.39, 1.70, 29.40 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 109 - HD2 LYS 86 far 10 97 10 - 4.1-7.5 HB VAL 82 - HD2 LYS 86 far 0 85 0 - 5.4-7.6 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (1.47, 1.70, 29.40 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LYS 76 - HD2 LYS 86 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (1.70, 1.70, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 Peak 2732 from cnoeabs.peaks (1.80, 1.70, 29.40 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 145 - HD2 LYS 86 far 0 98 0 - 4.8-21.6 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (3.06, 1.70, 29.40 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.2-7.6 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (3.06, 1.70, 29.40 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.2-7.6 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (7.55, 1.80, 29.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.0-4.4 6985=84, 6982/3.0=74...(27) H TRP 88 - HD3 LYS 86 far 0 87 0 - 5.6-6.4 H ILE 91 - HD3 LYS 86 far 0 71 0 - 10.0-11.3 Violated in 7 structures by 0.06 A. Peak 2737 from cnoeabs.peaks (3.93, 1.80, 29.40 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.9-3.3 2677=86, 3.0/2739=72...(38) HA PHE 106 - HD3 LYS 86 far 10 68 15 - 4.0-9.4 HA2 GLY 143 - HD3 LYS 86 far 0 100 0 - 8.5-20.0 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (1.92, 1.80, 29.40 ppm; 3.16 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.8 2727/1.8=74, 3.5=74...(45) HG13 ILE 83 - HD3 LYS 86 far 0 100 0 - 5.7-6.7 HB3 ARG 89 - HD3 LYS 86 far 0 90 0 - 8.1-11.9 HB2 ARG 89 - HD3 LYS 86 far 0 89 0 - 8.8-10.6 HB3 ARG 140 - HD3 LYS 86 far 0 73 0 - 9.4-17.3 HB ILE 136 - HD3 LYS 86 far 0 100 0 - 9.4-13.6 HB2 ARG 140 - HD3 LYS 86 far 0 97 0 - 9.5-16.3 Violated in 13 structures by 0.37 A. Peak 2739 from cnoeabs.peaks (2.18, 1.80, 29.40 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.6-4.0 2699=68, 2728/1.8=68...(48) Violated in 20 structures by 0.73 A. Peak 2740 from cnoeabs.peaks (1.39, 1.80, 29.40 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 109 - HD3 LYS 86 far 0 97 0 - 4.6-8.7 HB VAL 82 - HD3 LYS 86 far 0 85 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (1.47, 1.80, 29.40 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 76 - HD3 LYS 86 far 0 97 0 - 9.0-12.3 QB ALA 134 - HD3 LYS 86 far 0 97 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (1.70, 1.80, 29.40 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HD3 LYS 86 far 0 60 0 - 4.2-22.7 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 4.4-9.6 HB2 LYS 85 - HD3 LYS 86 far 0 100 0 - 5.1-8.1 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 7.9-12.2 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (1.80, 1.80, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 Peak 2744 from cnoeabs.peaks (3.06, 1.80, 29.40 ppm; 3.07 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 5.7-8.8 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (3.06, 1.80, 29.40 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 5.7-8.8 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.8-5.0 2736/3.0=70, 6982/3.9=69...(27) H LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.0-5.1 2736/3.0=70, 6982/3.9=69...(26) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.1-8.1 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.1-7.9 H LEU 95 - HB3 ASP 30 far 0 82 0 - 7.7-15.1 H LEU 95 - HE2 LYS 34 far 0 51 0 - 8.4-20.4 H LEU 95 - HE3 LYS 34 far 0 58 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 2748 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 4.54 A): 3 out of 14 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.0 2737/3.0=78, 2726/3.0=70...(40) HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.2-5.0 2737/3.0=78, 2726/3.0=70...(40) HA LEU 29 + HB3 ASP 30 OK 39 93 85 50 4.2-6.4 10848/1.8=23...(7) HA3 GLY 94 - HB3 ASP 30 far 7 67 10 - 5.3-14.5 HA LEU 29 - HE2 LYS 34 far 6 61 10 - 5.2-16.0 HA PHE 106 - HE3 LYS 86 far 3 68 5 - 5.2-9.7 HA PHE 106 - HE2 LYS 86 far 3 68 5 - 6.0-9.4 HA LEU 29 - HE3 LYS 34 far 0 68 0 - 6.3-15.8 HA3 GLY 94 - HE2 LYS 34 far 0 40 0 - 7.5-21.4 HA2 GLY 143 - HE3 LYS 86 far 0 100 0 - 8.0-20.1 HA TYR 112 - HE3 LYS 34 far 0 51 0 - 8.5-20.1 HA2 GLY 143 - HE2 LYS 86 far 0 100 0 - 8.6-20.4 HA3 GLY 94 - HE3 LYS 34 far 0 46 0 - 8.6-20.7 HA TYR 112 - HE2 LYS 34 far 0 45 0 - 9.1-20.4 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 3.95 A): 2 out of 31 assignments used, quality = 1.00: * HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.6-4.9 2727/3.0=77, 2738/3.0=73...(42) HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.4-4.5 2727/3.0=77, 2738/3.0=73...(42) QE MET 68 - HE2 LYS 34 poor 18 61 30 - 3.7-15.0 QE MET 68 - HE3 LYS 34 poor 14 68 20 - 3.7-14.9 QE MET 68 - HB3 ASP 30 poor 13 93 40 34 2.7-11.6 8450=22, 3.3/8446=6...(5) HB2 LYS 24 - HB3 ASP 30 far 8 84 10 - 2.3-13.2 HB2 LYS 24 - HE3 LYS 34 far 3 59 5 - 4.8-18.4 HB2 LYS 24 - HE2 LYS 34 far 3 53 5 - 3.3-17.7 HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 5.7-8.4 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 5.7-7.9 HB3 LEU 69 - HE2 LYS 34 far 0 59 0 - 6.5-19.0 HB3 LEU 69 - HE3 LYS 34 far 0 66 0 - 7.2-18.7 HB2 ARG 140 - HE2 LYS 86 far 0 97 0 - 7.9-15.9 HB ILE 136 - HE3 LYS 86 far 0 100 0 - 8.2-14.0 HB3 ARG 140 - HE2 LYS 86 far 0 73 0 - 8.2-17.1 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 8.2-15.7 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 8.4-15.7 HG3 PRO 12 - HB3 ASP 30 far 0 95 0 - 8.5-28.9 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 8.5-13.1 HB3 ARG 89 - HE3 LYS 86 far 0 90 0 - 8.7-13.2 HB3 GLU 122 - HE3 LYS 34 far 0 44 0 - 8.7-27.7 HB3 LYS 93 - HB3 ASP 30 far 0 65 0 - 8.9-18.7 HB3 GLU 122 - HE2 LYS 34 far 0 39 0 - 8.9-27.2 HB2 ARG 140 - HE3 LYS 86 far 0 96 0 - 9.0-16.5 HB3 ARG 140 - HE3 LYS 86 far 0 73 0 - 9.3-17.6 HB2 GLN 62 - HB3 ASP 30 far 0 92 0 - 9.3-19.7 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.4-12.2 HB2 ARG 89 - HE2 LYS 86 far 0 89 0 - 9.5-12.5 HG2 PRO 12 - HB3 ASP 30 far 0 92 0 - 9.6-27.2 HB3 LEU 69 - HB3 ASP 30 far 0 91 0 - 9.7-18.7 HB3 ARG 89 - HE2 LYS 86 far 0 90 0 - 10.0-13.4 Violated in 7 structures by 0.04 A. Peak 2750 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 3.99 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.4-5.4 2739/3.0=76, 2728/3.0=76...(45) HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-5.3 2739/3.0=76, 2728/3.0=76...(45) HG LEU 29 + HB3 ASP 30 OK 25 70 60 60 2.2-7.4 6133/3.8=19, ~10536=14...(8) HG LEU 29 - HE3 LYS 34 poor 19 48 40 - 3.6-15.2 HG LEU 29 - HE2 LYS 34 poor 15 42 35 - 3.4-14.8 HB2 GLN 25 - HB3 ASP 30 far 9 87 10 - 3.8-12.7 HB2 GLN 25 - HE2 LYS 34 far 0 56 0 - 6.0-16.8 HG2 GLU 75 - HE3 LYS 34 far 0 58 0 - 6.1-24.8 HB2 GLN 25 - HE3 LYS 34 far 0 62 0 - 6.8-16.9 HG2 GLU 75 - HE2 LYS 34 far 0 51 0 - 7.4-24.9 HG2 GLU 75 - HB3 ASP 30 far 0 82 0 - 7.6-19.4 HB2 MET 113 - HE2 LYS 86 far 0 93 0 - 9.3-15.8 Violated in 9 structures by 0.06 A. Peak 2751 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 25 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=59, 1.8/2752=30...(33) HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=59, 1.8/2752=30...(33) HB2 ARG 35 - HE2 LYS 34 poor 19 56 35 - 3.0-8.8 HB2 ARG 35 - HE3 LYS 34 poor 16 62 25 - 2.8-8.7 HG2 LYS 24 - HB3 ASP 30 far 4 74 5 - 4.7-14.8 HG2 LYS 24 - HE3 LYS 34 far 3 51 5 - 3.7-18.0 HG2 LYS 24 - HE2 LYS 34 far 2 45 5 - 2.5-17.4 HB2 ARG 35 - HB3 ASP 30 far 0 87 0 - 4.8-10.5 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 5.4-9.5 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 5.6-9.0 HB2 LEU 69 - HE3 LYS 34 far 0 70 0 - 6.8-18.9 HB3 LEU 39 - HE3 LYS 34 far 0 62 0 - 6.8-14.2 HB2 LEU 69 - HE2 LYS 34 far 0 63 0 - 7.3-19.3 HG LEU 116 - HE3 LYS 34 far 0 65 0 - 7.6-20.5 HB3 LEU 39 - HE2 LYS 34 far 0 56 0 - 7.6-14.0 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 7.7-10.2 HG3 LYS 93 - HB3 ASP 30 far 0 67 0 - 7.7-16.7 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 7.7-10.0 HG LEU 116 - HE2 LYS 34 far 0 58 0 - 7.8-20.5 HG2 LYS 36 - HE2 LYS 34 far 0 45 0 - 7.8-12.4 HG2 LYS 36 - HE3 LYS 34 far 0 51 0 - 7.9-13.2 HG2 LYS 36 - HB3 ASP 30 far 0 74 0 - 9.0-16.2 HB3 LEU 39 - HB3 ASP 30 far 0 87 0 - 9.1-15.7 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.1-17.2 HG3 LYS 93 - HE2 LYS 34 far 0 40 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 3 out of 14 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=67, 1.8/2751=38...(35) HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=67, 1.8/2751=38...(35) HB3 LEU 29 + HB3 ASP 30 OK 20 79 45 57 3.4-6.8 6132/3.8=32, ~10848=9...(8) HB3 LEU 29 - HE2 LYS 34 far 7 48 15 - 2.3-14.8 HB3 LYS 123 - HE3 LYS 34 far 6 58 10 - 1.9-24.3 HB3 LEU 29 - HE3 LYS 34 far 5 55 10 - 3.6-14.4 HB3 LYS 123 - HE2 LYS 34 far 5 51 10 - 2.5-23.7 HB3 LEU 66 - HE3 LYS 34 far 3 58 5 - 3.2-16.9 HB3 LEU 66 - HE2 LYS 34 far 3 51 5 - 4.2-16.8 HG LEU 126 - HE2 LYS 34 far 0 64 0 - 6.9-28.9 HG LEU 126 - HE3 LYS 34 far 0 71 0 - 8.6-29.1 QB ALA 134 - HE2 LYS 86 far 0 97 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 96 0 - 9.3-12.2 HB3 LEU 66 - HB3 ASP 30 far 0 82 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (1.70, 3.06, 42.25 ppm; 2.82 A): 2 out of 24 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-3.0 3.0=87, 3.0/2751=19...(35) HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.2-3.0 3.0=87, 3.0/2751=19...(34) HB3 ARG 144 - HE2 LYS 86 poor 12 60 20 - 3.1-22.7 HB3 ARG 144 - HE3 LYS 86 far 6 60 10 - 2.6-22.7 HG LEU 26 - HE2 LYS 34 far 3 58 5 - 3.6-15.6 HG LEU 26 - HE3 LYS 34 far 0 65 0 - 4.6-16.0 HG LEU 66 - HE3 LYS 34 far 0 48 0 - 5.2-15.5 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 5.8-10.3 HG LEU 66 - HE2 LYS 34 far 0 42 0 - 5.9-15.6 HB3 ARG 109 - HE3 LYS 86 far 0 80 0 - 5.9-9.9 HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.6-8.4 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.8-8.0 HD2 LYS 93 - HB3 ASP 30 far 0 70 0 - 7.1-17.8 HB3 LEU 95 - HE3 LYS 34 far 0 72 0 - 7.1-21.3 HB3 LEU 95 - HE2 LYS 34 far 0 65 0 - 7.4-21.9 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 7.6-15.3 HG LEU 26 - HB3 ASP 30 far 0 90 0 - 8.3-12.9 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 8.6-14.4 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.6-16.6 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.1-16.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.7-12.5 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.7-14.6 HG LEU 97 - HE3 LYS 34 far 0 58 0 - 9.8-22.0 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2754 from cnoeabs.peaks (1.80, 3.06, 42.25 ppm; 3.21 A): 6 out of 32 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 62 62 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 62 62 100 100 2.2-3.0 2.9=100 HB3 ARG 145 - HE3 LYS 86 far 15 98 15 - 2.9-20.9 HB3 ARG 145 - HE2 LYS 86 far 10 98 10 - 2.2-20.2 HB3 LYS 24 - HB3 ASP 30 far 10 96 10 - 3.2-14.0 HD3 LYS 34 - HB3 ASP 30 far 5 94 5 - 4.4-11.9 HB2 ARG 124 - HE2 LYS 34 far 3 65 5 - 3.2-27.5 HB3 LYS 24 - HE2 LYS 34 far 3 64 5 - 4.6-17.0 HB3 MET 68 - HE2 LYS 34 far 2 42 5 - 3.3-16.1 HG LEU 39 - HE2 LYS 34 far 0 34 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 72 0 - 5.0-27.7 HB3 MET 68 - HE3 LYS 34 far 0 48 0 - 5.0-15.7 HD3 LYS 36 - HE2 LYS 34 far 0 45 0 - 5.1-11.2 HB3 MET 68 - HB3 ASP 30 far 0 70 0 - 5.5-14.4 HG LEU 39 - HE3 LYS 34 far 0 38 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 51 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 94 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 84 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 6.1-19.1 HB3 LYS 24 - HE3 LYS 34 far 0 72 0 - 6.1-17.8 HB3 LEU 72 - HE3 LYS 34 far 0 69 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 53 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 59 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 74 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 62 0 - 8.7-22.0 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.7-17.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 70 70 - 100 HE2 LYS 34 + HE2 LYS 34 OK 60 60 - 100 Peak 2756 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 71 71 - 100 HE2 LYS 34 + HE2 LYS 34 OK 61 61 - 100 Reference assignment not found: HE3 LYS 86 - HE2 LYS 86 Peak 2758 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.0-5.1 2736/3.0=70, 6982/3.9=69...(26) H LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.8-5.0 2736/3.0=70, 6982/3.9=69...(27) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.1-8.1 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.1-7.9 H LEU 95 - HB3 ASP 30 far 0 82 0 - 7.7-15.1 H LEU 95 - HE2 LYS 34 far 0 53 0 - 8.4-20.4 H LEU 95 - HE3 LYS 34 far 0 59 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 2759 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 4.54 A): 3 out of 14 assignments used, quality = 1.00: * HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.2-5.0 2737/3.0=78, 2726/3.0=70...(40) HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.0 2737/3.0=78, 2726/3.0=70...(40) HA LEU 29 + HB3 ASP 30 OK 39 92 85 50 4.2-6.4 10848/1.8=23...(7) HA3 GLY 94 - HB3 ASP 30 far 7 66 10 - 5.3-14.5 HA LEU 29 - HE2 LYS 34 far 6 63 10 - 5.2-16.0 HA PHE 106 - HE3 LYS 86 far 3 68 5 - 5.2-9.7 HA PHE 106 - HE2 LYS 86 far 3 68 5 - 6.0-9.4 HA LEU 29 - HE3 LYS 34 far 0 69 0 - 6.3-15.8 HA3 GLY 94 - HE2 LYS 34 far 0 42 0 - 7.5-21.4 HA2 GLY 143 - HE3 LYS 86 far 0 100 0 - 8.0-20.1 HA TYR 112 - HE3 LYS 34 far 0 52 0 - 8.5-20.1 HA2 GLY 143 - HE2 LYS 86 far 0 100 0 - 8.6-20.4 HA3 GLY 94 - HE3 LYS 34 far 0 47 0 - 8.6-20.7 HA TYR 112 - HE2 LYS 34 far 0 47 0 - 9.1-20.4 Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 3.95 A): 2 out of 31 assignments used, quality = 1.00: * HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.4-4.5 2727/3.0=77, 2738/3.0=73...(42) HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.6-4.9 2727/3.0=77, 2738/3.0=73...(42) QE MET 68 - HE2 LYS 34 poor 19 63 30 - 3.7-15.0 QE MET 68 - HE3 LYS 34 poor 14 69 20 - 3.7-14.9 QE MET 68 - HB3 ASP 30 poor 12 92 40 34 2.7-11.6 8450=22, 3.3/8446=6...(5) HB2 LYS 24 - HB3 ASP 30 far 8 83 10 - 2.3-13.2 HB2 LYS 24 - HE3 LYS 34 far 3 61 5 - 4.8-18.4 HB2 LYS 24 - HE2 LYS 34 far 3 55 5 - 3.3-17.7 HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 5.7-8.4 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 5.7-7.9 HB3 LEU 69 - HE2 LYS 34 far 0 61 0 - 6.5-19.0 HB3 LEU 69 - HE3 LYS 34 far 0 67 0 - 7.2-18.7 HB2 ARG 140 - HE2 LYS 86 far 0 96 0 - 7.9-15.9 HB ILE 136 - HE3 LYS 86 far 0 100 0 - 8.2-14.0 HB3 ARG 140 - HE2 LYS 86 far 0 73 0 - 8.2-17.1 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 8.2-15.7 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 8.4-15.7 HG3 PRO 12 - HB3 ASP 30 far 0 94 0 - 8.5-28.9 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 8.5-13.1 HB3 ARG 89 - HE3 LYS 86 far 0 90 0 - 8.7-13.2 HB3 GLU 122 - HE3 LYS 34 far 0 45 0 - 8.7-27.7 HB3 LYS 93 - HB3 ASP 30 far 0 64 0 - 8.9-18.7 HB3 GLU 122 - HE2 LYS 34 far 0 40 0 - 8.9-27.2 HB2 ARG 140 - HE3 LYS 86 far 0 97 0 - 9.0-16.5 HB3 ARG 140 - HE3 LYS 86 far 0 73 0 - 9.3-17.6 HB2 GLN 62 - HB3 ASP 30 far 0 91 0 - 9.3-19.7 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.4-12.2 HB2 ARG 89 - HE2 LYS 86 far 0 89 0 - 9.5-12.5 HG2 PRO 12 - HB3 ASP 30 far 0 91 0 - 9.6-27.2 HB3 LEU 69 - HB3 ASP 30 far 0 90 0 - 9.7-18.7 HB3 ARG 89 - HE2 LYS 86 far 0 90 0 - 10.0-13.4 Violated in 7 structures by 0.04 A. Peak 2761 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 3.99 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-5.3 2739/3.0=76, 2728/3.0=76...(45) HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.4-5.4 2739/3.0=76, 2728/3.0=76...(45) HG LEU 29 + HB3 ASP 30 OK 25 69 60 60 2.2-7.4 6133/3.8=19, ~10536=14...(8) HG LEU 29 - HE3 LYS 34 poor 19 49 40 - 3.6-15.2 HG LEU 29 - HE2 LYS 34 poor 15 44 35 - 3.4-14.8 HB2 GLN 25 - HB3 ASP 30 far 9 87 10 - 3.8-12.7 HB2 GLN 25 - HE2 LYS 34 far 0 58 0 - 6.0-16.8 HG2 GLU 75 - HE3 LYS 34 far 0 59 0 - 6.1-24.8 HB2 GLN 25 - HE3 LYS 34 far 0 64 0 - 6.8-16.9 HG2 GLU 75 - HE2 LYS 34 far 0 53 0 - 7.4-24.9 HG2 GLU 75 - HB3 ASP 30 far 0 82 0 - 7.6-19.4 HB2 MET 113 - HE2 LYS 86 far 0 93 0 - 9.3-15.8 Violated in 9 structures by 0.06 A. Peak 2762 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 25 assignments used, quality = 1.00: * HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=59, 1.8/2752=30...(33) HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=59, 1.8/2752=30...(33) HB2 ARG 35 - HE3 LYS 34 poor 16 64 25 - 2.8-8.7 HB2 ARG 35 - HE2 LYS 34 poor 8 58 35 42 3.0-8.8 10797/7.2=9, 596/2.9=6...(15) HG2 LYS 24 - HB3 ASP 30 far 4 73 5 - 4.7-14.8 HG2 LYS 24 - HE3 LYS 34 far 3 52 5 - 3.7-18.0 HG2 LYS 24 - HE2 LYS 34 far 2 47 5 - 2.5-17.4 HB2 ARG 35 - HB3 ASP 30 far 0 87 0 - 4.8-10.5 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 5.4-9.5 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 5.6-9.0 HB2 LEU 69 - HE3 LYS 34 far 0 71 0 - 6.8-18.9 HB3 LEU 39 - HE3 LYS 34 far 0 64 0 - 6.8-14.2 HB2 LEU 69 - HE2 LYS 34 far 0 65 0 - 7.3-19.3 HG LEU 116 - HE3 LYS 34 far 0 66 0 - 7.6-20.5 HB3 LEU 39 - HE2 LYS 34 far 0 58 0 - 7.6-14.0 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 7.7-10.2 HG3 LYS 93 - HB3 ASP 30 far 0 66 0 - 7.7-16.7 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 7.7-10.0 HG LEU 116 - HE2 LYS 34 far 0 60 0 - 7.8-20.5 HG2 LYS 36 - HE2 LYS 34 far 0 47 0 - 7.8-12.4 HG2 LYS 36 - HE3 LYS 34 far 0 52 0 - 7.9-13.2 HG2 LYS 36 - HB3 ASP 30 far 0 73 0 - 9.0-16.2 HB3 LEU 39 - HB3 ASP 30 far 0 87 0 - 9.1-15.7 HB2 LEU 69 - HB3 ASP 30 far 0 94 0 - 9.1-17.2 HG3 LYS 93 - HE2 LYS 34 far 0 42 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=68, 1.8/2751=38...(35) HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=68, 1.8/2751=38...(35) HB3 LEU 29 - HB3 ASP 30 poor 20 78 45 57 3.4-6.8 6132/3.8=32, ~10848=9...(8) HB3 LEU 29 - HE2 LYS 34 far 8 50 15 - 2.3-14.8 HB3 LYS 123 - HE3 LYS 34 far 6 59 10 - 1.9-24.3 HB3 LEU 29 - HE3 LYS 34 far 6 56 10 - 3.6-14.4 HB3 LYS 123 - HE2 LYS 34 far 5 53 10 - 2.5-23.7 HB3 LEU 66 - HE3 LYS 34 far 3 59 5 - 3.2-16.9 HB3 LEU 66 - HE2 LYS 34 far 3 53 5 - 4.2-16.8 HG LEU 126 - HE2 LYS 34 far 0 66 0 - 6.9-28.9 HG LEU 126 - HE3 LYS 34 far 0 72 0 - 8.6-29.1 QB ALA 134 - HE2 LYS 86 far 0 96 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 97 0 - 9.3-12.2 HB3 LEU 66 - HB3 ASP 30 far 0 82 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (1.70, 3.06, 42.25 ppm; 2.82 A): 2 out of 24 assignments used, quality = 1.00: HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-3.0 3.0=87, 3.0/2751=19...(35) * HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.2-3.0 3.0=87, 3.0/2751=19...(34) HB3 ARG 144 - HE2 LYS 86 poor 12 60 20 - 3.1-22.7 HB3 ARG 144 - HE3 LYS 86 far 6 60 10 - 2.6-22.7 HG LEU 26 - HE2 LYS 34 far 3 60 5 - 3.6-15.6 HG LEU 26 - HE3 LYS 34 far 0 66 0 - 4.6-16.0 HG LEU 66 - HE3 LYS 34 far 0 49 0 - 5.2-15.5 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 5.8-10.3 HG LEU 66 - HE2 LYS 34 far 0 44 0 - 5.9-15.6 HB3 ARG 109 - HE3 LYS 86 far 0 81 0 - 5.9-9.9 HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.6-8.4 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.8-8.0 HD2 LYS 93 - HB3 ASP 30 far 0 69 0 - 7.1-17.8 HB3 LEU 95 - HE3 LYS 34 far 0 73 0 - 7.1-21.3 HB3 LEU 95 - HE2 LYS 34 far 0 67 0 - 7.4-21.9 HB3 LEU 95 - HB3 ASP 30 far 0 96 0 - 7.6-15.3 HG LEU 26 - HB3 ASP 30 far 0 89 0 - 8.3-12.9 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 8.6-14.4 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.6-16.6 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.1-16.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.7-12.5 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.7-14.6 HG LEU 97 - HE3 LYS 34 far 0 59 0 - 9.8-22.0 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2765 from cnoeabs.peaks (1.80, 3.06, 42.25 ppm; 3.21 A): 6 out of 32 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 64 64 100 100 2.2-3.0 2.9=100 HB3 ARG 145 - HE3 LYS 86 far 15 98 15 - 2.9-20.9 HB3 ARG 145 - HE2 LYS 86 far 10 98 10 - 2.2-20.2 HB3 LYS 24 - HB3 ASP 30 far 10 96 10 - 3.2-14.0 HD3 LYS 34 - HB3 ASP 30 far 5 93 5 - 4.4-11.9 HB2 ARG 124 - HE2 LYS 34 far 3 67 5 - 3.2-27.5 HB3 LYS 24 - HE2 LYS 34 far 3 67 5 - 4.6-17.0 HB3 MET 68 - HE2 LYS 34 far 2 44 5 - 3.3-16.1 HG LEU 39 - HE2 LYS 34 far 0 35 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 74 0 - 5.0-27.7 HB3 MET 68 - HE3 LYS 34 far 0 49 0 - 5.0-15.7 HD3 LYS 36 - HE2 LYS 34 far 0 47 0 - 5.1-11.2 HB3 MET 68 - HB3 ASP 30 far 0 69 0 - 5.5-14.4 HG LEU 39 - HE3 LYS 34 far 0 39 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 52 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 93 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 6.1-19.1 HB3 LYS 24 - HE3 LYS 34 far 0 73 0 - 6.1-17.8 HB3 LEU 72 - HE3 LYS 34 far 0 70 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 55 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 61 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 64 0 - 8.7-22.0 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.7-17.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2766 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 96 96 - 100 HE3 LYS 34 + HE3 LYS 34 OK 72 72 - 100 HE2 LYS 34 + HE2 LYS 34 OK 62 62 - 100 Reference assignment not found: HE2 LYS 86 - HE3 LYS 86 Peak 2767 from cnoeabs.peaks (3.06, 3.06, 42.25 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 72 72 - 100 HE2 LYS 34 + HE2 LYS 34 OK 63 63 - 100 Peak 2769 from cnoeabs.peaks (8.12, 4.64, 53.94 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 87 + HA LEU 87 OK 100 100 100 100 2.7-2.9 3.0=100 H ASP 16 + HA ASP 16 OK 58 58 100 100 2.3-2.9 3.0=100 H SER 138 - HA ASN 139 poor 13 25 50 - 5.3-5.4 H HIS 14 - HA ASP 16 far 3 58 5 - 5.0-8.2 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (4.64, 4.64, 53.94 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ASP 16 + HA ASP 16 OK 70 70 - 100 HA ASN 139 + HA ASN 139 OK 42 42 - 100 HA ARG 124 + HA ARG 124 OK 32 32 - 100 Peak 2771 from cnoeabs.peaks (1.61, 4.64, 53.94 ppm; 3.86 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 - HA ASN 139 poor 7 46 60 24 1.8-12.0 10495/3.0=4, 3.0/10362=4...(11) HG2 ARG 144 - HA ASN 139 poor 5 40 60 21 2.4-11.8 3.0/10362=4, ~10493=3...(9) HD2 LYS 24 - HA ASP 16 far 4 71 5 - 4.7-23.0 HD2 LYS 61 - HA ASP 16 far 3 56 5 - 5.2-12.2 HG2 ARG 141 - HA ASN 139 far 0 43 0 - 5.6-8.0 HG3 LYS 34 - HA ARG 124 far 0 39 0 - 6.3-24.3 HD3 LYS 61 - HA ASP 16 far 0 56 0 - 6.4-12.9 HB2 LEU 79 - HA ARG 124 far 0 32 0 - 7.6-11.3 HG LEU 108 - HA LEU 87 far 0 99 0 - 7.7-10.6 HB2 LEU 97 - HA LEU 87 far 0 97 0 - 8.1-14.7 HB3 LEU 26 - HA ARG 124 far 0 32 0 - 8.8-19.7 HB3 LEU 64 - HA ASP 16 far 0 80 0 - 9.5-16.7 HB3 LEU 26 - HA ASP 16 far 0 60 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (1.23, 4.64, 53.94 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 LYS 61 - HA ASP 16 far 2 48 5 - 4.6-12.5 HD3 LYS 123 - HA ARG 124 far 0 38 0 - 5.9-7.3 QG2 THR 99 - HA LEU 87 far 0 68 0 - 7.6-13.9 QG2 THR 107 - HA ASP 16 far 0 71 0 - 8.3-15.1 HB3 LEU 97 - HA LEU 87 far 0 73 0 - 8.8-14.9 HB3 LEU 97 - HA ASP 16 far 0 52 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.30, 4.64, 53.94 ppm; 4.03 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-4.3 2.1/2802=97, 4.3=84...(16) HG13 ILE 58 - HA ASP 16 far 11 74 15 - 4.1-9.8 HG12 ILE 58 - HA ASP 16 far 10 67 15 - 3.8-11.5 HG2 LYS 85 - HA LEU 87 far 8 83 10 - 3.1-8.2 HG3 LYS 24 - HA ASP 16 far 0 80 0 - 6.6-22.4 QB ALA 104 - HA LEU 87 far 0 83 0 - 7.1-9.0 HG12 ILE 83 - HA ASN 139 far 0 46 0 - 7.5-10.6 HG LEU 79 - HA ARG 124 far 0 44 0 - 9.1-14.2 HG2 LYS 85 - HA ASN 139 far 0 33 0 - 9.8-17.6 HG12 ILE 83 - HA LEU 87 far 0 100 0 - 9.9-11.5 Violated in 8 structures by 0.05 A. Peak 2774 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-3.3 2802=100, 2803/3.0=55...(22) QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-4.1 2.1/2802=80, 2810=69...(24) QD2 LEU 108 - HA LEU 87 far 0 81 0 - 6.6-8.5 QD2 LEU 108 - HA ASN 139 far 0 31 0 - 8.0-13.5 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 8.9-16.3 QD1 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-3.3 2802=100, 2803/3.0=55...(22) * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-4.1 2.1/2802=80, 2810=69...(24) QD2 LEU 108 - HA LEU 87 far 0 78 0 - 6.6-8.5 QD2 LEU 108 - HA ASN 139 far 0 30 0 - 8.0-13.5 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 8.9-16.3 QD1 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (7.54, 4.64, 53.94 ppm; 4.11 A): 3 out of 6 assignments used, quality = 1.00: * H TRP 88 + HA LEU 87 OK 100 100 100 100 3.0-3.4 3.6=100 H LYS 86 + HA LEU 87 OK 84 87 100 97 5.1-5.5 6988/3.0=62...(9) H ILE 91 + HA LEU 87 OK 40 99 45 89 4.4-6.0 7048/11690=59...(10) H LYS 86 - HA ASN 139 far 0 35 0 - 7.7-14.9 HD21 ASN 54 - HA ASP 16 far 0 64 0 - 8.2-21.4 H LEU 95 - HA LEU 87 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (8.12, 1.61, 42.32 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.8 4.0=100 H ASP 16 - HB3 LEU 64 far 0 79 0 - 9.2-15.6 H HIS 14 - HB3 LEU 64 far 0 79 0 - 9.3-13.8 H TYR 115 - HB3 LEU 64 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (4.64, 1.61, 42.32 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 62 - HB3 LEU 64 far 0 77 0 - 6.3-8.9 HA GLN 111 - HB3 LEU 64 far 0 99 0 - 7.4-9.2 HA MET 11 - HB3 LEU 64 far 0 69 0 - 8.2-18.5 HA ASP 16 - HB3 LEU 64 far 0 92 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (1.61, 1.61, 42.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 Peak 2780 from cnoeabs.peaks (1.23, 1.61, 42.32 ppm; 3.61 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 + HB3 LEU 64 OK 78 93 100 84 2.9-4.8 10916/3.1=27, 9252=20...(27) HB3 LEU 97 + HB3 LEU 64 OK 50 72 70 99 2.0-9.1 4.8/9131=29, 3204=22...(59) HG12 ILE 101 - HB3 LEU 64 far 0 99 0 - 5.3-9.1 QG2 THR 99 - HB3 LEU 64 far 0 67 0 - 8.4-10.9 QG2 THR 99 - HB2 LEU 87 far 0 68 0 - 9.0-15.3 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (1.30, 1.61, 42.32 ppm; 4.09 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 + HB2 LEU 87 OK 62 83 75 100 2.9-7.4 6973/11672=38...(57) QB ALA 104 - HB3 LEU 64 poor 16 81 20 - 4.1-7.0 HG3 LYS 24 - HB3 LEU 64 far 5 99 5 - 1.6-16.0 HG12 ILE 58 - HB3 LEU 64 far 0 89 0 - 5.9-9.3 HG13 ILE 58 - HB3 LEU 64 far 0 95 0 - 6.6-10.3 HG12 ILE 83 - HB2 LEU 87 far 0 100 0 - 8.2-11.4 QB ALA 104 - HB2 LEU 87 far 0 83 0 - 8.7-10.6 HG LEU 79 - HB2 LEU 87 far 0 99 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (0.71, 1.61, 42.32 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.6 3.2=100 * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 poor 20 79 25 - 4.4-7.0 QD2 LEU 108 - HB2 LEU 87 far 0 81 0 - 6.4-9.7 QD2 LEU 87 - HB3 LEU 64 far 0 100 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (0.71, 1.61, 42.32 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.6 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 poor 19 77 25 - 4.4-7.0 QD2 LEU 108 - HB2 LEU 87 far 0 78 0 - 6.4-9.7 QD2 LEU 87 - HB3 LEU 64 far 0 100 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (7.54, 1.61, 42.32 ppm; 4.43 A): 3 out of 6 assignments used, quality = 1.00: * H TRP 88 + HB2 LEU 87 OK 100 100 100 100 3.1-4.6 4.6=87, 7009/3.0=79...(18) H LYS 86 + HB2 LEU 87 OK 87 87 100 100 4.3-5.7 11672=76, 6988/7001=60...(14) H ILE 91 + HB2 LEU 87 OK 24 99 25 96 4.5-7.0 11024/8881=48...(15) H LEU 95 - HB3 LEU 64 far 10 100 10 - 4.8-8.8 H ILE 91 - HB3 LEU 64 far 0 98 0 - 8.7-11.4 H LEU 95 - HB2 LEU 87 far 0 100 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (8.12, 1.23, 42.32 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HB3 LEU 87 OK 100 100 100 100 3.2-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (4.64, 1.23, 42.32 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (1.61, 1.23, 42.32 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB3 LEU 87 far 0 99 0 - 7.4-11.5 HB2 LEU 97 - HB3 LEU 87 far 0 97 0 - 8.9-15.2 HB2 LEU 79 - HB3 LEU 87 far 0 83 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (1.23, 1.23, 42.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 2789 from cnoeabs.peaks (1.30, 1.23, 42.32 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 + HB3 LEU 87 OK 33 83 40 100 4.5-7.6 2813/3.2=37, 2781/1.8=33...(62) QB ALA 104 - HB3 LEU 87 far 0 83 0 - 8.5-9.9 HG12 ILE 83 - HB3 LEU 87 far 0 100 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (0.71, 1.23, 42.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.1 3.2=100 QD2 LEU 108 - HB3 LEU 87 far 0 81 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (0.71, 1.23, 42.32 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.1 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 87 far 0 78 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (8.12, 1.30, 26.06 ppm; 4.45 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 87 + HG LEU 87 OK 100 100 100 100 1.9-4.2 2801/2.1=92, 2809/2.1=83...(19) H HIS 14 - HG13 ILE 58 poor 17 49 35 - 2.4-10.9 H ASP 16 - HG13 ILE 58 poor 17 49 35 - 2.6-9.1 H ASP 16 - HG12 ILE 58 poor 9 37 25 - 3.0-10.7 H HIS 14 - HG12 ILE 58 poor 9 37 25 - 3.9-12.0 H TYR 115 - HG LEU 79 far 0 84 0 - 8.1-10.9 H LEU 87 - HG LEU 79 far 0 85 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (4.64, 1.30, 26.06 ppm; 4.87 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-4.3 4.3=100 HA GLN 62 + HG13 ILE 58 OK 34 47 75 98 4.4-7.6 ~8294=44, ~10578=41...(18) HA ASP 16 - HG13 ILE 58 poor 15 59 25 - 4.1-9.8 HA GLN 62 - HG12 ILE 58 poor 11 36 30 - 5.4-8.0 HA PRO 129 - HG LEU 79 poor 9 42 70 29 4.7-7.9 10270/10979=17...(5) HA ASP 16 - HG12 ILE 58 far 7 46 15 - 3.8-11.5 HA MET 11 - HG13 ILE 58 far 2 42 5 - 4.1-15.8 HA HIS 10 - HG13 ILE 58 far 2 40 5 - 4.9-19.5 HA MET 11 - HG12 ILE 58 far 2 32 5 - 4.6-17.0 HA HIS 10 - HG12 ILE 58 far 2 30 5 - 4.7-20.5 HA GLN 111 - HG12 ILE 58 far 0 54 0 - 7.6-12.9 HG1 THR 110 - HG LEU 79 far 0 84 0 - 9.0-11.5 HA ARG 124 - HG LEU 79 far 0 64 0 - 9.1-14.2 HA GLN 111 - HG13 ILE 58 far 0 68 0 - 9.2-14.1 HA GLN 111 - HG LEU 79 far 0 84 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 2795 from cnoeabs.peaks (1.61, 1.30, 26.06 ppm; 4.35 A): 2 out of 21 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 64 64 100 100 2.2-3.0 3.0=100 HB3 LEU 64 - HG12 ILE 58 far 0 54 0 - 5.9-9.3 HD2 LYS 61 - HG13 ILE 58 far 0 47 0 - 6.1-9.9 HB3 LEU 64 - HG13 ILE 58 far 0 69 0 - 6.6-10.3 HD2 LYS 61 - HG12 ILE 58 far 0 36 0 - 6.7-11.4 HG LEU 108 - HG LEU 87 far 0 99 0 - 7.2-11.6 HD2 LYS 24 - HG12 ILE 58 far 0 47 0 - 7.6-19.6 HD3 LYS 61 - HG13 ILE 58 far 0 47 0 - 7.6-9.9 HB2 LEU 97 - HG13 ILE 58 far 0 64 0 - 7.9-14.3 HB2 LEU 97 - HG12 ILE 58 far 0 50 0 - 8.0-14.5 HD3 LYS 61 - HG12 ILE 58 far 0 36 0 - 8.2-11.5 HG LEU 108 - HG LEU 79 far 0 81 0 - 8.5-12.6 HD2 LYS 24 - HG13 ILE 58 far 0 61 0 - 8.9-19.2 HB3 LEU 26 - HG12 ILE 58 far 0 39 0 - 9.0-15.4 HB2 LEU 79 - HG LEU 87 far 0 83 0 - 9.1-12.9 HB2 LEU 97 - HG LEU 87 far 0 97 0 - 9.1-17.0 HB3 LEU 26 - HG13 ILE 58 far 0 50 0 - 9.1-15.6 HB2 LEU 87 - HG LEU 79 far 0 85 0 - 9.2-14.0 HG LEU 108 - HG12 ILE 58 far 0 52 0 - 9.4-15.9 HG3 ARG 49 - HG LEU 79 far 0 84 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (1.23, 1.30, 26.06 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HG LEU 79 OK 43 46 95 98 1.8-5.8 ~8738=39, ~8738=38...(29) QG2 THR 107 - HG13 ILE 58 far 3 61 5 - 4.1-9.8 QG2 THR 107 - HG12 ILE 58 far 2 47 5 - 3.1-9.0 HG3 LYS 61 - HG13 ILE 58 far 0 40 0 - 6.7-10.2 HB3 LEU 97 - HG12 ILE 58 far 0 33 0 - 7.3-14.4 HG3 LYS 61 - HG12 ILE 58 far 0 30 0 - 8.1-11.1 HB3 LEU 97 - HG13 ILE 58 far 0 43 0 - 8.1-14.6 HG12 ILE 101 - HG12 ILE 58 far 0 54 0 - 8.7-13.6 HG12 ILE 101 - HG13 ILE 58 far 0 69 0 - 8.8-14.1 QG2 THR 107 - HG LEU 79 far 0 75 0 - 8.9-13.1 QG2 THR 99 - HG LEU 87 far 0 68 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (1.30, 1.30, 26.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 82 82 - 100 HG13 ILE 58 + HG13 ILE 58 OK 63 63 - 100 HG12 ILE 58 + HG12 ILE 58 OK 44 44 - 100 Peak 2798 from cnoeabs.peaks (0.71, 1.30, 26.06 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 - HG LEU 79 far 0 62 0 - 6.5-10.7 QD2 LEU 108 - HG LEU 87 far 0 81 0 - 7.0-9.2 QD2 LEU 87 - HG LEU 79 far 0 85 0 - 7.3-11.1 QD1 LEU 87 - HG LEU 79 far 0 84 0 - 7.4-10.0 QD2 LEU 108 - HG12 ILE 58 far 0 37 0 - 8.3-12.9 QD2 LEU 108 - HG13 ILE 58 far 0 49 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (0.71, 1.30, 26.06 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 - HG LEU 79 far 0 59 0 - 6.5-10.7 QD2 LEU 108 - HG LEU 87 far 0 78 0 - 7.0-9.2 QD2 LEU 87 - HG LEU 79 far 0 84 0 - 7.3-11.1 QD1 LEU 87 - HG LEU 79 far 0 85 0 - 7.4-10.0 QD2 LEU 108 - HG12 ILE 58 far 0 36 0 - 8.3-12.9 QD2 LEU 108 - HG13 ILE 58 far 0 47 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (8.12, 0.71, 22.21 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.0-4.4 3.0/2802=71...(31) Violated in 3 structures by 0.12 A. Peak 2802 from cnoeabs.peaks (4.64, 0.71, 22.21 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.96: * HA LEU 87 + QD2 LEU 87 OK 96 100 100 96 1.9-3.3 3.0/2803=36, 3.0/2804=35...(21) HA ASN 139 - QD2 LEU 87 far 0 97 0 - 8.9-16.3 Violated in 18 structures by 0.47 A. Peak 2803 from cnoeabs.peaks (1.61, 0.71, 22.21 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=79, 1.8/2804=65...(29) HG LEU 108 - QD2 LEU 87 far 0 99 0 - 5.1-10.3 HB2 LEU 79 - QD2 LEU 87 far 0 83 0 - 7.4-10.7 HB2 LEU 97 - QD2 LEU 87 far 0 97 0 - 7.5-14.3 HB3 LEU 64 - QD2 LEU 87 far 0 100 0 - 9.3-15.0 Violated in 12 structures by 0.11 A. Peak 2804 from cnoeabs.peaks (1.23, 0.71, 22.21 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=84, 1.8/2803=69...(27) QG2 THR 99 - QD2 LEU 87 far 0 68 0 - 6.7-13.1 HB3 LEU 97 - QD2 LEU 87 far 0 73 0 - 7.4-14.1 QG2 THR 107 - QD2 LEU 87 far 0 95 0 - 7.9-12.5 HB2 LEU 132 - QD2 LEU 87 far 0 63 0 - 8.8-14.4 Violated in 8 structures by 0.04 A. Peak 2805 from cnoeabs.peaks (1.30, 0.71, 22.21 ppm; 2.71 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 + QD2 LEU 87 OK 36 83 45 97 1.7-6.4 2813/2.1=22...(55) HG12 ILE 83 - QD2 LEU 87 far 0 100 0 - 6.0-10.6 QB ALA 104 - QD2 LEU 87 far 0 83 0 - 6.4-9.1 HG LEU 79 - QD2 LEU 87 far 0 99 0 - 7.3-11.1 HG3 LYS 24 - QD2 LEU 87 far 0 100 0 - 9.8-23.8 Violated in 0 structures by 0.00 A. Peak 2806 from cnoeabs.peaks (0.71, 0.71, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 2807 from cnoeabs.peaks (0.71, 0.71, 22.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Reference assignment not found: QD1 LEU 87 - QD2 LEU 87 Peak 2808 from cnoeabs.peaks (7.54, 0.71, 22.21 ppm; 3.68 A): 3 out of 4 assignments used, quality = 1.00: * H TRP 88 + QD2 LEU 87 OK 100 100 100 100 2.0-5.0 7009/2802=66...(23) H ILE 91 + QD2 LEU 87 OK 77 99 80 97 2.8-7.0 7057/10771=51...(17) H LYS 86 + QD2 LEU 87 OK 73 87 85 99 2.4-6.5 6967/8906=45...(22) H LEU 95 - QD2 LEU 87 far 0 100 0 - 6.9-12.2 Violated in 3 structures by 0.08 A. Peak 2809 from cnoeabs.peaks (8.12, 0.71, 25.72 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.8-3.9 2801/2.1=82, 4.4=74...(30) Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (4.64, 0.71, 25.72 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.5-4.1 2802/2.1=96, 4.0=89...(26) HA ASN 139 - QD1 LEU 87 far 0 97 0 - 9.6-16.2 Violated in 11 structures by 0.07 A. Peak 2811 from cnoeabs.peaks (1.61, 0.71, 25.72 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.6 3.2=100 HG LEU 108 - QD1 LEU 87 far 0 99 0 - 7.1-10.5 HB2 LEU 79 - QD1 LEU 87 far 0 83 0 - 7.5-9.4 HB2 LEU 97 - QD1 LEU 87 far 0 97 0 - 9.5-14.5 HG3 ARG 144 - QD1 LEU 87 far 0 100 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (1.23, 0.71, 25.72 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-3.1 3.2=100 QG2 THR 99 - QD1 LEU 87 far 0 68 0 - 8.6-13.7 QG2 THR 107 - QD1 LEU 87 far 0 95 0 - 9.3-12.1 HB2 LEU 132 - QD1 LEU 87 far 0 63 0 - 9.4-13.2 HB3 LEU 97 - QD1 LEU 87 far 0 73 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (1.30, 0.71, 25.72 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 + QD1 LEU 87 OK 78 83 95 99 1.6-4.7 10040=30, 1.8/10049=25...(58) HG12 ILE 83 - QD1 LEU 87 far 0 100 0 - 6.0-9.7 HG LEU 79 - QD1 LEU 87 far 0 99 0 - 7.4-10.0 QB ALA 104 - QD1 LEU 87 far 0 83 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (0.71, 0.71, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Reference assignment not found: QD2 LEU 87 - QD1 LEU 87 Peak 2815 from cnoeabs.peaks (0.71, 0.71, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 2816 from cnoeabs.peaks (7.54, 0.71, 25.72 ppm; 4.44 A): 3 out of 4 assignments used, quality = 1.00: * H TRP 88 + QD1 LEU 87 OK 100 100 100 100 3.1-5.3 7009/2810=70...(24) H LYS 86 + QD1 LEU 87 OK 87 87 100 100 3.0-5.5 3.6/10064=59...(22) H ILE 91 + QD1 LEU 87 OK 69 99 70 99 5.4-6.4 7059/10066=61...(19) H LEU 95 - QD1 LEU 87 far 0 100 0 - 8.8-12.2 Violated in 1 structures by 0.01 A. Peak 2817 from cnoeabs.peaks (7.54, 4.17, 60.43 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-2.7 3.0=100 H ILE 91 + HA TRP 88 OK 99 99 100 100 2.9-3.3 7046=99, 7055/2953=59...(25) H LYS 86 - HA TRP 88 far 0 87 0 - 6.0-7.1 H LEU 95 - HA TRP 88 far 0 100 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (4.17, 4.17, 60.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TRP 88 + HA TRP 88 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 89 89 - 100 HA GLU 120 + HA GLU 120 OK 86 86 - 100 Peak 2819 from cnoeabs.peaks (3.30, 4.17, 60.43 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PHE 38 + HA PHE 38 OK 66 66 100 100 2.2-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 poor 8 89 25 38 4.4-6.9 10254/4299=11, 9486=9...(8) HB3 PHE 38 - HA GLU 120 far 0 66 0 - 6.0-14.2 HD3 ARG 109 - HA TRP 88 far 0 100 0 - 6.0-10.6 HD2 ARG 124 - HA PHE 38 far 0 89 0 - 8.3-17.3 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (3.07, 4.17, 60.43 ppm; 4.06 A): 2 out of 18 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.5-3.0 3.0=100 HA TYR 119 + HA GLU 120 OK 71 77 100 93 4.7-5.0 4.9=57, ~7474=31...(15) HB2 PHE 67 - HA PHE 38 poor 11 55 20 - 4.6-10.9 HE3 LYS 34 - HA PHE 38 far 4 85 5 - 4.2-12.8 HE3 LYS 34 - HA GLU 120 far 4 85 5 - 5.1-24.2 HE2 LYS 34 - HA GLU 120 far 4 80 5 - 4.5-23.9 HE2 LYS 34 - HA PHE 38 far 0 80 0 - 5.8-11.9 HB2 PHE 67 - HA GLU 120 far 0 54 0 - 6.2-12.4 HA2 GLY 78 - HA GLU 120 far 0 80 0 - 6.7-11.9 HA TYR 119 - HA PHE 38 far 0 77 0 - 6.8-13.9 HE2 LYS 86 - HA TRP 88 far 0 100 0 - 9.1-10.4 HE3 LYS 86 - HA TRP 88 far 0 100 0 - 9.2-10.2 HA2 GLY 78 - HA TRP 88 far 0 95 0 - 9.2-12.1 HD3 ARG 49 - HA GLU 120 far 0 82 0 - 9.2-13.0 HB3 ASP 30 - HA PHE 38 far 0 89 0 - 9.5-16.7 HB3 ASP 65 - HA PHE 38 far 0 55 0 - 9.7-14.2 HB2 TYR 27 - HA PHE 38 far 0 86 0 - 9.8-13.8 HB3 ASP 65 - HA TRP 88 far 0 68 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2821 from cnoeabs.peaks (7.49, 4.17, 60.43 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HD1 TRP 88 + HA TRP 88 OK 100 100 100 100 4.0-4.7 4.6=100 H TYR 70 + HA GLU 120 OK 70 88 90 89 5.8-8.7 8489/9442=37, ~2055=27...(7) H LEU 126 + HA GLU 120 OK 54 59 100 91 4.6-6.6 10340/3.8=30...(14) H TYR 70 - HA TRP 88 far 0 100 0 - 8.4-10.3 HE ARG 49 - HA GLU 120 far 0 85 0 - 8.8-13.3 H TYR 70 - HA PHE 38 far 0 88 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (7.20, 4.17, 60.43 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * HE3 TRP 88 + HA TRP 88 OK 100 100 100 100 1.3-3.1 2822=98, 8998/8976=56...(17) H GLU 37 + HA PHE 38 OK 70 77 100 90 5.0-5.5 6231/2.9=67, 6232/3.6=37...(8) QD PHE 45 - HA PHE 38 far 0 66 0 - 5.9-11.6 QD TYR 27 - HA PHE 38 far 0 89 0 - 6.3-10.2 H LYS 36 - HA PHE 38 far 0 82 0 - 6.6-7.6 QD PHE 45 - HA GLU 120 far 0 66 0 - 6.9-11.1 H LYS 36 - HA GLU 120 far 0 81 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (7.53, 4.17, 60.43 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HA TRP 88 OK 100 100 100 100 2.9-3.3 7046=100, 7055/2953=60...(25) H TRP 88 + HA TRP 88 OK 99 99 100 100 2.6-2.7 3.0=100 H LYS 86 - HA TRP 88 far 0 71 0 - 6.0-7.1 H LEU 95 - HA TRP 88 far 0 99 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (2.39, 4.17, 60.43 ppm; 3.88 A): 1 out of 10 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 2.1-3.3 2953=100, 2.1/8976=73...(26) HG3 GLU 37 - HA PHE 38 far 9 89 10 - 4.0-6.7 QE MET 46 - HA GLU 120 far 0 45 0 - 6.5-11.2 QE MET 46 - HA PHE 38 far 0 46 0 - 7.0-12.3 HG3 MET 59 - HA TRP 88 far 0 100 0 - 7.3-12.9 HG2 MET 46 - HA PHE 38 far 0 89 0 - 7.3-12.1 HG2 MET 59 - HA TRP 88 far 0 100 0 - 7.6-11.5 HG3 GLN 25 - HA PHE 38 far 0 79 0 - 9.1-15.4 HG2 GLN 25 - HA PHE 38 far 0 89 0 - 9.1-15.9 HG2 MET 46 - HA GLU 120 far 0 89 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (7.54, 3.30, 29.09 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.4-3.7 4.0=100 H ILE 91 + HB2 TRP 88 OK 97 99 100 98 4.5-5.5 7046/3.0=67...(13) H LYS 86 - HB2 TRP 88 far 4 87 5 - 5.6-8.0 H LEU 95 - HB2 TRP 88 far 0 100 0 - 6.8-10.7 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (4.17, 3.30, 29.09 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 64 - HB2 TRP 88 far 0 100 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (3.30, 3.30, 29.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 88 + HB2 TRP 88 OK 100 100 - 100 Peak 2832 from cnoeabs.peaks (3.07, 3.30, 29.09 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 88 + HB2 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 86 - HB2 TRP 88 far 0 100 0 - 7.7-10.5 HE2 LYS 86 - HB2 TRP 88 far 0 100 0 - 7.9-10.4 HB3 ASP 65 - HB2 TRP 88 far 0 68 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (7.49, 3.30, 29.09 ppm; 6.28 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.7 3.9=100 H TYR 70 - HB2 TRP 88 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (7.54, 3.07, 29.09 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.3-3.6 4.0=100 H ILE 91 + HB3 TRP 88 OK 92 99 95 98 4.4-5.7 7046/3.0=67, 9000/4.2=41...(14) H LYS 86 - HB3 TRP 88 far 9 87 10 - 5.3-7.6 H LEU 95 - HB3 TRP 88 far 0 100 0 - 7.3-11.3 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (4.17, 3.07, 29.09 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 64 - HB3 TRP 88 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (3.30, 3.07, 29.09 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HB3 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HB3 TRP 88 far 10 100 10 - 4.5-10.3 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (3.07, 3.07, 29.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 88 + HB3 TRP 88 OK 100 100 - 100 Peak 2843 from cnoeabs.peaks (7.49, 3.07, 29.09 ppm; 5.90 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.8 3.9=100 H TYR 70 - HB3 TRP 88 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (4.29, 4.29, 59.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 89 + HA ARG 89 OK 100 100 - 100 Peak 2850 from cnoeabs.peaks (1.93, 4.29, 59.11 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LYS 86 - HA ARG 89 far 0 89 0 - 6.7-8.7 HB2 MET 59 - HA ARG 89 far 0 93 0 - 7.5-11.7 HB3 LEU 69 - HA ARG 89 far 0 63 0 - 8.1-12.9 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 8.4-11.1 QE MET 68 - HA ARG 89 far 0 68 0 - 9.4-12.1 HG3 PRO 12 - HA ARG 89 far 0 97 0 - 9.5-23.0 HB3 MET 11 - HA ARG 89 far 0 60 0 - 9.6-23.7 HG2 PRO 12 - HA ARG 89 far 0 99 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (1.90, 4.29, 59.11 ppm; 3.37 A): 1 out of 10 assignments used, quality = 1.00: * HB3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LYS 93 - HA ARG 89 far 5 98 5 - 4.5-7.3 HB ILE 101 - HA ARG 89 far 0 100 0 - 5.2-11.7 HB2 LYS 86 - HA ARG 89 far 0 90 0 - 6.7-8.7 HB2 MET 59 - HA ARG 89 far 0 85 0 - 7.5-11.7 HB3 LEU 69 - HA ARG 89 far 0 100 0 - 8.1-12.9 HB2 LYS 24 - HA ARG 89 far 0 100 0 - 9.3-22.6 QE MET 68 - HA ARG 89 far 0 99 0 - 9.4-12.1 HG3 PRO 12 - HA ARG 89 far 0 76 0 - 9.5-23.0 HG2 PRO 12 - HA ARG 89 far 0 68 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (1.67, 4.29, 59.11 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.3-3.6 3.8=100 HG LEU 97 - HA ARG 89 far 13 87 15 - 3.7-7.9 HD2 LYS 93 - HA ARG 89 far 10 96 10 - 3.8-10.3 HD3 LYS 93 - HA ARG 89 far 9 92 10 - 2.2-9.8 HB2 LEU 95 - HA ARG 89 far 0 100 0 - 7.8-11.0 HB2 ARG 145 - HA ARG 89 far 0 100 0 - 9.9-28.6 Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.72, 4.29, 59.11 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.0-3.5 3.8=100 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 7.5-10.5 HB3 ARG 109 - HA ARG 89 far 0 100 0 - 8.9-12.3 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (3.25, 4.29, 59.11 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.3-4.2 3.0/2853=92, 3.0/2852=91...(5) HD3 ARG 89 + HA ARG 89 OK 93 93 100 100 3.1-4.3 3.0/2853=92, 3.0/2852=91...(5) Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (3.23, 4.29, 59.11 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HA ARG 89 OK 100 100 100 100 3.1-4.3 3.0/2853=92, 3.0/2852=91...(5) HD2 ARG 89 + HA ARG 89 OK 93 93 100 100 3.3-4.2 3.0/2853=92, 3.0/2852=91...(5) Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (7.75, 4.29, 59.11 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HA ARG 89 OK 100 100 100 100 3.5-3.6 3.5=100 H SER 100 - HA ARG 89 far 3 63 5 - 5.9-9.5 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (8.67, 4.29, 59.11 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA ARG 89 OK 100 100 100 100 3.4-4.2 7064=100, 7076/8947=69...(15) Violated in 1 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.24, 4.29, 59.11 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB THR 92 + HA ARG 89 OK 100 100 100 100 4.3-5.4 2999=100, 2.1/8947=83...(16) HB THR 99 + HA ARG 89 OK 36 78 60 76 3.0-9.4 2.1/8949=39...(9) HA LYS 93 - HA ARG 89 far 0 68 0 - 5.6-7.4 HA THR 102 - HA ARG 89 far 0 60 0 - 7.8-13.2 HB THR 102 - HA ARG 89 far 0 97 0 - 9.9-14.5 HA LEU 95 - HA ARG 89 far 0 63 0 - 9.9-11.4 Violated in 14 structures by 0.29 A. Peak 2859 from cnoeabs.peaks (4.29, 1.93, 28.79 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.9-3.0 3.0=100 HB THR 99 - HB2 ARG 89 far 3 63 5 - 3.8-11.5 HA ARG 89 - HB2 LYS 86 far 0 44 0 - 6.7-8.7 HA SER 100 - HB2 ARG 89 far 0 98 0 - 7.5-12.9 HA SER 100 - HB2 LYS 86 far 0 41 0 - 8.9-16.0 HB THR 99 - HB2 LYS 86 far 0 22 0 - 9.3-16.7 HA ARG 140 - HB2 LYS 86 far 0 34 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.93, 1.93, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 89 + HB2 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 34 34 - 100 Peak 2861 from cnoeabs.peaks (1.90, 1.93, 28.79 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.4-9.4 HB3 LYS 93 - HB2 ARG 89 far 0 98 0 - 5.6-8.6 HB2 LYS 86 - HB2 ARG 89 far 0 90 0 - 5.7-8.3 HB2 ARG 144 - HB2 LYS 86 far 0 22 0 - 6.1-26.2 HG13 ILE 83 - HB2 LYS 86 far 0 37 0 - 6.9-8.0 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 7.7-14.3 HB ILE 101 - HB2 LYS 86 far 0 44 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (1.67, 1.93, 28.79 ppm; 3.61 A): 1 out of 12 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-2.9 2.8=100 HD2 LYS 93 - HB2 ARG 89 far 10 96 10 - 4.8-11.5 HD3 LYS 93 - HB2 ARG 89 far 9 92 10 - 3.8-11.1 HB2 ARG 145 - HB2 LYS 86 far 4 44 10 - 3.2-23.7 HG LEU 97 - HB2 ARG 89 far 4 87 5 - 5.0-10.8 HG2 ARG 89 - HB2 LYS 86 far 2 44 5 - 4.9-10.3 HG13 ILE 136 - HB2 LYS 86 far 0 39 0 - 8.6-14.9 HB2 ARG 145 - HB2 ARG 89 far 0 100 0 - 9.4-29.5 HB2 LEU 95 - HB2 ARG 89 far 0 100 0 - 9.5-13.2 HG LEU 97 - HB2 LYS 86 far 0 33 0 - 9.6-14.6 HG2 ARG 140 - HB2 LYS 86 far 0 40 0 - 9.8-17.5 HD3 LYS 93 - HB2 LYS 86 far 0 36 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (1.72, 1.93, 28.79 ppm; 3.08 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HD2 LYS 86 + HB2 LYS 86 OK 26 26 100 100 2.6-3.1 3.5=69, 1.8/2738=55...(48) HG3 ARG 89 - HB2 LYS 86 far 0 44 0 - 4.9-10.2 HB3 ARG 109 - HB2 LYS 86 far 0 44 0 - 5.4-9.4 HB3 ARG 144 - HB2 LYS 86 far 0 43 0 - 5.7-25.0 HB2 LYS 85 - HB2 LYS 86 far 0 25 0 - 6.6-7.2 HB ILE 83 - HB2 LYS 86 far 0 22 0 - 7.9-8.8 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.0-10.3 HB2 LYS 85 - HB2 ARG 89 far 0 71 0 - 8.6-10.0 HB3 LEU 95 - HB2 ARG 89 far 0 78 0 - 8.7-13.0 HB3 GLU 81 - HB2 LYS 86 far 0 44 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (3.25, 1.93, 28.79 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 3.0-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.0-3.8 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 2 44 5 - 5.1-11.0 HD3 ARG 89 - HB2 LYS 86 far 0 37 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (3.23, 1.93, 28.79 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.0-3.8 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 3.0-4.0 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 2 37 5 - 5.1-11.0 HD3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (7.75, 1.93, 28.79 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB2 ARG 89 OK 100 100 100 100 2.1-2.8 7032=100, 7033/1.8=79...(15) H GLU 90 - HB2 LYS 86 far 0 44 0 - 7.0-8.8 H SER 100 - HB2 ARG 89 far 0 63 0 - 7.2-11.9 Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (4.29, 1.90, 28.79 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.3-2.8 3.0=100 HB THR 99 - HB3 ARG 89 far 6 63 10 - 2.2-10.0 HA SER 100 - HB3 ARG 89 far 0 98 0 - 6.0-11.3 HA ARG 89 - HB2 LYS 86 far 0 47 0 - 6.7-8.7 HA SER 100 - HB2 LYS 86 far 0 44 0 - 8.9-16.0 HB THR 99 - HB2 LYS 86 far 0 23 0 - 9.3-16.7 HA ARG 140 - HB2 LYS 86 far 0 37 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (1.93, 1.90, 28.79 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 86 - HB3 ARG 89 far 0 89 0 - 5.4-9.4 HB2 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.7-8.3 HG13 ILE 83 - HB2 LYS 86 far 0 34 0 - 6.9-8.0 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 8.7-12.8 HB3 MET 11 - HB3 ARG 89 far 0 60 0 - 8.8-25.4 QE MET 68 - HB3 ARG 89 far 0 68 0 - 9.7-13.1 HB2 MET 59 - HB3 ARG 89 far 0 93 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.90, 1.90, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 89 + HB3 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 38 38 - 100 Peak 2870 from cnoeabs.peaks (1.67, 1.90, 28.79 ppm; 4.00 A): 1 out of 11 assignments used, quality = 1.00: * HG2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 10 96 10 - 3.4-11.6 HD3 LYS 93 - HB3 ARG 89 far 9 92 10 - 2.6-11.1 HB2 ARG 145 - HB2 LYS 86 far 7 47 15 - 3.2-23.7 HG LEU 97 - HB3 ARG 89 far 4 87 5 - 3.4-9.9 HG2 ARG 89 - HB2 LYS 86 far 2 47 5 - 4.9-10.3 HG13 ILE 136 - HB2 LYS 86 far 0 42 0 - 8.6-14.9 HG LEU 97 - HB2 LYS 86 far 0 36 0 - 9.6-14.6 HG2 ARG 140 - HB2 LYS 86 far 0 42 0 - 9.8-17.5 HB2 ARG 145 - HB3 ARG 89 far 0 100 0 - 9.9-28.6 HD3 LYS 93 - HB2 LYS 86 far 0 39 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (1.72, 1.90, 28.79 ppm; 3.10 A): 2 out of 12 assignments used, quality = 1.00: * HG3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.6-2.9 2.8=100 HD2 LYS 86 + HB2 LYS 86 OK 28 28 100 100 2.6-3.1 3.5=70, 1.8/2738=57...(48) HG3 ARG 89 - HB2 LYS 86 far 0 47 0 - 4.9-10.2 HB3 ARG 109 - HB2 LYS 86 far 0 47 0 - 5.4-9.4 HB3 ARG 144 - HB2 LYS 86 far 0 46 0 - 5.7-25.0 HB2 LYS 85 - HB2 LYS 86 far 0 27 0 - 6.6-7.2 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 7.7-11.2 HB ILE 83 - HB2 LYS 86 far 0 23 0 - 7.9-8.8 HB2 LYS 85 - HB3 ARG 89 far 0 71 0 - 8.4-11.8 HB3 LEU 95 - HB3 ARG 89 far 0 78 0 - 8.9-13.0 HB3 ARG 109 - HB3 ARG 89 far 0 100 0 - 9.6-13.4 HB3 GLU 81 - HB2 LYS 86 far 0 47 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (3.25, 1.90, 28.79 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.3-4.0 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.0-3.3 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 2 47 5 - 5.1-11.0 HD3 ARG 89 - HB2 LYS 86 far 0 40 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (3.23, 1.90, 28.79 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.0-3.3 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.3-4.0 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 2 40 5 - 5.1-11.0 HD3 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (7.75, 1.90, 28.79 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB3 ARG 89 OK 100 100 100 100 2.4-3.9 7033=100, 7032/1.8=86...(15) H SER 100 - HB3 ARG 89 far 3 63 5 - 5.5-10.6 H GLU 90 - HB2 LYS 86 far 0 47 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (4.29, 1.67, 27.30 ppm; 3.40 A): 3 out of 8 assignments used, quality = 1.00: * HA ARG 89 + HG2 ARG 89 OK 98 100 100 98 2.3-3.6 2852=86, 2853/1.8=68...(8) HA ARG 140 + HG2 ARG 140 OK 65 65 100 100 2.4-3.8 4707=78, 4708/1.8=66...(29) HA SER 138 + HG3 ARG 141 OK 20 35 75 78 2.7-6.3 9717/2.8=24...(13) HB THR 99 - HG2 ARG 89 far 9 63 15 - 3.9-11.7 HA SER 100 - HG2 ARG 89 far 0 98 0 - 5.2-12.2 HA SER 138 - HG2 ARG 140 far 0 41 0 - 5.8-7.4 HA ARG 140 - HG3 ARG 141 far 0 55 0 - 5.9-7.8 HA ARG 49 - HG2 ARG 140 far 0 58 0 - 7.8-18.8 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (1.93, 1.67, 27.30 ppm; 3.02 A): 3 out of 14 assignments used, quality = 1.00: * HB2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-2.9 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 79 79 100 100 2.2-3.0 2.9=100 HB ILE 136 + HG2 ARG 140 OK 28 58 50 96 3.1-5.2 ~11575=28, 2.1/4616=27...(31) HB2 ARG 140 - HG3 ARG 141 poor 17 68 25 - 4.2-6.8 HB2 LYS 86 - HG2 ARG 89 far 0 89 0 - 4.9-10.3 HG13 ILE 83 - HG2 ARG 140 far 0 62 0 - 7.0-11.6 HB ILE 136 - HG3 ARG 141 far 0 49 0 - 8.3-11.8 HB3 LEU 132 - HG2 ARG 140 far 0 76 0 - 8.8-12.1 HB3 PRO 98 - HG2 ARG 89 far 0 87 0 - 9.4-13.6 HB2 LYS 86 - HG2 ARG 140 far 0 65 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 93 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 63 0 - 9.9-16.0 HB3 MET 11 - HG2 ARG 89 far 0 60 0 - 10.0-26.4 QE MET 68 - HG2 ARG 89 far 0 68 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (1.90, 1.67, 27.30 ppm; 2.90 A): 5 out of 20 assignments used, quality = 1.00: * HB3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.2-2.9 2.9=96, 4728/1.8=73...(44) HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.2-2.9 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.2-3.0 2.9=96, 3.0/4707=41...(46) HB ILE 136 + HG2 ARG 140 OK 31 73 45 95 3.1-5.2 2.1/4616=25, ~11575=25...(33) HB2 ARG 140 - HG3 ARG 141 poor 8 38 20 - 4.2-6.8 HB3 ARG 140 - HG3 ARG 141 far 3 66 5 - 3.9-8.0 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 4.7-10.1 HB2 LYS 86 - HG2 ARG 89 far 0 90 0 - 4.9-10.3 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 5.5-11.2 HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 5.9-6.9 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 6.5-14.7 HG13 ILE 83 - HG2 ARG 140 far 0 70 0 - 7.0-11.6 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 8.0-12.1 HB ILE 136 - HG3 ARG 141 far 0 62 0 - 8.3-11.8 HB3 LEU 132 - HG2 ARG 140 far 0 52 0 - 8.8-12.1 HB2 LYS 86 - HG2 ARG 140 far 0 67 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 85 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 100 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 99 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (1.67, 1.67, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HG2 ARG 89 OK 100 100 - 100 HG2 ARG 140 + HG2 ARG 140 OK 74 74 - 100 HG3 ARG 141 + HG3 ARG 141 OK 55 55 - 100 Peak 2879 from cnoeabs.peaks (1.72, 1.67, 27.30 ppm; 2.50 A): 2 out of 13 assignments used, quality = 1.00: * HG3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 + HG2 ARG 140 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 4.4-10.1 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 4.9-11.7 HB2 ARG 49 - HG2 ARG 140 far 0 67 0 - 6.1-16.9 HG3 ARG 140 - HG3 ARG 141 far 0 58 0 - 6.2-8.8 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 7.1-11.0 HB ILE 83 - HG2 ARG 140 far 0 44 0 - 7.2-12.0 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 7.4-15.1 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 7.6-12.5 HB3 ARG 109 - HG2 ARG 89 far 0 100 0 - 8.8-15.2 HB2 LYS 85 - HG2 ARG 89 far 0 71 0 - 9.1-12.0 HB3 LEU 95 - HG2 ARG 89 far 0 78 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (3.25, 1.67, 27.30 ppm; 2.94 A): 3 out of 6 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 98 100 100 98 2.2-3.0 3.0=95, 2888/1.8=34...(7) HD3 ARG 89 + HG2 ARG 89 OK 92 93 100 98 2.7-3.0 3.0=95, 2888/1.8=32...(7) HD2 ARG 140 + HG2 ARG 140 OK 50 50 100 100 2.3-3.0 2.9=100 HD2 ARG 140 - HG3 ARG 141 far 0 42 0 - 6.8-10.7 HD2 PRO 52 - HG2 ARG 140 far 0 77 0 - 8.1-16.7 HB2 TYR 112 - HG2 ARG 140 far 0 79 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (3.23, 1.67, 27.30 ppm; 3.00 A): 5 out of 11 assignments used, quality = 1.00: * HD3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 ARG 89 + HG2 ARG 89 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 140 + HG2 ARG 140 OK 74 74 100 100 2.3-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 100 2.2-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 5.7-9.9 HD2 ARG 140 - HG3 ARG 141 far 0 63 0 - 6.8-10.7 HD3 ARG 140 - HG3 ARG 141 far 0 54 0 - 7.2-10.1 HB3 TYR 117 - HG2 ARG 140 far 0 67 0 - 7.4-13.1 HD2 PRO 52 - HG2 ARG 140 far 0 56 0 - 8.1-16.7 HB2 TYR 112 - HG2 ARG 140 far 0 62 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (4.29, 1.72, 27.30 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 89 + HG3 ARG 89 OK 99 100 100 99 2.0-3.5 2853=89, 2852/1.8=66...(7) HA ARG 140 + HG3 ARG 140 OK 54 54 100 100 2.4-3.8 4708=72, 4707/1.8=67...(26) HB THR 99 - HG3 ARG 89 poor 19 63 30 - 2.4-10.1 HA SER 100 - HG3 ARG 89 far 0 98 0 - 5.0-10.8 HA SER 138 - HG3 ARG 140 far 0 34 0 - 6.1-7.0 HA ARG 49 - HG3 ARG 140 far 0 48 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (1.93, 1.72, 27.30 ppm; 2.92 A): 3 out of 10 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.2-2.9 2.9=98, 1.8/4728=65...(42) HB ILE 136 + HG3 ARG 140 OK 34 48 75 94 2.8-4.8 ~11574=24, 2.1/11016=22...(32) HB2 LYS 86 - HG3 ARG 89 far 0 89 0 - 4.9-10.2 HG13 ILE 83 - HG3 ARG 140 far 0 51 0 - 6.8-10.8 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 8.2-13.1 HB2 MET 59 - HG3 ARG 89 far 0 93 0 - 8.3-13.6 HB3 LEU 132 - HG3 ARG 140 far 0 64 0 - 8.7-11.4 HB3 MET 11 - HG3 ARG 89 far 0 60 0 - 9.7-27.1 HG3 PRO 12 - HG3 ARG 89 far 0 97 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (1.90, 1.72, 27.30 ppm; 2.85 A): 4 out of 13 assignments used, quality = 1.00: * HB3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.6-2.9 2.8=100 HB3 ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.7-3.0 2.9=91, 1.8/4718=59...(40) HB ILE 136 + HG3 ARG 140 OK 43 61 75 93 2.8-4.8 ~11574=23, 2.1/11016=21...(33) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.2-2.9 2.9=91, 1.8/4728=63...(42) HB3 LYS 93 - HG3 ARG 89 far 10 98 10 - 4.2-9.1 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 4.9-13.1 HB2 LYS 86 - HG3 ARG 89 far 0 90 0 - 4.9-10.2 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 5.1-12.2 HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 6.0-7.0 HG13 ILE 83 - HG3 ARG 140 far 0 58 0 - 6.8-10.8 HB2 MET 59 - HG3 ARG 89 far 0 85 0 - 8.3-13.6 HB3 LEU 132 - HG3 ARG 140 far 0 43 0 - 8.7-11.4 HG3 PRO 12 - HG3 ARG 89 far 0 76 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (1.67, 1.72, 27.30 ppm; 2.50 A): 2 out of 11 assignments used, quality = 1.00: * HG2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 1.8-1.8 1.8=100 HD2 LYS 93 - HG3 ARG 89 far 5 96 5 - 3.3-11.5 HD3 LYS 93 - HG3 ARG 89 far 5 92 5 - 2.4-12.0 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 4.3-12.6 HG13 ILE 136 - HG3 ARG 140 far 0 61 0 - 4.7-6.0 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 4.8-10.8 HG3 ARG 141 - HG3 ARG 140 far 0 54 0 - 6.2-8.8 HB2 LYS 114 - HG3 ARG 140 far 0 57 0 - 6.9-12.0 HB2 LEU 95 - HG3 ARG 89 far 0 100 0 - 9.2-14.0 HB2 ARG 145 - HG3 ARG 89 far 0 100 0 - 9.2-30.6 Violated in 0 structures by 0.00 A. Peak 2887 from cnoeabs.peaks (1.72, 1.72, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 89 + HG3 ARG 89 OK 100 100 - 100 HG3 ARG 140 + HG3 ARG 140 OK 57 57 - 100 Peak 2888 from cnoeabs.peaks (3.25, 1.72, 27.30 ppm; 2.89 A): 3 out of 5 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 96 100 100 96 2.2-3.0 3.0=90, 2880/1.8=34...(6) HD3 ARG 89 + HG3 ARG 89 OK 90 93 100 96 2.4-3.0 3.0=90, 2880/1.8=32...(6) HD2 ARG 140 + HG3 ARG 140 OK 41 41 100 100 2.2-3.0 2.9=95, 3.4/4728=37...(24) HB2 TYR 112 - HG3 ARG 140 far 0 67 0 - 9.0-13.7 HD2 PRO 52 - HG3 ARG 140 far 0 65 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (3.23, 1.72, 27.30 ppm; 2.92 A): 4 out of 8 assignments used, quality = 1.00: * HD3 ARG 89 + HG3 ARG 89 OK 97 100 100 97 2.4-3.0 3.0=93, 2880/1.8=30...(6) HD2 ARG 89 + HG3 ARG 89 OK 91 93 100 97 2.2-3.0 3.0=93, 2880/1.8=32...(6) HD2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 2.2-3.0 2.9=98, 3.4/4728=38...(26) HD3 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.2-3.0 2.9=98, 3.4/4728=38...(24) HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 5.7-9.3 HB3 TYR 117 - HG3 ARG 140 far 0 56 0 - 8.0-12.7 HB2 TYR 112 - HG3 ARG 140 far 0 51 0 - 9.0-13.7 HD2 PRO 52 - HG3 ARG 140 far 0 46 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (4.29, 3.25, 43.40 ppm; 4.63 A): 3 out of 6 assignments used, quality = 1.00: * HA ARG 89 + HD2 ARG 89 OK 99 100 100 99 3.3-4.2 2853/3.0=83, 2852/3.0=82...(5) HA ARG 89 + HD3 ARG 89 OK 80 81 100 99 3.1-4.3 2853/3.0=83, 2852/3.0=82...(5) HB THR 99 + HD2 ARG 89 OK 26 63 50 81 4.0-9.5 2.1/10114=43, ~10114=29...(5) HA SER 100 - HD2 ARG 89 poor 13 98 45 29 4.1-11.3 9161/10114=29 HB THR 99 - HD3 ARG 89 poor 11 44 25 - 3.7-10.4 HA SER 100 - HD3 ARG 89 far 8 76 10 - 5.2-12.1 Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (1.93, 3.25, 43.40 ppm; 3.91 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 3.0-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.0-3.8 3.5=100 HB2 LYS 86 - HD2 ARG 89 far 4 89 5 - 5.1-11.0 HB2 LYS 86 - HD3 ARG 89 far 0 65 0 - 5.9-9.9 HB2 MET 59 - HD2 ARG 89 far 0 93 0 - 8.8-14.9 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 9.1-13.3 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 9.6-14.4 QE MET 68 - HD2 ARG 89 far 0 68 0 - 9.8-15.1 HG13 ILE 83 - HD2 ARG 89 far 0 85 0 - 9.9-15.3 HB3 MET 11 - HD2 ARG 89 far 0 60 0 - 10.0-26.2 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (1.90, 3.25, 43.40 ppm; 3.93 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.0-3.3 3.5=100 HB3 LYS 93 - HD2 ARG 89 far 5 98 5 - 4.8-9.6 HB2 LYS 86 - HD2 ARG 89 far 5 90 5 - 5.1-11.0 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 5.4-13.3 HB2 LYS 86 - HD3 ARG 89 far 0 67 0 - 5.9-9.9 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 6.1-9.6 HB ILE 101 - HD3 ARG 89 far 0 81 0 - 7.0-14.5 HB2 MET 59 - HD2 ARG 89 far 0 85 0 - 8.8-14.9 QE MET 68 - HD2 ARG 89 far 0 99 0 - 9.8-15.1 HB2 ARG 144 - HD2 ARG 89 far 0 63 0 - 9.9-33.5 HG13 ILE 83 - HD2 ARG 89 far 0 93 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2894 from cnoeabs.peaks (1.67, 3.25, 43.40 ppm; 3.21 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.7-3.0 3.0=100 HD3 LYS 93 - HD2 ARG 89 far 5 92 5 - 4.6-12.4 HD2 LYS 93 - HD3 ARG 89 far 4 73 5 - 4.5-11.9 HD3 LYS 93 - HD3 ARG 89 far 0 69 0 - 4.8-11.7 HD2 LYS 93 - HD2 ARG 89 far 0 96 0 - 5.4-12.0 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 5.5-10.2 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 6.7-10.8 HB2 ARG 145 - HD2 ARG 89 far 0 100 0 - 8.6-31.0 HB2 ARG 145 - HD3 ARG 89 far 0 80 0 - 9.2-30.3 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (1.72, 3.25, 43.40 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 7.1-13.0 HB2 LYS 85 - HD3 ARG 89 far 0 50 0 - 8.2-13.2 HB2 LYS 85 - HD2 ARG 89 far 0 71 0 - 8.2-13.0 HD2 LYS 86 - HD3 ARG 89 far 0 52 0 - 8.3-11.9 HB3 ARG 109 - HD2 ARG 89 far 0 100 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (3.25, 3.25, 43.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HD2 ARG 89 OK 100 100 - 100 HD3 ARG 89 + HD3 ARG 89 OK 70 70 - 100 Peak 2897 from cnoeabs.peaks (3.23, 3.25, 43.40 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 89 + HD2 ARG 89 OK 93 93 - 100 HD3 ARG 89 + HD3 ARG 89 OK 81 81 - 100 Reference assignment not found: HD3 ARG 89 - HD2 ARG 89 Peak 2899 from cnoeabs.peaks (4.29, 3.23, 43.40 ppm; 4.70 A): 4 out of 13 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 100 100 100 100 3.1-4.3 2853/3.0=84, 2852/3.0=84...(5) HA ARG 89 + HD2 ARG 89 OK 80 81 100 100 3.3-4.2 2853/3.0=84, 2852/3.0=84...(5) HA ARG 140 + HD2 ARG 140 OK 74 74 100 100 2.9-4.7 4707/2.9=76, 4708/2.9=76...(35) HA ARG 140 + HD3 ARG 140 OK 52 52 100 100 3.1-4.5 4707/2.9=76, 4708/2.9=76...(35) HB THR 99 - HD2 ARG 89 poor 20 44 55 82 4.0-9.5 2.1/10114=44, ~10114=30...(5) HB THR 99 - HD3 ARG 89 poor 19 63 30 - 3.7-10.4 HA SER 100 - HD2 ARG 89 poor 10 76 45 30 4.1-11.3 9161/10114=30 HA SER 100 - HD3 ARG 89 far 10 98 10 - 5.2-12.1 HA ARG 49 - HD3 ARG 140 far 2 45 5 - 5.4-18.3 HA ARG 49 - HD2 ARG 140 far 0 66 0 - 6.4-18.2 HA SER 138 - HD2 ARG 140 far 0 48 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 32 0 - 8.3-8.9 HA PRO 118 - HD2 ARG 140 far 0 80 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (1.93, 3.23, 43.40 ppm; 3.74 A): 5 out of 23 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.0-3.8 3.5=100 HB2 ARG 140 + HD2 ARG 140 OK 87 87 100 100 2.1-4.1 3.4=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 3.0-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 63 63 100 100 2.0-4.1 3.4=100 HB ILE 136 + HD2 ARG 140 OK 49 66 75 100 3.1-5.9 2.1/10334=36, ~11575=31...(28) HB ILE 136 - HD3 ARG 140 poor 11 45 25 - 4.2-6.7 HB2 LYS 86 - HD2 ARG 89 far 3 65 5 - 5.1-11.0 HB2 LYS 86 - HD3 ARG 89 far 0 89 0 - 5.9-9.9 HG13 ILE 83 - HD2 ARG 140 far 0 70 0 - 7.2-13.0 HG2 PRO 52 - HD2 ARG 140 far 0 88 0 - 8.2-17.6 HG13 ILE 83 - HD3 ARG 140 far 0 49 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 85 0 - 8.7-12.7 HB2 MET 59 - HD2 ARG 89 far 0 70 0 - 8.8-14.9 HG2 PRO 52 - HD3 ARG 140 far 0 64 0 - 8.9-17.8 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 9.1-13.3 HB2 PRO 118 - HD2 ARG 140 far 0 81 0 - 9.4-17.4 HB3 PRO 52 - HD2 ARG 140 far 0 88 0 - 9.5-17.5 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 9.6-14.4 HB3 LEU 132 - HD3 ARG 140 far 0 61 0 - 9.8-12.7 HB3 PRO 52 - HD3 ARG 140 far 0 64 0 - 9.8-17.8 QE MET 68 - HD2 ARG 89 far 0 48 0 - 9.8-15.1 HG13 ILE 83 - HD2 ARG 89 far 0 62 0 - 9.9-15.3 HB3 MET 11 - HD2 ARG 89 far 0 42 0 - 10.0-26.2 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.90, 3.23, 43.40 ppm; 3.80 A): 7 out of 31 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.0-3.3 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 86 86 100 100 1.9-4.1 3.4=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-4.0 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 62 62 100 100 1.9-4.0 3.4=100 HB ILE 136 + HD2 ARG 140 OK 61 81 75 100 3.1-5.9 2.1/10334=36, ~11575=32...(28) HB2 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.1-4.1 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 35 35 100 100 2.0-4.1 3.4=100 HB ILE 136 - HD3 ARG 140 poor 15 58 25 - 4.2-6.7 HB3 LYS 93 - HD2 ARG 89 far 4 76 5 - 4.8-9.6 HB2 LYS 86 - HD2 ARG 89 far 3 67 5 - 5.1-11.0 HB2 ARG 144 - HD2 ARG 140 far 2 50 5 - 4.0-13.3 HB2 ARG 144 - HD3 ARG 140 far 2 34 5 - 3.1-13.3 HB ILE 101 - HD2 ARG 89 far 0 81 0 - 5.4-13.3 HB2 LYS 86 - HD3 ARG 89 far 0 90 0 - 5.9-9.9 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 6.1-9.6 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 79 0 - 7.2-13.0 HB3 ARG 141 - HD3 ARG 140 far 0 58 0 - 7.5-8.7 HB3 ARG 141 - HD2 ARG 140 far 0 81 0 - 7.7-8.8 HG13 ILE 83 - HD3 ARG 140 far 0 56 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 59 0 - 8.7-12.7 HB2 MET 59 - HD2 ARG 89 far 0 62 0 - 8.8-14.9 HB3 LYS 48 - HD3 ARG 140 far 0 39 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 89 0 - 9.3-13.6 HB2 PRO 118 - HD2 ARG 140 far 0 66 0 - 9.4-17.4 HB3 LYS 48 - HD2 ARG 140 far 0 57 0 - 9.6-21.1 HB3 LEU 132 - HD3 ARG 140 far 0 40 0 - 9.8-12.7 QE MET 68 - HD2 ARG 89 far 0 78 0 - 9.8-15.1 HB3 GLN 111 - HD3 ARG 140 far 0 65 0 - 9.8-13.7 HB2 ARG 144 - HD2 ARG 89 far 0 44 0 - 9.9-33.5 HG13 ILE 83 - HD2 ARG 89 far 0 70 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.67, 3.23, 43.40 ppm; 3.27 A): 5 out of 20 assignments used, quality = 1.00: * HG2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 ARG 140 + HD2 ARG 140 OK 83 83 100 100 2.3-3.0 2.9=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 59 59 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HD2 ARG 140 OK 28 81 35 98 4.2-7.6 2.3/10334=26, ~11575=21...(43) HB2 ARG 145 - HD3 ARG 140 far 10 65 15 - 2.4-13.4 HD2 LYS 93 - HD3 ARG 89 far 5 96 5 - 4.5-11.9 HB2 ARG 145 - HD2 ARG 140 far 4 89 5 - 4.2-13.4 HD3 LYS 93 - HD2 ARG 89 far 3 69 5 - 4.6-12.4 HD3 LYS 93 - HD3 ARG 89 far 0 92 0 - 4.8-11.7 HG13 ILE 136 - HD3 ARG 140 far 0 58 0 - 4.9-7.3 HD2 LYS 93 - HD2 ARG 89 far 0 73 0 - 5.4-12.0 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 5.5-10.2 HB2 LYS 114 - HD3 ARG 140 far 0 54 0 - 5.8-11.2 HB2 LYS 114 - HD2 ARG 140 far 0 77 0 - 6.4-11.6 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 6.7-10.8 HG3 ARG 141 - HD2 ARG 140 far 0 74 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 52 0 - 7.2-10.1 HB2 ARG 145 - HD2 ARG 89 far 0 80 0 - 8.6-31.0 HB2 ARG 145 - HD3 ARG 89 far 0 100 0 - 9.2-30.3 Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.72, 3.23, 43.40 ppm; 3.28 A): 4 out of 19 assignments used, quality = 1.00: * HG3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG3 ARG 140 + HD2 ARG 140 OK 77 77 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 54 54 100 100 2.2-3.0 2.9=100 HB3 ARG 109 - HD2 ARG 140 far 4 89 5 - 4.7-12.4 HB2 ARG 49 - HD2 ARG 140 far 4 75 5 - 4.3-16.4 HB3 ARG 144 - HD3 ARG 140 far 3 64 5 - 4.6-12.0 HB2 ARG 49 - HD3 ARG 140 far 3 53 5 - 3.7-16.4 HB3 ARG 109 - HD3 ARG 140 far 0 65 0 - 5.2-13.7 HB3 ARG 144 - HD2 ARG 140 far 0 88 0 - 5.7-11.9 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 7.1-13.0 HB2 LYS 85 - HD3 ARG 89 far 0 71 0 - 8.2-13.2 HB2 LYS 85 - HD2 ARG 89 far 0 50 0 - 8.2-13.0 HB ILE 83 - HD2 ARG 140 far 0 50 0 - 8.3-13.8 HD2 LYS 86 - HD3 ARG 89 far 0 73 0 - 8.3-11.9 HD2 LYS 86 - HD2 ARG 140 far 0 59 0 - 8.8-16.6 HB3 ARG 109 - HD2 ARG 89 far 0 80 0 - 9.0-15.9 HD2 LYS 86 - HD3 ARG 140 far 0 40 0 - 9.2-17.2 HB ILE 83 - HD3 ARG 140 far 0 34 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (3.25, 3.23, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HD3 ARG 89 + HD3 ARG 89 OK 93 93 - 100 HD2 ARG 89 + HD2 ARG 89 OK 81 81 - 100 HD2 ARG 140 + HD2 ARG 140 OK 57 57 - 100 Reference assignment not found: HD2 ARG 89 - HD3 ARG 89 Peak 2905 from cnoeabs.peaks (3.23, 3.23, 43.40 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HD3 ARG 89 OK 100 100 - 100 HD2 ARG 140 + HD2 ARG 140 OK 83 83 - 100 HD2 ARG 89 + HD2 ARG 89 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 50 50 - 100 Peak 2907 from cnoeabs.peaks (7.75, 4.08, 58.53 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HA GLU 90 OK 100 100 100 100 2.7-2.9 2.9=100 H SER 100 - HA GLU 90 far 0 63 0 - 5.6-13.3 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (4.08, 4.08, 58.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 2909 from cnoeabs.peaks (2.03, 4.08, 58.53 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 78 78 100 100 2.2-2.4 3.0=100 HG2 PRO 98 - HA GLU 90 far 0 85 0 - 8.4-13.6 QE MET 11 - HA GLU 90 far 0 71 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (2.00, 4.08, 58.53 ppm; 3.30 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 GLU 90 + HA GLU 90 OK 78 78 100 100 2.7-3.0 3.0=100 QE MET 59 - HA GLU 90 far 0 90 0 - 6.4-12.2 HB3 GLU 75 - HA GLU 90 far 0 60 0 - 7.3-11.5 QE MET 11 - HA GLU 90 far 0 100 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (2.27, 4.08, 58.53 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 90 + HA GLU 90 OK 99 100 100 99 2.6-3.9 3.8=85, 1.8/2939=47...(16) HG3 GLU 90 + HA GLU 90 OK 90 90 100 99 2.7-4.0 3.8=85, 1.8/2932=47...(16) HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (2.26, 4.08, 58.53 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 90 + HA GLU 90 OK 98 100 100 98 2.7-4.0 3.8=74, 1.8/2932=44...(16) HG2 GLU 90 + HA GLU 90 OK 89 90 100 98 2.6-3.9 3.8=74, 1.8/2939=44...(16) Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (7.53, 4.08, 58.53 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HA GLU 90 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 95 - HA GLU 90 far 5 99 5 - 5.7-7.9 H TRP 88 - HA GLU 90 far 0 99 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (7.62, 4.08, 58.53 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HA GLU 90 OK 100 100 100 100 3.3-4.5 7080=85, 7088/3021=73...(11) H LEU 97 - HA GLU 90 far 0 57 0 - 6.6-10.4 HD22 ASN 96 - HA GLU 90 far 0 83 0 - 7.6-12.1 Violated in 7 structures by 0.08 A. Peak 2915 from cnoeabs.peaks (1.84, 4.08, 58.53 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.95: * HB2 LYS 93 + HA GLU 90 OK 95 100 95 100 2.6-5.1 3021=100, 1.8/3033=77...(4) HB3 LYS 76 - HA GLU 90 far 0 92 0 - 6.0-10.3 HB3 MET 68 - HA GLU 90 far 0 85 0 - 8.0-12.1 HB3 LYS 85 - HA GLU 90 far 0 85 0 - 9.5-12.7 HG LEU 69 - HA GLU 90 far 0 89 0 - 9.9-13.2 Violated in 18 structures by 0.68 A. Peak 2916 from cnoeabs.peaks (1.89, 4.08, 58.53 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.97: * HB3 LYS 93 + HA GLU 90 OK 94 100 95 99 2.3-5.0 3033=93, 1.8/3021=75...(4) HB3 ARG 89 + HA GLU 90 OK 46 98 55 86 3.7-5.6 7033/2.9=50, ~7032=31...(7) QE MET 68 - HA GLU 90 far 0 90 0 - 6.7-10.5 HB3 LEU 69 - HA GLU 90 far 0 93 0 - 8.8-13.0 HB ILE 101 - HA GLU 90 far 0 97 0 - 8.9-16.0 HB2 LYS 24 - HA GLU 90 far 0 98 0 - 9.4-22.8 HB3 LYS 85 - HA GLU 90 far 0 60 0 - 9.5-12.7 HB2 LYS 86 - HA GLU 90 far 0 71 0 - 9.8-11.6 Violated in 11 structures by 0.10 A. Peak 2917 from cnoeabs.peaks (7.75, 2.03, 28.78 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-3.3 3.9=99, 7040/1.8=50...(23) H SER 100 - HB2 GLU 90 far 0 63 0 - 8.6-15.4 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (4.08, 2.03, 28.78 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HA THR 99 - HB2 GLU 90 far 0 68 0 - 6.5-12.5 Violated in 0 structures by 0.00 A. Peak 2919 from cnoeabs.peaks (2.03, 2.03, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 90 + HB2 GLU 90 OK 100 100 - 100 Peak 2920 from cnoeabs.peaks (2.00, 2.03, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLU 90 + HB2 GLU 90 OK 78 78 - 100 Reference assignment not found: HB3 GLU 90 - HB2 GLU 90 Peak 2921 from cnoeabs.peaks (2.27, 2.03, 28.78 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB2 GLU 90 far 9 90 10 - 5.1-10.2 HG3 GLU 81 - HB2 GLU 90 far 0 93 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (2.26, 2.03, 28.78 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 81 - HB2 GLU 90 far 0 57 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (7.53, 2.03, 28.78 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB2 GLU 90 OK 100 100 100 100 2.4-3.7 4.7=84, 7048/2917=69...(18) H TRP 88 - HB2 GLU 90 far 0 99 0 - 6.1-7.2 H LEU 95 - HB2 GLU 90 far 0 99 0 - 6.7-9.3 H LYS 86 - HB2 GLU 90 far 0 71 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (7.75, 2.00, 28.78 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + HB3 GLU 90 OK 100 100 100 100 3.2-3.6 3.9=92, 7039/1.8=49...(22) H SER 100 - HB3 GLU 90 far 0 63 0 - 7.7-15.5 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (4.08, 2.00, 28.78 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 99 - HB3 GLU 90 far 0 68 0 - 6.3-12.9 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (2.03, 2.00, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLU 90 + HB3 GLU 90 OK 78 78 - 100 Reference assignment not found: HB2 GLU 90 - HB3 GLU 90 Peak 2927 from cnoeabs.peaks (2.00, 2.00, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 90 + HB3 GLU 90 OK 100 100 - 100 Peak 2928 from cnoeabs.peaks (2.27, 2.00, 28.78 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.6-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 5.3-9.6 HG3 GLU 81 - HB3 GLU 90 far 0 93 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (2.26, 2.00, 28.78 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.4-3.0 3.0=100 HG3 GLU 81 - HB3 GLU 90 far 0 57 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (7.53, 2.00, 28.78 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 91 + HB3 GLU 90 OK 100 100 100 100 3.8-4.3 4.7=82, 7048/2924=70...(16) H LEU 95 - HB3 GLU 90 far 0 99 0 - 7.0-9.1 H TRP 88 - HB3 GLU 90 far 0 99 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2931 from cnoeabs.peaks (7.75, 2.27, 36.00 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 90 + HG2 GLU 90 OK 100 100 100 100 1.8-3.7 7041=53, 2924/3.0=51...(27) H GLU 90 + HG3 GLU 90 OK 73 73 100 100 1.7-3.1 2924/3.0=51, 2917/3.0=49...(26) H SER 100 - HG3 GLU 90 far 0 39 0 - 7.2-15.3 H GLU 90 - HG3 GLU 75 far 0 39 0 - 7.8-10.8 H SER 100 - HG2 GLU 90 far 0 63 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 2932 from cnoeabs.peaks (4.08, 2.27, 36.00 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 98 100 100 98 2.6-3.9 3.8=72, 2912/1.8=37...(16) HA GLU 90 + HG3 GLU 90 OK 72 73 100 98 2.7-4.0 3.8=72, 2911/1.8=35...(16) HA THR 99 - HG3 GLU 90 far 0 43 0 - 5.3-12.3 HA THR 99 - HG2 GLU 90 far 0 68 0 - 6.7-11.5 HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.1-10.4 HA LYS 24 - HG3 GLU 75 far 0 30 0 - 9.1-19.9 Violated in 0 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (2.03, 2.27, 36.00 ppm; 3.51 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.6-3.0 3.0=100 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.1-10.2 HB3 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.3-9.6 Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (2.00, 2.27, 36.00 ppm; 3.12 A): 5 out of 12 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.6-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.2-2.9 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.2-3.0 3.0=100 HB2 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.1-10.2 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.3-9.6 HB3 GLU 75 - HG3 GLU 90 far 0 37 0 - 7.0-11.9 QE MET 59 - HG3 GLU 90 far 0 60 0 - 7.6-13.5 HB3 GLU 75 - HG2 GLU 90 far 0 60 0 - 7.7-11.2 QE MET 59 - HG2 GLU 90 far 0 90 0 - 7.9-12.9 QE MET 113 - HG3 GLU 75 far 0 33 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (2.27, 2.27, 36.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HG2 GLU 90 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 76 76 - 100 HG3 GLU 90 + HG3 GLU 90 OK 60 60 - 100 HG3 GLU 75 + HG3 GLU 75 OK 31 31 - 100 Peak 2936 from cnoeabs.peaks (2.26, 2.27, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 90 + HG2 GLU 90 OK 90 90 - 100 HG3 GLU 90 + HG3 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 61 61 - 100 Reference assignment not found: HG3 GLU 90 - HG2 GLU 90 Peak 2937 from cnoeabs.peaks (7.53, 2.27, 36.00 ppm; 4.39 A): 3 out of 11 assignments used, quality = 1.00: * H ILE 91 + HG2 GLU 90 OK 100 100 100 100 2.6-4.4 2930/3.0=63, 2923/3.0=63...(21) H ILE 91 + HG3 GLU 90 OK 73 73 100 100 2.7-4.4 2930/3.0=63, 2923/3.0=63...(21) H TRP 88 + HG3 GLU 90 OK 36 71 70 73 5.1-6.9 7024/4.6=38...(9) H TRP 88 - HG2 GLU 90 far 15 99 15 - 5.0-6.6 H ILE 91 - HG3 GLU 75 far 0 39 0 - 6.0-8.7 H LEU 95 - HG2 GLU 90 far 0 99 0 - 6.1-10.3 H LEU 95 - HG3 GLU 75 far 0 37 0 - 7.5-10.8 H LEU 95 - HG3 GLU 90 far 0 70 0 - 7.5-10.7 H LYS 86 - HG2 GLU 90 far 0 71 0 - 7.8-9.8 H LYS 86 - HG3 GLU 90 far 0 45 0 - 7.9-10.0 H TRP 88 - HG3 GLU 75 far 0 37 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (7.75, 2.26, 36.00 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 90 + HG3 GLU 90 OK 100 100 100 100 1.7-3.1 7042=53, 2924/3.0=51...(26) H GLU 90 + HG2 GLU 90 OK 73 73 100 100 1.8-3.7 2924/3.0=51, 2917/3.0=49...(24) H SER 100 - HG3 GLU 90 far 0 63 0 - 7.2-15.3 H SER 100 - HG2 GLU 90 far 0 39 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (4.08, 2.26, 36.00 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 90 + HG3 GLU 90 OK 98 100 100 98 2.7-4.0 3.8=74, 2911/1.8=35...(15) HA GLU 90 + HG2 GLU 90 OK 72 73 100 98 2.6-3.9 3.8=74, 2912/1.8=38...(16) HA THR 99 - HG3 GLU 90 far 0 68 0 - 5.3-12.3 HA THR 99 - HG2 GLU 90 far 0 43 0 - 6.7-11.5 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (2.03, 2.26, 36.00 ppm; 3.31 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.6-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (2.00, 2.26, 36.00 ppm; 3.04 A): 5 out of 9 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.2-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.2-2.9 3.0=100 HB3 GLU 75 - HG3 GLU 90 far 0 60 0 - 7.0-11.9 QE MET 59 - HG3 GLU 90 far 0 90 0 - 7.6-13.5 HB3 GLU 75 - HG2 GLU 90 far 0 37 0 - 7.7-11.2 QE MET 59 - HG2 GLU 90 far 0 60 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (2.27, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 90 + HG3 GLU 90 OK 90 90 - 100 HG2 GLU 90 + HG2 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Reference assignment not found: HG2 GLU 90 - HG3 GLU 90 Peak 2943 from cnoeabs.peaks (2.26, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HG3 GLU 90 OK 100 100 - 100 HG2 GLU 90 + HG2 GLU 90 OK 60 60 - 100 HG3 GLU 142 + HG3 GLU 142 OK 35 35 - 100 Peak 2944 from cnoeabs.peaks (7.53, 2.26, 36.00 ppm; 4.34 A): 3 out of 8 assignments used, quality = 1.00: * H ILE 91 + HG3 GLU 90 OK 100 100 100 100 2.7-4.4 2930/3.0=62, 2923/3.0=61...(21) H ILE 91 + HG2 GLU 90 OK 73 73 100 100 2.6-4.4 2930/3.0=62, 2923/3.0=61...(20) H TRP 88 + HG3 GLU 90 OK 53 99 70 76 5.1-6.9 7024/4.6=38...(8) H TRP 88 - HG2 GLU 90 far 11 71 15 - 5.0-6.6 H LEU 95 - HG2 GLU 90 far 0 70 0 - 6.1-10.3 H LEU 95 - HG3 GLU 90 far 0 99 0 - 7.5-10.7 H LYS 86 - HG2 GLU 90 far 0 45 0 - 7.8-9.8 H LYS 86 - HG3 GLU 90 far 0 71 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (7.53, 3.70, 62.58 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 95 + HA ILE 91 OK 50 99 60 84 3.4-6.1 7110/9001=41...(17) H TRP 88 - HA ILE 91 far 0 99 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (3.70, 3.70, 62.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 91 + HA ILE 91 OK 100 100 - 100 Peak 2947 from cnoeabs.peaks (2.39, 3.70, 62.58 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 MET 59 - HA ILE 91 far 0 100 0 - 8.4-11.9 HG3 MET 59 - HA ILE 91 far 0 100 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (0.93, 3.70, 62.58 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 91 + HA ILE 91 OK 100 100 100 100 2.0-2.3 3.2=100 QD2 LEU 29 - HA ILE 91 far 0 96 0 - 5.1-12.5 HB2 LEU 108 - HA ILE 91 far 0 100 0 - 5.9-9.8 HB2 LEU 64 - HA ILE 91 far 0 99 0 - 7.9-12.4 QG1 VAL 63 - HA ILE 91 far 0 83 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (1.42, 3.70, 62.58 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-3.9 3.8=100 HG3 LYS 93 + HA ILE 91 OK 25 97 30 86 4.5-8.7 7091/7082=50...(8) HG2 LYS 24 - HA ILE 91 far 9 93 10 - 5.0-19.6 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (1.05, 3.70, 62.58 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-4.0 3.8=100 QD2 LEU 26 - HA ILE 91 far 0 65 0 - 5.6-12.3 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (0.32, 3.70, 62.58 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HA ILE 91 OK 100 100 100 100 1.8-3.2 2987=100, 2989/2963=55...(30) Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (8.67, 3.70, 62.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA ILE 91 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (4.17, 2.39, 35.83 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 2.1-3.3 2828=97, 8976/2.1=72...(26) HA PHE 38 - HG3 GLU 37 far 10 97 10 - 4.0-6.7 HA PHE 67 - HG3 GLU 37 far 0 68 0 - 7.8-12.6 HA LEU 64 - HB ILE 91 far 0 100 0 - 8.2-10.0 HG1 THR 74 - HB ILE 91 far 0 100 0 - 8.3-10.7 HA LYS 76 - HB ILE 91 far 0 87 0 - 8.7-9.7 HA PHE 67 - HB ILE 91 far 0 73 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2954 from cnoeabs.peaks (7.53, 2.39, 35.83 ppm; 3.73 A): 3 out of 4 assignments used, quality = 1.00: * H ILE 91 + HB ILE 91 OK 100 100 100 100 2.7-3.1 7055=100, 7056/2.1=74...(32) H TRP 88 + HB ILE 91 OK 39 99 40 100 4.5-5.8 3.0/2953=55, ~8976=31...(28) H LEU 95 + HB ILE 91 OK 25 99 35 71 4.3-7.0 9057/2.1=35, 2945/3.0=20...(13) H LYS 86 - HB ILE 91 far 0 71 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 2955 from cnoeabs.peaks (3.70, 2.39, 35.83 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 91 + HB ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 108 + HB ILE 91 OK 30 83 40 90 5.3-9.3 3.0/2957=35, 4.0/9265=24...(16) HA THR 107 - HB ILE 91 far 0 97 0 - 9.1-12.6 HB THR 74 - HB ILE 91 far 0 93 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (2.39, 2.39, 35.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 91 + HB ILE 91 OK 100 100 - 100 HG3 GLU 37 + HG3 GLU 37 OK 96 96 - 100 Peak 2957 from cnoeabs.peaks (0.93, 2.39, 35.83 ppm; 3.50 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 91 + HB ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 108 + HB ILE 91 OK 78 100 85 92 3.2-7.4 3.2/9265=18, ~3487=17...(31) QD2 LEU 29 - HB ILE 91 far 0 96 0 - 6.2-13.5 QD2 LEU 29 - HG3 GLU 37 far 0 91 0 - 7.2-13.5 HB2 LEU 64 - HB ILE 91 far 0 99 0 - 7.7-10.9 QG1 VAL 63 - HB ILE 91 far 0 83 0 - 9.6-13.0 QG2 VAL 63 - HB ILE 91 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (1.42, 2.39, 35.83 ppm; 4.28 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 LYS 36 + HG3 GLU 37 OK 70 88 80 99 4.2-6.3 1.8/9800=68, ~10800=46...(14) HB2 ARG 35 - HG3 GLU 37 poor 15 75 20 - 4.5-8.2 HG3 LYS 93 - HB ILE 91 far 10 97 10 - 5.5-9.6 HG2 LYS 24 - HB ILE 91 far 0 93 0 - 7.1-19.6 HG2 LYS 24 - HG3 GLU 37 far 0 88 0 - 7.4-20.4 HB3 LYS 123 - HG3 GLU 37 far 0 63 0 - 7.8-18.5 HB3 LEU 66 - HG3 GLU 37 far 0 63 0 - 7.9-12.5 HB3 LEU 66 - HB ILE 91 far 0 68 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (1.05, 2.39, 35.83 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 ARG 35 - HG3 GLU 37 far 11 73 15 - 5.1-9.8 QD2 LEU 26 - HB ILE 91 far 0 65 0 - 5.7-12.1 QD2 LEU 26 - HG3 GLU 37 far 0 60 0 - 6.4-12.9 HB2 LEU 116 - HB ILE 91 far 0 96 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (0.32, 2.39, 35.83 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 91 + HB ILE 91 OK 100 100 100 100 3.0-3.2 3.2=100 HG2 LYS 123 - HG3 GLU 37 far 0 83 0 - 5.8-17.4 QD2 LEU 42 - HG3 GLU 37 far 0 86 0 - 6.8-12.2 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (8.67, 2.39, 35.83 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HB ILE 91 OK 100 100 100 100 2.2-2.9 7069=100, 7070/2.1=79...(27) Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (7.53, 0.93, 18.02 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.6-3.8 7056=91, 7055/2.1=68...(33) H LEU 95 + QG2 ILE 91 OK 50 99 65 78 3.4-5.8 7110/10082=27, 9057=26...(17) H TRP 88 - QG2 ILE 91 far 0 99 0 - 5.2-6.5 H LYS 86 - QG2 ILE 91 far 0 71 0 - 7.8-9.2 Violated in 14 structures by 0.15 A. Peak 2963 from cnoeabs.peaks (3.70, 0.93, 18.02 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.0-2.3 3.2=84, 2987/2989=51...(38) HA LEU 108 - QG2 ILE 91 far 4 83 5 - 4.5-8.9 HB THR 74 - QG2 ILE 91 far 0 93 0 - 6.4-8.2 HA THR 107 - QG2 ILE 91 far 0 97 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 2964 from cnoeabs.peaks (2.39, 0.93, 18.02 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 MET 59 - QG2 ILE 91 far 0 100 0 - 5.8-9.8 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 6.3-10.9 HG2 GLN 25 - QG2 ILE 91 far 0 100 0 - 8.1-12.9 HG3 GLN 25 - QG2 ILE 91 far 0 93 0 - 8.4-13.1 QE MET 46 - QG2 ILE 91 far 0 57 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2965 from cnoeabs.peaks (0.93, 0.93, 18.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 91 + QG2 ILE 91 OK 100 100 - 100 Peak 2966 from cnoeabs.peaks (1.42, 0.93, 18.02 ppm; 3.50 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.9-3.2 3.2=100 HG2 LYS 24 - QG2 ILE 91 far 9 93 10 - 4.7-15.0 HG3 LYS 93 - QG2 ILE 91 far 0 97 0 - 5.5-8.8 HB3 LEU 66 - QG2 ILE 91 far 0 68 0 - 7.2-9.1 HG LEU 116 - QG2 ILE 91 far 0 76 0 - 7.3-9.6 HB2 ARG 35 - QG2 ILE 91 far 0 81 0 - 9.0-13.9 HD2 LYS 114 - QG2 ILE 91 far 0 87 0 - 9.5-13.6 HB3 LYS 114 - QG2 ILE 91 far 0 93 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (1.05, 0.93, 18.02 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.0-3.0 3.2=77, 2.1/2989=64...(27) QD2 LEU 26 - QG2 ILE 91 far 3 65 5 - 3.5-9.9 HB2 LEU 116 - QG2 ILE 91 far 0 96 0 - 7.3-9.8 HG2 ARG 35 - QG2 ILE 91 far 0 78 0 - 8.4-14.6 QG2 THR 110 - QG2 ILE 91 far 0 89 0 - 8.4-11.0 QG2 VAL 53 - QG2 ILE 91 far 0 99 0 - 9.9-12.5 Violated in 1 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (0.32, 0.93, 18.02 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 91 + QG2 ILE 91 OK 100 100 100 100 1.5-2.7 2989=100, 2.1/2967=56...(33) QD2 LEU 42 - QG2 ILE 91 far 0 92 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 2969 from cnoeabs.peaks (8.67, 0.93, 18.02 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + QG2 ILE 91 OK 100 100 100 100 3.6-4.0 7070=100, 7069/2.1=74...(27) Violated in 14 structures by 0.16 A. Peak 2970 from cnoeabs.peaks (7.53, 1.42, 27.10 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.5-2.7 7057=100, 7058/1.8=82...(33) H TRP 88 + HG12 ILE 91 OK 99 99 100 100 3.0-4.7 3.0/10067=47...(31) H LEU 95 - HG12 ILE 91 far 0 99 0 - 6.0-8.6 H LYS 86 - HG12 ILE 91 far 0 71 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (3.70, 1.42, 27.10 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.8-3.9 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 83 0 - 6.7-10.9 HB THR 74 - HG12 ILE 91 far 0 93 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (2.39, 1.42, 27.10 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 MET 59 - HG12 ILE 91 far 0 100 0 - 8.9-12.4 HG3 MET 59 - HG12 ILE 91 far 0 100 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (0.93, 1.42, 27.10 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.9-3.2 3.2=100 HB2 LEU 108 + HG12 ILE 91 OK 28 100 30 94 4.2-8.9 2957/3.0=25, 2981/1.8=24...(35) QD2 LEU 29 - HG12 ILE 91 far 0 96 0 - 7.8-15.1 HB2 LEU 64 - HG12 ILE 91 far 0 99 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2974 from cnoeabs.peaks (1.42, 1.42, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG12 ILE 91 OK 100 100 - 100 Peak 2975 from cnoeabs.peaks (1.05, 1.42, 27.10 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - HG12 ILE 91 far 0 65 0 - 7.4-14.1 Violated in 0 structures by 0.00 A. Peak 2976 from cnoeabs.peaks (0.32, 1.42, 27.10 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2978 from cnoeabs.peaks (7.53, 1.05, 27.10 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-3.7 7058=100, 7057/1.8=84...(30) H TRP 88 + HG13 ILE 91 OK 74 99 75 100 3.6-5.8 3.0/8989=49...(25) H LEU 95 - HG13 ILE 91 far 0 99 0 - 6.0-9.2 H LYS 86 - HG13 ILE 91 far 0 71 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2979 from cnoeabs.peaks (3.70, 1.05, 27.10 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.8-4.0 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 83 0 - 6.3-11.9 HB THR 74 - HG13 ILE 91 far 0 93 0 - 7.2-11.5 HA THR 107 - HG13 ILE 91 far 0 97 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (2.39, 1.05, 27.10 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 MET 59 - HG13 ILE 91 far 0 100 0 - 9.1-12.5 HG3 MET 59 - HG13 ILE 91 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (0.93, 1.05, 27.10 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.0-3.0 3.2=100 HB2 LEU 108 + HG13 ILE 91 OK 46 100 50 93 3.9-10.1 2957/3.0=24...(35) QD2 LEU 29 - HG13 ILE 91 far 0 96 0 - 7.7-14.7 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (1.42, 1.05, 27.10 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 93 - HG13 ILE 91 far 0 97 0 - 7.2-11.5 HG2 LYS 24 - HG13 ILE 91 far 0 93 0 - 8.0-20.7 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.05, 1.05, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG13 ILE 91 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (0.32, 1.05, 27.10 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (7.53, 0.32, 10.52 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-3.5 7059=91, 7057/2.1=66...(35) H TRP 88 + QD1 ILE 91 OK 69 99 70 100 4.1-5.2 8885/11029=42...(31) H LEU 95 - QD1 ILE 91 far 0 99 0 - 5.3-7.4 H LYS 86 - QD1 ILE 91 far 0 71 0 - 6.1-7.6 Violated in 1 structures by 0.00 A. Peak 2987 from cnoeabs.peaks (3.70, 0.32, 10.52 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-3.2 2951=85, 2963/2989=50...(30) HB THR 74 - QD1 ILE 91 far 0 93 0 - 6.1-7.7 HA LEU 108 - QD1 ILE 91 far 0 83 0 - 7.1-10.2 Violated in 1 structures by 0.01 A. Peak 2988 from cnoeabs.peaks (2.39, 0.32, 10.52 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + QD1 ILE 91 OK 100 100 100 100 3.0-3.2 3.2=100 HG2 MET 59 - QD1 ILE 91 far 0 100 0 - 8.5-11.8 HG3 MET 59 - QD1 ILE 91 far 0 100 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 2989 from cnoeabs.peaks (0.93, 0.32, 10.52 ppm; 2.79 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.5-2.7 2968=97, 2967/2.1=55...(33) HB2 LEU 108 - QD1 ILE 91 far 0 100 0 - 5.2-8.8 QD2 LEU 29 - QD1 ILE 91 far 0 96 0 - 6.2-12.0 HB2 LEU 64 - QD1 ILE 91 far 0 99 0 - 8.9-12.1 QG1 VAL 63 - QD1 ILE 91 far 0 83 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (1.42, 0.32, 10.52 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 93 - QD1 ILE 91 far 0 97 0 - 5.3-9.6 HG2 LYS 24 - QD1 ILE 91 far 0 93 0 - 6.0-17.6 HG LEU 116 - QD1 ILE 91 far 0 76 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (1.05, 0.32, 10.52 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 26 - QD1 ILE 91 far 0 65 0 - 5.8-12.1 HB2 LEU 116 - QD1 ILE 91 far 0 96 0 - 9.0-11.8 HG2 ARG 35 - QD1 ILE 91 far 0 78 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 2992 from cnoeabs.peaks (0.32, 0.32, 10.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + QD1 ILE 91 OK 100 100 - 100 Peak 2994 from cnoeabs.peaks (8.67, 3.65, 66.86 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HA THR 92 OK 100 100 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (3.65, 3.65, 66.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 92 + HA THR 92 OK 100 100 - 100 Peak 2996 from cnoeabs.peaks (4.24, 3.65, 66.86 ppm; 3.93 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HA LYS 93 + HA THR 92 OK 67 68 100 99 4.7-5.0 4.8=54, 3.6/10095=30...(25) HA LEU 95 + HA THR 92 OK 34 63 55 98 4.7-6.2 4.0/9067=51, 3.0/9016=35...(27) HB THR 99 - HA THR 92 far 4 78 5 - 5.4-9.5 HA THR 102 - HA THR 92 far 0 60 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2997 from cnoeabs.peaks (1.15, 3.65, 66.86 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.1-2.5 3.2=100 QD1 LEU 69 + HA THR 92 OK 26 96 45 60 3.2-6.9 9074/9067=17...(20) HG LEU 64 - HA THR 92 far 5 90 5 - 4.9-7.6 HB2 LEU 72 - HA THR 92 far 0 96 0 - 5.5-7.2 QD1 LEU 26 - HA THR 92 far 0 71 0 - 6.3-11.1 HG2 LYS 76 - HA THR 92 far 0 97 0 - 9.2-10.6 QG2 THR 18 - HA THR 92 far 0 92 0 - 9.3-21.6 Violated in 0 structures by 0.00 A. Peak 2998 from cnoeabs.peaks (7.62, 3.65, 66.86 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 93 + HA THR 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 97 + HA THR 92 OK 57 57 100 100 2.7-5.2 4.8/9116=59...(22) HD22 ASN 96 - HA THR 92 poor 11 83 40 32 3.1-8.7 5.5/9086=27, 3010/4.8=6 H LEU 66 - HA THR 92 far 0 89 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (4.29, 4.24, 67.71 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HB THR 92 OK 100 100 100 100 4.3-5.4 8947/2.1=83, 2858=75...(16) HB THR 99 + HB THR 92 OK 36 63 70 82 3.1-8.3 ~10163=35, ~10120=32...(9) HA LEU 95 - HB THR 92 far 0 78 0 - 6.2-7.8 HA SER 100 - HB THR 92 far 0 98 0 - 7.3-10.6 Violated in 11 structures by 0.21 A. Peak 3000 from cnoeabs.peaks (8.67, 4.24, 67.71 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + HB THR 92 OK 100 100 100 100 3.6-3.7 7075=100, 7076/2.1=86...(26) Violated in 0 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (3.65, 4.24, 67.71 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 92 + HB THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HD3 PRO 12 - HB THR 92 far 0 99 0 - 5.8-20.2 HA2 GLY 94 - HB THR 92 far 0 92 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (4.24, 4.24, 67.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 92 + HB THR 92 OK 100 100 - 100 Peak 3003 from cnoeabs.peaks (1.15, 4.24, 67.71 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 92 + HB THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 - HB THR 92 far 5 96 5 - 4.5-8.7 HG LEU 64 - HB THR 92 far 0 90 0 - 5.6-8.8 HB2 LEU 72 - HB THR 92 far 0 96 0 - 7.7-9.4 QD1 LEU 26 - HB THR 92 far 0 71 0 - 8.2-12.8 QG2 THR 18 - HB THR 92 far 0 92 0 - 8.2-21.0 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (7.62, 4.24, 67.71 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 93 + HB THR 92 OK 100 100 100 100 3.1-4.0 7086/2.1=71, 3.2/7075=60...(31) H LEU 97 + HB THR 92 OK 55 57 100 97 1.9-5.0 9099=35, 11420/2.1=30...(20) HD22 ASN 96 - HB THR 92 poor 17 83 20 - 3.5-8.8 H LEU 66 - HB THR 92 far 0 89 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (8.67, 1.15, 22.16 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 92 + QG2 THR 92 OK 100 100 100 100 1.7-3.0 7076=100, 7075/2.1=55...(32) H ILE 56 - QG2 THR 18 far 0 34 0 - 5.8-18.5 Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (3.65, 1.15, 22.16 ppm; 2.95 A): 1 out of 7 assignments used, quality = 0.99: * HA THR 92 + QG2 THR 92 OK 99 100 100 99 2.1-2.5 3.2=77, 2.9/7076=46...(29) HD3 PRO 12 - QG2 THR 18 far 0 39 0 - 5.2-14.2 HA2 GLY 94 - QG2 THR 92 far 0 92 0 - 6.6-7.6 HD3 PRO 12 - QG2 THR 92 far 0 99 0 - 6.7-18.7 HA ILE 83 - QG2 THR 92 far 0 93 0 - 7.2-9.9 HA2 GLY 94 - QG2 THR 18 far 0 33 0 - 9.1-23.1 HA THR 92 - QG2 THR 18 far 0 40 0 - 9.3-21.6 Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (4.24, 1.15, 22.16 ppm; 2.70 A): 1 out of 11 assignments used, quality = 1.00: * HB THR 92 + QG2 THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 99 - QG2 THR 92 poor 20 78 25 - 3.2-8.3 HA LYS 93 - QG2 THR 92 far 0 68 0 - 5.3-5.4 HA LEU 95 - QG2 THR 92 far 0 63 0 - 6.3-7.3 HA THR 102 - QG2 THR 92 far 0 60 0 - 6.7-10.0 HA LYS 93 - QG2 THR 18 far 0 22 0 - 7.1-19.9 HB THR 99 - QG2 THR 18 far 0 26 0 - 7.4-21.4 HB THR 102 - QG2 THR 18 far 0 36 0 - 7.7-24.5 HB THR 102 - QG2 THR 92 far 0 97 0 - 8.2-10.8 HB THR 92 - QG2 THR 18 far 0 40 0 - 8.2-21.0 HA LYS 85 - QG2 THR 92 far 0 83 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (1.15, 1.15, 22.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 92 + QG2 THR 92 OK 100 100 - 100 QG2 THR 18 + QG2 THR 18 OK 33 33 - 100 Peak 3009 from cnoeabs.peaks (7.62, 1.15, 22.16 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 93 + QG2 THR 92 OK 100 100 100 100 3.4-4.1 7086=92, 3.2/7076=60...(30) H LEU 97 + QG2 THR 92 OK 50 57 90 96 3.2-6.0 11420=35, 2.9/9033=35...(19) HD22 ASN 96 - QG2 THR 92 far 8 83 10 - 3.2-9.1 HD22 ASN 96 - QG2 THR 18 far 0 28 0 - 5.1-18.9 H LEU 66 - QG2 THR 18 far 0 31 0 - 6.7-19.1 H LEU 66 - QG2 THR 92 far 0 89 0 - 7.9-10.6 H VAL 82 - QG2 THR 92 far 0 97 0 - 8.5-10.8 H LYS 93 - QG2 THR 18 far 0 40 0 - 9.1-21.9 Violated in 10 structures by 0.09 A. Peak 3010 from cnoeabs.peaks (7.62, 4.22, 58.90 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + HA LYS 93 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 97 - HA LYS 93 poor 11 57 20 - 3.2-6.2 HD22 ASN 96 - HA LYS 93 poor 10 83 30 40 2.3-7.8 4.4/11615=25...(4) H LEU 66 - HA LYS 93 far 0 89 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 3011 from cnoeabs.peaks (4.22, 4.22, 58.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 93 + HA LYS 93 OK 100 100 - 100 Peak 3012 from cnoeabs.peaks (1.84, 4.22, 58.90 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 28 - HA LYS 93 far 0 93 0 - 6.0-17.4 HB3 MET 68 - HA LYS 93 far 0 85 0 - 6.6-9.5 HB2 MET 11 - HA LYS 93 far 0 65 0 - 7.4-20.5 HG LEU 69 - HA LYS 93 far 0 89 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (1.89, 4.22, 58.90 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 24 - HA LYS 93 far 0 98 0 - 5.3-19.5 HB2 MET 59 - HA LYS 93 far 0 63 0 - 5.3-11.1 QE MET 68 - HA LYS 93 far 0 90 0 - 6.2-9.1 HB ILE 101 - HA LYS 93 far 0 97 0 - 6.3-14.6 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.4-9.4 HB3 LEU 69 - HA LYS 93 far 0 93 0 - 8.2-12.8 HB3 GLN 111 - HA LYS 93 far 0 99 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (1.53, 4.22, 58.90 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 3.3-4.2 3046=100, 1.8/3057=76...(24) HB2 LEU 29 - HA LYS 93 far 0 100 0 - 6.9-13.0 HG3 PRO 57 - HA LYS 93 far 0 98 0 - 8.6-14.8 HG3 LYS 76 - HA LYS 93 far 0 100 0 - 10.0-12.3 Violated in 19 structures by 0.47 A. Peak 3015 from cnoeabs.peaks (1.41, 4.22, 58.90 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-3.7 3057=100, 1.8/3046=76...(26) HG2 LYS 24 - HA LYS 93 far 10 100 10 - 4.0-20.6 HG12 ILE 91 - HA LYS 93 far 0 97 0 - 8.2-9.1 Violated in 8 structures by 0.08 A. Peak 3016 from cnoeabs.peaks (1.68, 4.22, 58.90 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-5.1 3069/3.0=79...(40) HD3 LYS 93 + HA LYS 93 OK 65 65 100 100 1.9-4.8 3.0/3057=75, 3.0/3046=75...(43) HG LEU 97 - HA LYS 93 poor 20 99 20 - 4.4-8.4 HB2 LEU 95 - HA LYS 93 far 5 96 5 - 5.4-7.8 HB3 LEU 95 - HA LYS 93 far 4 71 5 - 5.2-8.1 HG2 ARG 89 - HA LYS 93 far 0 96 0 - 6.4-10.7 HB2 MET 68 - HA LYS 93 far 0 90 0 - 6.8-10.0 HB VAL 71 - HA LYS 93 far 0 96 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (1.65, 4.22, 58.90 ppm; 4.22 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 93 + HA LYS 93 OK 100 100 100 100 1.9-4.8 3052/3046=82...(43) HD2 LYS 93 + HA LYS 93 OK 65 65 100 100 2.2-5.1 3.0/3057=79, 3.0/3046=79...(40) HD2 LYS 24 - HA LYS 93 far 8 78 10 - 3.4-21.5 HB2 LEU 95 - HA LYS 93 far 5 92 5 - 5.4-7.8 HG2 ARG 89 - HA LYS 93 far 0 92 0 - 6.4-10.7 HB2 MET 68 - HA LYS 93 far 0 97 0 - 6.8-10.0 HB VAL 71 - HA LYS 93 far 0 92 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (2.95, 4.22, 58.90 ppm; 6.07 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-5.8 5.9=100 HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 1.8-5.8 5.9=100 HE2 LYS 61 - HA LYS 93 far 0 92 0 - 8.5-19.6 HB2 ASP 30 - HA LYS 93 far 0 63 0 - 8.6-16.5 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (2.94, 4.22, 58.90 ppm; 6.02 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 93 + HA LYS 93 OK 100 100 100 100 1.8-5.8 5.9=100 HE2 LYS 93 + HA LYS 93 OK 97 97 100 100 2.1-5.8 5.9=100 HE2 LYS 61 - HA LYS 93 far 0 100 0 - 8.5-19.6 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (7.81, 4.22, 58.90 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HA LYS 93 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 26 - HA LYS 93 far 0 92 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 3021 from cnoeabs.peaks (4.08, 1.84, 32.09 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.93: * HA GLU 90 + HB2 LYS 93 OK 93 100 95 98 2.6-5.1 2915=83, 3033/1.8=71...(4) HA THR 99 - HB2 LYS 93 far 3 68 5 - 4.6-11.8 HA GLU 90 - HB3 LYS 76 far 0 73 0 - 6.0-10.3 HA LYS 24 - HB2 LYS 93 far 0 89 0 - 8.2-20.3 Violated in 18 structures by 0.87 A. Peak 3022 from cnoeabs.peaks (7.62, 1.84, 32.09 ppm; 2.99 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.1-3.6 7088=100, 7089/1.8=70...(40) H VAL 82 + HB3 LYS 76 OK 33 68 55 88 3.5-7.6 ~8655=19, 3045/3.0=14...(24) HD22 ASN 96 - HB2 LYS 93 far 4 83 5 - 4.3-9.8 H LEU 97 - HB2 LYS 93 far 0 57 0 - 5.4-8.3 H LYS 93 - HB3 LYS 76 far 0 73 0 - 8.1-12.2 Violated in 11 structures by 0.13 A. Peak 3023 from cnoeabs.peaks (4.22, 1.84, 32.09 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 68 0 - 5.5-6.7 HA LYS 85 - HB3 LYS 76 far 0 72 0 - 7.5-11.4 HA ILE 101 - HB2 LYS 93 far 0 100 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (1.84, 1.84, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HB2 LYS 93 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 62 62 - 100 Peak 3025 from cnoeabs.peaks (1.89, 1.84, 32.09 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB3 LYS 76 far 0 37 0 - 4.9-8.4 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 5.1-8.9 QE MET 68 - HB2 LYS 93 far 0 90 0 - 5.3-9.7 QE MET 68 - HB3 LYS 76 far 0 60 0 - 6.7-10.3 HB2 MET 59 - HB2 LYS 93 far 0 63 0 - 7.3-13.1 HB2 LYS 24 - HB2 LYS 93 far 0 98 0 - 7.4-21.1 HB3 LYS 93 - HB3 LYS 76 far 0 73 0 - 7.6-13.7 HB ILE 101 - HB2 LYS 93 far 0 97 0 - 8.4-16.3 HG13 ILE 83 - HB3 LYS 76 far 0 48 0 - 8.7-12.1 HB3 ARG 89 - HB3 LYS 76 far 0 69 0 - 9.0-12.1 HB3 LEU 69 - HB2 LYS 93 far 0 93 0 - 9.4-13.7 HB2 LYS 86 - HB3 LYS 76 far 0 45 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (1.53, 1.84, 32.09 ppm; 3.61 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.5 2.9=100 HG3 LYS 76 + HB3 LYS 76 OK 73 73 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 73 73 100 100 3.5-4.2 3.5=100 HG3 LYS 85 - HB3 LYS 76 poor 16 71 30 74 4.1-9.6 2618=15, ~2253=12...(18) HB2 LEU 29 - HB2 LYS 93 far 0 100 0 - 7.4-14.0 HG3 LYS 76 - HB2 LYS 93 far 0 100 0 - 7.7-11.7 HG2 LYS 93 - HB3 LYS 76 far 0 73 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.0-11.5 QB ALA 135 - HB3 LYS 76 far 0 73 0 - 8.6-12.6 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3027 from cnoeabs.peaks (1.41, 1.84, 32.09 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 91 - HB3 LYS 76 far 0 67 0 - 5.0-6.3 HG2 LYS 24 - HB2 LYS 93 far 0 100 0 - 5.6-21.8 HG12 ILE 91 - HB2 LYS 93 far 0 97 0 - 6.6-8.9 HG3 LYS 93 - HB3 LYS 76 far 0 73 0 - 7.9-15.4 HG2 LYS 86 - HB3 LYS 76 far 0 46 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (1.68, 1.84, 32.09 ppm; 3.81 A): 2 out of 17 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.3-4.2 3.4=100 HD3 LYS 93 + HB2 LYS 93 OK 65 65 100 100 2.2-4.2 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 5 96 5 - 5.0-10.1 HG LEU 97 - HB2 LYS 93 far 0 99 0 - 5.5-10.1 HB2 LYS 85 - HB3 LYS 76 far 0 50 0 - 5.8-9.4 HB3 LEU 95 - HB2 LYS 93 far 0 71 0 - 6.3-9.4 HB2 LEU 95 - HB2 LYS 93 far 0 96 0 - 6.4-9.3 HB2 MET 68 - HB2 LYS 93 far 0 90 0 - 6.7-11.0 HD3 LYS 93 - HB3 LYS 76 far 0 41 0 - 6.7-15.8 HB3 LEU 95 - HB3 LYS 76 far 0 45 0 - 6.9-16.4 HD2 LYS 93 - HB3 LYS 76 far 0 73 0 - 7.0-16.9 HB2 LEU 95 - HB3 LYS 76 far 0 66 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 76 far 0 66 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 62 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 66 0 - 8.7-12.4 HD2 LYS 86 - HB3 LYS 76 far 0 48 0 - 9.3-12.1 HB VAL 71 - HB2 LYS 93 far 0 96 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3029 from cnoeabs.peaks (1.65, 1.84, 32.09 ppm; 3.55 A): 2 out of 13 assignments used, quality = 1.00: * HD3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-4.2 3.4=100 HD2 LYS 93 + HB2 LYS 93 OK 65 65 100 100 2.3-4.2 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 92 0 - 5.0-10.1 HD2 LYS 24 - HB2 LYS 93 far 0 78 0 - 5.6-23.0 HB2 LEU 95 - HB2 LYS 93 far 0 92 0 - 6.4-9.3 HB2 MET 68 - HB2 LYS 93 far 0 97 0 - 6.7-11.0 HD3 LYS 93 - HB3 LYS 76 far 0 73 0 - 6.7-15.8 HD2 LYS 93 - HB3 LYS 76 far 0 41 0 - 7.0-16.9 HB2 LEU 95 - HB3 LYS 76 far 0 62 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 76 far 0 62 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 66 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 62 0 - 8.7-12.4 HB VAL 71 - HB2 LYS 93 far 0 92 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (2.95, 1.84, 32.09 ppm; 5.80 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.6-4.8 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 3.9-5.2 5.1=100 HE3 LYS 85 + HB3 LYS 76 OK 40 72 65 87 3.8-10.6 3.5/2618=17, ~2257=16...(18) HE2 LYS 85 + HB3 LYS 76 OK 38 73 60 87 3.7-9.2 3.5/2618=17, ~2257=16...(18) HE3 LYS 93 - HB3 LYS 76 far 0 68 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 50 0 - 8.3-10.2 HB2 ASP 30 - HB2 LYS 93 far 0 63 0 - 9.1-17.3 HE2 LYS 93 - HB3 LYS 76 far 0 73 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (2.94, 1.84, 32.09 ppm; 5.75 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.9-5.2 5.1=100 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 100 3.6-4.8 5.1=100 HE3 LYS 85 + HB3 LYS 76 OK 38 73 60 86 3.8-10.6 3.5/2618=17, ~2257=16...(18) HE2 LYS 85 + HB3 LYS 76 OK 36 69 60 87 3.7-9.2 3.5/2618=17, ~2257=16...(18) HE3 LYS 93 - HB3 LYS 76 far 0 73 0 - 8.3-16.9 HE2 LYS 93 - HB3 LYS 76 far 0 68 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (7.81, 1.84, 32.09 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HB2 LYS 93 OK 100 100 100 100 2.3-4.3 7100=89, 3044/1.8=72...(35) H GLY 94 - HB3 LYS 76 far 0 73 0 - 8.0-11.9 Violated in 11 structures by 0.26 A. Peak 3033 from cnoeabs.peaks (4.08, 1.89, 32.09 ppm; 3.13 A): 1 out of 10 assignments used, quality = 0.76: * HA GLU 90 + HB3 LYS 93 OK 76 100 85 90 2.3-5.0 3021/1.8=63, 2916=50...(4) HA THR 99 - HB3 LYS 93 poor 6 68 30 29 2.9-11.0 3.2/9152=18, 7080/7089=7...(4) HA LEU 26 - HB2 LYS 36 far 0 63 0 - 4.7-10.7 HA LYS 34 - HB2 LYS 36 far 0 64 0 - 4.8-7.9 HA LYS 24 - HB2 LYS 36 far 0 51 0 - 5.5-15.3 HD3 PRO 33 - HB2 LYS 36 far 0 51 0 - 5.5-10.9 HD2 PRO 33 - HB2 LYS 36 far 0 39 0 - 5.6-10.9 HA PRO 52 - HB3 LYS 48 far 0 48 0 - 6.5-8.5 HD3 PRO 118 - HB3 LYS 48 far 0 61 0 - 7.7-11.0 HA LYS 24 - HB3 LYS 93 far 0 89 0 - 8.2-20.2 Violated in 14 structures by 0.59 A. Peak 3034 from cnoeabs.peaks (7.62, 1.89, 32.09 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.1-3.3 7089=100, 7088/1.8=69...(43) HD22 ASN 96 - HB3 LYS 93 far 0 83 0 - 5.2-9.9 H LEU 97 - HB3 LYS 93 far 0 57 0 - 5.3-7.9 H LEU 66 - HB2 LYS 36 far 0 51 0 - 6.3-13.0 HD22 ASN 96 - HB2 LYS 36 far 0 47 0 - 9.0-24.1 H LEU 66 - HB3 LYS 93 far 0 89 0 - 10.0-16.3 Violated in 2 structures by 0.02 A. Peak 3035 from cnoeabs.peaks (4.22, 1.89, 32.09 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 45 + HB3 LYS 48 OK 61 68 100 89 2.8-4.3 3322=30, 1020/1.8=30...(12) HB THR 92 - HB3 LYS 93 far 3 68 5 - 4.8-6.0 HA PHE 67 - HB2 LYS 36 far 0 40 0 - 5.9-12.7 HA PHE 43 - HB3 LYS 48 far 0 50 0 - 7.6-10.1 HA ILE 101 - HB3 LYS 93 far 0 100 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 36 + HB2 LYS 36 OK 41 45 100 91 2.2-3.6 1.8/707=34, 3.6=33...(23) HB2 LYS 48 + HB3 LYS 48 OK 39 39 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB2 LYS 36 far 3 55 5 - 2.1-14.6 HB3 MET 68 - HB3 LYS 93 far 0 85 0 - 5.9-10.9 HB3 LYS 76 - HB3 LYS 93 far 0 92 0 - 7.6-13.7 HB2 MET 11 - HB3 LYS 93 far 0 65 0 - 8.1-22.8 HB3 GLU 28 - HB3 LYS 93 far 0 93 0 - 8.5-19.6 HG LEU 69 - HB3 LYS 93 far 0 89 0 - 9.7-13.9 HB3 MET 68 - HB2 LYS 36 far 0 48 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.89, 1.89, 32.09 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 93 + HB3 LYS 93 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 56 56 - 100 HB2 LYS 36 + HB2 LYS 36 OK 50 50 - 100 Peak 3038 from cnoeabs.peaks (1.53, 1.89, 32.09 ppm; 3.38 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.3-2.7 2.9=100 HG2 LYS 34 - HB2 LYS 36 far 0 33 0 - 6.8-10.7 HB2 LEU 29 - HB2 LYS 36 far 0 64 0 - 7.3-14.2 HB2 LEU 29 - HB3 LYS 93 far 0 100 0 - 7.4-13.8 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 7.5-13.5 HG3 LYS 76 - HB3 LYS 93 far 0 100 0 - 7.5-11.9 HG2 ARG 55 - HB2 LYS 36 far 0 51 0 - 8.4-20.2 HB2 GLU 122 - HB3 LYS 48 far 0 53 0 - 9.5-12.6 HG3 ARG 55 - HB2 LYS 36 far 0 48 0 - 9.7-21.4 HG3 PRO 57 - HB2 LYS 36 far 0 61 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (1.41, 1.89, 32.09 ppm; 3.53 A): 3 out of 7 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 64 64 100 100 2.3-3.0 3.0=100 HB2 ARG 35 + HB2 LYS 36 OK 25 60 50 84 3.9-7.1 4.3/6203=33, 651/3.0=22...(21) HG2 ARG 49 - HB3 LYS 48 poor 16 36 95 46 2.9-5.1 1265/4.3=14, 6476/8191=9...(12) HG2 LYS 24 - HB2 LYS 36 far 3 64 5 - 4.5-17.2 HG2 LYS 24 - HB3 LYS 93 far 0 100 0 - 6.1-21.8 HG12 ILE 91 - HB3 LYS 93 far 0 97 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (1.68, 1.89, 32.09 ppm; 4.08 A): 4 out of 13 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-4.1 3.4=100 HD3 LYS 48 + HB3 LYS 48 OK 67 67 100 100 2.1-3.6 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.0-4.0 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 61 61 100 100 2.0-3.8 3.6=100 HG LEU 97 - HB3 LYS 93 far 10 99 10 - 5.3-9.6 HG2 ARG 89 - HB3 LYS 93 lone 6 96 30 20 4.7-10.1 9154/9152=16, 7092/7089=4 HG LEU 26 - HB2 LYS 36 far 3 59 5 - 2.0-10.3 HB3 LEU 95 - HB3 LYS 93 far 0 71 0 - 6.4-8.9 HB2 LEU 95 - HB3 LYS 93 far 0 96 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 90 0 - 6.6-11.4 HB VAL 71 - HB3 LYS 93 far 0 96 0 - 8.0-13.7 HB VAL 71 - HB2 LYS 36 far 0 58 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 53 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (1.65, 1.89, 32.09 ppm; 3.73 A): 4 out of 14 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.0-4.0 3.4=100 HD2 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.6-4.1 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 57 57 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 46 46 100 100 2.1-3.6 3.6=100 HG2 ARG 89 - HB3 LYS 93 far 14 92 15 - 4.7-10.1 HB3 LEU 26 - HB2 LYS 36 far 5 54 10 - 2.0-9.3 HG3 LYS 34 - HB2 LYS 36 far 0 44 0 - 5.6-11.3 HD2 LYS 24 - HB3 LYS 93 far 0 78 0 - 6.0-23.0 HD2 LYS 24 - HB2 LYS 36 far 0 44 0 - 6.5-17.5 HB2 LEU 95 - HB3 LYS 93 far 0 92 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 97 0 - 6.6-11.4 HB VAL 71 - HB3 LYS 93 far 0 92 0 - 8.0-13.7 HB VAL 71 - HB2 LYS 36 far 0 54 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 59 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (2.95, 1.89, 32.09 ppm; 6.06 A): 5 out of 10 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.2-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 3.3-4.8 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.2-4.4 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 41 48 85 100 5.1-10.4 11208/3.0=70, ~10971=69...(22) HB3 PHE 67 - HB2 LYS 36 far 10 65 15 - 5.3-12.4 HB2 ASP 30 - HB2 LYS 36 far 2 33 5 - 7.0-15.7 HB2 HIS 14 - HB2 LYS 36 far 0 39 0 - 8.9-26.1 HB2 ASP 30 - HB3 LYS 93 far 0 63 0 - 9.6-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 68 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (2.94, 1.89, 32.09 ppm; 6.00 A): 6 out of 9 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 3.3-4.8 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 2.2-4.9 5.1=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 2.3-4.4 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 27 32 85 100 5.1-10.4 ~10971=67, ~11476=61...(22) HD2 ARG 35 + HB2 LYS 36 OK 26 33 85 90 2.8-7.9 ~659=21, 3.8/10728=16...(17) HB3 PHE 67 - HB2 LYS 36 far 9 58 15 - 5.3-12.4 HB2 HIS 14 - HB2 LYS 36 far 0 54 0 - 8.9-26.1 HB2 TYR 115 - HB3 LYS 48 far 0 62 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (7.81, 1.89, 32.09 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 94 + HB3 LYS 93 OK 100 100 100 100 2.7-4.2 7101=73, 3032/1.8=71...(35) H TYR 27 - HB2 LYS 36 far 3 62 5 - 4.9-10.3 H LEU 26 - HB2 LYS 36 far 3 54 5 - 3.4-11.4 H SER 44 - HB3 LYS 48 far 0 67 0 - 7.2-9.0 HE22 GLN 133 - HB3 LYS 48 far 0 41 0 - 9.4-16.1 H SER 44 - HB2 LYS 36 far 0 64 0 - 9.6-13.5 Violated in 4 structures by 0.11 A. Peak 3045 from cnoeabs.peaks (7.62, 1.53, 24.58 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 93 + HG2 LYS 93 OK 100 100 100 100 3.1-4.6 7090=100, 3056/1.8=67...(37) H VAL 82 + HG3 LYS 76 OK 53 91 60 98 4.2-6.1 3.2/10092=35, ~11055=25...(35) HD22 ASN 96 - HG2 LYS 93 far 0 83 0 - 5.6-11.3 H LEU 97 - HG2 LYS 93 far 0 57 0 - 7.2-9.6 H LYS 93 - HG3 LYS 76 far 0 95 0 - 7.6-10.0 HD22 ASN 96 - HG3 LYS 76 far 0 75 0 - 9.4-17.2 Violated in 18 structures by 0.58 A. Peak 3046 from cnoeabs.peaks (4.22, 1.53, 24.58 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HG2 LYS 93 OK 100 100 100 100 3.3-4.2 3014=100, 3057/1.8=72...(24) HB THR 92 - HG2 LYS 93 far 0 68 0 - 6.1-8.2 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.3-10.5 HA ILE 101 - HG2 LYS 93 far 0 100 0 - 9.4-18.4 HA LYS 93 - HG3 LYS 76 far 0 95 0 - 10.0-12.3 Violated in 20 structures by 0.57 A. Peak 3047 from cnoeabs.peaks (1.84, 1.53, 24.58 ppm; 3.34 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 84 84 100 100 2.2-2.7 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 77 0 - 5.5-7.6 HB3 MET 68 - HG2 LYS 93 far 0 85 0 - 5.6-12.1 HB2 MET 11 - HG2 LYS 93 far 0 65 0 - 7.4-24.0 HB3 LEU 126 - HG3 LYS 76 far 0 95 0 - 7.5-10.4 HB2 LYS 93 - HG3 LYS 76 far 0 95 0 - 7.7-11.7 HB3 LYS 76 - HG2 LYS 93 far 0 92 0 - 7.8-15.2 HB3 MET 68 - HG3 LYS 76 far 0 77 0 - 8.0-12.0 HG LEU 69 - HG3 LYS 76 far 0 81 0 - 8.2-11.1 HB3 GLU 28 - HG2 LYS 93 far 0 93 0 - 8.4-20.6 HB VAL 80 - HG3 LYS 76 far 0 63 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (1.89, 1.53, 24.58 ppm; 3.34 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.7 2.9=100 QE MET 68 - HG2 LYS 93 far 14 90 15 - 3.9-10.7 HB3 ARG 89 - HG2 LYS 93 far 5 98 5 - 2.8-10.8 HB3 LYS 85 - HG3 LYS 76 far 0 53 0 - 5.5-7.6 QE MET 68 - HG3 LYS 76 far 0 82 0 - 6.4-9.0 HB2 LYS 24 - HG2 LYS 93 far 0 98 0 - 7.3-22.8 HB3 LYS 93 - HG3 LYS 76 far 0 95 0 - 7.5-11.9 HB2 MET 59 - HG2 LYS 93 far 0 63 0 - 8.0-14.7 HB3 ARG 89 - HG3 LYS 76 far 0 92 0 - 8.1-10.3 HG13 ILE 83 - HG3 LYS 76 far 0 68 0 - 8.3-10.5 HB ILE 101 - HG2 LYS 93 far 0 97 0 - 8.6-18.3 HB3 LEU 69 - HG3 LYS 76 far 0 86 0 - 8.7-10.8 HB3 LEU 69 - HG2 LYS 93 far 0 93 0 - 9.2-14.3 HB2 LYS 86 - HG3 LYS 76 far 0 63 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3049 from cnoeabs.peaks (1.53, 1.53, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG2 LYS 93 OK 100 100 - 100 HG3 LYS 76 + HG3 LYS 76 OK 95 95 - 100 Peak 3050 from cnoeabs.peaks (1.41, 1.53, 24.58 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 91 + HG3 LYS 76 OK 57 90 75 86 3.3-5.6 ~8979=21, 2.1/8661=19...(22) HG2 LYS 24 - HG2 LYS 93 far 0 100 0 - 5.5-23.7 HG12 ILE 91 - HG2 LYS 93 far 0 97 0 - 6.9-10.7 HG3 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.4-13.2 HG2 LYS 24 - HG3 LYS 76 far 0 95 0 - 9.3-22.7 HG2 LYS 86 - HG3 LYS 76 far 0 66 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (1.68, 1.53, 24.58 ppm; 2.78 A): 2 out of 18 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-3.0 3071=86, 1.8/3082=62...(38) HD3 LYS 93 + HG2 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=82, 1.8/3071=61...(38) HG2 ARG 89 - HG2 LYS 93 far 5 96 5 - 3.8-12.1 HB2 LEU 95 - HG3 LYS 76 far 0 88 0 - 5.9-13.5 HB3 LEU 95 - HG3 LYS 76 far 0 63 0 - 6.0-14.1 HD3 LYS 93 - HG3 LYS 76 far 0 58 0 - 6.2-13.5 HB2 MET 68 - HG2 LYS 93 far 0 90 0 - 6.4-12.6 HB2 LYS 85 - HG3 LYS 76 far 0 70 0 - 6.8-8.8 HD2 LYS 93 - HG3 LYS 76 far 0 95 0 - 7.2-14.6 HB2 LEU 95 - HG2 LYS 93 far 0 96 0 - 7.5-10.4 HG LEU 97 - HG2 LYS 93 far 0 99 0 - 7.6-11.7 HB VAL 71 - HG3 LYS 76 far 0 88 0 - 7.8-9.7 HB3 LEU 95 - HG2 LYS 93 far 0 71 0 - 8.0-10.3 HB VAL 71 - HG2 LYS 93 far 0 96 0 - 8.2-14.3 HG2 ARG 89 - HG3 LYS 76 far 0 88 0 - 8.3-11.4 HG2 ARG 124 - HG3 LYS 76 far 0 84 0 - 8.7-12.3 HD2 LYS 86 - HG3 LYS 76 far 0 68 0 - 9.1-11.8 HB2 MET 68 - HG3 LYS 76 far 0 82 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (1.65, 1.53, 24.58 ppm; 2.85 A): 2 out of 14 assignments used, quality = 1.00: * HD3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-3.0 3082=97, 3063/1.8=65...(38) HD2 LYS 93 + HG2 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=88, 1.8/3082=65...(38) HG2 ARG 89 - HG2 LYS 93 far 5 92 5 - 3.8-12.1 HD2 LYS 24 - HG2 LYS 93 far 0 78 0 - 5.7-24.7 HB2 LEU 95 - HG3 LYS 76 far 0 84 0 - 5.9-13.5 HD3 LYS 93 - HG3 LYS 76 far 0 95 0 - 6.2-13.5 HB2 MET 68 - HG2 LYS 93 far 0 97 0 - 6.4-12.6 HD2 LYS 93 - HG3 LYS 76 far 0 58 0 - 7.2-14.6 HB2 LEU 95 - HG2 LYS 93 far 0 92 0 - 7.5-10.4 HB VAL 71 - HG3 LYS 76 far 0 84 0 - 7.8-9.7 HB VAL 71 - HG2 LYS 93 far 0 92 0 - 8.2-14.3 HG2 ARG 89 - HG3 LYS 76 far 0 84 0 - 8.3-11.4 HG2 ARG 124 - HG3 LYS 76 far 0 88 0 - 8.7-12.3 HB2 MET 68 - HG3 LYS 76 far 0 90 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (2.95, 1.53, 24.58 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.4-4.1 3.8=92, 3.0/3052=73...(41) HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.1-3.9 3.8=92, 3.0/3052=73...(41) HE3 LYS 85 - HG3 LYS 76 far 5 94 5 - 4.6-10.1 HE2 LYS 85 - HG3 LYS 76 far 0 95 0 - 5.9-9.3 HA VAL 71 - HG3 LYS 76 far 0 70 0 - 7.5-8.9 HE3 LYS 93 - HG3 LYS 76 far 0 91 0 - 8.1-14.6 HB2 ASP 30 - HG2 LYS 93 far 0 63 0 - 8.6-16.8 HE2 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (2.94, 1.53, 24.58 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.1-3.9 3.8=92, 3.0/3052=73...(41) HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.4-4.1 3.8=92, 3.0/3052=73...(41) HE3 LYS 85 - HG3 LYS 76 far 5 95 5 - 4.6-10.1 HE2 LYS 85 - HG3 LYS 76 far 0 92 0 - 5.9-9.3 HE3 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.1-14.6 HE2 LYS 93 - HG3 LYS 76 far 0 91 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (7.81, 1.53, 24.58 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HG2 LYS 93 OK 100 100 100 100 3.1-5.3 7102=90, 3066/1.8=83...(33) H GLY 94 - HG3 LYS 76 far 0 95 0 - 8.0-9.7 Violated in 7 structures by 0.16 A. Peak 3056 from cnoeabs.peaks (7.62, 1.41, 24.58 ppm; 3.65 A): 1 out of 8 assignments used, quality = 1.00: * H LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.6-4.6 7091=97, 7090/1.8=79...(40) HD22 ASN 96 - HG3 LYS 93 far 8 83 10 - 4.6-10.4 HD22 ASN 96 - HG2 LYS 24 far 3 70 5 - 3.2-19.1 H LEU 97 - HG2 LYS 24 far 2 47 5 - 4.6-16.2 H LEU 66 - HG2 LYS 24 far 0 76 0 - 5.4-11.9 H LYS 93 - HG2 LYS 24 far 0 91 0 - 5.9-20.7 H LEU 97 - HG3 LYS 93 far 0 57 0 - 6.5-8.6 H LEU 66 - HG3 LYS 93 far 0 89 0 - 8.4-14.8 Violated in 15 structures by 0.43 A. Peak 3057 from cnoeabs.peaks (4.22, 1.41, 24.58 ppm; 3.29 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.7 3015=95, 3046/1.8=72...(25) HA LYS 93 - HG2 LYS 24 far 5 91 5 - 4.0-20.6 HB THR 92 - HG3 LYS 93 far 3 68 5 - 4.8-7.4 HA PHE 67 - HG2 LYS 24 far 0 61 0 - 5.1-15.8 HB THR 92 - HG2 LYS 24 far 0 56 0 - 6.3-19.2 HA PHE 43 - HG2 LYS 24 far 0 70 0 - 8.5-20.2 HA ILE 101 - HG3 LYS 93 far 0 100 0 - 8.5-17.7 HA ILE 101 - HG2 LYS 24 far 0 90 0 - 9.7-23.6 Violated in 8 structures by 0.13 A. Peak 3058 from cnoeabs.peaks (1.84, 1.41, 24.58 ppm; 3.13 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLU 28 - HG2 LYS 24 poor 16 81 20 - 2.4-12.0 HB3 MET 68 - HG2 LYS 24 poor 14 72 20 - 2.6-15.1 HB3 MET 68 - HG3 LYS 93 far 4 85 5 - 4.1-10.8 HD3 LYS 36 - HG2 LYS 24 far 0 68 0 - 5.5-16.8 HB2 LYS 93 - HG2 LYS 24 far 0 91 0 - 5.6-21.8 HB2 MET 11 - HG3 LYS 93 far 0 65 0 - 6.3-23.0 HB3 GLU 28 - HG3 LYS 93 far 0 93 0 - 6.6-19.0 HB2 MET 11 - HG2 LYS 24 far 0 54 0 - 6.8-26.8 HG LEU 69 - HG2 LYS 24 far 0 76 0 - 7.7-15.8 HB3 LYS 76 - HG3 LYS 93 far 0 92 0 - 7.9-15.4 HG LEU 69 - HG3 LYS 93 far 0 89 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.89, 1.41, 24.58 ppm; 3.11 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LYS 24 + HG2 LYS 24 OK 87 87 100 100 2.2-3.0 3.0=100 QE MET 68 - HG2 LYS 24 poor 15 77 35 57 1.7-13.0 ~11372=11, 11336/1.8=11...(15) QE MET 68 - HG3 LYS 93 far 14 90 15 - 3.4-10.1 HB3 ARG 89 - HG3 LYS 93 far 5 98 5 - 3.4-11.2 HB2 LYS 36 - HG2 LYS 24 far 4 74 5 - 4.5-17.2 HB3 GLN 111 - HG2 LYS 24 far 0 88 0 - 4.9-18.8 HB2 MET 59 - HG2 LYS 24 far 0 51 0 - 5.2-16.6 HB2 LYS 24 - HG3 LYS 93 far 0 98 0 - 6.1-21.6 HB3 LYS 93 - HG2 LYS 24 far 0 91 0 - 6.1-21.8 HB2 MET 59 - HG3 LYS 93 far 0 63 0 - 6.7-13.5 HB3 LEU 69 - HG2 LYS 24 far 0 81 0 - 7.3-16.0 HB ILE 101 - HG3 LYS 93 far 0 97 0 - 7.6-17.4 HB3 LEU 69 - HG3 LYS 93 far 0 93 0 - 7.6-13.6 HB ILE 101 - HG2 LYS 24 far 0 86 0 - 8.3-21.6 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (1.53, 1.41, 24.58 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HG2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG2 LYS 24 far 5 90 5 - 3.7-11.7 HG3 PRO 57 - HG2 LYS 24 far 4 87 5 - 3.9-16.7 HB2 LEU 29 - HG3 LYS 93 far 0 100 0 - 4.9-13.9 HG2 LYS 93 - HG2 LYS 24 far 0 91 0 - 5.5-23.7 HG2 LYS 34 - HG2 LYS 24 far 0 51 0 - 6.0-17.2 HD2 LYS 76 - HG3 LYS 93 far 0 100 0 - 7.3-15.3 HG3 LYS 76 - HG3 LYS 93 far 0 100 0 - 8.4-13.2 HG3 LYS 76 - HG2 LYS 24 far 0 91 0 - 9.3-22.7 HG2 ARG 55 - HG2 LYS 24 far 0 76 0 - 9.6-19.9 HD2 LYS 76 - HG2 LYS 24 far 0 90 0 - 9.7-23.4 Violated in 0 structures by 0.00 A. Peak 3061 from cnoeabs.peaks (1.41, 1.41, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + HG3 LYS 93 OK 100 100 - 100 HG2 LYS 24 + HG2 LYS 24 OK 90 90 - 100 Peak 3062 from cnoeabs.peaks (1.68, 1.41, 24.58 ppm; 3.05 A): 2 out of 20 assignments used, quality = 1.00: * HD2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HG3 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HB2 MET 68 - HG2 LYS 24 far 12 77 15 - 3.8-13.4 HD2 LYS 93 - HG2 LYS 24 far 5 91 5 - 4.0-23.6 HB2 LEU 95 - HG2 LYS 24 far 4 83 5 - 3.6-14.7 HB3 LEU 95 - HG2 LYS 24 far 3 59 5 - 3.6-14.9 HG2 ARG 89 - HG3 LYS 93 far 0 96 0 - 4.7-12.5 HD3 LYS 93 - HG2 LYS 24 far 0 54 0 - 4.7-23.2 HB VAL 71 - HG2 LYS 24 far 0 83 0 - 4.9-16.3 HB2 MET 68 - HG3 LYS 93 far 0 90 0 - 5.0-11.3 HG LEU 97 - HG2 LYS 24 far 0 89 0 - 5.1-17.0 HB2 PRO 57 - HG2 LYS 24 far 0 51 0 - 5.2-18.5 HG LEU 26 - HG2 LYS 24 far 0 85 0 - 5.5-11.8 HB2 LEU 95 - HG3 LYS 93 far 0 96 0 - 5.8-9.6 HB3 LEU 95 - HG3 LYS 93 far 0 71 0 - 6.4-9.3 HG LEU 97 - HG3 LYS 93 far 0 99 0 - 6.5-10.7 HB VAL 71 - HG3 LYS 93 far 0 96 0 - 7.6-13.5 HB ILE 58 - HG2 LYS 24 far 0 63 0 - 8.0-19.0 HB2 LYS 114 - HG2 LYS 24 far 0 54 0 - 8.7-23.4 HG2 ARG 124 - HG2 LYS 24 far 0 79 0 - 9.1-22.9 Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (1.65, 1.41, 24.58 ppm; 2.73 A): 3 out of 19 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=78, 3052/1.8=64...(42) HD2 LYS 93 + HG3 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=78, 3051/1.8=38...(42) HD2 LYS 24 + HG2 LYS 24 OK 63 65 100 97 2.6-3.0 3.0=79, 11365/1.8=45...(11) HB2 MET 68 - HG2 LYS 24 far 8 85 10 - 3.8-13.4 HB2 LEU 95 - HG2 LYS 24 far 4 79 5 - 3.6-14.7 HD2 LYS 93 - HG2 LYS 24 far 3 54 5 - 4.0-23.6 HD2 LYS 24 - HG3 LYS 93 far 0 78 0 - 4.3-23.6 HG2 ARG 89 - HG3 LYS 93 far 0 92 0 - 4.7-12.5 HD3 LYS 93 - HG2 LYS 24 far 0 91 0 - 4.7-23.2 HB VAL 71 - HG2 LYS 24 far 0 79 0 - 4.9-16.3 HB2 MET 68 - HG3 LYS 93 far 0 97 0 - 5.0-11.3 HB3 LEU 26 - HG2 LYS 24 far 0 79 0 - 5.1-10.9 HB2 PRO 57 - HG2 LYS 24 far 0 91 0 - 5.2-18.5 HB2 LEU 95 - HG3 LYS 93 far 0 92 0 - 5.8-9.6 HG3 LYS 34 - HG2 LYS 24 far 0 65 0 - 6.1-16.3 HB VAL 71 - HG3 LYS 93 far 0 92 0 - 7.6-13.5 HB2 LYS 114 - HG2 LYS 24 far 0 91 0 - 8.7-23.4 HB3 LEU 26 - HG3 LYS 93 far 0 92 0 - 9.1-18.0 HG2 ARG 124 - HG2 LYS 24 far 0 83 0 - 9.1-22.9 Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (2.95, 1.41, 24.58 ppm; 3.46 A): 4 out of 16 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.9 3.8=76, 3.0/3063=64...(47) HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.6 3.8=76, 3.0/3063=64...(47) HE3 LYS 93 + HG2 LYS 24 OK 33 86 40 95 2.0-25.2 10892=52, 11335/1.8=49...(23) HE2 LYS 93 + HG2 LYS 24 OK 22 91 25 98 3.0-25.6 1.8/10892=64, ~11335=47...(28) HB3 PHE 67 - HG2 LYS 24 far 14 91 15 - 2.7-13.3 HB2 TYR 115 - HG2 LYS 24 far 5 91 5 - 4.6-19.8 HE3 LYS 61 - HG2 LYS 24 far 4 79 5 - 4.5-21.0 HE2 LYS 61 - HG2 LYS 24 far 4 79 5 - 4.9-21.6 HB3 TYR 27 - HG2 LYS 24 far 4 72 5 - 3.1-13.5 HB2 HIS 14 - HG2 LYS 24 far 3 59 5 - 3.0-25.2 HB2 ASP 30 - HG2 LYS 24 far 3 51 5 - 4.6-15.2 HB2 ASP 30 - HG3 LYS 93 far 0 63 0 - 7.4-16.0 HA VAL 71 - HG2 LYS 24 far 0 65 0 - 7.5-19.1 HE2 LYS 61 - HG3 LYS 93 far 0 92 0 - 8.9-22.0 HB3 PHE 67 - HG3 LYS 93 far 0 100 0 - 9.2-15.8 HA VAL 71 - HG3 LYS 93 far 0 78 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (2.94, 1.41, 24.58 ppm; 3.47 A): 4 out of 13 assignments used, quality = 1.00: * HE3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=77, 3.0/3063=65...(47) HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.9 3.8=77, 3.0/3063=65...(47) HE3 LYS 93 + HG2 LYS 24 OK 36 91 40 99 2.0-25.2 10892=74, 11335/1.8=69...(23) HE2 LYS 93 + HG2 LYS 24 OK 21 86 25 99 3.0-25.6 1.8/10892=64, ~11335=47...(28) HB3 PHE 67 - HG2 LYS 24 far 12 83 15 - 2.7-13.3 HE3 LYS 61 - HG2 LYS 24 far 4 90 5 - 4.5-21.0 HE2 LYS 61 - HG2 LYS 24 far 4 90 5 - 4.9-21.6 HB2 TYR 115 - HG2 LYS 24 far 4 85 5 - 4.6-19.8 HB2 HIS 14 - HG2 LYS 24 far 4 79 5 - 3.0-25.2 HB3 TYR 27 - HG2 LYS 24 far 2 49 5 - 3.1-13.5 HD2 ARG 35 - HG2 LYS 24 far 0 51 0 - 5.7-13.9 HE2 LYS 61 - HG3 LYS 93 far 0 100 0 - 8.9-22.0 HB3 PHE 67 - HG3 LYS 93 far 0 96 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (7.81, 1.41, 24.58 ppm; 4.08 A): 1 out of 8 assignments used, quality = 1.00: * H GLY 94 + HG3 LYS 93 OK 100 100 100 100 1.4-4.9 7103=78, 3044/2.9=73...(35) H LEU 26 - HG2 LYS 24 poor 16 79 20 - 4.4-8.8 H TYR 27 - HG2 LYS 24 far 4 88 5 - 4.9-10.8 H GLY 94 - HG2 LYS 24 lone 4 91 30 14 3.3-19.0 7103=5, 3.0/9041=2...(7) H TRP 17 - HG2 LYS 24 far 0 56 0 - 7.7-22.5 H ARG 55 - HG2 LYS 24 far 0 51 0 - 7.8-21.1 H LEU 26 - HG3 LYS 93 far 0 92 0 - 9.6-17.8 H THR 110 - HG2 LYS 24 far 0 85 0 - 9.8-21.7 Violated in 6 structures by 0.15 A. Peak 3067 from cnoeabs.peaks (7.62, 1.68, 28.90 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.4-5.5 7088/3069=81...(51) HD22 ASN 96 - HD2 LYS 93 far 8 83 10 - 3.8-11.1 H LEU 97 - HD2 LYS 93 far 3 57 5 - 5.2-10.0 Violated in 16 structures by 0.61 A. Peak 3068 from cnoeabs.peaks (4.22, 1.68, 28.90 ppm; 3.74 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-5.1 3016=84, 3.0/3069=70...(40) HA PHE 45 + HD3 LYS 48 OK 88 99 95 93 1.7-5.3 10830=38, 10671/3.0=35...(11) HA PHE 45 + HD2 LYS 48 OK 81 87 100 93 1.8-3.7 10830=38, 10671/3.0=35...(11) HB THR 92 - HD2 LYS 93 far 7 68 10 - 5.1-8.6 HA PHE 43 - HD2 LYS 48 far 0 66 0 - 7.4-10.3 HA PHE 43 - HD3 LYS 48 far 0 80 0 - 7.5-10.9 HA ILE 101 - HD2 LYS 93 far 0 100 0 - 8.2-18.6 Violated in 0 structures by 0.00 A. Peak 3069 from cnoeabs.peaks (1.84, 1.68, 28.90 ppm; 3.53 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.3-4.2 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 65 65 100 100 2.3-4.0 3.6=95, 2.9/1179=34...(60) HB2 LYS 48 + HD2 LYS 48 OK 53 53 100 100 2.9-3.6 3.6=95, 2.9/1178=34...(61) HB3 MET 68 - HD2 LYS 93 far 0 85 0 - 5.8-12.7 HB2 MET 11 - HD2 LYS 93 far 0 65 0 - 7.0-25.1 HB3 LYS 76 - HD2 LYS 93 far 0 92 0 - 7.0-16.9 HB3 GLU 28 - HD2 LYS 93 far 0 93 0 - 8.7-20.7 HG LEU 69 - HD2 LYS 93 far 0 89 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (1.89, 1.68, 28.90 ppm; 3.90 A): 5 out of 11 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.6-4.1 3.4=100 HB3 LYS 48 + HD3 LYS 48 OK 87 87 100 100 2.1-3.6 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 75 75 100 100 2.3-4.0 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 73 73 100 100 2.0-3.8 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 62 62 100 100 2.9-3.6 3.6=100 QE MET 68 - HD2 LYS 93 far 14 90 15 - 4.8-11.5 HB3 ARG 89 - HD2 LYS 93 far 10 98 10 - 3.4-11.6 HB2 LYS 24 - HD2 LYS 93 far 0 98 0 - 5.9-22.6 HB2 MET 59 - HD2 LYS 93 far 0 63 0 - 6.8-14.7 HB ILE 101 - HD2 LYS 93 far 0 97 0 - 7.4-18.6 HB3 LEU 69 - HD2 LYS 93 far 0 93 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (1.53, 1.68, 28.90 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 29 - HD2 LYS 93 far 0 100 0 - 6.6-15.0 HG3 LYS 76 - HD2 LYS 93 far 0 100 0 - 7.2-14.6 HD2 LYS 76 - HD2 LYS 93 far 0 100 0 - 7.5-16.7 HB2 GLU 122 - HD3 LYS 48 far 0 84 0 - 8.5-14.7 HB2 GLU 122 - HD2 LYS 48 far 0 70 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (1.41, 1.68, 28.90 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 24 - HD2 LYS 93 far 5 100 5 - 4.0-23.6 HG2 ARG 49 - HD3 LYS 48 far 3 60 5 - 4.8-6.8 HG2 ARG 49 - HD2 LYS 48 far 2 48 5 - 4.2-6.4 HG12 ILE 91 - HD2 LYS 93 far 0 97 0 - 6.4-11.8 Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (1.68, 1.68, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 93 + HD2 LYS 93 OK 100 100 - 100 HD3 LYS 48 + HD3 LYS 48 OK 98 98 - 100 HD2 LYS 48 + HD2 LYS 48 OK 79 79 - 100 Peak 3074 from cnoeabs.peaks (1.65, 1.68, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 0.98: HD3 LYS 48 + HD3 LYS 48 OK 75 75 - 100 HD2 LYS 48 + HD2 LYS 48 OK 75 75 - 100 HD2 LYS 93 + HD2 LYS 93 OK 65 65 - 100 Reference assignment not found: HD3 LYS 93 - HD2 LYS 93 Peak 3075 from cnoeabs.peaks (2.95, 1.68, 28.90 ppm; 3.54 A): 6 out of 12 assignments used, quality = 1.00: * HE2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 86 86 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD2 LYS 93 far 0 63 0 - 7.6-17.7 HE2 LYS 61 - HD2 LYS 93 far 0 92 0 - 8.4-23.8 HB2 TYR 115 - HD3 LYS 48 far 0 99 0 - 9.5-14.1 HE3 LYS 61 - HD2 LYS 93 far 0 92 0 - 9.6-23.3 HA VAL 71 - HD2 LYS 93 far 0 78 0 - 9.6-17.5 HB2 TYR 115 - HD2 LYS 48 far 0 87 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (2.94, 1.68, 28.90 ppm; 3.53 A): 6 out of 10 assignments used, quality = 1.00: * HE3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 94 94 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 84 84 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 80 80 100 100 2.2-3.0 3.0=100 HE2 LYS 61 - HD2 LYS 93 far 0 100 0 - 8.4-23.8 HB2 TYR 115 - HD3 LYS 48 far 0 94 0 - 9.5-14.1 HE3 LYS 61 - HD2 LYS 93 far 0 100 0 - 9.6-23.3 HB2 TYR 115 - HD2 LYS 48 far 0 80 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (7.62, 1.65, 28.90 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.7-5.6 7090/3052=81...(53) HD22 ASN 96 - HD3 LYS 93 far 12 83 15 - 3.9-9.7 H LEU 97 - HD3 LYS 93 far 0 57 0 - 6.1-8.6 H VAL 82 - HG13 ILE 136 far 0 90 0 - 8.5-11.6 H LEU 66 - HD3 LYS 93 far 0 89 0 - 9.7-16.2 Violated in 7 structures by 0.20 A. Peak 3079 from cnoeabs.peaks (4.22, 1.65, 28.90 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 93 + HD3 LYS 93 OK 100 100 100 100 1.9-4.8 3017=71, 3046/3052=68...(43) HA PHE 45 + HD2 LYS 48 OK 72 77 100 93 1.8-3.7 11215=37, 10671/3.0=34...(12) HB THR 92 - HD3 LYS 93 poor 17 68 25 - 4.4-8.6 HA ALA 134 - HG13 ILE 136 far 0 92 0 - 5.7-8.3 HA PHE 43 - HD2 LYS 48 far 0 57 0 - 7.4-10.3 HA ILE 101 - HD3 LYS 93 far 0 100 0 - 8.2-17.9 Violated in 0 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (1.84, 1.65, 28.90 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-4.2 3.4=99, 2.9/3052=67...(74) HB2 LYS 48 + HD2 LYS 48 OK 45 45 100 100 2.9-3.6 3.6=87, 2.9/1178=30...(61) HB3 MET 68 - HD3 LYS 93 far 8 85 10 - 4.3-11.4 HB3 LYS 76 - HD3 LYS 93 far 0 92 0 - 6.7-15.8 HB VAL 80 - HG13 ILE 136 far 0 62 0 - 6.9-10.0 HB2 MET 11 - HD3 LYS 93 far 0 65 0 - 7.6-24.2 HB3 GLU 28 - HD3 LYS 93 far 0 93 0 - 7.7-20.0 HB2 ARG 144 - HG13 ILE 136 far 0 52 0 - 8.4-15.8 HG LEU 69 - HD3 LYS 93 far 0 89 0 - 8.9-15.5 HG LEU 69 - HG13 ILE 136 far 0 80 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 3081 from cnoeabs.peaks (1.89, 1.65, 28.90 ppm; 3.56 A): 5 out of 17 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.0-4.0 3.4=100 HB ILE 136 + HG13 ILE 136 OK 72 72 100 100 2.5-3.0 2.9=100 HB3 LYS 48 + HD2 LYS 48 OK 64 64 100 100 2.0-3.8 3.6=97, 2.9/1178=32...(65) HB2 LYS 48 + HD2 LYS 48 OK 53 53 100 100 2.9-3.6 3.6=97, 2.9/1178=32...(61) HG13 ILE 83 + HG13 ILE 136 OK 40 67 60 99 2.6-7.3 2.1/10023=66...(27) QE MET 68 - HD3 LYS 93 far 14 90 15 - 4.2-10.5 HB3 ARG 89 - HD3 LYS 93 far 10 98 10 - 2.6-11.1 HB2 MET 59 - HD3 LYS 93 far 0 63 0 - 5.3-14.8 HB2 LYS 24 - HD3 LYS 93 far 0 98 0 - 5.8-22.4 HB ILE 101 - HD3 LYS 93 far 0 97 0 - 6.7-17.9 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 7.2-8.3 HB3 LEU 69 - HD3 LYS 93 far 0 93 0 - 8.2-14.0 HB2 ARG 144 - HG13 ILE 136 far 0 76 0 - 8.4-15.8 HB2 LYS 86 - HG13 ILE 136 far 0 62 0 - 8.6-14.9 HB3 GLN 111 - HG13 ILE 136 far 0 92 0 - 8.6-12.5 HB3 LEU 69 - HG13 ILE 136 far 0 85 0 - 9.9-12.9 HB2 LYS 86 - HD3 LYS 93 far 0 71 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 3082 from cnoeabs.peaks (1.53, 1.65, 28.90 ppm; 2.88 A): 1 out of 9 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3052=100, 1.8/3063=67...(43) QB ALA 135 - HG13 ILE 136 far 9 94 10 - 3.1-5.2 HB3 LEU 79 - HG13 ILE 136 far 0 67 0 - 5.7-10.1 HG3 LYS 76 - HD3 LYS 93 far 0 100 0 - 6.2-13.5 HB2 LEU 29 - HD3 LYS 93 far 0 100 0 - 6.5-14.3 HD2 LYS 76 - HD3 LYS 93 far 0 100 0 - 7.7-15.2 HB2 GLU 122 - HD2 LYS 48 far 0 61 0 - 9.5-13.3 HG3 LYS 85 - HG13 ILE 136 far 0 92 0 - 9.7-13.7 HG3 PRO 57 - HD3 LYS 93 far 0 98 0 - 10.0-17.4 Violated in 11 structures by 0.04 A. Peak 3083 from cnoeabs.peaks (1.41, 1.65, 28.90 ppm; 3.03 A): 1 out of 9 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 114 - HG13 ILE 136 far 5 92 5 - 4.3-11.2 HG2 ARG 49 - HD2 LYS 48 far 2 41 5 - 4.2-6.4 HG2 LYS 24 - HD3 LYS 93 far 0 100 0 - 4.7-23.2 HB3 LYS 114 - HG13 ILE 136 far 0 62 0 - 5.8-10.8 HG12 ILE 91 - HD3 LYS 93 far 0 97 0 - 6.0-11.1 HG2 ARG 49 - HG13 ILE 136 far 0 55 0 - 8.8-16.9 HG LEU 116 - HG13 ILE 136 far 0 88 0 - 9.1-11.6 HG2 LYS 86 - HG13 ILE 136 far 0 65 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3084 from cnoeabs.peaks (1.68, 1.65, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: HD2 LYS 48 + HD2 LYS 48 OK 70 70 - 100 HD3 LYS 93 + HD3 LYS 93 OK 65 65 - 100 HG13 ILE 136 + HG13 ILE 136 OK 65 65 - 100 Reference assignment not found: HD2 LYS 93 - HD3 LYS 93 Peak 3085 from cnoeabs.peaks (1.65, 1.65, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 94 94 - 100 HD2 LYS 48 + HD2 LYS 48 OK 65 65 - 100 Peak 3086 from cnoeabs.peaks (2.95, 1.65, 28.90 ppm; 3.16 A): 4 out of 13 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 63 0 - 6.4-17.3 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 8.0-13.9 HE2 LYS 61 - HD3 LYS 93 far 0 92 0 - 8.6-22.1 HB2 TYR 115 - HG13 ILE 136 far 0 95 0 - 9.1-13.8 HA VAL 71 - HD3 LYS 93 far 0 78 0 - 9.2-16.2 HB3 PHE 67 - HD3 LYS 93 far 0 100 0 - 9.2-17.2 HB2 HIS 14 - HD3 LYS 93 far 0 71 0 - 9.6-24.1 HB2 TYR 115 - HD2 LYS 48 far 0 77 0 - 9.8-14.0 HE3 LYS 61 - HD3 LYS 93 far 0 92 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3087 from cnoeabs.peaks (2.94, 1.65, 28.90 ppm; 3.15 A): 4 out of 11 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 74 74 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 71 71 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 8.0-13.9 HE2 LYS 61 - HD3 LYS 93 far 0 100 0 - 8.6-22.1 HB2 TYR 115 - HG13 ILE 136 far 0 89 0 - 9.1-13.8 HB3 PHE 67 - HD3 LYS 93 far 0 96 0 - 9.2-17.2 HB2 HIS 14 - HD3 LYS 93 far 0 92 0 - 9.6-24.1 HB2 TYR 115 - HD2 LYS 48 far 0 71 0 - 9.8-14.0 HE3 LYS 61 - HD3 LYS 93 far 0 100 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3090 from cnoeabs.peaks (4.22, 2.95, 41.80 ppm; 5.80 A): 6 out of 19 assignments used, quality = 1.00: * HA LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.1-5.8 3016/3.0=96, 3057/3.8=95...(33) HA PHE 45 + HE2 LYS 48 OK 100 100 100 100 2.0-4.9 10671/3.6=76...(9) HA PHE 45 + HE3 LYS 48 OK 99 100 100 100 1.8-4.7 10671/3.6=76...(9) HA LYS 85 + HE2 LYS 85 OK 99 99 100 99 2.8-6.0 5.8=99 HA LYS 85 + HE3 LYS 85 OK 96 97 100 99 2.1-5.2 5.8=99 HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 1.8-5.8 3016/3.0=96, 3057/3.8=95...(33) HB THR 92 - HE2 LYS 93 poor 17 68 25 - 3.5-9.8 HA ILE 101 - HE2 LYS 61 far 11 76 15 - 5.8-14.2 HB THR 92 - HE3 LYS 93 poor 10 57 35 52 2.4-8.6 9023/5.1=29, 7087/7.3=19...(5) HA PHE 43 - HE3 LYS 48 far 4 82 5 - 7.2-10.1 HA ILE 101 - HE3 LYS 61 far 0 76 0 - 7.3-13.3 HA ILE 101 - HE2 LYS 93 far 0 100 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 91 0 - 7.8-18.7 HA PHE 43 - HE2 LYS 48 far 0 83 0 - 8.0-10.7 HB THR 102 - HE2 LYS 61 far 0 65 0 - 8.4-17.2 HA LYS 93 - HE2 LYS 61 far 0 77 0 - 8.5-19.6 HA PHE 67 - HE3 LYS 93 far 0 62 0 - 9.5-16.9 HB THR 102 - HE3 LYS 61 far 0 65 0 - 9.6-16.1 HA THR 102 - HE2 LYS 61 far 0 77 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 3091 from cnoeabs.peaks (1.84, 2.95, 41.80 ppm; 4.87 A): 8 out of 27 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 3.6-4.8 3069/3.0=94, 5.1=85...(60) HB2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.9-5.2 3069/3.0=94, 5.1=85...(60) HB3 LYS 85 + HE2 LYS 85 OK 85 85 100 100 2.7-4.7 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 81 81 100 100 2.0-4.7 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 99 2.4-5.1 4.9=99 HB2 LYS 48 + HE3 LYS 48 OK 67 67 100 99 3.1-5.3 4.9=99 HB3 LYS 76 + HE2 LYS 85 OK 30 92 40 81 3.7-9.2 2618/3.5=16...(19) HB3 LYS 76 + HE3 LYS 85 OK 25 88 35 81 3.8-10.6 2618/3.5=16...(18) HB3 MET 68 - HE2 LYS 93 poor 9 85 40 25 4.5-11.3 ~8447=10, ~8447=5...(6) HB3 MET 68 - HE3 LYS 93 poor 8 73 45 23 3.9-10.5 2.9/8447=13, 9054/1217=3...(6) HB3 GLU 28 - HE3 LYS 93 far 4 82 5 - 5.9-18.0 HB2 MET 11 - HE2 LYS 93 far 3 65 5 - 5.3-25.5 HB2 MET 11 - HE3 LYS 61 far 2 43 5 - 6.2-10.7 HB3 GLU 28 - HE3 LYS 61 far 0 67 0 - 6.4-21.5 HB2 MET 11 - HE2 LYS 61 far 0 43 0 - 6.9-10.2 HB2 MET 11 - HE3 LYS 93 far 0 55 0 - 6.9-25.7 HB3 GLU 28 - HE2 LYS 93 far 0 93 0 - 7.1-18.5 HB VAL 80 - HE3 LYS 85 far 0 67 0 - 7.8-11.9 HB3 GLU 28 - HE2 LYS 61 far 0 67 0 - 7.9-22.4 HB3 LYS 76 - HE3 LYS 93 far 0 80 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 56 0 - 8.3-29.1 HB VAL 80 - HE2 LYS 85 far 0 71 0 - 8.5-12.3 HG LEU 69 - HE3 LYS 93 far 0 77 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 92 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 60 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3092 from cnoeabs.peaks (1.89, 2.95, 41.80 ppm; 5.33 A): 11 out of 34 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-4.9 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.3-4.8 5.1=100 HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 2.3-4.4 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.2-4.4 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.4-5.1 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 3.1-5.3 4.9=100 HB2 LYS 24 + HE3 LYS 93 OK 65 88 75 99 4.2-24.4 3.0/11335=72...(17) HB3 LYS 85 + HE2 LYS 85 OK 60 60 100 100 2.7-4.7 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 56 56 100 100 2.0-4.7 4.8=100 HB2 LYS 24 + HE2 LYS 93 OK 49 98 50 100 4.8-24.6 10879/1.8=81, ~11335=74...(21) QE MET 68 + HE3 LYS 93 OK 23 78 55 53 2.8-10.3 3.3/8447=15...(13) QE MET 68 - HE2 LYS 93 poor 17 90 50 39 2.9-10.7 ~8447=11, ~8447=6...(10) HB2 LYS 24 - HE2 LYS 61 far 11 73 15 - 5.1-20.7 HB3 ARG 89 - HE2 LYS 93 far 10 98 10 - 4.2-12.9 HB3 ARG 89 - HE3 LYS 93 far 9 88 10 - 4.5-12.6 HB2 MET 59 - HE3 LYS 93 far 8 52 15 - 5.3-14.2 HB2 LYS 24 - HE3 LYS 61 far 7 73 10 - 4.5-20.0 HB ILE 101 - HE3 LYS 93 far 4 87 5 - 6.8-18.4 HB2 LYS 86 - HE2 LYS 85 far 4 71 5 - 6.2-10.6 HB2 LYS 86 - HE3 LYS 85 far 3 67 5 - 6.4-10.3 HB2 MET 59 - HE2 LYS 93 far 3 63 5 - 6.7-15.7 HB2 MET 59 - HE2 LYS 61 far 2 41 5 - 6.6-11.3 HB2 MET 59 - HE3 LYS 61 far 2 41 5 - 6.8-10.6 HB ILE 101 - HE2 LYS 93 far 0 97 0 - 7.1-19.6 HB ILE 101 - HE2 LYS 61 far 0 72 0 - 7.2-13.5 HB ILE 101 - HE3 LYS 61 far 0 72 0 - 7.8-12.9 HB3 ARG 89 - HE2 LYS 85 far 0 98 0 - 8.0-13.8 HB3 LEU 69 - HE3 LYS 93 far 0 82 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 81 0 - 8.3-29.1 HG13 ILE 83 - HE3 LYS 85 far 0 72 0 - 8.9-11.1 HB3 LEU 69 - HE2 LYS 93 far 0 93 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 85 0 - 9.7-30.7 HG13 ILE 83 - HE2 LYS 85 far 0 76 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3093 from cnoeabs.peaks (1.53, 2.95, 41.80 ppm; 4.72 A): 4 out of 19 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.4-4.1 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.7-4.1 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 96 96 100 100 2.5-3.7 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.1-3.9 3.8=100 HG3 LYS 76 - HE3 LYS 85 far 15 98 15 - 4.6-10.1 HD2 LYS 76 - HE3 LYS 85 far 15 98 15 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 10 100 10 - 5.9-9.3 HB2 LEU 29 - HE3 LYS 93 far 9 91 10 - 4.0-16.0 HB2 LEU 29 - HE2 LYS 93 far 5 100 5 - 4.4-16.7 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 91 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 92 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 86 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 100 0 - 8.5-15.9 HB2 GLU 122 - HE2 LYS 48 far 0 87 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 100 0 - 8.7-15.2 HG3 PRO 57 - HE3 LYS 93 far 0 88 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 3094 from cnoeabs.peaks (1.41, 2.95, 41.80 ppm; 3.77 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.0-3.9 3.8=98, 3063/3.0=73...(47) HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.0-3.6 3.8=98, 3063/3.0=73...(47) HG2 LYS 24 + HE3 LYS 93 OK 36 91 40 97 2.0-25.2 1.8/11335=62...(27) HG2 LYS 24 + HE2 LYS 93 OK 25 100 25 100 3.0-25.6 10892/1.8=80, ~11335=55...(33) HG2 ARG 49 - HE2 LYS 48 far 6 63 10 - 4.9-8.3 HG2 LYS 24 - HE3 LYS 61 far 4 77 5 - 4.5-21.0 HG2 LYS 24 - HE2 LYS 61 far 4 77 5 - 4.9-21.6 HG2 LYS 86 - HE3 LYS 85 far 3 69 5 - 5.2-9.0 HG2 ARG 49 - HE3 LYS 48 far 0 62 0 - 5.3-8.0 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 5.9-9.6 HG12 ILE 91 - HE3 LYS 93 far 0 86 0 - 6.7-12.0 HG12 ILE 91 - HE3 LYS 85 far 0 93 0 - 7.1-11.8 HG12 ILE 91 - HE2 LYS 85 far 0 96 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 97 0 - 8.2-12.9 HG3 LYS 93 - HE2 LYS 61 far 0 77 0 - 8.9-22.0 HB2 ARG 35 - HE3 LYS 93 far 0 87 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (1.68, 2.95, 41.80 ppm; 3.29 A): 10 out of 37 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 95 95 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 77 78 100 99 1.8-4.0 4.8=32, 3.0/2663=25...(52) HB2 LYS 85 + HE3 LYS 85 OK 73 74 100 99 1.9-4.0 4.8=32, 3.0/2663=25...(52) HD3 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.2-3.0 3.0=100 HG LEU 97 - HE2 LYS 93 far 5 99 5 - 4.6-13.2 HG LEU 97 - HE3 LYS 93 far 5 90 5 - 4.3-11.8 HB2 MET 68 - HE2 LYS 93 far 0 90 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 78 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 84 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 96 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 84 0 - 5.7-13.9 HB3 LEU 95 - HE3 LYS 93 far 0 60 0 - 5.8-11.3 HB ILE 58 - HE3 LYS 61 far 0 51 0 - 5.9-10.2 HB ILE 58 - HE2 LYS 61 far 0 51 0 - 6.1-11.0 HD2 LYS 86 - HE3 LYS 85 far 0 72 0 - 6.2-9.3 HB2 LEU 95 - HE3 LYS 93 far 0 84 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 96 0 - 6.5-14.2 HB3 LEU 95 - HE2 LYS 93 far 0 71 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 76 0 - 7.0-9.7 HB VAL 71 - HE2 LYS 93 far 0 96 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 96 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 92 0 - 7.9-15.0 HD2 LYS 93 - HE2 LYS 61 far 0 77 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 43 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 41 0 - 8.7-16.2 HG LEU 97 - HE3 LYS 61 far 0 75 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 75 0 - 9.3-15.2 HD2 LYS 93 - HE3 LYS 61 far 0 77 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 86 0 - 9.6-20.9 HB2 PRO 57 - HE3 LYS 61 far 0 41 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 43 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (1.65, 2.95, 41.80 ppm; 3.07 A): 9 out of 30 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 91 91 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.6-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.2-3.0 3.0=100 HD2 LYS 24 + HE2 LYS 93 OK 20 78 30 86 3.0-26.6 11361/1.8=47, ~11335=24...(17) HD2 LYS 24 - HE3 LYS 93 poor 18 66 35 79 1.9-26.4 11361=46, 3.0/11335=32...(12) HD2 LYS 24 - HE2 LYS 61 far 3 53 5 - 4.0-23.2 HB2 MET 68 - HE2 LYS 93 far 0 97 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 86 0 - 4.9-12.0 HD2 LYS 24 - HE3 LYS 61 far 0 53 0 - 5.1-22.5 HG2 ARG 89 - HE3 LYS 93 far 0 80 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 92 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 80 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 80 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 92 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 92 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 92 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 88 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 80 0 - 8.2-20.0 HD2 LYS 93 - HE2 LYS 61 far 0 43 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 77 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 77 0 - 8.7-16.2 HD2 LYS 93 - HE3 LYS 61 far 0 43 0 - 9.6-23.3 HB3 LEU 26 - HE2 LYS 93 far 0 92 0 - 9.7-20.6 HB2 PRO 57 - HE3 LYS 61 far 0 77 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 77 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 HE2 LYS 61 + HE2 LYS 61 OK 65 65 - 100 HE3 LYS 61 + HE3 LYS 61 OK 65 65 - 100 Peak 3098 from cnoeabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 98 98 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 96 96 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 HE2 LYS 61 + HE2 LYS 61 OK 76 76 - 100 HE3 LYS 61 + HE3 LYS 61 OK 76 76 - 100 Reference assignment not found: HE3 LYS 93 - HE2 LYS 93 Peak 3101 from cnoeabs.peaks (4.22, 2.94, 41.80 ppm; 5.05 A): 6 out of 19 assignments used, quality = 1.00: * HA LYS 93 + HE3 LYS 93 OK 100 100 100 100 1.8-5.8 3016/3.0=85, 3057/3.8=84...(33) HA LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.1-5.2 2573/3.5=89, 2574/3.5=85...(43) HA PHE 45 + HE3 LYS 48 OK 95 97 100 98 1.8-4.7 10671/3.6=60...(9) HA LYS 85 + HE2 LYS 85 OK 92 92 100 100 2.8-6.0 2573/3.5=89, 2574/3.5=85...(43) HA LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.1-5.8 3016/3.0=85, 3057/3.8=84...(33) HA PHE 45 + HE2 LYS 48 OK 88 90 100 98 2.0-4.9 10671/3.6=60...(9) HB THR 92 - HE3 LYS 93 poor 17 68 25 - 2.4-8.6 HB THR 92 - HE2 LYS 93 far 6 57 10 - 3.5-9.8 HA ILE 101 - HE2 LYS 61 far 5 98 5 - 5.8-14.2 HA PHE 43 - HE3 LYS 48 far 0 77 0 - 7.2-10.1 HA ILE 101 - HE3 LYS 61 far 0 98 0 - 7.3-13.3 HA ILE 101 - HE2 LYS 93 far 0 91 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 100 0 - 7.8-18.7 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.0-10.7 HB THR 102 - HE2 LYS 61 far 0 89 0 - 8.4-17.2 HA LYS 93 - HE2 LYS 61 far 0 99 0 - 8.5-19.6 HA PHE 67 - HE3 LYS 93 far 0 73 0 - 9.5-16.9 HB THR 102 - HE3 LYS 61 far 0 89 0 - 9.6-16.1 HA THR 102 - HE2 LYS 61 far 0 99 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (1.84, 2.94, 41.80 ppm; 4.50 A): 7 out of 27 assignments used, quality = 1.00: * HB2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.9-5.2 3069/3.0=88, 5.1=67...(60) HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 3.6-4.8 3069/3.0=88, 5.1=67...(60) HB3 LYS 85 + HE3 LYS 85 OK 83 83 100 100 2.0-4.7 4.8=81, 3.0/2663=42...(54) HB3 LYS 85 + HE2 LYS 85 OK 75 75 100 100 2.7-4.7 4.8=81, 3.0/2663=41...(55) HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 3.1-5.3 4.9=78, 2.9/1231=40...(48) HB2 LYS 48 + HE2 LYS 48 OK 55 55 100 100 2.4-5.1 4.9=78, 2.9/1231=40...(48) HB3 LYS 76 + HE3 LYS 85 OK 24 90 35 75 3.8-10.6 2618/3.5=14...(17) HB3 LYS 76 - HE2 LYS 85 poor 16 82 25 76 3.7-9.2 2618/3.5=14...(18) HB3 MET 68 - HE3 LYS 93 poor 7 85 40 22 3.9-10.5 2.9/8447=11...(7) HB3 GLU 28 - HE3 LYS 93 far 5 93 5 - 5.9-18.0 HB3 MET 68 - HE2 LYS 93 poor 5 73 30 21 4.5-11.3 ~8447=8, ~8447=4...(5) HB2 MET 11 - HE2 LYS 93 far 3 55 5 - 5.3-25.5 HB2 MET 11 - HE3 LYS 61 far 0 63 0 - 6.2-10.7 HB3 GLU 28 - HE3 LYS 61 far 0 91 0 - 6.4-21.5 HB2 MET 11 - HE2 LYS 61 far 0 63 0 - 6.9-10.2 HB2 MET 11 - HE3 LYS 93 far 0 65 0 - 6.9-25.7 HB3 GLU 28 - HE2 LYS 93 far 0 82 0 - 7.1-18.5 HB VAL 80 - HE3 LYS 85 far 0 69 0 - 7.8-11.9 HB3 GLU 28 - HE2 LYS 61 far 0 91 0 - 7.9-22.4 HB3 LYS 76 - HE3 LYS 93 far 0 92 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 58 0 - 8.3-29.1 HB VAL 80 - HE2 LYS 85 far 0 62 0 - 8.5-12.3 HG LEU 69 - HE3 LYS 93 far 0 89 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 94 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 80 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 52 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 99 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3103 from cnoeabs.peaks (1.89, 2.94, 41.80 ppm; 4.55 A): 11 out of 34 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.3-4.8 3070/3.0=85, 5.1=70...(61) HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-4.9 3070/3.0=85, 5.1=70...(61) HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.2-4.4 4.9=81, 2.9/1231=40...(53) HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 2.3-4.4 4.9=81, 2.9/1231=40...(53) HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 3.1-5.3 4.9=81, 2.9/1231=40...(48) HB2 LYS 48 + HE2 LYS 48 OK 64 64 100 100 2.4-5.1 4.9=81, 2.9/1231=40...(48) HB3 LYS 85 + HE3 LYS 85 OK 58 58 100 100 2.0-4.7 4.8=84, 3.0/2663=42...(53) HB3 LYS 85 + HE2 LYS 85 OK 52 52 100 100 2.7-4.7 4.8=84, 3.0/2663=42...(54) HB2 LYS 24 + HE3 LYS 93 OK 49 98 50 100 4.2-24.4 3.0/11335=80...(17) HB2 LYS 24 + HE2 LYS 93 OK 35 88 40 100 4.8-24.6 10879/1.8=60, ~11335=57...(21) QE MET 68 + HE3 LYS 93 OK 24 90 50 53 2.8-10.3 10896/11335=14...(13) QE MET 68 - HE2 LYS 93 poor 10 78 45 29 2.9-10.7 ~8447=8, ~8447=4...(10) HB3 ARG 89 - HE3 LYS 93 far 10 98 10 - 4.5-12.6 HB2 LYS 24 - HE2 LYS 61 far 10 96 10 - 5.1-20.7 HB3 ARG 89 - HE2 LYS 93 far 9 88 10 - 4.2-12.9 HB2 LYS 24 - HE3 LYS 61 far 5 96 5 - 4.5-20.0 HB2 MET 59 - HE3 LYS 93 far 3 63 5 - 5.3-14.2 HB2 LYS 86 - HE2 LYS 85 far 0 62 0 - 6.2-10.6 HB2 LYS 86 - HE3 LYS 85 far 0 69 0 - 6.4-10.3 HB2 MET 59 - HE2 LYS 61 far 0 60 0 - 6.6-11.3 HB2 MET 59 - HE2 LYS 93 far 0 52 0 - 6.7-15.7 HB2 MET 59 - HE3 LYS 61 far 0 60 0 - 6.8-10.6 HB ILE 101 - HE3 LYS 93 far 0 97 0 - 6.8-18.4 HB ILE 101 - HE2 LYS 93 far 0 87 0 - 7.1-19.6 HB ILE 101 - HE2 LYS 61 far 0 95 0 - 7.2-13.5 HB ILE 101 - HE3 LYS 61 far 0 95 0 - 7.8-12.9 HB3 ARG 89 - HE2 LYS 85 far 0 90 0 - 8.0-13.8 HB3 LEU 69 - HE3 LYS 93 far 0 93 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 83 0 - 8.3-29.1 HG13 ILE 83 - HE3 LYS 85 far 0 74 0 - 8.9-11.1 HB3 LEU 69 - HE2 LYS 93 far 0 82 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 75 0 - 9.7-30.7 HG13 ILE 83 - HE2 LYS 85 far 0 66 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3104 from cnoeabs.peaks (1.53, 2.94, 41.80 ppm; 3.90 A): 4 out of 19 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.1-3.9 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.5-3.7 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.4-4.1 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 92 92 100 100 2.7-4.1 3.5=100 HB2 LEU 29 - HE3 LYS 93 far 5 100 5 - 4.0-16.0 HG3 LYS 76 - HE3 LYS 85 far 5 99 5 - 4.6-10.1 HB2 LEU 29 - HE2 LYS 93 far 5 91 5 - 4.4-16.7 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 0 94 0 - 5.9-9.3 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 100 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 93 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 100 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 81 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 91 0 - 8.5-15.9 HB2 GLU 122 - HE2 LYS 48 far 0 72 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 92 0 - 8.7-15.2 HG3 PRO 57 - HE3 LYS 93 far 0 98 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (1.41, 2.94, 41.80 ppm; 3.23 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=62, 3063/3.0=57...(47) HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.0-3.9 3.8=62, 3063/3.0=57...(47) HG2 LYS 24 + HE3 LYS 93 OK 24 100 25 97 2.0-25.2 1.8/11335=62, 10892=60...(21) HG2 LYS 24 + HE2 LYS 93 OK 22 91 25 97 3.0-25.6 10892/1.8=62, ~11335=41...(27) HG2 LYS 24 - HE3 LYS 61 far 5 99 5 - 4.5-21.0 HG2 ARG 49 - HE2 LYS 48 far 0 50 0 - 4.9-8.3 HG2 LYS 24 - HE2 LYS 61 far 0 99 0 - 4.9-21.6 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 5.2-9.0 HG2 ARG 49 - HE3 LYS 48 far 0 58 0 - 5.3-8.0 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 5.9-9.6 HG12 ILE 91 - HE3 LYS 93 far 0 97 0 - 6.7-12.0 HG12 ILE 91 - HE3 LYS 85 far 0 95 0 - 7.1-11.8 HG12 ILE 91 - HE2 LYS 85 far 0 88 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 86 0 - 8.2-12.9 HG3 LYS 93 - HE2 LYS 61 far 0 99 0 - 8.9-22.0 HB2 ARG 35 - HE3 LYS 93 far 0 97 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 3106 from cnoeabs.peaks (1.68, 2.94, 41.80 ppm; 3.29 A): 10 out of 37 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 90 90 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 88 88 100 100 2.6-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 82 82 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 76 76 100 99 1.9-4.0 4.8=32, 3.0/2663=25...(52) HB2 LYS 85 + HE2 LYS 85 OK 68 69 100 99 1.8-4.0 4.8=32, 3.0/2663=25...(52) HD3 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.2-3.0 3.0=100 HG LEU 97 - HE3 LYS 93 far 5 99 5 - 4.3-11.8 HG LEU 97 - HE2 LYS 93 far 5 90 5 - 4.6-13.2 HB2 MET 68 - HE2 LYS 93 far 0 78 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 90 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 96 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 84 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 96 0 - 5.7-13.9 HB3 LEU 95 - HE3 LYS 93 far 0 71 0 - 5.8-11.3 HB ILE 58 - HE3 LYS 61 far 0 73 0 - 5.9-10.2 HB ILE 58 - HE2 LYS 61 far 0 73 0 - 6.1-11.0 HD2 LYS 86 - HE3 LYS 85 far 0 74 0 - 6.2-9.3 HB2 LEU 95 - HE3 LYS 93 far 0 96 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 87 0 - 6.5-14.2 HB3 LEU 95 - HE2 LYS 93 far 0 60 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 66 0 - 7.0-9.7 HB VAL 71 - HE2 LYS 93 far 0 84 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 84 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 94 0 - 7.9-15.0 HD2 LYS 93 - HE2 LYS 61 far 0 99 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 63 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 60 0 - 8.7-16.2 HG LEU 97 - HE3 LYS 61 far 0 98 0 - 9.0-14.6 HG LEU 97 - HE2 LYS 61 far 0 98 0 - 9.3-15.2 HD2 LYS 93 - HE3 LYS 61 far 0 99 0 - 9.6-23.3 HG LEU 26 - HE3 LYS 93 far 0 97 0 - 9.6-20.9 HB2 PRO 57 - HE3 LYS 61 far 0 60 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 63 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3107 from cnoeabs.peaks (1.65, 2.94, 41.80 ppm; 2.92 A): 9 out of 30 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=95, 3052/3.8=35...(46) HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=95, 3052/3.8=35...(44) HD2 LYS 48 + HE3 LYS 48 OK 85 86 100 99 2.2-3.0 3.0=95, 3.0/1231=19...(19) HD2 LYS 48 + HE2 LYS 48 OK 77 78 100 99 2.2-3.0 3.0=95, 3.0/1231=19...(19) HD3 LYS 48 + HE3 LYS 48 OK 72 72 100 99 2.2-3.0 3.0=95, 3.0/1231=19...(19) HD2 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=95, 3051/3.8=22...(45) HD3 LYS 48 + HE2 LYS 48 OK 63 64 100 99 2.6-3.0 3.0=95, 3.0/1231=19...(19) HD2 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.2-3.0 3.0=95, 3051/3.8=22...(43) HD2 LYS 24 + HE3 LYS 93 OK 24 78 35 86 1.9-26.4 11361=56, 3.0/11335=37...(7) HD2 LYS 24 - HE2 LYS 93 poor 20 66 30 - 3.0-26.6 HD2 LYS 24 - HE2 LYS 61 far 4 75 5 - 4.0-23.2 HB2 MET 68 - HE2 LYS 93 far 0 86 0 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 0 97 0 - 4.9-12.0 HD2 LYS 24 - HE3 LYS 61 far 0 75 0 - 5.1-22.5 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 80 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 92 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 92 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 82 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 80 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 80 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 90 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 92 0 - 8.2-20.0 HD2 LYS 93 - HE2 LYS 61 far 0 63 0 - 8.4-23.8 HD3 LYS 93 - HE2 LYS 61 far 0 99 0 - 8.6-22.1 HB2 PRO 57 - HE2 LYS 61 far 0 99 0 - 8.7-16.2 HD2 LYS 93 - HE3 LYS 61 far 0 63 0 - 9.6-23.3 HB3 LEU 26 - HE2 LYS 93 far 0 80 0 - 9.7-20.6 HB2 PRO 57 - HE3 LYS 61 far 0 99 0 - 9.8-15.2 HD3 LYS 93 - HE3 LYS 61 far 0 99 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3108 from cnoeabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE3 LYS 48 + HE3 LYS 48 OK 97 97 - 100 HE2 LYS 85 + HE2 LYS 85 OK 94 94 - 100 HE2 LYS 93 + HE2 LYS 93 OK 92 92 - 100 HE2 LYS 48 + HE2 LYS 48 OK 89 89 - 100 HE2 LYS 61 + HE2 LYS 61 OK 89 89 - 100 HE3 LYS 61 + HE3 LYS 61 OK 89 89 - 100 Reference assignment not found: HE2 LYS 93 - HE3 LYS 93 Peak 3109 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HE3 LYS 93 + HE3 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE3 LYS 61 + HE3 LYS 61 OK 98 98 - 100 HE2 LYS 61 + HE2 LYS 61 OK 98 98 - 100 HE3 LYS 48 + HE3 LYS 48 OK 95 95 - 100 HE2 LYS 85 + HE2 LYS 85 OK 90 90 - 100 HE2 LYS 93 + HE2 LYS 93 OK 87 87 - 100 HE2 LYS 48 + HE2 LYS 48 OK 83 83 - 100 Peak 3111 from cnoeabs.peaks (7.81, 3.64, 46.49 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 94 + HA2 GLY 94 OK 100 100 100 100 2.3-3.0 3.0=100 H LEU 26 - HA2 GLY 94 far 0 92 0 - 6.6-14.3 H TYR 27 - HA2 GLY 94 far 0 99 0 - 8.6-15.7 Violated in 0 structures by 0.00 A. Peak 3112 from cnoeabs.peaks (3.64, 3.64, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 3113 from cnoeabs.peaks (3.96, 3.64, 46.49 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 29 - HA2 GLY 94 far 5 92 5 - 4.5-12.1 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (7.54, 3.64, 46.49 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HA2 GLY 94 OK 100 100 100 100 2.7-3.6 3.5=100 H ILE 91 - HA2 GLY 94 far 15 99 15 - 5.7-8.9 Violated in 0 structures by 0.00 A. Peak 3115 from cnoeabs.peaks (7.81, 3.96, 46.49 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 94 + HA3 GLY 94 OK 100 100 100 100 2.3-3.0 3.0=100 H LEU 26 - HA3 GLY 94 far 0 92 0 - 6.8-14.3 H TYR 27 - HA3 GLY 94 far 0 99 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 3116 from cnoeabs.peaks (3.64, 3.96, 46.49 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HA3 GLY 94 far 0 92 0 - 5.0-7.0 HD3 PRO 12 - HA3 GLY 94 far 0 98 0 - 6.7-23.8 Violated in 0 structures by 0.00 A. Peak 3117 from cnoeabs.peaks (3.96, 3.96, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 3118 from cnoeabs.peaks (7.54, 3.96, 46.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 95 + HA3 GLY 94 OK 100 100 100 100 2.6-3.6 3.5=100 H ILE 91 - HA3 GLY 94 far 0 99 0 - 6.0-8.5 Violated in 0 structures by 0.00 A. Peak 3119 from cnoeabs.peaks (7.54, 4.27, 54.31 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 H ILE 91 - HA LEU 95 far 0 99 0 - 7.1-10.2 H LYS 86 - HA ALA 135 far 0 70 0 - 8.0-10.2 H TRP 88 - HA LEU 95 far 0 100 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (4.27, 4.27, 54.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 95 + HA LEU 95 OK 100 100 - 100 HA ALA 135 + HA ALA 135 OK 80 80 - 100 Peak 3121 from cnoeabs.peaks (1.67, 4.27, 54.31 ppm; 3.69 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 MET 68 + HA LEU 95 OK 79 100 85 93 2.0-7.4 2.9/10942=41...(23) HB VAL 71 - HA LEU 95 far 15 100 15 - 4.6-10.4 HG13 ILE 136 - HA ALA 135 far 8 78 10 - 4.9-7.2 HG LEU 26 - HA LEU 95 far 4 76 5 - 4.7-11.8 HB2 ARG 145 - HA ALA 135 far 0 85 0 - 6.2-19.0 HG LEU 97 - HA LEU 95 far 0 87 0 - 6.4-10.4 HD3 LYS 93 - HA LEU 95 far 0 92 0 - 6.5-9.8 HD2 LYS 93 - HA LEU 95 far 0 96 0 - 6.6-10.4 HG2 ARG 140 - HA ALA 135 far 0 79 0 - 7.3-8.7 HG3 ARG 141 - HA ALA 135 far 0 70 0 - 8.3-12.4 HB2 PRO 57 - HA LEU 95 far 0 90 0 - 8.3-15.4 HB2 LYS 114 - HA LEU 95 far 0 92 0 - 8.4-20.5 HG2 ARG 124 - HA LEU 95 far 0 100 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 3122 from cnoeabs.peaks (1.70, 4.27, 54.31 ppm; 3.67 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 26 - HA LEU 95 far 5 93 5 - 4.7-11.8 HG LEU 66 - HA LEU 95 far 0 81 0 - 5.7-14.2 HG LEU 97 - HA LEU 95 far 0 85 0 - 6.4-10.4 HD2 LYS 93 - HA LEU 95 far 0 71 0 - 6.6-10.4 HB3 ARG 144 - HA ALA 135 far 0 50 0 - 6.9-16.3 HD2 LYS 86 - HA ALA 135 far 0 85 0 - 7.6-9.3 HG3 ARG 141 - HA ALA 135 far 0 65 0 - 8.3-12.4 HB3 ARG 109 - HA ALA 135 far 0 67 0 - 8.5-10.9 HB3 GLU 81 - HA ALA 135 far 0 56 0 - 8.6-12.0 HB3 ARG 109 - HA LEU 95 far 0 85 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3123 from cnoeabs.peaks (1.76, 4.27, 54.31 ppm; 3.71 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-4.2 4.3=66, 2.1/3152=66...(20) HB ILE 83 + HA ALA 135 OK 46 84 55 100 4.4-6.4 9643/2.1=73...(24) HG LEU 72 - HA LEU 95 poor 16 68 30 79 1.8-8.7 2.1/3124=18, ~7119=12...(17) HB3 MET 59 - HA LEU 95 far 0 85 0 - 5.7-11.2 HB2 PRO 12 - HA LEU 95 far 0 100 0 - 5.9-22.9 HG2 PRO 57 - HA LEU 95 far 0 71 0 - 6.1-13.9 HB3 ARG 144 - HA ALA 135 far 0 45 0 - 6.9-16.3 HG3 ARG 140 - HA ALA 135 far 0 67 0 - 7.3-8.6 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 7.5-14.4 HB2 GLU 81 - HA ALA 135 far 0 65 0 - 8.8-12.0 HG LEU 39 - HA LEU 95 far 0 93 0 - 9.6-15.0 Violated in 5 structures by 0.04 A. Peak 3124 from cnoeabs.peaks (0.78, 4.27, 54.31 ppm; 2.96 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 95 + HA LEU 95 OK 99 100 100 99 1.6-3.7 3152=73, 3154/3.0=47...(21) QG1 VAL 80 + HA ALA 135 OK 52 67 85 93 3.3-5.0 9627/2.1=50, 9630/2.8=18...(17) QD2 LEU 72 + HA LEU 95 OK 38 90 55 76 2.3-7.9 7119/3.0=15, 3152=11...(22) QD1 LEU 72 - HA LEU 95 poor 14 83 25 67 3.2-7.7 9910/8420=13...(20) QD1 ILE 136 - HA ALA 135 far 6 63 10 - 4.0-6.5 QG2 VAL 73 - HA LEU 95 far 0 78 0 - 4.6-10.1 QD1 LEU 79 - HA ALA 135 far 0 85 0 - 6.7-9.0 QG2 THR 74 - HA LEU 95 far 0 99 0 - 6.9-14.6 QD1 LEU 79 - HA LEU 95 far 0 100 0 - 7.7-14.3 QD2 LEU 126 - HA LEU 95 far 0 95 0 - 9.6-16.0 QG2 VAL 73 - HA ALA 135 far 0 61 0 - 9.7-11.4 QD1 ILE 136 - HA LEU 95 far 0 81 0 - 9.9-17.2 Violated in 5 structures by 0.04 A. Peak 3125 from cnoeabs.peaks (0.82, 4.27, 54.31 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 95 + HA LEU 95 OK 99 100 100 99 3.2-4.1 2.1/3152=54, 4.0=50...(25) QG1 VAL 80 + HA ALA 135 OK 52 65 85 95 3.3-5.0 9627/2.1=54...(16) HG LEU 42 - HA LEU 95 far 0 100 0 - 8.9-19.0 QD2 LEU 126 - HA LEU 95 far 0 68 0 - 9.6-16.0 Violated in 17 structures by 0.31 A. Peak 3126 from cnoeabs.peaks (8.08, 4.27, 54.31 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + HA LEU 95 OK 100 100 100 100 3.3-3.6 3.6=100 H ASP 16 - HA LEU 95 far 0 89 0 - 8.2-20.9 Violated in 0 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (7.54, 1.67, 42.25 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.1-3.6 3.9=100 H ILE 91 - HB2 LEU 95 poor 18 99 25 74 5.6-9.7 7060/9013=24...(18) H TRP 88 - HB2 LEU 95 far 0 100 0 - 7.8-14.5 Violated in 0 structures by 0.00 A. Peak 3128 from cnoeabs.peaks (4.27, 1.67, 42.25 ppm; 4.52 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB THR 92 + HB2 LEU 95 OK 22 63 35 100 4.8-7.2 ~9067=36, ~9067=35...(39) HA ARG 89 - HB2 LEU 95 far 0 78 0 - 7.8-11.0 HB THR 99 - HB2 LEU 95 far 0 99 0 - 8.1-11.7 HA THR 18 - HB2 LEU 95 far 0 87 0 - 9.7-27.0 Violated in 0 structures by 0.00 A. Peak 3129 from cnoeabs.peaks (1.67, 1.67, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 95 + HB2 LEU 95 OK 100 100 - 100 Peak 3130 from cnoeabs.peaks (1.70, 1.67, 42.25 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 97 - HB2 LEU 95 far 4 85 5 - 4.7-10.4 HG LEU 26 - HB2 LEU 95 far 0 93 0 - 6.3-12.9 HG LEU 66 - HB2 LEU 95 far 0 81 0 - 6.6-12.6 HD2 LYS 93 - HB2 LEU 95 far 0 71 0 - 7.0-11.1 HB3 ARG 109 - HB2 LEU 95 far 0 85 0 - 7.5-17.3 HB ILE 58 - HB2 LEU 95 far 0 100 0 - 9.0-16.7 HG3 ARG 89 - HB2 LEU 95 far 0 78 0 - 9.2-14.0 HB3 GLU 81 - HB2 LEU 95 far 0 73 0 - 9.6-19.6 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (1.76, 1.67, 42.25 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 72 + HB2 LEU 95 OK 29 68 45 95 2.6-8.8 2.1/3132=25, ~3140=17...(41) HB3 MET 59 - HB2 LEU 95 far 13 85 15 - 3.1-11.5 HG2 PRO 57 - HB2 LEU 95 far 0 71 0 - 6.6-11.9 HB2 PRO 12 - HB2 LEU 95 far 0 100 0 - 7.3-23.4 HB3 ARG 35 - HB2 LEU 95 far 0 98 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 3132 from cnoeabs.peaks (0.78, 1.67, 42.25 ppm; 3.99 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 72 + HB2 LEU 95 OK 66 90 75 97 1.9-8.1 3148/3.0=25, 3140/1.8=24...(53) QD1 LEU 72 + HB2 LEU 95 OK 36 83 45 96 3.4-8.1 ~3140=16, 2.1/3131=15...(53) QG2 VAL 73 - HB2 LEU 95 poor 7 78 30 32 2.7-9.9 8595/9893=18...(7) QG2 THR 74 - HB2 LEU 95 far 0 99 0 - 6.1-14.6 QD1 LEU 79 - HB2 LEU 95 far 0 100 0 - 6.3-13.2 QD2 LEU 126 - HB2 LEU 95 far 0 95 0 - 8.7-15.4 QD1 ILE 136 - HB2 LEU 95 far 0 81 0 - 8.8-16.3 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (0.82, 1.67, 42.25 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 126 - HB2 LEU 95 far 0 68 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 3135 from cnoeabs.peaks (7.54, 1.70, 42.25 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.4-3.7 3.9=100 H ILE 91 - HB3 LEU 95 poor 20 99 20 - 4.4-10.0 H TRP 88 - HB3 LEU 95 far 0 100 0 - 7.1-13.7 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (4.27, 1.70, 42.25 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 + HB3 LEU 95 OK 38 63 60 100 3.5-7.4 3.0/9016=41, ~9067=33...(37) HB THR 99 - HB3 LEU 95 far 0 99 0 - 6.5-12.4 HA ARG 89 - HB3 LEU 95 far 0 78 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (1.67, 1.70, 42.25 ppm; 3.37 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 68 + HB3 LEU 95 OK 48 100 50 96 1.6-8.7 8430/3154=26...(43) HG LEU 97 - HB3 LEU 95 poor 19 87 25 89 3.6-10.7 10140/7117=19...(30) HB VAL 71 - HB3 LEU 95 far 5 100 5 - 4.6-11.4 HG LEU 26 - HB3 LEU 95 far 4 76 5 - 4.6-13.4 HD3 LYS 93 - HB3 LEU 95 far 0 92 0 - 5.2-10.0 HD2 LYS 93 - HB3 LEU 95 far 0 96 0 - 6.8-11.3 HB2 PRO 57 - HB3 LEU 95 far 0 90 0 - 7.8-13.9 HB2 LYS 114 - HB3 LEU 95 far 0 92 0 - 8.2-18.7 HG2 ARG 124 - HB3 LEU 95 far 0 100 0 - 9.1-17.8 HG13 ILE 136 - HB3 LEU 95 far 0 96 0 - 9.2-18.9 HG2 ARG 89 - HB3 LEU 95 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (1.70, 1.70, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 95 + HB3 LEU 95 OK 100 100 - 100 Peak 3139 from cnoeabs.peaks (1.76, 1.70, 42.25 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 72 - HB3 LEU 95 poor 19 68 30 94 2.6-9.2 2.1/3140=24, ~3132=18...(38) HB3 MET 59 - HB3 LEU 95 poor 11 85 30 41 3.9-10.3 ~9072=11, 3163/3.1=10...(13) HB2 PRO 12 - HB3 LEU 95 far 0 100 0 - 7.0-22.4 HG2 PRO 57 - HB3 LEU 95 far 0 71 0 - 7.3-12.3 HB3 ARG 35 - HB3 LEU 95 far 0 98 0 - 8.3-16.3 HG LEU 39 - HB3 LEU 95 far 0 93 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 3140 from cnoeabs.peaks (0.78, 1.70, 42.25 ppm; 3.98 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 95 OK 60 90 70 96 1.8-9.0 3148/3.0=25, 3132/1.8=25...(41) QD1 LEU 72 + HB3 LEU 95 OK 32 83 40 95 3.0-8.4 ~3132=17, 9913/7117=16...(47) QG2 VAL 73 - HB3 LEU 95 lone 2 78 30 9 3.6-9.9 3164/3.1=3, 8595/271=3 QD1 LEU 79 - HB3 LEU 95 far 0 100 0 - 6.0-13.8 QG2 THR 74 - HB3 LEU 95 far 0 99 0 - 7.4-13.8 QD1 ILE 136 - HB3 LEU 95 far 0 81 0 - 8.4-16.1 QD2 LEU 126 - HB3 LEU 95 far 0 95 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 3141 from cnoeabs.peaks (0.82, 1.70, 42.25 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 126 - HB3 LEU 95 far 0 68 0 - 9.3-16.6 HG LEU 42 - HB3 LEU 95 far 0 100 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (7.54, 1.76, 26.21 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + HG LEU 95 OK 100 100 100 100 1.7-4.7 7118=86, 7120/2.1=80...(27) H ILE 91 - HG LEU 95 far 10 99 10 - 4.9-8.1 H TRP 88 - HG LEU 95 far 0 100 0 - 7.2-11.9 Violated in 9 structures by 0.24 A. Peak 3144 from cnoeabs.peaks (4.27, 1.76, 26.21 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + HG LEU 95 OK 100 100 100 100 2.9-4.2 4.3=92, 3152/2.1=71...(20) HB THR 92 + HG LEU 95 OK 37 63 60 99 3.2-6.8 ~9067=40, ~9067=39...(28) HA ARG 89 - HG LEU 95 far 0 78 0 - 6.3-9.6 HB THR 99 - HG LEU 95 far 0 99 0 - 6.5-11.0 HA LEU 95 - HG LEU 39 far 0 68 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (1.67, 1.76, 26.21 ppm; 4.11 A): 4 out of 14 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 68 + HG LEU 95 OK 79 100 80 99 2.6-8.6 8430/2.1=42, ~9076=27...(40) HG LEU 97 + HG LEU 95 OK 41 87 50 96 3.9-9.5 10140/3143=29...(29) HG LEU 26 + HG LEU 39 OK 35 44 80 100 1.8-7.0 8113/2.1=54, ~10574=48...(27) HD2 LYS 93 - HG LEU 95 far 5 96 5 - 4.5-11.4 HD3 LYS 93 - HG LEU 95 far 5 92 5 - 5.4-10.4 HB VAL 71 - HG LEU 95 far 0 100 0 - 5.7-10.1 HG LEU 26 - HG LEU 95 far 0 76 0 - 6.7-12.2 HB2 PRO 57 - HG LEU 95 far 0 90 0 - 7.9-12.1 HB VAL 71 - HG LEU 39 far 0 68 0 - 8.1-13.4 HB2 MET 68 - HG LEU 39 far 0 67 0 - 8.2-12.8 HG2 ARG 124 - HG LEU 39 far 0 68 0 - 9.0-15.5 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 9.2-12.2 HG2 ARG 124 - HG LEU 95 far 0 100 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (1.70, 1.76, 26.21 ppm; 4.11 A): 4 out of 11 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 26 + HG LEU 39 OK 47 59 80 100 1.8-7.0 10915/2.1=67, ~10574=48...(27) HG LEU 97 + HG LEU 95 OK 41 85 50 96 3.9-9.5 3162/2.1=32...(29) HG LEU 66 + HG LEU 39 OK 21 48 45 100 3.4-6.7 ~11496=38, ~11497=34...(31) HD2 LYS 93 - HG LEU 95 far 4 71 5 - 4.5-11.4 HD2 LYS 36 - HG LEU 39 far 2 34 5 - 5.4-8.5 HG LEU 26 - HG LEU 95 far 0 93 0 - 6.7-12.2 HG LEU 66 - HG LEU 95 far 0 81 0 - 7.7-11.7 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.4-11.3 HB3 ARG 109 - HG LEU 95 far 0 85 0 - 9.1-15.3 HB3 LEU 95 - HG LEU 39 far 0 68 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (1.76, 1.76, 26.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 95 + HG LEU 95 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 59 59 - 100 Peak 3148 from cnoeabs.peaks (0.78, 1.76, 26.21 ppm; 2.92 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HG LEU 95 OK 30 90 50 67 2.2-7.5 3164/2.1=16...(24) QG2 VAL 73 - HG LEU 95 poor 16 78 20 - 2.7-8.2 QD1 LEU 72 - HG LEU 95 far 4 83 5 - 3.8-7.1 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 5.9-12.4 QG2 THR 74 - HG LEU 95 far 0 99 0 - 6.5-12.8 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 7.7-11.0 QD2 LEU 126 - HG LEU 95 far 0 95 0 - 9.4-15.2 QG2 THR 74 - HG LEU 39 far 0 66 0 - 9.6-15.8 QD2 LEU 72 - HG LEU 39 far 0 56 0 - 9.6-12.9 QD1 LEU 72 - HG LEU 39 far 0 50 0 - 9.9-14.2 QD2 LEU 126 - HG LEU 39 far 0 60 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 3149 from cnoeabs.peaks (0.82, 1.76, 26.21 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 42 - HG LEU 39 far 0 68 0 - 5.9-8.2 QD2 LEU 126 - HG LEU 95 far 0 68 0 - 9.4-15.2 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.5-12.4 QD2 LEU 126 - HG LEU 39 far 0 39 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (7.54, 0.78, 22.75 ppm; 3.43 A): 3 out of 14 assignments used, quality = 1.00: * H LEU 95 + QD2 LEU 95 OK 100 100 100 100 1.7-4.3 7120/2.1=66, 7118/2.1=59...(28) H LEU 95 + QD2 LEU 72 OK 38 45 90 93 2.1-6.4 7119=36, 9913/2.1=23...(26) H ILE 91 + QD2 LEU 72 OK 24 42 60 95 3.4-7.4 8959=26, 3.6/8957=25...(28) H ILE 91 - QD2 LEU 95 far 15 99 15 - 4.2-8.4 H TRP 88 - QD1 LEU 79 far 0 97 0 - 6.2-9.0 H LYS 86 - QD1 LEU 79 far 0 82 0 - 6.5-8.2 H TRP 88 - QD2 LEU 95 far 0 100 0 - 6.8-11.4 H ILE 91 - QD1 LEU 79 far 0 94 0 - 7.1-10.6 H TRP 88 - QD2 LEU 72 far 0 45 0 - 7.2-9.9 H ILE 91 - QG2 THR 74 far 0 60 0 - 8.1-10.8 H LEU 95 - QD1 LEU 79 far 0 97 0 - 8.6-13.0 H LEU 95 - QG2 THR 74 far 0 63 0 - 9.0-13.0 H TRP 88 - QG2 THR 74 far 0 63 0 - 9.2-11.8 H LYS 86 - QD2 LEU 95 far 0 89 0 - 9.3-14.4 Violated in 1 structures by 0.01 A. Peak 3152 from cnoeabs.peaks (4.27, 0.78, 22.75 ppm; 2.74 A): 2 out of 21 assignments used, quality = 0.97: * HA LEU 95 + QD2 LEU 95 OK 96 100 100 96 1.6-3.7 3.0/3154=40, 3124=39...(19) HA3 GLY 78 + QG2 THR 74 OK 21 60 40 88 1.8-5.6 3.0/8700=31, 1.8/8705=25...(16) HA LEU 95 - QD2 LEU 72 poor 14 45 45 68 2.3-7.9 3124=16, 3.0/7119=13...(18) HB THR 92 - QD2 LEU 95 poor 13 63 20 - 3.4-6.0 HA PRO 118 - QD1 LEU 79 far 5 93 5 - 3.9-8.8 HA PRO 118 - QG2 THR 74 far 0 59 0 - 4.4-10.0 HA3 GLY 78 - QD1 LEU 79 far 0 94 0 - 5.4-6.1 HB THR 92 - QD2 LEU 72 far 0 22 0 - 5.5-9.0 HA ARG 89 - QD2 LEU 95 far 0 78 0 - 6.2-9.3 HB THR 99 - QD2 LEU 95 far 0 99 0 - 6.4-9.7 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 6.4-10.5 HA ALA 135 - QD1 LEU 79 far 0 92 0 - 6.7-9.0 HA LEU 95 - QG2 THR 74 far 0 63 0 - 6.9-14.6 HB THR 99 - QD2 LEU 72 far 0 43 0 - 7.3-11.2 HA LEU 95 - QD1 LEU 79 far 0 97 0 - 7.7-14.3 HA3 GLY 78 - QD2 LEU 72 far 0 42 0 - 8.2-11.3 HA THR 18 - QD2 LEU 95 far 0 87 0 - 8.8-20.2 HB THR 92 - QD1 LEU 79 far 0 57 0 - 9.1-12.7 HA ARG 140 - QD1 LEU 79 far 0 96 0 - 9.4-12.1 HA3 GLY 78 - QD2 LEU 95 far 0 99 0 - 9.6-14.1 HA ARG 89 - QD1 LEU 79 far 0 72 0 - 9.7-12.8 Violated in 12 structures by 0.19 A. Peak 3153 from cnoeabs.peaks (1.67, 0.78, 22.75 ppm; 2.88 A): 5 out of 41 assignments used, quality = 1.00: * HB2 LEU 95 + QD2 LEU 95 OK 97 100 100 97 2.1-3.2 3.1=77, 3.0/3152=35...(26) HB2 MET 68 + QD2 LEU 95 OK 84 100 90 93 1.7-5.6 8430=36, 2.9/9076=22...(30) HG2 ARG 124 + QG2 THR 74 OK 39 63 80 77 1.5-6.4 11070=23, 1.8/10677=15...(16) HB VAL 71 + QD2 LEU 72 OK 32 45 75 95 2.3-5.7 ~10171=23, 9938/2.1=18...(31) HB2 MET 68 + QD2 LEU 72 OK 30 44 70 96 2.1-5.2 8430=22, ~9912=16...(47) HB2 LEU 95 - QD2 LEU 72 poor 18 45 40 - 1.9-8.1 HB VAL 71 - QG2 THR 74 poor 17 63 40 66 4.2-7.3 2.1/8516=13, ~8503=11...(15) HD2 LYS 93 - QD2 LEU 72 far 6 40 15 - 2.7-10.4 HD3 LYS 93 - QD2 LEU 72 far 6 37 15 - 2.1-9.8 HB VAL 71 - QD2 LEU 95 far 5 100 5 - 4.3-7.6 HD3 LYS 93 - QD2 LEU 95 far 5 92 5 - 4.2-9.2 HG LEU 97 - QD2 LEU 95 far 4 87 5 - 4.1-8.7 HG LEU 26 - QD2 LEU 95 far 4 76 5 - 3.9-9.0 HG13 ILE 136 - QD1 LEU 79 far 0 90 0 - 4.4-6.2 HD2 LYS 93 - QD2 LEU 95 far 0 96 0 - 4.8-9.0 HB2 LEU 95 - QG2 THR 74 far 0 63 0 - 6.1-14.6 HB2 LEU 95 - QD1 LEU 79 far 0 97 0 - 6.3-13.2 HG LEU 97 - QD2 LEU 72 far 0 34 0 - 6.3-11.6 HG2 ARG 124 - QD2 LEU 72 far 0 44 0 - 6.3-9.7 HG LEU 26 - QD2 LEU 72 far 0 28 0 - 6.5-11.8 HG2 ARG 124 - QD1 LEU 79 far 0 96 0 - 6.5-9.3 HB2 PRO 57 - QD2 LEU 95 far 0 90 0 - 6.6-11.1 HB2 LYS 114 - QD1 LEU 79 far 0 86 0 - 7.1-10.2 HB VAL 71 - QD1 LEU 79 far 0 97 0 - 7.2-10.2 HG2 ARG 89 - QD2 LEU 72 far 0 45 0 - 7.5-12.6 HG2 ARG 140 - QD1 LEU 79 far 0 91 0 - 7.6-10.4 HB2 MET 68 - QG2 THR 74 far 0 62 0 - 7.8-11.0 HG2 ARG 124 - QD2 LEU 95 far 0 100 0 - 7.8-13.8 HB2 ARG 145 - QD1 LEU 79 far 0 96 0 - 8.3-19.7 HB2 MET 68 - QD1 LEU 79 far 0 96 0 - 8.5-11.9 HD3 LYS 93 - QG2 THR 74 far 0 53 0 - 8.6-16.5 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 8.6-11.6 HD2 LYS 93 - QG2 THR 74 far 0 56 0 - 8.9-17.7 HG LEU 97 - QD1 LEU 79 far 0 80 0 - 8.9-14.0 HB2 PRO 57 - QD2 LEU 72 far 0 36 0 - 9.0-14.6 HB2 LYS 114 - QD2 LEU 95 far 0 92 0 - 9.3-15.0 HD2 LYS 93 - QD1 LEU 79 far 0 90 0 - 9.5-17.4 HD3 LYS 93 - QD1 LEU 79 far 0 86 0 - 9.5-15.9 HG13 ILE 136 - QD2 LEU 95 far 0 96 0 - 9.5-15.8 HG LEU 26 - QG2 THR 74 far 0 41 0 - 9.7-14.9 HG13 ILE 136 - QG2 THR 74 far 0 56 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (1.70, 0.78, 22.75 ppm; 2.97 A): 1 out of 30 assignments used, quality = 0.98: * HB3 LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.1-3.2 3.1=85, 3.0/3152=37...(15) HB3 LEU 95 - QD2 LEU 72 poor 18 45 40 - 1.8-9.0 HG LEU 97 - QD2 LEU 95 far 13 85 15 - 4.1-8.7 HG LEU 26 - QD2 LEU 95 far 9 93 10 - 3.9-9.0 HD2 LYS 93 - QD2 LEU 72 poor 5 26 20 - 2.7-10.4 HD2 LYS 93 - QD2 LEU 95 far 0 71 0 - 4.8-9.0 HB3 ARG 109 - QD1 LEU 79 far 0 78 0 - 4.9-7.8 HB3 GLU 81 - QD1 LEU 79 far 0 67 0 - 5.4-7.4 HB3 GLU 81 - QG2 THR 74 far 0 39 0 - 5.8-8.3 HG LEU 66 - QD2 LEU 95 far 0 81 0 - 5.8-8.3 HB3 LEU 95 - QD1 LEU 79 far 0 97 0 - 6.0-13.8 HG LEU 97 - QD2 LEU 72 far 0 33 0 - 6.3-11.6 HG LEU 26 - QD2 LEU 72 far 0 38 0 - 6.5-11.8 HD2 LYS 86 - QD1 LEU 79 far 0 96 0 - 6.8-8.9 HG LEU 66 - QD1 LEU 79 far 0 74 0 - 7.1-11.6 HG LEU 66 - QG2 THR 74 far 0 44 0 - 7.3-14.1 HB3 LEU 95 - QG2 THR 74 far 0 63 0 - 7.4-13.8 HG3 ARG 89 - QD2 LEU 72 far 0 29 0 - 7.4-12.2 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 7.8-10.8 HB ILE 58 - QD2 LEU 95 far 0 100 0 - 7.9-13.3 HG LEU 66 - QD2 LEU 72 far 0 30 0 - 7.9-11.1 HB3 ARG 109 - QD2 LEU 95 far 0 85 0 - 8.4-13.4 HB3 GLU 81 - QD2 LEU 72 far 0 27 0 - 8.6-12.4 HB2 LYS 85 - QD1 LEU 79 far 0 96 0 - 8.8-9.9 HD2 LYS 93 - QG2 THR 74 far 0 37 0 - 8.9-17.7 HG LEU 97 - QD1 LEU 79 far 0 78 0 - 8.9-14.0 HB3 ARG 109 - QD2 LEU 72 far 0 33 0 - 9.3-13.7 HB3 ARG 144 - QD1 LEU 79 far 0 60 0 - 9.4-17.2 HD2 LYS 93 - QD1 LEU 79 far 0 65 0 - 9.5-17.4 HG LEU 26 - QG2 THR 74 far 0 54 0 - 9.7-14.9 Violated in 9 structures by 0.08 A. Peak 3155 from cnoeabs.peaks (1.76, 0.78, 22.75 ppm; 2.64 A): 3 out of 33 assignments used, quality = 1.00: * HG LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 83 + QD1 LEU 79 OK 35 95 50 73 3.4-5.0 3.0/2401=16, 8736/2.1=15...(19) HG LEU 72 + QD2 LEU 72 OK 25 25 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD2 LEU 95 poor 17 68 25 - 3.0-7.5 HB3 MET 59 - QD2 LEU 95 far 13 85 15 - 2.9-8.3 HG LEU 95 - QD2 LEU 72 poor 13 45 45 62 2.2-7.5 3148=17, 2.1/3164=13...(20) HB2 GLU 81 - QD1 LEU 79 far 0 76 0 - 5.2-6.5 HB2 GLU 81 - QG2 THR 74 far 0 45 0 - 5.2-7.0 HG LEU 95 - QD1 LEU 79 far 0 97 0 - 5.9-12.4 HB2 PRO 12 - QD2 LEU 95 far 0 100 0 - 6.1-19.3 HG2 PRO 57 - QD2 LEU 95 far 0 71 0 - 6.2-9.8 HG LEU 72 - QG2 THR 74 far 0 36 0 - 6.5-9.4 HG LEU 95 - QG2 THR 74 far 0 63 0 - 6.5-12.8 HB3 ARG 35 - QD2 LEU 72 far 0 42 0 - 7.1-14.2 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 7.1-13.1 HB3 MET 59 - QD2 LEU 72 far 0 33 0 - 7.1-12.5 HB3 ARG 35 - QG2 THR 74 far 0 59 0 - 7.3-17.2 HG3 ARG 140 - QD1 LEU 79 far 0 78 0 - 7.7-10.1 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 7.7-11.0 HB ILE 83 - QG2 THR 74 far 0 61 0 - 8.0-10.4 HG LEU 72 - QD1 LEU 79 far 0 62 0 - 8.0-11.0 HG2 PRO 57 - QD2 LEU 72 far 0 26 0 - 8.2-13.6 HG2 PRO 57 - QD1 LEU 79 far 0 65 0 - 8.9-11.9 HB2 GLU 81 - QD2 LEU 72 far 0 32 0 - 9.1-11.7 HB2 ARG 49 - QD1 LEU 79 far 0 80 0 - 9.2-12.4 HB ILE 83 - QD2 LEU 95 far 0 99 0 - 9.2-15.0 HB2 PRO 12 - QD2 LEU 72 far 0 45 0 - 9.4-22.3 HB3 ARG 144 - QD1 LEU 79 far 0 54 0 - 9.4-17.2 HB2 GLU 81 - QD2 LEU 95 far 0 83 0 - 9.5-15.3 HG LEU 39 - QG2 THR 74 far 0 54 0 - 9.6-15.8 HG LEU 39 - QD2 LEU 72 far 0 38 0 - 9.6-12.9 HB3 ARG 55 - QD2 LEU 95 far 0 90 0 - 9.8-15.6 HB3 ARG 35 - QD1 LEU 79 far 0 93 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (0.78, 0.78, 22.75 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + QD2 LEU 95 OK 100 100 - 100 QD1 LEU 79 + QD1 LEU 79 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 61 61 - 100 QD2 LEU 72 + QD2 LEU 72 OK 36 36 - 100 Peak 3157 from cnoeabs.peaks (0.82, 0.78, 22.75 ppm; 2.50 A): 2 out of 15 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 126 + QG2 THR 74 OK 30 36 95 88 1.6-4.0 2.1/4304=20, ~9492=16...(25) QG1 VAL 80 - QD1 LEU 79 poor 15 76 30 66 3.4-6.2 2.1/2428=17, 3.2/2408=12...(22) QD1 LEU 95 - QD2 LEU 72 poor 14 45 50 63 2.7-7.3 3164=22, 2.1/3148=12...(22) QD1 LEU 95 - QD1 LEU 79 far 0 97 0 - 4.3-9.9 QD2 LEU 126 - QD1 LEU 79 far 0 62 0 - 5.5-8.1 QD1 LEU 95 - QG2 THR 74 far 0 63 0 - 6.3-12.1 QG1 VAL 80 - QG2 THR 74 far 0 45 0 - 6.3-8.8 QD2 LEU 126 - QD2 LEU 72 far 0 25 0 - 6.7-9.4 QD2 LEU 126 - QD2 LEU 95 far 0 68 0 - 7.6-12.3 HG LEU 42 - QG2 THR 74 far 0 63 0 - 8.1-14.8 HG LEU 42 - QD1 LEU 79 far 0 97 0 - 8.4-10.8 HG LEU 42 - QD2 LEU 95 far 0 100 0 - 9.0-13.5 QG1 VAL 80 - QD2 LEU 95 far 0 83 0 - 9.8-14.8 HG LEU 42 - QD2 LEU 72 far 0 45 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3159 from cnoeabs.peaks (7.54, 0.82, 26.88 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-4.3 7120=100, 7118/2.1=70...(31) H ILE 91 + QD1 LEU 95 OK 27 99 35 78 3.7-7.8 9003/9067=17...(21) H TRP 88 - QD1 LEU 95 far 15 100 15 - 4.6-10.0 H LYS 86 - QD1 LEU 95 far 0 89 0 - 7.2-13.1 Violated in 1 structures by 0.02 A. Peak 3160 from cnoeabs.peaks (4.27, 0.82, 26.88 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 3.2-4.1 4.0=97, 3152/2.1=69...(26) HB THR 92 + QD1 LEU 95 OK 62 63 100 99 2.3-5.1 3.0/9067=65, 2.1/9074=44...(34) HB THR 99 - QD1 LEU 95 far 5 99 5 - 5.3-10.1 HA ARG 89 - QD1 LEU 95 far 0 78 0 - 5.5-7.7 HA PRO 118 - HG LEU 42 far 0 97 0 - 7.3-10.5 HA LEU 95 - HG LEU 42 far 0 100 0 - 8.9-19.0 HA3 GLY 78 - QD1 LEU 95 far 0 99 0 - 9.2-14.6 HA ARG 49 - HG LEU 42 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (1.67, 0.82, 26.88 ppm; 3.38 A): 3 out of 20 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.0-3.1 3.1=100 HG LEU 97 + QD1 LEU 95 OK 58 87 75 90 2.3-8.8 3.0/10096=22, 2.1/941=20...(30) HB2 MET 68 + QD1 LEU 95 OK 49 100 50 98 3.7-8.1 8430/2.1=34, ~9076=17...(46) HB2 PRO 57 - QD1 LEU 95 far 5 90 5 - 4.7-9.7 HD3 LYS 93 - QD1 LEU 95 far 0 92 0 - 5.3-8.5 HG LEU 26 - QD1 LEU 95 far 0 76 0 - 5.3-11.2 HD2 LYS 93 - QD1 LEU 95 far 0 96 0 - 5.5-9.4 HG LEU 26 - HG LEU 42 far 0 74 0 - 6.2-12.2 HG2 ARG 124 - HG LEU 42 far 0 99 0 - 6.2-13.5 HB VAL 71 - QD1 LEU 95 far 0 100 0 - 6.5-8.8 HG13 ILE 136 - QD1 LEU 95 far 0 96 0 - 7.3-15.1 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 7.5-10.1 HB2 LYS 114 - HG LEU 42 far 0 91 0 - 7.6-12.0 HD2 LYS 48 - HG LEU 42 far 0 100 0 - 7.9-12.2 HB2 LYS 114 - QD1 LEU 95 far 0 92 0 - 8.3-13.8 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 8.5-12.4 HG2 ARG 124 - QD1 LEU 95 far 0 100 0 - 8.5-14.0 HG13 ILE 136 - HG LEU 42 far 0 94 0 - 8.7-15.2 HB VAL 71 - HG LEU 42 far 0 100 0 - 9.3-15.1 HB2 ARG 145 - QD1 LEU 95 far 0 100 0 - 9.6-24.8 Violated in 0 structures by 0.00 A. Peak 3162 from cnoeabs.peaks (1.70, 0.82, 26.88 ppm; 3.33 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 97 + QD1 LEU 95 OK 57 85 75 89 2.3-8.8 3.0/10096=21, 2.1/941=20...(31) HG LEU 66 - HG LEU 42 far 8 79 10 - 4.2-10.2 HG LEU 26 - QD1 LEU 95 far 0 93 0 - 5.3-11.2 HD2 LYS 93 - QD1 LEU 95 far 0 71 0 - 5.5-9.4 HG LEU 66 - QD1 LEU 95 far 0 81 0 - 5.7-9.2 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 6.0-11.5 HG LEU 26 - HG LEU 42 far 0 92 0 - 6.2-12.2 HB ILE 58 - QD1 LEU 95 far 0 100 0 - 6.9-12.8 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 7.0-9.7 HB3 GLU 81 - QD1 LEU 95 far 0 73 0 - 7.8-15.2 HD2 LYS 86 - QD1 LEU 95 far 0 100 0 - 8.0-13.3 HB2 LYS 85 - QD1 LEU 95 far 0 100 0 - 9.5-15.1 HB3 LEU 95 - HG LEU 42 far 0 100 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3163 from cnoeabs.peaks (1.76, 0.82, 26.88 ppm; 3.20 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 95 poor 15 85 50 35 2.0-8.5 1.8/9072=12, 10627/941=5...(14) HG LEU 72 - QD1 LEU 95 far 7 68 10 - 4.3-7.4 HG2 PRO 57 - QD1 LEU 95 far 0 71 0 - 5.1-8.7 HB2 PRO 12 - QD1 LEU 95 far 0 100 0 - 5.6-18.6 HG LEU 39 - HG LEU 42 far 0 92 0 - 5.9-8.2 HB ILE 83 - QD1 LEU 95 far 0 99 0 - 7.1-13.9 HB3 ARG 35 - HG LEU 42 far 0 97 0 - 8.3-13.1 HB2 GLU 81 - QD1 LEU 95 far 0 83 0 - 8.3-14.7 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 8.5-12.0 HG2 PRO 57 - HG LEU 42 far 0 69 0 - 8.7-14.6 HB3 ARG 35 - QD1 LEU 95 far 0 98 0 - 8.8-15.4 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (0.78, 0.82, 26.88 ppm; 2.50 A): 2 out of 16 assignments used, quality = 1.00: * QD2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 72 + QD1 LEU 95 OK 27 90 50 60 2.7-7.3 3148/2.1=12, 3157=11...(23) QG2 VAL 73 - QD1 LEU 95 lone 5 78 35 19 2.3-7.0 8573/9066=10...(5) QD1 LEU 72 - QD1 LEU 95 far 0 83 0 - 4.0-6.9 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 4.3-9.9 QG2 THR 74 - QD1 LEU 95 far 0 99 0 - 6.3-12.1 QD1 ILE 136 - QD1 LEU 95 far 0 81 0 - 6.9-12.4 QD2 LEU 126 - QD1 LEU 95 far 0 95 0 - 7.9-12.8 QG2 THR 74 - HG LEU 42 far 0 99 0 - 8.1-14.8 QD2 LEU 126 - HG LEU 42 far 0 93 0 - 8.2-12.3 QG1 VAL 80 - QD1 LEU 95 far 0 85 0 - 8.3-14.1 QD1 LEU 79 - HG LEU 42 far 0 99 0 - 8.4-10.8 QD1 ILE 136 - HG LEU 42 far 0 79 0 - 8.6-11.7 QG2 VAL 73 - HG LEU 42 far 0 77 0 - 8.7-12.5 QD2 LEU 95 - HG LEU 42 far 0 100 0 - 9.0-13.5 QD2 LEU 72 - HG LEU 42 far 0 89 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3165 from cnoeabs.peaks (0.82, 0.82, 26.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 HG LEU 42 + HG LEU 42 OK 100 100 - 100 Peak 3167 from cnoeabs.peaks (8.08, 4.38, 53.73 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 96 + HA ASN 96 OK 100 100 100 100 2.3-2.9 7130=100, 7149/7150=41...(20) H ASN 96 - HA ASP 30 far 0 49 0 - 8.3-16.9 H ASP 16 - HA ASP 30 far 0 38 0 - 9.0-23.0 H ASP 16 - HA ASN 96 far 0 89 0 - 9.8-16.8 Violated in 3 structures by 0.02 A. Peak 3168 from cnoeabs.peaks (4.38, 4.38, 53.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HA ASN 96 OK 100 100 - 100 HA ASP 30 + HA ASP 30 OK 43 43 - 100 Peak 3169 from cnoeabs.peaks (2.74, 4.38, 53.73 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 96 + HA ASN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 49 0 - 6.3-18.5 HB2 PHE 38 - HA ASP 30 far 0 46 0 - 8.9-16.7 HB3 TYR 70 - HA ASN 96 far 0 98 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 3170 from cnoeabs.peaks (3.11, 4.38, 53.73 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 96 + HA ASN 96 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 HIS 10 - HA ASN 96 far 0 97 0 - 7.2-25.4 HB3 ASN 96 - HA ASP 30 far 0 49 0 - 7.4-19.0 HA ALA 105 - HA ASN 96 far 0 100 0 - 7.9-13.7 HB3 HIS 10 - HA ASP 30 far 0 44 0 - 9.5-31.8 Violated in 5 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (7.60, 4.38, 53.73 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HD22 ASN 96 + HA ASN 96 OK 100 100 100 100 1.6-4.4 7144=95, 7145/3175=83...(8) H LYS 93 + HA ASN 96 OK 28 83 35 97 4.6-7.1 2.9/9085=67...(15) HD22 ASN 96 - HA ASP 30 far 0 49 0 - 7.6-20.0 Violated in 2 structures by 0.02 A. Peak 3173 from cnoeabs.peaks (7.65, 4.38, 53.73 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 97 + HA ASN 96 OK 100 100 100 100 2.2-3.6 7150=100, 7149/7130=66...(13) H LYS 93 - HA ASN 96 far 6 57 10 - 4.6-7.1 H LEU 66 - HA ASN 96 far 0 95 0 - 5.3-15.1 H LEU 66 - HA ASP 30 far 0 42 0 - 9.5-12.5 H LEU 97 - HA ASP 30 far 0 49 0 - 9.8-18.9 Violated in 10 structures by 0.07 A. Peak 3174 from cnoeabs.peaks (8.08, 2.74, 37.09 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.5-4.2 7131=100, 3181/1.8=68...(16) H ASP 16 - HB2 ASN 96 far 0 89 0 - 7.3-16.8 Violated in 16 structures by 0.41 A. Peak 3175 from cnoeabs.peaks (4.38, 2.74, 37.09 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.3-3.0 3.0=84, 3182/1.8=67...(17) HA ASP 65 - HB2 ASN 96 far 12 78 15 - 3.3-14.3 HB THR 18 - HB2 ASN 96 far 0 99 0 - 5.0-22.5 HA ASP 30 - HB2 ASN 96 far 0 96 0 - 6.3-18.5 Violated in 1 structures by 0.01 A. Peak 3176 from cnoeabs.peaks (2.74, 2.74, 37.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HB2 ASN 96 OK 100 100 - 100 Peak 3177 from cnoeabs.peaks (3.11, 2.74, 37.09 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 96 + HB2 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 105 - HB2 ASN 96 far 0 100 0 - 5.4-15.5 HB3 HIS 10 - HB2 ASN 96 far 0 97 0 - 8.4-25.3 HB3 PHE 106 - HB2 ASN 96 far 0 96 0 - 8.4-20.7 HD2 ARG 109 - HB2 ASN 96 far 0 100 0 - 10.0-21.5 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (6.80, 2.74, 37.09 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.4-4.1 3.5=100 QD PHE 67 - HB2 ASN 96 far 0 89 0 - 7.3-13.2 HZ2 TRP 88 - HB2 ASN 96 far 0 83 0 - 7.6-19.4 QE TYR 112 - HB2 ASN 96 far 0 81 0 - 8.0-16.6 Violated in 18 structures by 0.27 A. Peak 3179 from cnoeabs.peaks (7.60, 2.74, 37.09 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.1-3.5 7145=100, 7146/1.8=71...(6) H LYS 93 - HB2 ASN 96 far 0 83 0 - 6.5-8.4 Violated in 7 structures by 0.10 A. Peak 3180 from cnoeabs.peaks (7.65, 2.74, 37.09 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 97 + HB2 ASN 96 OK 99 100 100 99 1.9-4.7 3187/1.8=72, 7151=71...(10) H LEU 66 - HB2 ASN 96 far 9 95 10 - 4.5-14.9 H LYS 93 - HB2 ASN 96 far 0 57 0 - 6.5-8.4 Violated in 13 structures by 0.39 A. Peak 3181 from cnoeabs.peaks (8.08, 3.11, 37.09 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.7-4.0 7132=98, 7131/1.8=70...(16) H ASP 16 - HB3 ASN 96 far 0 89 0 - 8.0-16.9 Violated in 17 structures by 0.45 A. Peak 3182 from cnoeabs.peaks (4.38, 3.11, 37.09 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.5-3.0 3170=81, 3175/1.8=64...(16) HB THR 18 - HB3 ASN 96 far 0 99 0 - 4.4-22.3 HA ASP 65 - HB3 ASN 96 far 0 78 0 - 4.5-13.2 HA ASP 30 - HB3 ASN 96 far 0 96 0 - 7.4-19.0 Violated in 17 structures by 0.16 A. Peak 3183 from cnoeabs.peaks (2.74, 3.11, 37.09 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 96 + HB3 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 70 - HB3 ASN 96 far 0 98 0 - 7.2-17.0 HE2 LYS 114 - HB3 ASN 96 far 0 81 0 - 9.3-25.2 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (3.11, 3.11, 37.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB3 ASN 96 OK 100 100 - 100 Peak 3185 from cnoeabs.peaks (6.80, 3.11, 37.09 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.4-4.1 3.5=100 QD PHE 67 - HB3 ASN 96 far 0 89 0 - 6.9-13.4 QE TYR 112 - HB3 ASN 96 far 0 81 0 - 7.9-16.2 HZ2 TRP 88 - HB3 ASN 96 far 0 83 0 - 8.5-19.3 Violated in 16 structures by 0.34 A. Peak 3186 from cnoeabs.peaks (7.60, 3.11, 37.09 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.1-3.6 7146=100, 7145/1.8=74...(6) H LYS 93 - HB3 ASN 96 far 0 83 0 - 5.7-8.6 Violated in 15 structures by 0.25 A. Peak 3187 from cnoeabs.peaks (7.65, 3.11, 37.09 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HB3 ASN 96 OK 100 100 100 100 1.5-4.5 7152=87, 3180/1.8=73...(15) H LEU 66 - HB3 ASN 96 far 5 95 5 - 4.9-14.0 H LYS 93 - HB3 ASN 96 far 0 57 0 - 5.7-8.6 Violated in 9 structures by 0.23 A. Peak 3188 from cnoeabs.peaks (7.65, 4.55, 52.55 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.6-2.9 2.9=100 H LYS 93 - HA LEU 97 far 6 57 10 - 4.9-8.6 H LEU 66 - HA LEU 97 far 0 95 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 3189 from cnoeabs.peaks (4.55, 4.55, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 97 + HA LEU 97 OK 100 100 - 100 Peak 3190 from cnoeabs.peaks (1.60, 4.55, 52.55 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 LEU 64 + HA LEU 97 OK 67 97 70 99 3.0-7.9 9131/3231=39...(47) HD2 LYS 24 - HA LEU 97 poor 15 76 20 - 2.7-16.7 HD3 LYS 61 - HA LEU 97 far 0 96 0 - 5.6-11.6 HG LEU 108 - HA LEU 97 far 0 100 0 - 5.7-10.6 HD2 LYS 61 - HA LEU 97 far 0 96 0 - 6.0-10.7 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (1.26, 4.55, 52.55 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 104 + HA LEU 97 OK 27 73 45 81 2.7-7.6 10099/9033=28...(19) HG12 ILE 101 - HA LEU 97 far 10 68 15 - 3.1-8.3 QG2 THR 99 - HA LEU 97 far 10 100 10 - 4.5-7.5 HG2 LYS 61 - HA LEU 97 far 0 99 0 - 5.7-12.0 QG2 THR 102 - HA LEU 97 far 0 97 0 - 7.0-11.5 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.2-11.9 HG12 ILE 58 - HA LEU 97 far 0 63 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (1.68, 4.55, 52.55 ppm; 4.18 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.7-4.3 4.3=94, 2.1/3193=57...(30) HB3 LEU 95 + HA LEU 97 OK 36 85 45 94 3.9-8.9 4.6/10126=29, ~11419=22...(28) HB2 LEU 95 - HA LEU 97 far 9 87 10 - 5.5-9.3 HD2 LYS 93 - HA LEU 97 far 0 99 0 - 6.0-12.0 HG2 ARG 89 - HA LEU 97 far 0 87 0 - 7.1-12.9 HB2 MET 68 - HA LEU 97 far 0 78 0 - 7.4-10.5 HB ILE 58 - HA LEU 97 far 0 89 0 - 7.5-11.2 HG LEU 26 - HA LEU 97 far 0 100 0 - 9.2-14.8 Violated in 6 structures by 0.01 A. Peak 3193 from cnoeabs.peaks (0.85, 4.55, 52.55 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 1.9-3.7 4.1=57, 9123/3233=45...(35) QD1 LEU 64 + HA LEU 97 OK 53 95 60 94 3.0-7.6 3200/3.0=21, 3207/3.0=21...(35) QG2 ILE 56 - HA LEU 97 far 0 85 0 - 5.8-9.2 Violated in 3 structures by 0.01 A. Peak 3194 from cnoeabs.peaks (0.88, 4.55, 52.55 ppm; 3.89 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.0-4.1 3.7=100 QD1 ILE 101 + HA LEU 97 OK 59 100 60 99 3.7-5.9 9175/3231=57...(35) QD1 LEU 64 + HA LEU 97 OK 53 81 70 95 3.0-7.6 3.2/3190=23, 3208/3.0=22...(38) QG2 ILE 101 + HA LEU 97 OK 23 100 25 93 2.7-7.8 ~10178=21, ~10130=21...(32) QG1 VAL 63 - HA LEU 97 poor 14 68 20 - 3.6-9.8 QG2 ILE 56 - HA LEU 97 far 0 92 0 - 5.8-9.2 Violated in 0 structures by 0.00 A. Peak 3195 from cnoeabs.peaks (7.65, 1.60, 41.43 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.4-3.8 7157/1.8=85, 4.0=78...(24) H LYS 93 - HB2 LEU 97 far 3 57 5 - 3.8-8.4 H VAL 82 - HB2 LEU 79 far 0 55 0 - 5.4-6.3 H GLU 122 - HB2 LEU 79 far 0 63 0 - 6.1-9.8 H LEU 66 - HB2 LEU 97 far 0 95 0 - 7.8-14.0 HD21 ASN 130 - HB2 LEU 79 far 0 69 0 - 10.0-14.2 Violated in 2 structures by 0.01 A. Peak 3196 from cnoeabs.peaks (4.55, 1.60, 41.43 ppm; 3.92 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-2.5 3.0=100 HA MET 59 + HB2 LEU 97 OK 65 99 70 94 1.7-7.7 3203/1.8=19...(37) HA PRO 98 + HB2 LEU 97 OK 62 100 65 96 4.5-6.2 3.6/9110=40, 3.6/9111=33...(20) HA GLU 28 - HB2 LEU 97 far 0 100 0 - 8.8-18.6 HA ASN 130 - HB2 LEU 79 far 0 56 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3197 from cnoeabs.peaks (1.60, 1.60, 41.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 97 + HB2 LEU 97 OK 100 100 - 100 HB2 LEU 79 + HB2 LEU 79 OK 69 69 - 100 Peak 3198 from cnoeabs.peaks (1.26, 1.60, 41.43 ppm; 3.20 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 104 + HB2 LEU 97 OK 38 73 65 80 1.4-6.7 9201=17, 3226/3.2=17...(24) HB2 LEU 132 + HB2 LEU 79 OK 22 73 35 87 4.0-7.1 ~8738=13, ~8738=13...(33) HG12 ILE 101 - HB2 LEU 97 poor 18 68 30 89 2.1-8.4 2.1/10130=43, ~10179=21...(29) QG2 THR 99 - HB2 LEU 97 far 10 100 10 - 4.0-8.4 HG2 LYS 61 - HB2 LEU 97 far 0 99 0 - 6.0-14.1 QG2 THR 102 - HB2 LEU 97 far 0 97 0 - 6.2-10.3 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 7.6-13.9 HG12 ILE 58 - HB2 LEU 97 far 0 63 0 - 8.0-14.5 HB3 LEU 87 - HB2 LEU 97 far 0 73 0 - 8.9-15.2 HB3 LEU 87 - HB2 LEU 79 far 0 47 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (1.68, 1.60, 41.43 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 95 + HB2 LEU 97 OK 33 85 40 97 3.3-10.0 ~10096=21, 3206/1.8=20...(40) HB2 LEU 95 - HB2 LEU 97 far 9 87 10 - 4.8-10.6 HG2 ARG 124 - HB2 LEU 79 far 8 53 15 - 5.3-8.9 HG2 ARG 89 - HB2 LEU 97 far 4 87 5 - 5.2-12.0 HB ILE 58 - HB2 LEU 97 far 0 89 0 - 6.2-12.8 HD2 LYS 93 - HB2 LEU 97 far 0 99 0 - 6.2-12.7 HB VAL 71 - HB2 LEU 79 far 0 58 0 - 7.5-10.5 HB2 MET 68 - HB2 LEU 97 far 0 78 0 - 7.5-11.6 HG LEU 26 - HB2 LEU 97 far 0 100 0 - 8.1-15.9 HB3 LEU 95 - HB2 LEU 79 far 0 56 0 - 9.2-17.3 HB2 LEU 95 - HB2 LEU 79 far 0 58 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (0.85, 1.60, 41.43 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 64 + HB2 LEU 97 OK 75 95 80 99 1.9-7.3 3207/1.8=31, 3214/3.0=26...(54) QG2 ILE 56 - HB2 LEU 97 far 0 85 0 - 5.6-10.7 QG2 ILE 83 - HB2 LEU 79 far 0 70 0 - 7.2-8.6 QD1 LEU 64 - HB2 LEU 79 far 0 66 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3201 from cnoeabs.peaks (0.88, 1.60, 41.43 ppm; 3.38 A): 5 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 89 100 90 99 3.0-6.9 10178=69, 10179/3.0=47...(41) QG2 VAL 80 + HB2 LEU 79 OK 62 66 100 95 3.2-4.7 6865/4.1=35, 8753/1.8=28...(38) QD1 LEU 64 + HB2 LEU 97 OK 58 81 75 96 1.9-7.3 3208/1.8=23, 3.2/1819=14...(53) QG2 ILE 101 + HB2 LEU 97 OK 33 100 35 95 2.4-7.4 3.1/10130=38, 10622=26...(47) QG1 VAL 63 - HB2 LEU 97 far 0 68 0 - 5.0-11.4 QG2 ILE 56 - HB2 LEU 97 far 0 92 0 - 5.6-10.7 QG2 ILE 83 - HB2 LEU 79 far 0 45 0 - 7.2-8.6 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 8.1-10.8 QD1 LEU 64 - HB2 LEU 79 far 0 53 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (7.65, 1.26, 41.43 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-3.6 7157=100, 3195/1.8=77...(24) H LYS 93 - HB3 LEU 97 poor 14 57 25 - 4.0-7.6 H LEU 66 - HB3 LEU 97 far 0 95 0 - 6.4-15.2 Violated in 0 structures by 0.00 A. Peak 3203 from cnoeabs.peaks (4.55, 1.26, 41.43 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 59 + HB3 LEU 97 OK 30 99 35 86 3.4-7.8 3196/1.8=19...(29) HA PRO 98 - HB3 LEU 97 far 15 100 15 - 4.5-6.1 HA GLU 28 - HB3 LEU 97 far 0 100 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (1.60, 1.26, 41.43 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 64 + HB3 LEU 97 OK 61 97 65 97 2.0-9.1 9131/9108=23...(56) HG LEU 108 - HB3 LEU 97 far 15 100 15 - 4.0-8.6 HD2 LYS 24 - HB3 LEU 97 far 8 76 10 - 2.1-15.8 HD2 LYS 61 - HB3 LEU 97 far 0 96 0 - 7.5-13.7 HD3 LYS 61 - HB3 LEU 97 far 0 96 0 - 7.6-14.1 Violated in 0 structures by 0.00 A. Peak 3205 from cnoeabs.peaks (1.26, 1.26, 41.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 97 + HB3 LEU 97 OK 100 100 - 100 Peak 3206 from cnoeabs.peaks (1.68, 1.26, 41.43 ppm; 3.66 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 95 + HB3 LEU 97 OK 40 85 50 94 2.5-10.2 4.6/9088=26...(40) HB2 LEU 95 + HB3 LEU 97 OK 33 87 40 94 3.8-9.9 7125/9088=27...(44) HG2 ARG 89 - HB3 LEU 97 far 4 87 5 - 5.0-12.1 HB ILE 58 - HB3 LEU 97 far 0 89 0 - 6.3-12.5 HB2 MET 68 - HB3 LEU 97 far 0 78 0 - 6.4-12.7 HD2 LYS 93 - HB3 LEU 97 far 0 99 0 - 7.1-11.6 HG LEU 26 - HB3 LEU 97 far 0 100 0 - 7.6-17.3 Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (0.85, 1.26, 41.43 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 64 + HB3 LEU 97 OK 75 95 80 99 2.0-8.2 3200/1.8=32, 3214/3.0=26...(55) QG2 ILE 56 - HB3 LEU 97 far 4 85 5 - 5.1-11.2 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (0.88, 1.26, 41.43 ppm; 3.31 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 64 + HB3 LEU 97 OK 61 81 80 94 2.0-8.2 3.2/3204=19...(50) QD1 ILE 101 + HB3 LEU 97 OK 29 100 30 97 2.7-6.5 10178/1.8=56...(35) QG2 ILE 101 - HB3 LEU 97 far 15 100 15 - 2.4-7.1 QG1 VAL 63 - HB3 LEU 97 far 7 68 10 - 3.9-11.8 QG2 ILE 56 - HB3 LEU 97 far 0 92 0 - 5.1-11.2 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (7.65, 1.68, 26.52 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 97 + HG LEU 97 OK 100 100 100 100 3.4-4.7 7157/3.0=65, 7158=59...(21) H LEU 66 + HG LEU 26 OK 78 81 100 97 2.0-4.8 10875/2.1=72...(19) H LYS 93 - HG LEU 97 far 9 57 15 - 3.9-7.6 H LEU 66 - HG LEU 97 far 0 95 0 - 6.8-16.0 H LEU 97 - HG LEU 26 far 0 90 0 - 8.0-14.7 Violated in 1 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (4.55, 1.68, 26.52 ppm; 4.90 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 97 + HG LEU 97 OK 100 100 100 100 3.7-4.3 4.3=100 HA PRO 98 + HG LEU 97 OK 79 100 80 99 4.6-6.7 ~8304=59, 4.8/3192=40...(21) HA MET 59 + HG LEU 97 OK 65 99 70 94 3.6-9.3 ~10109=27, 9172/10179=25...(22) HA GLU 28 - HG LEU 26 far 9 89 10 - 6.2-9.4 HA LEU 97 - HG LEU 26 far 0 90 0 - 9.2-14.8 HA MET 59 - HG LEU 26 far 0 87 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (1.60, 1.68, 26.52 ppm; 4.11 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 64 + HG LEU 97 OK 77 97 80 99 2.0-10.6 3225/2.1=31, 3.2/3214=30...(57) HG LEU 108 + HG LEU 97 OK 40 100 60 67 3.3-8.5 3225/2.1=13, ~3513=10...(20) HG3 LYS 34 - HG LEU 26 far 9 62 15 - 5.2-14.0 HG3 LYS 36 - HG LEU 26 far 4 82 5 - 4.5-11.5 HD2 LYS 24 - HG LEU 97 far 4 76 5 - 3.1-17.5 HB3 LEU 64 - HG LEU 26 far 0 84 0 - 6.3-11.6 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 6.5-11.9 HB2 LEU 97 - HG LEU 26 far 0 90 0 - 8.1-15.9 HD3 LYS 61 - HG LEU 97 far 0 96 0 - 8.2-13.4 HD2 LYS 61 - HG LEU 97 far 0 96 0 - 8.2-13.3 HG3 ARG 109 - HG LEU 97 far 0 65 0 - 8.3-15.0 HG LEU 108 - HG LEU 26 far 0 90 0 - 8.6-15.5 HG3 ARG 124 - HG LEU 26 far 0 48 0 - 9.0-18.2 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.26, 1.68, 26.52 ppm; 4.14 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 104 + HG LEU 97 OK 63 73 100 86 1.6-5.6 3226/2.1=32, 9201/3.0=20...(20) HG12 ILE 101 + HG LEU 97 OK 23 68 35 98 1.9-9.8 2.1/10179=63, ~10178=34...(26) QG2 THR 99 - HG LEU 97 far 10 100 10 - 3.8-7.9 QG2 THR 102 - HG LEU 97 far 10 97 10 - 4.3-11.5 HB3 LEU 97 - HG LEU 26 far 0 90 0 - 7.6-17.3 HG12 ILE 58 - HG LEU 97 far 0 63 0 - 7.6-15.9 HG2 LYS 61 - HG LEU 97 far 0 99 0 - 8.2-14.1 HG3 LYS 61 - HG LEU 97 far 0 100 0 - 8.3-14.0 HB3 LEU 87 - HG LEU 97 far 0 73 0 - 9.5-14.9 HG12 ILE 58 - HG LEU 26 far 0 51 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (1.68, 1.68, 26.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 97 + HG LEU 97 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 89 89 - 100 Peak 3214 from cnoeabs.peaks (0.85, 1.68, 26.52 ppm; 3.08 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 + HG LEU 97 OK 65 95 75 92 1.7-8.6 3220=30, 3228/2.1=25...(40) QG2 ILE 56 - HG LEU 26 far 11 71 15 - 2.2-8.1 QD1 LEU 64 - HG LEU 26 far 0 81 0 - 4.8-10.1 HB3 LEU 42 - HG LEU 26 far 0 64 0 - 5.1-10.4 QG2 ILE 56 - HG LEU 97 far 0 85 0 - 6.4-12.3 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 8.7-14.3 QG2 ILE 83 - HG LEU 97 far 0 98 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (0.88, 1.68, 26.52 ppm; 3.13 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HG LEU 97 OK 53 100 60 89 1.9-8.4 10179=46, 10178/3.0=37...(26) QD1 LEU 64 + HG LEU 97 OK 52 81 75 87 1.7-8.6 3208/3.0=15, 3.2/3211=12...(40) QG2 ILE 101 + HG LEU 97 OK 29 100 35 84 1.7-8.1 3.1/10179=30...(29) QG2 ILE 56 - HG LEU 26 far 12 78 15 - 2.2-8.1 QG1 VAL 63 - HG LEU 26 far 6 55 10 - 3.8-8.2 QD1 LEU 64 - HG LEU 26 far 0 67 0 - 4.8-10.1 HB3 LEU 42 - HG LEU 26 far 0 82 0 - 5.1-10.4 QG1 VAL 63 - HG LEU 97 far 0 68 0 - 6.1-12.6 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 6.2-13.1 QG2 ILE 56 - HG LEU 97 far 0 92 0 - 6.4-12.3 QG1 VAL 53 - HG LEU 26 far 0 58 0 - 7.7-11.0 QD1 ILE 101 - HG LEU 26 far 0 89 0 - 8.7-15.9 QG2 ILE 83 - HG LEU 97 far 0 71 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (7.65, 0.85, 22.50 ppm; 3.47 A): 3 out of 7 assignments used, quality = 1.00: * H LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.7-4.2 7159=65, 7157/3.1=55...(23) H LEU 97 + QD1 LEU 64 OK 47 82 60 96 2.0-6.9 7159=35, 7157/3207=20...(26) H LYS 93 + QD2 LEU 97 OK 31 57 70 78 2.9-6.4 3223/2.1=21, 2.9/9122=20...(15) H LEU 66 - QD1 LEU 64 far 7 73 10 - 2.7-6.9 H LYS 93 - QD1 LEU 64 far 0 40 0 - 5.3-7.5 H LEU 66 - QD2 LEU 97 far 0 95 0 - 7.7-12.8 H VAL 82 - QD1 LEU 64 far 0 61 0 - 9.8-13.3 Violated in 1 structures by 0.01 A. Peak 3217 from cnoeabs.peaks (4.55, 0.85, 22.50 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.99: * HA LEU 97 + QD2 LEU 97 OK 96 100 100 96 1.9-3.7 3193=34, 3233/9123=28...(29) HA PRO 98 + QD2 LEU 97 OK 64 100 80 81 3.1-4.7 3.6/9123=29, 2.3/8304=24...(17) HA MET 59 - QD2 LEU 97 poor 19 99 30 66 3.4-6.6 10411/11586=12...(21) HA LEU 97 - QD1 LEU 64 poor 16 82 25 79 3.0-7.6 3193=18, 3.0/3200=13...(24) HA MET 59 - QD1 LEU 64 far 4 79 5 - 3.6-6.2 HA PRO 98 - QD1 LEU 64 far 0 81 0 - 6.3-8.7 HA GLU 28 - QD2 LEU 97 far 0 100 0 - 8.5-15.1 HA GLU 28 - QD1 LEU 64 far 0 81 0 - 9.1-12.3 Violated in 16 structures by 0.23 A. Peak 3218 from cnoeabs.peaks (1.60, 0.85, 22.50 ppm; 3.24 A): 5 out of 19 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 76 76 100 100 1.9-3.2 3.2=100 HB2 LEU 97 + QD1 LEU 64 OK 60 82 75 98 1.9-7.3 3200=31, 1.8/3207=25...(51) HG LEU 108 + QD1 LEU 64 OK 53 82 90 71 1.8-8.3 3.7/11018=16...(25) HB3 LEU 64 + QD2 LEU 97 OK 38 97 40 97 2.4-8.1 3225/2.1=23...(59) HG LEU 108 - QD2 LEU 97 poor 16 100 30 52 3.8-7.9 3225/2.1=10, 3211/2.1=8...(16) HD2 LYS 24 - QD2 LEU 97 far 4 76 5 - 3.8-16.3 HD2 LYS 24 - QD1 LEU 64 far 0 55 0 - 4.8-14.0 HD3 LYS 61 - QD2 LEU 97 far 0 96 0 - 6.4-10.5 HD2 LYS 61 - QD2 LEU 97 far 0 96 0 - 6.4-9.6 HG3 ARG 109 - QD1 LEU 64 far 0 47 0 - 6.7-10.6 HG3 ARG 109 - QD2 LEU 97 far 0 65 0 - 8.1-13.4 HB2 LEU 87 - QD1 LEU 64 far 0 77 0 - 8.2-14.7 HD2 LYS 61 - QD1 LEU 64 far 0 74 0 - 8.5-13.0 HD3 LYS 61 - QD1 LEU 64 far 0 74 0 - 8.5-13.6 HG3 LYS 34 - QD1 LEU 64 far 0 55 0 - 8.9-15.9 HB2 LEU 79 - QD1 LEU 64 far 0 77 0 - 9.1-12.0 HB2 LEU 87 - QD2 LEU 97 far 0 97 0 - 9.3-12.3 HG3 ARG 124 - QD1 LEU 64 far 0 43 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 3219 from cnoeabs.peaks (1.26, 0.85, 22.50 ppm; 2.95 A): 5 out of 17 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 99 100 100 99 2.4-3.2 3.1=83, 3226/2.1=58...(21) HB3 LEU 97 + QD1 LEU 64 OK 62 82 80 94 2.0-8.2 3207=23, 1.8/3200=21...(44) QB ALA 104 + QD2 LEU 97 OK 53 73 95 76 1.6-4.7 3226/2.1=20...(25) QG2 THR 99 + QD2 LEU 97 OK 48 100 65 74 1.7-6.4 9155/2.1=26...(14) HG12 ILE 101 + QD2 LEU 97 OK 35 68 60 85 2.0-7.7 ~10179=24, 2.1/3222=17...(25) QB ALA 104 - QD1 LEU 64 poor 8 53 40 39 3.7-7.7 10099/9027=8...(14) QG2 THR 102 - QD2 LEU 97 far 5 97 5 - 4.0-9.3 HG12 ILE 101 - QD1 LEU 64 far 0 49 0 - 5.0-9.0 QG2 THR 102 - QD1 LEU 64 far 0 76 0 - 6.6-10.6 HG2 LYS 61 - QD2 LEU 97 far 0 99 0 - 6.8-10.8 HG12 ILE 58 - QD1 LEU 64 far 0 45 0 - 7.0-9.6 QG2 THR 99 - QD1 LEU 64 far 0 82 0 - 7.2-9.9 HG12 ILE 58 - QD2 LEU 97 far 0 63 0 - 7.8-11.8 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 7.9-10.9 HB3 LEU 87 - QD1 LEU 64 far 0 53 0 - 8.8-13.8 HB3 LEU 87 - QD2 LEU 97 far 0 73 0 - 9.4-11.8 HG2 LYS 61 - QD1 LEU 64 far 0 79 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (1.68, 0.85, 22.50 ppm; 2.65 A): 2 out of 21 assignments used, quality = 1.00: * HG LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 97 + QD1 LEU 64 OK 43 82 65 81 1.7-8.6 3214=25, 2.1/3228=20...(28) HB3 LEU 95 - QD1 LEU 64 poor 19 63 30 - 2.6-6.6 HB2 LEU 95 - QD1 LEU 64 poor 16 65 25 - 2.4-7.2 HB3 LEU 95 - QD2 LEU 97 far 8 85 10 - 3.7-9.1 HD2 LYS 93 - QD2 LEU 97 far 5 99 5 - 4.1-9.4 HB2 MET 68 - QD1 LEU 64 far 0 57 0 - 4.5-7.3 HG LEU 26 - QD1 LEU 64 far 0 81 0 - 4.8-10.1 HB2 LEU 95 - QD2 LEU 97 far 0 87 0 - 5.1-8.3 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 6.0-9.1 HB ILE 58 - QD2 LEU 97 far 0 89 0 - 6.5-10.3 HB ILE 58 - QD1 LEU 64 far 0 67 0 - 6.6-9.5 HD2 LYS 93 - QD1 LEU 64 far 0 80 0 - 6.9-10.8 HB2 MET 68 - QD2 LEU 97 far 0 78 0 - 7.2-10.7 HB VAL 71 - QD1 LEU 64 far 0 65 0 - 7.5-9.8 HG2 ARG 89 - QD1 LEU 64 far 0 65 0 - 8.2-13.3 HG LEU 26 - QD2 LEU 97 far 0 100 0 - 8.7-14.3 HB2 ARG 145 - QD1 LEU 64 far 0 70 0 - 8.9-21.0 HG2 ARG 124 - QD1 LEU 64 far 0 59 0 - 9.0-14.1 HD2 LYS 86 - QD2 LEU 97 far 0 89 0 - 9.4-13.3 HD2 LYS 86 - QD1 LEU 64 far 0 67 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 3221 from cnoeabs.peaks (0.85, 0.85, 22.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + QD2 LEU 97 OK 100 100 - 100 QD1 LEU 64 + QD1 LEU 64 OK 73 73 - 100 Peak 3222 from cnoeabs.peaks (0.88, 0.85, 22.50 ppm; 2.50 A): 5 out of 17 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 101 + QD2 LEU 97 OK 61 100 70 88 1.5-6.5 10177/11006=30...(25) QD1 LEU 97 + QD1 LEU 64 OK 44 82 65 83 1.5-6.7 3228=33, 2.1/3214=16...(28) QG2 ILE 101 + QD2 LEU 97 OK 31 100 45 68 1.7-5.8 8319/11586=16, ~10179=10...(29) QD1 LEU 64 + QD2 LEU 97 OK 23 81 45 64 2.9-6.9 3215/2.1=9, 3208/3.1=9...(29) QG2 ILE 56 - QD1 LEU 64 far 11 70 15 - 1.7-6.4 QD1 ILE 101 - QD1 LEU 64 far 8 81 10 - 3.3-7.7 QG1 VAL 63 - QD1 LEU 64 far 0 49 0 - 4.4-7.0 QG2 ILE 101 - QD1 LEU 64 far 0 82 0 - 4.6-8.4 QG1 VAL 53 - QD1 LEU 64 far 0 51 0 - 5.5-10.1 QG1 VAL 63 - QD2 LEU 97 far 0 68 0 - 5.5-9.6 QG2 ILE 56 - QD2 LEU 97 far 0 92 0 - 5.8-9.5 HB3 LEU 42 - QD1 LEU 64 far 0 74 0 - 7.5-13.6 QG2 ILE 83 - QD1 LEU 64 far 0 51 0 - 7.8-11.4 QG2 ILE 136 - QD1 LEU 64 far 0 82 0 - 8.2-10.9 QG2 ILE 83 - QD2 LEU 97 far 0 71 0 - 9.6-13.0 QG2 ILE 136 - QD2 LEU 97 far 0 100 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (7.65, 0.88, 26.03 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.5-4.2 7160=71, 7157/3226=57...(28) H LYS 93 + QD1 LEU 97 OK 48 57 90 92 2.3-6.1 3.6/9116=46, 4.4/9130=29...(19) H LEU 66 - QD1 LEU 97 far 0 95 0 - 6.7-11.7 Violated in 3 structures by 0.01 A. Peak 3224 from cnoeabs.peaks (4.55, 0.88, 26.03 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.0-4.1 3.7=100 HA PRO 98 + QD1 LEU 97 OK 39 100 40 98 3.4-6.2 3.6/9117=42, 3.6/9115=41...(25) HA MET 59 - QD1 LEU 97 far 10 99 10 - 1.8-7.4 HA GLU 28 - QD1 LEU 97 far 0 100 0 - 7.7-15.4 Violated in 2 structures by 0.02 A. Peak 3225 from cnoeabs.peaks (1.60, 0.88, 26.03 ppm; 3.05 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=88, 1.8/3226=68...(28) HB3 LEU 64 + QD1 LEU 97 OK 64 97 70 94 2.1-7.8 9131/9117=19...(54) HG LEU 108 + QD1 LEU 97 OK 24 100 45 54 2.5-6.6 9026/9130=12...(17) HD2 LYS 24 - QD1 LEU 97 far 4 76 5 - 1.9-14.8 HD3 LYS 61 - QD1 LEU 97 far 0 96 0 - 7.4-12.0 HG3 ARG 109 - QD1 LEU 97 far 0 65 0 - 7.4-12.6 HD2 LYS 61 - QD1 LEU 97 far 0 96 0 - 7.9-11.6 HB2 LEU 87 - QD1 LEU 97 far 0 97 0 - 8.3-13.3 Violated in 6 structures by 0.02 A. Peak 3226 from cnoeabs.peaks (1.26, 0.88, 26.03 ppm; 3.04 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 99 100 100 99 2.0-3.2 3.2=86, 1.8/3225=37...(26) QB ALA 104 + QD1 LEU 97 OK 60 73 90 92 1.5-5.2 9222/9220=28...(30) HG12 ILE 101 - QD1 LEU 97 poor 18 68 30 86 3.6-9.0 ~10179=26, ~10178=15...(27) QG2 THR 99 - QD1 LEU 97 far 10 100 10 - 3.4-7.4 QG2 THR 102 - QD1 LEU 97 far 0 97 0 - 4.7-10.0 HG12 ILE 58 - QD1 LEU 97 far 0 63 0 - 6.3-13.0 HB3 LEU 87 - QD1 LEU 97 far 0 73 0 - 7.9-12.4 HG2 LYS 61 - QD1 LEU 97 far 0 99 0 - 7.9-12.0 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 7.9-12.1 Violated in 1 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (1.68, 0.88, 26.03 ppm; 2.73 A): 3 out of 10 assignments used, quality = 1.00: * HG LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 + QD1 LEU 97 OK 32 87 50 73 2.7-7.6 3.9/9103=12...(30) HB3 LEU 95 + QD1 LEU 97 OK 29 85 45 76 1.4-7.9 3.9/9103=12...(30) HD2 LYS 93 - QD1 LEU 97 far 10 99 10 - 3.9-9.1 HB ILE 58 - QD1 LEU 97 far 0 89 0 - 4.6-11.6 HB2 MET 68 - QD1 LEU 97 far 0 78 0 - 4.7-10.1 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 5.3-9.4 HG LEU 26 - QD1 LEU 97 far 0 100 0 - 6.2-13.1 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 8.2-12.2 HD2 LYS 86 - QD1 LEU 97 far 0 89 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (0.85, 0.88, 26.03 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 64 + QD1 LEU 97 OK 49 95 65 79 1.5-6.7 3222=17, 3214/2.1=16...(28) QG2 ILE 56 - QD1 LEU 97 far 0 85 0 - 5.4-9.5 QG2 ILE 83 - QD1 LEU 97 far 0 98 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (0.88, 0.88, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 97 + QD1 LEU 97 OK 100 100 - 100 Peak 3230 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 1.9-3.1 3231=96, 3233/1.8=70...(26) HA PRO 98 + HD2 PRO 98 OK 99 100 100 100 3.6-4.1 3.6=96, 4.8/3231=31...(14) HA MET 59 + HD2 PRO 98 OK 58 99 80 73 2.5-6.0 10411/9145=23...(14) HA GLU 28 - HD2 PRO 98 far 0 100 0 - 7.4-17.3 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (3.42, 4.55, 52.55 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HA LEU 97 OK 100 100 100 100 1.9-3.1 3.8=88, 1.8/3233=72...(28) HB3 TYR 112 - HA LEU 97 far 0 93 0 - 8.1-16.5 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (4.55, 3.90, 50.25 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 1.9-3.2 3233=92, 3231/1.8=70...(27) HA PRO 98 + HD3 PRO 98 OK 99 100 100 99 3.6-4.1 3.6=94, 4.8/3233=30...(14) HA MET 59 + HD3 PRO 98 OK 59 99 90 66 1.4-5.0 9172/9173=19...(13) HA GLU 28 - HD3 PRO 98 far 0 100 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (3.90, 4.55, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HA LEU 97 OK 100 100 100 100 1.9-3.2 3.8=90, 1.8/3231=74...(29) HA TYR 112 - HA LEU 97 far 0 93 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 1.9-3.1 3231=95, 3233/1.8=70...(26) * HA PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.6-4.1 3.6=96, 4.8/3231=31...(14) HA MET 59 + HD2 PRO 98 OK 54 95 80 72 2.5-6.0 10411/9145=21...(14) HA GLU 28 - HD2 PRO 98 far 0 100 0 - 7.4-17.3 HA HIS 14 - HD2 PRO 98 far 0 57 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (2.35, 3.42, 50.25 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 MET 11 - HD2 PRO 98 far 3 63 5 - 5.5-16.4 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (1.95, 3.42, 50.25 ppm; 3.79 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 PRO 12 - HD2 PRO 98 poor 19 63 30 - 2.6-14.6 HB2 GLN 62 - HD2 PRO 98 poor 18 71 25 - 1.7-9.1 HB3 MET 11 - HD2 PRO 98 far 5 97 5 - 4.1-15.3 HG2 PRO 12 - HD2 PRO 98 lone 2 71 30 7 3.7-13.2 8326/8313=1, 3244/1.8=1 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 6.1-9.8 HB2 ARG 89 - HD2 PRO 98 far 0 87 0 - 8.4-13.6 HB ILE 56 - HD2 PRO 98 far 0 100 0 - 9.9-12.2 Violated in 12 structures by 0.05 A. Peak 3237 from cnoeabs.peaks (2.04, 3.42, 50.25 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD2 PRO 98 poor 12 76 45 36 1.7-9.1 3245/1.8=7, ~3244=6...(14) HB3 LYS 61 - HD2 PRO 98 far 0 63 0 - 6.8-11.1 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (2.06, 3.42, 50.25 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD2 PRO 98 poor 18 97 45 42 1.7-9.1 3246/1.8=9, 8327/9145=8...(16) HB3 LYS 61 - HD2 PRO 98 far 0 90 0 - 6.8-11.1 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (3.42, 3.42, 50.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 3240 from cnoeabs.peaks (3.90, 3.42, 50.25 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (4.55, 3.90, 50.25 ppm; 3.53 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 1.9-3.2 3233=91, 3231/1.8=70...(27) * HA PRO 98 + HD3 PRO 98 OK 99 100 100 99 3.6-4.1 3.6=94, 4.8/3233=30...(14) HA MET 59 + HD3 PRO 98 OK 56 95 90 66 1.4-5.0 9172/9173=19...(13) HA HIS 14 - HD3 PRO 98 far 0 57 0 - 8.5-14.2 HA GLU 28 - HD3 PRO 98 far 0 100 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (2.35, 3.90, 50.25 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 MET 11 - HD3 PRO 98 far 0 63 0 - 6.5-17.3 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.95, 3.90, 50.25 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 GLN 62 - HD3 PRO 98 poor 18 71 50 51 1.7-8.2 1.8/3246=10, ~3238=6...(20) HB3 MET 11 - HD3 PRO 98 far 5 97 5 - 5.5-15.8 HG3 PRO 12 - HD3 PRO 98 lone 2 63 40 8 3.4-14.1 ~3236=2, 2534/9146=2 HG2 PRO 12 - HD3 PRO 98 lone 1 71 30 5 3.7-13.0 3236/1.8=2 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.0-9.6 HB ILE 56 - HD3 PRO 98 far 0 100 0 - 9.0-12.5 HB2 ARG 89 - HD3 PRO 98 far 0 87 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3245 from cnoeabs.peaks (2.04, 3.90, 50.25 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 poor 14 76 50 38 1.4-7.8 1.8/3244=9, 3237/1.8=6...(15) HB3 LYS 61 - HD3 PRO 98 far 0 63 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (2.06, 3.90, 50.25 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 poor 19 97 50 39 1.4-7.8 1.8/3244=9, 3238/1.8=7...(16) HB3 LYS 61 - HD3 PRO 98 far 0 90 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (3.42, 3.90, 50.25 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (3.90, 3.90, 50.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 Peak 3250 from cnoeabs.peaks (4.55, 4.55, 62.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 3251 from cnoeabs.peaks (2.35, 4.55, 62.62 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 MET 11 - HA PRO 98 far 9 63 15 - 2.9-18.6 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (1.95, 4.55, 62.62 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 - HA PRO 98 far 7 71 10 - 3.0-15.0 HG3 PRO 12 - HA PRO 98 far 6 63 10 - 2.6-16.2 HB3 MET 11 - HA PRO 98 far 5 97 5 - 4.4-17.6 HB2 GLN 62 - HA PRO 98 far 4 71 5 - 4.1-9.4 HB2 LYS 61 - HA PRO 98 far 0 99 0 - 6.3-11.6 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (2.04, 4.55, 62.62 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 poor 19 76 25 - 4.3-8.8 HB3 LYS 61 - HA PRO 98 far 0 63 0 - 7.6-10.7 HB2 GLU 90 - HA PRO 98 far 0 85 0 - 7.7-15.1 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (2.06, 4.55, 62.62 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 99 100 100 99 3.9-4.0 3.8=97, 2.3/3242=28...(18) HG2 PRO 98 + HA PRO 98 OK 95 96 100 100 3.9-4.0 3.8=97, 2.3/3242=28...(18) HB3 GLN 62 - HA PRO 98 poor 8 97 25 31 4.3-8.8 3246/3.6=6, 3238/3.6=5...(10) HB3 LYS 61 - HA PRO 98 far 0 90 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (3.42, 4.55, 62.62 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (3.90, 4.55, 62.62 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3257 from cnoeabs.peaks (8.31, 4.55, 62.62 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: * H THR 99 + HA PRO 98 OK 99 100 100 99 2.2-3.6 7162=90, 3265/2.3=41...(14) H LEU 64 - HA PRO 98 far 0 76 0 - 8.2-10.9 H THR 18 - HA PRO 98 far 0 97 0 - 8.6-19.0 Violated in 5 structures by 0.09 A. Peak 3258 from cnoeabs.peaks (4.55, 2.35, 32.00 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA MET 59 - HB2 PRO 98 far 5 95 5 - 3.3-8.6 HA LEU 97 - HB2 PRO 98 far 0 100 0 - 5.0-6.1 HA GLU 28 - HB2 PRO 98 far 0 100 0 - 9.4-20.7 HA HIS 14 - HB2 PRO 98 far 0 57 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 3259 from cnoeabs.peaks (2.35, 2.35, 32.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 3260 from cnoeabs.peaks (1.95, 2.35, 32.00 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB2 PRO 98 far 3 63 5 - 3.2-17.6 HB2 GLN 62 - HB2 PRO 98 far 0 71 0 - 4.2-10.2 HG2 PRO 12 - HB2 PRO 98 far 0 71 0 - 4.4-16.4 HB3 MET 11 - HB2 PRO 98 far 0 97 0 - 6.4-18.8 HB2 LYS 61 - HB2 PRO 98 far 0 99 0 - 7.0-9.5 HB2 ARG 89 - HB2 PRO 98 far 0 87 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (2.04, 2.35, 32.00 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-2.7 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 76 0 - 4.9-10.4 HB3 LYS 61 - HB2 PRO 98 far 0 63 0 - 6.8-10.2 HB2 GLU 90 - HB2 PRO 98 far 0 85 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (2.06, 2.35, 32.00 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 97 0 - 4.9-10.4 HB3 LYS 61 - HB2 PRO 98 far 0 90 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (3.42, 2.35, 32.00 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 11 structures by 0.06 A. Peak 3264 from cnoeabs.peaks (3.90, 2.35, 32.00 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 8 structures by 0.02 A. Peak 3265 from cnoeabs.peaks (8.31, 2.35, 32.00 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H THR 99 + HB2 PRO 98 OK 100 100 100 100 1.6-4.4 7163=94, 3257/2.3=85...(15) H LEU 64 - HB2 PRO 98 far 0 76 0 - 6.7-10.5 H THR 18 - HB2 PRO 98 far 0 97 0 - 9.8-18.7 Violated in 11 structures by 0.17 A. Peak 3266 from cnoeabs.peaks (4.55, 1.95, 32.00 ppm; 3.08 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA MET 59 - HB3 PRO 98 poor 19 95 20 - 2.3-8.5 HA PRO 98 - HB3 MET 11 far 4 88 5 - 4.4-17.6 HA LEU 97 - HB3 MET 11 far 4 86 5 - 3.3-16.8 HA MET 59 - HB3 MET 11 far 0 78 0 - 4.7-16.2 HA LEU 97 - HB3 PRO 98 far 0 100 0 - 4.8-5.5 HA HIS 14 - HB3 MET 11 far 0 44 0 - 5.3-12.2 HA GLU 28 - HB3 MET 11 far 0 88 0 - 6.8-26.1 HA GLU 28 - HB2 LYS 34 far 0 81 0 - 7.7-16.0 HA GLU 28 - HB3 PRO 98 far 0 100 0 - 7.9-20.1 HA HIS 14 - HB3 PRO 98 far 0 57 0 - 9.1-16.9 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (2.35, 1.95, 32.00 ppm; 2.51 A): 4 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 47 + HB3 PRO 52 OK 47 74 75 84 2.6-4.6 ~10674=13, ~10472=13...(29) HB3 GLN 47 + HB3 PRO 52 OK 44 74 70 85 2.4-4.8 ~10674=13, ~10472=13...(30) HG3 MET 11 + HB3 MET 11 OK 43 49 100 89 2.2-3.0 3.0=59, 3.3/29=16...(15) HE2 LYS 123 - HB2 LYS 34 far 8 80 10 - 3.7-22.0 HG3 MET 11 - HB3 PRO 98 far 0 63 0 - 4.5-18.7 HB2 PRO 98 - HB3 MET 11 far 0 88 0 - 6.4-18.8 Violated in 0 structures by 0.00 A. Peak 3268 from cnoeabs.peaks (1.95, 1.95, 32.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 81 81 - 100 HB2 LYS 34 + HB2 LYS 34 OK 73 73 - 100 HB3 PRO 52 + HB3 PRO 52 OK 70 70 - 100 Peak 3269 from cnoeabs.peaks (2.04, 1.95, 32.00 ppm; 4.11 A): 6 out of 15 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 76 76 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 70 70 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 58 73 80 98 3.8-5.8 2.8/6176=66, ~6178=30...(28) HB2 LEU 26 + HB2 LYS 34 OK 20 46 50 87 2.5-16.0 3.2/10584=18, 1.8/498=18...(33) HB3 GLN 62 - HB3 PRO 98 poor 14 76 35 54 3.3-8.9 4.0/6577=15, 3245/3.0=7...(19) HG3 PRO 98 - HB3 MET 11 far 8 80 10 - 4.9-17.8 HB3 GLN 62 - HB3 MET 11 far 3 60 5 - 3.8-14.0 HB3 LYS 61 - HB3 PRO 98 far 0 63 0 - 5.7-9.0 HB2 PRO 33 - HB2 LYS 34 far 0 79 0 - 5.8-7.6 HG2 PRO 98 - HB3 MET 11 far 0 88 0 - 5.9-16.8 HB3 LYS 61 - HB3 MET 11 far 0 49 0 - 6.0-11.7 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 8.7-12.0 HB2 GLU 90 - HB3 PRO 98 far 0 85 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3270 from cnoeabs.peaks (2.06, 1.95, 32.00 ppm; 3.41 A): 6 out of 15 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 52 81 70 91 3.8-5.8 2.8/6176=48, ~6178=19...(25) HB3 LYS 34 + HB2 LYS 34 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 LEU 26 + HB2 LYS 34 OK 23 69 45 74 2.5-16.0 1.8/498=13, 3.2/10584=12...(32) HB3 GLN 62 - HB3 PRO 98 poor 10 97 25 39 3.3-8.9 4.0/6577=10, 3246/3.0=6...(16) HB3 GLN 62 - HB3 MET 11 far 4 81 5 - 3.8-14.0 HG3 PRO 98 - HB3 MET 11 far 0 88 0 - 4.9-17.8 HB3 LYS 61 - HB3 PRO 98 far 0 90 0 - 5.7-9.0 HB2 PRO 33 - HB2 LYS 34 far 0 64 0 - 5.8-7.6 HG2 PRO 98 - HB3 MET 11 far 0 80 0 - 5.9-16.8 HB3 LYS 61 - HB3 MET 11 far 0 74 0 - 6.0-11.7 HD2 ARG 49 - HB3 PRO 52 far 0 71 0 - 8.7-12.0 HG2 GLU 122 - HB2 LYS 34 far 0 60 0 - 9.3-26.6 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (3.42, 1.95, 32.00 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 98 - HB3 MET 11 far 4 88 5 - 4.1-15.3 HA LEU 42 - HB2 LYS 34 far 0 56 0 - 8.3-15.6 HA LEU 42 - HB3 PRO 52 far 0 56 0 - 9.5-11.6 HB2 TYR 117 - HB3 PRO 52 far 0 50 0 - 9.5-12.5 HB3 TYR 112 - HB2 LYS 34 far 0 70 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (3.90, 1.95, 32.00 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 98 - HB3 MET 11 far 0 88 0 - 5.5-15.8 HA MET 46 - HB3 PRO 52 far 0 80 0 - 6.4-8.9 HA LYS 36 - HB2 LYS 34 far 0 44 0 - 6.9-8.9 HA TYR 112 - HB2 LYS 34 far 0 70 0 - 8.7-18.2 Violated in 9 structures by 0.05 A. Peak 3273 from cnoeabs.peaks (8.31, 1.95, 32.00 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: * H THR 99 + HB3 PRO 98 OK 100 100 100 100 3.1-4.7 4.2=92, 3257/2.3=89...(11) H THR 99 - HB3 MET 11 far 0 88 0 - 5.7-18.6 H VAL 71 - HB2 LYS 34 far 0 67 0 - 6.2-17.5 H THR 18 - HB3 MET 11 far 0 81 0 - 6.6-17.2 H LEU 64 - HB3 PRO 98 far 0 76 0 - 7.5-9.9 H THR 18 - HB3 PRO 98 far 0 97 0 - 8.6-17.0 H LEU 64 - HB3 MET 11 far 0 60 0 - 8.8-15.8 Violated in 12 structures by 0.26 A. Peak 3274 from cnoeabs.peaks (4.55, 2.04, 27.30 ppm; 3.72 A): 6 out of 10 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=90, 3254/1.8=35...(18) HA LEU 97 + HG2 PRO 98 OK 95 100 95 100 4.1-5.2 3231/2.3=68, 3233/2.3=67...(37) HA LEU 97 + HG3 PRO 98 OK 85 86 100 100 4.2-5.2 3231/2.3=68, 3233/2.3=67...(36) HA PRO 98 + HG3 PRO 98 OK 85 87 100 98 3.9-4.0 3.8=90, 3254/1.8=33...(17) HA MET 59 + HG2 PRO 98 OK 56 95 90 65 2.8-6.6 3232/2.3=17, 3230/2.3=16...(12) HA MET 59 + HG3 PRO 98 OK 37 78 75 63 1.6-6.3 3232/2.3=17, 3230/2.3=16...(13) HA HIS 14 - HG3 PRO 98 far 0 44 0 - 7.7-15.9 HA HIS 14 - HG2 PRO 98 far 0 57 0 - 8.5-15.2 HA GLU 28 - HG3 PRO 98 far 0 87 0 - 9.2-19.2 HA GLU 28 - HG2 PRO 98 far 0 100 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (2.35, 2.04, 27.30 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 48 0 - 6.2-19.3 HG3 MET 11 - HG2 PRO 98 far 0 63 0 - 6.4-18.4 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.95, 2.04, 27.30 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HG3 PRO 98 poor 17 55 30 - 2.4-9.3 HG3 PRO 12 - HG3 PRO 98 poor 14 48 30 - 1.5-16.3 HB2 GLN 62 - HG2 PRO 98 poor 14 71 30 65 3.8-10.3 3244/2.3=10, ~3246=6...(29) HG3 PRO 12 - HG2 PRO 98 poor 13 63 20 - 3.1-15.8 HG2 PRO 12 - HG3 PRO 98 poor 11 55 20 - 2.5-15.2 HB3 MET 11 - HG3 PRO 98 far 8 80 10 - 4.9-17.8 HG2 PRO 12 - HG2 PRO 98 far 7 71 10 - 4.2-14.6 HB2 LYS 61 - HG3 PRO 98 far 4 85 5 - 5.4-9.0 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 5.8-9.7 HB3 MET 11 - HG2 PRO 98 far 0 97 0 - 5.9-16.8 Violated in 0 structures by 0.00 A. Peak 3277 from cnoeabs.peaks (2.04, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 79 79 - 100 Peak 3278 from cnoeabs.peaks (2.06, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG2 PRO 98 OK 96 96 - 100 HG3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 Reference assignment not found: HG3 PRO 98 - HG2 PRO 98 Peak 3279 from cnoeabs.peaks (3.42, 2.04, 27.30 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (3.90, 2.04, 27.30 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (4.55, 2.06, 27.30 ppm; 3.76 A): 6 out of 10 assignments used, quality = 1.00: HA LEU 97 + HG3 PRO 98 OK 100 100 100 100 4.2-5.2 3231/2.3=69, 3233/2.3=69...(36) * HA PRO 98 + HG3 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=93, 3254/1.8=34...(17) HA PRO 98 + HG2 PRO 98 OK 86 87 100 99 3.9-4.0 3.8=93, 3254/1.8=36...(18) HA LEU 97 + HG2 PRO 98 OK 85 86 100 100 4.1-5.2 3231/2.3=69, 3233/2.3=69...(36) HA MET 59 + HG3 PRO 98 OK 48 95 80 64 1.6-6.3 3232/2.3=18, 3230/2.3=16...(14) HA MET 59 + HG2 PRO 98 OK 43 78 90 62 2.8-6.6 3232/2.3=18, 3230/2.3=16...(11) HA HIS 14 - HG3 PRO 98 far 0 57 0 - 7.7-15.9 HA HIS 14 - HG2 PRO 98 far 0 44 0 - 8.5-15.2 HA GLU 28 - HG3 PRO 98 far 0 100 0 - 9.2-19.2 HA GLU 28 - HG2 PRO 98 far 0 87 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (2.35, 2.06, 27.30 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 63 0 - 6.2-19.3 HG3 MET 11 - HG2 PRO 98 far 0 48 0 - 6.4-18.4 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (1.95, 2.06, 27.30 ppm; 3.12 A): 2 out of 12 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HG2 PRO 98 poor 11 55 20 - 3.8-10.3 HB2 GLN 62 - HG3 PRO 98 far 11 71 15 - 2.4-9.3 HG2 PRO 12 - HG3 PRO 98 far 11 71 15 - 2.5-15.2 HG3 PRO 12 - HG2 PRO 98 poor 10 48 20 - 3.1-15.8 HG3 PRO 12 - HG3 PRO 98 far 9 63 15 - 1.5-16.3 HG2 PRO 12 - HG2 PRO 98 far 6 55 10 - 4.2-14.6 HB3 MET 11 - HG3 PRO 98 far 0 97 0 - 4.9-17.8 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 5.4-9.0 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 5.8-9.7 HB3 MET 11 - HG2 PRO 98 far 0 80 0 - 5.9-16.8 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (2.04, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 98 + HG3 PRO 98 OK 96 96 - 100 HG2 PRO 98 + HG2 PRO 98 OK 87 87 - 100 Reference assignment not found: HG2 PRO 98 - HG3 PRO 98 Peak 3286 from cnoeabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 79 79 - 100 Peak 3287 from cnoeabs.peaks (3.42, 2.06, 27.30 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (3.90, 2.06, 27.30 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (8.31, 4.10, 62.91 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H THR 99 + HA THR 99 OK 100 100 100 100 2.3-2.9 3.0=100 H LEU 64 - HA THR 99 far 0 76 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3291 from cnoeabs.peaks (4.10, 4.10, 62.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 HA PRO 52 + HA PRO 52 OK 95 95 - 100 Peak 3292 from cnoeabs.peaks (4.27, 4.10, 62.91 ppm; 2.74 A): 2 out of 7 assignments used, quality = 1.00: * HB THR 99 + HA THR 99 OK 100 100 100 100 2.3-2.8 3296=100, 2.1/3301=63...(15) HB THR 92 + HA THR 99 OK 32 78 75 55 3.0-7.1 2.1/10163=26, ~10162=12...(9) HA ARG 89 - HA THR 99 lone 4 63 35 20 2.4-7.6 8947/10163=10...(4) HA2 GLY 50 - HA PRO 52 far 0 96 0 - 6.2-7.4 HA ARG 49 - HA PRO 52 far 0 94 0 - 7.2-8.3 HA ARG 140 - HA PRO 52 far 0 90 0 - 9.4-19.6 HA LEU 95 - HA THR 99 far 0 99 0 - 9.6-12.9 Violated in 1 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (1.26, 4.10, 62.91 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.0-3.2 3301=100, 2.1/3296=68...(17) QB ALA 104 + HA THR 99 OK 42 78 90 60 1.7-6.4 10099/10163=21...(14) HG12 ILE 101 - HA THR 99 poor 19 63 30 - 3.7-7.9 HB3 LEU 97 - HA THR 99 far 0 100 0 - 4.7-7.3 QG2 THR 102 - HA THR 99 far 0 98 0 - 6.6-9.2 HB3 LEU 87 - HA THR 99 far 0 68 0 - 8.7-13.7 HG2 LYS 61 - HA THR 99 far 0 99 0 - 9.6-14.7 Violated in 6 structures by 0.03 A. Peak 3294 from cnoeabs.peaks (7.73, 4.10, 62.91 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H SER 100 + HA THR 99 OK 100 100 100 100 2.9-3.6 3.6=100 H GLU 90 - HA THR 99 far 3 63 5 - 4.3-10.0 H GLN 62 - HA THR 99 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3295 from cnoeabs.peaks (8.31, 4.27, 68.69 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HB THR 99 OK 100 100 100 100 2.1-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 3296 from cnoeabs.peaks (4.10, 4.27, 68.69 ppm; 2.69 A): 1 out of 2 assignments used, quality = 0.98: * HA THR 99 + HB THR 99 OK 98 100 100 98 2.3-2.8 3292=81, 3301/2.1=61...(15) HA GLU 90 - HB THR 99 far 3 68 5 - 2.2-9.6 Violated in 8 structures by 0.03 A. Peak 3297 from cnoeabs.peaks (4.27, 4.27, 68.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 3298 from cnoeabs.peaks (1.26, 4.27, 68.69 ppm; 2.65 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 99 poor 20 78 25 - 3.1-8.0 HB3 LEU 97 - HB THR 99 far 5 100 5 - 3.3-8.6 HG12 ILE 101 - HB THR 99 far 0 63 0 - 5.9-9.6 HB3 LEU 87 - HB THR 99 far 0 68 0 - 7.3-14.9 QG2 THR 102 - HB THR 99 far 0 98 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (8.31, 1.26, 21.65 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.99: * H THR 99 + QG2 THR 99 OK 99 100 100 99 2.1-3.8 3.0/3301=65, 4.0=56...(13) H LEU 64 - QG2 THR 99 far 0 76 0 - 9.3-12.7 H THR 18 - QG2 THR 99 far 0 97 0 - 10.0-18.4 Violated in 2 structures by 0.03 A. Peak 3301 from cnoeabs.peaks (4.10, 1.26, 21.65 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 99 + QG2 THR 99 OK 99 100 100 99 3.0-3.2 3293=82, 3296/2.1=60...(17) HA GLU 90 - QG2 THR 99 far 3 68 5 - 2.7-9.2 Violated in 20 structures by 0.37 A. Peak 3302 from cnoeabs.peaks (4.27, 1.26, 21.65 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 89 - QG2 THR 99 far 3 63 5 - 3.7-9.2 HB THR 92 - QG2 THR 99 far 0 78 0 - 4.6-7.5 HA LEU 95 - QG2 THR 99 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (1.26, 1.26, 21.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 3305 from cnoeabs.peaks (7.73, 4.30, 57.98 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * H SER 100 + HA SER 100 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 90 - HA SER 100 far 0 63 0 - 8.1-14.4 H GLN 62 - HA SER 100 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (4.30, 4.30, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 100 + HA SER 100 OK 100 100 - 100 Peak 3307 from cnoeabs.peaks (3.83, 4.30, 57.98 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + HA SER 100 OK 100 100 100 100 2.2-3.0 3311=100, 1.8/3308=74...(14) HA ALA 104 - HA SER 100 far 0 98 0 - 6.4-9.9 Violated in 7 structures by 0.02 A. Peak 3308 from cnoeabs.peaks (4.01, 4.30, 57.98 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 100 + HA SER 100 OK 99 100 100 99 2.2-3.0 3.0=82, 1.8/3307=71...(10) HB2 SER 103 - HA SER 100 far 0 100 0 - 7.3-12.1 HB THR 107 - HA SER 100 far 0 100 0 - 9.0-12.3 Violated in 8 structures by 0.07 A. Peak 3309 from cnoeabs.peaks (7.43, 4.30, 57.98 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HA SER 100 OK 100 100 100 100 2.7-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (7.73, 3.83, 62.85 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.6 4.1=100 H GLN 62 - HB2 SER 100 far 0 100 0 - 7.0-12.7 H GLU 90 - HB2 SER 100 far 0 63 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (4.30, 3.83, 62.85 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.0 3307=100, 3308/1.8=71...(13) HA PRO 12 - HB2 SER 100 far 0 78 0 - 7.4-22.8 HA ARG 89 - HB2 SER 100 far 0 98 0 - 8.0-12.2 Violated in 10 structures by 0.07 A. Peak 3312 from cnoeabs.peaks (3.83, 3.83, 62.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 100 + HB2 SER 100 OK 100 100 - 100 Peak 3313 from cnoeabs.peaks (4.01, 3.83, 62.85 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 100 + HB2 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB2 SER 100 far 0 100 0 - 9.6-13.5 HB2 SER 103 - HB2 SER 100 far 0 100 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (7.43, 3.83, 62.85 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HB2 SER 100 OK 100 100 100 100 2.7-4.7 4.5=100 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.73, 4.01, 62.85 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * H SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-3.9 7180=86, 2.9/3308=80...(11) H GLN 62 + HA VAL 63 OK 70 78 100 89 4.6-5.2 8294/8281=54...(14) H GLN 62 - HB3 SER 100 far 0 100 0 - 6.6-13.2 H SER 100 - HB2 SER 103 far 0 76 0 - 8.0-12.6 H GLN 62 - HB2 SER 103 far 0 76 0 - 8.6-15.8 H GLU 90 - HB3 SER 100 far 0 63 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (4.30, 4.01, 62.85 ppm; 3.07 A): 1 out of 11 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 12 - HA VAL 63 far 3 54 5 - 4.5-14.2 HA ILE 56 - HA VAL 63 far 0 76 0 - 5.9-7.2 HA ARG 140 - HB2 SER 103 far 0 45 0 - 6.7-17.6 HA PRO 12 - HB3 SER 100 far 0 78 0 - 6.8-24.2 HA THR 18 - HA VAL 63 far 0 70 0 - 6.9-15.7 HA SER 100 - HB2 SER 103 far 0 76 0 - 7.3-12.1 HA ARG 140 - HB3 SER 138 far 0 48 0 - 7.5-8.0 HA ARG 89 - HB2 SER 103 far 0 72 0 - 7.7-12.5 HA ARG 140 - HB2 SER 138 far 0 48 0 - 7.8-8.4 HA ARG 89 - HB3 SER 100 far 0 98 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (3.83, 4.01, 62.85 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HB2 SER 100 + HB3 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 104 - HB2 SER 103 far 0 72 0 - 4.5-5.4 HA ALA 104 - HB3 SER 100 far 0 98 0 - 7.6-10.0 HA ALA 104 - HA VAL 63 far 0 74 0 - 7.6-12.0 HA GLN 133 - HB3 SER 138 far 0 80 0 - 7.9-9.3 HA GLN 133 - HB2 SER 138 far 0 80 0 - 7.9-10.2 HA THR 110 - HB3 SER 138 far 0 64 0 - 8.4-12.1 HA LEU 66 - HA VAL 63 far 0 76 0 - 8.7-9.8 HA THR 110 - HB2 SER 103 far 0 60 0 - 9.1-11.5 HA THR 110 - HB2 SER 138 far 0 64 0 - 9.2-13.3 HB2 SER 100 - HB2 SER 103 far 0 76 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (4.01, 4.01, 62.85 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 SER 100 + HB3 SER 100 OK 100 100 - 100 HB2 SER 103 + HB2 SER 103 OK 76 76 - 100 HB3 SER 138 + HB3 SER 138 OK 70 70 - 100 HB2 SER 138 + HB2 SER 138 OK 70 70 - 100 HA VAL 63 + HA VAL 63 OK 68 68 - 100 Peak 3320 from cnoeabs.peaks (7.43, 4.21, 60.96 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HA ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (4.21, 4.21, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + HA ILE 101 OK 100 100 - 100 HA PHE 45 + HA PHE 45 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 65 65 - 100 Peak 3322 from cnoeabs.peaks (1.90, 4.21, 60.96 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 48 + HA PHE 45 OK 60 65 100 92 2.8-4.3 3035=36, 3.8/6431=33...(13) HB2 MET 59 - HA ILE 101 far 4 87 5 - 4.6-10.1 HG3 PRO 12 - HA ILE 101 far 0 78 0 - 5.6-20.0 HG2 PRO 12 - HA ILE 101 far 0 71 0 - 5.7-18.7 HB2 PRO 118 - HA PHE 45 far 0 80 0 - 7.2-13.5 HB2 GLN 62 - HA ILE 101 far 0 71 0 - 7.3-14.2 HB3 LYS 48 - HA PHE 43 far 0 45 0 - 7.6-10.1 HB3 ARG 89 - HA ILE 101 far 0 100 0 - 8.6-13.5 HB3 GLN 111 - HA PHE 43 far 0 76 0 - 8.8-12.3 HB3 LYS 93 - HA ILE 101 far 0 97 0 - 9.3-16.1 HB2 PRO 118 - HA PHE 43 far 0 56 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (0.88, 4.21, 60.96 ppm; 3.07 A): 4 out of 14 assignments used, quality = 1.00: * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.1-3.1 3.2=88, 3.1/3361=44...(43) QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-4.1 3361=87, 2.1/3324=57...(38) HB3 LEU 42 + HA PHE 43 OK 45 66 85 79 3.6-5.5 6327/2.8=31, ~6326=20...(16) QG1 VAL 53 + HA PHE 43 OK 26 51 70 72 2.2-5.3 10631/3.1=24, ~10633=18...(15) QD1 LEU 97 - HA ILE 101 far 15 100 15 - 4.3-10.5 QG1 VAL 53 - HA PHE 45 far 0 73 0 - 6.8-10.2 HB3 LEU 42 - HA PHE 45 far 0 91 0 - 7.1-8.2 QD1 LEU 64 - HA ILE 101 far 0 76 0 - 7.6-11.9 QG2 ILE 56 - HA PHE 43 far 0 62 0 - 7.8-11.0 QD1 LEU 64 - HA PHE 43 far 0 51 0 - 9.2-13.0 QG2 ILE 136 - HA PHE 43 far 0 77 0 - 9.4-14.6 QG1 VAL 63 - HA PHE 43 far 0 49 0 - 9.6-14.4 QG1 VAL 63 - HA ILE 101 far 0 73 0 - 9.9-14.6 QG2 ILE 56 - HA ILE 101 far 0 89 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (1.23, 4.21, 60.96 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + HA ILE 101 OK 100 100 100 100 2.0-3.9 3345=77, 1.8/3353=69...(29) HB3 LEU 97 - HA ILE 101 far 3 68 5 - 4.6-10.4 QG2 THR 107 - HA ILE 101 far 0 97 0 - 5.9-9.2 QG2 THR 99 - HA ILE 101 far 0 63 0 - 6.0-7.2 HD3 LYS 123 - HA PHE 45 far 0 93 0 - 8.2-14.3 HG3 LYS 61 - HA ILE 101 far 0 63 0 - 8.3-12.7 Violated in 10 structures by 0.15 A. Peak 3325 from cnoeabs.peaks (1.49, 4.21, 60.96 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-4.2 3353=100, 1.8/3324=79...(28) HB2 GLU 122 - HA PHE 45 far 0 82 0 - 7.9-10.4 HD3 LYS 114 - HA PHE 43 far 0 76 0 - 8.3-12.8 HB2 LYS 123 - HA PHE 43 far 0 45 0 - 9.6-14.1 HB2 LYS 123 - HA PHE 45 far 0 65 0 - 9.6-15.5 HG3 PRO 57 - HA ILE 101 far 0 63 0 - 9.9-14.9 Violated in 8 structures by 0.12 A. Peak 3326 from cnoeabs.peaks (0.89, 4.21, 60.96 ppm; 3.07 A): 4 out of 15 assignments used, quality = 1.00: * QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-4.1 3361=87, 2.1/3324=57...(38) QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.1-3.1 3.2=88, 3.1/3361=44...(43) HB3 LEU 42 + HA PHE 43 OK 41 62 85 79 3.6-5.5 6327/2.8=29, ~6326=20...(16) QG1 VAL 53 + HA PHE 43 OK 30 56 70 77 2.2-5.3 10631/3.1=27, ~10633=18...(16) QD1 LEU 97 - HA ILE 101 far 15 100 15 - 4.3-10.5 QG1 VAL 53 - HA PHE 45 far 0 80 0 - 6.8-10.2 HB3 LEU 42 - HA PHE 45 far 0 86 0 - 7.1-8.2 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 7.6-11.9 QG2 ILE 56 - HA PHE 43 far 0 56 0 - 7.8-11.0 QD1 LEU 64 - HA PHE 43 far 0 45 0 - 9.2-13.0 QG2 ILE 136 - HA PHE 43 far 0 76 0 - 9.4-14.6 QG1 VAL 63 - HA PHE 43 far 0 55 0 - 9.6-14.4 QG1 VAL 63 - HA ILE 101 far 0 81 0 - 9.9-14.6 QD2 LEU 29 - HA PHE 43 far 0 39 0 - 9.9-14.4 QG2 ILE 56 - HA ILE 101 far 0 83 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (8.24, 4.21, 60.96 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H THR 102 + HA ILE 101 OK 100 100 100 100 2.1-2.9 3.6=100 H LEU 39 - HA PHE 43 far 0 43 0 - 6.2-9.4 H ALA 105 - HA ILE 101 far 0 97 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (7.43, 1.90, 37.21 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-3.7 7188=100, 3336/2.1=60...(28) Violated in 7 structures by 0.04 A. Peak 3329 from cnoeabs.peaks (4.21, 1.90, 37.21 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HB ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 102 + HB ILE 101 OK 40 100 45 90 4.2-6.1 9189/2.1=32...(22) HB THR 102 - HB ILE 101 poor 17 83 20 - 3.9-7.1 HA LYS 93 - HB ILE 101 far 0 100 0 - 6.3-14.6 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (1.90, 1.90, 37.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 101 + HB ILE 101 OK 100 100 - 100 Peak 3331 from cnoeabs.peaks (0.88, 1.90, 37.21 ppm; 2.59 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HB ILE 101 OK 99 100 100 99 2.1-3.2 3362=56, 3361/3.0=31...(44) QD1 LEU 97 - HB ILE 101 poor 20 100 20 - 1.6-10.1 QD1 LEU 64 - HB ILE 101 far 0 76 0 - 5.7-10.3 QG2 ILE 56 - HB ILE 101 far 0 89 0 - 8.8-12.5 QG1 VAL 63 - HB ILE 101 far 0 73 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3332 from cnoeabs.peaks (1.23, 1.90, 37.21 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HB ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 97 - HB ILE 101 far 10 68 15 - 3.6-9.3 QG2 THR 107 - HB ILE 101 far 10 97 10 - 4.1-7.4 QG2 THR 99 - HB ILE 101 far 0 63 0 - 5.5-8.0 HG3 LYS 61 - HB ILE 101 far 0 63 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 3333 from cnoeabs.peaks (1.49, 1.90, 37.21 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HB ILE 101 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB ILE 101 far 0 63 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (0.89, 1.90, 37.21 ppm; 2.92 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-3.2 3.2=74, 3361/3.0=41...(46) QD1 LEU 97 + HB ILE 101 OK 22 100 30 75 1.6-10.1 ~10179=15, 2.1/10131=10...(28) QD1 LEU 64 - HB ILE 101 far 0 68 0 - 5.7-10.3 QG2 ILE 56 - HB ILE 101 far 0 83 0 - 8.8-12.5 QG1 VAL 63 - HB ILE 101 far 0 81 0 - 9.4-13.4 QD2 LEU 29 - HB ILE 101 far 0 60 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (8.24, 1.90, 37.21 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H THR 102 + HB ILE 101 OK 100 100 100 100 1.6-4.5 4.3=100 H ALA 105 + HB ILE 101 OK 91 97 95 100 4.4-8.4 3.7/9199=76...(13) Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (7.43, 0.88, 17.37 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.6-3.9 4.0=85, 7188/2.1=85...(31) Violated in 1 structures by 0.01 A. Peak 3337 from cnoeabs.peaks (4.21, 0.88, 17.37 ppm; 2.87 A): 3 out of 8 assignments used, quality = 1.00: * HA ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-3.1 3.2=72, 3361/3.1=38...(45) HA THR 102 + QG2 ILE 101 OK 55 100 65 85 3.5-5.8 3.0/3343=22, 9189=21...(26) HB THR 102 + QG2 ILE 101 OK 22 83 35 74 4.0-6.0 3.0/9189=17, 3.9/3343=17...(18) HA LYS 93 - QG2 ILE 101 far 0 100 0 - 6.4-11.2 HA PHE 67 - QG2 ILE 56 far 0 36 0 - 7.5-10.9 HA PHE 43 - QG2 ILE 56 far 0 40 0 - 7.8-11.0 HA LYS 93 - QG2 ILE 56 far 0 48 0 - 8.0-12.4 HA ILE 101 - QG2 ILE 56 far 0 49 0 - 9.9-14.1 Violated in 2 structures by 0.01 A. Peak 3338 from cnoeabs.peaks (1.90, 0.88, 17.37 ppm; 2.54 A): 1 out of 23 assignments used, quality = 1.00: * HB ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 ILE 101 poor 18 87 30 70 1.9-6.6 3.0/10140=12...(28) HB3 GLN 111 - QG2 ILE 56 far 5 48 10 - 3.5-5.6 HG3 PRO 12 - QG2 ILE 101 far 4 78 5 - 1.9-16.3 HG2 PRO 12 - QG2 ILE 101 far 4 71 5 - 3.5-15.4 HB2 LYS 24 - QG2 ILE 56 far 2 49 5 - 3.8-10.6 HG3 PRO 12 - QG2 ILE 56 far 0 32 0 - 4.8-14.3 HB2 MET 59 - QG2 ILE 56 far 0 37 0 - 4.9-7.4 HB2 GLN 62 - QG2 ILE 101 far 0 71 0 - 4.9-10.7 HG2 PRO 12 - QG2 ILE 56 far 0 28 0 - 5.2-14.7 HB2 LYS 36 - QG2 ILE 56 far 0 24 0 - 5.3-13.3 HB3 LEU 69 - QG2 ILE 56 far 0 48 0 - 5.6-8.1 HB2 LYS 24 - QG2 ILE 101 far 0 100 0 - 6.5-16.9 HB2 GLN 62 - QG2 ILE 56 far 0 28 0 - 6.8-8.4 HB3 GLN 111 - QG2 ILE 101 far 0 100 0 - 7.5-11.3 QE MET 68 - QG2 ILE 56 far 0 47 0 - 7.7-11.1 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.8-11.0 HB2 LYS 86 - QG2 ILE 101 far 0 92 0 - 8.0-12.8 HB3 LYS 93 - QG2 ILE 101 far 0 97 0 - 8.3-12.6 HB3 LEU 69 - QG2 ILE 101 far 0 100 0 - 8.4-13.7 HB ILE 101 - QG2 ILE 56 far 0 49 0 - 8.8-12.5 HB2 ARG 144 - QG2 ILE 101 far 0 60 0 - 9.0-23.2 HB3 LYS 93 - QG2 ILE 56 far 0 45 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3339 from cnoeabs.peaks (0.88, 0.88, 17.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 38 38 - 100 Peak 3340 from cnoeabs.peaks (1.23, 0.88, 17.37 ppm; 2.94 A): 2 out of 10 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-3.2 3.2=78, 1.8/3341=54...(45) QG2 THR 107 + QG2 ILE 101 OK 32 97 50 66 2.7-6.5 11044/9169=15...(18) HB3 LEU 97 - QG2 ILE 101 far 10 68 15 - 2.4-7.1 QG2 THR 107 - QG2 ILE 56 far 7 44 15 - 4.3-6.3 QG2 THR 99 - QG2 ILE 101 far 0 63 0 - 4.5-7.1 HB3 LEU 97 - QG2 ILE 56 far 0 27 0 - 5.1-11.2 HG3 LYS 61 - QG2 ILE 101 far 0 63 0 - 5.4-10.6 HG12 ILE 101 - QG2 ILE 56 far 0 49 0 - 7.8-11.8 HG3 LYS 61 - QG2 ILE 56 far 0 24 0 - 9.3-11.8 QG2 THR 99 - QG2 ILE 56 far 0 24 0 - 9.9-11.9 Violated in 7 structures by 0.07 A. Peak 3341 from cnoeabs.peaks (1.49, 0.88, 17.37 ppm; 3.01 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=84, 1.8/3340=59...(42) HG3 PRO 57 + QG2 ILE 56 OK 21 24 100 85 2.6-3.6 1.8/10621=23...(27) HD3 LYS 114 - QG2 ILE 56 far 0 48 0 - 5.2-12.0 HB3 LEU 29 - QG2 ILE 56 far 0 48 0 - 5.7-9.9 HG3 PRO 57 - QG2 ILE 101 far 0 63 0 - 6.2-10.7 HG13 ILE 101 - QG2 ILE 56 far 0 49 0 - 7.7-11.1 HG3 LYS 86 - QG2 ILE 101 far 0 78 0 - 8.9-15.3 HG2 LYS 34 - QG2 ILE 56 far 0 45 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (0.89, 0.88, 17.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 34 34 - 100 Reference assignment not found: QD1 ILE 101 - QG2 ILE 101 Peak 3343 from cnoeabs.peaks (8.24, 0.88, 17.37 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: * H THR 102 + QG2 ILE 101 OK 100 100 100 100 1.7-4.0 4.1=88, 3.6/3337=56...(19) H ALA 105 + QG2 ILE 101 OK 41 97 45 94 3.9-7.2 7227/10181=53...(15) H GLN 25 - QG2 ILE 56 poor 5 22 25 - 3.5-10.6 H LEU 39 - QG2 ILE 56 far 0 26 0 - 7.4-10.9 H GLN 25 - QG2 ILE 101 far 0 57 0 - 8.1-17.5 H ASP 32 - QG2 ILE 56 far 0 38 0 - 8.9-14.2 H THR 102 - QG2 ILE 56 far 0 49 0 - 9.6-13.9 Violated in 1 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (7.43, 1.23, 26.96 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.2-4.4 7191/1.8=81, 7188/3.0=67...(25) H LEU 126 - HD3 LYS 123 far 0 39 0 - 8.0-11.5 Violated in 6 structures by 0.11 A. Peak 3345 from cnoeabs.peaks (4.21, 1.23, 26.96 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.0-3.9 3324=100, 3353/1.8=71...(29) HA THR 102 + HG12 ILE 101 OK 29 100 35 84 4.2-7.3 9189/3.2=25...(15) HB THR 102 - HG12 ILE 101 far 12 83 15 - 4.4-7.9 HA LYS 93 - HG12 ILE 101 far 0 100 0 - 5.3-14.4 HA CYS 121 - HD3 LYS 123 far 0 41 0 - 6.9-9.8 HA PHE 67 - HD3 LYS 123 far 0 55 0 - 7.3-13.3 HA PHE 45 - HD3 LYS 123 far 0 72 0 - 8.2-14.3 Violated in 9 structures by 0.07 A. Peak 3346 from cnoeabs.peaks (1.90, 1.23, 26.96 ppm; 3.22 A): 2 out of 11 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG12 ILE 101 OK 27 87 35 89 1.9-8.2 3362/2.1=25, 3354/1.8=21...(31) HG3 PRO 12 - HG12 ILE 101 far 8 78 10 - 4.5-19.3 HB2 GLN 62 - HG12 ILE 101 far 4 71 5 - 4.3-13.3 HG2 PRO 12 - HG12 ILE 101 far 0 71 0 - 5.5-18.1 HB2 PRO 118 - HD3 LYS 123 far 0 54 0 - 7.1-14.1 HB3 LYS 93 - HG12 ILE 101 far 0 97 0 - 7.2-16.1 HB2 LYS 24 - HG12 ILE 101 far 0 100 0 - 7.3-20.2 HB3 ARG 89 - HG12 ILE 101 far 0 100 0 - 8.0-13.8 HB3 GLN 111 - HG12 ILE 101 far 0 100 0 - 9.4-12.4 HB2 LYS 86 - HG12 ILE 101 far 0 92 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (0.88, 1.23, 26.96 ppm; 2.85 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-3.2 3340=81, 3341/1.8=51...(40) QD1 LEU 97 - HG12 ILE 101 far 15 100 15 - 3.6-9.0 QD1 LEU 64 - HG12 ILE 101 far 0 76 0 - 5.0-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 63 0 - 5.7-10.8 QG1 VAL 63 - HG12 ILE 101 far 0 73 0 - 7.4-12.8 QG2 ILE 56 - HG12 ILE 101 far 0 89 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (1.23, 1.23, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 101 + HG12 ILE 101 OK 100 100 - 100 HD3 LYS 123 + HD3 LYS 123 OK 66 66 - 100 Peak 3349 from cnoeabs.peaks (1.49, 1.23, 26.96 ppm; 2.50 A): 3 out of 6 assignments used, quality = 1.00: * HG13 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 + HD3 LYS 123 OK 37 42 100 88 2.5-3.8 3.7=30, 3.0/4101=25...(21) HB2 GLU 122 + HD3 LYS 123 OK 21 55 50 77 2.3-6.8 4.7/7535=10, 3.0/10132=9...(21) HG2 LYS 34 - HD3 LYS 123 far 0 69 0 - 7.0-24.1 HG3 PRO 57 - HG12 ILE 101 far 0 63 0 - 7.6-11.9 HG LEU 126 - HD3 LYS 123 far 0 41 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (0.89, 1.23, 26.96 ppm; 2.85 A): 2 out of 8 assignments used, quality = 1.00: * QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-3.2 3340=80, 3341/1.8=51...(39) QD1 LEU 97 - HG12 ILE 101 far 15 100 15 - 3.6-9.0 QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 5.0-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 59 0 - 5.7-10.8 QG1 VAL 63 - HG12 ILE 101 far 0 81 0 - 7.4-12.8 QG2 ILE 56 - HG12 ILE 101 far 0 83 0 - 7.8-11.8 QD2 LEU 29 - HG12 ILE 101 far 0 60 0 - 9.6-18.1 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (7.43, 1.49, 26.96 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.6-3.9 7191=100, 3344/1.8=69...(22) Violated in 3 structures by 0.02 A. Peak 3353 from cnoeabs.peaks (4.21, 1.49, 26.96 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.4-4.2 3325=100, 3324/1.8=81...(29) HA THR 102 - HG13 ILE 101 far 5 100 5 - 4.3-7.2 HB THR 102 - HG13 ILE 101 far 0 83 0 - 5.9-8.2 HA LYS 93 - HG13 ILE 101 far 0 100 0 - 6.0-12.9 Violated in 7 structures by 0.10 A. Peak 3354 from cnoeabs.peaks (1.90, 1.49, 26.96 ppm; 3.06 A): 2 out of 9 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG13 ILE 101 OK 36 87 50 82 2.7-8.0 3362/2.1=23, 3346/1.8=15...(30) HG3 PRO 12 - HG13 ILE 101 far 8 78 10 - 2.9-17.8 HG2 PRO 12 - HG13 ILE 101 far 4 71 5 - 4.0-16.5 HB2 GLN 62 - HG13 ILE 101 far 0 71 0 - 5.0-12.6 HB3 LYS 93 - HG13 ILE 101 far 0 97 0 - 6.8-14.8 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 7.2-13.1 HB2 LYS 24 - HG13 ILE 101 far 0 100 0 - 7.5-19.0 HB3 GLN 111 - HG13 ILE 101 far 0 100 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (0.88, 1.49, 26.96 ppm; 2.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=71, 3340/1.8=54...(39) QD1 LEU 97 - HG13 ILE 101 far 15 100 15 - 3.3-7.8 QD1 LEU 64 - HG13 ILE 101 far 0 76 0 - 5.7-10.2 QG2 ILE 56 - HG13 ILE 101 far 0 89 0 - 7.7-11.1 QG1 VAL 63 - HG13 ILE 101 far 0 73 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (1.23, 1.49, 26.96 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HG13 ILE 101 far 5 97 5 - 4.0-8.5 HB3 LEU 97 - HG13 ILE 101 far 3 68 5 - 2.8-7.6 QG2 THR 99 - HG13 ILE 101 far 0 63 0 - 4.5-7.4 HG3 LYS 61 - HG13 ILE 101 far 0 63 0 - 7.6-12.8 Violated in 0 structures by 0.00 A. Peak 3357 from cnoeabs.peaks (1.49, 1.49, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HG13 ILE 101 OK 100 100 - 100 Peak 3358 from cnoeabs.peaks (0.89, 1.49, 26.96 ppm; 2.85 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=71, 3340/1.8=54...(38) QD1 LEU 97 - HG13 ILE 101 far 15 100 15 - 3.3-7.8 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 5.7-10.2 QG2 ILE 56 - HG13 ILE 101 far 0 83 0 - 7.7-11.1 QG1 VAL 63 - HG13 ILE 101 far 0 81 0 - 8.4-12.7 QD2 LEU 29 - HG13 ILE 101 far 0 60 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (7.43, 0.89, 13.44 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + QD1 ILE 101 OK 100 100 100 100 1.7-4.4 7191/2.1=81, 3344/2.1=74...(32) Violated in 6 structures by 0.12 A. Peak 3361 from cnoeabs.peaks (4.21, 0.89, 13.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.4-4.1 3324/2.1=66, 3353/2.1=63...(38) HA THR 102 - QD1 ILE 101 poor 20 100 20 - 4.6-6.5 HA LYS 93 - QD1 ILE 101 far 10 100 10 - 4.1-11.1 HB THR 102 - QD1 ILE 101 far 4 83 5 - 4.2-7.3 Violated in 16 structures by 0.41 A. Peak 3362 from cnoeabs.peaks (1.90, 0.89, 13.44 ppm; 2.78 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=64, 3.0/3361=37...(48) HB2 MET 59 + QD1 ILE 101 OK 44 87 60 85 1.7-6.8 4.8/10177=18...(31) HG3 PRO 12 - QD1 ILE 101 far 12 78 15 - 2.1-14.6 HG2 PRO 12 - QD1 ILE 101 far 4 71 5 - 3.3-13.6 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 4.6-11.3 HB3 LYS 93 - QD1 ILE 101 far 0 97 0 - 4.7-12.5 HB2 GLN 62 - QD1 ILE 101 far 0 71 0 - 4.7-10.1 HB2 LYS 24 - QD1 ILE 101 far 0 100 0 - 5.0-15.0 HB3 GLN 111 - QD1 ILE 101 far 0 100 0 - 6.5-10.5 HB3 LEU 69 - QD1 ILE 101 far 0 100 0 - 7.8-11.6 QE MET 68 - QD1 ILE 101 far 0 99 0 - 8.2-12.7 HB2 LYS 86 - QD1 ILE 101 far 0 92 0 - 9.0-12.7 Violated in 3 structures by 0.04 A. Peak 3363 from cnoeabs.peaks (0.88, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Reference assignment not found: QG2 ILE 101 - QD1 ILE 101 Peak 3364 from cnoeabs.peaks (1.23, 0.89, 13.44 ppm; 2.61 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 107 + QD1 ILE 101 OK 29 97 55 54 2.6-6.2 2.1/9179=13, 9245=12...(15) QG2 THR 99 - QD1 ILE 101 poor 16 63 25 - 3.5-7.6 HB3 LEU 97 - QD1 ILE 101 far 10 68 15 - 2.7-6.5 HG3 LYS 61 - QD1 ILE 101 far 0 63 0 - 6.6-10.6 HB3 LEU 87 - QD1 ILE 101 far 0 100 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (1.49, 0.89, 13.44 ppm; 2.63 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 57 - QD1 ILE 101 far 0 63 0 - 5.3-8.4 HD3 LYS 114 - QD1 ILE 101 far 0 100 0 - 9.2-15.6 HB3 LEU 29 - QD1 ILE 101 far 0 100 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Peak 3368 from cnoeabs.peaks (8.24, 4.21, 63.05 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + HA THR 102 OK 100 100 100 100 2.5-2.9 3.0=100 H ALA 105 - HA THR 102 poor 19 97 20 - 4.8-8.4 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (4.21, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 102 + HA THR 102 OK 100 100 - 100 Peak 3370 from cnoeabs.peaks (4.23, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HA THR 102 + HA THR 102 OK 87 87 - 100 Reference assignment not found: HB THR 102 - HA THR 102 Peak 3371 from cnoeabs.peaks (1.27, 4.21, 63.05 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.74: * QG2 THR 102 + HA THR 102 OK 74 100 100 74 2.1-3.2 3.2=62, 10187/10186=18...(8) QB ALA 104 - HA THR 102 far 5 95 5 - 4.1-7.0 HB3 LEU 97 - HA THR 102 far 0 97 0 - 6.4-13.3 QG2 THR 99 - HA THR 102 far 0 98 0 - 7.3-8.9 Violated in 19 structures by 0.40 A. Peak 3372 from cnoeabs.peaks (8.40, 4.21, 63.05 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HA THR 102 OK 100 100 100 100 2.6-3.6 3.6=100 H LYS 61 - HA THR 102 far 0 68 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (8.24, 4.23, 69.08 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H THR 102 + HB THR 102 OK 100 100 100 100 2.5-3.5 3.9=100 H ALA 105 - HB THR 102 far 0 97 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (4.21, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HB THR 102 + HB THR 102 OK 87 87 - 100 Reference assignment not found: HA THR 102 - HB THR 102 Peak 3375 from cnoeabs.peaks (4.23, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 102 + HB THR 102 OK 100 100 - 100 Peak 3376 from cnoeabs.peaks (1.27, 4.23, 69.08 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 102 + HB THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 102 far 0 95 0 - 5.7-7.9 HB3 LEU 97 - HB THR 102 far 0 97 0 - 8.5-13.6 QG2 THR 99 - HB THR 102 far 0 98 0 - 8.6-10.5 HG2 LYS 61 - HB THR 102 far 0 100 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 3377 from cnoeabs.peaks (8.40, 4.23, 69.08 ppm; 6.78 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HB THR 102 OK 100 100 100 100 2.0-4.7 4.6=100 H LYS 61 - HB THR 102 far 7 68 10 - 7.4-14.3 Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (8.24, 1.27, 22.25 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * H THR 102 + QG2 THR 102 OK 100 100 100 100 1.7-3.5 4.0=100 H ALA 105 - QG2 THR 102 far 10 97 10 - 5.9-7.3 H GLY 143 - QG2 THR 102 far 0 71 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (4.21, 1.27, 22.25 ppm; 2.93 A): 3 out of 5 assignments used, quality = 1.00: * HA THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-3.2 3371=100, 10186/10187=21...(8) HB THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-2.1 2.1=100 HA ILE 101 + QG2 THR 102 OK 50 100 90 56 3.4-4.8 3.0/10176=14...(11) HB THR 92 - QG2 THR 102 far 0 60 0 - 7.1-11.3 HA LYS 93 - QG2 THR 102 far 0 100 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (4.23, 1.27, 22.25 ppm; 2.61 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 102 + QG2 THR 102 OK 69 87 100 79 2.1-3.2 3371=70, 10186/10187=13...(8) HA ILE 101 + QG2 THR 102 OK 25 83 75 40 3.4-4.8 3.0/10176=11...(9) HB THR 92 - QG2 THR 102 far 0 97 0 - 7.1-11.3 HA LYS 93 - QG2 THR 102 far 0 92 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (1.27, 1.27, 22.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 102 + QG2 THR 102 OK 100 100 - 100 Peak 3382 from cnoeabs.peaks (8.40, 1.27, 22.25 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + QG2 THR 102 OK 100 100 100 100 1.8-3.9 4.2=100 H LYS 61 - QG2 THR 102 far 7 68 10 - 5.5-11.4 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (8.40, 4.47, 57.87 ppm; 5.87 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HA SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 H LYS 61 - HA SER 103 far 0 68 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (4.47, 4.47, 57.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 103 + HA SER 103 OK 100 100 - 100 HA ASP 41 + HA ASP 41 OK 67 67 - 100 Peak 3385 from cnoeabs.peaks (4.01, 4.47, 57.87 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HA SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 107 - HA SER 103 far 0 100 0 - 4.8-7.0 HA GLU 37 - HA ASP 41 far 0 67 0 - 5.0-7.7 HB3 SER 100 - HA SER 103 far 0 100 0 - 6.7-11.8 HA LYS 123 - HA ASP 41 far 0 69 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (3.96, 4.47, 57.87 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 106 - HA SER 103 far 0 100 0 - 4.8-7.0 HA ALA 60 - HA SER 103 far 0 99 0 - 7.2-11.7 HA3 GLY 143 - HA SER 103 far 0 97 0 - 9.4-20.4 HA2 GLY 143 - HA SER 103 far 0 60 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (8.00, 4.47, 57.87 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 104 + HA SER 103 OK 100 100 100 100 2.4-3.4 3.6=100 H GLN 47 - HA ASP 41 far 0 68 0 - 7.5-8.8 H ARG 145 - HA SER 103 far 0 98 0 - 7.6-21.5 Violated in 0 structures by 0.00 A. Peak 3388 from cnoeabs.peaks (8.40, 4.01, 62.40 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * H SER 103 + HB2 SER 103 OK 100 100 100 100 3.0-3.9 4.1=100 H LYS 61 + HA VAL 63 OK 31 38 100 83 5.7-7.4 8322/8281=55...(8) H SER 103 - HB3 SER 100 poor 7 76 40 24 6.6-10.4 10541/9179=9, 4.6/3392=6...(5) H LYS 61 - HB2 SER 103 far 3 68 5 - 7.3-15.4 H LYS 61 - HB3 SER 100 far 2 45 5 - 6.1-13.4 H SER 103 - HA VAL 63 far 0 66 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (4.47, 4.01, 62.40 ppm; 4.13 A): 1 out of 6 assignments used, quality = 1.00: * HA SER 103 + HB2 SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 137 - HB3 SER 138 poor 10 49 20 - 5.6-6.2 HA ASP 137 - HB2 SER 138 far 2 49 5 - 5.6-6.6 HA ASP 13 - HA VAL 63 far 0 41 0 - 6.4-11.4 HA SER 103 - HB3 SER 100 far 0 76 0 - 6.7-11.8 HA ASP 13 - HB3 SER 100 far 0 49 0 - 7.9-20.6 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (4.01, 4.01, 62.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HB2 SER 103 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 76 76 - 100 HA VAL 63 + HA VAL 63 OK 57 57 - 100 HB3 SER 138 + HB3 SER 138 OK 43 43 - 100 HB2 SER 138 + HB2 SER 138 OK 43 43 - 100 Peak 3391 from cnoeabs.peaks (3.96, 4.01, 62.40 ppm; 2.85 A): 1 out of 16 assignments used, quality = 1.00: * HB3 SER 103 + HB2 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HB2 SER 103 far 10 100 10 - 4.3-6.0 HA ALA 60 - HB3 SER 100 far 4 74 5 - 3.7-11.1 HA ALA 60 - HB2 SER 103 far 0 99 0 - 5.6-13.4 HA LEU 29 - HA VAL 63 far 0 46 0 - 6.6-12.2 HA3 GLY 143 - HB2 SER 138 far 0 46 0 - 6.6-12.1 HA ALA 60 - HA VAL 63 far 0 64 0 - 7.0-9.1 HA2 GLY 143 - HB2 SER 138 far 0 24 0 - 7.7-12.1 HA3 GLY 94 - HA VAL 63 far 0 64 0 - 7.8-15.5 HA3 GLY 143 - HB2 SER 103 far 0 97 0 - 8.0-18.8 HA3 GLY 143 - HB3 SER 138 far 0 46 0 - 8.1-12.8 HA2 GLY 143 - HB2 SER 103 far 0 60 0 - 8.7-17.3 HB3 SER 103 - HB3 SER 100 far 0 76 0 - 9.1-13.1 HA2 GLY 143 - HB3 SER 138 far 0 24 0 - 9.2-12.7 HA PHE 106 - HB3 SER 138 far 0 50 0 - 9.6-12.4 HA PHE 106 - HB2 SER 138 far 0 50 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (8.00, 4.01, 62.40 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * H ALA 104 + HB2 SER 103 OK 100 100 100 100 4.1-4.5 4.6=100 H ARG 140 + HB3 SER 138 OK 49 49 100 100 4.9-5.3 7815/4.0=67, 9751/1.8=48...(18) H ARG 140 + HB2 SER 138 OK 49 49 100 100 5.3-5.7 7815/4.0=67, 9751/1.8=49...(17) H ALA 104 - HB3 SER 100 poor 20 76 60 43 6.1-9.5 ~9161=14, ~9164=11...(6) H ARG 145 - HB3 SER 138 poor 17 47 35 - 4.5-14.4 H ARG 145 - HB2 SER 138 lone 2 47 45 10 3.3-14.5 7799/4.7=4, 4686/10355=2 H ARG 145 - HB2 SER 103 lone 2 98 25 8 7.2-19.2 7900/10147=5 H ARG 140 - HB2 SER 103 far 0 100 0 - 9.0-16.3 H ALA 104 - HA VAL 63 far 0 66 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (8.40, 3.96, 62.40 ppm; 6.33 A): 1 out of 2 assignments used, quality = 1.00: * H SER 103 + HB3 SER 103 OK 100 100 100 100 2.2-4.2 4.1=100 H LYS 61 - HB3 SER 103 far 3 68 5 - 7.4-15.6 Violated in 0 structures by 0.00 A. Peak 3394 from cnoeabs.peaks (4.47, 3.96, 62.40 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + HB3 SER 103 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (4.01, 3.96, 62.40 ppm; 2.57 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 103 + HB3 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB3 SER 103 far 0 100 0 - 4.3-7.8 HB3 SER 100 - HB3 SER 103 far 0 100 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (3.96, 3.96, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 103 + HB3 SER 103 OK 100 100 - 100 Peak 3398 from cnoeabs.peaks (8.00, 3.84, 54.97 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 104 + HA ALA 104 OK 100 100 100 100 2.6-2.9 2.8=100 H VAL 73 + HA MET 68 OK 34 86 40 99 4.5-6.6 6755/6719=51...(18) Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (3.84, 3.84, 54.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HA ALA 104 OK 100 100 - 100 HA MET 68 + HA MET 68 OK 86 86 - 100 Peak 3400 from cnoeabs.peaks (1.28, 3.84, 54.97 ppm; 2.93 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 104 + HA ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 24 - HA MET 68 poor 15 59 25 - 3.5-14.4 QG2 THR 102 - HA ALA 104 far 14 95 15 - 3.8-7.1 HB3 LEU 97 - HA ALA 104 far 0 73 0 - 4.6-7.7 QG2 THR 99 - HA ALA 104 far 0 78 0 - 6.2-9.6 HG3 LYS 24 - HA ALA 104 far 0 76 0 - 6.6-21.4 HG12 ILE 58 - HA ALA 104 far 0 100 0 - 8.2-13.9 HG13 ILE 58 - HA ALA 104 far 0 98 0 - 8.9-14.6 HB3 LEU 97 - HA MET 68 far 0 56 0 - 9.1-14.8 HG2 LYS 61 - HA ALA 104 far 0 90 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (8.25, 3.84, 54.97 ppm; 4.85 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 105 + HA ALA 104 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 102 + HA ALA 104 OK 74 97 80 96 4.8-6.7 4.1/9169=47, 7222/2.8=38...(11) H GLN 25 - HA MET 68 far 3 67 5 - 4.5-13.1 H ASP 32 - HA MET 68 far 0 84 0 - 7.7-11.7 H LEU 39 - HA MET 68 far 0 72 0 - 9.0-12.6 H GLY 125 - HA MET 68 far 0 52 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (8.15, 3.84, 54.97 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HA ALA 104 OK 100 100 100 100 2.9-3.7 7247=100, 3454/3453=75...(19) H HIS 14 - HA ALA 104 far 0 96 0 - 8.7-18.0 Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (4.02, 3.84, 54.97 ppm; 3.58 A): 3 out of 8 assignments used, quality = 1.00: * HB THR 107 + HA ALA 104 OK 100 100 100 100 2.2-3.6 3453=99, 9203/2.1=61...(16) HA LEU 69 + HA MET 68 OK 65 67 100 96 4.8-5.0 4.9=39, ~6677=23...(29) HB2 SER 103 + HA ALA 104 OK 40 100 55 73 4.5-5.4 ~9205=23, ~9205=21...(12) HA GLN 25 - HA MET 68 far 0 52 0 - 5.5-11.8 HB3 SER 100 - HA ALA 104 far 0 100 0 - 7.6-10.0 HA VAL 63 - HA ALA 104 far 0 98 0 - 7.6-12.0 HA LEU 69 - HA ALA 104 far 0 85 0 - 9.2-11.3 HA GLN 25 - HA ALA 104 far 0 68 0 - 9.8-16.4 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (8.00, 1.28, 18.55 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.3 2.9=100 H ARG 145 - QB ALA 104 far 0 98 0 - 9.8-20.1 H VAL 73 - QB ALA 104 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (3.84, 1.28, 18.55 ppm; 2.68 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 100 - QB ALA 104 far 0 98 0 - 5.2-8.0 HA LEU 66 - QB ALA 104 far 0 90 0 - 9.3-11.1 HA THR 110 - QB ALA 104 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.28, 1.28, 18.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 104 + QB ALA 104 OK 100 100 - 100 Peak 3407 from cnoeabs.peaks (8.25, 1.28, 18.55 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 105 + QB ALA 104 OK 100 100 100 100 1.7-2.6 7227=100, 7229/9222=57...(18) H THR 102 - QB ALA 104 poor 19 97 20 - 3.4-6.2 H GLN 25 - QB ALA 104 far 0 85 0 - 8.8-15.3 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (8.25, 3.11, 55.10 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + HA ALA 105 OK 100 100 100 100 2.7-2.8 2.9=100 H THR 102 - HA ALA 105 far 0 97 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (3.11, 3.11, 55.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 105 + HA ALA 105 OK 100 100 - 100 Peak 3410 from cnoeabs.peaks (1.12, 3.11, 55.10 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 105 + HA ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 64 - HA ALA 105 far 0 83 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (7.70, 3.11, 55.10 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HA ALA 105 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (0.93, 3.11, 55.10 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 4.1-5.5 3.2/9260=76...(18) QG2 ILE 91 + HA ALA 105 OK 55 100 65 85 5.7-7.7 ~8968=25, 3487/10398=25...(11) HB2 LEU 64 - HA ALA 105 far 0 97 0 - 7.9-10.9 QG2 VAL 63 - HA ALA 105 far 0 100 0 - 9.9-13.7 Violated in 2 structures by 0.02 A. Peak 3414 from cnoeabs.peaks (1.19, 3.11, 55.10 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + HA ALA 105 OK 100 100 100 100 2.6-5.5 10398=69, 3.2/9260=67...(15) QD1 LEU 69 + HA ALA 105 OK 28 83 50 67 4.8-8.4 3512/9260=19...(10) HB2 LEU 72 - HA ALA 105 far 0 83 0 - 8.5-11.8 HG2 LYS 76 - HA ALA 105 far 0 78 0 - 9.5-12.5 QD1 LEU 26 - HA ALA 105 far 0 99 0 - 9.9-14.9 Violated in 10 structures by 0.19 A. Peak 3415 from cnoeabs.peaks (8.25, 1.12, 17.85 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 105 + QB ALA 105 OK 100 100 100 100 2.0-2.2 7229=100, 7235/7237=41...(10) H THR 102 - QB ALA 105 far 0 97 0 - 7.1-8.7 H GLY 143 - QB ALA 105 far 0 93 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (3.11, 1.12, 17.85 ppm; 2.64 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 ARG 145 - QB ALA 105 far 15 99 15 - 2.4-19.9 HD3 ARG 145 - QB ALA 105 far 10 99 10 - 1.8-20.8 HD2 ARG 109 - QB ALA 105 far 0 100 0 - 4.3-8.4 HB3 PHE 106 - QB ALA 105 far 0 93 0 - 4.8-5.4 HB3 ASN 96 - QB ALA 105 far 0 100 0 - 5.9-13.9 HA LEU 79 - QB ALA 105 far 0 92 0 - 8.9-10.4 HA VAL 80 - QB ALA 105 far 0 68 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (1.12, 1.12, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + QB ALA 105 OK 100 100 - 100 Peak 3418 from cnoeabs.peaks (7.70, 1.12, 17.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + QB ALA 105 OK 100 100 100 100 2.3-3.3 7237=100, 7235/7229=54...(23) Violated in 1 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (7.70, 3.96, 60.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HA PHE 106 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (3.96, 3.96, 60.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 106 + HA PHE 106 OK 100 100 - 100 Peak 3421 from cnoeabs.peaks (2.95, 3.96, 60.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HA PHE 106 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (3.12, 3.96, 60.28 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 2.2-2.5 3.0=100 HA ALA 105 + HA PHE 106 OK 90 93 100 97 4.6-4.9 2.1/9232=34, ~7237=29...(22) HD3 ARG 145 - HA PHE 106 poor 20 99 20 - 3.4-20.4 HD2 ARG 109 - HA PHE 106 far 10 97 10 - 2.7-6.5 HD2 ARG 145 - HA PHE 106 poor 7 99 25 28 2.8-19.4 5641/3.7=5, 3.0/11591=3...(11) HB3 ASN 96 - HA PHE 106 far 0 96 0 - 7.7-19.5 Violated in 0 structures by 0.00 A. Peak 3423 from cnoeabs.peaks (7.14, 3.96, 60.28 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HA PHE 106 OK 100 100 100 100 1.9-3.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (8.15, 3.96, 60.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HA PHE 106 OK 100 100 100 100 3.4-3.6 3.6=100 H SER 138 - HA PHE 106 far 0 99 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (7.34, 3.96, 60.28 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HA PHE 106 OK 100 100 100 100 3.6-4.4 7281=100, 10212/3.0=54...(20) Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (1.38, 3.96, 60.28 ppm; 5.56 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 109 + HA PHE 106 OK 100 100 100 100 3.3-5.2 1.8/3429=89...(32) HG2 LYS 86 - HA PHE 106 far 5 97 5 - 6.9-10.2 HB VAL 82 - HA PHE 106 far 0 98 0 - 8.2-12.3 HD2 LYS 114 - HA PHE 106 far 0 65 0 - 8.5-13.7 HG LEU 132 - HA PHE 106 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (1.72, 3.96, 60.28 ppm; 5.43 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 109 + HA PHE 106 OK 100 100 100 100 2.4-4.0 3539=86, 1.8/3428=84...(29) HG3 ARG 140 - HA PHE 106 far 13 87 15 - 4.7-13.4 HB3 ARG 144 - HA PHE 106 lone 2 99 45 4 5.2-18.9 3552/9234=1 HD2 LYS 86 - HA PHE 106 lone 1 81 65 3 5.0-7.7 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 8.2-12.8 HB3 LEU 95 - HA PHE 106 far 0 85 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (7.70, 2.95, 38.76 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.1-2.9 7239=100, 3438/1.8=77...(15) H GLU 28 + HB3 TYR 27 OK 61 67 100 91 3.6-4.6 4.7=46, 332/8049=35...(11) H GLU 28 - HB3 PHE 67 poor 15 77 20 - 3.8-8.8 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (3.96, 2.95, 38.76 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 SER 103 + HB2 PHE 106 OK 99 100 100 99 1.8-4.2 10145/1.8=57, 10146=53...(14) HA LEU 29 - HB3 PHE 67 far 6 62 10 - 3.7-10.0 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 6.3-13.9 HA3 GLY 143 - HB2 PHE 106 far 0 93 0 - 7.1-16.1 HA LYS 86 - HB2 PHE 106 far 0 68 0 - 7.3-10.1 HA LEU 29 - HB3 TYR 27 far 0 53 0 - 7.4-8.7 HA2 GLY 143 - HB2 PHE 106 far 0 71 0 - 8.1-15.6 HA ALA 60 - HB2 PHE 106 far 0 100 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (2.95, 2.95, 38.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 106 + HB2 PHE 106 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 53 53 - 100 Peak 3433 from cnoeabs.peaks (3.12, 2.95, 38.76 ppm; 2.90 A): 1 out of 13 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 145 - HB2 PHE 106 poor 20 99 20 - 3.2-20.7 HD3 ARG 145 - HB2 PHE 106 far 10 99 10 - 3.7-21.5 HA LEU 39 - HB3 PHE 67 far 0 59 0 - 4.8-11.0 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 5.1-9.3 HA LEU 39 - HB3 TYR 27 far 0 50 0 - 5.3-12.5 HA ALA 105 - HB2 PHE 106 far 0 93 0 - 5.4-6.0 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 5.6-9.1 HB3 ASN 96 - HB3 PHE 67 far 0 70 0 - 6.2-14.1 HB3 ASN 96 - HB2 PHE 106 far 0 96 0 - 7.4-18.6 HB2 TYR 70 - HB3 TYR 27 far 0 40 0 - 9.4-17.6 HB3 ASN 96 - HB3 TYR 27 far 0 60 0 - 9.6-16.3 HB3 HIS 10 - HB2 PHE 106 far 0 76 0 - 9.9-30.6 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (7.14, 2.95, 38.76 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.3-2.5 2.5=100 QE TYR 115 - HB3 TYR 27 far 0 53 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 3437 from cnoeabs.peaks (8.15, 2.95, 38.76 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * H THR 107 + HB2 PHE 106 OK 100 100 100 100 2.6-3.5 7252=100, 7244/7239=73...(17) H HIS 14 - HB3 TYR 27 far 0 60 0 - 5.7-19.4 H HIS 14 - HB3 PHE 67 far 0 70 0 - 9.2-21.2 H TYR 115 - HB3 TYR 27 far 0 31 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (7.70, 3.12, 38.76 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + HB3 PHE 106 OK 100 100 100 100 3.4-3.7 7239/1.8=84, 4.0=62...(12) Violated in 16 structures by 0.15 A. Peak 3439 from cnoeabs.peaks (3.96, 3.12, 38.76 ppm; 3.49 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 54 100 55 99 3.1-5.7 10145=60, 1.8/10147=49...(15) HA3 GLY 143 - HB3 PHE 106 far 0 93 0 - 5.7-15.2 HA2 GLY 143 - HB3 PHE 106 far 0 71 0 - 6.9-14.3 HA LYS 86 - HB3 PHE 106 far 0 68 0 - 7.0-9.8 HA ALA 60 - HB3 PHE 106 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (2.95, 3.12, 38.76 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HB3 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3441 from cnoeabs.peaks (3.12, 3.12, 38.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 106 + HB3 PHE 106 OK 100 100 - 100 Peak 3442 from cnoeabs.peaks (7.14, 3.12, 38.76 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 3445 from cnoeabs.peaks (8.15, 3.12, 38.76 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HB3 PHE 106 OK 100 100 100 100 3.7-4.2 7252/1.8=85...(15) H SER 138 - HB3 PHE 106 far 0 99 0 - 9.7-13.4 Violated in 10 structures by 0.06 A. Peak 3446 from cnoeabs.peaks (8.15, 3.71, 66.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HA THR 107 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 115 - HA THR 107 far 0 57 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (3.71, 3.71, 66.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 107 + HA THR 107 OK 100 100 - 100 Peak 3448 from cnoeabs.peaks (4.02, 3.71, 66.06 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB THR 107 + HA THR 107 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 SER 103 + HA THR 107 OK 44 100 65 68 4.0-6.9 7258/3.0=33, 10352=28...(6) HA VAL 63 - HA THR 107 far 0 98 0 - 8.7-12.5 HA LYS 114 - HA THR 107 far 0 87 0 - 9.4-11.3 HA LEU 69 - HA THR 107 far 0 85 0 - 9.7-13.1 HA MET 113 - HA THR 107 far 0 87 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (1.22, 3.71, 66.06 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + HA THR 107 OK 100 100 100 100 2.4-3.1 3.2=100 HG12 ILE 101 - HA THR 107 far 0 97 0 - 5.8-10.5 HG13 ILE 56 - HA THR 107 far 0 83 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3450 from cnoeabs.peaks (8.51, 3.71, 66.06 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HA THR 107 OK 100 100 100 100 3.6-3.6 3.6=100 H GLN 111 + HA THR 107 OK 85 87 100 98 2.8-4.4 4.4/10240=52...(15) Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (7.82, 3.71, 66.06 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + HA THR 107 OK 100 100 100 100 3.3-4.1 3599/10240=76...(14) Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (4.11, 3.71, 66.06 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 2.6-4.1 3593=100, 2.1/10240=74...(10) HA ARG 145 - HA THR 107 far 4 85 5 - 4.3-18.2 HA THR 99 - HA THR 107 far 0 100 0 - 8.7-14.5 Violated in 1 structures by 0.00 A. Peak 3453 from cnoeabs.peaks (3.84, 4.02, 68.28 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 104 + HB THR 107 OK 100 100 100 100 2.2-3.6 2.1/9203=67...(16) HA THR 110 - HB THR 107 far 0 65 0 - 8.0-9.0 HA LEU 66 - HB THR 107 far 0 90 0 - 9.6-12.6 HB2 SER 100 - HB THR 107 far 0 98 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 3454 from cnoeabs.peaks (8.15, 4.02, 68.28 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.5 4.1=70, 7259/2.1=70...(20) H HIS 14 - HB THR 107 far 0 96 0 - 7.9-18.1 Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (3.71, 4.02, 68.28 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 107 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 108 + HB THR 107 OK 94 97 100 96 4.2-5.4 2.8/7269=56, 3460/2.1=39...(16) Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (4.02, 4.02, 68.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 107 + HB THR 107 OK 100 100 - 100 Peak 3457 from cnoeabs.peaks (1.22, 4.02, 68.28 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 101 - HB THR 107 far 5 97 5 - 4.4-7.7 HG13 ILE 56 - HB THR 107 far 0 83 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (8.51, 4.02, 68.28 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB THR 107 OK 100 100 100 100 2.2-3.3 7269=93, 3.2/3454=65...(15) H GLN 111 + HB THR 107 OK 30 87 40 85 5.2-6.1 3463/2.1=31, 3450/3.0=25...(12) Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (8.15, 1.22, 21.95 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H THR 107 + QG2 THR 107 OK 100 100 100 100 2.7-3.8 4.0=100 H HIS 14 - QG2 THR 107 far 0 96 0 - 6.6-13.8 H TYR 115 - QG2 THR 107 far 0 57 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (3.71, 1.22, 21.95 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 107 + QG2 THR 107 OK 100 100 100 100 2.4-3.1 3.2=100 HA LEU 108 + QG2 THR 107 OK 94 97 100 96 2.6-3.2 2.8/7270=40, 3455/2.1=27...(22) HA ILE 91 - QG2 THR 107 far 0 97 0 - 8.4-11.9 HA ILE 136 - QG2 THR 107 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (4.02, 1.22, 21.95 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HB THR 107 + QG2 THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 103 - QG2 THR 107 far 15 100 15 - 4.3-7.3 HA VAL 63 - QG2 THR 107 far 0 98 0 - 4.9-7.9 HA LEU 69 - QG2 THR 107 far 0 85 0 - 6.1-9.8 HA GLN 25 - QG2 THR 107 far 0 68 0 - 7.2-12.3 HA LYS 114 - QG2 THR 107 far 0 87 0 - 8.1-10.5 HA MET 113 - QG2 THR 107 far 0 87 0 - 8.3-9.7 HB3 SER 100 - QG2 THR 107 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3462 from cnoeabs.peaks (1.22, 1.22, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 107 + QG2 THR 107 OK 100 100 - 100 Peak 3463 from cnoeabs.peaks (8.51, 1.22, 21.95 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + QG2 THR 107 OK 100 100 100 100 1.7-3.0 7270=92, 7269/2.1=74...(23) H GLN 111 + QG2 THR 107 OK 86 87 100 99 2.9-4.4 4.6/9286=43, 4.7/9254=43...(20) Violated in 0 structures by 0.00 A. Peak 3464 from cnoeabs.peaks (8.51, 3.72, 57.78 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HA LEU 108 OK 100 100 100 100 2.7-2.8 2.8=100 H GLN 111 + HA LEU 108 OK 86 87 100 99 3.3-4.3 4.7/10220=41...(22) Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (3.72, 3.72, 57.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 108 + HA LEU 108 OK 100 100 - 100 Peak 3466 from cnoeabs.peaks (0.93, 3.72, 57.78 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.2-2.7 3.0=100 QG2 ILE 91 + HA LEU 108 OK 32 100 40 80 4.5-8.9 3487/3.0=25, 3495/3.7=21...(15) HB2 LEU 64 - HA LEU 108 poor 19 97 20 - 3.5-6.5 QG2 VAL 63 - HA LEU 108 far 0 100 0 - 6.4-10.5 QG1 VAL 63 - HA LEU 108 far 0 78 0 - 6.5-11.1 QG1 VAL 53 - HA LEU 108 far 0 76 0 - 7.9-10.4 QD2 LEU 29 - HA LEU 108 far 0 93 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (1.19, 3.72, 57.78 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 108 + HA LEU 108 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 71 83 90 95 1.6-6.5 2.1/10224=33...(27) QD1 LEU 26 - HA LEU 108 far 0 99 0 - 6.4-11.0 HG13 ILE 56 - HA LEU 108 far 0 93 0 - 7.0-11.5 HB2 LEU 72 - HA LEU 108 far 0 83 0 - 7.9-12.6 HG12 ILE 56 - HA LEU 108 far 0 92 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (1.61, 3.72, 57.78 ppm; 4.17 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.5-4.3 3.7=100 HB3 LEU 64 + HA LEU 108 OK 58 98 65 92 4.3-6.6 3.1/8369=32...(23) HB2 LEU 97 - HA LEU 108 far 15 100 15 - 4.0-10.6 HG3 ARG 109 - HA LEU 108 far 9 60 15 - 5.2-7.8 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 8.8-13.7 HD2 LYS 24 - HA LEU 108 far 0 81 0 - 9.6-19.1 HB2 LEU 87 - HA LEU 108 far 0 99 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (0.73, 3.72, 57.78 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 99 100 100 99 2.3-4.1 4.0=62, 3503/3.0=53...(26) QD1 LEU 108 + HA LEU 108 OK 90 90 100 99 3.1-3.8 3.8=72, 2.1/3502=47...(26) QG2 VAL 73 - HA LEU 108 far 0 71 0 - 5.1-8.0 QD1 ILE 136 - HA LEU 108 far 0 68 0 - 6.4-10.1 QD2 LEU 87 - HA LEU 108 far 0 81 0 - 7.6-13.1 QD1 LEU 72 - HA LEU 108 far 0 65 0 - 8.2-11.9 QD1 LEU 87 - HA LEU 108 far 0 78 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3470 from cnoeabs.peaks (0.75, 3.72, 57.78 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HA LEU 108 OK 100 100 100 100 3.1-3.8 3.8=71, 2.1/3502=47...(28) QD2 LEU 108 + HA LEU 108 OK 90 90 100 99 2.3-4.1 4.0=62, 3503/3.0=45...(27) QG2 VAL 73 - HA LEU 108 far 0 98 0 - 5.1-8.0 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 6.4-10.1 QD2 LEU 72 - HA LEU 108 far 0 92 0 - 6.7-11.9 QD1 LEU 72 - HA LEU 108 far 0 97 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (7.34, 3.72, 57.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HA LEU 108 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (8.53, 3.72, 57.78 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA LEU 108 OK 100 100 100 100 3.3-4.3 4.7/10220=56...(24) H LEU 108 + HA LEU 108 OK 87 87 100 100 2.7-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (2.00, 3.72, 57.78 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.99: * HB2 GLN 111 + HA LEU 108 OK 96 100 100 96 2.3-5.4 3.0/10220=49...(21) QE MET 59 + HA LEU 108 OK 76 99 80 96 1.5-6.3 10403=42, 10408/3.8=39...(20) QE MET 113 - HA LEU 108 poor 20 100 20 - 5.2-9.1 QE MET 11 - HA LEU 108 far 0 100 0 - 5.8-18.1 HB VAL 63 - HA LEU 108 far 0 99 0 - 9.6-12.7 Violated in 1 structures by 0.02 A. Peak 3474 from cnoeabs.peaks (1.90, 3.72, 57.78 ppm; 4.56 A): 2 out of 11 assignments used, quality = 0.99: * HB3 GLN 111 + HA LEU 108 OK 96 100 100 96 3.0-4.9 3.0/10220=57...(17) HB3 LEU 69 + HA LEU 108 OK 78 99 80 98 3.1-7.7 3.2/10224=43...(32) HB2 MET 59 - HA LEU 108 far 4 81 5 - 5.5-10.8 HB2 LYS 24 - HA LEU 108 far 0 100 0 - 6.7-17.5 HG13 ILE 83 - HA LEU 108 far 0 90 0 - 6.8-8.4 HB ILE 101 - HA LEU 108 far 0 100 0 - 7.6-11.8 QE MET 68 - HA LEU 108 far 0 98 0 - 8.9-12.4 HG3 PRO 12 - HA LEU 108 far 0 71 0 - 9.3-20.6 HG2 PRO 12 - HA LEU 108 far 0 63 0 - 9.5-19.9 HB2 LYS 86 - HA LEU 108 far 0 87 0 - 9.7-12.6 HB3 LYS 93 - HA LEU 108 far 0 99 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (8.51, 0.93, 41.53 ppm; 5.30 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 108 + HB2 LEU 108 OK 100 100 100 100 3.4-3.6 3.6=100 H GLN 111 + HB2 LEU 108 OK 83 87 100 95 5.3-6.3 3464/3.0=37, 3485/1.8=37...(12) H VAL 80 - HB2 LEU 108 far 0 83 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3477 from cnoeabs.peaks (3.72, 0.93, 41.53 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.2-2.7 3.0=100 HA ILE 91 - HB2 LEU 108 far 8 83 10 - 5.9-9.8 HA THR 107 - HB2 LEU 108 far 0 97 0 - 6.5-6.6 HA ILE 136 - HB2 LEU 108 far 0 93 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3478 from cnoeabs.peaks (0.93, 0.93, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 108 + HB2 LEU 108 OK 100 100 - 100 Peak 3479 from cnoeabs.peaks (1.19, 0.93, 41.53 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB2 LEU 108 OK 78 83 95 99 1.8-5.6 9894=33, 3504/3.2=28...(36) HB2 LEU 72 - HB2 LEU 108 far 0 83 0 - 6.1-10.7 QD1 LEU 26 - HB2 LEU 108 far 0 99 0 - 6.4-11.7 HG2 LYS 76 - HB2 LEU 108 far 0 78 0 - 8.4-13.1 HG13 ILE 56 - HB2 LEU 108 far 0 93 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 3480 from cnoeabs.peaks (1.61, 0.93, 41.53 ppm; 5.10 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 64 + HB2 LEU 108 OK 39 98 40 99 2.7-8.2 3489/1.8=32, 3468/3.0=30...(29) HB2 LEU 97 - HB2 LEU 108 poor 20 100 20 - 2.7-10.5 HG3 ARG 109 - HB2 LEU 108 poor 18 60 30 - 4.3-7.8 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 7.5-12.7 HB2 LEU 87 - HB2 LEU 108 far 0 99 0 - 7.6-12.1 HD2 LYS 24 - HB2 LEU 108 far 0 81 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 3481 from cnoeabs.peaks (0.73, 0.93, 41.53 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.9-2.7 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 90 90 100 100 2.1-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 56 71 90 88 3.5-6.7 2.1/8588=28...(19) QD2 LEU 87 - HB2 LEU 108 far 8 81 10 - 5.6-11.9 QD1 ILE 136 - HB2 LEU 108 far 0 68 0 - 6.3-9.8 QD1 LEU 72 - HB2 LEU 108 far 0 65 0 - 6.8-10.2 QD1 LEU 87 - HB2 LEU 108 far 0 78 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 3482 from cnoeabs.peaks (0.75, 0.93, 41.53 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 90 90 100 100 1.9-2.7 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 81 98 90 92 3.5-6.7 8555/10547=32...(19) QD2 LEU 72 - HB2 LEU 108 far 9 92 10 - 5.5-10.3 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 6.3-9.8 QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (8.51, 1.19, 41.53 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.1-3.1 3.6=100 H GLN 111 + HB3 LEU 108 OK 84 87 100 97 5.4-6.3 3464/3.0=38, 3476/1.8=37...(17) Violated in 0 structures by 0.00 A. Peak 3486 from cnoeabs.peaks (3.72, 1.19, 41.53 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 107 + HB3 LEU 108 OK 63 97 65 99 5.6-6.3 7285/4.4=25, 3502/3.2=25...(31) HA ILE 91 - HB3 LEU 108 far 0 83 0 - 6.2-10.1 HA ILE 136 - HB3 LEU 108 far 0 93 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (0.93, 1.19, 41.53 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 91 + HB3 LEU 108 OK 82 100 85 96 3.6-8.0 3495/3.0=26, ~2957=22...(36) HB2 LEU 64 - HB3 LEU 108 far 15 97 15 - 3.6-9.0 QG2 VAL 63 - HB3 LEU 108 far 0 100 0 - 6.6-12.3 QG1 VAL 63 - HB3 LEU 108 far 0 78 0 - 6.9-13.0 QD2 LEU 29 - HB3 LEU 108 far 0 93 0 - 7.1-15.1 QG1 VAL 53 - HB3 LEU 108 far 0 76 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3488 from cnoeabs.peaks (1.19, 1.19, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 108 + HB3 LEU 108 OK 100 100 - 100 Peak 3489 from cnoeabs.peaks (1.61, 1.19, 41.53 ppm; 4.15 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 64 + HB3 LEU 108 OK 60 98 65 95 3.2-8.8 3468/3.0=22, ~11018=16...(33) HB2 LEU 97 - HB3 LEU 108 poor 20 100 30 65 2.4-11.0 3513/3.2=19, ~10172=10...(20) HG3 ARG 109 - HB3 LEU 108 poor 12 60 20 - 3.1-8.7 HB2 LEU 87 - HB3 LEU 108 far 0 99 0 - 7.5-12.4 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 8.9-14.2 HB3 LEU 26 - HB3 LEU 108 far 0 63 0 - 9.5-17.1 HD2 LYS 24 - HB3 LEU 108 far 0 81 0 - 9.8-21.7 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (0.73, 1.19, 41.53 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 90 90 100 100 2.0-3.1 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 48 71 90 75 4.4-7.9 ~8588=22, 3481/1.8=22...(15) QD2 LEU 87 - HB3 LEU 108 far 12 81 15 - 5.6-11.8 QD1 ILE 136 - HB3 LEU 108 far 0 68 0 - 6.2-11.1 QD1 LEU 87 - HB3 LEU 108 far 0 78 0 - 6.9-11.4 QD1 LEU 72 - HB3 LEU 108 far 0 65 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (0.75, 1.19, 41.53 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-3.1 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 90 90 100 100 2.0-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 68 98 90 77 4.4-7.9 3482/1.8=23, ~8588=19...(16) QD2 LEU 72 - HB3 LEU 108 far 9 92 10 - 5.5-11.2 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 6.2-11.1 QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 3492 from cnoeabs.peaks (7.34, 1.19, 41.53 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + HB3 LEU 108 OK 100 100 100 100 2.4-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (8.51, 1.61, 26.57 ppm; 4.00 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 108 + HG LEU 108 OK 100 100 100 100 2.0-4.2 3509/2.1=72, 3501/2.1=51...(23) H LYS 48 + HG3 ARG 49 OK 75 92 95 86 4.2-5.6 6451/1274=46, 7274=21...(13) H MET 46 + HG3 ARG 49 OK 36 55 65 99 4.4-6.5 2.9/11505=50, ~11506=38...(18) H GLN 111 - HG LEU 108 far 4 87 5 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (3.72, 1.61, 26.57 ppm; 4.81 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.5-4.3 3.7=100 HA THR 107 + HG LEU 108 OK 39 97 40 99 5.4-7.5 3.6/3493=34, 3.0/9239=33...(22) HA ILE 91 + HG LEU 108 OK 24 83 30 97 5.4-9.1 3.2/3495=36, ~9265=21...(26) HA ILE 136 - HG LEU 108 far 0 93 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (0.93, 1.61, 26.57 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 91 + HG LEU 108 OK 81 100 85 95 3.4-6.4 3487/3.0=24, 3503/2.1=19...(35) HB2 LEU 64 - HG LEU 108 far 5 97 5 - 4.9-9.2 QG1 VAL 53 - HG3 ARG 49 far 0 65 0 - 5.9-10.8 QD2 LEU 29 - HG LEU 108 far 0 93 0 - 7.7-14.4 QG2 VAL 63 - HG LEU 108 far 0 100 0 - 7.7-11.0 QG1 VAL 63 - HG LEU 108 far 0 78 0 - 7.9-12.7 QG1 VAL 53 - HG LEU 108 far 0 76 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (1.19, 1.61, 26.57 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 69 + HG LEU 108 OK 62 83 80 94 2.1-6.1 3504/2.1=33, 9894/3.0=24...(27) HB2 LEU 72 - HG LEU 108 far 0 83 0 - 6.2-10.2 QD1 LEU 26 - HG LEU 108 far 0 99 0 - 6.7-13.3 HG2 LYS 76 - HG LEU 108 far 0 78 0 - 8.1-11.3 HG13 ILE 56 - HG LEU 108 far 0 93 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 3497 from cnoeabs.peaks (1.61, 1.61, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 108 + HG LEU 108 OK 100 100 - 100 HG3 ARG 49 + HG3 ARG 49 OK 90 90 - 100 Peak 3498 from cnoeabs.peaks (0.73, 1.61, 26.57 ppm; 2.86 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 108 + HG LEU 108 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 poor 14 71 20 - 3.8-7.2 QD2 LEU 87 - HG LEU 108 far 0 81 0 - 5.1-10.3 QD1 LEU 72 - HG LEU 108 far 0 65 0 - 6.9-9.8 QD1 LEU 87 - HG LEU 108 far 0 78 0 - 7.1-10.5 QD1 ILE 136 - HG3 ARG 49 far 0 58 0 - 7.1-11.1 QD1 ILE 136 - HG LEU 108 far 0 68 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (0.75, 1.61, 26.57 ppm; 3.02 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 + HG LEU 108 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 poor 10 98 25 41 3.8-7.2 3482/3.0=9, 3491/3.0=8...(9) QD2 LEU 72 - HG LEU 108 far 0 92 0 - 5.5-10.6 QD1 LEU 72 - HG LEU 108 far 0 97 0 - 6.9-9.8 QD1 ILE 136 - HG3 ARG 49 far 0 87 0 - 7.1-11.1 QD1 ILE 136 - HG LEU 108 far 0 97 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3500 from cnoeabs.peaks (7.34, 1.61, 26.57 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + HG LEU 108 OK 100 100 100 100 1.8-4.8 7286/3.0=89...(15) QD PHE 43 - HG3 ARG 49 far 0 90 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (8.51, 0.73, 23.80 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 108 + QD2 LEU 108 OK 100 100 100 100 1.4-4.1 3509/2.1=70, 3.6/3503=55...(23) H GLN 111 + QD2 LEU 108 OK 43 87 65 76 4.5-7.0 3464/4.0=18...(13) H VAL 80 - QD2 LEU 108 far 0 83 0 - 9.0-11.4 Violated in 2 structures by 0.01 A. Peak 3502 from cnoeabs.peaks (3.72, 0.73, 23.80 ppm; 2.91 A): 2 out of 5 assignments used, quality = 0.98: * HA LEU 108 + QD2 LEU 108 OK 97 100 100 97 2.3-4.1 3.0/3503=40, 4.0=39...(25) HA THR 107 + QD2 LEU 108 OK 45 97 55 84 3.7-6.8 3.6/3501=19, 3.2/9246=15...(24) HA ILE 91 - QD2 LEU 108 poor 19 83 30 76 3.8-7.7 3.0/9265=12...(29) HA ILE 136 - QD2 LEU 108 far 0 93 0 - 7.0-11.2 HB THR 74 - QD2 LEU 108 far 0 99 0 - 9.4-12.2 Violated in 19 structures by 0.30 A. Peak 3503 from cnoeabs.peaks (0.93, 0.73, 23.80 ppm; 2.61 A): 2 out of 7 assignments used, quality = 0.97: * HB2 LEU 108 + QD2 LEU 108 OK 96 100 100 96 1.9-2.7 3.2=56, 1.8/3504=35...(29) QG2 ILE 91 + QD2 LEU 108 OK 26 100 30 85 1.6-5.6 8998/10226=19...(26) HB2 LEU 64 - QD2 LEU 108 far 0 97 0 - 4.4-7.8 QG1 VAL 63 - QD2 LEU 108 far 0 78 0 - 6.8-11.0 QD2 LEU 29 - QD2 LEU 108 far 0 93 0 - 6.9-13.2 QG2 VAL 63 - QD2 LEU 108 far 0 100 0 - 7.2-9.6 QG1 VAL 53 - QD2 LEU 108 far 0 76 0 - 8.0-11.6 Violated in 4 structures by 0.01 A. Peak 3504 from cnoeabs.peaks (1.19, 0.73, 23.80 ppm; 2.80 A): 2 out of 7 assignments used, quality = 0.99: * HB3 LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.0-3.2 3.2=70, 1.8/3503=56...(25) QD1 LEU 69 + QD2 LEU 108 OK 61 83 85 86 1.6-5.5 8473=27, 2.1/8477=19...(29) HB2 LEU 72 - QD2 LEU 108 far 8 83 10 - 4.0-9.5 QD1 LEU 26 - QD2 LEU 108 far 0 99 0 - 4.7-11.5 HG2 LYS 76 - QD2 LEU 108 far 0 78 0 - 6.8-9.5 HG13 ILE 56 - QD2 LEU 108 far 0 93 0 - 9.0-12.4 HG12 ILE 56 - QD2 LEU 108 far 0 92 0 - 9.4-12.6 Violated in 13 structures by 0.14 A. Peak 3505 from cnoeabs.peaks (1.61, 0.73, 23.80 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 - QD2 LEU 108 far 10 100 10 - 2.9-8.3 HB3 LEU 64 - QD2 LEU 108 far 10 98 10 - 4.4-7.0 HG3 ARG 109 - QD2 LEU 108 poor 7 60 35 35 4.0-8.0 4.3/10225=19, 3.9/9271=6...(6) HD2 LYS 24 - QD2 LEU 108 far 0 81 0 - 6.1-16.2 HB2 LEU 87 - QD2 LEU 108 far 0 99 0 - 6.4-9.7 HG3 ARG 144 - QD2 LEU 108 far 0 98 0 - 7.4-19.2 HB3 LEU 26 - QD2 LEU 108 far 0 63 0 - 7.4-14.3 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 7.7-11.3 HG2 ARG 144 - QD2 LEU 108 far 0 100 0 - 8.8-17.9 Violated in 0 structures by 0.00 A. Peak 3506 from cnoeabs.peaks (0.73, 0.73, 23.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 108 + QD2 LEU 108 OK 100 100 - 100 Peak 3507 from cnoeabs.peaks (0.75, 0.73, 23.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 108 + QD2 LEU 108 OK 90 90 - 100 Reference assignment not found: QD1 LEU 108 - QD2 LEU 108 Peak 3509 from cnoeabs.peaks (8.51, 0.75, 26.39 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 108 + QD1 LEU 108 OK 100 100 100 100 1.3-4.0 4.4=72, 3501/2.1=50...(27) H GLN 111 - QD1 LEU 108 far 9 87 10 - 5.1-7.0 H LEU 108 - QD1 LEU 72 far 0 89 0 - 8.9-12.4 H VAL 80 - QD1 LEU 108 far 0 83 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (3.72, 0.75, 26.39 ppm; 3.34 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 108 + QD1 LEU 108 OK 99 100 100 99 3.1-3.8 3.8=69, 3502/2.1=46...(28) HA ILE 91 + QD1 LEU 72 OK 66 68 100 97 1.5-4.2 2987/8541=33, 8962=26...(37) HA THR 107 + QD1 LEU 108 OK 60 97 65 96 4.3-6.5 3.6/3509=37, 3502/2.1=21...(28) HA ILE 91 - QD1 LEU 108 far 4 83 5 - 4.3-7.7 HB THR 74 - QD1 LEU 72 far 0 87 0 - 5.7-8.7 QA GLY 2 - QD1 LEU 72 far 0 52 0 - 6.7-32.8 HA ILE 136 - QD1 LEU 108 far 0 93 0 - 7.8-11.6 HA LEU 108 - QD1 LEU 72 far 0 89 0 - 8.2-11.9 Violated in 1 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (0.93, 0.75, 26.39 ppm; 2.65 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 108 + QD1 LEU 108 OK 97 100 100 97 2.1-3.2 3.2=58, 3503/2.1=46...(27) QG2 ILE 91 + QD1 LEU 72 OK 86 89 100 97 2.6-4.1 8970=38, 2989/8541=27...(46) QG2 ILE 91 + QD1 LEU 108 OK 31 100 35 90 3.5-6.0 8998/9914=20...(28) HB2 LEU 64 - QD1 LEU 108 far 10 97 10 - 3.6-7.3 QD2 LEU 29 - QD1 LEU 72 far 0 78 0 - 4.2-8.9 QG2 VAL 63 - QD1 LEU 108 far 0 100 0 - 5.7-9.7 QD2 LEU 29 - QD1 LEU 108 far 0 93 0 - 6.5-12.4 HB2 LEU 108 - QD1 LEU 72 far 0 89 0 - 6.8-10.2 QG1 VAL 63 - QD1 LEU 108 far 0 78 0 - 7.4-10.0 QG2 VAL 63 - QD1 LEU 72 far 0 89 0 - 8.1-12.5 QG1 VAL 63 - QD1 LEU 72 far 0 63 0 - 8.2-11.6 HB2 LEU 64 - QD1 LEU 72 far 0 84 0 - 8.2-12.4 QG1 VAL 53 - QD1 LEU 108 far 0 76 0 - 9.0-10.7 Violated in 15 structures by 0.17 A. Peak 3512 from cnoeabs.peaks (1.19, 0.75, 26.39 ppm; 2.97 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 99 100 100 99 2.0-3.1 3.2=81, 3504/2.1=41...(27) HB2 LEU 72 + QD1 LEU 72 OK 67 68 100 100 2.0-3.2 3.1=84, 3.4/2149=27...(41) QD1 LEU 69 + QD1 LEU 108 OK 61 83 80 92 2.5-5.8 3504/2.1=25, 8473=19...(32) HG2 LYS 76 - QD1 LEU 72 far 6 63 10 - 3.6-5.8 QD1 LEU 69 - QD1 LEU 72 far 0 68 0 - 4.6-8.0 QD1 LEU 26 - QD1 LEU 72 far 0 86 0 - 4.8-10.2 HB2 LEU 72 - QD1 LEU 108 far 0 83 0 - 5.2-9.0 QD1 LEU 26 - QD1 LEU 108 far 0 99 0 - 6.9-10.6 HG2 LYS 76 - QD1 LEU 108 far 0 78 0 - 7.2-10.2 HB3 LEU 108 - QD1 LEU 72 far 0 89 0 - 7.5-10.8 HG13 ILE 56 - QD1 LEU 108 far 0 93 0 - 7.9-12.3 HG12 ILE 56 - QD1 LEU 108 far 0 92 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (1.61, 0.75, 26.39 ppm; 2.90 A): 3 out of 19 assignments used, quality = 1.00: * HG LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 + QD1 LEU 108 OK 31 100 50 62 2.0-7.4 9109/9259=16...(17) HB3 LEU 64 + QD1 LEU 108 OK 20 98 35 59 2.9-6.6 3489/3.2=9, 3468/3.8=9...(24) HD2 LYS 24 - QD1 LEU 72 far 7 66 10 - 3.8-16.4 HG3 ARG 109 - QD1 LEU 108 far 6 60 10 - 4.0-7.3 HB3 LEU 26 - QD1 LEU 72 far 0 50 0 - 5.9-12.5 HB2 LEU 87 - QD1 LEU 72 far 0 85 0 - 6.8-10.8 HB2 LEU 87 - QD1 LEU 108 far 0 99 0 - 6.9-9.8 HG LEU 108 - QD1 LEU 72 far 0 89 0 - 6.9-9.8 HD2 LYS 24 - QD1 LEU 108 far 0 81 0 - 7.1-17.8 HB2 LEU 79 - QD1 LEU 72 far 0 81 0 - 7.3-10.7 HG3 LYS 34 - QD1 LEU 72 far 0 66 0 - 7.9-16.7 HB2 LEU 97 - QD1 LEU 72 far 0 89 0 - 8.2-11.7 HB3 LEU 64 - QD1 LEU 72 far 0 85 0 - 8.6-11.7 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 9.0-11.5 HB3 LEU 26 - QD1 LEU 108 far 0 63 0 - 9.5-13.9 HG3 ARG 144 - QD1 LEU 108 far 0 98 0 - 9.5-18.7 HD2 LYS 61 - QD1 LEU 108 far 0 93 0 - 9.7-14.1 HD3 LYS 61 - QD1 LEU 108 far 0 93 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (0.73, 0.75, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 108 + QD1 LEU 108 OK 90 90 - 100 QD1 LEU 72 + QD1 LEU 72 OK 52 52 - 100 Reference assignment not found: QD2 LEU 108 - QD1 LEU 108 Peak 3515 from cnoeabs.peaks (0.75, 0.75, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 108 + QD1 LEU 108 OK 100 100 - 100 QD1 LEU 72 + QD1 LEU 72 OK 82 82 - 100 Peak 3517 from cnoeabs.peaks (7.34, 3.61, 60.23 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + HA ARG 109 OK 100 100 100 100 2.7-2.9 2.9=100 H GLU 81 - HA ARG 109 far 0 93 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (3.61, 3.61, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HA ARG 109 OK 100 100 - 100 Peak 3519 from cnoeabs.peaks (1.38, 3.61, 60.23 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.2-2.6 3.0=100 HB VAL 82 + HA ARG 109 OK 24 98 30 81 4.7-7.5 3531=17, ~2487=15...(18) HG LEU 132 - HA ARG 109 far 5 100 5 - 5.2-8.4 HD2 LYS 114 - HA ARG 109 far 0 65 0 - 6.0-11.1 HB2 LEU 69 - HA ARG 109 far 0 100 0 - 6.6-9.8 HG LEU 116 - HA ARG 109 far 0 78 0 - 7.2-10.4 HG2 LYS 86 - HA ARG 109 far 0 97 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (1.72, 3.61, 60.23 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 6.1-8.9 HB3 LEU 95 - HA ARG 109 far 0 85 0 - 6.3-15.3 HG3 ARG 140 - HA ARG 109 far 0 87 0 - 7.2-10.9 HB3 ARG 144 - HA ARG 109 far 0 99 0 - 8.0-18.7 HG LEU 66 - HA ARG 109 far 0 100 0 - 8.5-13.1 HB3 GLU 81 - HA ARG 109 far 0 100 0 - 9.1-12.8 HB2 GLU 81 - HA ARG 109 far 0 89 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (1.56, 3.61, 60.23 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-4.2 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 2.5-4.2 3.9=100 HG2 ARG 145 - HA ARG 109 far 10 99 10 - 5.0-22.0 HG3 ARG 145 - HA ARG 109 far 0 100 0 - 5.9-21.0 HB3 LEU 79 - HA ARG 109 far 0 95 0 - 6.4-10.2 HB2 LEU 66 - HA ARG 109 far 0 99 0 - 9.8-12.8 HB2 LEU 126 - HA ARG 109 far 0 99 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 3522 from cnoeabs.peaks (1.58, 3.61, 60.23 ppm; 4.27 A): 3 out of 11 assignments used, quality = 1.00: * HG3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-4.2 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-4.2 3.9=100 HG LEU 108 + HA ARG 109 OK 37 60 65 94 3.7-6.5 ~10225=37, ~7286=33...(13) HG2 ARG 145 - HA ARG 109 far 10 97 10 - 5.0-22.0 HG3 ARG 145 - HA ARG 109 far 0 96 0 - 5.9-21.0 HB3 LEU 79 - HA ARG 109 far 0 60 0 - 6.4-10.2 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 6.4-9.9 HB2 LEU 97 - HA ARG 109 far 0 65 0 - 7.3-14.9 HB2 LEU 66 - HA ARG 109 far 0 99 0 - 9.8-12.8 HG2 ARG 144 - HA ARG 109 far 0 73 0 - 10.0-19.5 HB2 LEU 126 - HA ARG 109 far 0 97 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (3.11, 3.61, 60.23 ppm; 5.82 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.1-4.9 5.2=100 HA ALA 105 + HA ARG 109 OK 96 100 100 96 4.2-6.9 ~10207=64, 10205/2.9=60...(12) HA LEU 79 + HA ARG 109 OK 62 97 70 92 5.7-8.9 3.8/8728=71, 4.0/9271=47...(6) HA VAL 80 + HA ARG 109 OK 32 78 65 63 6.3-8.5 8742/9272=38...(4) HD3 ARG 145 - HA ARG 109 poor 20 100 20 - 5.2-22.9 HD2 ARG 145 - HA ARG 109 poor 16 100 30 51 5.5-22.3 3.0/3550=5, 3569/3.0=4...(28) HB3 PHE 106 - HA ARG 109 far 10 97 10 - 7.3-8.3 HB3 ASN 96 - HA ARG 109 far 0 100 0 - 8.0-19.2 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (3.30, 3.61, 60.23 ppm; 6.05 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.1-4.5 5.2=100 HB2 TRP 88 + HA ARG 109 OK 83 100 85 98 5.5-7.9 5.3/10531=56...(13) Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (7.82, 3.61, 60.23 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + HA ARG 109 OK 100 100 100 100 3.3-3.6 3.6=100 H ALA 135 - HA ARG 109 far 0 60 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (9.19, 3.61, 60.23 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA ARG 109 OK 100 100 100 100 3.7-5.1 7354=100, 7317/3.6=64...(19) Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (3.25, 3.61, 60.23 ppm; 5.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA ARG 109 OK 100 100 100 100 2.8-6.1 7366/7354=87...(11) Violated in 1 structures by 0.02 A. Peak 3528 from cnoeabs.peaks (3.41, 3.61, 60.23 ppm; 5.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HA ARG 109 OK 100 100 100 100 2.8-5.9 7367/7354=89...(16) HA THR 74 - HA ARG 109 far 0 98 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (3.96, 1.38, 29.64 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 3.3-5.2 3428=100, 7281/7292=99...(32) HA LYS 86 + HB2 ARG 109 OK 60 68 100 88 4.7-7.7 3.0/10728=37...(10) HA LYS 86 + HB VAL 82 OK 32 32 100 100 4.5-6.6 ~8871=85, 8825/2.1=68...(15) HA PHE 106 - HB VAL 82 far 6 58 10 - 8.2-12.3 HB3 SER 127 - HB VAL 82 far 1 28 5 - 8.0-11.6 HB3 SER 103 - HB2 ARG 109 far 0 100 0 - 8.6-11.8 HA GLU 75 - HB VAL 82 far 0 43 0 - 8.7-11.0 HA3 GLY 143 - HB2 ARG 109 far 0 93 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (7.34, 1.38, 29.64 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-3.6 7292=100, 7293/1.8=85...(18) H GLU 81 + HB VAL 82 OK 49 49 100 99 4.4-5.1 3.4/6894=54, 8776/2.1=54...(19) H GLY 77 - HB VAL 82 far 0 47 0 - 5.7-7.3 H ARG 109 - HB VAL 82 far 0 58 0 - 5.9-9.9 H GLU 81 - HB2 ARG 109 far 0 93 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (3.61, 1.38, 29.64 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-2.6 3.0=100 HA ARG 109 + HB VAL 82 OK 39 58 75 91 4.7-7.5 3519=23, ~2487=22...(20) Violated in 0 structures by 0.00 A. Peak 3532 from cnoeabs.peaks (1.38, 1.38, 29.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 109 + HB2 ARG 109 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 54 54 - 100 Peak 3533 from cnoeabs.peaks (1.72, 1.38, 29.64 ppm; 3.35 A): 2 out of 15 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 81 + HB VAL 82 OK 22 45 50 96 4.4-6.1 11010/2.1=27...(25) HD2 LYS 86 - HB2 ARG 109 far 12 81 15 - 4.1-7.5 HB3 GLU 81 - HB VAL 82 poor 11 56 20 - 4.6-6.7 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 5.0-10.5 HB3 ARG 109 - HB VAL 82 far 0 58 0 - 5.4-9.8 HD2 LYS 86 - HB VAL 82 far 0 40 0 - 5.4-7.6 HB3 ARG 144 - HB2 ARG 109 far 0 99 0 - 6.2-19.0 HB3 LEU 95 - HB VAL 82 far 0 43 0 - 7.1-14.9 HB2 LYS 85 - HB VAL 82 far 0 38 0 - 7.2-8.1 HB3 LEU 95 - HB2 ARG 109 far 0 85 0 - 8.6-17.3 HG3 ARG 89 - HB2 ARG 109 far 0 100 0 - 9.0-13.8 HB3 GLU 81 - HB2 ARG 109 far 0 100 0 - 9.0-13.1 HB2 GLU 81 - HB2 ARG 109 far 0 89 0 - 9.5-12.1 HG3 ARG 89 - HB VAL 82 far 0 57 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3534 from cnoeabs.peaks (1.56, 1.38, 29.64 ppm; 4.57 A): 3 out of 13 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HB3 LEU 79 + HB VAL 82 OK 28 50 55 100 5.0-6.8 3.0/2364=70, ~10006=47...(27) HG3 ARG 145 - HB2 ARG 109 poor 20 100 20 - 4.1-20.3 HD2 LYS 85 - HB VAL 82 poor 17 57 30 - 4.8-7.7 HG2 ARG 145 - HB2 ARG 109 poor 10 99 25 41 3.9-20.5 3551=5, 9234/3428=4...(17) HD3 LYS 85 - HB VAL 82 poor 10 51 20 - 5.0-8.1 HG2 ARG 109 - HB VAL 82 far 3 58 5 - 5.4-10.0 HG3 ARG 109 - HB VAL 82 far 2 47 5 - 5.3-9.6 HB2 LEU 126 - HB VAL 82 far 0 56 0 - 7.4-10.9 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 7.7-11.5 HG2 ARG 145 - HB VAL 82 far 0 56 0 - 9.4-25.3 HG3 ARG 145 - HB VAL 82 far 0 57 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (1.58, 1.38, 29.64 ppm; 4.43 A): 2 out of 20 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HB2 LEU 79 - HB VAL 82 poor 16 45 35 - 5.0-6.6 HG3 ARG 145 - HB2 ARG 109 far 14 96 15 - 4.1-20.3 HB3 LEU 79 - HB VAL 82 poor 13 28 45 - 5.0-6.8 HG LEU 108 - HB2 ARG 109 poor 12 60 35 58 3.9-8.1 7288/7292=24, ~9271=11...(9) HD2 LYS 85 - HB VAL 82 poor 10 51 20 - 4.8-7.7 HG2 ARG 145 - HB2 ARG 109 poor 9 97 25 38 3.9-20.5 3551=4, 9234/3428=4...(17) HD3 LYS 85 - HB VAL 82 far 6 57 10 - 5.0-8.1 HG3 ARG 109 - HB VAL 82 far 3 58 5 - 5.3-9.6 HG2 ARG 109 - HB VAL 82 far 2 47 5 - 5.4-10.0 HG LEU 108 - HB VAL 82 far 1 28 5 - 5.9-9.1 HB2 LEU 126 - HB VAL 82 far 0 53 0 - 7.4-10.9 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 7.7-11.5 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 7.9-11.4 HG2 ARG 144 - HB2 ARG 109 far 0 73 0 - 8.0-19.6 HB2 LEU 97 - HB2 ARG 109 far 0 65 0 - 8.4-16.6 HG2 ARG 145 - HB VAL 82 far 0 53 0 - 9.4-25.3 HB2 LEU 97 - HB VAL 82 far 0 31 0 - 9.6-15.9 HG3 ARG 145 - HB VAL 82 far 0 51 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (3.11, 1.38, 29.64 ppm; 4.26 A): 4 out of 14 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.0-3.8 3.6=100 HA LEU 79 + HB VAL 82 OK 52 52 100 100 2.8-4.3 2364=92, 10006/2.1=78...(17) HA ALA 105 + HB2 ARG 109 OK 32 100 45 72 3.2-7.0 10205/4.0=25...(15) HA VAL 80 + HB VAL 82 OK 29 38 85 90 5.2-6.1 4.8/2364=40...(14) HD2 ARG 145 - HB2 ARG 109 poor 20 100 20 - 4.5-20.9 HD3 ARG 145 - HB2 ARG 109 far 15 100 15 - 3.6-21.6 HB3 PHE 106 - HB2 ARG 109 far 10 97 10 - 5.4-7.0 HD2 ARG 109 - HB VAL 82 far 3 58 5 - 5.7-9.5 HA VAL 80 - HB2 ARG 109 far 0 78 0 - 5.8-9.1 HA LEU 79 - HB2 ARG 109 far 0 97 0 - 6.8-10.2 HA ALA 105 - HB VAL 82 far 0 57 0 - 6.9-8.8 HD3 ARG 145 - HB VAL 82 far 0 57 0 - 9.0-26.6 HB3 ASN 96 - HB2 ARG 109 far 0 100 0 - 9.0-21.0 HD2 ARG 145 - HB VAL 82 far 0 57 0 - 9.6-25.8 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (3.30, 1.38, 29.64 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.0-4.2 3.6=100 HB2 TRP 88 + HB2 ARG 109 OK 99 100 100 99 4.8-7.9 5.3/10066=44...(16) HB2 TRP 88 + HB VAL 82 OK 57 57 100 100 6.0-7.7 ~8826=87, ~8931=86...(17) HD3 ARG 109 + HB VAL 82 OK 43 58 85 87 6.0-8.6 10030/10025=30...(13) HD2 ARG 124 - HB VAL 82 far 0 57 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (7.82, 1.38, 29.64 ppm; 5.83 A): 1 out of 4 assignments used, quality = 1.00: * H THR 110 + HB2 ARG 109 OK 100 100 100 100 3.0-4.4 4.6=100 H ALA 135 - HB2 ARG 109 far 0 60 0 - 7.8-11.0 H THR 110 - HB VAL 82 far 0 58 0 - 8.0-11.0 H ALA 135 - HB VAL 82 far 0 28 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (3.96, 1.72, 29.64 ppm; 4.62 A): 1 out of 11 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 2.4-4.0 3429=72, 7281/7293=65...(28) HA LYS 86 - HB3 ARG 109 poor 16 68 50 48 4.9-8.2 ~10728=13, 8915/10556=10...(8) HB3 SER 127 - HB3 GLU 81 poor 13 32 40 - 4.7-8.7 HA LYS 48 - HB2 ARG 49 far 0 38 0 - 6.2-6.6 HA GLU 75 - HB2 GLU 81 far 0 29 0 - 7.1-9.2 HD3 PRO 129 - HB2 ARG 49 far 0 31 0 - 7.2-14.1 HB3 SER 103 - HB3 ARG 109 far 0 100 0 - 7.2-10.2 HA GLU 75 - HB3 GLU 81 far 0 48 0 - 7.5-10.1 HA LYS 86 - HB3 GLU 81 far 0 37 0 - 7.9-10.4 HA LYS 86 - HB2 GLU 81 far 0 21 0 - 8.3-9.8 HA3 GLY 143 - HB3 ARG 109 far 0 93 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (7.34, 1.72, 29.64 ppm; 4.68 A): 5 out of 6 assignments used, quality = 1.00: * H ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.1-3.3 4.0=100 H GLU 81 + HB3 GLU 81 OK 55 55 100 100 2.3-3.6 4.0=100 H GLY 77 + HB3 GLU 81 OK 50 53 95 100 3.9-6.3 ~8768=40, ~8773=39...(32) H GLU 81 + HB2 GLU 81 OK 33 33 100 100 2.1-2.7 4.0=100 H GLY 77 + HB2 GLU 81 OK 31 31 100 100 3.6-5.4 ~8768=40, ~8773=39...(34) H GLU 81 - HB3 ARG 109 far 0 93 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 3541 from cnoeabs.peaks (3.61, 1.72, 29.64 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.7-3.0 3.0=100 HA ARG 109 - HB3 GLU 81 far 0 65 0 - 9.1-12.8 HA ARG 109 - HB2 GLU 81 far 0 39 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (1.38, 1.72, 29.64 ppm; 3.03 A): 2 out of 18 assignments used, quality = 1.00: * HB2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 + HB2 ARG 49 OK 38 38 100 100 2.6-3.0 3.0=100 HB VAL 82 - HB2 GLU 81 poor 7 37 20 - 4.4-6.1 HB VAL 82 - HB3 GLU 81 far 0 61 0 - 4.6-6.7 HG LEU 132 - HB3 ARG 109 far 0 100 0 - 5.4-10.6 HB VAL 82 - HB3 ARG 109 far 0 98 0 - 5.4-9.8 HD2 LYS 114 - HB3 ARG 109 far 0 65 0 - 6.5-11.8 HG2 LYS 86 - HB3 ARG 109 far 0 97 0 - 6.9-11.1 HG LEU 132 - HB2 ARG 49 far 0 39 0 - 7.2-10.9 HD2 LYS 114 - HB2 ARG 49 far 0 20 0 - 8.1-12.7 HB2 LEU 69 - HB3 ARG 109 far 0 100 0 - 8.5-11.0 HG2 LYS 86 - HB3 GLU 81 far 0 60 0 - 8.9-11.2 HB2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.0-13.1 HG2 LYS 86 - HB2 GLU 81 far 0 36 0 - 9.3-11.3 HG LEU 116 - HB3 ARG 109 far 0 78 0 - 9.3-12.3 HB2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.5-12.1 HG LEU 132 - HB2 GLU 81 far 0 39 0 - 9.7-11.3 HG LEU 116 - HB2 ARG 49 far 0 25 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (1.72, 1.72, 29.64 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 109 + HB3 ARG 109 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 63 63 - 100 HB2 GLU 81 + HB2 GLU 81 OK 30 30 - 100 HB2 ARG 49 + HB2 ARG 49 OK 28 28 - 100 Peak 3544 from cnoeabs.peaks (1.56, 1.72, 29.64 ppm; 4.31 A): 6 out of 16 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 60 64 95 100 1.7-6.8 8786/3.0=31...(33) HD3 LYS 85 + HB3 GLU 81 OK 37 58 65 100 3.2-7.3 11570/3.0=30, ~10042=29...(32) HD2 LYS 85 + HB2 GLU 81 OK 35 39 90 100 3.3-6.7 8786/3.0=31...(42) HD3 LYS 85 + HB2 GLU 81 OK 26 35 75 100 4.2-8.0 11570/3.0=30, ~10042=29...(41) HG3 ARG 145 - HB3 ARG 109 poor 20 100 20 - 3.0-20.5 HG2 ARG 145 - HB3 ARG 109 poor 10 99 30 33 2.2-20.5 9234/3429=4, 3551/1.8=4...(13) HB2 LEU 126 - HB3 GLU 81 far 9 63 15 - 5.5-10.2 HB3 LEU 79 - HB2 GLU 81 poor 7 34 20 - 5.7-7.5 HB2 LEU 126 - HB2 GLU 81 lone 2 38 55 8 5.1-8.9 8778/4.0=6 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 6.1-8.6 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 8.8-12.8 HG3 ARG 124 - HB2 GLU 81 far 0 33 0 - 9.6-13.7 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.7-13.5 HG3 ARG 145 - HB2 ARG 49 far 0 38 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 3545 from cnoeabs.peaks (1.58, 1.72, 29.64 ppm; 4.37 A): 6 out of 22 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 55 58 95 100 1.7-6.8 11570/3.0=30, ~10042=30...(33) HD3 LYS 85 + HB3 GLU 81 OK 41 64 65 100 3.2-7.3 ~10042=30, 11570/3.0=28...(32) HD2 LYS 85 + HB2 GLU 81 OK 31 35 90 100 3.3-6.7 11570/3.0=30, ~10042=30...(42) HD3 LYS 85 + HB2 GLU 81 OK 29 39 75 100 4.2-8.0 ~10042=30, 11570/3.0=28...(41) HB2 LEU 126 - HB2 GLU 81 poor 20 36 55 - 5.1-8.9 HG3 ARG 145 - HB3 ARG 109 poor 19 96 20 - 3.0-20.5 HG LEU 108 - HB3 ARG 109 poor 16 60 45 58 3.6-7.9 7288/7293=23, ~9271=11...(9) HB2 LEU 126 - HB3 GLU 81 poor 15 60 25 - 5.5-10.2 HG2 ARG 145 - HB3 ARG 109 poor 10 97 30 33 2.2-20.5 9234/3429=4, 3535/1.8=3...(13) HG3 LYS 48 - HB2 ARG 49 far 1 24 5 - 4.5-8.3 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 6.0-7.1 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 6.1-8.6 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 6.5-8.5 HG2 ARG 144 - HB3 ARG 109 far 0 73 0 - 7.7-19.2 HB2 LEU 97 - HB3 ARG 109 far 0 65 0 - 8.1-15.4 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 8.8-12.8 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 8.9-12.7 HG3 ARG 124 - HB2 GLU 81 far 0 39 0 - 9.6-13.7 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.7-13.5 HG3 ARG 145 - HB2 ARG 49 far 0 34 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 3546 from cnoeabs.peaks (3.11, 1.72, 29.64 ppm; 4.29 A): 5 out of 15 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-4.2 3.6=100 HB3 PHE 106 + HB3 ARG 109 OK 93 97 100 95 4.6-5.6 3.0/3539=48, ~3428=33...(18) HA ALA 105 + HB3 ARG 109 OK 52 100 75 70 3.7-6.8 10205/4.0=26...(11) HA LEU 79 + HB2 GLU 81 OK 26 35 100 74 4.6-5.6 2363/4.6=38...(10) HA VAL 80 + HB2 GLU 81 OK 23 26 95 94 5.5-5.8 3.6/6878=34, ~9970=29...(22) HA LEU 79 - HB3 GLU 81 poor 18 59 30 - 4.9-6.6 HD2 ARG 145 - HB3 ARG 109 poor 10 100 30 33 4.1-20.8 ~3560=2, 3536/1.8=2...(18) HD3 ARG 145 - HB3 ARG 109 poor 10 100 25 38 2.7-21.6 ~3560=2, 1.8/3570=2...(18) HA VAL 80 - HB3 GLU 81 poor 9 43 20 - 5.7-6.5 HA VAL 80 - HB3 ARG 109 far 0 78 0 - 7.3-10.4 HB3 ASN 96 - HB3 ARG 109 far 0 100 0 - 7.5-20.1 HA LEU 79 - HB3 ARG 109 far 0 97 0 - 7.6-11.6 HD2 ARG 109 - HB2 GLU 81 far 0 39 0 - 8.8-13.1 HD2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.6-13.3 HD2 ARG 145 - HB3 GLU 81 far 0 64 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (3.30, 1.72, 29.64 ppm; 6.53 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 3.0-4.1 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 93 100 95 98 4.7-8.2 5.3/10556=54...(10) HD2 ARG 124 - HB2 GLU 81 far 0 39 0 - 9.3-15.4 HD3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.5-12.0 HB2 TRP 88 - HB3 GLU 81 far 0 64 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3548 from cnoeabs.peaks (7.82, 1.72, 29.64 ppm; 5.20 A): 1 out of 3 assignments used, quality = 1.00: * H THR 110 + HB3 ARG 109 OK 100 100 100 100 1.8-3.9 4.6=100 H ALA 135 - HB3 ARG 109 far 0 60 0 - 8.2-11.3 H ALA 135 - HB3 GLU 81 far 0 32 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (7.34, 1.56, 26.88 ppm; 6.23 A): 2 out of 12 assignments used, quality = 1.00: * H ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.0-4.7 4.3=100 H ARG 109 + HG3 ARG 109 OK 73 73 100 100 1.8-4.6 4.3=100 H ARG 109 - HG2 ARG 145 poor 10 95 35 30 3.8-21.4 7281/9234=9, 2.9/3550=6...(7) H ARG 109 - HG3 ARG 145 poor 9 96 30 30 5.0-21.7 7281/9234=9, ~3550=5...(9) QD PHE 43 - HG3 ARG 55 poor 8 45 65 28 5.7-11.8 11212/5.1=25, 4570/9860=1 QD PHE 43 - HG2 ARG 55 poor 6 39 55 27 5.3-11.0 11212/5.1=25 H GLY 77 - HG3 ARG 124 far 0 42 0 - 7.9-12.4 H GLU 81 - HG2 ARG 109 far 0 93 0 - 8.2-12.0 H GLU 81 - HG3 ARG 109 far 0 63 0 - 8.4-11.6 H GLU 81 - HG3 ARG 124 far 0 44 0 - 8.7-13.5 QD PHE 43 - HG2 ARG 145 far 0 93 0 - 8.8-27.6 QD PHE 43 - HG3 ARG 145 far 0 95 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (3.61, 1.56, 26.88 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-4.2 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.5-4.2 3.9=100 HA ARG 109 - HG3 ARG 145 poor 19 96 20 - 5.9-21.0 HA ARG 109 - HG2 ARG 145 poor 17 95 35 51 5.0-22.0 ~3560=6, 9276/9234=6...(20) Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (1.38, 1.56, 26.88 ppm; 4.50 A): 2 out of 33 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB2 ARG 109 - HG3 ARG 145 far 14 96 15 - 4.1-20.3 HG2 LYS 86 - HG2 ARG 145 far 13 90 15 - 3.7-25.2 HD2 LYS 114 - HG2 ARG 109 poor 13 65 20 - 5.1-13.1 HG2 LYS 86 - HG3 ARG 145 far 9 92 10 - 4.2-25.0 HB2 ARG 109 - HG2 ARG 145 poor 9 95 25 37 3.9-20.5 3534=4, 3428/9234=4...(16) HB VAL 82 - HG2 ARG 109 far 5 98 5 - 5.4-10.0 HD2 LYS 114 - HG3 ARG 109 far 4 41 10 - 4.2-12.8 HB VAL 82 - HG3 ARG 109 far 3 69 5 - 5.3-9.6 HG2 LYS 86 - HG3 ARG 109 far 3 68 5 - 5.8-11.1 HD2 LYS 114 - HG2 ARG 145 far 3 57 5 - 5.9-22.0 HD2 LYS 114 - HG3 ARG 145 far 0 59 0 - 6.0-21.7 HG LEU 132 - HG2 ARG 109 far 0 100 0 - 6.4-10.5 HG LEU 132 - HG3 ARG 109 far 0 73 0 - 6.5-10.7 HG2 LYS 86 - HG2 ARG 109 far 0 97 0 - 6.6-11.2 HB3 LEU 39 - HG2 ARG 55 far 0 40 0 - 6.6-14.0 HB3 LEU 39 - HG3 ARG 55 far 0 46 0 - 6.8-14.9 HD2 LYS 114 - HG3 ARG 55 far 0 24 0 - 7.1-16.7 HG LEU 116 - HG3 ARG 124 far 0 34 0 - 7.3-13.7 HB2 LEU 69 - HG3 ARG 124 far 0 51 0 - 7.4-13.4 HD2 LYS 114 - HG2 ARG 55 far 0 21 0 - 7.4-17.3 HG LEU 132 - HG3 ARG 124 far 0 51 0 - 8.3-15.8 HB2 ARG 35 - HG3 ARG 124 far 0 31 0 - 8.6-17.4 HB2 LEU 69 - HG2 ARG 109 far 0 100 0 - 8.7-12.9 HB2 LEU 69 - HG3 ARG 109 far 0 73 0 - 9.1-12.6 HB2 ARG 35 - HG3 ARG 55 far 0 28 0 - 9.1-20.1 HG LEU 132 - HG2 ARG 145 far 0 94 0 - 9.1-21.4 HB VAL 82 - HG2 ARG 145 far 0 91 0 - 9.4-25.3 HB3 LEU 39 - HG3 ARG 124 far 0 51 0 - 9.8-16.9 HG LEU 116 - HG2 ARG 109 far 0 78 0 - 9.8-13.9 HG LEU 116 - HG3 ARG 109 far 0 50 0 - 9.9-13.5 HB VAL 82 - HG3 ARG 145 far 0 93 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (1.72, 1.56, 26.88 ppm; 3.72 A): 4 out of 35 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HB3 ARG 144 + HG3 ARG 145 OK 29 94 80 38 3.3-6.9 7889/4.9=32, 3570/3.0=5 HB3 ARG 144 + HG2 ARG 145 OK 26 91 75 38 3.4-5.9 7889/4.9=32, 3570/3.0=5 HG3 ARG 140 - HG2 ARG 109 poor 17 87 20 - 4.8-10.2 HB3 ARG 109 - HG3 ARG 145 far 14 96 15 - 3.0-20.5 HD2 LYS 86 - HG3 ARG 109 far 8 52 15 - 3.5-8.1 HD2 LYS 86 - HG3 ARG 145 far 7 74 10 - 3.7-23.0 HD2 LYS 86 - HG2 ARG 145 far 7 72 10 - 3.4-23.2 HB3 ARG 109 - HG2 ARG 145 poor 6 95 25 24 2.2-20.5 1.8/3551=3, 3429/9234=3...(11) HG3 ARG 140 - HG3 ARG 109 far 6 57 10 - 4.6-9.1 HD2 LYS 86 - HG2 ARG 109 far 4 81 5 - 4.2-8.4 HB3 ARG 144 - HG3 ARG 109 far 4 70 5 - 4.5-16.3 HB3 ARG 144 - HG2 ARG 109 far 0 99 0 - 5.7-17.4 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 6.0-13.5 HB ILE 58 - HG2 ARG 55 far 0 27 0 - 6.3-10.9 HG3 ARG 140 - HG2 ARG 145 far 0 78 0 - 6.6-13.8 HB ILE 58 - HG3 ARG 55 far 0 31 0 - 6.8-10.5 HG LEU 66 - HG3 ARG 55 far 0 46 0 - 7.2-13.3 HB3 LEU 95 - HG3 ARG 109 far 0 56 0 - 7.3-15.8 HG3 ARG 89 - HG3 ARG 145 far 0 96 0 - 7.4-32.2 HG3 ARG 89 - HG2 ARG 145 far 0 94 0 - 7.7-32.3 HG LEU 66 - HG2 ARG 55 far 0 40 0 - 7.9-12.9 HG LEU 66 - HG3 ARG 124 far 0 52 0 - 8.0-16.4 HB2 LYS 85 - HG3 ARG 145 far 0 72 0 - 8.2-27.9 HB2 LYS 85 - HG2 ARG 145 far 0 69 0 - 8.8-28.3 HB3 LEU 95 - HG2 ARG 109 far 0 85 0 - 9.0-16.1 HG3 ARG 89 - HG3 ARG 109 far 0 73 0 - 9.0-15.4 HG3 ARG 89 - HG2 ARG 109 far 0 100 0 - 9.3-14.7 HB3 LEU 95 - HG3 ARG 124 far 0 38 0 - 9.4-19.2 HB2 GLU 81 - HG3 ARG 124 far 0 41 0 - 9.6-13.7 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 9.7-13.5 HB2 ARG 49 - HG3 ARG 145 far 0 78 0 - 9.8-26.4 HB2 LYS 85 - HG2 ARG 109 far 0 78 0 - 9.8-14.1 HB2 LYS 85 - HG3 ARG 109 far 0 50 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3553 from cnoeabs.peaks (1.56, 1.56, 26.88 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HG2 ARG 109 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 96 96 - 100 HG2 ARG 145 + HG2 ARG 145 OK 93 93 - 100 HG3 ARG 109 + HG3 ARG 109 OK 60 60 - 100 HG3 ARG 124 + HG3 ARG 124 OK 44 44 - 100 HG3 ARG 55 + HG3 ARG 55 OK 36 36 - 100 HG2 ARG 55 + HG2 ARG 55 OK 29 29 - 100 Peak 3554 from cnoeabs.peaks (1.58, 1.56, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 ARG 109 + HG2 ARG 109 OK 90 90 - 100 HG3 ARG 145 + HG3 ARG 145 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 90 90 - 100 HG3 ARG 109 + HG3 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 52 52 - 100 Reference assignment not found: HG3 ARG 109 - HG2 ARG 109 Peak 3555 from cnoeabs.peaks (3.11, 1.56, 26.88 ppm; 4.22 A): 10 out of 38 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 71 97 75 97 3.9-7.5 ~3429=26, ~3428=25...(25) HB3 PHE 106 + HG3 ARG 109 OK 39 68 60 96 3.7-7.7 ~3429=26, ~3428=25...(23) HB3 PHE 106 + HG3 ARG 145 OK 28 92 45 67 1.9-19.6 ~10385=28, 2.5/10520=9...(17) HB3 PHE 106 + HG2 ARG 145 OK 24 90 40 66 2.1-19.4 ~10385=28, 2.5/10520=9...(17) HD2 ARG 109 - HG2 ARG 145 poor 19 95 20 - 4.6-19.0 HA ALA 105 - HG2 ARG 109 poor 15 100 25 61 4.4-7.6 10205/4.3=24...(9) HD3 ARG 145 - HG2 ARG 109 far 15 100 15 - 2.2-19.3 HD2 ARG 145 - HG3 ARG 109 far 11 73 15 - 2.0-18.8 HD3 ARG 145 - HG3 ARG 109 far 11 73 15 - 2.2-19.5 HA ALA 105 - HG3 ARG 109 far 11 73 15 - 3.9-7.8 HD2 ARG 109 - HG3 ARG 145 far 10 96 10 - 3.4-18.1 HA ALA 105 - HG2 ARG 145 far 9 94 10 - 4.4-24.1 HD2 ARG 145 - HG2 ARG 109 poor 9 100 25 35 2.4-18.6 3546/2.8=2, 3536/2.8=2...(19) HA ALA 105 - HG3 ARG 145 far 5 96 5 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.9-10.1 HB3 HIS 10 - HG3 ARG 55 far 0 40 0 - 6.3-26.5 HA LEU 79 - HG2 ARG 109 far 0 97 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 50 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 88 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 86 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 67 0 - 7.1-10.8 HA LEU 79 - HG3 ARG 124 far 0 47 0 - 7.5-11.6 HB3 HIS 10 - HG2 ARG 55 far 0 35 0 - 7.8-25.7 HA LEU 39 - HG3 ARG 124 far 0 25 0 - 7.8-15.5 HB3 ASN 96 - HG3 ARG 109 far 0 73 0 - 8.3-19.1 HA LEU 39 - HG3 ARG 55 far 0 22 0 - 8.5-15.4 HB3 ASN 96 - HG2 ARG 109 far 0 100 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 72 0 - 8.7-23.0 HA VAL 80 - HG3 ARG 124 far 0 34 0 - 9.3-15.2 HA VAL 80 - HG2 ARG 145 far 0 69 0 - 9.5-23.7 HD3 ARG 145 - HG3 ARG 55 far 0 46 0 - 9.7-32.6 HD3 ARG 145 - HG2 ARG 55 far 0 40 0 - 9.8-33.5 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (3.30, 1.56, 26.88 ppm; 6.80 A): 5 out of 12 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG2 ARG 109 OK 82 100 85 97 5.2-9.1 5.3/8920=72, 3547/2.8=40...(7) HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 51 51 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 44 73 70 86 4.1-9.5 3547/2.8=40, 7297/4.3=39...(6) HB2 TRP 88 - HG2 ARG 145 poor 19 94 20 - 6.0-25.9 HD3 ARG 109 - HG2 ARG 145 poor 17 95 45 39 4.6-18.2 5.2/3550=5, 3.6/3551=5...(15) HB2 TRP 88 - HG3 ARG 145 far 14 96 15 - 6.1-26.1 HD3 ARG 109 - HG3 ARG 145 poor 14 96 40 36 4.6-18.1 3.6/3544=4, 3.6/3560=4...(14) HB3 PHE 38 - HG3 ARG 124 poor 13 38 35 - 5.7-14.9 HB3 TRP 17 - HG2 ARG 55 far 2 36 5 - 8.3-19.8 HB3 TRP 17 - HG3 ARG 55 far 0 41 0 - 9.0-19.9 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (7.34, 1.58, 26.88 ppm; 6.80 A): 2 out of 10 assignments used, quality = 1.00: * H ARG 109 + HG3 ARG 109 OK 100 100 100 100 1.8-4.6 4.3=100 H ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.0-4.7 4.3=100 H ARG 109 - HG3 ARG 145 poor 12 82 40 36 5.0-21.7 7281/9234=11...(8) H ARG 109 - HG2 ARG 145 poor 12 87 40 34 3.8-21.4 7281/9234=11, 2.9/3559=7...(8) H GLY 77 - HG3 ARG 124 far 6 60 10 - 7.9-12.4 H GLU 81 - HG2 ARG 109 far 3 63 5 - 8.2-12.0 H GLU 81 - HG3 ARG 109 far 0 93 0 - 8.4-11.6 H GLU 81 - HG3 ARG 124 far 0 63 0 - 8.7-13.5 QD PHE 43 - HG2 ARG 145 far 0 86 0 - 8.8-27.6 QD PHE 43 - HG3 ARG 145 far 0 80 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (3.61, 1.58, 26.88 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.5-4.2 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-4.2 3.9=100 HA ARG 109 - HG3 ARG 145 poor 16 82 20 - 5.9-21.0 HA ARG 109 - HG2 ARG 145 poor 16 87 35 52 5.0-22.0 3.0/3560=6, 9276/9234=6...(20) Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (1.38, 1.58, 26.88 ppm; 5.83 A): 2 out of 28 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HG LEU 132 - HG3 ARG 109 poor 20 100 20 - 6.5-10.7 HG2 LYS 86 - HG3 ARG 145 poor 19 77 25 - 4.2-25.0 HB2 ARG 109 - HG3 ARG 145 poor 17 82 35 58 4.1-20.3 3428/9234=7, 3534/1.8=5...(24) HG2 LYS 86 - HG2 ARG 145 poor 16 82 20 - 3.7-25.2 HB VAL 82 - HG3 ARG 109 far 15 98 15 - 5.3-9.6 HB2 ARG 109 - HG2 ARG 145 poor 14 87 30 53 3.9-20.5 3428/9234=7, 3.0/3559=5...(18) HD2 LYS 114 - HG2 ARG 109 poor 12 41 30 - 5.1-13.1 HG LEU 132 - HG2 ARG 109 far 11 73 15 - 6.4-10.5 HB VAL 82 - HG2 ARG 109 far 10 69 15 - 5.4-10.0 HG2 LYS 86 - HG3 ARG 109 far 10 97 10 - 5.8-11.1 HD2 LYS 114 - HG3 ARG 145 far 5 47 10 - 6.0-21.7 HD2 LYS 114 - HG3 ARG 109 lone 4 65 45 14 4.2-12.8 7307/7310=8, 3569/3.0=4 HG2 LYS 86 - HG2 ARG 109 far 3 68 5 - 6.6-11.2 HD2 LYS 114 - HG2 ARG 145 far 3 51 5 - 5.9-22.0 HG LEU 116 - HG3 ARG 124 far 2 50 5 - 7.3-13.7 HB2 LEU 69 - HG3 ARG 124 far 0 72 0 - 7.4-13.4 HG LEU 132 - HG3 ARG 124 far 0 72 0 - 8.3-15.8 HB2 ARG 35 - HG3 ARG 124 far 0 46 0 - 8.6-17.4 HB2 LEU 69 - HG2 ARG 109 far 0 73 0 - 8.7-12.9 HB2 LEU 69 - HG3 ARG 109 far 0 100 0 - 9.1-12.6 HG LEU 132 - HG2 ARG 145 far 0 87 0 - 9.1-21.4 HB VAL 82 - HG2 ARG 145 far 0 83 0 - 9.4-25.3 HB3 LEU 39 - HG3 ARG 124 far 0 72 0 - 9.8-16.9 HG LEU 116 - HG2 ARG 109 far 0 50 0 - 9.8-13.9 HG LEU 116 - HG3 ARG 109 far 0 78 0 - 9.9-13.5 HB VAL 82 - HG3 ARG 145 far 0 78 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3561 from cnoeabs.peaks (1.72, 1.58, 26.88 ppm; 2.72 A): 2 out of 31 assignments used, quality = 0.98: * HB3 ARG 109 + HG3 ARG 109 OK 93 100 100 93 2.3-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 109 + HG2 ARG 109 OK 68 73 100 93 2.2-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 109 - HG3 ARG 145 far 12 82 15 - 3.0-20.5 HB3 ARG 109 - HG2 ARG 145 far 9 87 10 - 2.2-20.5 HB3 ARG 144 - HG2 ARG 145 lone 7 84 50 18 3.4-5.9 7889/4.9=15, 3570/3.0=2 HD2 LYS 86 - HG2 ARG 145 far 6 64 10 - 3.4-23.2 HB3 ARG 144 - HG3 ARG 145 lone 6 79 40 18 3.3-6.9 7889/4.9=15, 3570/3.0=2 HD2 LYS 86 - HG3 ARG 109 far 4 81 5 - 3.5-8.1 HD2 LYS 86 - HG3 ARG 145 far 3 59 5 - 3.7-23.0 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 4.2-8.4 HB3 ARG 144 - HG3 ARG 109 far 0 99 0 - 4.5-16.3 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 4.6-9.1 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 4.8-10.2 HB3 ARG 144 - HG2 ARG 109 far 0 70 0 - 5.7-17.4 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 6.0-13.5 HG3 ARG 140 - HG2 ARG 145 far 0 70 0 - 6.6-13.8 HB3 LEU 95 - HG3 ARG 109 far 0 85 0 - 7.3-15.8 HG3 ARG 89 - HG3 ARG 145 far 0 82 0 - 7.4-32.2 HG3 ARG 89 - HG2 ARG 145 far 0 87 0 - 7.7-32.3 HG LEU 66 - HG3 ARG 124 far 0 72 0 - 8.0-16.4 HB2 LYS 85 - HG3 ARG 145 far 0 57 0 - 8.2-27.9 HB2 LYS 85 - HG2 ARG 145 far 0 62 0 - 8.8-28.3 HB3 LEU 95 - HG2 ARG 109 far 0 56 0 - 9.0-16.1 HG3 ARG 89 - HG3 ARG 109 far 0 100 0 - 9.0-15.4 HG3 ARG 89 - HG2 ARG 109 far 0 73 0 - 9.3-14.7 HB3 LEU 95 - HG3 ARG 124 far 0 55 0 - 9.4-19.2 HB2 GLU 81 - HG3 ARG 124 far 0 58 0 - 9.6-13.7 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 9.7-13.5 HB2 ARG 49 - HG3 ARG 145 far 0 63 0 - 9.8-26.4 HB2 LYS 85 - HG2 ARG 109 far 0 50 0 - 9.8-14.1 HB2 LYS 85 - HG3 ARG 109 far 0 78 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (1.56, 1.58, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 ARG 109 + HG3 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 86 86 - 100 HG3 ARG 145 + HG3 ARG 145 OK 81 81 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 63 63 - 100 Reference assignment not found: HG2 ARG 109 - HG3 ARG 109 Peak 3563 from cnoeabs.peaks (1.58, 1.58, 26.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + HG3 ARG 109 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 82 82 - 100 HG3 ARG 145 + HG3 ARG 145 OK 74 74 - 100 HG3 ARG 124 + HG3 ARG 124 OK 72 72 - 100 HG2 ARG 109 + HG2 ARG 109 OK 60 60 - 100 Peak 3564 from cnoeabs.peaks (3.11, 1.58, 26.88 ppm; 5.09 A): 12 out of 33 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG3 ARG 109 OK 87 97 90 100 3.7-7.7 ~3429=39, ~3428=38...(25) HD2 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 58 68 85 100 3.9-7.5 ~3429=39, ~3428=38...(25) HA ALA 105 + HG3 ARG 109 OK 38 100 50 77 3.9-7.8 10205/4.3=38...(11) HB3 PHE 106 + HG3 ARG 145 OK 31 77 50 81 1.9-19.6 ~10385=41, ~10520=12...(17) HA ALA 105 + HG2 ARG 109 OK 29 73 55 74 4.4-7.6 10205/4.3=38...(9) HB3 PHE 106 + HG2 ARG 145 OK 27 82 40 81 2.1-19.4 ~10385=41, ~10520=12...(17) HD3 ARG 145 - HG3 ARG 109 poor 20 100 20 - 2.2-19.5 HD2 ARG 145 - HG2 ARG 109 poor 18 73 25 - 2.4-18.6 HD3 ARG 145 - HG2 ARG 109 poor 18 73 25 - 2.2-19.3 HA ALA 105 - HG2 ARG 145 far 13 87 15 - 4.4-24.1 HD2 ARG 109 - HG3 ARG 145 far 12 82 15 - 3.4-18.1 HD2 ARG 145 - HG3 ARG 109 poor 12 100 25 48 2.0-18.8 ~3560=3, 3570/2.8=3...(35) HA ALA 105 - HG3 ARG 145 far 12 81 15 - 5.4-25.2 HD2 ARG 109 - HG2 ARG 145 poor 8 87 30 28 4.6-19.0 3.6/3560=3, 1.8/3581=3...(13) HA VAL 80 - HG2 ARG 109 far 5 50 10 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 3 67 5 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 78 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 73 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 78 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 97 0 - 7.1-10.8 HA LEU 79 - HG3 ARG 124 far 0 66 0 - 7.5-11.6 HA LEU 39 - HG3 ARG 124 far 0 36 0 - 7.8-15.5 HB3 ASN 96 - HG3 ARG 109 far 0 100 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 73 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 57 0 - 8.7-23.0 HA VAL 80 - HG3 ARG 124 far 0 50 0 - 9.3-15.2 HA VAL 80 - HG2 ARG 145 far 0 62 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (3.30, 1.58, 26.88 ppm; 6.80 A): 5 out of 10 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 72 72 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 62 100 70 89 4.1-9.5 3547/2.8=40, 7297/4.3=39...(6) HB2 TRP 88 + HG2 ARG 109 OK 57 73 85 92 5.2-9.1 3547/2.8=40, 7297/4.3=39...(7) HB3 PHE 38 - HG3 ARG 124 poor 19 55 35 - 5.7-14.9 HB2 TRP 88 - HG2 ARG 145 poor 17 87 20 - 6.0-25.9 HD3 ARG 109 - HG2 ARG 145 poor 16 87 45 40 4.6-18.2 3.6/3560=6, 5.2/3559=5...(15) HD3 ARG 109 - HG3 ARG 145 poor 13 82 40 39 4.6-18.1 3.6/3560=7, 3.6/3544=3...(14) HB2 TRP 88 - HG3 ARG 145 far 12 82 15 - 6.1-26.1 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (3.61, 3.11, 43.65 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.1-4.9 5.2=100 HA ARG 109 - HD2 ARG 145 far 14 94 15 - 5.5-22.3 HA ARG 109 - HD3 ARG 145 far 9 93 10 - 5.2-22.9 Violated in 0 structures by 0.00 A. Peak 3569 from cnoeabs.peaks (1.38, 3.11, 43.65 ppm; 6.57 A): 4 out of 16 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.0-3.8 3.6=100 HG LEU 132 + HD2 ARG 109 OK 93 100 95 98 5.5-8.4 3.7/11039=62...(8) HB VAL 82 + HD2 ARG 109 OK 44 98 55 81 5.7-9.5 3531/3568=27...(12) HD2 LYS 114 + HD2 ARG 109 OK 21 65 60 54 5.2-13.3 5.9/10738=50...(3) HB2 ARG 109 - HD2 ARG 145 poor 19 94 35 57 4.5-20.9 3560/3.0=7, 3560/3.0=6...(23) HB2 ARG 109 - HD3 ARG 145 poor 18 93 30 63 3.6-21.6 3560/3.0=7, 3560/3.0=6...(40) HG2 LYS 86 - HD2 ARG 109 far 10 97 10 - 7.4-11.8 HD2 LYS 114 - HD2 ARG 145 far 9 57 15 - 6.7-24.2 HD2 LYS 114 - HD3 ARG 145 far 8 56 15 - 5.2-24.0 HG2 LYS 86 - HD3 ARG 145 lone 1 89 25 2 4.4-24.8 HG2 LYS 86 - HD2 ARG 145 lone 1 89 25 2 4.4-23.6 HG LEU 132 - HD3 ARG 145 far 0 93 0 - 8.4-22.7 HG LEU 132 - HD2 ARG 145 far 0 94 0 - 8.5-22.5 HB VAL 82 - HD3 ARG 145 far 0 89 0 - 9.0-26.6 HB VAL 82 - HD2 ARG 145 far 0 90 0 - 9.6-25.8 HG LEU 116 - HD2 ARG 109 far 0 78 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (1.72, 3.11, 43.65 ppm; 6.65 A): 6 out of 22 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-4.2 3.6=100 HG3 ARG 140 + HD2 ARG 109 OK 75 87 90 96 2.7-9.1 3.8/11646=82...(7) HB3 ARG 144 + HD3 ARG 145 OK 73 90 95 85 2.9-8.6 7889/6.0=76, 3552/3.0=15...(7) HB3 ARG 144 + HD2 ARG 145 OK 73 91 95 84 2.0-8.4 7889/6.0=76, 3552/3.0=15...(6) HB3 ARG 109 + HD2 ARG 145 OK 23 94 40 60 4.1-20.8 ~3560=6, 1.8/3569=6...(26) HD2 LYS 86 + HD2 ARG 109 OK 21 81 75 34 4.6-8.9 5.4/10743=28...(4) HG3 ARG 140 - HD3 ARG 145 poor 19 77 25 - 3.8-15.3 HB3 ARG 109 - HD3 ARG 145 poor 19 93 30 67 2.7-21.6 ~3560=6, 1.8/3569=5...(40) HD2 LYS 86 - HD2 ARG 145 poor 18 71 25 - 3.8-21.7 HG3 ARG 89 - HD2 ARG 145 far 14 94 15 - 6.6-31.5 HG3 ARG 89 - HD3 ARG 145 far 9 93 10 - 6.0-32.7 HB ILE 58 - HD2 ARG 145 far 4 71 5 - 8.1-29.4 HB2 LYS 85 - HD2 ARG 145 far 3 69 5 - 7.6-28.0 HB2 LYS 85 - HD3 ARG 145 far 3 68 5 - 7.9-29.0 HB3 ARG 144 - HD2 ARG 109 lone 1 99 35 4 6.4-15.9 HG3 ARG 140 - HD2 ARG 145 lone 1 77 30 3 4.3-15.0 HD2 LYS 86 - HD3 ARG 145 lone 1 70 35 3 4.2-22.9 HB2 GLU 81 - HD2 ARG 109 far 0 89 0 - 8.8-13.1 HB3 LEU 95 - HD2 ARG 109 far 0 85 0 - 9.0-17.7 HB ILE 58 - HD3 ARG 145 far 0 70 0 - 9.2-29.6 HB3 GLU 81 - HD2 ARG 109 far 0 100 0 - 9.6-13.3 HB3 GLU 81 - HD2 ARG 145 far 0 93 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (1.56, 3.11, 43.65 ppm; 3.97 A): 6 out of 21 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 92 92 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 109 poor 20 99 20 - 4.6-19.0 HG2 ARG 109 - HD3 ARG 145 far 14 93 15 - 2.2-19.3 HG3 ARG 109 - HD2 ARG 145 far 12 81 15 - 2.0-18.8 HG3 ARG 109 - HD3 ARG 145 far 12 80 15 - 2.2-19.5 HG3 ARG 145 - HD2 ARG 109 far 10 100 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 7 94 25 30 2.4-18.6 2.8/3546=2, 2.8/3536=2...(15) HB3 LEU 79 - HD2 ARG 109 far 0 95 0 - 7.2-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 93 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 87 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 99 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 78 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 93 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 75 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 86 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 100 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (1.58, 3.11, 43.65 ppm; 3.95 A): 6 out of 28 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 89 89 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 89 89 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 87 87 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 86 86 100 100 2.4-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 109 poor 19 97 20 - 4.6-19.0 HG3 ARG 109 - HD2 ARG 145 far 14 94 15 - 2.0-18.8 HG3 ARG 109 - HD3 ARG 145 far 14 93 15 - 2.2-19.5 HG2 ARG 109 - HD3 ARG 145 far 12 80 15 - 2.2-19.3 HG3 ARG 145 - HD2 ARG 109 far 10 96 10 - 3.4-18.1 HG2 ARG 144 - HD2 ARG 145 far 6 64 10 - 4.7-9.3 HG2 ARG 109 - HD2 ARG 145 poor 6 81 25 30 2.4-18.6 2.8/3546=2, 2.8/3536=2...(13) HG2 ARG 144 - HD3 ARG 145 far 3 64 5 - 4.8-9.8 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 7.0-10.0 HG LEU 108 - HD3 ARG 145 far 0 51 0 - 7.0-25.6 HG LEU 108 - HD2 ARG 145 far 0 52 0 - 7.1-24.7 HB3 LEU 79 - HD2 ARG 109 far 0 60 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 89 0 - 7.5-11.4 HG2 ARG 144 - HD2 ARG 109 far 0 73 0 - 8.0-16.7 HD2 LYS 85 - HD2 ARG 145 far 0 87 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 93 0 - 9.2-28.7 HG2 ARG 141 - HD3 ARG 145 far 0 54 0 - 9.2-16.7 HG2 ARG 141 - HD2 ARG 145 far 0 54 0 - 9.3-16.8 HB2 LEU 126 - HD2 ARG 109 far 0 97 0 - 9.3-16.9 HD2 LYS 85 - HD3 ARG 145 far 0 86 0 - 9.7-30.1 HD3 LYS 85 - HD3 ARG 145 far 0 93 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 96 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (3.11, 3.11, 43.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 109 + HD2 ARG 109 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 94 94 - 100 HD3 ARG 145 + HD3 ARG 145 OK 93 93 - 100 Peak 3574 from cnoeabs.peaks (3.30, 3.11, 43.65 ppm; 4.02 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HD3 ARG 145 far 14 93 15 - 4.2-19.4 HD3 ARG 109 - HD2 ARG 145 far 5 94 5 - 3.1-18.8 HB2 TRP 88 - HD3 ARG 145 far 5 93 5 - 5.2-26.1 HB2 TRP 88 - HD2 ARG 145 far 0 94 0 - 5.8-24.9 HB2 TRP 88 - HD2 ARG 109 far 0 100 0 - 6.7-10.0 Violated in 0 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (3.61, 3.30, 43.65 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.1-4.5 5.2=100 Violated in 0 structures by 0.00 A. Peak 3578 from cnoeabs.peaks (1.38, 3.30, 43.65 ppm; 4.91 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.0-4.2 3.6=100 HG LEU 132 + HD3 ARG 109 OK 31 100 35 89 4.6-9.1 9688/9668=65...(7) HB VAL 82 - HD3 ARG 109 far 15 98 15 - 6.0-8.6 HG2 LYS 86 - HD3 ARG 109 far 5 97 5 - 6.3-12.0 HD2 LYS 114 - HD3 ARG 109 lone 1 65 35 5 4.7-14.1 3569/1.8=3, 3560/3.0=1 HG LEU 116 - HD3 ARG 109 far 0 78 0 - 9.3-13.5 HB2 LEU 69 - HD3 ARG 109 far 0 100 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 3579 from cnoeabs.peaks (1.72, 3.30, 43.65 ppm; 4.27 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 3.0-4.1 3.6=100 HG3 ARG 140 + HD3 ARG 109 OK 23 87 45 59 3.9-8.5 11575/10333=31...(8) HB3 ARG 144 - HD3 ARG 109 far 5 99 5 - 5.0-17.5 HD2 LYS 86 - HD3 ARG 109 lone 2 81 30 8 3.5-9.3 5.4/10744=5, 3570/1.8=1 HB3 LEU 95 - HD3 ARG 109 far 0 85 0 - 8.2-17.1 HB2 LYS 85 - HD3 ARG 109 far 0 78 0 - 9.0-13.6 HB2 GLU 81 - HD3 ARG 109 far 0 89 0 - 9.5-12.0 HG3 ARG 89 - HD3 ARG 109 far 0 100 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3580 from cnoeabs.peaks (1.56, 3.30, 43.65 ppm; 4.24 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 109 far 15 100 15 - 4.6-18.1 HG2 ARG 145 - HD3 ARG 109 lone 5 99 25 20 4.6-18.2 3551/3.6=3, 3556=2...(7) HB3 LEU 79 - HD3 ARG 109 far 0 95 0 - 7.8-10.4 HD3 LYS 85 - HD3 ARG 109 far 0 96 0 - 9.4-14.1 HD2 LYS 85 - HD3 ARG 109 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 3581 from cnoeabs.peaks (1.58, 3.30, 43.65 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 109 far 14 96 15 - 4.6-18.1 HG2 ARG 145 - HD3 ARG 109 lone 5 97 25 19 4.6-18.2 3535/3.6=2, 3556=2...(7) HG LEU 108 - HD3 ARG 109 far 0 60 0 - 6.0-9.9 HG2 ARG 144 - HD3 ARG 109 far 0 73 0 - 6.9-18.4 HB3 LEU 79 - HD3 ARG 109 far 0 60 0 - 7.8-10.4 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 8.3-10.4 HD3 LYS 85 - HD3 ARG 109 far 0 100 0 - 9.4-14.1 HD2 LYS 85 - HD3 ARG 109 far 0 96 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 3582 from cnoeabs.peaks (3.11, 3.30, 43.65 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 145 - HD3 ARG 109 far 15 100 15 - 4.2-19.4 HD2 ARG 145 - HD3 ARG 109 far 5 100 5 - 3.1-18.8 HA ALA 105 - HD3 ARG 109 far 0 100 0 - 5.3-9.3 HA VAL 80 - HD3 ARG 109 far 0 78 0 - 5.6-7.7 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 5.7-8.6 HA LEU 79 - HD3 ARG 109 far 0 97 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 3583 from cnoeabs.peaks (3.30, 3.30, 43.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 109 + HD3 ARG 109 OK 100 100 - 100 Peak 3585 from cnoeabs.peaks (7.82, 3.81, 66.23 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + HA THR 110 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 135 - HA THR 110 far 0 60 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (3.81, 3.81, 66.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 110 + HA THR 110 OK 100 100 - 100 Peak 3587 from cnoeabs.peaks (4.11, 3.81, 66.23 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + HA THR 110 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 145 - HA THR 110 far 0 85 0 - 6.0-17.8 HA VAL 53 - HA THR 110 far 0 65 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3588 from cnoeabs.peaks (1.03, 3.81, 66.23 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 2.6-2.9 3600=100, 3599/3.0=42...(16) HG3 LYS 114 - HA THR 110 poor 20 78 25 - 3.2-7.5 QD2 LEU 69 - HA THR 110 far 0 76 0 - 5.8-8.3 QG2 VAL 53 - HA THR 110 far 0 76 0 - 7.7-11.3 HB2 LEU 116 - HA THR 110 far 0 100 0 - 8.1-10.8 QD2 LEU 116 - HA THR 110 far 0 73 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 3589 from cnoeabs.peaks (8.53, 3.81, 66.23 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA THR 110 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 108 - HA THR 110 far 0 87 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 3590 from cnoeabs.peaks (8.87, 3.81, 66.23 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HA THR 110 OK 100 100 100 100 3.2-4.3 7374=100, 7384/3591=63...(15) Violated in 1 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (2.19, 3.81, 66.23 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.89: * HB2 MET 113 + HA THR 110 OK 89 100 90 98 2.7-5.6 3724/9280=59...(17) HB3 PRO 57 - HA THR 110 far 0 97 0 - 7.6-11.3 HB2 MET 46 - HA THR 110 far 0 100 0 - 9.1-12.0 Violated in 12 structures by 0.57 A. Peak 3592 from cnoeabs.peaks (2.27, 3.81, 66.23 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HA THR 110 OK 99 100 100 99 3.2-5.2 1.8/3591=76...(19) HG2 MET 113 + HA THR 110 OK 81 83 100 97 1.8-5.2 3.0/3591=59, 3.3/9280=52...(22) Violated in 4 structures by 0.04 A. Peak 3593 from cnoeabs.peaks (3.71, 4.11, 68.41 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 2.6-4.1 3452=100, 10240/2.1=74...(10) HA LEU 108 - HB THR 110 far 5 97 5 - 5.3-6.6 HA ILE 136 - HB THR 110 far 0 100 0 - 6.2-9.2 Violated in 2 structures by 0.00 A. Peak 3594 from cnoeabs.peaks (7.82, 4.11, 68.41 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.5 7314=100, 3599/2.1=75...(16) Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (3.81, 4.11, 68.41 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 110 + HB THR 110 OK 100 100 100 100 2.8-3.0 3.0=100 HA ALA 104 - HB THR 110 far 0 65 0 - 7.9-9.4 HA GLN 133 - HB THR 110 far 0 83 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 3596 from cnoeabs.peaks (4.11, 4.11, 68.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HB THR 110 OK 100 100 - 100 Peak 3597 from cnoeabs.peaks (1.03, 4.11, 68.41 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB THR 110 far 4 78 5 - 4.4-8.8 QD2 LEU 69 - HB THR 110 far 0 76 0 - 6.0-7.9 QG2 VAL 53 - HB THR 110 far 0 76 0 - 8.6-12.3 QD2 LEU 116 - HB THR 110 far 0 73 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3598 from cnoeabs.peaks (8.53, 4.11, 68.41 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HB THR 110 OK 100 100 100 100 2.4-3.1 3603/2.1=83, 4.6=83...(20) H LEU 108 + HB THR 110 OK 27 87 35 88 5.3-6.5 3.6/3593=60, 4.4/9286=45...(7) Violated in 0 structures by 0.00 A. Peak 3599 from cnoeabs.peaks (7.82, 1.03, 21.21 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H THR 110 + QG2 THR 110 OK 100 100 100 100 3.2-3.7 7315=99, 7314/2.1=63...(11) H ARG 55 - QG2 THR 110 far 0 89 0 - 6.6-10.7 H ALA 135 - QG2 THR 110 far 0 60 0 - 9.6-12.2 Violated in 18 structures by 0.21 A. Peak 3600 from cnoeabs.peaks (3.81, 1.03, 21.21 ppm; 2.76 A): 1 out of 7 assignments used, quality = 0.97: * HA THR 110 + QG2 THR 110 OK 97 100 100 97 2.6-2.9 3588=82, 3.0/3599=36...(13) HA GLN 133 - QG2 THR 110 far 0 83 0 - 7.0-9.8 HA ALA 104 - QG2 THR 110 far 0 65 0 - 7.7-9.1 HA GLN 47 - QG2 THR 110 far 0 90 0 - 8.6-12.3 HD2 PRO 118 - QG2 THR 110 far 0 90 0 - 8.7-11.1 HA LEU 66 - QG2 THR 110 far 0 97 0 - 8.7-10.1 HA3 GLY 50 - QG2 THR 110 far 0 99 0 - 9.8-11.9 Violated in 8 structures by 0.03 A. Peak 3601 from cnoeabs.peaks (4.11, 1.03, 21.21 ppm; 2.67 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 145 - QG2 THR 110 far 4 85 5 - 4.1-16.3 HA VAL 53 - QG2 THR 110 far 0 65 0 - 6.3-9.5 HA PRO 52 - QG2 THR 110 far 0 98 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (1.03, 1.03, 21.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 110 + QG2 THR 110 OK 100 100 - 100 Peak 3603 from cnoeabs.peaks (8.53, 1.03, 21.21 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + QG2 THR 110 OK 100 100 100 100 2.1-3.3 3.6/3600=64, 4.4=64...(21) H LEU 108 - QG2 THR 110 far 0 87 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 3604 from cnoeabs.peaks (8.53, 4.64, 57.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HA GLN 111 OK 100 100 100 100 2.7-2.9 2.9=100 H LEU 108 - HA GLN 111 far 0 87 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 3605 from cnoeabs.peaks (4.64, 4.64, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HA GLN 111 OK 100 100 - 100 Peak 3606 from cnoeabs.peaks (2.00, 4.64, 57.42 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HA GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 QE MET 59 - HA GLN 111 far 10 99 10 - 4.3-9.7 QE MET 113 - HA GLN 111 far 0 100 0 - 5.5-8.0 QE MET 11 - HA GLN 111 far 0 100 0 - 7.1-19.6 HG3 PRO 52 - HA GLN 111 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3607 from cnoeabs.peaks (1.90, 4.64, 57.42 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 7.1-10.0 HG3 PRO 12 - HA GLN 111 far 0 71 0 - 7.6-21.9 HB2 LYS 24 - HA GLN 111 far 0 100 0 - 8.0-19.9 HG2 PRO 12 - HA GLN 111 far 0 63 0 - 8.4-22.5 HB2 ARG 144 - HA GLN 111 far 0 68 0 - 8.7-20.0 HB2 MET 59 - HA GLN 111 far 0 81 0 - 8.7-12.2 HB ILE 136 - HA GLN 111 far 0 93 0 - 8.8-11.3 HG13 ILE 83 - HA GLN 111 far 0 90 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3608 from cnoeabs.peaks (2.13, 4.64, 57.42 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 3609 from cnoeabs.peaks (2.78, 4.64, 57.42 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.3-4.2 3.9=100 HE2 LYS 114 + HA GLN 111 OK 43 81 55 97 2.8-7.4 4.9/3615=38...(17) HB2 ASN 54 - HA GLN 111 far 0 57 0 - 7.8-12.8 HB3 ASN 139 - HA GLN 111 far 0 73 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 3613 from cnoeabs.peaks (7.38, 4.64, 57.42 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 114 + HA GLN 111 OK 99 100 100 99 3.3-4.7 7393=68, 7405/3615=48...(17) Violated in 8 structures by 0.10 A. Peak 3614 from cnoeabs.peaks (1.65, 4.64, 57.42 ppm; 4.22 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 1.8-5.1 3741=78, 1.8/3615=75...(15) HB2 PRO 57 + HA GLN 111 OK 21 100 25 83 3.9-7.5 11485/3.9=52...(5) HB2 ARG 145 - HA GLN 111 far 0 87 0 - 6.5-19.8 HB2 LEU 95 - HA GLN 111 far 0 92 0 - 6.6-15.8 HG13 ILE 136 - HA GLN 111 far 0 100 0 - 6.8-11.4 HD2 LYS 24 - HA GLN 111 far 0 78 0 - 8.3-19.4 HG2 ARG 140 - HA GLN 111 far 0 100 0 - 8.7-12.1 Violated in 4 structures by 0.06 A. Peak 3615 from cnoeabs.peaks (1.44, 4.64, 57.42 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HA GLN 111 OK 100 100 100 100 2.1-4.5 3753=100, 7405/3613=69...(16) HG2 LYS 24 - HA GLN 111 far 0 63 0 - 6.0-20.9 HB3 LEU 66 - HA GLN 111 far 0 96 0 - 8.0-10.6 Violated in 1 structures by 0.00 A. Peak 3616 from cnoeabs.peaks (3.72, 2.00, 27.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 2.3-5.4 10220/3.0=97, 3473=56...(21) HA THR 107 + HB2 GLN 111 OK 97 97 100 100 3.4-7.0 ~9254=73, ~10165=72...(21) HA2 GLY 15 - HB2 GLN 111 far 0 60 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (4.64, 2.00, 27.32 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 HG1 THR 110 + HB2 GLN 111 OK 100 100 100 100 6.7-7.8 ~9284=69, 3.0/9288=63...(17) HA MET 11 - HB2 GLN 111 far 4 81 5 - 7.7-22.2 HA GLN 111 - HG3 PRO 52 far 0 99 0 - 9.6-13.4 HA ASP 16 - HB2 GLN 111 far 0 87 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 3619 from cnoeabs.peaks (2.00, 2.00, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 111 + HB2 GLN 111 OK 100 100 - 100 HG3 PRO 52 + HG3 PRO 52 OK 99 99 - 100 Peak 3620 from cnoeabs.peaks (1.90, 2.00, 27.32 ppm; 2.97 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 5.1-8.6 HB2 MET 59 - HB2 GLN 111 far 0 81 0 - 6.3-10.7 HG3 PRO 12 - HB2 GLN 111 far 0 71 0 - 7.2-20.4 HB2 LYS 24 - HB2 GLN 111 far 0 100 0 - 7.6-17.3 HB3 LYS 48 - HG3 PRO 52 far 0 74 0 - 8.2-10.2 HG13 ILE 83 - HB2 GLN 111 far 0 90 0 - 8.5-11.4 HG2 PRO 12 - HB2 GLN 111 far 0 63 0 - 8.6-20.4 HB2 LYS 48 - HG3 PRO 52 far 0 58 0 - 8.6-11.0 HB3 ARG 140 - HG3 PRO 52 far 0 98 0 - 9.1-18.8 HB ILE 101 - HB2 GLN 111 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3621 from cnoeabs.peaks (2.13, 2.00, 27.32 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.2-2.6 3.0=100 HB VAL 73 - HB2 GLN 111 far 0 97 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 3622 from cnoeabs.peaks (2.78, 2.00, 27.32 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB2 GLN 111 OK 52 81 65 99 5.2-9.5 ~10205=63, ~9340=53...(13) HB2 ASN 54 + HG3 PRO 52 OK 36 56 80 81 4.7-10.1 ~10436=76, 10447/2.3=12...(6) HE2 LYS 114 - HG3 PRO 52 lone 1 79 30 2 5.4-12.0 HB3 ASN 139 - HB2 GLN 111 far 0 73 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (3.72, 1.90, 27.32 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 3.0-4.9 10220/3.0=97...(17) HA THR 107 + HB3 GLN 111 OK 97 97 100 100 5.1-6.6 ~9254=73, ~10165=72...(18) HA ILE 136 + HG13 ILE 83 OK 50 50 100 100 3.8-7.2 10658/3.2=100...(23) HA LEU 108 - HG13 ILE 83 poor 17 59 85 34 6.8-8.4 4.9/106=18, ~10028=8...(6) HA THR 107 - HG13 ILE 83 far 5 54 10 - 8.2-9.7 HA2 GLY 15 - HB3 GLN 111 far 3 60 5 - 8.0-16.4 HA3 GLY 15 - HB3 GLN 111 far 0 57 0 - 9.2-17.3 HA ILE 91 - HB3 GLN 111 far 0 83 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 3628 from cnoeabs.peaks (4.64, 1.90, 27.32 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 HG1 THR 110 + HB3 GLN 111 OK 100 100 100 100 7.5-8.1 ~9284=69, ~9293=62...(20) HA ASN 139 - HG13 ILE 83 poor 20 57 35 - 7.7-11.0 HA MET 11 - HB3 GLN 111 far 4 81 5 - 7.6-21.7 HG1 THR 110 - HG13 ILE 83 lone 4 59 65 10 6.4-9.4 10015/3.2=3, 7327/7329=3 HA LEU 87 - HG13 ILE 83 far 0 58 0 - 8.5-10.0 HA ASP 16 - HB3 GLN 111 far 0 87 0 - 8.6-19.8 HA GLN 111 - HG13 ILE 83 far 0 59 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3629 from cnoeabs.peaks (2.00, 1.90, 27.32 ppm; 2.88 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLN 111 far 15 99 15 - 2.5-8.5 QE MET 113 - HG13 ILE 83 poor 15 58 40 63 3.0-7.2 11045/2.1=43, 9332/3.2=8...(10) QE MET 113 - HB3 GLN 111 far 0 100 0 - 6.6-8.7 QE MET 11 - HB3 GLN 111 far 0 100 0 - 6.7-17.8 HB VAL 63 - HB3 GLN 111 far 0 99 0 - 7.9-11.5 QE MET 59 - HG13 ILE 83 far 0 56 0 - 8.3-11.1 HB2 GLN 111 - HG13 ILE 83 far 0 59 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (1.90, 1.90, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 111 + HB3 GLN 111 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 48 48 - 100 Peak 3631 from cnoeabs.peaks (2.13, 1.90, 27.32 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 73 - HG13 ILE 83 far 0 54 0 - 6.6-8.6 HG2 GLU 81 - HG13 ILE 83 far 0 53 0 - 7.9-9.9 HG2 GLN 111 - HG13 ILE 83 far 0 59 0 - 8.5-11.4 HB2 GLN 133 - HG13 ILE 83 far 0 50 0 - 8.8-12.0 HB VAL 73 - HB3 GLN 111 far 0 97 0 - 9.1-13.7 HB3 GLN 133 - HG13 ILE 83 far 0 49 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 84 + HG13 ILE 83 OK 56 59 95 100 6.7-8.3 6931/6927=85, ~8855=78...(10) HE2 LYS 114 + HB3 GLN 111 OK 48 81 60 99 4.7-9.4 ~10205=63, ~9340=53...(9) HB3 ASN 139 + HG13 ILE 83 OK 32 36 90 100 5.0-9.5 ~9729=88, ~10015=56...(19) HE2 LYS 114 - HG13 ILE 83 poor 10 41 25 - 7.1-12.8 HE2 LYS 76 - HG13 ILE 83 far 4 39 10 - 8.0-10.9 HE3 LYS 76 - HG13 ILE 83 lone 4 45 45 18 6.6-10.0 10013/2.1=8, ~10013=4...(4) HB2 ASN 54 - HB3 GLN 111 far 0 57 0 - 8.4-12.9 HG3 GLN 111 - HG13 ILE 83 far 0 59 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (8.53, 2.13, 32.11 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.1-4.1 4.7=100 H LEU 108 + HG2 GLN 111 OK 87 87 100 100 4.2-5.7 4.4/10165=67...(20) Violated in 0 structures by 0.00 A. Peak 3637 from cnoeabs.peaks (4.64, 2.13, 32.11 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.1-4.2 3.9=100 HG1 THR 110 - HG2 GLN 111 far 5 100 5 - 5.9-8.4 HA MET 11 - HG2 GLN 111 far 4 81 5 - 5.6-21.2 Violated in 0 structures by 0.00 A. Peak 3638 from cnoeabs.peaks (2.00, 2.13, 32.11 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-2.6 3.0=100 QE MET 59 + HG2 GLN 111 OK 46 99 75 62 1.9-7.4 10409/8373=27...(9) QE MET 11 - HG2 GLN 111 far 5 100 5 - 4.7-16.8 QE MET 113 - HG2 GLN 111 far 0 100 0 - 6.9-9.7 HB VAL 63 - HG2 GLN 111 far 0 99 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (1.90, 2.13, 32.11 ppm; 3.43 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 12 - HG2 GLN 111 far 0 71 0 - 5.1-18.7 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 5.2-10.7 HB2 MET 59 - HG2 GLN 111 far 0 81 0 - 5.7-9.3 HG2 PRO 12 - HG2 GLN 111 far 0 63 0 - 6.5-20.0 HB2 LYS 24 - HG2 GLN 111 far 0 100 0 - 7.0-17.8 HB ILE 101 - HG2 GLN 111 far 0 100 0 - 8.4-12.7 HG13 ILE 83 - HG2 GLN 111 far 0 90 0 - 8.5-11.4 HB2 GLN 62 - HG2 GLN 111 far 0 63 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 3640 from cnoeabs.peaks (2.13, 2.13, 32.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG2 GLN 111 OK 100 100 - 100 Peak 3641 from cnoeabs.peaks (2.78, 2.13, 32.11 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 GLN 111 far 8 81 10 - 5.6-10.5 HB3 ASN 139 - HG2 GLN 111 far 0 73 0 - 9.1-13.7 HB2 ASN 54 - HG2 GLN 111 far 0 57 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 3642 from cnoeabs.peaks (6.88, 2.13, 32.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3645 from cnoeabs.peaks (8.53, 2.78, 32.11 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.7-4.1 4.7=100 H LEU 108 + HG3 GLN 111 OK 78 87 90 99 3.8-6.9 4.4/9254=67, ~10220=56...(18) Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (4.64, 2.78, 32.11 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-4.2 3.9=100 HG1 THR 110 + HG3 GLN 111 OK 95 100 95 100 5.5-8.5 ~9284=82, 2.8/9283=49...(21) HA MET 11 - HG3 GLN 111 far 4 81 5 - 5.3-22.9 HA ASP 16 - HG3 GLN 111 far 0 87 0 - 9.3-19.5 HA ASN 139 - HG3 GLN 111 far 0 99 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 3647 from cnoeabs.peaks (2.00, 2.78, 32.11 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 59 + HG3 GLN 111 OK 81 99 90 91 3.0-7.3 10409/8372=63...(11) QE MET 11 - HG3 GLN 111 far 10 100 10 - 5.2-17.6 QE MET 113 - HG3 GLN 111 far 0 100 0 - 6.6-9.4 HB VAL 63 - HG3 GLN 111 far 0 99 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (1.90, 2.78, 32.11 ppm; 5.61 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 - HG3 GLN 111 poor 16 81 20 - 6.5-10.0 HB3 LEU 69 - HG3 GLN 111 far 15 99 15 - 5.3-10.8 HB2 LYS 24 - HG3 GLN 111 far 5 100 5 - 6.3-19.1 HG3 PRO 12 - HG3 GLN 111 far 4 71 5 - 5.0-20.0 HG2 PRO 12 - HG3 GLN 111 far 3 63 5 - 6.0-18.9 HG13 ILE 83 - HG3 GLN 111 far 0 90 0 - 8.7-12.0 HB ILE 101 - HG3 GLN 111 far 0 100 0 - 9.6-11.9 HB ILE 136 - HG3 GLN 111 far 0 93 0 - 9.8-14.0 HB2 ARG 144 - HG3 GLN 111 far 0 68 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 3649 from cnoeabs.peaks (2.13, 2.78, 32.11 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HG3 GLN 111 far 0 97 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3650 from cnoeabs.peaks (2.78, 2.78, 32.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 111 + HG3 GLN 111 OK 100 100 - 100 Peak 3651 from cnoeabs.peaks (6.88, 2.78, 32.11 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.1-4.0 3.5=100 HE21 GLN 25 - HG3 GLN 111 far 0 99 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (9.19, 3.91, 62.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HA TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 H ASP 65 - HA TYR 112 far 0 100 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (3.91, 3.91, 62.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HA TYR 112 OK 100 100 - 100 Peak 3656 from cnoeabs.peaks (3.25, 3.91, 62.06 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA TYR 112 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (3.41, 3.91, 62.06 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA TYR 112 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3658 from cnoeabs.peaks (6.93, 3.91, 62.06 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HA TYR 112 OK 100 100 100 100 2.0-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3661 from cnoeabs.peaks (8.12, 3.91, 62.06 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + HA TYR 112 OK 100 100 100 100 3.2-5.4 7415=100, 7435/9381=82...(14) H THR 107 - HA TYR 112 far 0 57 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3665 from cnoeabs.peaks (9.19, 3.25, 38.88 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.1-3.6 4.0=100 H ASP 65 - HB2 TYR 112 far 0 100 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (3.91, 3.25, 38.88 ppm; 6.25 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-3.0 2.9=100 HA LYS 86 - HB2 TYR 112 far 0 81 0 - 9.4-13.0 HA MET 46 - HB2 TYR 112 far 0 97 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (3.25, 3.25, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB2 TYR 112 OK 100 100 - 100 Peak 3668 from cnoeabs.peaks (3.41, 3.25, 38.88 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 74 - HB2 TYR 112 far 0 98 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (6.93, 3.25, 38.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 3672 from cnoeabs.peaks (3.61, 3.41, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 109 + HB3 TYR 112 OK 100 100 100 100 2.8-5.9 3528=100, 3527/1.8=98...(16) HA2 GLY 94 - HB3 TYR 112 far 4 71 5 - 7.8-14.2 Violated in 0 structures by 0.00 A. Peak 3673 from cnoeabs.peaks (9.19, 3.41, 38.88 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.1-3.2 4.0=100 H ASP 65 - HB3 TYR 112 far 0 100 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 3674 from cnoeabs.peaks (3.91, 3.41, 38.88 ppm; 6.26 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.2-3.0 2.9=100 HA LYS 86 - HB3 TYR 112 far 0 81 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3675 from cnoeabs.peaks (3.25, 3.41, 38.88 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB3 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3676 from cnoeabs.peaks (3.41, 3.41, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB3 TYR 112 OK 100 100 - 100 Peak 3679 from cnoeabs.peaks (8.87, 3.41, 38.88 ppm; 5.66 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HB3 TYR 112 OK 100 100 100 100 1.9-4.1 4.7=100 H ASN 84 - HB3 TYR 112 far 0 76 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3680 from cnoeabs.peaks (8.87, 4.00, 60.14 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HA MET 113 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3681 from cnoeabs.peaks (4.00, 4.00, 60.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 113 + HA MET 113 OK 100 100 - 100 Peak 3682 from cnoeabs.peaks (2.19, 4.00, 60.14 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 5 100 5 - 5.0-8.6 HG2 PRO 129 - HA MET 113 far 0 87 0 - 8.0-12.0 HB3 PRO 57 - HA MET 113 far 0 97 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 3683 from cnoeabs.peaks (2.27, 4.00, 60.14 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.7-3.8 3.7=100 HG2 GLU 120 - HA MET 113 far 0 63 0 - 6.1-10.1 HG3 PRO 129 - HA MET 113 far 0 99 0 - 8.6-11.9 HG2 GLU 131 - HA MET 113 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3684 from cnoeabs.peaks (2.25, 4.00, 60.14 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HA MET 113 OK 100 100 100 100 2.7-3.8 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HA MET 113 far 0 96 0 - 8.6-11.9 HG2 GLU 131 - HA MET 113 far 0 76 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3685 from cnoeabs.peaks (2.75, 4.00, 60.14 ppm; 4.61 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 113 + HA MET 113 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 114 + HA MET 113 OK 66 97 70 97 3.2-8.1 1.8/3821=34, 3694/3.0=33...(14) HB3 TYR 70 - HA MET 113 far 12 83 15 - 5.9-9.2 HB3 GLU 120 - HA MET 113 lone 1 76 35 6 4.8-8.8 9575/10293=2 HB3 MET 46 - HA MET 113 far 0 63 0 - 6.5-10.2 HB2 PHE 38 - HA MET 113 far 0 83 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (1.99, 4.00, 60.14 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 1.4-4.4 3724/3.0=94, 3722/3.0=82...(23) HB2 GLN 111 - HA MET 113 far 0 100 0 - 7.4-8.6 HB3 ARG 124 - HA MET 113 far 0 87 0 - 7.5-11.8 HG3 GLU 122 - HA MET 113 far 0 96 0 - 7.9-11.8 QE MET 59 - HA MET 113 far 0 100 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (7.38, 4.00, 60.14 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HA MET 113 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 49 - HA MET 113 far 0 100 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 3688 from cnoeabs.peaks (3.81, 2.19, 33.22 ppm; 5.11 A): 3 out of 7 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 2.7-5.6 3591=100, 9280/3724=90...(17) HA GLN 133 + HB2 MET 113 OK 69 83 95 88 3.9-7.3 9619/10301=41...(8) HD2 PRO 118 + HB2 MET 113 OK 33 90 75 49 4.2-8.1 9572/10301=18...(6) HA GLN 47 - HB2 MET 113 far 0 90 0 - 8.7-13.2 HB2 SER 127 - HB2 MET 113 far 0 57 0 - 8.9-13.6 HA LEU 66 - HB2 MET 113 far 0 97 0 - 9.3-11.8 HA3 GLY 50 - HB2 MET 113 far 0 99 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3689 from cnoeabs.peaks (8.87, 2.19, 33.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-3.6 4.1=100 H ASN 84 - HB2 MET 113 far 0 76 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3690 from cnoeabs.peaks (4.00, 2.19, 33.22 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 99 100 100 99 3.9-5.7 3.0/7398=60, 3699/1.8=34...(22) HB3 SER 127 - HB2 MET 113 far 0 97 0 - 8.7-14.3 HA LEU 69 - HB2 MET 113 far 0 100 0 - 8.7-13.4 HB3 SER 138 - HB2 MET 113 far 0 100 0 - 8.9-13.3 HB THR 107 - HB2 MET 113 far 0 87 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3691 from cnoeabs.peaks (2.19, 2.19, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 113 + HB2 MET 113 OK 100 100 - 100 Peak 3692 from cnoeabs.peaks (2.27, 2.19, 33.22 ppm; 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 113 + HB2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 113 + HB2 MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 63 0 - 7.6-11.3 HG3 PRO 129 - HB2 MET 113 far 0 99 0 - 8.0-13.4 HG2 GLU 131 - HB2 MET 113 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 3693 from cnoeabs.peaks (2.25, 2.19, 33.22 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HB2 MET 113 far 0 96 0 - 8.0-13.4 HG2 GLU 131 - HB2 MET 113 far 0 76 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 3694 from cnoeabs.peaks (2.75, 2.19, 33.22 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB2 MET 113 OK 77 97 85 93 1.8-7.8 3703/1.8=30...(17) HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 6.6-11.1 HB3 TYR 70 - HB2 MET 113 far 0 83 0 - 7.3-11.4 HB3 MET 46 - HB2 MET 113 far 0 63 0 - 8.1-11.6 HB3 ASP 137 - HB2 MET 113 far 0 100 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3695 from cnoeabs.peaks (1.99, 2.19, 33.22 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 1.5-3.6 3724=100, 3704/1.8=82...(16) HB2 GLN 111 - HB2 MET 113 far 0 100 0 - 6.4-9.8 QE MET 59 - HB2 MET 113 far 0 100 0 - 7.7-13.0 HG3 GLU 122 - HB2 MET 113 far 0 96 0 - 8.9-13.9 HB3 ARG 124 - HB2 MET 113 far 0 87 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3696 from cnoeabs.peaks (7.38, 2.19, 33.22 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HB2 MET 113 OK 100 100 100 100 2.2-4.4 4.7=97, 3.0/7384=83...(25) H ARG 49 - HB2 MET 113 far 0 100 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 3697 from cnoeabs.peaks (3.81, 2.27, 33.22 ppm; 4.73 A): 2 out of 10 assignments used, quality = 1.00: * HA THR 110 + HB3 MET 113 OK 100 100 100 100 3.2-5.2 3591/1.8=96...(18) HA GLN 133 + HB3 MET 113 OK 58 83 100 70 4.0-6.2 9337/3704=28...(6) HD2 PRO 118 - HB3 MET 113 poor 18 90 55 36 4.2-7.7 9572/9324=13...(5) HB2 SER 100 - HG2 GLN 62 far 4 43 10 - 6.0-14.7 HA ALA 104 - HG2 GLN 62 far 0 30 0 - 7.9-12.3 HA TYR 27 - HG2 GLN 62 far 0 35 0 - 8.2-17.3 HB2 SER 127 - HB3 MET 113 far 0 57 0 - 8.3-13.7 HA LEU 66 - HB3 MET 113 far 0 97 0 - 9.1-11.3 HA GLN 47 - HB3 MET 113 far 0 90 0 - 9.5-14.4 HA LEU 66 - HG2 GLN 62 far 0 51 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3698 from cnoeabs.peaks (8.87, 2.27, 33.22 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HB3 MET 113 OK 100 100 100 100 2.5-3.6 4.1=96, 7384/1.8=89...(20) H ASN 84 - HB3 MET 113 far 0 76 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 3699 from cnoeabs.peaks (4.00, 2.27, 33.22 ppm; 4.06 A): 2 out of 11 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 114 + HB3 MET 113 OK 68 100 70 98 3.8-5.7 3.0/7399=36, ~3696=35...(20) HA VAL 63 - HG2 GLN 62 poor 6 30 20 - 4.2-6.9 HB3 SER 100 - HG2 GLN 62 far 0 49 0 - 6.1-13.4 HB3 SER 138 - HB3 MET 113 far 0 100 0 - 8.5-12.7 HB THR 107 - HG2 GLN 62 far 0 43 0 - 8.7-13.6 HA LEU 69 - HB3 MET 113 far 0 100 0 - 9.4-12.5 HB2 SER 138 - HB3 MET 113 far 0 100 0 - 9.5-14.1 HB2 SER 103 - HG2 GLN 62 far 0 49 0 - 9.7-16.1 HB3 SER 127 - HB3 MET 113 far 0 97 0 - 9.7-14.0 HA LEU 69 - HG2 GLN 62 far 0 57 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 3700 from cnoeabs.peaks (2.19, 2.27, 33.22 ppm; 3.07 A): 1 out of 9 assignments used, quality = 1.00: * HB2 MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 12 - HG2 GLN 62 poor 11 38 30 - 2.0-11.9 HB2 GLU 28 - HG2 GLN 62 far 2 35 5 - 4.1-15.6 HG2 GLU 28 - HG2 GLN 62 far 0 30 0 - 4.9-16.5 HB2 GLN 25 - HG2 GLN 62 far 0 29 0 - 5.4-13.4 HB2 MET 46 - HB3 MET 113 far 0 100 0 - 7.2-10.6 HB3 PRO 57 - HB3 MET 113 far 0 97 0 - 8.9-14.7 HG2 PRO 129 - HB3 MET 113 far 0 87 0 - 9.3-14.0 HB3 PRO 57 - HG2 GLN 62 far 0 51 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (2.27, 2.27, 33.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HB3 MET 113 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 45 45 - 100 Peak 3702 from cnoeabs.peaks (2.25, 2.27, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HB3 MET 113 + HB3 MET 113 OK 83 83 - 100 Reference assignment not found: HG2 MET 113 - HB3 MET 113 Peak 3703 from cnoeabs.peaks (2.75, 2.27, 33.22 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB3 MET 113 OK 59 97 70 87 1.7-8.6 3694/1.8=29, 10210=17...(18) HB2 ASN 96 - HG2 GLN 62 poor 10 51 20 - 2.2-12.2 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 6.1-10.8 HB3 TYR 70 - HB3 MET 113 far 0 83 0 - 7.3-10.9 HB3 MET 46 - HB3 MET 113 far 0 63 0 - 8.2-12.3 HB3 ASP 137 - HB3 MET 113 far 0 100 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3704 from cnoeabs.peaks (1.99, 2.27, 33.22 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: * QE MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-3.9 3724/1.8=96, 4.2=72...(15) QE MET 11 - HG2 GLN 62 poor 13 52 25 - 3.6-10.6 HB VAL 63 - HG2 GLN 62 far 0 57 0 - 5.4-7.9 QE MET 59 - HG2 GLN 62 far 0 56 0 - 6.4-9.1 HB2 GLN 111 - HB3 MET 113 far 0 100 0 - 7.2-9.0 HG3 GLU 122 - HB3 MET 113 far 0 96 0 - 8.6-14.2 QE MET 59 - HB3 MET 113 far 0 100 0 - 8.8-13.0 HB3 ARG 124 - HB3 MET 113 far 0 87 0 - 9.0-14.0 Violated in 2 structures by 0.01 A. Peak 3705 from cnoeabs.peaks (7.38, 2.27, 33.22 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HB3 MET 113 OK 100 100 100 100 2.2-4.3 4.7=100 H ARG 49 - HB3 MET 113 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 3706 from cnoeabs.peaks (8.87, 2.25, 32.48 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 1.3-4.4 3714/1.8=81, 7384/3.0=70...(26) H ASN 84 - HG2 MET 113 far 0 76 0 - 7.8-11.8 Violated in 3 structures by 0.04 A. Peak 3707 from cnoeabs.peaks (4.00, 2.25, 32.48 ppm; 4.24 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.7-3.8 3.7=100 HA LYS 114 + HG2 MET 113 OK 54 100 55 99 3.2-6.6 3.0/3713=43, 3690/3.0=29...(23) HA LEU 69 - HG2 MET 113 far 0 100 0 - 6.6-12.4 HB THR 107 - HG2 MET 113 far 0 87 0 - 8.8-13.1 HB3 SER 138 - HG2 MET 113 far 0 100 0 - 9.3-13.0 HB3 SER 127 - HG2 MET 113 far 0 97 0 - 9.6-14.6 HA GLU 81 - HG2 MET 113 far 0 76 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3708 from cnoeabs.peaks (2.19, 2.25, 32.48 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HG2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 6.6-10.9 HB3 PRO 57 - HG2 MET 113 far 0 97 0 - 7.8-14.2 HG2 PRO 129 - HG2 MET 113 far 0 87 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 3709 from cnoeabs.peaks (2.27, 2.25, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 MET 113 + HG2 MET 113 OK 83 83 - 100 Reference assignment not found: HB3 MET 113 - HG2 MET 113 Peak 3710 from cnoeabs.peaks (2.25, 2.25, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 113 + HG2 MET 113 OK 100 100 - 100 Peak 3711 from cnoeabs.peaks (2.75, 2.25, 32.48 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 + HG2 MET 113 OK 28 97 40 71 1.8-8.3 3694/3.0=18, 3727/3.3=15...(16) HB3 MET 46 - HG2 MET 113 far 0 63 0 - 6.8-12.5 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 7.1-10.9 HB3 TYR 70 - HG2 MET 113 far 0 83 0 - 7.3-11.1 HE3 LYS 76 - HG2 MET 113 far 0 95 0 - 8.5-16.7 HB3 ASP 137 - HG2 MET 113 far 0 100 0 - 9.0-12.3 HB2 ASN 96 - HG2 MET 113 far 0 97 0 - 9.4-23.3 Violated in 0 structures by 0.00 A. Peak 3712 from cnoeabs.peaks (1.99, 2.25, 32.48 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 2.2-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 100 0 - 5.9-9.6 QE MET 59 - HG2 MET 113 far 0 100 0 - 7.7-12.7 HG3 GLU 122 - HG2 MET 113 far 0 96 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (7.38, 2.25, 32.48 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HG2 MET 113 OK 100 100 100 100 1.8-5.2 3.0/3706=89, 3729/3.3=88...(34) H ARG 49 - HG2 MET 113 far 0 100 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (8.87, 2.75, 32.48 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 2.8-4.5 7387=71, 3706/1.8=68...(25) H ASN 84 - HG3 MET 113 far 0 76 0 - 7.8-11.3 Violated in 5 structures by 0.08 A. Peak 3715 from cnoeabs.peaks (4.00, 2.75, 32.48 ppm; 4.14 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 113 + HG3 MET 113 OK 100 100 100 100 2.1-4.2 3.7=100 HA LYS 114 + HG3 MET 113 OK 30 100 30 99 4.7-6.7 ~3713=30, 3690/3.0=28...(24) HA LEU 69 - HG3 MET 113 far 0 100 0 - 7.9-12.1 HB3 SER 127 - HG3 MET 113 far 0 97 0 - 8.2-13.5 HB THR 107 - HG3 MET 113 far 0 87 0 - 9.1-14.0 HB3 SER 138 - HG3 MET 113 far 0 100 0 - 9.2-12.5 HA GLU 81 - HG3 MET 113 far 0 76 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3716 from cnoeabs.peaks (2.19, 2.75, 32.48 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 129 - HG3 MET 113 far 0 87 0 - 7.2-13.7 HB2 MET 46 - HG3 MET 113 far 0 100 0 - 7.4-11.1 HB3 PRO 57 - HG3 MET 113 far 0 97 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 3717 from cnoeabs.peaks (2.27, 2.75, 32.48 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 113 + HG3 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG3 MET 113 far 0 63 0 - 7.2-13.4 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 7.3-13.2 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (2.25, 2.75, 32.48 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HG3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 113 + HG3 MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 7.3-13.2 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (2.75, 2.75, 32.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 113 + HG3 MET 113 OK 100 100 - 100 Peak 3720 from cnoeabs.peaks (1.99, 2.75, 32.48 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.4 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 100 0 - 7.2-10.0 QE MET 59 - HG3 MET 113 far 0 100 0 - 9.0-12.8 HG3 GLU 122 - HG3 MET 113 far 0 96 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (8.87, 1.99, 15.64 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 1.8-4.4 7384/3724=62...(27) H ASN 84 - QE MET 113 far 0 76 0 - 6.0-9.9 Violated in 8 structures by 0.27 A. Peak 3723 from cnoeabs.peaks (4.00, 1.99, 15.64 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HA MET 113 + QE MET 113 OK 100 100 100 100 1.4-4.4 3.0/3724=72, 3686=58...(22) HA LYS 114 + QE MET 113 OK 38 100 40 95 2.7-6.7 3.0/3729=51...(22) HB3 SER 138 - QE MET 113 far 0 100 0 - 5.5-10.6 HA LEU 69 - QE MET 113 far 0 100 0 - 6.6-12.5 HB2 SER 138 - QE MET 113 far 0 100 0 - 6.6-11.8 HB3 SER 127 - QE MET 113 far 0 97 0 - 6.6-11.3 HA GLU 81 - QE MET 113 far 0 76 0 - 7.6-10.8 HB THR 107 - QE MET 113 far 0 87 0 - 8.4-11.2 HA GLU 122 - QE MET 113 far 0 100 0 - 9.5-13.9 HA LYS 123 - QE MET 113 far 0 83 0 - 9.7-15.0 Violated in 7 structures by 0.11 A. Peak 3724 from cnoeabs.peaks (2.19, 1.99, 15.64 ppm; 2.97 A): 1 out of 6 assignments used, quality = 0.98: * HB2 MET 113 + QE MET 113 OK 98 100 100 98 1.5-3.6 1.8/3704=46, 3695=44...(16) HB2 MET 46 - QE MET 113 far 0 100 0 - 5.8-10.6 HG2 PRO 129 - QE MET 113 far 0 87 0 - 7.6-11.5 HB3 PRO 57 - QE MET 113 far 0 97 0 - 8.0-12.8 HB3 LYS 86 - QE MET 113 far 0 93 0 - 9.6-14.3 HG2 GLU 75 - QE MET 113 far 0 100 0 - 9.7-15.7 Violated in 6 structures by 0.09 A. Peak 3725 from cnoeabs.peaks (2.27, 1.99, 15.64 ppm; 2.82 A): 2 out of 7 assignments used, quality = 0.99: * HB3 MET 113 + QE MET 113 OK 97 100 100 97 1.8-3.9 1.8/3724=69, 3704=43...(14) HG2 MET 113 + QE MET 113 OK 81 83 100 98 2.2-3.4 3.3=59, 3.0/3724=46...(15) HG2 GLU 120 - QE MET 113 far 3 63 5 - 3.9-10.0 HG2 GLU 131 - QE MET 113 far 0 100 0 - 6.6-9.7 HG3 PRO 129 - QE MET 113 far 0 99 0 - 7.4-10.7 HG3 GLU 81 - QE MET 113 far 0 90 0 - 7.9-12.5 HG3 GLU 75 - QE MET 113 far 0 87 0 - 9.7-15.7 Violated in 2 structures by 0.02 A. Peak 3726 from cnoeabs.peaks (2.25, 1.99, 15.64 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + QE MET 113 OK 99 100 100 99 2.2-3.4 3.3=70, 3.0/3724=51...(19) HB3 MET 113 + QE MET 113 OK 81 83 100 98 1.8-3.9 1.8/3724=75, 3704=38...(14) HG2 GLU 131 - QE MET 113 far 0 76 0 - 6.6-9.7 HG3 PRO 129 - QE MET 113 far 0 96 0 - 7.4-10.7 Violated in 1 structures by 0.01 A. Peak 3727 from cnoeabs.peaks (2.75, 1.99, 15.64 ppm; 3.17 A): 2 out of 11 assignments used, quality = 1.00: * HG3 MET 113 + QE MET 113 OK 100 100 100 100 2.3-3.4 3.3=85, 3.0/3724=57...(23) HE2 LYS 114 + QE MET 113 OK 46 97 60 79 2.3-7.8 10211=20, 3694/3724=17...(15) HB3 TYR 70 - QE MET 113 far 8 83 10 - 4.5-10.9 HB3 GLU 120 - QE MET 113 far 8 76 10 - 4.2-9.7 HB3 ASP 137 - QE MET 113 far 0 100 0 - 6.0-9.9 HB3 MET 46 - QE MET 113 far 0 63 0 - 6.5-11.8 HE3 LYS 76 - QE MET 113 far 0 95 0 - 7.0-14.2 HE2 LYS 76 - QE MET 113 far 0 98 0 - 8.4-15.0 HB2 PHE 38 - QE MET 113 far 0 83 0 - 8.4-17.4 HB2 ASN 96 - QE MET 113 far 0 97 0 - 8.7-19.8 HB2 ASN 54 - QE MET 113 far 0 100 0 - 9.8-15.7 Violated in 4 structures by 0.02 A. Peak 3728 from cnoeabs.peaks (1.99, 1.99, 15.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 113 + QE MET 113 OK 100 100 - 100 Peak 3729 from cnoeabs.peaks (7.38, 1.99, 15.64 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 114 + QE MET 113 OK 100 100 100 100 3.1-4.9 7402=92, 3.0/3722=62...(26) H ARG 49 - QE MET 113 far 0 100 0 - 7.0-12.3 H GLY 77 - QE MET 113 far 0 73 0 - 9.5-13.9 Violated in 16 structures by 0.36 A. Peak 3730 from cnoeabs.peaks (7.38, 4.00, 58.65 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 49 - HA LYS 114 far 0 100 0 - 6.3-9.6 H LYS 114 - HA LEU 69 far 0 75 0 - 9.3-11.9 H GLY 77 - HA LEU 69 far 0 48 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3731 from cnoeabs.peaks (4.00, 4.00, 58.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HA LYS 114 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 89 89 - 100 HA LEU 69 + HA LEU 69 OK 75 75 - 100 Peak 3732 from cnoeabs.peaks (1.65, 4.00, 58.65 ppm; 3.06 A): 3 out of 17 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 68 + HA LEU 69 OK 38 69 60 91 3.7-5.2 1966/2.9=32, ~1974=20...(28) HB2 LEU 95 + HA LEU 69 OK 30 64 55 87 1.9-8.5 3.1/9066=33...(26) HG13 ILE 136 - HA LYS 114 far 5 100 5 - 4.0-10.2 HG2 ARG 140 - HA LYS 114 far 5 100 5 - 3.7-11.8 HB VAL 71 - HA LEU 69 far 0 64 0 - 4.8-6.2 HB3 LEU 26 - HA LEU 69 far 0 64 0 - 6.2-12.2 HD3 LYS 93 - HA LEU 69 far 0 75 0 - 6.5-11.8 HD2 LYS 93 - HA LEU 69 far 0 42 0 - 7.0-12.4 HG2 ARG 124 - HA GLU 122 far 0 82 0 - 7.4-9.5 HB2 PRO 57 - HA LEU 69 far 0 75 0 - 7.7-12.2 HG2 ARG 124 - HA LEU 69 far 0 68 0 - 8.0-11.0 HD2 LYS 24 - HA LEU 69 far 0 52 0 - 8.1-17.9 HB2 ARG 145 - HA LYS 114 far 0 87 0 - 8.4-20.9 HG3 LYS 34 - HA LEU 69 far 0 52 0 - 8.5-18.5 HB2 PRO 57 - HA LYS 114 far 0 100 0 - 9.8-13.0 HD2 LYS 48 - HA LYS 114 far 0 92 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 3733 from cnoeabs.peaks (1.44, 4.00, 58.65 ppm; 3.44 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 91 - HA LEU 69 far 3 65 5 - 4.8-7.0 HG2 LYS 24 - HA LEU 69 far 0 40 0 - 5.3-16.4 HB3 LYS 123 - HA GLU 122 far 0 82 0 - 5.7-6.6 HG3 LYS 93 - HA LEU 69 far 0 46 0 - 6.1-11.1 HG LEU 126 - HA GLU 122 far 0 60 0 - 6.1-10.0 HB3 LEU 66 - HA LEU 69 far 0 68 0 - 6.8-8.2 HG2 LYS 24 - HA LYS 114 far 0 63 0 - 9.3-24.1 HB2 LYS 76 - HA LEU 69 far 0 57 0 - 9.5-11.0 HB3 LEU 66 - HA LYS 114 far 0 96 0 - 9.6-12.7 HG LEU 126 - HA LEU 69 far 0 48 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (0.45, 4.00, 58.65 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.4-4.2 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 46 0 - 5.2-6.8 Violated in 9 structures by 0.10 A. Peak 3735 from cnoeabs.peaks (1.05, 4.00, 58.65 ppm; 3.30 A): 4 out of 10 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.1-3.9 3777=100, 2.9/3737=43...(25) QG2 THR 110 + HA LYS 114 OK 34 78 50 87 3.9-5.9 10638/3737=22...(16) HG13 ILE 91 + HA LEU 69 OK 27 74 45 81 3.7-7.1 2967/8975=39...(13) QG2 VAL 53 + HA LYS 114 OK 21 100 30 69 4.4-8.4 ~9870=24, 9808/10198=19...(9) QD2 LEU 26 - HA LEU 69 far 5 52 10 - 3.4-9.4 HB2 LEU 116 - HA LYS 114 far 0 89 0 - 6.8-8.7 HB2 LEU 116 - HA LEU 69 far 0 61 0 - 7.3-11.1 HB2 LEU 116 - HA GLU 122 far 0 74 0 - 9.2-12.4 HG2 ARG 35 - HA LEU 69 far 0 61 0 - 9.5-16.0 QG2 THR 110 - HA LEU 69 far 0 52 0 - 9.7-11.6 Violated in 4 structures by 0.03 A. Peak 3736 from cnoeabs.peaks (1.41, 4.00, 58.65 ppm; 3.68 A): 2 out of 12 assignments used, quality = 0.97: * HD2 LYS 114 + HA LYS 114 OK 95 100 95 100 2.3-5.4 1.8/3799=64, 2.9/3777=64...(36) HB2 LEU 69 + HA LEU 69 OK 48 48 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HA LEU 69 far 3 59 5 - 4.8-7.0 HG2 LYS 24 - HA LEU 69 far 0 74 0 - 5.3-16.4 HG LEU 116 - HA LYS 114 far 0 100 0 - 6.0-7.9 HG3 LYS 93 - HA LEU 69 far 0 73 0 - 6.1-11.1 HG2 ARG 49 - HA LYS 114 far 0 81 0 - 6.3-9.4 HG LEU 116 - HA LEU 69 far 0 74 0 - 6.8-9.6 HB2 ARG 109 - HA LEU 69 far 0 42 0 - 8.0-12.3 HB2 ARG 109 - HA LYS 114 far 0 65 0 - 8.9-11.7 HG2 LYS 24 - HA LYS 114 far 0 100 0 - 9.3-24.1 HB2 ARG 35 - HA LEU 69 far 0 75 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (1.49, 4.00, 58.65 ppm; 3.64 A): 2 out of 11 assignments used, quality = 0.97: * HD3 LYS 114 + HA LYS 114 OK 90 100 90 100 3.6-5.3 3799=74, 2.9/3777=63...(34) HB2 GLU 122 + HA GLU 122 OK 74 74 100 100 2.2-3.0 3.0=100 HB2 LYS 123 - HA GLU 122 far 0 60 0 - 5.7-6.6 HG LEU 126 - HA GLU 122 far 0 48 0 - 6.1-10.0 HB3 LEU 29 - HA LEU 69 far 0 74 0 - 6.3-11.4 HG3 PRO 57 - HA LEU 69 far 0 44 0 - 7.1-10.0 HG3 PRO 57 - HA LYS 114 far 0 68 0 - 9.7-11.7 HG LEU 126 - HA LEU 69 far 0 38 0 - 9.8-12.4 HG2 LYS 34 - HA LEU 69 far 0 73 0 - 9.8-19.7 QB ALA 134 - HA LYS 114 far 0 95 0 - 9.8-12.6 HD3 LYS 114 - HA LEU 69 far 0 75 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (2.76, 4.00, 58.65 ppm; 3.93 A): 1 out of 15 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 1.8-4.6 3784/3777=62...(32) HG3 MET 113 - HA LYS 114 far 15 97 15 - 4.7-6.7 HB2 ASN 96 - HA LEU 69 far 3 54 5 - 4.3-12.9 HB3 TYR 119 - HA GLU 122 far 0 62 0 - 5.7-8.0 HG3 GLN 111 - HA LEU 69 far 0 54 0 - 7.0-12.2 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 7.1-9.6 HE3 LYS 76 - HA LEU 69 far 0 75 0 - 7.5-9.7 HG3 MET 113 - HA LEU 69 far 0 70 0 - 7.9-12.1 HB2 ASN 54 - HA LYS 114 far 0 98 0 - 8.0-14.4 HB3 TYR 119 - HA LYS 114 far 0 76 0 - 8.1-11.1 HE2 LYS 76 - HA LEU 69 far 0 75 0 - 8.1-10.6 HB2 ASP 41 - HA GLU 122 far 0 80 0 - 8.7-16.4 HE2 LYS 114 - HA LEU 69 far 0 75 0 - 9.2-15.8 HB3 PHE 43 - HA LYS 114 far 0 95 0 - 9.4-12.9 HB3 ASP 137 - HA LYS 114 far 0 95 0 - 9.5-14.2 Violated in 5 structures by 0.11 A. Peak 3739 from cnoeabs.peaks (2.82, 4.00, 58.65 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 1.9-4.9 3827/3737=73...(34) HB2 ASN 139 - HA LYS 114 far 5 100 5 - 5.1-15.0 HB3 ASN 139 - HA LYS 114 far 0 90 0 - 6.4-14.8 HB2 ASN 128 - HA GLU 122 far 0 62 0 - 7.0-13.8 HB3 ASP 41 - HA GLU 122 far 0 66 0 - 7.7-14.7 HB2 ASN 130 - HA GLU 122 far 0 89 0 - 9.5-16.5 HB3 ASN 54 - HA LYS 114 far 0 97 0 - 9.5-15.1 Violated in 3 structures by 0.05 A. Peak 3740 from cnoeabs.peaks (8.12, 4.00, 58.65 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * H TYR 115 + HA LYS 114 OK 100 100 100 100 3.4-3.6 3.6=100 H SER 138 - HA LYS 114 far 0 76 0 - 8.9-14.9 H THR 107 - HA LEU 69 far 0 36 0 - 9.2-12.2 H TYR 115 - HA LEU 69 far 0 75 0 - 9.2-12.6 H LEU 87 - HA LEU 69 far 0 75 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 3741 from cnoeabs.peaks (4.64, 1.65, 33.25 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 111 + HB2 LYS 114 OK 100 100 100 100 1.8-5.1 3614=82, 3615/1.8=74...(15) HG1 THR 110 + HB2 LYS 114 OK 28 100 30 93 4.6-7.0 3.0/9289=32, 3753/1.8=28...(16) HA ASN 139 - HB2 LYS 114 far 0 99 0 - 8.1-17.7 HA MET 11 - HB2 LYS 114 far 0 81 0 - 9.4-27.2 Violated in 6 structures by 0.08 A. Peak 3742 from cnoeabs.peaks (7.38, 1.65, 33.25 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-3.6 7404=84, 6457/1.8=73...(20) H ARG 49 - HB2 LYS 114 far 0 100 0 - 7.7-11.9 Violated in 14 structures by 0.13 A. Peak 3743 from cnoeabs.peaks (4.00, 1.65, 33.25 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.5-6.6 HA3 GLY 143 - HB2 LYS 114 far 0 68 0 - 8.6-21.1 HB THR 107 - HB2 LYS 114 far 0 87 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 3744 from cnoeabs.peaks (1.65, 1.65, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 114 + HB2 LYS 114 OK 100 100 - 100 Peak 3745 from cnoeabs.peaks (1.44, 1.65, 33.25 ppm; 2.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 24 - HB2 LYS 114 far 0 63 0 - 8.7-23.4 HB3 LEU 66 - HB2 LYS 114 far 0 96 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3746 from cnoeabs.peaks (0.45, 1.65, 33.25 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3747 from cnoeabs.peaks (1.05, 1.65, 33.25 ppm; 3.49 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 110 + HB2 LYS 114 OK 70 78 95 94 2.1-5.1 9290/3789=30...(17) QG2 VAL 53 + HB2 LYS 114 OK 54 100 60 90 3.5-7.3 2.1/9870=36...(16) HB2 LEU 116 - HB2 LYS 114 far 0 89 0 - 7.0-9.8 QD2 LEU 26 - HB2 LYS 114 far 0 78 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3748 from cnoeabs.peaks (1.41, 1.65, 33.25 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.2-3.8 3789=100, 1.8/3800=74...(41) HG LEU 116 - HB2 LYS 114 far 0 100 0 - 5.1-8.0 HG2 ARG 49 - HB2 LYS 114 far 0 81 0 - 7.3-11.2 HB2 ARG 109 - HB2 LYS 114 far 0 65 0 - 8.0-12.3 HG2 LYS 24 - HB2 LYS 114 far 0 100 0 - 8.7-23.4 HB2 LEU 69 - HB2 LYS 114 far 0 73 0 - 9.8-12.2 Violated in 16 structures by 0.11 A. Peak 3749 from cnoeabs.peaks (1.49, 1.65, 33.25 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.9-4.2 3800=100, 1.8/3789=78...(40) HG3 PRO 57 - HB2 LYS 114 far 0 68 0 - 7.1-10.6 Violated in 19 structures by 0.55 A. Peak 3750 from cnoeabs.peaks (2.76, 1.65, 33.25 ppm; 4.90 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-4.6 4.9=100 HG3 GLN 111 + HB2 LYS 114 OK 28 81 45 77 4.1-8.6 3.9/3741=57...(7) HG3 MET 113 - HB2 LYS 114 poor 19 97 20 - 5.0-8.6 HB2 ASN 54 - HB2 LYS 114 far 5 98 5 - 6.3-12.4 HB3 PHE 43 - HB2 LYS 114 far 0 95 0 - 8.2-11.9 HB2 ASN 96 - HB2 LYS 114 far 0 81 0 - 8.9-23.3 HB3 TYR 119 - HB2 LYS 114 far 0 76 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3751 from cnoeabs.peaks (2.82, 1.65, 33.25 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.8-4.7 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 14 97 15 - 7.2-12.9 HB2 ASN 139 - HB2 LYS 114 far 10 100 10 - 5.6-16.0 HB3 ASN 139 - HB2 LYS 114 far 5 90 5 - 6.2-15.2 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (8.12, 1.65, 33.25 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + HB2 LYS 114 OK 100 100 100 100 2.3-4.2 7420=100, 7421/1.8=90...(15) H THR 107 - HB2 LYS 114 far 0 57 0 - 9.5-13.0 Violated in 4 structures by 0.03 A. Peak 3753 from cnoeabs.peaks (4.64, 1.44, 33.25 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 111 + HB3 LYS 114 OK 100 100 100 100 2.1-4.5 3615=92, 3613/7405=63...(15) HG1 THR 110 + HB3 LYS 114 OK 57 100 60 95 4.0-8.3 ~9289=30, 3.0/3759=29...(18) HA ASN 139 - HB3 LYS 114 far 0 99 0 - 7.9-16.8 HA MET 11 - HB3 LYS 114 far 0 81 0 - 8.9-26.0 Violated in 1 structures by 0.01 A. Peak 3754 from cnoeabs.peaks (7.38, 1.44, 33.25 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.1-3.6 7405=100, 3742/1.8=73...(20) H ARG 49 - HB3 LYS 114 far 0 100 0 - 8.4-11.6 Violated in 4 structures by 0.04 A. Peak 3755 from cnoeabs.peaks (4.00, 1.44, 33.25 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 5.5-6.6 HB THR 107 - HB3 LYS 114 far 0 87 0 - 9.0-12.4 HA3 GLY 143 - HB3 LYS 114 far 0 68 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (1.65, 1.44, 33.25 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HB3 LYS 114 far 0 100 0 - 5.8-10.8 HG2 ARG 140 - HB3 LYS 114 far 0 100 0 - 5.8-12.0 HB2 ARG 145 - HB3 LYS 114 far 0 87 0 - 6.6-21.1 HB2 PRO 57 - HB3 LYS 114 far 0 100 0 - 7.2-10.2 HB2 LEU 95 - HB3 LYS 114 far 0 92 0 - 9.1-17.9 HD2 LYS 24 - HB3 LYS 114 far 0 78 0 - 9.8-22.5 Violated in 0 structures by 0.00 A. Peak 3757 from cnoeabs.peaks (1.44, 1.44, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HB3 LYS 114 OK 100 100 - 100 Peak 3758 from cnoeabs.peaks (0.45, 1.44, 33.25 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3759 from cnoeabs.peaks (1.05, 1.44, 33.25 ppm; 3.67 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 QG2 THR 110 + HB3 LYS 114 OK 75 78 100 95 1.9-4.9 9290/3.6=31...(18) QG2 VAL 53 + HB3 LYS 114 OK 41 100 45 92 3.7-7.9 ~9870=46, 8236/10260=41...(15) HB2 LEU 116 - HB3 LYS 114 far 0 89 0 - 7.2-9.4 QD2 LEU 26 - HB3 LYS 114 far 0 78 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (1.41, 1.44, 33.25 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.1-3.5 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 100 0 - 5.6-7.6 HB2 ARG 109 - HB3 LYS 114 far 0 65 0 - 7.5-11.7 HG2 LYS 24 - HB3 LYS 114 far 0 100 0 - 8.3-22.5 HG2 ARG 49 - HB3 LYS 114 far 0 81 0 - 8.4-12.1 HB2 LEU 69 - HB3 LYS 114 far 0 73 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3761 from cnoeabs.peaks (1.49, 1.44, 33.25 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 3.3-3.6 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 0 68 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 3762 from cnoeabs.peaks (2.76, 1.44, 33.25 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.0-4.2 4.9=100 HG3 MET 113 + HB3 LYS 114 OK 92 97 95 99 4.9-8.4 7410/7405=42, ~3707=40...(19) HG3 GLN 111 + HB3 LYS 114 OK 79 81 100 99 4.7-8.3 3.9/3615=96...(7) HB2 ASN 54 - HB3 LYS 114 far 15 98 15 - 5.9-13.7 HB3 PHE 43 - HB3 LYS 114 far 5 95 5 - 8.2-13.0 HB3 TYR 119 - HB3 LYS 114 far 0 76 0 - 9.2-12.4 HB2 ASN 96 - HB3 LYS 114 far 0 81 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (2.82, 1.44, 33.25 ppm; 6.40 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.9-4.2 4.9=100 HB2 ASN 139 - HB3 LYS 114 far 10 100 10 - 5.2-14.9 HB3 ASN 54 - HB3 LYS 114 far 10 97 10 - 7.3-14.1 HB3 ASN 139 - HB3 LYS 114 far 5 90 5 - 5.8-14.0 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (8.12, 1.44, 33.25 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.0-3.9 7421=100, 7420/1.8=80...(15) H THR 107 - HB3 LYS 114 far 0 57 0 - 9.2-12.7 Violated in 2 structures by 0.01 A. Peak 3765 from cnoeabs.peaks (7.38, 0.45, 24.49 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-4.5 7406=100, 3776/1.8=87...(33) H ARG 49 - HG2 LYS 114 far 0 100 0 - 7.8-13.0 Violated in 2 structures by 0.00 A. Peak 3766 from cnoeabs.peaks (4.00, 0.45, 24.49 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.4-4.2 3.6=100 HA MET 113 - HG2 LYS 114 far 0 100 0 - 5.2-7.6 HA3 GLY 143 - HG2 LYS 114 far 0 68 0 - 7.3-20.6 HB THR 107 - HG2 LYS 114 far 0 87 0 - 8.9-12.4 HB3 SER 138 - HG2 LYS 114 far 0 100 0 - 9.1-18.2 HB2 SER 138 - HG2 LYS 114 far 0 100 0 - 9.3-19.4 Violated in 5 structures by 0.07 A. Peak 3767 from cnoeabs.peaks (1.65, 0.45, 24.49 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 - HG2 LYS 114 far 5 100 5 - 4.2-12.2 HB2 ARG 145 - HG2 LYS 114 far 0 87 0 - 5.9-19.1 HG13 ILE 136 - HG2 LYS 114 far 0 100 0 - 6.5-10.9 HB2 PRO 57 - HG2 LYS 114 far 0 100 0 - 6.5-12.3 HD2 LYS 24 - HG2 LYS 114 far 0 78 0 - 8.8-23.4 Violated in 0 structures by 0.00 A. Peak 3768 from cnoeabs.peaks (1.44, 0.45, 24.49 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 24 - HG2 LYS 114 far 0 63 0 - 6.5-24.7 HB3 LEU 66 - HG2 LYS 114 far 0 96 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3769 from cnoeabs.peaks (0.45, 0.45, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG2 LYS 114 OK 100 100 - 100 Peak 3770 from cnoeabs.peaks (1.05, 0.45, 24.49 ppm; 2.57 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 110 + HG2 LYS 114 OK 42 78 80 67 1.9-4.9 9290/2.9=16...(14) QG2 VAL 53 - HG2 LYS 114 far 0 100 0 - 5.4-7.1 HB2 LEU 116 - HG2 LYS 114 far 0 89 0 - 8.1-11.4 QD2 LEU 26 - HG2 LYS 114 far 0 78 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 3771 from cnoeabs.peaks (1.41, 0.45, 24.49 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 116 - HG2 LYS 114 far 0 100 0 - 5.5-10.0 HG2 LYS 24 - HG2 LYS 114 far 0 100 0 - 6.5-24.7 HG2 ARG 49 - HG2 LYS 114 far 0 81 0 - 8.8-12.7 HB2 ARG 109 - HG2 LYS 114 far 0 65 0 - 8.9-11.8 HB2 LEU 69 - HG2 LYS 114 far 0 73 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 3772 from cnoeabs.peaks (1.49, 0.45, 24.49 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 HG3 PRO 57 - HG2 LYS 114 far 0 68 0 - 6.7-11.3 Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (2.76, 0.45, 24.49 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-4.1 3.7=100 HG3 GLN 111 - HG2 LYS 114 poor 10 81 30 41 3.6-8.7 3.9/8822=15, 3750/2.9=9...(6) HG3 MET 113 - HG2 LYS 114 far 5 97 5 - 4.7-9.2 HB2 ASN 54 - HG2 LYS 114 far 0 98 0 - 6.8-12.4 HB3 PHE 43 - HG2 LYS 114 far 0 95 0 - 9.1-13.2 Violated in 7 structures by 0.04 A. Peak 3774 from cnoeabs.peaks (2.82, 0.45, 24.49 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 3.2-4.1 3.7=100 HB2 ASN 139 - HG2 LYS 114 far 5 100 5 - 3.7-14.9 HB3 ASN 139 - HG2 LYS 114 far 5 90 5 - 4.2-14.6 HB3 ASN 54 - HG2 LYS 114 far 0 97 0 - 7.6-13.8 Violated in 0 structures by 0.00 A. Peak 3776 from cnoeabs.peaks (7.38, 1.05, 24.49 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.5-4.3 7406/1.8=76, 6457/2.9=75...(30) H ARG 49 - HG3 LYS 114 far 0 100 0 - 7.2-12.1 Violated in 5 structures by 0.03 A. Peak 3777 from cnoeabs.peaks (4.00, 1.05, 24.49 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.1-3.9 3.6=73, 3737/2.9=43...(26) HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.0-7.5 HB3 SER 138 - HG3 LYS 114 far 0 100 0 - 8.2-18.2 HA3 GLY 143 - HG3 LYS 114 far 0 68 0 - 8.5-21.5 HB2 SER 138 - HG3 LYS 114 far 0 100 0 - 8.7-19.6 HB THR 107 - HG3 LYS 114 far 0 87 0 - 9.5-12.8 Violated in 6 structures by 0.08 A. Peak 3778 from cnoeabs.peaks (1.65, 1.05, 24.49 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 - HG3 LYS 114 far 5 100 5 - 3.0-13.0 HG13 ILE 136 - HG3 LYS 114 far 5 100 5 - 4.8-10.7 HB2 PRO 57 - HG3 LYS 114 far 0 100 0 - 7.4-12.6 HB2 ARG 145 - HG3 LYS 114 far 0 87 0 - 7.6-19.9 HD2 LYS 24 - HG3 LYS 114 far 0 78 0 - 7.7-23.6 Violated in 0 structures by 0.00 A. Peak 3779 from cnoeabs.peaks (1.44, 1.05, 24.49 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 24 - HG3 LYS 114 far 0 63 0 - 5.9-25.4 HB3 LEU 66 - HG3 LYS 114 far 0 96 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 3780 from cnoeabs.peaks (0.45, 1.05, 24.49 ppm; 2.52 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3781 from cnoeabs.peaks (1.05, 1.05, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 114 + HG3 LYS 114 OK 100 100 - 100 Peak 3782 from cnoeabs.peaks (1.41, 1.05, 24.49 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 116 - HG3 LYS 114 far 0 100 0 - 5.1-9.6 HG2 LYS 24 - HG3 LYS 114 far 0 100 0 - 5.9-25.4 HG2 ARG 49 - HG3 LYS 114 far 0 81 0 - 7.3-11.4 HB2 ARG 109 - HG3 LYS 114 far 0 65 0 - 8.2-11.8 HB2 LEU 69 - HG3 LYS 114 far 0 73 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (1.49, 1.05, 24.49 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 68 0 - 7.2-11.6 QB ALA 134 - HG3 LYS 114 far 0 95 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3784 from cnoeabs.peaks (2.76, 1.05, 24.49 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.0-3.5 3.7=86, 1.8/3825=53...(23) HG3 MET 113 - HG3 LYS 114 far 10 97 10 - 4.5-8.3 HG3 GLN 111 - HG3 LYS 114 far 4 81 5 - 4.6-8.8 HB2 ASN 54 - HG3 LYS 114 far 0 98 0 - 6.7-13.4 HB3 ASP 137 - HG3 LYS 114 far 0 95 0 - 8.8-16.7 HB3 PHE 43 - HG3 LYS 114 far 0 95 0 - 9.5-12.6 HB3 TYR 119 - HG3 LYS 114 far 0 76 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3785 from cnoeabs.peaks (2.82, 1.05, 24.49 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.0-4.0 3.7=100 HB2 ASN 139 - HG3 LYS 114 far 5 100 5 - 3.2-15.4 HB3 ASN 139 - HG3 LYS 114 far 5 90 5 - 4.4-14.9 HB3 ASN 54 - HG3 LYS 114 far 0 97 0 - 7.8-14.7 Violated in 0 structures by 0.00 A. Peak 3787 from cnoeabs.peaks (7.38, 1.41, 29.25 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.3-5.6 7409/1.8=94...(36) H ARG 49 - HD2 LYS 114 far 0 100 0 - 8.9-12.6 Violated in 2 structures by 0.04 A. Peak 3788 from cnoeabs.peaks (4.00, 1.41, 29.25 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-5.4 3736=100, 3737/1.8=82...(36) HA MET 113 + HD2 LYS 114 OK 35 100 40 88 4.0-8.7 3.6/3787=43...(16) HB3 SER 138 - HD2 LYS 114 far 0 100 0 - 8.7-18.6 HB THR 107 - HD2 LYS 114 far 0 87 0 - 8.9-11.9 HB2 SER 138 - HD2 LYS 114 far 0 100 0 - 8.9-19.9 HA3 GLY 143 - HD2 LYS 114 far 0 68 0 - 9.3-20.4 HA VAL 63 - HD2 LYS 114 far 0 65 0 - 9.3-15.9 Violated in 6 structures by 0.10 A. Peak 3789 from cnoeabs.peaks (1.65, 1.41, 29.25 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 3.2-3.8 3748=89, 3800/1.8=69...(41) HG13 ILE 136 - HD2 LYS 114 far 5 100 5 - 4.3-11.2 HG2 ARG 140 - HD2 LYS 114 far 0 100 0 - 5.8-13.3 HB2 PRO 57 - HD2 LYS 114 far 0 100 0 - 6.0-11.4 HB2 ARG 145 - HD2 LYS 114 far 0 87 0 - 6.6-20.8 HD2 LYS 24 - HD2 LYS 114 far 0 78 0 - 7.3-23.1 Violated in 19 structures by 0.23 A. Peak 3790 from cnoeabs.peaks (1.44, 1.41, 29.25 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.1-3.5 3.6=100 HG2 LYS 24 - HD2 LYS 114 far 0 63 0 - 5.7-23.7 HB3 LEU 66 - HD2 LYS 114 far 0 96 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (0.45, 1.41, 29.25 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (1.05, 1.41, 29.25 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 + HD2 LYS 114 OK 69 78 95 93 1.7-5.3 9290=39, 10638/1.8=33...(20) QG2 VAL 53 - HD2 LYS 114 far 10 100 10 - 3.9-7.7 HB2 LEU 116 - HD2 LYS 114 far 0 89 0 - 6.4-11.0 QD2 LEU 26 - HD2 LYS 114 far 0 78 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (1.41, 1.41, 29.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 114 + HD2 LYS 114 OK 100 100 - 100 Peak 3794 from cnoeabs.peaks (1.49, 1.41, 29.25 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - HD2 LYS 114 far 0 68 0 - 5.5-10.1 Violated in 0 structures by 0.00 A. Peak 3795 from cnoeabs.peaks (2.76, 1.41, 29.25 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 113 - HD2 LYS 114 poor 16 97 25 67 2.4-9.4 3.7/3788=10, 3715/3736=9...(20) HG3 GLN 111 - HD2 LYS 114 far 4 81 5 - 4.1-7.2 HB2 ASN 54 - HD2 LYS 114 far 0 98 0 - 6.0-14.0 HB3 PHE 43 - HD2 LYS 114 far 0 95 0 - 8.2-13.5 HB3 TYR 119 - HD2 LYS 114 far 0 76 0 - 9.5-13.8 HB3 ASP 137 - HD2 LYS 114 far 0 95 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (2.82, 1.41, 29.25 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ASN 139 - HD2 LYS 114 far 5 100 5 - 3.9-16.4 HB3 ASN 139 - HD2 LYS 114 far 5 90 5 - 4.0-15.3 HB3 ASN 54 - HD2 LYS 114 far 0 97 0 - 6.6-14.9 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (7.38, 1.49, 29.25 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.1-5.8 7409=100, 3742/3800=86...(32) H ASP 41 - HB2 GLU 122 far 0 59 0 - 9.1-15.5 H ARG 49 - HD3 LYS 114 far 0 100 0 - 9.7-12.8 H ARG 49 - HB2 GLU 122 far 0 61 0 - 9.9-12.4 Violated in 2 structures by 0.09 A. Peak 3799 from cnoeabs.peaks (4.00, 1.49, 29.25 ppm; 3.96 A): 3 out of 11 assignments used, quality = 1.00: * HA LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.6-5.3 3737=100, 3736/1.8=75...(35) HA GLU 122 + HB2 GLU 122 OK 61 61 100 100 2.2-3.0 3.0=100 HA LYS 123 + HB2 GLU 122 OK 39 44 90 99 4.2-5.7 ~7526=37, ~4079=29...(25) HA MET 113 - HD3 LYS 114 far 5 100 5 - 5.3-8.8 HB3 SER 138 - HD3 LYS 114 far 0 100 0 - 7.4-18.2 HB2 SER 138 - HD3 LYS 114 far 0 100 0 - 7.5-19.5 HB THR 107 - HD3 LYS 114 far 0 87 0 - 8.3-12.0 HA3 GLY 143 - HD3 LYS 114 far 0 68 0 - 8.3-20.7 HA MET 113 - HB2 GLU 122 far 0 61 0 - 9.3-13.5 HA VAL 63 - HD3 LYS 114 far 0 65 0 - 9.3-17.1 HA LEU 69 - HD3 LYS 114 far 0 100 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (1.65, 1.49, 29.25 ppm; 6.80 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.9-4.2 3.6=100 HG13 ILE 136 + HD3 LYS 114 OK 54 100 60 90 4.6-11.2 ~10752=36, 3822/3827=22...(14) HB2 PRO 57 - HD3 LYS 114 poor 20 100 20 - 5.1-12.3 HB2 ARG 145 - HD3 LYS 114 poor 17 87 20 - 5.9-20.5 HG2 ARG 124 - HB2 GLU 122 far 5 54 10 - 7.4-11.0 HG2 ARG 140 - HD3 LYS 114 lone 5 100 55 9 4.8-12.5 4608/9691=5, 11574/3341=1 HD3 LYS 48 - HB2 GLU 122 far 0 41 0 - 8.5-14.7 HD2 LYS 24 - HD3 LYS 114 far 0 78 0 - 9.0-23.6 HD2 LYS 48 - HB2 GLU 122 far 0 51 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (1.44, 1.49, 29.25 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.3-3.6 3.6=100 HB3 LYS 123 - HB2 GLU 122 poor 19 54 35 - 4.5-7.1 HG2 LYS 24 - HD3 LYS 114 far 0 63 0 - 7.1-25.4 HB3 LEU 66 - HD3 LYS 114 far 0 96 0 - 7.1-14.5 HG LEU 126 - HB2 GLU 122 far 0 38 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (0.45, 1.49, 29.25 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3803 from cnoeabs.peaks (1.05, 1.49, 29.25 ppm; 3.15 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 69 78 95 92 2.0-5.1 10638=34, 9290/1.8=33...(19) QG2 VAL 53 - HD3 LYS 114 far 0 100 0 - 5.3-8.4 HB2 LEU 116 - HD3 LYS 114 far 0 89 0 - 6.5-12.2 HB2 LEU 116 - HB2 GLU 122 far 0 48 0 - 6.8-12.1 QD2 LEU 26 - HD3 LYS 114 far 0 78 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 3804 from cnoeabs.peaks (1.41, 1.49, 29.25 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 - HD3 LYS 114 far 0 100 0 - 4.7-11.0 HB2 ARG 109 - HD3 LYS 114 far 0 65 0 - 7.1-11.3 HG2 LYS 24 - HD3 LYS 114 far 0 100 0 - 7.1-25.4 HB2 LEU 69 - HD3 LYS 114 far 0 73 0 - 7.8-14.2 HG2 ARG 49 - HB2 GLU 122 far 0 42 0 - 8.3-10.9 HG2 ARG 49 - HD3 LYS 114 far 0 81 0 - 9.0-12.9 HG LEU 116 - HB2 GLU 122 far 0 60 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (1.49, 1.49, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HD3 LYS 114 OK 100 100 - 100 HB2 GLU 122 + HB2 GLU 122 OK 48 48 - 100 Peak 3806 from cnoeabs.peaks (2.76, 1.49, 29.25 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 MET 113 - HD3 LYS 114 far 15 97 15 - 2.6-9.8 HG3 GLN 111 - HD3 LYS 114 far 8 81 10 - 3.6-8.0 HB3 TYR 119 - HB2 GLU 122 poor 8 39 20 - 3.2-7.1 HB2 ASN 54 - HD3 LYS 114 far 0 98 0 - 6.8-14.4 HB2 ASP 41 - HB2 GLU 122 far 0 53 0 - 7.5-14.9 HB3 ASP 137 - HD3 LYS 114 far 0 95 0 - 9.2-17.3 HB3 TYR 119 - HD3 LYS 114 far 0 76 0 - 9.5-14.2 HB3 PHE 43 - HD3 LYS 114 far 0 95 0 - 9.6-14.6 HB2 ASN 96 - HD3 LYS 114 far 0 81 0 - 9.8-24.8 HG3 MET 113 - HB2 GLU 122 far 0 56 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (2.82, 1.49, 29.25 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 ASN 139 - HD3 LYS 114 far 10 100 10 - 2.3-15.9 HB3 ASN 139 - HD3 LYS 114 far 5 90 5 - 2.3-14.9 HB3 ASP 41 - HB2 GLU 122 far 0 42 0 - 6.5-13.3 HB3 ASN 54 - HD3 LYS 114 far 0 97 0 - 7.2-15.8 HB2 ASN 128 - HB2 GLU 122 far 0 39 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (7.38, 2.76, 42.01 ppm; 4.16 A): 4 out of 5 assignments used, quality = 1.00: * H LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-4.9 3.0/3738=65, 7409/3.0=63...(36) H ASP 41 + HB2 ASP 41 OK 73 73 100 100 2.1-3.6 3.8=100 H GLY 77 + HE2 LYS 76 OK 21 68 45 70 3.7-7.3 3.6/2246=21, 6827/3.0=18...(9) H GLY 77 + HE3 LYS 76 OK 21 67 45 70 3.9-6.8 3.6/2247=21, 6827/3.0=18...(9) H ARG 49 - HE2 LYS 114 far 0 100 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (4.00, 2.76, 42.01 ppm; 4.63 A): 3 out of 17 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-4.6 3738=100, 3739/1.8=85...(33) HA MET 113 + HE2 LYS 114 OK 68 100 70 97 3.2-8.1 3685=38, 3821/1.8=34...(14) HA GLU 37 + HB2 ASP 41 OK 30 52 90 63 2.7-6.6 6289/3.8=38, 758=12...(7) HA GLU 81 - HE3 LYS 76 poor 7 69 40 24 4.2-10.4 ~8777=8, 8820/8803=7...(6) HA GLU 81 - HE2 LYS 76 poor 5 70 30 23 5.1-10.9 ~8777=8, 8820/8803=7...(6) HB3 SER 138 - HE2 LYS 114 far 0 100 0 - 6.4-17.0 HA GLU 75 - HE3 LYS 76 far 0 74 0 - 6.6-8.8 HA GLU 75 - HE2 LYS 76 far 0 75 0 - 6.7-8.8 HA LYS 123 - HB2 ASP 41 far 0 55 0 - 7.0-13.1 HB2 SER 138 - HE2 LYS 114 far 0 100 0 - 7.1-18.1 HA LEU 69 - HE3 LYS 76 far 0 96 0 - 7.5-9.7 HB3 SER 127 - HE3 LYS 76 far 0 91 0 - 8.1-15.3 HA LEU 69 - HE2 LYS 76 far 0 97 0 - 8.1-10.6 HB THR 107 - HE2 LYS 114 far 0 87 0 - 8.6-13.2 HA GLU 122 - HB2 ASP 41 far 0 75 0 - 8.7-16.4 HA LEU 69 - HE2 LYS 114 far 0 100 0 - 9.2-15.8 HB3 SER 127 - HE2 LYS 76 far 0 91 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 3811 from cnoeabs.peaks (1.65, 2.76, 42.01 ppm; 4.31 A): 2 out of 21 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.6 3789/3.0=79, 3800/3.0=78...(34) HG13 ILE 136 + HE2 LYS 114 OK 24 100 35 68 4.0-10.0 ~10752=22, 3822/1.8=15...(14) HG2 ARG 140 - HE2 LYS 114 far 10 100 10 - 3.9-11.5 HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 6.1-11.2 HB2 LEU 95 - HE3 LYS 76 far 0 85 0 - 6.8-15.5 HD3 LYS 93 - HE3 LYS 76 far 0 96 0 - 6.8-14.4 HB2 LEU 95 - HE2 LYS 76 far 0 86 0 - 7.0-15.3 HG2 ARG 89 - HE3 LYS 76 far 0 85 0 - 7.1-11.9 HB2 PRO 57 - HE2 LYS 114 far 0 100 0 - 7.3-13.8 HD3 LYS 93 - HE2 LYS 76 far 0 97 0 - 7.6-13.9 HD2 LYS 93 - HE3 LYS 76 far 0 59 0 - 7.6-15.5 HB2 ARG 145 - HE2 LYS 114 far 0 87 0 - 8.3-21.1 HD2 LYS 93 - HE2 LYS 76 far 0 60 0 - 8.5-15.3 HD3 LYS 48 - HB2 ASP 41 far 0 52 0 - 8.8-13.1 HD2 LYS 48 - HB2 ASP 41 far 0 64 0 - 9.0-12.3 HB2 MET 68 - HE3 LYS 76 far 0 91 0 - 9.1-13.6 HG2 ARG 124 - HE3 LYS 76 far 0 89 0 - 9.1-13.2 HB VAL 71 - HE3 LYS 76 far 0 85 0 - 9.1-11.5 HG2 ARG 124 - HE2 LYS 114 far 0 96 0 - 9.5-18.3 HB3 LEU 26 - HB2 ASP 41 far 0 64 0 - 9.5-14.7 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 9.6-11.8 Violated in 4 structures by 0.01 A. Peak 3813 from cnoeabs.peaks (0.45, 2.76, 42.01 ppm; 3.19 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.1 3824/1.8=67, 3.7=65...(21) QG2 VAL 82 + HE2 LYS 76 OK 53 65 100 82 1.3-4.2 8664/3.0=27...(22) QG2 VAL 82 + HE3 LYS 76 OK 53 64 100 82 1.4-3.6 8664/3.0=27...(22) Violated in 0 structures by 0.00 A. Peak 3814 from cnoeabs.peaks (1.05, 2.76, 42.01 ppm; 3.13 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.0-3.5 3784=71, 3825/1.8=44...(23) HG13 ILE 91 + HE3 LYS 76 OK 71 95 80 94 2.7-5.6 2.1/11059=25, ~8666=21...(20) QG2 THR 110 + HE2 LYS 114 OK 55 78 80 88 1.7-5.7 9290/3.0=26...(20) HG13 ILE 91 + HE2 LYS 76 OK 22 96 25 94 2.6-5.6 2.1/8983=26, ~8666=21...(20) HB2 LEU 116 - HE2 LYS 114 far 4 89 5 - 4.6-11.0 QG2 VAL 53 - HE2 LYS 114 far 0 100 0 - 5.1-8.4 QD2 LEU 26 - HB2 ASP 41 far 0 52 0 - 8.4-13.6 QG2 VAL 53 - HB2 ASP 41 far 0 75 0 - 8.5-10.3 HB2 LEU 116 - HB2 ASP 41 far 0 61 0 - 8.8-12.3 QD2 LEU 26 - HE2 LYS 114 far 0 78 0 - 8.9-14.7 QD2 LEU 26 - HE3 LYS 76 far 0 71 0 - 9.2-16.4 HG2 ARG 35 - HB2 ASP 41 far 0 61 0 - 9.3-13.8 Violated in 2 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (1.41, 2.76, 42.01 ppm; 3.00 A): 3 out of 18 assignments used, quality = 1.00: * HD2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 + HE3 LYS 76 OK 48 80 65 93 1.8-5.8 2.1/11059=23, ~8666=19...(22) HG12 ILE 91 + HE2 LYS 76 OK 30 81 40 93 3.2-5.4 2.1/8983=24, ~8666=19...(22) HG LEU 116 - HE2 LYS 114 far 15 100 15 - 3.7-10.4 HG3 LYS 93 - HE3 LYS 76 far 0 94 0 - 6.6-14.4 HG2 ARG 49 - HE2 LYS 114 far 0 81 0 - 6.6-12.1 HG3 LYS 93 - HE2 LYS 76 far 0 95 0 - 6.8-14.0 HB2 ARG 109 - HE2 LYS 114 far 0 65 0 - 6.9-11.3 HB2 LEU 69 - HE2 LYS 114 far 0 73 0 - 7.3-14.5 HG2 LYS 86 - HE3 LYS 76 far 0 82 0 - 7.8-10.5 HG2 LYS 36 - HB2 ASP 41 far 0 74 0 - 7.9-10.7 HG2 LYS 86 - HE2 LYS 76 far 0 83 0 - 8.1-11.2 HB2 ARG 109 - HE3 LYS 76 far 0 59 0 - 8.4-13.0 HG2 LYS 24 - HE2 LYS 114 far 0 100 0 - 8.6-24.4 HB2 ARG 109 - HE2 LYS 76 far 0 60 0 - 9.2-13.9 HB2 LEU 69 - HE3 LYS 76 far 0 67 0 - 9.4-12.0 HB2 ARG 35 - HB2 ASP 41 far 0 75 0 - 9.5-12.4 HG LEU 116 - HB2 ASP 41 far 0 74 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (1.49, 2.76, 42.01 ppm; 3.39 A): 1 out of 12 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 85 - HE3 LYS 76 poor 17 57 30 - 2.5-7.4 HG3 LYS 85 - HE2 LYS 76 poor 14 57 25 - 3.4-7.6 HG3 PRO 57 - HE2 LYS 114 far 0 68 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 48 0 - 6.2-12.1 HG LEU 126 - HE3 LYS 76 far 0 54 0 - 6.5-12.8 HB2 GLU 122 - HB2 ASP 41 far 0 61 0 - 7.5-14.9 HG LEU 126 - HE2 LYS 76 far 0 55 0 - 7.7-13.7 HG3 LYS 86 - HE3 LYS 76 far 0 67 0 - 7.9-11.4 QB ALA 134 - HE2 LYS 114 far 0 95 0 - 8.4-14.6 HG3 LYS 86 - HE2 LYS 76 far 0 68 0 - 8.6-12.0 HG2 LYS 34 - HB2 ASP 41 far 0 73 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (2.76, 2.76, 42.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 97 97 - 100 HE3 LYS 76 + HE3 LYS 76 OK 96 96 - 100 HB2 ASP 41 + HB2 ASP 41 OK 66 66 - 100 Peak 3818 from cnoeabs.peaks (2.82, 2.76, 42.01 ppm; 2.50 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 + HB2 ASP 41 OK 54 54 100 100 1.8-1.8 1.8=100 HB2 ASN 139 - HE2 LYS 114 far 5 100 5 - 2.4-15.1 HB3 ASN 139 - HE2 LYS 114 far 5 90 5 - 3.7-13.9 HB2 ASP 40 - HB2 ASP 41 far 4 73 5 - 3.8-5.7 HB3 ASN 54 - HE2 LYS 114 far 0 97 0 - 6.4-16.7 Violated in 0 structures by 0.00 A. Peak 3820 from cnoeabs.peaks (7.38, 2.82, 42.01 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-5.1 7409/3827=64...(30) H ARG 49 - HE3 LYS 114 far 0 100 0 - 7.7-11.6 Violated in 4 structures by 0.13 A. Peak 3821 from cnoeabs.peaks (4.00, 2.82, 42.01 ppm; 4.74 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-4.9 3739=100, 3738/1.8=95...(34) HA MET 113 + HE3 LYS 114 OK 73 100 75 97 3.7-8.3 3.6/3820=68, 3685/1.8=32...(13) HB3 SER 138 - HE3 LYS 114 far 0 100 0 - 7.8-18.4 HB2 SER 138 - HE3 LYS 114 far 0 100 0 - 8.5-19.6 HB THR 107 - HE3 LYS 114 far 0 87 0 - 8.9-13.2 Violated in 1 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (1.65, 2.82, 42.01 ppm; 4.68 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.8-4.7 2.9/3824=89...(37) HG13 ILE 136 + HE3 LYS 114 OK 28 100 40 71 4.0-11.2 2.1/10752=20...(12) HG2 ARG 140 - HE3 LYS 114 far 5 100 5 - 5.2-13.1 HB2 PRO 57 - HE3 LYS 114 far 0 100 0 - 7.4-13.6 HB2 ARG 145 - HE3 LYS 114 far 0 87 0 - 8.0-21.3 HD2 LYS 24 - HE3 LYS 114 far 0 78 0 - 8.6-23.5 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (0.45, 2.82, 42.01 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 3.2-4.1 3.7=70, 2.9/3826=59...(25) Violated in 19 structures by 0.43 A. Peak 3825 from cnoeabs.peaks (1.05, 2.82, 42.01 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-4.0 1.8/3824=68, 3.7=66...(25) QG2 THR 110 + HE3 LYS 114 OK 51 78 75 87 2.5-6.2 9290/3826=28...(16) QG2 VAL 53 - HE3 LYS 114 far 5 100 5 - 3.6-7.9 HB2 LEU 116 - HE3 LYS 114 far 4 89 5 - 4.5-10.4 QD2 LEU 26 - HE3 LYS 114 far 0 78 0 - 8.6-13.8 Violated in 4 structures by 0.04 A. Peak 3826 from cnoeabs.peaks (1.41, 2.82, 42.01 ppm; 2.85 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-2.9 3.0=87, 1.8/3827=65...(18) HG LEU 116 - HE3 LYS 114 far 15 100 15 - 3.7-9.4 HB2 ARG 109 - HE3 LYS 114 far 0 65 0 - 5.8-12.0 HG2 ARG 49 - HE3 LYS 114 far 0 81 0 - 6.3-12.0 HG2 LYS 24 - HE3 LYS 114 far 0 100 0 - 7.5-25.5 HB2 LEU 69 - HE3 LYS 114 far 0 73 0 - 8.0-14.6 Violated in 7 structures by 0.02 A. Peak 3827 from cnoeabs.peaks (1.49, 2.82, 42.01 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.7-3.0 3.0=91, 1.8/3826=67...(16) HG3 PRO 57 - HE3 LYS 114 far 0 68 0 - 6.3-12.2 QB ALA 134 - HE3 LYS 114 far 0 95 0 - 9.1-14.9 Violated in 12 structures by 0.05 A. Peak 3828 from cnoeabs.peaks (2.76, 2.82, 42.01 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HE2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 113 - HE3 LYS 114 far 10 97 10 - 2.1-8.6 HG3 GLN 111 - HE3 LYS 114 far 4 81 5 - 3.8-9.5 HB2 ASN 54 - HE3 LYS 114 far 0 98 0 - 4.2-14.8 HB3 TYR 119 - HE3 LYS 114 far 0 76 0 - 7.8-13.6 HB3 PHE 43 - HE3 LYS 114 far 0 95 0 - 8.3-13.6 HB3 ASP 137 - HE3 LYS 114 far 0 95 0 - 8.5-16.8 HB2 ASN 96 - HE3 LYS 114 far 0 81 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 3829 from cnoeabs.peaks (2.82, 2.82, 42.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 114 + HE3 LYS 114 OK 100 100 - 100 Peak 3831 from cnoeabs.peaks (8.12, 4.51, 60.60 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 115 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (4.51, 4.51, 60.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HA TYR 115 OK 100 100 - 100 Peak 3833 from cnoeabs.peaks (2.95, 4.51, 60.60 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 115 + HA TYR 115 OK 100 100 100 100 2.2-2.4 2.9=100 HB3 TYR 27 - HA TYR 115 far 0 86 0 - 9.0-19.0 HE3 LYS 48 - HA TYR 115 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3834 from cnoeabs.peaks (2.69, 4.51, 60.60 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HA TYR 115 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 MET 46 + HA TYR 115 OK 53 56 100 94 2.4-5.2 4.2/10488=69...(14) HB2 PHE 43 - HA TYR 115 poor 20 99 20 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (7.31, 4.51, 60.60 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HA TYR 115 OK 100 100 100 100 2.1-3.1 3.7=99, 7431/3.0=63...(20) H PHE 67 - HA TYR 115 far 0 91 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (8.12, 2.95, 41.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 TYR 115 OK 100 100 100 100 3.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3840 from cnoeabs.peaks (4.51, 2.95, 41.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (2.95, 2.95, 41.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HB2 TYR 115 OK 100 100 - 100 Peak 3842 from cnoeabs.peaks (2.69, 2.95, 41.04 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HB2 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 + HB2 TYR 115 OK 22 57 45 84 2.9-7.0 4.2/10691=36, ~4725=19...(16) HB2 PHE 43 - HB2 TYR 115 poor 12 100 25 48 5.0-7.7 ~964=10, ~4569=9...(10) Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (7.31, 2.95, 41.04 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB2 TYR 115 far 0 92 0 - 6.8-11.1 Violated in 0 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (8.12, 2.69, 41.04 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * H TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.5-3.1 4.0=100 H HIS 14 + HB3 ASP 13 OK 75 78 100 96 2.1-4.5 4.5=77, 117/1.8=51...(6) H ASP 16 + HB3 ASP 16 OK 65 65 100 100 2.4-3.8 4.0=100 H HIS 14 - HB3 ASP 16 far 4 78 5 - 3.5-9.2 H ASP 16 - HB3 ASP 13 far 3 65 5 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (4.51, 2.69, 41.04 ppm; 3.86 A): 3 out of 5 assignments used, quality = 1.00: * HA TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.9-3.0 2.9=100 HA ASP 13 + HB3 ASP 13 OK 70 70 100 100 2.3-3.0 3.0=100 HA HIS 14 + HB3 ASP 13 OK 27 94 45 64 4.5-6.1 ~117=32, 3.0/122=19...(6) HA HIS 14 - HB3 ASP 16 far 5 94 5 - 5.2-9.3 HA ASP 13 - HB3 ASP 16 far 0 70 0 - 5.7-11.1 Violated in 0 structures by 0.00 A. Peak 3849 from cnoeabs.peaks (2.95, 2.69, 41.04 ppm; 3.86 A): 3 out of 14 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 + HB3 ASP 13 OK 36 82 55 80 2.4-7.8 9764/9763=17, ~8008=17...(13) HE3 LYS 61 + HB3 ASP 13 OK 26 82 40 81 1.9-8.8 9858/3.0=18, ~8008=17...(13) HB2 HIS 14 - HB3 ASP 13 poor 18 60 30 - 3.8-7.5 HB2 HIS 14 - HB3 ASP 16 poor 12 60 20 - 3.7-10.3 HE2 LYS 61 - HB3 ASP 16 far 4 82 5 - 4.0-16.1 HE3 LYS 61 - HB3 ASP 16 far 4 82 5 - 4.7-15.3 HB3 TYR 27 - HB3 TYR 115 far 0 87 0 - 7.1-16.6 HB3 TYR 27 - HB3 ASP 16 far 0 78 0 - 7.1-20.5 HB3 TYR 27 - HB3 ASP 13 far 0 78 0 - 8.6-21.9 HE2 LYS 93 - HB3 ASP 13 far 0 95 0 - 8.8-22.4 HE3 LYS 93 - HB3 ASP 13 far 0 89 0 - 8.8-21.9 HB3 PHE 67 - HB3 TYR 115 far 0 100 0 - 9.2-11.9 HB2 HIS 14 - HB3 TYR 115 far 0 68 0 - 9.7-23.1 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (2.69, 2.69, 41.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + HB3 TYR 115 OK 100 100 - 100 HB3 ASP 13 + HB3 ASP 13 OK 94 94 - 100 HB3 ASP 16 + HB3 ASP 16 OK 93 93 - 100 Peak 3851 from cnoeabs.peaks (7.31, 2.69, 41.04 ppm; 4.67 A): 1 out of 7 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HZ2 TRP 17 - HB3 ASP 16 poor 14 72 20 - 3.7-11.5 HZ2 TRP 17 - HB3 ASP 13 poor 8 72 35 32 1.9-10.0 5.0/10953=12...(4) H PHE 67 - HB3 TYR 115 far 0 92 0 - 6.5-9.7 H ASP 30 - HB3 ASP 16 far 0 95 0 - 8.0-23.4 QE PHE 106 - HB3 ASP 13 far 0 65 0 - 8.7-22.4 QD TYR 115 - HB3 ASP 16 far 0 95 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (8.38, 2.69, 41.04 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 116 + HB3 TYR 115 OK 100 100 100 100 2.0-3.8 4.7=79, 7435/7430=69...(16) H TYR 117 + HB3 TYR 115 OK 58 81 80 89 4.1-7.0 9386=55, 9406/4.0=33...(12) H SER 103 - HB3 ASP 13 far 0 76 0 - 8.4-19.1 H GLY 31 - HB3 ASP 16 far 0 72 0 - 9.6-24.4 Violated in 0 structures by 0.00 A. Peak 3855 from cnoeabs.peaks (4.73, 4.73, 54.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HA LEU 116 OK 100 100 - 100 Peak 3857 from cnoeabs.peaks (0.68, 4.73, 54.64 ppm; 6.16 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HA LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 66 + HA LEU 116 OK 96 97 100 99 3.1-7.6 ~10294=67, 7443/2.9=44...(15) QD2 LEU 39 + HA LEU 116 OK 69 97 95 76 4.4-8.9 3897/3.9=30, 3889/4.0=27...(8) QD1 ILE 83 - HA LEU 116 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 3862 from cnoeabs.peaks (8.38, 1.04, 44.17 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.7-4.0 3.9=100 H TYR 117 + HB2 LEU 116 OK 81 81 100 100 2.0-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 3863 from cnoeabs.peaks (4.73, 1.04, 44.17 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 + HB2 LEU 116 OK 83 83 100 100 3.9-6.2 3871/1.8=38, ~3901=34...(25) Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (1.04, 1.04, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 116 + HB2 LEU 116 OK 100 100 - 100 Peak 3865 from cnoeabs.peaks (0.68, 1.04, 44.17 ppm; 4.13 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HB2 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 66 + HB2 LEU 116 OK 87 97 90 100 3.6-6.8 ~9393=40, 9900=37...(38) QD2 LEU 39 + HB2 LEU 116 OK 33 97 40 86 3.6-8.2 3897/3.2=23...(20) QD1 ILE 83 - HB2 LEU 116 far 0 100 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 3866 from cnoeabs.peaks (1.40, 1.04, 44.17 ppm; 4.88 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 69 - HB2 LEU 116 far 13 85 15 - 5.0-9.8 HD2 LYS 114 - HB2 LEU 116 far 5 100 5 - 6.4-11.0 HB3 LEU 39 - HB2 LEU 116 far 3 68 5 - 5.9-10.3 HG2 ARG 49 - HB2 LEU 116 far 0 90 0 - 7.0-11.3 HG LEU 132 - HB2 LEU 116 far 0 71 0 - 7.6-9.8 HB2 ARG 35 - HB2 LEU 116 far 0 100 0 - 8.2-14.9 HG2 LYS 24 - HB2 LEU 116 far 0 98 0 - 8.5-19.8 Violated in 0 structures by 0.00 A. Peak 3867 from cnoeabs.peaks (0.99, 1.04, 44.17 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.0-2.8 3.1=100 QD2 LEU 116 + HB2 LEU 116 OK 85 85 100 100 1.9-3.2 3.2=100 QD2 LEU 69 - HB2 LEU 116 poor 17 83 20 - 3.0-8.6 HB2 LEU 39 - HB2 LEU 116 far 0 98 0 - 7.2-11.4 QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 7.2-12.0 HG3 ARG 35 - HB2 LEU 116 far 0 60 0 - 8.6-15.8 HG12 ILE 136 - HB2 LEU 116 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3868 from cnoeabs.peaks (1.01, 1.04, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB2 LEU 116 + HB2 LEU 116 OK 60 60 - 100 Reference assignment not found: QD2 LEU 116 - HB2 LEU 116 Peak 3869 from cnoeabs.peaks (8.40, 1.04, 44.17 ppm; 6.15 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB2 LEU 116 OK 100 100 100 100 2.0-4.6 4.5=100 H LEU 116 + HB2 LEU 116 OK 81 81 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (8.38, 0.68, 44.17 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.6-3.9 3.9=100 H TYR 117 + HB3 LEU 116 OK 81 81 100 100 1.6-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3871 from cnoeabs.peaks (4.73, 0.68, 44.17 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 + HB3 LEU 116 OK 83 83 100 100 3.8-5.6 3863/1.8=38, ~3901=34...(25) Violated in 0 structures by 0.00 A. Peak 3872 from cnoeabs.peaks (1.04, 0.68, 44.17 ppm; 3.54 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 116 OK 60 60 100 100 2.1-3.2 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 28 63 50 90 3.4-7.8 ~10228=17, ~10296=16...(29) QG2 VAL 53 - HB3 LEU 116 far 0 87 0 - 5.9-8.2 HG3 LYS 114 - HB3 LEU 116 far 0 89 0 - 5.9-10.9 QG2 THR 110 - HB3 LEU 116 far 0 100 0 - 7.7-10.4 HG13 ILE 91 - HB3 LEU 116 far 0 96 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 3873 from cnoeabs.peaks (0.68, 0.68, 44.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 116 + HB3 LEU 116 OK 100 100 - 100 Peak 3874 from cnoeabs.peaks (1.40, 0.68, 44.17 ppm; 4.69 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 69 + HB3 LEU 116 OK 21 85 25 99 5.3-9.0 3890/3.1=36, ~10229=25...(34) HD2 LYS 114 - HB3 LEU 116 far 5 100 5 - 5.0-10.2 HB3 LEU 39 - HB3 LEU 116 far 0 68 0 - 6.2-11.2 HG LEU 132 - HB3 LEU 116 far 0 71 0 - 7.1-9.8 HG2 ARG 49 - HB3 LEU 116 far 0 90 0 - 7.1-11.5 HG2 LYS 24 - HB3 LEU 116 far 0 98 0 - 8.6-19.8 HB2 ARG 35 - HB3 LEU 116 far 0 100 0 - 9.1-15.5 HB2 ARG 109 - HB3 LEU 116 far 0 78 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3875 from cnoeabs.peaks (0.99, 0.68, 44.17 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.0-2.7 3.1=100 QD2 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.1-3.2 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 52 83 65 97 3.4-7.8 ~10228=25, ~10296=23...(30) QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 7.1-12.6 HB2 LEU 39 - HB3 LEU 116 far 0 98 0 - 7.2-11.7 HG12 ILE 136 - HB3 LEU 116 far 0 100 0 - 8.2-13.3 HG3 ARG 35 - HB3 LEU 116 far 0 60 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3876 from cnoeabs.peaks (1.01, 0.68, 44.17 ppm; 4.23 A): 4 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.0-2.7 3.1=100 QD2 LEU 69 + HB3 LEU 116 OK 69 100 70 98 3.4-7.8 2046/3.0=30, ~10228=26...(30) HB2 LEU 116 + HB3 LEU 116 OK 60 60 100 100 1.8-1.8 1.8=100 HB2 LEU 39 - HB3 LEU 116 far 0 63 0 - 7.2-11.7 QG2 THR 110 - HB3 LEU 116 far 0 73 0 - 7.7-10.4 HG12 ILE 136 - HB3 LEU 116 far 0 87 0 - 8.2-13.3 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (8.40, 0.68, 44.17 ppm; 5.64 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB3 LEU 116 OK 100 100 100 100 1.6-4.4 4.5=100 H LEU 116 + HB3 LEU 116 OK 81 81 100 100 2.6-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3878 from cnoeabs.peaks (8.38, 1.40, 26.69 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 116 + HG LEU 116 OK 100 100 100 100 1.7-3.4 4.9=100 H TYR 117 + HG LEU 116 OK 80 81 100 99 3.1-4.9 4.5/7444=72, 3901/2.1=42...(17) H TYR 117 - HG2 ARG 49 far 5 51 10 - 6.8-10.5 H LEU 116 - HG2 ARG 49 far 4 72 5 - 5.8-9.9 Violated in 0 structures by 0.00 A. Peak 3879 from cnoeabs.peaks (4.73, 1.40, 26.69 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 116 + HG LEU 116 OK 100 100 100 100 2.8-3.7 3.6=100 HA TYR 117 + HG LEU 116 OK 83 83 100 100 5.3-6.7 2.9/3885=52, ~3901=47...(21) HA THR 51 + HG2 ARG 49 OK 70 70 100 100 6.0-7.9 ~8221=92, ~8226=79...(26) HA TYR 117 - HG2 ARG 49 poor 13 53 50 48 7.1-10.6 3.7/10720=24...(6) HA LEU 116 - HG2 ARG 49 poor 10 72 70 20 4.9-9.2 3.6/7453=8, 4665/10720=5...(4) HA THR 51 - HG LEU 116 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.04, 1.40, 26.69 ppm; 3.68 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 52 63 85 97 3.0-7.8 ~10228=27, ~10296=24...(33) QG2 VAL 53 - HG LEU 116 poor 17 87 40 48 4.3-6.7 10492/10491=12...(14) HG3 LYS 114 - HG LEU 116 far 4 89 5 - 5.1-9.6 QD2 LEU 116 - HG2 ARG 49 far 0 36 0 - 5.6-10.0 QG2 VAL 53 - HG2 ARG 49 far 0 56 0 - 5.9-9.0 QG2 THR 110 - HG LEU 116 far 0 100 0 - 6.7-8.8 HB2 LEU 116 - HG2 ARG 49 far 0 72 0 - 7.0-11.3 HG3 LYS 114 - HG2 ARG 49 far 0 58 0 - 7.3-11.4 QG2 THR 110 - HG2 ARG 49 far 0 71 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3881 from cnoeabs.peaks (0.68, 1.40, 26.69 ppm; 3.87 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 92 97 95 100 1.6-5.4 ~9393=49, 2.1/9865=48...(34) QD2 LEU 39 + HG LEU 116 OK 57 97 65 90 3.5-8.1 10950/11029=33...(21) HB3 LEU 116 - HG2 ARG 49 far 0 72 0 - 7.1-11.5 QD1 ILE 83 - HG LEU 116 far 0 100 0 - 7.3-9.5 QD2 LEU 66 - HG2 ARG 49 far 0 67 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (1.40, 1.40, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 116 + HG LEU 116 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 59 59 - 100 Peak 3883 from cnoeabs.peaks (0.99, 1.40, 26.69 ppm; 3.15 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 116 + HG LEU 116 OK 85 85 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 42 83 55 93 3.0-7.8 ~10228=19, ~10296=17...(32) QD2 LEU 116 - HG2 ARG 49 far 0 55 0 - 5.6-10.0 HB2 LEU 39 - HG LEU 116 far 0 98 0 - 6.5-10.9 QD1 LEU 29 - HG LEU 116 far 0 63 0 - 6.7-12.3 QD1 LEU 116 - HG2 ARG 49 far 0 72 0 - 7.6-11.5 HG3 ARG 35 - HG LEU 116 far 0 60 0 - 8.1-14.6 HG12 ILE 136 - HG LEU 116 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (1.01, 1.40, 26.69 ppm; 3.75 A): 4 out of 11 assignments used, quality = 1.00: * QD2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 116 OK 85 85 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 84 100 85 99 3.0-7.8 2046=32, ~10228=28...(34) HB2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.5-3.0 3.0=100 QD2 LEU 116 - HG2 ARG 49 far 0 72 0 - 5.6-10.0 HB2 LEU 39 - HG LEU 116 far 0 63 0 - 6.5-10.9 QG2 THR 110 - HG LEU 116 far 0 73 0 - 6.7-8.8 HB2 LEU 116 - HG2 ARG 49 far 0 36 0 - 7.0-11.3 QD1 LEU 116 - HG2 ARG 49 far 0 55 0 - 7.6-11.5 HG12 ILE 136 - HG LEU 116 far 0 87 0 - 9.2-12.6 QG2 THR 110 - HG2 ARG 49 far 0 46 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3885 from cnoeabs.peaks (8.40, 1.40, 26.69 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 117 + HG LEU 116 OK 99 100 100 99 3.1-4.9 4.5/7444=71, 3901/2.1=52...(17) H LEU 116 + HG LEU 116 OK 81 81 100 100 1.7-3.4 4.9=100 H TYR 117 - HG2 ARG 49 far 7 72 10 - 6.8-10.5 H LEU 116 - HG2 ARG 49 far 3 51 5 - 5.8-9.9 Violated in 0 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (8.38, 0.99, 27.97 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.0-4.3 4.6=100 H TYR 117 + QD1 LEU 116 OK 80 81 100 100 3.2-5.5 9386/10684=51...(21) H GLY 31 - QD1 LEU 116 far 0 81 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 3887 from cnoeabs.peaks (4.73, 0.99, 27.97 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.5-4.1 4.0=100 HA TYR 117 + QD1 LEU 116 OK 83 83 100 100 4.8-6.1 2.9/3893=52, ~3901=41...(21) HA THR 51 - QD1 LEU 116 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3888 from cnoeabs.peaks (1.04, 0.99, 27.97 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.0-2.8 3.1=100 QD2 LEU 69 + QD1 LEU 116 OK 63 63 100 100 1.6-5.2 2.1/10228=55...(39) QD2 LEU 116 + QD1 LEU 116 OK 60 60 100 100 1.9-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 9 87 10 - 4.9-7.1 HG3 LYS 114 - QD1 LEU 116 far 0 89 0 - 5.6-9.7 QG2 THR 110 - QD1 LEU 116 far 0 100 0 - 6.3-8.3 HG13 ILE 91 - QD1 LEU 116 far 0 96 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (0.68, 0.99, 27.97 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.0-2.7 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 97 97 100 100 1.7-3.9 2.1/9393=73...(43) QD2 LEU 39 + QD1 LEU 116 OK 80 97 85 98 2.3-6.5 11497/10690=30...(36) QD1 ILE 83 - QD1 LEU 116 far 0 100 0 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 3890 from cnoeabs.peaks (1.40, 0.99, 27.97 ppm; 3.43 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 + QD1 LEU 116 OK 75 85 90 99 2.0-6.6 3.2/10228=32...(40) HB3 LEU 39 - QD1 LEU 116 far 7 68 10 - 3.1-8.4 HD2 LYS 114 - QD1 LEU 116 far 0 100 0 - 5.4-9.2 HG2 LYS 24 - QD1 LEU 116 far 0 98 0 - 5.5-14.2 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 5.9-11.4 HG LEU 132 - QD1 LEU 116 far 0 71 0 - 6.8-9.3 HG2 ARG 49 - QD1 LEU 116 far 0 90 0 - 7.6-11.5 HG12 ILE 91 - QD1 LEU 116 far 0 76 0 - 8.0-11.2 HB2 ARG 109 - QD1 LEU 116 far 0 78 0 - 8.1-10.8 HG3 LYS 93 - QD1 LEU 116 far 0 96 0 - 9.1-14.0 HG2 LYS 36 - QD1 LEU 116 far 0 98 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (0.99, 0.99, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 116 + QD1 LEU 116 OK 100 100 - 100 Peak 3892 from cnoeabs.peaks (1.01, 0.99, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 116 + QD1 LEU 116 OK 85 85 - 100 Reference assignment not found: QD2 LEU 116 - QD1 LEU 116 Peak 3893 from cnoeabs.peaks (8.40, 0.99, 27.97 ppm; 5.29 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 117 + QD1 LEU 116 OK 100 100 100 100 3.2-5.5 9405/9398=59...(22) H LEU 116 + QD1 LEU 116 OK 81 81 100 100 3.0-4.3 4.6=100 H GLU 75 - QD1 LEU 116 far 0 97 0 - 8.2-10.7 H GLY 31 - QD1 LEU 116 far 0 100 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 3894 from cnoeabs.peaks (8.38, 1.01, 24.27 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.0-4.4 7444/2.1=85, 5.0=71...(22) H TYR 117 + QD2 LEU 116 OK 77 81 100 95 3.6-5.2 3893/2.1=29...(19) H GLY 31 - QD2 LEU 116 far 0 81 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (4.73, 1.01, 24.27 ppm; 6.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.0-3.1 3.9=100 HA TYR 117 + QD2 LEU 116 OK 83 83 100 100 5.7-6.7 2.9/3901=54...(21) HA THR 51 - QD2 LEU 116 far 0 99 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 3896 from cnoeabs.peaks (1.04, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QD2 LEU 116 + QD2 LEU 116 OK 60 60 - 100 Reference assignment not found: HB2 LEU 116 - QD2 LEU 116 Peak 3897 from cnoeabs.peaks (0.68, 1.01, 24.27 ppm; 3.16 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 99 100 100 99 2.1-3.2 3.2=99 QD2 LEU 66 + QD2 LEU 116 OK 97 97 100 100 1.6-3.9 8405/9392=38...(44) QD2 LEU 39 + QD2 LEU 116 OK 87 97 95 95 1.8-5.2 10950/9391=38...(32) QD1 ILE 83 - QD2 LEU 116 far 0 100 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (1.40, 1.01, 24.27 ppm; 3.04 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 39 + QD2 LEU 116 OK 24 68 50 69 2.6-6.5 3.0/9376=17, 3.2/3897=13...(26) HB2 LEU 69 - QD2 LEU 116 far 13 85 15 - 2.9-8.1 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 4.9-10.7 HG2 LYS 24 - QD2 LEU 116 far 0 98 0 - 5.0-14.6 HD2 LYS 114 - QD2 LEU 116 far 0 100 0 - 5.3-10.0 HG2 ARG 49 - QD2 LEU 116 far 0 90 0 - 5.6-10.0 HG LEU 132 - QD2 LEU 116 far 0 71 0 - 8.8-10.0 HG2 LYS 36 - QD2 LEU 116 far 0 98 0 - 8.8-12.2 HB2 ARG 109 - QD2 LEU 116 far 0 78 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (0.99, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 116 + QD2 LEU 116 OK 85 85 - 100 Reference assignment not found: QD1 LEU 116 - QD2 LEU 116 Peak 3900 from cnoeabs.peaks (1.01, 1.01, 24.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 116 + QD2 LEU 116 OK 100 100 - 100 Peak 3901 from cnoeabs.peaks (8.40, 1.01, 24.27 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 117 + QD2 LEU 116 OK 99 100 100 99 3.6-5.2 9405/9402=42...(20) H LEU 116 + QD2 LEU 116 OK 80 81 100 100 2.0-4.4 5.0=81, 7444/2.1=64...(23) H GLY 31 - QD2 LEU 116 far 0 100 0 - 8.9-14.3 H GLU 75 - QD2 LEU 116 far 0 97 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (4.75, 4.75, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 117 + HA TYR 117 OK 100 100 - 100 Peak 3908 from cnoeabs.peaks (8.40, 3.45, 37.52 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.2-3.9 3.9=100 H LEU 116 + HB2 TYR 117 OK 75 81 100 93 3.6-6.2 3914/1.8=35...(15) Violated in 0 structures by 0.00 A. Peak 3909 from cnoeabs.peaks (4.75, 3.45, 37.52 ppm; 6.16 A): 3 out of 3 assignments used, quality = 1.00: * HA TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 116 + HB2 TYR 117 OK 79 83 100 95 4.1-5.8 2.9/3908=39, 3915/1.8=33...(11) HA THR 51 + HB2 TYR 117 OK 25 68 50 73 6.5-10.3 ~10462=30, ~10648=25...(8) Violated in 0 structures by 0.00 A. Peak 3910 from cnoeabs.peaks (3.45, 3.45, 37.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 117 + HB2 TYR 117 OK 100 100 - 100 Peak 3911 from cnoeabs.peaks (3.22, 3.45, 37.52 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 117 + HB2 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 46 - HB2 TYR 117 poor 20 100 20 - 5.0-8.3 HD2 ARG 140 - HB2 TYR 117 far 5 100 5 - 4.9-13.3 HD3 ARG 140 - HB2 TYR 117 far 0 100 0 - 6.3-13.4 Violated in 0 structures by 0.00 A. Peak 3912 from cnoeabs.peaks (7.14, 3.45, 37.52 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * QD TYR 117 + HB2 TYR 117 OK 100 100 100 100 2.3-2.8 2.7=100 QE PHE 45 + HB2 TYR 117 OK 54 85 80 80 2.4-7.7 10722/3.0=40, ~11228=27...(10) QE TYR 115 - HB2 TYR 117 far 0 87 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 3914 from cnoeabs.peaks (8.40, 3.22, 37.52 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.5-3.9 3.9=100 H LEU 116 + HB3 TYR 117 OK 74 81 100 92 3.5-5.9 3908/1.8=34...(17) Violated in 0 structures by 0.00 A. Peak 3915 from cnoeabs.peaks (4.75, 3.22, 37.52 ppm; 6.38 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 116 + HB3 TYR 117 OK 81 83 100 98 4.3-6.1 2.9/3914=40, 3909/1.8=34...(16) HA THR 51 - HB3 TYR 117 poor 16 68 30 77 6.5-9.9 3.2/10462=35, ~10648=27...(8) Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (3.45, 3.22, 37.52 ppm; 5.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 117 + HB3 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 - HB3 TYR 117 far 10 100 10 - 5.6-10.9 HB3 PHE 45 - HB3 TYR 117 far 5 96 5 - 6.2-13.0 Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (3.22, 3.22, 37.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 117 + HB3 TYR 117 OK 100 100 - 100 Peak 3918 from cnoeabs.peaks (7.14, 3.22, 37.52 ppm; 4.98 A): 2 out of 3 assignments used, quality = 1.00: * QD TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.3-2.8 2.7=100 QE PHE 45 + HB3 TYR 117 OK 41 85 55 87 3.1-8.4 10722/3.0=45, ~11228=30...(13) QE TYR 115 - HB3 TYR 117 far 0 87 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (2.09, 3.83, 49.98 ppm; 4.97 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HD2 PRO 118 OK 86 97 90 99 4.6-6.9 673=35, 3951/3.0=32...(21) HD2 ARG 49 + HD2 PRO 118 OK 77 90 85 100 2.1-7.1 ~10983=61, ~11511=52...(24) HG2 GLU 122 - HD2 PRO 118 far 15 98 15 - 6.0-9.8 HB2 GLU 131 - HD2 PRO 118 far 0 100 0 - 8.0-13.2 HB VAL 53 - HD2 PRO 118 far 0 97 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (2.14, 3.83, 49.98 ppm; 5.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 + HD2 PRO 118 OK 26 99 35 76 3.0-9.5 3936/1.8=19, 3960/3.0=15...(14) HB3 GLN 133 - HD2 PRO 118 poor 20 99 20 - 4.6-10.2 HB VAL 73 - HD2 PRO 118 far 0 87 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3929 from cnoeabs.peaks (3.83, 3.83, 49.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD2 PRO 118 OK 100 100 - 100 Peak 3930 from cnoeabs.peaks (4.06, 3.83, 49.98 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 132 - HD2 PRO 118 far 10 96 10 - 5.0-10.1 HA VAL 53 - HD2 PRO 118 far 0 92 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (2.42, 4.06, 49.98 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HB3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 3.0-4.0 3.0=100 QE MET 46 + HD3 PRO 118 OK 94 100 95 99 3.5-8.4 10478/4.8=80...(15) HG2 GLN 133 + HD3 PRO 118 OK 50 100 55 91 4.8-9.4 2.9/3936=25, 4.5/7678=22...(16) HG3 GLN 133 + HD3 PRO 118 OK 46 100 50 92 3.7-9.9 2.9/3936=25, 4.5/7678=22...(16) HG2 MET 46 - HD3 PRO 118 poor 18 57 35 88 6.9-9.8 3.3/10485=29, ~3974=26...(12) HG3 GLU 131 - HD3 PRO 118 poor 15 76 20 - 6.6-13.5 Violated in 0 structures by 0.00 A. Peak 3935 from cnoeabs.peaks (2.09, 4.06, 49.98 ppm; 5.40 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HD3 PRO 118 OK 96 97 100 99 3.0-6.6 673/1.8=35, 3951/3.0=34...(20) HD2 ARG 49 + HD3 PRO 118 OK 90 90 100 100 2.7-6.8 ~10983=70, ~11511=60...(23) HG2 GLU 122 - HD3 PRO 118 far 10 98 10 - 6.4-10.9 HB2 GLU 131 - HD3 PRO 118 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3936 from cnoeabs.peaks (2.14, 4.06, 49.98 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 + HD3 PRO 118 OK 86 99 100 87 3.0-7.8 3.0/3937=24, 4.0/7678=23...(15) HB3 GLN 133 + HD3 PRO 118 OK 73 99 85 87 4.7-8.6 3.0/3937=24, 4.0/7678=23...(15) HB VAL 73 - HD3 PRO 118 far 0 87 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (3.83, 4.06, 49.98 ppm; 5.26 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 133 + HD3 PRO 118 OK 32 100 35 91 3.4-8.3 9618/9667=29...(19) HA THR 110 - HD3 PRO 118 far 0 90 0 - 7.5-11.2 HB2 SER 127 - HD3 PRO 118 far 0 93 0 - 8.0-11.8 HA3 GLY 50 - HD3 PRO 118 far 0 99 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 3938 from cnoeabs.peaks (4.06, 4.06, 49.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HD3 PRO 118 OK 100 100 - 100 Peak 3940 from cnoeabs.peaks (4.28, 4.28, 66.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 118 + HA PRO 118 OK 100 100 - 100 Peak 3941 from cnoeabs.peaks (1.92, 4.28, 66.72 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 132 + HA PRO 118 OK 52 100 75 70 2.5-6.3 4487/3.6=17, 3957/2.3=16...(13) HB3 GLU 122 - HA PRO 118 poor 14 83 30 54 4.6-9.2 7463/3.6=15, 9447/9451=9...(14) HB ILE 136 - HA PRO 118 far 0 98 0 - 7.2-11.7 HG13 ILE 83 - HA PRO 118 far 0 99 0 - 8.3-13.7 HB3 LEU 69 - HA PRO 118 far 0 90 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 3942 from cnoeabs.peaks (2.42, 4.28, 66.72 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 131 - HA PRO 118 far 4 76 5 - 5.3-11.3 QE MET 46 - HA PRO 118 far 0 100 0 - 5.6-10.1 HG3 GLN 133 - HA PRO 118 far 0 100 0 - 6.0-11.8 HG2 GLN 133 - HA PRO 118 far 0 100 0 - 6.9-11.6 HG2 MET 46 - HA PRO 118 far 0 57 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3943 from cnoeabs.peaks (2.09, 4.28, 66.72 ppm; 4.42 A): 4 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 129 + HA PRO 118 OK 74 97 90 84 2.5-6.1 3951/2.3=32, 3959/2.3=27...(12) HG2 GLU 122 + HA PRO 118 OK 28 98 50 56 3.4-9.3 7465/3.6=13...(11) HD2 ARG 49 + HA PRO 118 OK 21 90 25 94 5.5-8.7 ~11511=47, ~10984=41...(16) HB2 GLU 131 - HA PRO 118 far 0 100 0 - 6.6-10.2 Violated in 0 structures by 0.00 A. Peak 3944 from cnoeabs.peaks (2.14, 4.28, 66.72 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 GLN 133 - HA PRO 118 far 10 99 10 - 4.9-9.5 HB3 GLN 133 - HA PRO 118 far 5 99 5 - 5.8-10.6 HB VAL 73 - HA PRO 118 far 0 87 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 3947 from cnoeabs.peaks (7.86, 4.28, 66.72 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + HA PRO 118 OK 100 100 100 100 2.7-3.6 3.6=100 H ALA 135 - HA PRO 118 far 0 100 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 3948 from cnoeabs.peaks (4.28, 1.92, 30.04 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HA PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 97 97 100 100 2.4-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 86 0 - 5.3-7.2 HA ARG 49 - HB2 PRO 118 far 0 99 0 - 5.9-12.0 HA2 GLY 50 - HB2 ARG 140 far 0 82 0 - 6.6-17.6 HA ARG 49 - HB2 ARG 140 far 0 95 0 - 7.8-18.8 HA ALA 135 - HB2 ARG 140 far 0 80 0 - 7.9-10.2 HA3 GLY 78 - HB2 PRO 118 far 0 100 0 - 8.3-14.6 HA2 GLY 50 - HB2 PRO 118 far 0 87 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (1.92, 1.92, 30.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 118 + HB2 PRO 118 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 96 96 - 100 Peak 3950 from cnoeabs.peaks (2.42, 1.92, 30.04 ppm; 4.25 A): 1 out of 9 assignments used, quality = 1.00: * HB3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 - HB2 PRO 118 far 10 100 10 - 5.3-10.6 HG3 GLU 131 - HB2 PRO 118 far 8 76 10 - 4.2-12.9 HG3 GLN 133 - HB2 ARG 140 far 0 98 0 - 5.9-9.6 HG3 GLN 133 - HB2 PRO 118 far 0 100 0 - 6.0-12.5 HG2 GLN 133 - HB2 PRO 118 far 0 100 0 - 6.2-11.9 HG2 GLN 133 - HB2 ARG 140 far 0 97 0 - 7.2-10.7 QE MET 46 - HB2 ARG 140 far 0 98 0 - 7.4-15.7 HG2 MET 46 - HB2 PRO 118 far 0 57 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 3951 from cnoeabs.peaks (2.09, 1.92, 30.04 ppm; 3.31 A): 3 out of 7 assignments used, quality = 1.00: * HG2 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HB2 PRO 118 OK 79 97 100 81 2.4-4.8 3959/1.8=17, 2.3/2694=15...(17) HD2 ARG 49 + HB2 PRO 118 OK 38 90 45 93 2.9-8.2 1.8/11511=34, ~10983=26...(29) HG2 GLU 122 - HB2 PRO 118 poor 11 98 25 45 3.3-9.4 10323/11031=9...(15) HB2 GLU 131 - HB2 PRO 118 far 0 100 0 - 6.0-12.6 HB3 GLU 142 - HB2 ARG 140 far 0 93 0 - 6.5-8.9 HD2 ARG 49 - HB2 ARG 140 far 0 86 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 3952 from cnoeabs.peaks (2.14, 1.92, 30.04 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 - HB2 PRO 118 far 10 99 10 - 3.7-10.1 HB3 GLN 133 - HB2 PRO 118 far 10 99 10 - 4.2-11.6 HB3 GLN 133 - HB2 ARG 140 far 0 96 0 - 7.7-10.4 HB2 GLN 133 - HB2 ARG 140 far 0 96 0 - 8.5-10.2 HB VAL 73 - HB2 PRO 118 far 0 87 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 3954 from cnoeabs.peaks (4.06, 1.92, 30.04 ppm; 5.71 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.0-4.0 3.0=100 HA LEU 132 + HB2 PRO 118 OK 27 96 30 96 4.7-10.6 ~3941=24, ~4487=23...(17) HD3 PRO 118 - HB2 ARG 140 far 0 98 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3956 from cnoeabs.peaks (4.28, 2.42, 30.04 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 49 - HB3 PRO 118 far 0 99 0 - 6.2-11.8 HA3 GLY 78 - HB3 PRO 118 far 0 100 0 - 8.1-14.7 HA ALA 135 - HB3 PRO 118 far 0 85 0 - 8.6-16.3 HA2 GLY 50 - HB3 PRO 118 far 0 87 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 3957 from cnoeabs.peaks (1.92, 2.42, 30.04 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 132 + HB3 PRO 118 OK 37 100 40 93 1.5-8.5 3941/2.3=25, 4487/3.0=24...(26) HB3 GLU 122 - HB3 PRO 118 poor 17 83 20 - 4.4-10.2 HB ILE 136 - HB3 PRO 118 far 0 98 0 - 6.0-13.7 HG13 ILE 83 - HB3 PRO 118 far 0 99 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (2.42, 2.42, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 118 + HB3 PRO 118 OK 100 100 - 100 Peak 3959 from cnoeabs.peaks (2.09, 2.42, 30.04 ppm; 4.09 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HB3 PRO 118 OK 92 97 100 95 1.7-5.2 3951/1.8=32, 673/3.0=21...(22) HD2 ARG 49 + HB3 PRO 118 OK 58 90 65 99 3.7-8.2 ~11511=45, ~10983=42...(26) HG2 GLU 122 - HB3 PRO 118 poor 19 98 35 55 3.8-10.7 4083/1.8=11, 7465/4.3=9...(13) HB2 GLU 131 - HB3 PRO 118 far 5 100 5 - 5.4-12.5 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (2.14, 2.42, 30.04 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 + HB3 PRO 118 OK 25 99 35 73 2.8-10.3 3936/3.0=15, 3928/3.0=14...(16) HB3 GLN 133 - HB3 PRO 118 poor 20 99 20 - 3.5-10.7 HB VAL 73 - HB3 PRO 118 far 0 87 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 3961 from cnoeabs.peaks (3.83, 2.42, 30.04 ppm; 6.52 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.0-4.0 3.0=100 HA GLN 133 + HB3 PRO 118 OK 30 100 35 86 3.2-11.5 3937/3.0=22, ~7678=19...(14) HB2 SER 127 - HB3 PRO 118 lone 5 93 35 15 5.5-11.8 11049/2.3=12 HA3 GLY 50 - HB3 PRO 118 far 0 99 0 - 9.5-15.4 HA THR 110 - HB3 PRO 118 far 0 90 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (4.06, 2.42, 30.04 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.0-4.0 3.0=100 HA LEU 132 + HB3 PRO 118 OK 42 96 45 98 3.4-11.3 ~4487=32, 2.9/3957=31...(19) Violated in 0 structures by 0.00 A. Peak 3964 from cnoeabs.peaks (4.28, 2.09, 28.90 ppm; 6.77 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 + HG2 PRO 118 OK 86 99 90 97 4.5-9.8 3.9/1280=36, 3.0/1262=34...(11) HA THR 18 - HB3 GLN 25 poor 16 63 25 - 6.1-16.2 HA ILE 56 - HB3 GLN 25 poor 15 33 45 - 6.0-15.0 HA2 GLY 50 - HG2 PRO 118 far 13 87 15 - 7.2-13.0 HA LEU 95 - HB3 GLN 25 lone 1 63 55 3 2.7-13.1 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (1.92, 2.09, 28.90 ppm; 3.52 A): 2 out of 12 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 132 + HG2 PRO 118 OK 20 100 25 81 2.1-9.0 4487/2.3=16, 3957/2.3=13...(19) HB2 LYS 24 - HB3 GLN 25 poor 9 47 20 - 3.4-7.6 HB2 GLN 62 - HB3 GLN 25 far 7 66 10 - 4.2-13.1 HG3 PRO 12 - HB3 GLN 25 far 3 67 5 - 4.0-21.5 HG2 PRO 12 - HB3 GLN 25 far 3 66 5 - 4.9-20.0 HB2 MET 59 - HB3 GLN 25 far 0 67 0 - 5.9-16.6 HB3 GLU 122 - HG2 PRO 118 far 0 83 0 - 6.1-8.6 HB3 LEU 69 - HB3 GLN 25 far 0 55 0 - 6.3-14.6 QE MET 68 - HB3 GLN 25 far 0 58 0 - 6.9-12.1 HB ILE 136 - HG2 PRO 118 far 0 98 0 - 7.0-12.5 HB3 GLN 111 - HB3 GLN 25 far 0 44 0 - 7.8-16.6 Violated in 0 structures by 0.00 A. Peak 3966 from cnoeabs.peaks (2.42, 2.09, 28.90 ppm; 4.88 A): 3 out of 13 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLN 25 + HB3 GLN 25 OK 53 53 100 100 2.2-3.0 2.9=100 QE MET 46 + HG2 PRO 118 OK 43 100 55 79 3.0-9.1 10485/2.3=32...(13) HG2 MET 68 - HB3 GLN 25 poor 15 60 25 - 5.2-12.2 HG3 GLN 133 - HG2 PRO 118 far 15 100 15 - 4.1-11.8 HG2 GLN 133 - HG2 PRO 118 far 15 100 15 - 4.4-11.1 HG3 GLU 131 - HG2 PRO 118 far 8 76 10 - 5.7-14.8 HG2 MET 46 - HG2 PRO 118 far 3 57 5 - 6.0-11.3 HB3 PRO 33 - HB3 GLN 25 far 0 55 0 - 8.4-17.9 HG2 MET 11 - HB3 GLN 25 far 0 45 0 - 8.7-23.0 HG3 GLN 47 - HG2 PRO 118 far 0 99 0 - 9.2-14.0 HG2 GLN 47 - HG2 PRO 118 far 0 99 0 - 9.2-14.6 QE MET 46 - HB3 GLN 25 far 0 67 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (2.09, 2.09, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 118 + HG2 PRO 118 OK 100 100 - 100 HB3 GLN 25 + HB3 GLN 25 OK 63 63 - 100 Peak 3968 from cnoeabs.peaks (2.14, 2.09, 28.90 ppm; 2.90 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 25 + HB3 GLN 25 OK 33 33 100 100 1.8-1.8 1.8=100 HB2 GLN 133 - HG2 PRO 118 far 10 99 10 - 3.3-8.9 HG LEU 29 - HB3 GLN 25 far 5 49 10 - 3.5-8.6 HB3 GLN 133 - HG2 PRO 118 far 0 99 0 - 4.4-10.0 HG2 GLN 111 - HB3 GLN 25 far 0 64 0 - 7.9-18.1 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (3.83, 2.09, 28.90 ppm; 4.71 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLN 133 - HG2 PRO 118 poor 20 100 20 - 5.1-10.4 HA LEU 66 - HB3 GLN 25 far 7 66 10 - 5.9-11.9 HB2 SER 127 - HG2 PRO 118 far 0 93 0 - 7.2-13.2 HA MET 68 - HB3 GLN 25 far 0 59 0 - 7.5-13.3 HA3 GLY 50 - HG2 PRO 118 far 0 99 0 - 8.1-13.8 HA ALA 104 - HB3 GLN 25 far 0 61 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (4.06, 2.09, 28.90 ppm; 3.85 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLN 25 + HB3 GLN 25 OK 45 45 100 100 2.2-3.0 2.9=100 HA LYS 24 - HB3 GLN 25 poor 20 66 30 - 4.7-6.4 HA LEU 26 - HB3 GLN 25 poor 13 65 20 - 4.3-6.2 HA LEU 132 - HG2 PRO 118 far 5 96 5 - 5.1-11.5 HD2 PRO 33 - HB3 GLN 25 far 0 59 0 - 5.7-15.1 HD3 PRO 33 - HB3 GLN 25 far 0 33 0 - 6.2-16.0 HA LYS 34 - HB3 GLN 25 far 0 63 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 3972 from cnoeabs.peaks (4.28, 2.14, 28.90 ppm; 5.72 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 + HG3 PRO 118 OK 43 99 45 96 5.1-9.7 1245/10983=65...(9) HA3 GLY 78 - HB2 GLU 75 far 0 71 0 - 7.2-9.7 HA2 GLY 50 - HG3 PRO 118 far 0 87 0 - 8.0-12.6 HA LEU 95 - HB2 GLU 75 far 0 67 0 - 8.9-14.5 HA ALA 135 - HG3 PRO 118 far 0 85 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (1.92, 2.14, 28.90 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 132 - HG3 PRO 118 far 15 100 15 - 3.2-9.2 HB3 GLU 122 - HG3 PRO 118 far 0 83 0 - 5.2-10.3 QE MET 68 - HB2 GLU 75 far 0 62 0 - 5.2-7.2 HB ILE 136 - HG3 PRO 118 far 0 98 0 - 6.2-13.2 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (2.42, 2.14, 28.90 ppm; 5.46 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG3 PRO 118 OK 61 100 70 88 3.7-9.6 10693/10983=38...(10) HG2 GLN 133 - HG3 PRO 118 poor 20 100 20 - 3.8-12.3 HG3 GLN 133 - HG3 PRO 118 far 15 100 15 - 4.3-12.9 HG2 MET 46 - HG3 PRO 118 poor 11 57 20 - 6.0-11.1 HG3 GLU 131 - HG3 PRO 118 far 4 76 5 - 5.3-15.1 HG2 GLN 47 - HG3 PRO 118 far 0 99 0 - 9.1-13.9 HG3 GLN 47 - HG3 PRO 118 far 0 99 0 - 9.2-14.4 HG2 MET 68 - HB2 GLU 75 far 0 64 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (2.09, 2.14, 28.90 ppm; 2.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 + HG3 PRO 118 OK 39 90 60 71 2.1-6.4 1.8/10983=18, ~11511=14...(18) HB2 PRO 129 - HG3 PRO 118 poor 14 97 25 57 2.9-6.8 3951/2.3=13, ~4384=9...(13) HG2 GLU 122 - HG3 PRO 118 far 0 98 0 - 4.2-10.8 HB2 GLU 131 - HG3 PRO 118 far 0 100 0 - 6.8-13.4 Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (2.14, 2.14, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HG3 PRO 118 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 59 59 - 100 Peak 3977 from cnoeabs.peaks (3.83, 2.14, 28.90 ppm; 4.52 A): 2 out of 7 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 72 + HB2 GLU 75 OK 52 52 100 100 3.9-4.3 2216/1.8=75, 8645/3.0=71...(20) HA GLN 133 - HG3 PRO 118 far 15 100 15 - 3.4-11.2 HB2 SER 127 - HG3 PRO 118 far 0 93 0 - 7.7-13.3 HA MET 68 - HB2 GLU 75 far 0 63 0 - 7.7-9.7 HA3 GLY 50 - HG3 PRO 118 far 0 99 0 - 8.3-13.5 HA THR 110 - HG3 PRO 118 far 0 90 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 3978 from cnoeabs.peaks (4.06, 2.14, 28.90 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 132 - HG3 PRO 118 far 5 96 5 - 4.6-11.6 HA GLU 90 - HB2 GLU 75 far 0 64 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 3980 from cnoeabs.peaks (7.86, 3.08, 61.73 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + HA TYR 119 OK 100 100 100 100 2.6-2.9 2.8=100 H PHE 38 - HA TYR 119 far 0 89 0 - 9.2-15.6 Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (3.08, 3.08, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 119 + HA TYR 119 OK 100 100 - 100 Peak 3982 from cnoeabs.peaks (2.90, 3.08, 61.73 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HA TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 121 - HA TYR 119 poor 16 60 40 65 4.6-6.8 4.7/7505=38, 4.1/7492=18...(7) Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (2.78, 3.08, 61.73 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 6.6-10.6 HB2 ASP 41 - HA TYR 119 far 0 97 0 - 7.8-12.2 HB2 ASN 128 - HA TYR 119 far 0 92 0 - 8.5-11.7 HE2 LYS 114 - HA TYR 119 far 0 76 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (6.31, 3.08, 61.73 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HA TYR 119 OK 100 100 100 100 1.8-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3985 from cnoeabs.peaks (6.24, 3.08, 61.73 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.97: * QE TYR 119 + HA TYR 119 OK 96 100 100 96 4.1-5.6 5.7=73, 9433/9421=48...(6) QE PHE 38 + HA TYR 119 OK 22 65 45 73 3.4-10.0 8159/9421=19...(10) HZ PHE 38 + HA TYR 119 OK 21 85 35 72 3.9-11.1 5676/3.7=18...(9) Violated in 2 structures by 0.02 A. Peak 3987 from cnoeabs.peaks (7.64, 3.08, 61.73 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + HA TYR 119 OK 100 100 100 100 2.6-3.9 7505=100, 4065/4064=57...(15) HD21 ASN 130 - HA TYR 119 far 0 100 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (1.51, 3.08, 61.73 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 1.7-4.7 4064=83, 1.8/4072=55...(19) HB2 LYS 123 + HA TYR 119 OK 53 99 60 90 3.8-8.7 3.9/10307=38...(14) Violated in 1 structures by 0.01 A. Peak 3989 from cnoeabs.peaks (1.94, 3.08, 61.73 ppm; 4.71 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HA TYR 119 OK 100 100 100 100 1.8-4.6 1.8/4064=84, 4072=79...(20) HB2 PRO 118 + HA TYR 119 OK 79 83 100 95 3.9-6.0 ~7466=42, ~7467=36...(15) HB3 LEU 132 - HA TYR 119 far 0 89 0 - 6.8-10.7 HB2 LYS 34 - HA TYR 119 far 0 78 0 - 9.5-21.5 Violated in 0 structures by 0.00 A. Peak 3990 from cnoeabs.peaks (7.86, 2.90, 38.04 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.1-3.5 3.9=100 H PHE 38 - HB2 TYR 119 far 0 89 0 - 7.5-14.1 Violated in 0 structures by 0.00 A. Peak 3991 from cnoeabs.peaks (3.08, 2.90, 38.04 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 49 + HB2 TYR 119 OK 34 100 60 57 4.6-10.4 7469/7470=17...(11) HE3 LYS 34 - HB2 TYR 119 far 0 73 0 - 6.8-23.1 HE2 LYS 34 - HB2 TYR 119 far 0 63 0 - 7.4-22.8 Violated in 0 structures by 0.00 A. Peak 3992 from cnoeabs.peaks (2.90, 2.90, 38.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 119 + HB2 TYR 119 OK 100 100 - 100 Peak 3993 from cnoeabs.peaks (2.78, 2.90, 38.04 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 119 + HB2 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 - HB2 TYR 119 far 0 89 0 - 5.8-9.7 HB2 ASP 41 - HB2 TYR 119 far 0 97 0 - 7.3-11.4 HE2 LYS 114 - HB2 TYR 119 far 0 76 0 - 7.6-12.9 Violated in 0 structures by 0.00 A. Peak 3994 from cnoeabs.peaks (6.31, 2.90, 38.04 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 3997 from cnoeabs.peaks (7.86, 2.78, 38.04 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.1-3.6 3.9=100 H ALA 135 - HB3 ASN 84 far 15 99 15 - 5.8-8.6 H PHE 38 - HB3 TYR 119 far 0 89 0 - 7.1-14.1 Violated in 0 structures by 0.00 A. Peak 3998 from cnoeabs.peaks (3.08, 2.78, 38.04 ppm; 4.86 A): 2 out of 7 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HB3 ASN 84 OK 39 85 70 65 4.9-7.6 ~8853=40, 10325/9645=16...(6) HD3 ARG 49 - HB3 TYR 119 poor 16 100 25 66 4.4-8.7 3991/1.8=24...(7) HE3 LYS 86 - HB3 ASN 84 far 12 83 15 - 4.9-8.1 HE3 LYS 34 - HB3 TYR 119 far 0 73 0 - 6.5-23.2 HE2 LYS 34 - HB3 TYR 119 far 0 63 0 - 6.8-22.8 HA2 GLY 78 - HB3 ASN 84 far 0 99 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 3999 from cnoeabs.peaks (2.90, 2.78, 38.04 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 119 + HB3 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 121 - HB3 TYR 119 far 0 60 0 - 6.7-8.5 HD2 ARG 35 - HB3 TYR 119 far 0 92 0 - 8.6-18.8 Violated in 0 structures by 0.00 A. Peak 4000 from cnoeabs.peaks (2.78, 2.78, 38.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + HB3 TYR 119 OK 100 100 - 100 HB3 ASN 84 + HB3 ASN 84 OK 99 99 - 100 Peak 4001 from cnoeabs.peaks (6.31, 2.78, 38.04 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 4004 from cnoeabs.peaks (9.05, 4.16, 60.17 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 120 + HA GLU 120 OK 100 100 100 100 2.6-2.9 2.9=100 H GLU 120 - HA PHE 38 far 0 54 0 - 6.4-13.9 Violated in 0 structures by 0.00 A. Peak 4005 from cnoeabs.peaks (4.16, 4.16, 60.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 120 + HA GLU 120 OK 100 100 - 100 HA TRP 88 + HA TRP 88 OK 86 86 - 100 HA PHE 38 + HA PHE 38 OK 53 53 - 100 Peak 4006 from cnoeabs.peaks (2.61, 4.16, 60.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 129 + HA GLU 120 OK 33 87 75 50 6.2-9.7 4023/3.0=21, 4037/3.8=11...(5) HB2 GLU 120 - HA PHE 38 far 5 54 10 - 7.5-13.9 Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (2.72, 4.16, 60.17 ppm; 6.80 A): 6 out of 16 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 70 + HA GLU 120 OK 97 100 100 97 3.7-7.1 ~2065=34, ~2065=32...(16) HB3 CYS 121 + HA GLU 120 OK 90 90 100 99 5.5-6.6 4.7/7507=41, 7496/3.6=40...(17) HB2 PHE 38 + HA PHE 38 OK 54 54 100 100 2.3-3.0 3.0=100 HB2 PHE 38 + HA GLU 120 OK 37 100 65 56 4.7-13.2 4.5/4765=30, 2.6/5556=21...(5) HB3 ASP 40 + HA PHE 38 OK 27 27 100 100 4.6-6.8 ~6250=66, 4.4/6290=65...(14) HB3 MET 46 - HA PHE 38 poor 19 53 35 - 6.2-13.4 HB3 TYR 70 - HA PHE 38 poor 13 54 25 - 7.6-11.6 HB2 ASN 96 - HA TRP 88 far 12 81 15 - 7.2-14.7 HB3 MET 46 - HA GLU 120 far 10 100 10 - 8.1-14.0 HB3 PHE 43 - HA PHE 38 far 4 39 10 - 5.9-10.8 HB3 GLU 120 - HA PHE 38 far 3 54 5 - 6.4-15.0 HG3 MET 113 - HA GLU 120 far 0 76 0 - 8.7-13.1 HG3 MET 113 - HA TRP 88 far 0 61 0 - 9.7-13.2 HB3 TYR 70 - HA TRP 88 far 0 88 0 - 9.7-12.2 HB2 ASN 84 - HA TRP 88 far 0 84 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4008 from cnoeabs.peaks (2.30, 4.16, 60.17 ppm; 4.68 A): 3 out of 9 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.8 3.8=100 HG3 GLU 120 + HA GLU 120 OK 90 90 100 100 2.9-4.2 3.8=100 HG2 GLU 90 + HA TRP 88 OK 34 54 80 78 5.1-6.4 4.6/7030=52...(10) HG3 GLU 81 - HA TRP 88 far 0 81 0 - 7.2-10.2 HG3 GLU 120 - HA PHE 38 far 0 44 0 - 7.8-15.8 HG3 GLU 75 - HA TRP 88 far 0 84 0 - 7.9-9.8 HG2 GLU 120 - HA PHE 38 far 0 54 0 - 8.1-16.8 HB3 MET 113 - HA GLU 120 far 0 63 0 - 8.2-11.9 HG3 GLU 75 - HA GLU 120 far 0 97 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4009 from cnoeabs.peaks (2.32, 4.16, 60.17 ppm; 4.74 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.9-4.2 3.8=100 HG2 GLU 120 + HA GLU 120 OK 90 90 100 100 2.4-3.8 3.8=100 HG3 GLU 81 - HA TRP 88 far 0 50 0 - 7.2-10.2 HG3 GLU 120 - HA PHE 38 far 0 54 0 - 7.8-15.8 HG3 GLU 75 - HA TRP 88 far 0 54 0 - 7.9-9.8 HG2 GLU 120 - HA PHE 38 far 0 44 0 - 8.1-16.8 HG3 GLU 75 - HA GLU 120 far 0 68 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4010 from cnoeabs.peaks (8.54, 4.16, 60.17 ppm; 5.27 A): 2 out of 9 assignments used, quality = 1.00: * H CYS 121 + HA GLU 120 OK 100 100 100 100 3.5-3.6 3.6=100 H ASP 40 + HA PHE 38 OK 24 25 100 98 3.9-5.3 4.1/6290=50, 6269/3.6=49...(20) H LYS 85 - HA TRP 88 far 0 72 0 - 7.1-8.1 H MET 46 - HA PHE 38 far 0 53 0 - 7.2-12.1 H LEU 72 - HA TRP 88 far 0 57 0 - 7.8-9.1 H LEU 72 - HA GLU 120 far 0 71 0 - 8.3-10.4 H MET 46 - HA GLU 120 far 0 100 0 - 9.1-13.6 H CYS 121 - HA PHE 38 far 0 54 0 - 9.1-16.4 H GLN 111 - HA TRP 88 far 0 78 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (1.51, 4.16, 60.17 ppm; 6.80 A): 7 out of 13 assignments used, quality = 1.00: HB2 GLU 122 + HA GLU 120 OK 98 99 100 99 4.5-7.6 4064/4.9=84...(10) * HB2 LYS 123 + HA GLU 120 OK 98 100 100 98 2.6-6.7 4105=61, 1.8/4117=51...(12) HG3 LYS 76 + HA TRP 88 OK 78 82 100 94 4.6-6.8 8661/8930=58...(11) HD2 LYS 76 + HA TRP 88 OK 68 77 100 89 5.3-7.6 8663/8930=55...(8) HG3 LYS 85 + HA TRP 88 OK 42 88 70 68 6.6-9.1 10049/11408=20...(10) HB2 LYS 123 + HA PHE 38 OK 33 54 95 64 3.7-13.1 1.8/4117=27, 4105=24...(8) HG2 LYS 34 + HA PHE 38 OK 25 42 60 100 6.5-10.4 ~9797=82, 9794/3.1=81...(14) HG2 LYS 34 - HA GLU 120 far 13 89 15 - 7.4-22.6 HG2 LYS 93 - HA TRP 88 far 8 82 10 - 7.8-10.6 HB2 GLU 122 - HA PHE 38 far 5 52 10 - 7.1-17.2 QB ALA 135 - HA TRP 88 far 0 86 0 - 9.1-10.7 HG13 ILE 101 - HA TRP 88 far 0 54 0 - 9.7-13.8 HD2 LYS 76 - HA GLU 120 far 0 92 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (1.45, 4.16, 60.17 ppm; 4.45 A): 3 out of 8 assignments used, quality = 0.96: * HB3 LYS 123 + HA GLU 120 OK 77 100 100 77 3.1-5.4 1.8/4105=42, 4117=33...(11) HG LEU 126 + HA GLU 120 OK 64 96 90 74 3.3-6.5 2.1/4299=25, 4291=17...(13) HG12 ILE 91 + HA TRP 88 OK 54 54 100 100 1.6-2.9 1.8/8989=79, 3.0/2953=72...(27) HB3 LYS 123 - HA PHE 38 poor 14 54 60 41 3.5-12.5 4117=13, 1.8/4105=12...(9) HB3 LEU 66 - HA PHE 38 far 0 54 0 - 6.1-9.1 HB2 LYS 76 - HA TRP 88 far 0 86 0 - 6.1-8.1 HB3 LEU 66 - HA GLU 120 far 0 100 0 - 8.0-11.9 HG3 LYS 86 - HA TRP 88 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 4014 from cnoeabs.peaks (9.05, 2.61, 30.57 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (4.16, 2.61, 30.57 ppm; 5.52 A): 4 out of 7 assignments used, quality = 1.00: * HA GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 75 76 100 99 3.7-5.6 2.9/7495=84, 7483/3.6=33...(20) HA LEU 126 + HB2 GLU 120 OK 44 93 55 86 5.0-9.4 10252/3.0=34...(10) HG1 THR 74 + HB2 GLU 120 OK 21 99 65 33 3.8-9.8 4022/1.8=5, ~8757=4...(11) HA3 GLY 125 - HB2 GLU 120 poor 14 98 45 31 5.1-9.5 ~7568=11, 7494/7495=9...(6) HA PHE 38 - HB2 GLU 120 far 0 99 0 - 7.5-13.9 HA GLU 131 - HB2 GLU 120 far 0 83 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 4016 from cnoeabs.peaks (2.61, 2.61, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 120 + HB2 GLU 120 OK 100 100 - 100 Peak 4017 from cnoeabs.peaks (2.72, 2.61, 30.57 ppm; 4.55 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 70 + HB2 GLU 120 OK 55 100 75 74 2.3-7.9 ~2065=23, ~2065=21...(10) HB3 CYS 121 + HB2 GLU 120 OK 50 90 60 92 3.5-7.0 4.1/7495=54, 7485/3.6=19...(16) HB2 PHE 38 - HB2 GLU 120 far 5 100 5 - 6.0-13.0 HG3 MET 113 - HB2 GLU 120 far 4 76 5 - 5.9-11.6 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 7.6-15.6 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (2.30, 2.61, 30.57 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB2 GLU 120 far 5 97 5 - 8.0-12.9 HG2 GLU 131 - HB2 GLU 120 far 4 71 5 - 8.0-13.9 HB3 MET 113 - HB2 GLU 120 lone 2 63 35 7 6.6-11.3 4025/1.8=2 HG3 GLU 81 - HB2 GLU 120 far 0 96 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (2.32, 2.61, 30.57 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB2 GLU 120 far 3 68 5 - 8.0-12.9 HG3 GLU 81 - HB2 GLU 120 far 0 63 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (9.05, 2.72, 30.57 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4022 from cnoeabs.peaks (4.16, 2.72, 30.57 ppm; 6.12 A): 4 out of 7 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 76 76 100 100 4.1-5.6 ~7495=75, 2.9/7496=44...(22) HA LEU 126 + HB3 GLU 120 OK 35 93 40 93 5.1-9.9 10252/3.0=40...(12) HA3 GLY 125 + HB3 GLU 120 OK 22 98 55 41 4.3-9.7 ~7568=14, 7494/4.6=10...(8) HG1 THR 74 - HB3 GLU 120 poor 19 99 55 34 4.4-10.1 4015/1.8=8, 3.0/8757=5...(10) HA PHE 38 - HB3 GLU 120 far 5 99 5 - 6.4-15.0 HA GLU 131 - HB3 GLU 120 far 0 83 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (2.61, 2.72, 30.57 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 129 + HB3 GLU 120 OK 39 87 80 56 5.0-9.7 4006/3.0=19, 4037/3.0=12...(8) Violated in 0 structures by 0.00 A. Peak 4024 from cnoeabs.peaks (2.72, 2.72, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 120 + HB3 GLU 120 OK 100 100 - 100 Peak 4025 from cnoeabs.peaks (2.30, 2.72, 30.57 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 120 far 5 97 5 - 7.5-12.9 HG2 GLU 131 - HB3 GLU 120 far 4 71 5 - 8.1-15.0 HB3 MET 113 - HB3 GLU 120 lone 2 63 40 8 6.1-10.8 9324/9575=3, 4018/1.8=1 HG3 GLU 81 - HB3 GLU 120 far 0 96 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 4026 from cnoeabs.peaks (2.32, 2.72, 30.57 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.5-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 120 far 3 68 5 - 7.5-12.9 HG3 GLU 81 - HB3 GLU 120 far 0 63 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (4.16, 2.30, 36.86 ppm; 4.15 A): 7 out of 20 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.4-3.8 3.8=100 HA GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.9-4.2 3.8=100 HA CYS 121 + HG2 GLU 120 OK 65 76 100 85 2.7-5.2 ~7495=27, 7483/4.9=16...(21) HA LYS 76 + HG3 GLU 75 OK 48 74 65 100 3.1-6.3 8646/1.8=62, 3.0/6810=54...(16) HG1 THR 74 + HG3 GLU 75 OK 46 78 65 91 2.7-7.2 8628/6798=61...(9) HA CYS 121 + HG3 GLU 120 OK 37 48 90 85 2.8-5.7 ~7495=27, 7483/4.9=16...(21) HA LEU 126 + HG2 GLU 120 OK 28 93 35 86 4.9-7.5 4.0/9494=27...(14) HG1 THR 74 - HG2 GLU 120 poor 20 99 20 - 2.8-11.3 HA LEU 126 - HG3 GLU 120 poor 19 63 30 - 5.0-8.4 HG1 THR 74 - HG3 GLU 120 poor 18 71 25 - 3.9-10.1 HA3 GLY 125 - HG2 GLU 120 poor 10 98 30 33 4.4-7.8 3.6/10340=23...(6) HA3 GLY 125 - HG3 GLU 120 far 7 69 10 - 4.6-9.0 HA LEU 126 - HG3 GLU 75 far 0 70 0 - 7.5-11.9 HA3 GLY 125 - HG3 GLU 75 far 0 76 0 - 7.7-14.3 HA PHE 38 - HG3 GLU 120 far 0 71 0 - 7.8-15.8 HA TRP 88 - HG3 GLU 75 far 0 78 0 - 7.9-9.8 HA PHE 38 - HG2 GLU 120 far 0 99 0 - 8.1-16.8 HA GLU 131 - HG3 GLU 120 far 0 54 0 - 9.1-14.2 HA GLU 131 - HG2 GLU 120 far 0 83 0 - 9.4-14.8 HA GLU 120 - HG3 GLU 75 far 0 80 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4030 from cnoeabs.peaks (2.61, 2.30, 36.86 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HB2 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PRO 129 + HG2 GLU 120 OK 36 87 85 49 4.1-10.3 4023/3.0=22, 4006/3.8=17...(6) HB3 PRO 129 + HG3 GLU 120 OK 25 57 85 51 4.8-10.0 4023/3.0=22, 4006/3.8=17...(7) HB2 GLU 120 - HG3 GLU 75 far 4 80 5 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (2.72, 2.30, 36.86 ppm; 6.36 A): 6 out of 14 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 87 90 100 96 3.2-7.0 4.1/7497=27, 7485/4.9=24...(16) HB3 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 TYR 70 + HG2 GLU 120 OK 63 100 70 91 2.7-10.0 ~2065=31, ~2065=30...(12) HB3 CYS 121 + HG3 GLU 120 OK 58 60 100 96 2.8-7.2 4.1/7498=27, 7485/4.9=24...(16) HB3 TYR 70 + HG3 GLU 120 OK 53 73 80 90 1.4-10.1 ~2065=31, ~2065=30...(11) HG3 MET 113 - HG3 GLU 120 poor 17 48 35 - 6.3-12.7 HG3 MET 113 - HG2 GLU 120 far 11 76 15 - 7.2-13.4 HB2 PHE 38 - HG2 GLU 120 far 5 100 5 - 6.0-16.0 HB3 GLU 120 - HG3 GLU 75 far 4 80 5 - 7.5-12.9 HB2 PHE 38 - HG3 GLU 120 far 4 73 5 - 5.5-14.8 HB3 TYR 70 - HG3 GLU 75 far 0 80 0 - 8.0-10.7 HB3 MET 46 - HG3 GLU 120 far 0 72 0 - 8.7-14.8 HB3 MET 46 - HG2 GLU 120 far 0 100 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 4032 from cnoeabs.peaks (2.30, 2.30, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 120 + HG2 GLU 120 OK 100 100 - 100 HG3 GLU 75 + HG3 GLU 75 OK 75 75 - 100 HG3 GLU 120 + HG3 GLU 120 OK 60 60 - 100 Peak 4033 from cnoeabs.peaks (2.32, 2.30, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 120 + HG2 GLU 120 OK 90 90 - 100 HG3 GLU 120 + HG3 GLU 120 OK 73 73 - 100 HG3 GLU 75 + HG3 GLU 75 OK 48 48 - 100 Reference assignment not found: HG3 GLU 120 - HG2 GLU 120 Peak 4036 from cnoeabs.peaks (4.16, 2.32, 36.86 ppm; 4.73 A): 6 out of 14 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.9-4.2 3.8=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.4-3.8 3.8=100 HA CYS 121 + HG3 GLU 120 OK 71 76 100 93 2.8-5.7 ~7495=37, 7483/4.9=20...(23) HA LEU 126 + HG3 GLU 120 OK 52 93 60 93 5.0-8.4 4.0/9494=36...(16) HA CYS 121 + HG2 GLU 120 OK 45 48 100 93 2.7-5.2 ~7495=37, 7483/4.9=20...(23) HA LEU 126 + HG2 GLU 120 OK 23 63 40 91 4.9-7.5 4.0/9494=32...(16) HG1 THR 74 - HG2 GLU 120 poor 18 71 25 - 2.8-11.3 HA3 GLY 125 - HG3 GLU 120 poor 13 98 35 37 4.6-9.0 3.6/10340=22, 4022/3.0=4...(8) HA3 GLY 125 - HG2 GLU 120 poor 12 69 45 39 4.4-7.8 3.6/10340=26, 4022/3.0=4...(7) HG1 THR 74 - HG3 GLU 120 poor 12 99 30 39 3.9-10.1 4299/9494=12, 4015/3.0=4...(14) HA PHE 38 - HG3 GLU 120 far 0 99 0 - 7.8-15.8 HA PHE 38 - HG2 GLU 120 far 0 71 0 - 8.1-16.8 HA GLU 131 - HG3 GLU 120 far 0 83 0 - 9.1-14.2 HA GLU 131 - HG2 GLU 120 far 0 54 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (2.61, 2.32, 36.86 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PRO 129 + HG3 GLU 120 OK 38 87 85 51 4.8-10.0 4023/3.0=22, 4006/3.8=17...(7) HB3 PRO 129 + HG2 GLU 120 OK 23 57 85 47 4.1-10.3 4023/3.0=22, 4006/3.8=17...(6) Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (2.72, 2.32, 36.86 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 88 90 100 97 2.8-7.2 4.1/7498=35, 7485/4.9=26...(16) HB3 TYR 70 + HG3 GLU 120 OK 79 100 85 93 1.4-10.1 ~2065=34, ~2065=33...(12) HB3 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.5-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 59 60 100 97 3.2-7.0 4.1/7498=32, 7485/4.9=26...(16) HB3 TYR 70 + HG2 GLU 120 OK 57 73 85 92 2.7-10.0 ~2065=34, ~2065=33...(11) HG3 MET 113 - HG2 GLU 120 far 7 48 15 - 7.2-13.4 HB2 PHE 38 - HG3 GLU 120 far 5 100 5 - 5.5-14.8 HB2 PHE 38 - HG2 GLU 120 far 4 73 5 - 6.0-16.0 HG3 MET 113 - HG3 GLU 120 lone 2 76 40 8 6.3-12.7 ~4025=1 HB3 MET 46 - HG3 GLU 120 far 0 100 0 - 8.7-14.8 HB3 MET 46 - HG2 GLU 120 far 0 72 0 - 9.1-14.9 HB3 ASP 137 - HG2 GLU 142 far 0 57 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4039 from cnoeabs.peaks (2.30, 2.32, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 120 + HG3 GLU 120 OK 90 90 - 100 HG2 GLU 120 + HG2 GLU 120 OK 73 73 - 100 HG2 GLU 142 + HG2 GLU 142 OK 51 51 - 100 Reference assignment not found: HG2 GLU 120 - HG3 GLU 120 Peak 4040 from cnoeabs.peaks (2.32, 2.32, 36.86 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + HG3 GLU 120 OK 100 100 - 100 HG2 GLU 142 + HG2 GLU 142 OK 74 74 - 100 HG2 GLU 120 + HG2 GLU 120 OK 60 60 - 100 Peak 4042 from cnoeabs.peaks (8.54, 4.19, 63.76 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HA CYS 121 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (4.19, 4.19, 63.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 121 + HA CYS 121 OK 100 100 - 100 Peak 4044 from cnoeabs.peaks (2.87, 4.19, 63.76 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 121 + HA CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TYR 119 - HA CYS 121 far 0 63 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (2.71, 4.19, 63.76 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HA CYS 121 OK 44 90 55 88 4.1-5.6 ~7495=34, 7496/2.9=24...(21) HB3 TYR 70 - HA CYS 121 far 0 85 0 - 6.5-11.7 HB2 PHE 38 - HA CYS 121 far 0 85 0 - 9.2-17.9 Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (8.54, 2.87, 26.59 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.1-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (4.19, 2.87, 26.59 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * HA CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 120 + HB2 CYS 121 OK 58 76 80 96 5.5-6.5 3.6/7500=73, 4053/1.8=26...(16) HG1 THR 74 - HB2 CYS 121 far 0 90 0 - 7.6-13.2 Violated in 0 structures by 0.00 A. Peak 4049 from cnoeabs.peaks (2.87, 2.87, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB2 CYS 121 OK 100 100 - 100 Peak 4050 from cnoeabs.peaks (2.71, 2.87, 26.59 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HB2 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HB2 CYS 121 far 9 90 10 - 4.6-6.7 HB3 TYR 70 - HB2 CYS 121 far 0 85 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (7.64, 2.87, 26.59 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 122 + HB2 CYS 121 OK 100 100 100 100 3.0-4.3 4.7=83, 4056/1.8=77...(12) HD21 ASN 130 - HB2 CYS 121 far 0 100 0 - 6.9-11.9 H VAL 82 - HB2 CYS 121 far 0 100 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (8.54, 2.71, 26.59 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.1-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 4053 from cnoeabs.peaks (4.19, 2.71, 26.59 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * HA CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 120 + HB3 CYS 121 OK 44 76 65 90 5.5-6.6 3.6/7501=29, 4048/1.8=26...(17) HG1 THR 74 - HB3 CYS 121 far 0 90 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 4054 from cnoeabs.peaks (2.87, 2.71, 26.59 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 121 + HB3 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 119 - HB3 CYS 121 far 0 63 0 - 5.9-9.4 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (2.71, 2.71, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 121 + HB3 CYS 121 OK 100 100 - 100 Peak 4056 from cnoeabs.peaks (7.64, 2.71, 26.59 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 122 + HB3 CYS 121 OK 99 100 100 99 3.0-4.3 4.7=84, 4051/1.8=78...(8) HD21 ASN 130 - HB3 CYS 121 far 0 100 0 - 6.5-11.9 H VAL 82 - HB3 CYS 121 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 4057 from cnoeabs.peaks (7.64, 4.00, 58.31 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * H GLU 122 + HA GLU 122 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 97 - HA LEU 69 far 0 90 0 - 5.1-10.2 H LYS 93 - HA LEU 69 far 0 90 0 - 6.1-8.3 H LEU 66 - HA LEU 69 far 0 99 0 - 6.5-7.6 H GLY 50 - HA LYS 114 far 0 72 0 - 7.6-9.5 H VAL 82 - HA LEU 69 far 0 98 0 - 8.4-10.5 HD21 ASN 130 - HA GLU 122 far 0 100 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (4.00, 4.00, 58.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 122 + HA GLU 122 OK 100 100 - 100 HA LEU 69 + HA LEU 69 OK 99 99 - 100 HA LYS 114 + HA LYS 114 OK 89 89 - 100 Peak 4059 from cnoeabs.peaks (1.51, 4.00, 58.31 ppm; 3.36 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 114 + HA LYS 114 OK 55 74 75 100 3.6-5.3 2.9/3777=54, 3799=48...(34) HB2 LYS 123 - HA GLU 122 far 0 99 0 - 5.7-6.6 HB3 LEU 29 - HA LEU 69 far 0 76 0 - 6.3-11.4 HD2 LYS 76 - HA LEU 69 far 0 76 0 - 6.3-10.1 HG3 LYS 76 - HA LEU 69 far 0 84 0 - 6.9-8.8 HB2 LEU 29 - HA LEU 69 far 0 90 0 - 7.1-12.8 HG3 PRO 57 - HA LEU 69 far 0 96 0 - 7.1-10.0 HG2 LYS 93 - HA LEU 69 far 0 84 0 - 7.3-11.7 QB ALA 135 - HA LYS 114 far 0 79 0 - 7.6-11.9 HG3 PRO 57 - HA LYS 114 far 0 85 0 - 9.7-11.7 HG2 LYS 34 - HA LEU 69 far 0 96 0 - 9.8-19.7 HD3 LYS 114 - HA LEU 69 far 0 86 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 4060 from cnoeabs.peaks (1.94, 4.00, 58.31 ppm; 3.41 A): 1 out of 14 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 136 - HA LYS 114 far 2 48 5 - 4.9-9.7 HB2 PRO 118 - HA GLU 122 far 0 83 0 - 5.9-9.0 HB2 ARG 140 - HA LYS 114 far 0 79 0 - 6.7-12.7 HB3 LEU 132 - HA GLU 122 far 0 89 0 - 7.4-14.2 HB3 PRO 52 - HA LYS 114 far 0 89 0 - 7.4-10.9 HG2 PRO 52 - HA LYS 114 far 0 89 0 - 7.7-10.8 HB2 PRO 118 - HA LYS 114 far 0 68 0 - 7.8-12.2 HB3 LEU 132 - HA LYS 114 far 0 74 0 - 7.9-11.5 HG13 ILE 83 - HA LEU 69 far 0 63 0 - 8.5-11.0 HB2 MET 59 - HA LEU 69 far 0 76 0 - 8.5-10.7 HB2 LYS 34 - HA LEU 69 far 0 76 0 - 9.3-18.3 HG13 ILE 83 - HA LYS 114 far 0 53 0 - 9.4-12.4 HB2 LYS 34 - HA GLU 122 far 0 78 0 - 9.6-26.1 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (2.08, 4.00, 58.31 ppm; 3.42 A): 1 out of 15 assignments used, quality = 0.99: * HG2 GLU 122 + HA GLU 122 OK 99 100 100 99 2.3-4.2 3.9=69, 1.8/4062=63...(15) HD2 ARG 49 - HA LYS 114 far 4 87 5 - 4.7-10.2 HB2 PRO 129 - HA GLU 122 far 0 100 0 - 5.4-12.4 HB2 LEU 26 - HA LEU 69 far 0 98 0 - 5.7-12.2 HB VAL 53 - HA LYS 114 far 0 68 0 - 5.9-10.0 HG2 PRO 118 - HA LYS 114 far 0 85 0 - 6.3-10.2 HG2 PRO 118 - HA GLU 122 far 0 98 0 - 7.6-10.7 HB2 PRO 52 - HA LYS 114 far 0 62 0 - 7.6-10.3 HD2 ARG 49 - HA GLU 122 far 0 99 0 - 8.3-12.3 HB2 PRO 129 - HA LYS 114 far 0 89 0 - 8.3-12.5 HB3 GLN 25 - HA LEU 69 far 0 84 0 - 8.6-13.5 HB2 GLU 131 - HA GLU 122 far 0 98 0 - 9.4-17.6 HA ARG 35 - HA LEU 69 far 0 80 0 - 9.5-13.5 HB3 GLN 62 - HA LEU 69 far 0 96 0 - 9.6-13.7 HG3 PRO 98 - HA LEU 69 far 0 80 0 - 9.9-13.3 Violated in 9 structures by 0.23 A. Peak 4062 from cnoeabs.peaks (2.00, 4.00, 58.31 ppm; 3.23 A): 2 out of 13 assignments used, quality = 0.99: * HG3 GLU 122 + HA GLU 122 OK 98 100 100 98 3.0-4.1 1.8/4061=64, 3.9=57...(15) QE MET 113 + HA LYS 114 OK 22 82 30 88 2.7-6.7 3729/3.0=38, 3723=20...(21) QE MET 59 - HA LEU 69 far 0 90 0 - 5.3-10.6 QE MET 113 - HA LEU 69 far 0 94 0 - 6.6-12.5 HB2 GLN 111 - HA LEU 69 far 0 98 0 - 6.6-10.9 HG3 PRO 52 - HA LYS 114 far 0 89 0 - 6.6-10.4 HB2 GLN 111 - HA LYS 114 far 0 87 0 - 7.5-8.6 HB2 GLU 90 - HA LEU 69 far 0 73 0 - 7.6-10.8 HB3 GLU 75 - HA LEU 69 far 0 61 0 - 8.6-10.2 HB3 GLU 90 - HA LEU 69 far 0 99 0 - 8.6-11.0 QE MET 59 - HA LYS 114 far 0 77 0 - 8.7-13.6 HB3 GLU 37 - HA GLU 122 far 0 99 0 - 9.5-22.2 QE MET 113 - HA GLU 122 far 0 96 0 - 9.5-13.9 Violated in 16 structures by 0.29 A. Peak 4063 from cnoeabs.peaks (8.46, 4.00, 58.31 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 123 + HA GLU 122 OK 100 100 100 100 3.4-3.6 3.6=100 H ASP 137 - HA LYS 114 far 0 76 0 - 7.1-12.1 H VAL 80 - HA GLU 122 far 0 65 0 - 9.5-14.7 H VAL 80 - HA LEU 69 far 0 63 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 4064 from cnoeabs.peaks (3.08, 1.51, 29.51 ppm; 4.70 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 119 + HB2 GLU 122 OK 100 100 100 100 1.7-4.7 4072/1.8=70, 3988=65...(19) HD3 ARG 49 - HB2 GLU 122 far 5 100 5 - 5.9-10.7 HE2 LYS 34 - HB2 GLU 122 far 0 63 0 - 7.5-28.5 HE3 LYS 34 - HB2 GLU 122 far 0 73 0 - 7.6-29.1 HD3 ARG 49 - HD3 LYS 114 far 0 60 0 - 8.5-13.9 HB3 ASN 96 - HD3 LYS 114 far 0 30 0 - 9.4-24.1 Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (7.64, 1.51, 29.51 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.1-3.7 7513=77, 7514/1.8=77...(25) H LEU 66 - HD3 LYS 114 far 0 61 0 - 8.6-15.4 HD21 ASN 130 - HB2 GLU 122 far 0 100 0 - 9.3-15.9 H GLY 50 - HD3 LYS 114 far 0 47 0 - 9.7-13.8 Violated in 9 structures by 0.05 A. Peak 4066 from cnoeabs.peaks (4.00, 1.51, 29.51 ppm; 3.53 A): 3 out of 11 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 114 + HD3 LYS 114 OK 52 61 85 100 3.6-5.3 3737=64, 3736/1.8=60...(34) HA LYS 123 + HB2 GLU 122 OK 37 83 45 98 4.2-5.7 2.9/4071=46, ~7526=29...(26) HA MET 113 - HD3 LYS 114 far 0 61 0 - 5.3-8.8 HB3 SER 138 - HD3 LYS 114 far 0 61 0 - 7.4-18.2 HB2 SER 138 - HD3 LYS 114 far 0 61 0 - 7.5-19.5 HB THR 107 - HD3 LYS 114 far 0 47 0 - 8.3-12.0 HA3 GLY 143 - HD3 LYS 114 far 0 34 0 - 8.3-20.7 HA MET 113 - HB2 GLU 122 far 0 100 0 - 9.3-13.5 HA VAL 63 - HD3 LYS 114 far 0 33 0 - 9.3-17.1 HA LEU 69 - HD3 LYS 114 far 0 61 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 4067 from cnoeabs.peaks (1.51, 1.51, 29.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HB2 GLU 122 OK 100 100 - 100 HD3 LYS 114 + HD3 LYS 114 OK 48 48 - 100 Peak 4068 from cnoeabs.peaks (1.94, 1.51, 29.51 ppm; 3.09 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 - HB2 GLU 122 far 0 83 0 - 4.9-8.9 HB ILE 136 - HD3 LYS 114 far 0 30 0 - 5.1-12.4 HB2 ARG 140 - HD3 LYS 114 far 0 52 0 - 6.2-14.4 HB3 PRO 52 - HD3 LYS 114 far 0 60 0 - 6.4-12.2 HG2 PRO 52 - HD3 LYS 114 far 0 61 0 - 6.7-12.9 HB ILE 56 - HD3 LYS 114 far 0 52 0 - 7.8-15.6 HB3 LEU 132 - HB2 GLU 122 far 0 89 0 - 8.4-14.7 HB2 LYS 34 - HB2 GLU 122 far 0 78 0 - 8.5-25.1 HG13 ILE 83 - HD3 LYS 114 far 0 33 0 - 8.6-13.9 HB2 MET 59 - HD3 LYS 114 far 0 41 0 - 8.9-17.3 HB3 LEU 132 - HD3 LYS 114 far 0 48 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (2.08, 1.51, 29.51 ppm; 3.43 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 - HB2 GLU 122 far 5 98 5 - 4.9-10.1 HB VAL 53 - HD3 LYS 114 far 0 44 0 - 5.3-10.9 HB2 PRO 129 - HB2 GLU 122 far 0 100 0 - 5.4-12.4 HD2 ARG 49 - HB2 GLU 122 far 0 99 0 - 6.5-10.7 HB2 PRO 52 - HD3 LYS 114 far 0 39 0 - 7.4-12.4 HB3 GLU 142 - HD3 LYS 114 far 0 45 0 - 7.7-21.7 HD2 ARG 49 - HD3 LYS 114 far 0 59 0 - 8.3-14.6 HA ARG 35 - HB2 GLU 122 far 0 83 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (2.00, 1.51, 29.51 ppm; 3.50 A): 1 out of 11 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 111 - HD3 LYS 114 poor 12 59 20 - 3.8-8.8 QE MET 113 - HD3 LYS 114 poor 11 54 20 - 3.8-7.8 HG3 PRO 52 - HD3 LYS 114 far 0 61 0 - 5.0-11.5 QE MET 59 - HD3 LYS 114 far 0 51 0 - 5.1-13.4 HB2 GLU 142 - HD3 LYS 114 far 0 44 0 - 7.4-20.8 QE MET 113 - HB2 GLU 122 far 0 96 0 - 7.7-13.5 HB3 GLU 37 - HB2 GLU 122 far 0 99 0 - 9.3-21.0 QE MET 11 - HD3 LYS 114 far 0 61 0 - 9.5-23.4 HB2 GLU 37 - HB2 GLU 122 far 0 98 0 - 9.7-21.4 HB3 LYS 34 - HB2 GLU 122 far 0 63 0 - 9.9-24.7 Violated in 0 structures by 0.00 A. Peak 4071 from cnoeabs.peaks (8.46, 1.51, 29.51 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB2 GLU 122 OK 100 100 100 100 2.6-4.3 7526/1.8=74, 3.1/4065=69...(29) H ASP 137 - HD3 LYS 114 far 0 50 0 - 6.9-14.8 Violated in 5 structures by 0.03 A. Peak 4072 from cnoeabs.peaks (3.08, 1.94, 29.51 ppm; 5.10 A): 1 out of 7 assignments used, quality = 1.00: * HA TYR 119 + HB3 GLU 122 OK 100 100 100 100 1.8-4.6 4064/1.8=92...(20) HD3 ARG 49 - HB3 GLU 122 far 15 100 15 - 6.3-10.5 HD3 ARG 49 - HB2 ARG 140 far 0 39 0 - 7.7-20.0 HE2 LYS 86 - HB2 ARG 140 far 0 30 0 - 7.9-15.9 HE3 LYS 34 - HB3 GLU 122 far 0 73 0 - 8.7-27.7 HE2 LYS 34 - HB3 GLU 122 far 0 63 0 - 8.9-27.2 HE3 LYS 86 - HB2 ARG 140 far 0 29 0 - 9.0-16.5 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (7.64, 1.94, 29.51 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.7 7514=100, 4065/1.8=72...(24) H GLY 50 - HB2 ARG 140 far 0 30 0 - 8.5-18.4 HD21 ASN 130 - HB3 GLU 122 far 0 100 0 - 8.8-14.2 Violated in 5 structures by 0.03 A. Peak 4074 from cnoeabs.peaks (4.00, 1.94, 29.51 ppm; 3.37 A): 2 out of 10 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 123 + HB3 GLU 122 OK 32 83 40 96 4.2-5.7 2.9/7526=41, ~4071=26...(23) HA3 GLY 143 - HB2 ARG 140 far 0 22 0 - 5.3-10.4 HA LYS 114 - HB2 ARG 140 far 0 40 0 - 6.7-12.7 HB3 SER 138 - HB2 ARG 140 far 0 40 0 - 6.7-8.3 HB2 SER 138 - HB2 ARG 140 far 0 40 0 - 7.0-8.8 HA MET 113 - HB3 GLU 122 far 0 100 0 - 9.2-12.5 HA GLU 37 - HB3 GLU 122 far 0 78 0 - 9.6-19.1 HB2 SER 103 - HB2 ARG 140 far 0 34 0 - 9.7-19.0 HB3 SER 127 - HB3 GLU 122 far 0 97 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (1.51, 1.94, 29.51 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HB3 GLU 122 far 0 99 0 - 4.7-7.0 HD3 LYS 114 - HB2 ARG 140 far 0 31 0 - 6.2-14.4 QB ALA 135 - HB2 ARG 140 far 0 33 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (1.94, 1.94, 29.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + HB3 GLU 122 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 33 33 - 100 Peak 4077 from cnoeabs.peaks (2.08, 1.94, 29.51 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 49 - HB3 GLU 122 far 0 99 0 - 5.6-10.5 HB2 PRO 129 - HB3 GLU 122 far 0 100 0 - 5.7-10.8 HG2 PRO 118 - HB3 GLU 122 far 0 98 0 - 6.1-8.6 HB3 GLU 142 - HB2 ARG 140 far 0 29 0 - 6.5-8.9 HD2 ARG 49 - HB2 ARG 140 far 0 38 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (2.00, 1.94, 29.51 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 113 - HB2 ARG 140 far 0 35 0 - 6.1-10.4 HB2 GLU 142 - HB2 ARG 140 far 0 28 0 - 6.7-8.3 HB3 GLU 37 - HB3 GLU 122 far 0 99 0 - 8.1-19.9 QE MET 113 - HB3 GLU 122 far 0 96 0 - 8.7-12.7 HB2 GLU 37 - HB3 GLU 122 far 0 98 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (8.46, 1.94, 29.51 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 GLU 122 OK 100 100 100 100 2.5-4.3 7526=100, 4071/1.8=78...(27) H ASP 137 + HB2 ARG 140 OK 28 32 90 100 4.6-6.1 10437/9609=34...(27) Violated in 0 structures by 0.00 A. Peak 4080 from cnoeabs.peaks (7.64, 2.08, 35.06 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.4-4.6 7515=100, 7516/1.8=90...(22) HD21 ASN 130 - HG2 GLU 122 far 0 100 0 - 6.6-15.7 Violated in 2 structures by 0.01 A. Peak 4081 from cnoeabs.peaks (4.00, 2.08, 35.06 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.3-4.2 3.9=100 HA LYS 123 + HG2 GLU 122 OK 37 83 45 99 3.1-6.5 2.9/7527=45, ~7528=31...(22) HB3 SER 127 - HG2 GLU 122 far 0 97 0 - 8.1-14.2 HA GLU 37 - HG2 GLU 122 far 0 78 0 - 8.6-21.7 HA MET 113 - HG2 GLU 122 far 0 100 0 - 9.0-13.2 Violated in 3 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (1.51, 2.08, 35.06 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 123 + HG2 GLU 122 OK 34 99 35 99 4.5-8.0 3.9/7527=31, 3.7/9453=29...(34) Violated in 0 structures by 0.00 A. Peak 4083 from cnoeabs.peaks (1.94, 2.08, 35.06 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG2 GLU 122 poor 16 83 35 54 3.3-9.4 11031/10323=10...(15) HB3 LEU 132 - HG2 GLU 122 far 0 89 0 - 6.7-13.8 HB2 LYS 34 - HG2 GLU 122 far 0 78 0 - 9.3-26.6 Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (2.08, 2.08, 35.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 122 + HG2 GLU 122 OK 100 100 - 100 Peak 4085 from cnoeabs.peaks (2.00, 2.08, 35.06 ppm; 2.69 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HG2 GLU 122 far 0 96 0 - 7.0-14.2 HB2 GLU 37 - HG2 GLU 122 far 0 98 0 - 7.8-22.9 HB3 GLU 37 - HG2 GLU 122 far 0 99 0 - 7.8-22.7 HB3 LYS 34 - HG2 GLU 122 far 0 63 0 - 8.5-26.1 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (8.46, 2.08, 35.06 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HG2 GLU 122 OK 100 100 100 100 2.7-5.0 7527=100, 3.1/7515=87...(29) H VAL 80 - HG2 GLU 122 far 0 65 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (7.64, 2.00, 35.06 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.7-4.4 7516=100, 7515/1.8=95...(21) HD21 ASN 130 - HG3 GLU 122 far 0 100 0 - 6.8-15.4 Violated in 0 structures by 0.00 A. Peak 4088 from cnoeabs.peaks (4.00, 2.00, 35.06 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HG3 GLU 122 OK 100 100 100 100 3.0-4.1 3.9=100 HA LYS 123 + HG3 GLU 122 OK 49 83 60 99 3.4-6.8 2.9/7528=42, 3.7/9457=32...(23) HA GLU 37 - HG3 GLU 122 far 0 78 0 - 7.6-20.4 HA MET 113 - HG3 GLU 122 far 0 100 0 - 7.9-11.8 HB3 SER 127 - HG3 GLU 122 far 0 97 0 - 9.1-14.3 Violated in 1 structures by 0.01 A. Peak 4089 from cnoeabs.peaks (1.51, 2.00, 35.06 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 123 + HG3 GLU 122 OK 63 99 65 98 3.2-8.0 3.9/7528=30, 3.0/9457=29...(33) HG2 LYS 34 - HG3 GLU 122 far 0 97 0 - 9.2-27.5 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (1.94, 2.00, 35.06 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG3 GLU 122 poor 17 83 35 58 2.4-9.8 9426/9445=11...(16) HB3 LEU 132 - HG3 GLU 122 far 0 89 0 - 6.5-13.0 HB2 LYS 34 - HG3 GLU 122 far 0 78 0 - 8.2-25.4 Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (2.08, 2.00, 35.06 ppm; 2.73 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HG3 GLU 122 poor 20 100 20 - 3.2-11.6 HG2 PRO 118 - HG3 GLU 122 far 0 98 0 - 5.0-9.9 HD2 ARG 49 - HG3 GLU 122 far 0 99 0 - 5.1-11.2 HB2 GLU 131 - HG3 GLU 122 far 0 98 0 - 9.3-17.5 HA ARG 35 - HG3 GLU 122 far 0 83 0 - 9.6-21.6 Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (2.00, 2.00, 35.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG3 GLU 122 OK 100 100 - 100 Peak 4093 from cnoeabs.peaks (8.46, 2.00, 35.06 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HG3 GLU 122 OK 100 100 100 100 1.8-5.0 7528=100, 7527/1.8=95...(30) H VAL 80 - HG3 GLU 122 far 0 65 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 4094 from cnoeabs.peaks (8.46, 4.02, 55.82 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HA LYS 123 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4095 from cnoeabs.peaks (4.02, 4.02, 55.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 123 + HA LYS 123 OK 100 100 - 100 Peak 4096 from cnoeabs.peaks (1.51, 4.02, 55.82 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 122 + HA LYS 123 OK 49 99 50 99 4.2-5.7 4071/2.9=47, ~7526=30...(26) HG2 LYS 34 - HA LYS 123 far 0 89 0 - 6.5-24.5 Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (1.45, 4.02, 55.82 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 7.3-10.0 HB3 LEU 66 - HA LYS 123 far 0 100 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 4098 from cnoeabs.peaks (0.34, 4.02, 55.82 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.7-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (0.39, 4.02, 55.82 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.6-3.8 3.7=100 QD2 LEU 132 - HA LYS 123 far 0 99 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (1.12, 4.02, 55.82 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.1-3.8 4152=72, 1.8/4101=71...(25) Violated in 6 structures by 0.04 A. Peak 4101 from cnoeabs.peaks (1.22, 4.02, 55.82 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 1.7-4.0 1.8/4100=75, 4163=71...(22) Violated in 1 structures by 0.02 A. Peak 4103 from cnoeabs.peaks (2.64, 4.02, 55.82 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HA LYS 123 OK 100 100 100 100 1.8-5.1 3.0/4100=88, 3.0/4101=88...(23) Violated in 6 structures by 0.05 A. Peak 4104 from cnoeabs.peaks (8.21, 4.02, 55.82 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 124 + HA LYS 123 OK 100 100 100 100 2.8-3.6 3.6=100 H GLY 125 + HA LYS 123 OK 49 90 85 63 4.3-6.5 7538/2.9=28, 4128/3.0=23...(6) Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (4.16, 1.51, 31.59 ppm; 5.75 A): 4 out of 6 assignments used, quality = 0.98: * HA GLU 120 + HB2 LYS 123 OK 91 100 100 91 2.6-6.7 4013/1.8=47...(12) HA PHE 38 + HB2 LYS 123 OK 48 99 95 51 3.7-13.1 4117/1.8=23, 4012=8...(8) HA CYS 121 + HB2 LYS 123 OK 37 76 55 90 5.8-7.9 3.6/10325=60...(7) HA3 GLY 125 + HB2 LYS 123 OK 29 98 35 85 6.9-8.5 3.0/4116=34, ~4128=27...(9) HG1 THR 74 - HB2 LYS 123 far 0 99 0 - 7.9-12.4 HA LEU 126 - HB2 LYS 123 far 0 93 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 4106 from cnoeabs.peaks (8.46, 1.51, 31.59 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.3-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (4.02, 1.51, 31.59 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 83 0 - 5.7-6.6 HA GLU 37 - HB2 LYS 123 far 0 100 0 - 7.8-16.7 HA MET 113 - HB2 LYS 123 far 0 83 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (1.51, 1.51, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 123 + HB2 LYS 123 OK 100 100 - 100 Peak 4109 from cnoeabs.peaks (1.45, 1.51, 31.59 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HB2 LYS 123 far 0 96 0 - 6.5-10.9 HB3 LEU 66 - HB2 LYS 123 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 4110 from cnoeabs.peaks (0.34, 1.51, 31.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (0.39, 1.51, 31.59 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 132 - HB2 LYS 123 far 0 99 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 4112 from cnoeabs.peaks (1.12, 1.51, 31.59 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4113 from cnoeabs.peaks (1.22, 1.51, 31.59 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.5-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (8.21, 1.51, 31.59 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB2 LYS 123 OK 100 100 100 100 2.3-4.5 4.2=100 H GLY 125 + HB2 LYS 123 OK 66 90 85 86 4.7-7.6 4.7/7542=50, 4128/1.8=33...(9) H THR 74 - HB2 LYS 123 far 0 98 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (4.16, 1.45, 31.59 ppm; 4.92 A): 3 out of 11 assignments used, quality = 0.98: * HA GLU 120 + HB3 LYS 123 OK 86 100 100 87 3.1-5.4 4105/1.8=50, 4013=48...(10) HA LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.2-2.9 2.9=100 HA PHE 38 + HB3 LYS 123 OK 33 99 70 47 3.5-12.5 4105/1.8=15, 4013=11...(9) HA CYS 121 - HB3 LYS 123 poor 15 76 20 - 6.4-7.9 HA TRP 88 - HB2 LYS 76 far 12 81 15 - 6.1-8.1 HG1 THR 74 - HB3 LYS 123 far 0 99 0 - 7.0-12.3 HA3 GLY 125 - HB3 LYS 123 far 0 98 0 - 7.1-8.9 HG1 THR 74 - HB2 LYS 76 far 0 81 0 - 7.8-8.9 HA LEU 126 - HB2 LYS 76 far 0 73 0 - 9.0-12.6 HB2 SER 44 - HB3 LYS 123 far 0 100 0 - 9.8-14.3 HA LEU 126 - HB3 LYS 123 far 0 93 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4118 from cnoeabs.peaks (8.46, 1.45, 31.59 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.3-3.8 3.9=100 H VAL 80 - HB2 LYS 76 far 0 48 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 4119 from cnoeabs.peaks (4.02, 1.45, 31.59 ppm; 4.49 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 122 + HB3 LYS 123 OK 33 83 40 99 5.7-6.6 ~10325=30, ~11034=28...(29) HA GLU 81 - HB2 LYS 76 far 0 83 0 - 6.2-8.9 HA GLU 37 - HB3 LYS 123 far 0 100 0 - 7.6-16.4 HA LEU 69 - HB2 LYS 76 far 0 61 0 - 9.5-11.0 HA MET 113 - HB3 LYS 123 far 0 83 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (1.51, 1.45, 31.59 ppm; 3.17 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.4-2.9 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 72 72 100 100 2.2-3.7 3.5=72, 2296/2.9=44...(50) HB2 GLU 122 - HB3 LYS 123 far 15 99 15 - 4.5-7.1 HG2 LYS 34 - HB3 LYS 123 far 4 89 5 - 4.6-22.2 HG3 LYS 85 - HB2 LYS 76 far 4 83 5 - 4.7-8.1 HG2 LYS 93 - HB2 LYS 76 far 0 77 0 - 9.3-14.5 QB ALA 135 - HB2 LYS 76 far 0 81 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (1.45, 1.45, 31.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + HB3 LYS 123 OK 100 100 - 100 HB2 LYS 76 + HB2 LYS 76 OK 81 81 - 100 Peak 4122 from cnoeabs.peaks (0.34, 1.45, 31.59 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 ILE 91 + HB2 LYS 76 OK 68 68 100 100 2.7-3.8 8979/3.0=66, 8991/2.9=56...(18) Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (0.39, 1.45, 31.59 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 VAL 82 + HB2 LYS 76 OK 41 41 100 100 2.7-4.2 10092/3.0=59...(31) QD2 LEU 132 - HB3 LYS 123 far 0 99 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 4124 from cnoeabs.peaks (1.12, 1.45, 31.59 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.6-3.9 3.7=100 QB ALA 105 - HB2 LYS 76 far 0 83 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (1.22, 1.45, 31.59 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 LEU 87 + HB2 LYS 76 OK 73 73 100 100 3.4-5.2 3.2/11145=52...(37) Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (8.21, 1.45, 31.59 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 124 + HB3 LYS 123 OK 100 100 100 100 2.4-4.2 4.2=100 H GLY 125 + HB3 LYS 123 OK 75 90 90 93 5.0-7.4 4.7/7543=45...(11) H THR 74 - HB2 LYS 76 far 0 79 0 - 6.6-7.3 H THR 74 - HB3 LYS 123 far 0 98 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (8.46, 0.34, 22.91 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.7-4.5 7532=93, 7533/1.8=84...(26) Violated in 13 structures by 0.11 A. Peak 4130 from cnoeabs.peaks (4.02, 0.34, 22.91 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.7-3.8 3.7=100 HA GLU 37 - HG2 LYS 123 far 5 100 5 - 5.7-15.2 HA GLU 122 - HG2 LYS 123 far 4 83 5 - 5.6-7.1 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (1.51, 0.34, 22.91 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 122 + HG2 LYS 123 OK 40 99 40 100 4.4-6.8 4071/4129=45...(44) HG2 LYS 34 - HG2 LYS 123 far 0 89 0 - 6.3-21.6 Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (1.45, 0.34, 22.91 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 66 - HG2 LYS 123 far 0 100 0 - 7.9-13.7 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 4133 from cnoeabs.peaks (0.34, 0.34, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG2 LYS 123 OK 100 100 - 100 Peak 4134 from cnoeabs.peaks (0.39, 0.34, 22.91 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 132 - HG2 LYS 123 far 0 99 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 4135 from cnoeabs.peaks (1.12, 0.34, 22.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4136 from cnoeabs.peaks (1.22, 0.34, 22.91 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (2.35, 0.34, 22.91 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.1-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4138 from cnoeabs.peaks (2.64, 0.34, 22.91 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (8.46, 0.39, 22.91 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.6-3.9 7533=100, 4129/1.8=87...(26) Violated in 0 structures by 0.00 A. Peak 4141 from cnoeabs.peaks (4.02, 0.39, 22.91 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.6-3.8 3.7=100 HA GLU 122 + HG3 LYS 123 OK 66 83 80 100 4.2-6.5 3.6/7533=72, 3.0/9452=51...(30) HA GLU 37 - HG3 LYS 123 far 0 100 0 - 6.6-15.7 HA MET 113 - HG3 LYS 123 far 0 83 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4142 from cnoeabs.peaks (1.51, 0.39, 22.91 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 94 99 95 100 3.0-6.3 4071/7533=50...(45) HG2 LYS 34 - HG3 LYS 123 far 0 89 0 - 7.4-22.2 Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (1.45, 0.39, 22.91 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 66 - HG3 LYS 123 far 0 100 0 - 7.7-12.2 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (0.34, 0.39, 22.91 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4145 from cnoeabs.peaks (0.39, 0.39, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG3 LYS 123 OK 100 100 - 100 Peak 4146 from cnoeabs.peaks (1.12, 0.39, 22.91 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4147 from cnoeabs.peaks (1.22, 0.39, 22.91 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (2.35, 0.39, 22.91 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.7-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (2.64, 0.39, 22.91 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.2-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4151 from cnoeabs.peaks (8.46, 1.12, 27.29 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.9-5.4 2.9/4100=79, 7533/2.9=75...(25) H GLY 15 - HG LEU 64 far 0 54 0 - 9.7-16.7 Violated in 9 structures by 0.30 A. Peak 4152 from cnoeabs.peaks (4.02, 1.12, 27.29 ppm; 3.26 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.1-3.8 4100=85, 4101/1.8=65...(23) HA GLU 122 + HD2 LYS 123 OK 40 83 50 96 3.7-7.7 3.6/4151=30, 3.9/9453=19...(30) HA GLN 25 - HG LEU 64 far 3 34 10 - 4.0-10.8 HA VAL 63 - HG LEU 64 far 3 54 5 - 4.3-6.5 HA LEU 69 - HG LEU 64 far 2 38 5 - 4.5-8.4 HA GLU 37 - HD2 LYS 123 far 0 100 0 - 5.9-17.7 HB THR 107 - HG LEU 64 far 0 56 0 - 6.3-9.0 HA MET 113 - HG LEU 64 far 0 40 0 - 9.2-11.9 Violated in 7 structures by 0.09 A. Peak 4153 from cnoeabs.peaks (1.51, 1.12, 27.29 ppm; 3.71 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.4-4.2 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 64 99 65 100 1.7-7.4 4071/4151=35...(39) HG3 PRO 57 + HG LEU 64 OK 56 56 100 100 2.1-4.6 11012/2.1=67, 10628=50...(39) HD3 LYS 114 - HG LEU 64 far 0 34 0 - 6.6-12.9 HB3 LEU 29 - HG LEU 64 far 0 27 0 - 6.6-10.7 HG2 LYS 34 - HD2 LYS 123 far 0 89 0 - 6.8-24.3 HB2 LEU 29 - HG LEU 64 far 0 53 0 - 7.0-12.4 HG13 ILE 101 - HG LEU 64 far 0 31 0 - 8.1-11.1 HG2 ARG 55 - HG LEU 64 far 0 28 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 4154 from cnoeabs.peaks (1.45, 1.12, 27.29 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.6-3.9 3.7=100 HB3 LEU 66 - HG LEU 64 far 3 56 5 - 5.0-7.6 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 7.9-12.6 HB3 LYS 114 - HG LEU 64 far 0 50 0 - 8.9-11.7 HG12 ILE 91 - HG LEU 64 far 0 31 0 - 8.9-12.7 HB3 LEU 66 - HD2 LYS 123 far 0 100 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 4155 from cnoeabs.peaks (0.34, 1.12, 27.29 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD1 ILE 91 - HG LEU 64 far 0 44 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 4156 from cnoeabs.peaks (0.39, 1.12, 27.29 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 132 - HD2 LYS 123 far 0 99 0 - 7.7-13.0 QG2 VAL 82 - HG LEU 64 far 0 25 0 - 9.1-12.8 QD2 LEU 132 - HG LEU 64 far 0 54 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (1.12, 1.12, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 123 + HD2 LYS 123 OK 100 100 - 100 HG LEU 64 + HG LEU 64 OK 42 42 - 100 Peak 4158 from cnoeabs.peaks (1.22, 1.12, 27.29 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HG LEU 64 poor 20 56 35 - 3.6-6.2 HG13 ILE 56 - HG LEU 64 far 0 41 0 - 5.1-10.2 HG12 ILE 56 - HG LEU 64 far 0 42 0 - 5.6-10.1 HG12 ILE 101 - HG LEU 64 far 0 50 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (2.35, 1.12, 27.29 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 - HG LEU 64 far 0 55 0 - 7.6-12.1 Violated in 0 structures by 0.00 A. Peak 4160 from cnoeabs.peaks (2.64, 1.12, 27.29 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (4.02, 1.22, 27.29 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.7-4.0 4101=99, 4100/1.8=71...(21) HA GLU 122 + HD3 LYS 123 OK 40 83 50 98 3.8-7.2 3.6/7535=31, 4152/1.8=22...(30) HB THR 107 - HG12 ILE 101 far 11 73 15 - 4.4-7.7 HB3 SER 100 - HG12 ILE 101 far 4 71 5 - 3.9-7.9 HB2 SER 103 - HG12 ILE 101 far 0 71 0 - 5.0-9.5 HA VAL 63 - HG12 ILE 101 far 0 71 0 - 5.6-12.4 HA GLU 37 - HD3 LYS 123 far 0 100 0 - 6.6-17.7 HA GLN 25 - HG12 ILE 101 far 0 46 0 - 8.7-18.4 Violated in 1 structures by 0.03 A. Peak 4164 from cnoeabs.peaks (1.51, 1.22, 27.29 ppm; 2.71 A): 3 out of 6 assignments used, quality = 0.99: * HB2 LYS 123 + HD3 LYS 123 OK 95 100 100 95 2.5-3.8 3.7=39, 3.0/4101=33...(21) HB2 GLU 122 + HD3 LYS 123 OK 46 99 50 93 2.3-6.8 4071/7535=16...(32) HG13 ILE 101 + HG12 ILE 101 OK 42 42 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HD3 LYS 123 far 0 89 0 - 7.0-24.1 HG3 PRO 57 - HG12 ILE 101 far 0 73 0 - 7.6-11.9 HG2 LYS 93 - HG12 ILE 101 far 0 67 0 - 8.3-18.1 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (1.45, 1.22, 27.29 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.9-3.7 3.7=90, 3.0/4101=58...(21) HG LEU 126 - HD3 LYS 123 far 0 96 0 - 8.5-13.2 HB3 LEU 66 - HD3 LYS 123 far 0 100 0 - 9.8-14.2 Violated in 7 structures by 0.02 A. Peak 4166 from cnoeabs.peaks (0.34, 1.22, 27.29 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 QD1 ILE 91 - HG12 ILE 101 far 0 59 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (0.39, 1.22, 27.29 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 132 - HD3 LYS 123 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (1.12, 1.22, 27.29 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 105 - HG12 ILE 101 far 0 73 0 - 5.7-9.5 HG LEU 64 - HG12 ILE 101 far 0 57 0 - 8.1-11.7 QG2 THR 18 - HG12 ILE 101 far 0 55 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 4169 from cnoeabs.peaks (1.22, 1.22, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD3 LYS 123 OK 100 100 - 100 HG12 ILE 101 + HG12 ILE 101 OK 66 66 - 100 Peak 4170 from cnoeabs.peaks (2.35, 1.22, 27.29 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 + HG12 ILE 101 OK 72 72 100 100 1.4-5.2 9141/1.8=49, ~9175=36...(43) HG3 MET 11 - HG12 ILE 101 far 2 48 5 - 4.9-21.7 Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (2.64, 1.22, 27.29 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (4.02, 2.35, 41.80 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.9-4.9 4100/3.0=82, 4101/3.0=82...(24) HA GLU 122 + HE2 LYS 123 OK 33 83 40 100 4.7-7.3 3.9/9468=56, 3.9/9469=53...(20) HA GLU 37 - HE2 LYS 123 far 10 100 10 - 4.3-17.0 Violated in 2 structures by 0.01 A. Peak 4175 from cnoeabs.peaks (1.51, 2.35, 41.80 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.5-5.5 3.0/4177=73, 3.0/4178=73...(26) HB2 GLU 122 + HE2 LYS 123 OK 59 99 60 100 2.7-7.1 3.0/9468=62, 3.0/9469=58...(32) HG2 LYS 34 - HE2 LYS 123 far 0 89 0 - 5.8-24.1 Violated in 6 structures by 0.05 A. Peak 4176 from cnoeabs.peaks (1.45, 2.35, 41.80 ppm; 5.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.9-5.4 4.8=100 HG2 LYS 48 - HE2 LYS 123 far 0 100 0 - 8.6-17.6 HG LEU 126 - HE2 LYS 123 far 0 96 0 - 9.6-13.9 HB3 LEU 66 - HE2 LYS 123 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (0.34, 2.35, 41.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.1-3.8 3.8=84, 4188/1.8=75...(18) Violated in 4 structures by 0.03 A. Peak 4178 from cnoeabs.peaks (0.39, 2.35, 41.80 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.7-3.8 3.8=85, 1.8/4177=73...(22) QD2 LEU 132 - HE2 LYS 123 far 0 99 0 - 8.7-13.3 Violated in 5 structures by 0.02 A. Peak 4179 from cnoeabs.peaks (1.12, 2.35, 41.80 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (1.22, 2.35, 41.80 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (2.35, 2.35, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE2 LYS 123 OK 100 100 - 100 Peak 4182 from cnoeabs.peaks (2.64, 2.35, 41.80 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (4.02, 2.64, 41.80 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-5.1 4103=100, 4100/3.0=88...(23) HA GLU 122 + HE3 LYS 123 OK 58 83 70 99 5.2-7.5 3.6/10334=57...(19) HA GLU 37 - HE3 LYS 123 far 10 100 10 - 5.1-15.4 Violated in 1 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (1.51, 2.64, 41.80 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 3.5-5.3 3.0/4188=76, 4.8=74...(24) HB2 GLU 122 + HE3 LYS 123 OK 79 99 80 100 2.9-7.8 ~9468=43, ~9468=42...(32) HG2 LYS 34 - HE3 LYS 123 far 0 89 0 - 6.1-22.3 Violated in 4 structures by 0.01 A. Peak 4187 from cnoeabs.peaks (1.45, 2.64, 41.80 ppm; 6.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-5.2 4.8=100 HG2 LYS 48 - HE3 LYS 123 far 0 100 0 - 8.5-16.9 HB3 LEU 66 - HE3 LYS 123 far 0 100 0 - 9.4-13.6 HG LEU 126 - HE3 LYS 123 far 0 96 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 4188 from cnoeabs.peaks (0.34, 2.64, 41.80 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.7 3.8=80, 4177/1.8=71...(19) Violated in 1 structures by 0.01 A. Peak 4189 from cnoeabs.peaks (0.39, 2.64, 41.80 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.2-3.9 3.8=91, 1.8/4188=78...(22) QD2 LEU 132 - HE3 LYS 123 far 0 99 0 - 8.7-13.0 Violated in 3 structures by 0.02 A. Peak 4190 from cnoeabs.peaks (1.12, 2.64, 41.80 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4191 from cnoeabs.peaks (1.22, 2.64, 41.80 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4192 from cnoeabs.peaks (2.35, 2.64, 41.80 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (2.64, 2.64, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE3 LYS 123 OK 100 100 - 100 Peak 4195 from cnoeabs.peaks (8.21, 4.62, 54.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 124 + HA ARG 124 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 125 + HA ARG 124 OK 90 90 100 100 3.1-3.6 3.6=100 H THR 74 - HA ARG 124 far 0 98 0 - 6.7-10.7 H MET 11 - HA ASP 16 far 0 81 0 - 9.1-17.0 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (4.62, 4.62, 54.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 HA ASP 16 + HA ASP 16 OK 80 80 - 100 HA LEU 87 + HA LEU 87 OK 32 32 - 100 Peak 4197 from cnoeabs.peaks (1.80, 4.62, 54.27 ppm; 5.73 A): 2 out of 13 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HA LEU 87 OK 34 45 75 100 6.6-7.4 11564/3.0=70, ~11563=62...(12) HD3 LYS 34 - HA ARG 124 far 15 98 15 - 4.2-25.2 HD2 LYS 34 - HA ARG 124 far 15 98 15 - 4.7-24.8 HB3 LYS 24 - HA ASP 16 far 4 81 5 - 4.0-21.5 HG2 PRO 57 - HA ASP 16 far 3 65 5 - 6.3-17.9 HB3 ARG 55 - HA ASP 16 far 2 47 5 - 4.7-17.0 HB3 LEU 72 - HA LEU 87 far 0 44 0 - 7.5-11.7 HB2 MET 11 - HA ASP 16 far 0 72 0 - 7.8-17.1 HB3 MET 59 - HA ASP 16 far 0 53 0 - 8.5-15.3 HB3 ARG 145 - HA LEU 87 far 0 42 0 - 8.6-27.9 HG LEU 72 - HA LEU 87 far 0 35 0 - 8.7-12.0 HG LEU 39 - HA ARG 124 far 0 60 0 - 9.8-16.4 Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (1.97, 4.62, 54.27 ppm; 4.08 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 61 - HA ASP 16 far 7 67 10 - 4.0-11.8 HB VAL 63 - HA ASP 16 far 3 68 5 - 3.4-13.5 HB ILE 56 - HA ASP 16 far 3 63 5 - 3.5-16.5 HB2 LYS 34 - HA ARG 124 far 0 97 0 - 5.7-23.5 QE MET 11 - HA ASP 16 far 0 45 0 - 6.3-12.4 HB3 GLU 75 - HA ARG 124 far 0 100 0 - 7.1-13.0 HB3 MET 11 - HA ASP 16 far 0 74 0 - 7.1-16.2 QE MET 59 - HA LEU 87 far 0 37 0 - 8.2-12.7 QE MET 113 - HA ARG 124 far 0 87 0 - 8.9-14.5 HB3 GLU 75 - HA LEU 87 far 0 45 0 - 9.7-13.2 QE MET 113 - HA LEU 87 far 0 34 0 - 9.9-14.9 HB2 GLN 111 - HA ASP 16 far 0 55 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 4199 from cnoeabs.peaks (1.66, 4.62, 54.27 ppm; 6.80 A): 3 out of 13 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 HB VAL 71 + HA ARG 124 OK 45 100 60 75 6.7-9.8 ~9900=35, 4253/4202=32...(5) HG2 ARG 89 + HA LEU 87 OK 22 45 100 49 3.4-6.4 7034/11690=47 HD3 LYS 93 - HA LEU 87 far 4 40 10 - 7.0-13.8 HD2 LYS 93 - HA LEU 87 far 4 37 10 - 8.0-14.2 HB2 PRO 57 - HA ASP 16 far 4 73 5 - 7.4-16.5 HB2 ARG 145 - HA LEU 87 far 0 44 0 - 8.3-27.0 HB3 LEU 26 - HA ARG 124 far 0 65 0 - 8.8-19.7 HG LEU 97 - HA LEU 87 far 0 31 0 - 8.8-13.9 HG LEU 26 - HA ASP 16 far 0 49 0 - 9.1-20.5 HB2 LEU 95 - HA LEU 87 far 0 45 0 - 9.2-15.2 HB2 LEU 95 - HA ASP 16 far 0 82 0 - 9.2-24.3 HB3 LEU 26 - HA ASP 16 far 0 47 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 4200 from cnoeabs.peaks (1.58, 4.62, 54.27 ppm; 3.86 A): 1 out of 14 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-4.2 3.8=100 HD3 LYS 85 - HA LEU 87 far 7 45 15 - 3.4-8.1 HD2 LYS 61 - HA ASP 16 far 3 67 5 - 5.2-12.2 HD2 LYS 85 - HA LEU 87 far 2 42 5 - 4.8-8.7 HD3 LYS 61 - HA ASP 16 far 0 67 0 - 6.4-12.9 HB2 LEU 126 - HA ARG 124 far 0 99 0 - 6.9-8.3 HG2 ARG 145 - HA LEU 87 far 0 43 0 - 7.2-29.1 HB2 LEU 79 - HA ARG 124 far 0 85 0 - 7.6-11.3 HB2 LEU 97 - HA LEU 87 far 0 21 0 - 8.1-14.7 HG3 ARG 145 - HA LEU 87 far 0 42 0 - 8.2-28.8 HG3 ARG 109 - HA LEU 87 far 0 45 0 - 8.2-13.2 HB2 LEU 66 - HA ARG 124 far 0 99 0 - 8.3-14.4 HB3 LEU 79 - HA ARG 124 far 0 65 0 - 8.6-12.0 HG2 ARG 109 - HA LEU 87 far 0 38 0 - 9.0-13.1 Violated in 1 structures by 0.02 A. Peak 4201 from cnoeabs.peaks (3.30, 4.62, 54.27 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 1.9-4.0 4241=100, 1.8/4202=89...(16) HB2 TRP 88 - HA LEU 87 poor 16 45 45 79 4.9-6.3 7016/3.6=62, ~11409=18...(8) HB3 TRP 17 - HA ASP 16 poor 12 78 45 35 4.3-6.3 4.0/153=34 HB3 PHE 38 - HA ARG 124 far 0 78 0 - 6.5-16.3 HD3 ARG 109 - HA LEU 87 far 0 45 0 - 7.7-13.5 Violated in 5 structures by 0.02 A. Peak 4202 from cnoeabs.peaks (3.22, 4.62, 54.27 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.8-4.1 4250=100, 1.8/4241=78...(17) HD3 ARG 89 - HA LEU 87 far 4 35 10 - 2.5-8.0 HA VAL 73 - HA LEU 87 far 0 24 0 - 7.2-8.5 HA VAL 73 - HA ARG 124 far 0 65 0 - 9.6-13.9 Violated in 4 structures by 0.05 A. Peak 4203 from cnoeabs.peaks (8.23, 4.62, 54.27 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * H GLY 125 + HA ARG 124 OK 100 100 100 100 3.1-3.6 3.6=100 H ARG 124 + HA ARG 124 OK 90 90 100 100 2.7-2.9 3.0=100 H THR 74 - HA ARG 124 far 0 99 0 - 6.7-10.7 H ALA 105 - HA LEU 87 far 0 25 0 - 7.2-9.1 H MET 11 - HA ASP 16 far 0 59 0 - 9.1-17.0 Violated in 0 structures by 0.00 A. Peak 4204 from cnoeabs.peaks (8.21, 1.80, 31.29 ppm; 5.95 A): 3 out of 7 assignments used, quality = 1.00: * H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.8 3.9=100 H GLY 125 + HB2 ARG 124 OK 90 90 100 100 1.8-3.9 4.6=100 H THR 74 + HB2 ARG 124 OK 89 98 95 96 5.2-9.0 9496/9482=64...(9) H ARG 141 - HB3 ARG 145 far 12 82 15 - 6.3-13.2 H ILE 136 - HB3 ARG 145 far 4 89 5 - 6.1-18.7 H MET 11 - HB3 ARG 145 far 4 88 5 - 5.0-38.7 H GLU 142 - HB3 ARG 145 far 3 66 5 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (4.62, 1.80, 31.29 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HG1 THR 110 - HB3 ARG 145 poor 12 60 20 - 3.0-16.4 HA HIS 10 - HB3 ARG 145 far 4 88 5 - 2.0-40.6 HA GLN 111 - HB3 ARG 145 far 0 60 0 - 7.0-20.3 HA PRO 129 - HB2 ARG 124 far 0 97 0 - 8.0-12.5 HA LEU 87 - HB3 ARG 145 far 0 69 0 - 8.6-27.9 Violated in 0 structures by 0.00 A. Peak 4206 from cnoeabs.peaks (1.80, 1.80, 31.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 145 + HB3 ARG 145 OK 84 84 - 100 Peak 4207 from cnoeabs.peaks (1.97, 1.80, 31.29 ppm; 3.27 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 142 - HB3 ARG 145 far 0 84 0 - 6.0-13.0 HB2 LYS 34 - HB2 ARG 124 far 0 97 0 - 6.1-24.3 QE MET 113 - HB3 ARG 145 far 0 72 0 - 6.1-17.1 HB3 MET 11 - HB3 ARG 145 far 0 82 0 - 6.2-36.0 HB3 GLU 75 - HB2 ARG 124 far 0 100 0 - 6.3-11.9 QE MET 11 - HB3 ARG 145 far 0 50 0 - 6.7-28.5 QE MET 59 - HB3 ARG 145 far 0 78 0 - 6.9-20.5 HB2 GLN 111 - HB3 ARG 145 far 0 62 0 - 7.4-21.6 QE MET 113 - HB2 ARG 124 far 0 87 0 - 7.7-12.8 HG3 PRO 52 - HB3 ARG 145 far 0 53 0 - 9.0-29.7 Violated in 0 structures by 0.00 A. Peak 4208 from cnoeabs.peaks (1.66, 1.80, 31.29 ppm; 2.50 A): 2 out of 14 assignments used, quality = 0.99: * HG2 ARG 124 + HB2 ARG 124 OK 88 100 100 88 2.2-2.8 3.0=60, 7553/7551=16...(16) HB2 ARG 145 + HB3 ARG 145 OK 88 88 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HB3 ARG 145 far 4 86 5 - 3.4-13.7 HG13 ILE 136 - HB3 ARG 145 far 4 85 5 - 3.4-19.1 HB VAL 71 - HB2 ARG 124 far 0 100 0 - 5.2-9.2 HB2 PRO 57 - HB3 ARG 145 far 0 81 0 - 5.7-24.2 HB2 LYS 114 - HB3 ARG 145 far 0 82 0 - 7.2-21.3 HG2 ARG 89 - HB3 ARG 145 far 0 89 0 - 7.5-32.0 HG3 ARG 141 - HB3 ARG 145 far 0 69 0 - 7.7-15.0 HG LEU 26 - HB2 ARG 124 far 0 68 0 - 8.7-19.6 HB3 LEU 26 - HB2 ARG 124 far 0 65 0 - 9.1-19.7 HB2 MET 68 - HB2 ARG 124 far 0 100 0 - 9.2-13.5 HB2 LEU 95 - HB2 ARG 124 far 0 100 0 - 9.3-16.9 HG LEU 97 - HB3 ARG 145 far 0 66 0 - 9.9-29.0 Violated in 0 structures by 0.00 A. Peak 4209 from cnoeabs.peaks (1.58, 1.80, 31.29 ppm; 3.25 A): 3 out of 10 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HB3 ARG 145 OK 86 86 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 84 84 100 100 2.3-3.0 2.9=100 HB2 LEU 126 - HB2 ARG 124 far 15 99 15 - 4.3-7.4 HG3 ARG 109 - HB3 ARG 145 far 13 89 15 - 3.4-17.8 HG2 ARG 109 - HB3 ARG 145 far 4 79 5 - 2.7-17.6 HB2 LEU 79 - HB2 ARG 124 far 0 85 0 - 5.2-9.2 HB3 LEU 79 - HB2 ARG 124 far 0 65 0 - 6.2-10.0 HG2 ARG 144 - HB3 ARG 145 far 0 55 0 - 6.9-7.8 HB2 LEU 66 - HB2 ARG 124 far 0 99 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 4212 from cnoeabs.peaks (8.23, 1.80, 31.29 ppm; 5.95 A): 3 out of 8 assignments used, quality = 1.00: * H GLY 125 + HB2 ARG 124 OK 100 100 100 100 1.8-3.9 4.6=100 H ARG 124 + HB2 ARG 124 OK 90 90 100 100 2.3-3.8 3.9=100 H THR 74 + HB2 ARG 124 OK 90 99 95 96 5.2-9.0 9496/9482=64...(9) H ARG 141 - HB3 ARG 145 far 8 50 15 - 6.3-13.2 H ALA 105 - HB3 ARG 145 far 6 55 10 - 5.9-24.5 H ILE 136 - HB3 ARG 145 far 4 82 5 - 6.1-18.7 H MET 11 - HB3 ARG 145 far 3 66 5 - 5.0-38.7 H THR 102 - HB3 ARG 145 far 0 78 0 - 9.6-25.8 Violated in 0 structures by 0.00 A. Peak 4213 from cnoeabs.peaks (8.21, 1.97, 31.29 ppm; 5.36 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.1-2.9 3.9=100 H GLY 125 + HB3 ARG 124 OK 90 90 100 100 1.8-3.6 4.6=100 H THR 74 + HB3 ARG 124 OK 56 98 60 95 5.8-8.3 9496/9495=68...(9) H ARG 124 - HB2 LYS 34 far 6 58 10 - 6.2-23.1 H GLY 125 - HB2 LYS 34 far 0 47 0 - 8.6-25.3 H THR 74 - HB2 LYS 34 far 0 54 0 - 9.3-22.0 Violated in 0 structures by 0.00 A. Peak 4214 from cnoeabs.peaks (4.62, 1.97, 31.29 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.6-3.0 3.0=100 HA ARG 124 - HB2 LYS 34 far 3 58 5 - 5.7-23.5 HA ASP 32 - HB2 LYS 34 far 2 37 5 - 5.4-8.1 HA PRO 129 - HB3 ARG 124 far 0 97 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 4215 from cnoeabs.peaks (1.80, 1.97, 31.29 ppm; 3.07 A): 3 out of 14 assignments used, quality = 1.00: * HB2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 54 54 100 99 2.2-4.1 3.4=74, 1.8/539=30...(41) HD2 LYS 34 + HB2 LYS 34 OK 53 54 100 99 2.0-4.1 3.4=74, 1.8/539=30...(41) HG LEU 39 - HB2 LYS 34 poor 6 28 20 - 4.4-8.7 HD3 LYS 36 - HB2 LYS 34 far 0 41 0 - 5.1-7.7 HD3 LYS 34 - HB3 ARG 124 far 0 98 0 - 5.2-24.3 HB3 MET 68 - HB2 LYS 34 far 0 38 0 - 5.4-14.2 HB2 ARG 124 - HB2 LYS 34 far 0 58 0 - 6.1-24.3 HD2 LYS 34 - HB3 ARG 124 far 0 98 0 - 6.1-23.8 HB3 LYS 24 - HB2 LYS 34 far 0 57 0 - 7.3-17.1 HG LEU 39 - HB3 ARG 124 far 0 60 0 - 9.2-15.2 HB3 LEU 72 - HB3 ARG 124 far 0 99 0 - 9.3-11.9 HB3 LEU 72 - HB2 LYS 34 far 0 55 0 - 9.3-19.6 HB3 MET 68 - HB3 ARG 124 far 0 78 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4216 from cnoeabs.peaks (1.97, 1.97, 31.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 52 52 - 100 Peak 4217 from cnoeabs.peaks (1.66, 1.97, 31.29 ppm; 3.49 A): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 26 - HB2 LYS 34 poor 15 31 50 - 2.8-16.0 HG LEU 26 - HB2 LYS 34 poor 13 32 40 - 3.3-14.5 HB VAL 71 - HB2 LYS 34 far 0 57 0 - 5.4-17.1 HB VAL 71 - HB3 ARG 124 far 0 100 0 - 6.5-9.3 HG2 ARG 124 - HB2 LYS 34 far 0 58 0 - 6.6-22.3 HB2 MET 68 - HB2 LYS 34 far 0 58 0 - 6.7-15.1 HB2 LEU 95 - HB2 LYS 34 far 0 57 0 - 9.8-19.3 HB3 LEU 26 - HB3 ARG 124 far 0 65 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 4218 from cnoeabs.peaks (1.58, 1.97, 31.29 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 126 + HB3 ARG 124 OK 35 99 35 100 5.0-6.9 3.1/9495=63...(47) HB2 LEU 79 - HB3 ARG 124 far 8 85 10 - 5.3-8.4 HB2 LEU 66 - HB2 LYS 34 far 8 56 15 - 4.9-12.5 HG3 ARG 124 - HB2 LYS 34 far 3 58 5 - 5.4-21.8 HB3 LEU 79 - HB3 ARG 124 far 0 65 0 - 5.6-9.0 HG3 LYS 36 - HB2 LYS 34 far 0 45 0 - 5.7-9.2 HB2 LEU 66 - HB3 ARG 124 far 0 99 0 - 7.3-13.4 Violated in 0 structures by 0.00 A. Peak 4221 from cnoeabs.peaks (8.23, 1.97, 31.29 ppm; 5.39 A): 3 out of 6 assignments used, quality = 1.00: * H GLY 125 + HB3 ARG 124 OK 100 100 100 100 1.8-3.6 4.6=100 H ARG 124 + HB3 ARG 124 OK 90 90 100 100 2.1-2.9 3.9=100 H THR 74 + HB3 ARG 124 OK 61 99 65 95 5.8-8.3 9496/9495=68...(9) H ARG 124 - HB2 LYS 34 far 5 47 10 - 6.2-23.1 H GLY 125 - HB2 LYS 34 far 0 58 0 - 8.6-25.3 H THR 74 - HB2 LYS 34 far 0 55 0 - 9.3-22.0 Violated in 0 structures by 0.00 A. Peak 4222 from cnoeabs.peaks (8.21, 1.66, 26.40 ppm; 5.59 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.5-4.7 4.9=100 H THR 74 + HG2 ARG 124 OK 96 98 100 98 3.8-6.8 9496/11071=70...(12) H GLY 125 + HG2 ARG 124 OK 90 90 100 100 1.6-5.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 4223 from cnoeabs.peaks (4.62, 1.66, 26.40 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 HA PRO 129 - HG2 ARG 124 far 5 97 5 - 6.8-12.5 Violated in 0 structures by 0.00 A. Peak 4224 from cnoeabs.peaks (1.80, 1.66, 26.40 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 LYS 34 - HG2 ARG 124 far 0 98 0 - 4.8-23.5 HD2 LYS 34 - HG2 ARG 124 far 0 98 0 - 6.2-23.3 HB3 LEU 72 - HG2 ARG 124 far 0 99 0 - 7.6-11.6 HB VAL 80 - HG2 ARG 124 far 0 90 0 - 8.6-13.4 HB3 MET 68 - HG2 ARG 124 far 0 78 0 - 8.6-12.4 HG LEU 39 - HG2 ARG 124 far 0 60 0 - 9.0-15.5 HG LEU 72 - HG2 ARG 124 far 0 89 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 4225 from cnoeabs.peaks (1.97, 1.66, 26.40 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 10 100 10 - 4.1-11.9 QE MET 113 - HG2 ARG 124 far 0 87 0 - 6.0-13.1 HB2 LYS 34 - HG2 ARG 124 far 0 97 0 - 6.6-22.3 Violated in 0 structures by 0.00 A. Peak 4226 from cnoeabs.peaks (1.66, 1.66, 26.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HG2 ARG 124 OK 100 100 - 100 Peak 4227 from cnoeabs.peaks (1.58, 1.66, 26.40 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HG2 ARG 124 far 0 99 0 - 4.3-7.0 HB2 LEU 79 - HG2 ARG 124 far 0 85 0 - 5.3-8.9 HB3 LEU 79 - HG2 ARG 124 far 0 65 0 - 5.3-9.8 HB2 LEU 66 - HG2 ARG 124 far 0 99 0 - 5.6-13.4 Violated in 0 structures by 0.00 A. Peak 4228 from cnoeabs.peaks (3.30, 1.66, 26.40 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 78 0 - 6.8-15.6 Violated in 0 structures by 0.00 A. Peak 4229 from cnoeabs.peaks (3.22, 1.66, 26.40 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.7 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 65 0 - 7.2-10.1 HB3 TYR 117 - HG2 ARG 124 far 0 100 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 4230 from cnoeabs.peaks (8.23, 1.66, 26.40 ppm; 5.55 A): 3 out of 3 assignments used, quality = 1.00: * H GLY 125 + HG2 ARG 124 OK 100 100 100 100 1.6-5.6 4.9=100 H THR 74 + HG2 ARG 124 OK 97 99 100 97 3.8-6.8 9496/11071=69...(12) H ARG 124 + HG2 ARG 124 OK 90 90 100 100 3.5-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 4231 from cnoeabs.peaks (8.21, 1.58, 26.40 ppm; 5.86 A): 3 out of 11 assignments used, quality = 1.00: * H ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.7-4.5 4.9=100 H GLY 125 + HG3 ARG 124 OK 90 90 100 100 2.5-5.2 4.9=100 H THR 74 + HG3 ARG 124 OK 71 98 75 97 5.2-8.2 9496/10676=76...(10) H ILE 136 - HG3 ARG 109 poor 15 72 30 67 4.8-8.8 ~10748=45, ~10749=34 H ILE 136 - HG2 ARG 109 poor 14 51 40 71 5.3-8.8 ~10748=45, ~10749=34...(5) H ARG 141 - HG3 ARG 109 far 0 65 0 - 8.0-10.9 H GLU 142 - HG3 ARG 109 far 0 51 0 - 8.4-12.4 H GLU 142 - HG2 ARG 109 far 0 35 0 - 8.4-13.1 H ARG 141 - HG2 ARG 109 far 0 46 0 - 8.4-11.5 H GLU 131 - HG3 ARG 124 far 0 60 0 - 9.1-15.6 H THR 74 - HG2 ARG 109 far 0 48 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 4232 from cnoeabs.peaks (4.62, 1.58, 26.40 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-4.2 3.8=100 HG1 THR 110 + HG3 ARG 109 OK 42 46 100 93 2.5-8.2 4.0/9279=46, 5.0/7310=41...(12) HG1 THR 110 + HG2 ARG 109 OK 29 31 100 91 2.7-7.7 4.0/9279=44, 5.0/7310=37...(13) HA GLN 111 - HG2 ARG 109 poor 14 31 45 - 6.6-10.0 HA GLN 111 - HG3 ARG 109 poor 12 46 45 57 6.6-9.7 5.0/9279=41, ~10662=14 HA PRO 129 - HG3 ARG 124 far 5 97 5 - 5.4-13.3 HA LEU 87 - HG3 ARG 109 far 3 53 5 - 8.2-13.2 HA LEU 87 - HG2 ARG 109 far 0 37 0 - 9.0-13.1 HA ASP 32 - HG3 ARG 124 far 0 76 0 - 9.5-22.0 Violated in 0 structures by 0.00 A. Peak 4233 from cnoeabs.peaks (1.80, 1.58, 26.40 ppm; 3.67 A): 1 out of 18 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 145 - HG3 ARG 109 far 10 67 15 - 3.4-17.8 HD3 LYS 34 - HG3 ARG 124 far 10 98 10 - 3.4-23.3 HD3 LYS 86 - HG3 ARG 109 far 7 73 10 - 3.7-9.5 HB3 ARG 145 - HG2 ARG 109 far 7 48 15 - 2.7-17.6 HD2 LYS 34 - HG3 ARG 124 far 5 98 5 - 4.8-23.0 HD3 LYS 86 - HG2 ARG 109 far 3 52 5 - 5.0-9.8 HG LEU 39 - HG3 ARG 124 far 0 60 0 - 8.1-14.9 HG2 PRO 57 - HG3 ARG 109 far 0 57 0 - 8.3-11.5 HB VAL 80 - HG2 ARG 109 far 0 42 0 - 8.7-12.9 HB VAL 80 - HG3 ARG 124 far 0 90 0 - 8.7-14.5 HG2 PRO 57 - HG2 ARG 109 far 0 39 0 - 8.8-12.4 HB3 MET 68 - HG3 ARG 124 far 0 78 0 - 8.9-12.9 HB3 LEU 72 - HG3 ARG 124 far 0 99 0 - 9.1-12.6 HB VAL 80 - HG3 ARG 109 far 0 60 0 - 9.5-12.6 HG LEU 72 - HG3 ARG 124 far 0 89 0 - 9.6-13.5 HB3 MET 59 - HG2 ARG 109 far 0 31 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 109 far 0 46 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4234 from cnoeabs.peaks (1.97, 1.58, 26.40 ppm; 3.91 A): 1 out of 14 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 113 - HG3 ARG 109 poor 17 57 40 74 2.8-7.9 9338/3.0=37, 9336/1.8=17...(8) QE MET 113 - HG2 ARG 109 poor 14 39 35 - 1.9-7.4 HB3 GLU 75 - HG3 ARG 124 far 5 100 5 - 5.1-12.9 HB2 LYS 34 - HG3 ARG 124 far 0 97 0 - 5.4-21.8 HB2 GLN 111 - HG2 ARG 109 far 0 33 0 - 6.0-10.6 HB2 GLN 111 - HG3 ARG 109 far 0 48 0 - 6.2-9.3 QE MET 59 - HG3 ARG 109 far 0 61 0 - 6.6-10.0 QE MET 59 - HG2 ARG 109 far 0 43 0 - 6.6-11.2 QE MET 113 - HG3 ARG 124 far 0 87 0 - 7.1-14.0 QE MET 11 - HG3 ARG 109 far 0 38 0 - 8.1-21.1 QE MET 11 - HG2 ARG 109 far 0 26 0 - 8.3-21.9 HB2 GLU 142 - HG3 ARG 109 far 0 67 0 - 8.6-12.8 HB2 GLU 142 - HG2 ARG 109 far 0 48 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (1.66, 1.58, 26.40 ppm; 2.50 A): 1 out of 20 assignments used, quality = 1.00: * HG2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HG3 ARG 109 poor 14 68 20 - 2.1-7.7 HG13 ILE 136 - HG2 ARG 109 far 7 48 15 - 3.7-8.5 HB2 ARG 145 - HG2 ARG 109 far 3 50 5 - 3.5-17.0 HB2 ARG 145 - HG3 ARG 109 far 0 71 0 - 4.1-17.1 HG2 ARG 140 - HG2 ARG 109 far 0 49 0 - 4.2-10.2 HG2 ARG 140 - HG3 ARG 109 far 0 69 0 - 4.7-9.3 HB VAL 71 - HG3 ARG 124 far 0 100 0 - 5.8-9.8 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 6.4-11.6 HB2 LEU 95 - HG3 ARG 109 far 0 72 0 - 6.5-15.8 HB3 LEU 26 - HG3 ARG 124 far 0 65 0 - 7.4-19.0 HB2 LYS 114 - HG2 ARG 109 far 0 46 0 - 7.5-12.0 HB2 LEU 95 - HG2 ARG 109 far 0 51 0 - 8.1-17.0 HG LEU 97 - HG3 ARG 109 far 0 51 0 - 8.3-15.0 HG LEU 97 - HG2 ARG 109 far 0 35 0 - 8.5-15.2 HB2 PRO 57 - HG2 ARG 109 far 0 45 0 - 9.0-13.7 HG LEU 26 - HG3 ARG 124 far 0 68 0 - 9.0-18.2 HB2 MET 68 - HG3 ARG 124 far 0 100 0 - 9.1-13.1 HB2 PRO 57 - HG3 ARG 109 far 0 64 0 - 9.2-13.5 HG2 ARG 89 - HG3 ARG 109 far 0 72 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.58, 1.58, 26.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HG3 ARG 124 OK 100 100 - 100 HG3 ARG 109 + HG3 ARG 109 OK 72 72 - 100 HG2 ARG 109 + HG2 ARG 109 OK 44 44 - 100 Peak 4237 from cnoeabs.peaks (3.30, 1.58, 26.40 ppm; 4.19 A): 3 out of 6 assignments used, quality = 1.00: * HD2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 72 72 100 100 2.2-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 51 51 100 100 2.3-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 11 73 15 - 4.1-9.5 HB2 TRP 88 - HG2 ARG 109 far 3 52 5 - 5.2-9.1 HB3 PHE 38 - HG3 ARG 124 far 0 78 0 - 5.7-14.9 Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (3.22, 1.58, 26.40 ppm; 3.47 A): 1 out of 14 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 far 8 50 15 - 4.5-11.3 HD2 ARG 140 - HG3 ARG 109 far 7 71 10 - 3.9-10.0 HD3 ARG 140 - HG3 ARG 109 far 4 73 5 - 4.4-11.3 HD3 ARG 140 - HG2 ARG 109 far 3 52 5 - 4.0-12.6 HD3 ARG 144 - HG3 ARG 109 far 0 38 0 - 5.6-19.1 HD3 ARG 144 - HG2 ARG 109 far 0 26 0 - 6.0-20.1 HB3 TYR 117 - HG2 ARG 109 far 0 52 0 - 8.4-12.7 HB3 TYR 117 - HG3 ARG 109 far 0 73 0 - 8.5-12.9 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 8.5-12.1 HA VAL 73 - HG3 ARG 124 far 0 65 0 - 8.7-11.7 HA VAL 73 - HG2 ARG 109 far 0 27 0 - 8.7-12.5 HD3 ARG 89 - HG3 ARG 109 far 0 58 0 - 9.0-16.2 HD3 ARG 89 - HG2 ARG 109 far 0 41 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.23, 1.58, 26.40 ppm; 5.86 A): 3 out of 10 assignments used, quality = 1.00: * H GLY 125 + HG3 ARG 124 OK 100 100 100 100 2.5-5.2 4.9=100 H ARG 124 + HG3 ARG 124 OK 90 90 100 100 2.7-4.5 4.9=100 H THR 74 + HG3 ARG 124 OK 72 99 75 97 5.2-8.2 9496/10676=75...(10) H ILE 136 - HG3 ARG 109 poor 20 65 30 - 4.8-8.8 H ILE 136 - HG2 ARG 109 poor 18 46 40 - 5.3-8.8 H ALA 105 - HG3 ARG 109 poor 8 42 20 - 6.0-9.4 H ALA 105 - HG2 ARG 109 poor 6 29 20 - 6.1-9.6 H ARG 141 - HG3 ARG 109 far 0 38 0 - 8.0-10.9 H ARG 141 - HG2 ARG 109 far 0 26 0 - 8.4-11.5 H THR 74 - HG2 ARG 109 far 0 50 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (4.62, 3.30, 41.21 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.9-4.0 4201=82, 4202/1.8=81...(15) HA PRO 129 - HD2 ARG 124 far 0 97 0 - 6.5-14.8 HA ASP 32 - HD2 ARG 124 far 0 76 0 - 8.6-23.0 Violated in 11 structures by 0.13 A. Peak 4242 from cnoeabs.peaks (1.80, 3.30, 41.21 ppm; 4.75 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-4.1 3.8=100 HD3 LYS 34 - HD2 ARG 124 poor 20 98 20 - 2.8-24.7 HD2 LYS 34 - HD2 ARG 124 far 10 98 10 - 4.0-24.6 HB3 LEU 72 - HD2 ARG 124 far 0 99 0 - 6.8-14.1 HG LEU 72 - HD2 ARG 124 far 0 89 0 - 7.3-14.8 HB3 MET 68 - HD2 ARG 124 far 0 78 0 - 7.5-13.9 HG LEU 39 - HD2 ARG 124 far 0 60 0 - 8.9-16.5 HB3 LYS 24 - HD2 ARG 124 far 0 100 0 - 9.5-21.5 Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (1.97, 3.30, 41.21 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 3.2-4.2 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 15 100 15 - 3.9-13.6 HB2 LYS 34 - HD2 ARG 124 far 10 97 10 - 5.4-23.5 QE MET 113 - HD2 ARG 124 far 0 87 0 - 7.7-14.7 Violated in 0 structures by 0.00 A. Peak 4244 from cnoeabs.peaks (1.66, 3.30, 41.21 ppm; 3.79 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 71 + HD2 ARG 124 OK 25 100 45 56 3.6-10.5 4253/1.8=18, ~2094=10...(11) HB3 LEU 26 - HD2 ARG 124 far 0 65 0 - 7.0-19.3 HB2 MET 68 - HD2 ARG 124 far 0 100 0 - 7.6-14.0 HB2 LEU 95 - HD2 ARG 124 far 0 100 0 - 8.7-16.4 HG LEU 26 - HD2 ARG 124 far 0 68 0 - 9.1-19.6 Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (1.58, 3.30, 41.21 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 124 far 0 85 0 - 6.2-11.3 HB2 LEU 66 - HD2 ARG 124 far 0 99 0 - 6.3-14.6 HB2 LEU 126 - HD2 ARG 124 far 0 99 0 - 6.6-8.4 HB3 LEU 79 - HD2 ARG 124 far 0 65 0 - 7.5-12.2 Violated in 0 structures by 0.00 A. Peak 4246 from cnoeabs.peaks (3.30, 3.30, 41.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD2 ARG 124 OK 100 100 - 100 Peak 4247 from cnoeabs.peaks (3.22, 3.30, 41.21 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 73 - HD2 ARG 124 far 0 65 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (8.21, 3.22, 41.21 ppm; 4.65 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-5.5 3.0/4202=87, 7554/3.0=80...(17) H GLY 125 + HD3 ARG 124 OK 89 90 100 99 2.2-5.8 3.6/4202=78, 7562/3.8=51...(12) H THR 74 + HD3 ARG 124 OK 50 98 60 85 4.0-8.1 9496/9480=47...(10) Violated in 2 structures by 0.00 A. Peak 4250 from cnoeabs.peaks (4.62, 3.22, 41.21 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.8-4.1 4202=100, 4241/1.8=72...(17) HA PRO 129 - HD3 ARG 124 far 0 97 0 - 7.9-14.0 HA ASP 32 - HD3 ARG 124 far 0 76 0 - 8.9-24.4 Violated in 10 structures by 0.11 A. Peak 4251 from cnoeabs.peaks (1.80, 3.22, 41.21 ppm; 4.53 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-3.8 3.8=100 HD3 LYS 34 - HD3 ARG 124 far 10 98 10 - 3.6-26.0 HD2 LYS 34 - HD3 ARG 124 far 5 98 5 - 4.3-25.7 HB3 MET 68 - HD3 ARG 124 far 0 78 0 - 7.2-14.1 HB3 LEU 72 - HD3 ARG 124 far 0 99 0 - 7.3-13.0 HG LEU 72 - HD3 ARG 124 far 0 89 0 - 8.0-13.7 HG LEU 39 - HD3 ARG 124 far 0 60 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 4252 from cnoeabs.peaks (1.97, 3.22, 41.21 ppm; 5.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-4.1 3.8=100 HB3 GLU 75 - HD3 ARG 124 poor 20 100 20 - 5.3-12.3 HB2 LYS 34 - HD3 ARG 124 far 14 97 15 - 6.0-24.6 QE MET 113 - HD3 ARG 124 far 0 87 0 - 7.3-14.5 Violated in 0 structures by 0.00 A. Peak 4253 from cnoeabs.peaks (1.66, 3.22, 41.21 ppm; 4.51 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-2.7 3.0=100 HB VAL 71 + HD3 ARG 124 OK 48 100 70 69 4.0-9.4 4244/1.8=19, ~2094=15...(11) HB2 MET 68 - HD3 ARG 124 far 0 100 0 - 7.1-13.9 HB3 LEU 26 - HD3 ARG 124 far 0 65 0 - 8.4-20.4 HG LEU 26 - HD3 ARG 124 far 0 68 0 - 8.4-20.5 HB2 LEU 95 - HD3 ARG 124 far 0 100 0 - 8.5-16.1 Violated in 0 structures by 0.00 A. Peak 4254 from cnoeabs.peaks (1.58, 3.22, 41.21 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 5 99 5 - 5.0-7.9 HB2 LEU 79 - HD3 ARG 124 far 0 85 0 - 5.3-10.0 HB2 LEU 66 - HD3 ARG 124 far 0 99 0 - 6.6-15.3 HB3 LEU 79 - HD3 ARG 124 far 0 65 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 4255 from cnoeabs.peaks (3.30, 3.22, 41.21 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HD3 ARG 124 far 0 78 0 - 7.7-17.8 Violated in 0 structures by 0.00 A. Peak 4256 from cnoeabs.peaks (3.22, 3.22, 41.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 124 + HD3 ARG 124 OK 100 100 - 100 Peak 4258 from cnoeabs.peaks (8.23, 3.77, 47.69 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 H ARG 124 + HA2 GLY 125 OK 22 90 45 55 4.4-5.2 9487=25, 4262/1.8=17...(4) H THR 74 - HA2 GLY 125 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (3.77, 3.77, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 Peak 4260 from cnoeabs.peaks (4.15, 3.77, 47.69 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + HA2 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 126 - HA2 GLY 125 poor 10 100 30 34 4.4-5.1 ~7569=13, ~7571=8...(6) HA GLU 120 - HA2 GLY 125 far 0 98 0 - 4.7-7.5 HG1 THR 74 - HA2 GLY 125 far 0 90 0 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (7.46, 3.77, 47.69 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA2 GLY 125 OK 100 100 100 100 2.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (8.23, 4.15, 47.69 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 H ARG 124 + HA3 GLY 125 OK 34 90 65 57 4.6-5.5 9487/1.8=29, 7571/3.6=17...(11) H THR 74 - HA3 GLY 125 far 0 99 0 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (3.77, 4.15, 47.69 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA3 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (4.15, 4.15, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 Peak 4265 from cnoeabs.peaks (7.46, 4.15, 47.69 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + HA3 GLY 125 OK 100 100 100 100 2.4-3.6 3.6=100 H TYR 70 - HA3 GLY 125 far 0 60 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 4266 from cnoeabs.peaks (7.46, 4.15, 56.34 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + HA LEU 126 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4267 from cnoeabs.peaks (4.15, 4.15, 56.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 Peak 4268 from cnoeabs.peaks (1.57, 4.15, 56.34 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 124 + HA LEU 126 OK 33 99 35 96 4.3-8.1 10676/4271=44...(17) HB2 LEU 79 - HA LEU 126 far 3 65 5 - 4.8-9.4 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (1.84, 4.15, 56.34 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 80 - HA LEU 126 far 0 76 0 - 7.2-11.0 HB3 LYS 76 - HA LEU 126 far 0 89 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (1.46, 4.15, 56.34 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 3.1-4.3 4.3=94, 2.1/4271=78...(20) HB2 LYS 76 - HA LEU 126 far 0 100 0 - 9.0-12.6 HB3 LYS 123 - HA LEU 126 far 0 96 0 - 9.8-11.6 Violated in 1 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (0.64, 4.15, 56.34 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 3.3-4.1 4.0=100 QD2 LEU 79 - HA LEU 126 far 0 87 0 - 6.1-9.5 Violated in 5 structures by 0.01 A. Peak 4272 from cnoeabs.peaks (0.79, 4.15, 56.34 ppm; 3.21 A): 2 out of 5 assignments used, quality = 0.99: * QD2 LEU 126 + HA LEU 126 OK 99 100 100 99 1.9-3.2 3.9=57, 2.1/4271=48...(21) QG2 THR 74 + HA LEU 126 OK 45 99 55 83 1.8-6.6 4309/3.0=23...(14) QD1 LEU 79 - HA LEU 126 far 0 98 0 - 6.9-10.1 QG1 VAL 80 - HA LEU 126 far 0 99 0 - 8.0-11.0 QD2 LEU 72 - HA LEU 126 far 0 60 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 4273 from cnoeabs.peaks (8.97, 4.15, 56.34 ppm; 5.86 A): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + HA LEU 126 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4274 from cnoeabs.peaks (7.46, 1.57, 41.41 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.8-3.7 4.0=100 H LEU 126 - HB3 LEU 79 poor 19 48 65 60 5.0-8.4 7577/4278=18...(8) H TYR 70 - HB3 LEU 79 far 0 23 0 - 6.3-10.7 H TYR 70 - HB2 LEU 126 far 0 60 0 - 7.9-12.8 HD1 TRP 88 - HB3 LEU 79 far 0 31 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (4.15, 1.57, 41.41 ppm; 4.12 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HG1 THR 74 + HB2 LEU 126 OK 28 81 35 100 3.9-7.3 ~9492=30, ~9492=29...(35) HA3 GLY 125 - HB2 LEU 126 far 15 100 15 - 5.5-6.4 HA GLU 120 - HB3 LEU 79 poor 8 41 20 - 4.8-8.5 HG1 THR 74 - HB3 LEU 79 poor 7 33 20 - 3.8-10.0 HA GLU 120 - HB2 LEU 126 far 5 93 5 - 5.5-8.3 HA LEU 126 - HB3 LEU 79 far 2 48 5 - 5.5-9.3 HA LYS 76 - HB2 LEU 126 far 0 100 0 - 7.6-11.6 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 7.7-11.3 HA GLU 131 - HB3 LEU 79 far 0 46 0 - 7.9-11.2 HA TRP 88 - HB3 LEU 79 far 0 33 0 - 8.3-11.8 HA LYS 76 - HB3 LEU 79 far 0 48 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 4276 from cnoeabs.peaks (1.57, 1.57, 41.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 79 + HB3 LEU 79 OK 35 35 - 100 Peak 4277 from cnoeabs.peaks (1.84, 1.57, 41.41 ppm; 3.86 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 126 + HB3 LEU 79 OK 26 48 55 99 4.1-7.7 4284=21, ~2368=18...(58) HB VAL 80 + HB3 LEU 79 OK 22 30 80 93 4.2-6.6 ~8760=17, ~8760=14...(30) HB VAL 80 - HB2 LEU 126 far 4 76 5 - 5.2-10.0 HG LEU 69 - HB3 LEU 79 far 0 35 0 - 6.0-11.5 HB3 LYS 76 - HB2 LEU 126 far 0 89 0 - 7.3-12.3 HB3 LYS 76 - HB3 LEU 79 far 0 37 0 - 8.0-11.5 HG LEU 69 - HB2 LEU 126 far 0 85 0 - 9.8-13.9 HB3 LYS 85 - HB3 LEU 79 far 0 33 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (1.46, 1.57, 41.41 ppm; 4.09 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 126 + HB3 LEU 79 OK 33 48 70 99 3.2-7.2 4295/3.1=24, 4292=22...(56) QB ALA 134 - HB3 LEU 79 far 0 38 0 - 8.0-10.4 HB2 LYS 76 - HB2 LEU 126 far 0 100 0 - 8.4-11.6 HB3 LYS 123 - HB2 LEU 126 far 0 96 0 - 9.0-11.7 HB2 LYS 76 - HB3 LEU 79 far 0 47 0 - 9.3-10.8 HB3 LEU 66 - HB3 LEU 79 far 0 42 0 - 9.3-14.6 HB3 LYS 123 - HB3 LEU 79 far 0 42 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 4279 from cnoeabs.peaks (0.64, 1.57, 41.41 ppm; 3.73 A): 4 out of 5 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.1-3.1 3.1=100 QD1 LEU 126 + HB3 LEU 79 OK 40 48 85 99 1.6-6.2 10350/3.6=38...(50) QD2 LEU 79 + HB3 LEU 79 OK 36 36 100 100 1.9-3.2 3.1=100 QD2 LEU 79 + HB2 LEU 126 OK 31 87 40 91 4.0-8.6 4295/3.0=20, 2392=15...(37) QD2 LEU 64 - HB3 LEU 79 far 0 46 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (0.79, 1.57, 41.41 ppm; 3.77 A): 5 out of 15 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.5-3.2 3.1=100 QG2 THR 74 + HB2 LEU 126 OK 99 99 100 100 2.7-5.1 4309/1.8=40, 4311/3.1=35...(40) QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 2.2-3.2 3.1=100 QD2 LEU 126 + HB3 LEU 79 OK 24 48 50 98 4.1-8.0 ~2370=18, 2.1/4300=18...(53) QG1 VAL 80 + HB3 LEU 79 OK 22 46 50 94 4.9-6.6 2419/4.1=38, 8760/3.0=29...(31) QG2 THR 74 - HB3 LEU 79 poor 17 46 50 73 2.6-7.0 6851/3.6=17, 2361/3.0=15...(18) QD1 LEU 79 - HB2 LEU 126 far 10 98 10 - 4.5-8.8 QD1 LEU 95 - HB3 LEU 79 far 0 26 0 - 6.2-13.6 QG1 VAL 80 - HB2 LEU 126 far 0 99 0 - 6.3-10.3 QD2 LEU 95 - HB3 LEU 79 far 0 41 0 - 6.7-13.3 QD2 LEU 72 - HB3 LEU 79 far 0 23 0 - 7.5-11.8 QD2 LEU 72 - HB2 LEU 126 far 0 60 0 - 9.0-11.8 QD1 LEU 95 - HB2 LEU 126 far 0 68 0 - 9.2-15.3 QD2 LEU 95 - HB2 LEU 126 far 0 95 0 - 9.6-14.9 HG LEU 42 - HB3 LEU 79 far 0 28 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4282 from cnoeabs.peaks (7.46, 1.84, 41.41 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.6-3.8 4.0=100 H TYR 70 - HB3 LEU 126 far 0 60 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (4.15, 1.84, 41.41 ppm; 4.25 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HG1 THR 74 + HB3 LEU 126 OK 64 81 80 100 3.2-7.5 3.0/4309=36, ~9492=32...(44) HA3 GLY 125 + HB3 LEU 126 OK 33 100 35 95 5.4-6.4 3.6/7576=59...(14) HA GLU 120 - HB3 LEU 126 far 0 93 0 - 5.9-8.2 HA LYS 76 - HB3 LEU 126 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.57, 1.84, 41.41 ppm; 3.89 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 79 + HB3 LEU 126 OK 46 85 55 99 4.1-7.7 ~2368=19, ~2368=18...(57) HB2 LEU 79 + HB3 LEU 126 OK 39 65 60 98 3.3-7.4 1.8/4277=15, 2368/1.8=14...(53) HG3 ARG 124 + HB3 LEU 126 OK 30 99 30 100 4.1-7.6 10676/3.1=53, ~10257=36...(52) HD2 LYS 85 - HB3 LEU 126 far 0 100 0 - 8.8-12.4 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 4285 from cnoeabs.peaks (1.84, 1.84, 41.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 Peak 4286 from cnoeabs.peaks (1.46, 1.84, 41.41 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 100 0 - 7.8-10.5 HB3 LYS 123 - HB3 LEU 126 far 0 96 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4287 from cnoeabs.peaks (0.64, 1.84, 41.41 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.1-2.9 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 4 87 5 - 4.6-8.1 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (0.79, 1.84, 41.41 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 THR 74 + HB3 LEU 126 OK 99 99 100 100 1.6-5.4 4309=45, 4311/3.1=37...(39) QD1 LEU 79 - HB3 LEU 126 far 0 98 0 - 5.6-8.7 QG1 VAL 80 - HB3 LEU 126 far 0 99 0 - 7.6-10.1 QD2 LEU 72 - HB3 LEU 126 far 0 60 0 - 8.2-12.0 QD1 LEU 95 - HB3 LEU 126 far 0 68 0 - 8.9-15.4 QD2 LEU 95 - HB3 LEU 126 far 0 95 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (7.46, 1.46, 27.00 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + HG LEU 126 OK 100 100 100 100 1.9-3.7 7577=100, 7578/2.1=77...(23) H TYR 70 - HG LEU 126 far 0 60 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 4291 from cnoeabs.peaks (4.15, 1.46, 27.00 ppm; 4.27 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 3.1-4.3 4.3=100 HA3 GLY 125 + HG LEU 126 OK 82 100 85 97 4.3-6.7 3.6/7577=65, 3.0/9489=41...(14) HA GLU 120 + HG LEU 126 OK 52 93 75 74 3.3-6.5 4299/2.1=28, 4013=23...(11) HG1 THR 74 + HG LEU 126 OK 36 81 45 100 3.8-7.0 ~9492=44, ~9492=42...(38) HA LYS 76 - HG LEU 126 far 0 100 0 - 9.3-12.2 HA GLU 131 - HG LEU 126 far 0 99 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 4292 from cnoeabs.peaks (1.57, 1.46, 27.00 ppm; 3.64 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 79 + HG LEU 126 OK 54 85 65 98 3.2-7.2 4278=22, 3.1/4295=19...(54) HB2 LEU 79 + HG LEU 126 OK 48 65 75 97 2.2-6.8 3.1/4295=19, 1.8/4278=17...(52) HG3 ARG 124 + HG LEU 126 OK 44 99 45 100 3.5-6.7 10676/2.1=58...(49) HB2 LEU 66 - HG LEU 126 far 0 100 0 - 9.3-15.3 HD2 LYS 85 - HG LEU 126 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 4293 from cnoeabs.peaks (1.84, 1.46, 27.00 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 80 - HG LEU 126 far 0 76 0 - 5.6-10.5 HB3 LYS 76 - HG LEU 126 far 0 89 0 - 8.5-12.9 HG LEU 69 - HG LEU 126 far 0 85 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 4294 from cnoeabs.peaks (1.46, 1.46, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 Peak 4295 from cnoeabs.peaks (0.64, 1.46, 27.00 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 79 + HG LEU 126 OK 48 87 60 93 3.3-7.3 ~2386=14, ~2386=13...(44) Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (0.79, 1.46, 27.00 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HG LEU 126 OK 99 99 100 100 1.8-4.2 4311/2.1=41, 4310=36...(39) QD1 LEU 79 - HG LEU 126 far 5 98 5 - 4.9-7.8 QG1 VAL 80 - HG LEU 126 far 0 99 0 - 6.4-10.5 QD2 LEU 72 - HG LEU 126 far 0 60 0 - 8.2-12.0 QD1 LEU 95 - HG LEU 126 far 0 68 0 - 8.9-14.5 QD2 LEU 95 - HG LEU 126 far 0 95 0 - 9.1-13.6 HG LEU 42 - HG LEU 126 far 0 71 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 4298 from cnoeabs.peaks (7.46, 0.64, 24.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-4.3 7578=100, 7577/2.1=81...(25) H TYR 70 - QD1 LEU 126 poor 10 60 35 46 5.0-8.8 ~8761=15, ~8761=14...(9) HD1 TRP 88 - QD1 LEU 126 far 0 78 0 - 9.7-13.2 Violated in 1 structures by 0.01 A. Peak 4299 from cnoeabs.peaks (4.15, 0.64, 24.26 ppm; 3.48 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 3.3-4.1 4271=71, 4270/2.1=56...(24) HG1 THR 74 + QD1 LEU 126 OK 80 81 100 99 1.8-4.6 2.8/9492=52, 4.1/9493=38...(39) HA GLU 120 + QD1 LEU 126 OK 54 93 85 68 3.5-5.6 3.8/9494=21, 3.8/9494=19...(13) HA3 GLY 125 - QD1 LEU 126 far 5 100 5 - 3.7-6.1 HA LYS 76 - QD1 LEU 126 far 0 100 0 - 5.8-8.6 HA TRP 88 - QD1 LEU 126 far 0 81 0 - 8.3-10.7 HA GLU 131 - QD1 LEU 126 far 0 99 0 - 8.9-12.9 HA PHE 38 - QD1 LEU 126 far 0 83 0 - 9.6-15.1 Violated in 4 structures by 0.02 A. Peak 4300 from cnoeabs.peaks (1.57, 0.64, 24.26 ppm; 3.26 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-3.1 3.1=100 HG3 ARG 124 + QD1 LEU 126 OK 89 99 90 100 2.5-5.0 1.8/10257=56, 10676=53...(40) HB3 LEU 79 + QD1 LEU 126 OK 65 85 80 95 1.6-6.2 3.6/10350=28...(42) HB2 LEU 79 + QD1 LEU 126 OK 53 65 85 95 1.6-5.6 3.6/10350=28...(44) HB2 LEU 66 - QD1 LEU 126 far 0 100 0 - 7.0-12.3 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 7.6-10.9 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 7.7-11.3 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 8.9-14.6 HG3 ARG 109 - QD1 LEU 126 far 0 97 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 4301 from cnoeabs.peaks (1.84, 0.64, 24.26 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.9 3.1=100 HB VAL 80 - QD1 LEU 126 far 0 76 0 - 5.2-8.8 HG LEU 69 - QD1 LEU 126 far 0 85 0 - 5.8-10.7 HB3 LYS 76 - QD1 LEU 126 far 0 89 0 - 6.1-8.8 HB3 MET 68 - QD1 LEU 126 far 0 89 0 - 7.1-11.2 HB3 LYS 85 - QD1 LEU 126 far 0 81 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 4302 from cnoeabs.peaks (1.46, 0.64, 24.26 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 6.6-8.6 HB2 LYS 76 - QD1 LEU 126 far 0 100 0 - 7.0-8.5 HB3 LEU 66 - QD1 LEU 126 far 0 96 0 - 7.8-13.1 QB ALA 134 - QD1 LEU 126 far 0 90 0 - 8.6-12.4 HD3 LYS 114 - QD1 LEU 126 far 0 60 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 4303 from cnoeabs.peaks (0.64, 0.64, 24.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 4304 from cnoeabs.peaks (0.79, 0.64, 24.26 ppm; 2.53 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 97 99 100 98 1.6-3.3 4311=46, 2.1/9492=30...(40) QD1 LEU 79 + QD1 LEU 126 OK 42 98 60 72 3.4-6.5 2402=15, 4.2/10350=13...(24) QD2 LEU 72 - QD1 LEU 126 far 0 60 0 - 5.6-8.5 QG1 VAL 80 - QD1 LEU 126 far 0 99 0 - 5.9-8.9 QD1 LEU 95 - QD1 LEU 126 far 0 68 0 - 6.0-11.3 QD2 LEU 95 - QD1 LEU 126 far 0 95 0 - 6.0-10.4 HG LEU 42 - QD1 LEU 126 far 0 71 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (7.46, 0.79, 22.01 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * H LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.3-3.7 7577/2.1=81, 7578/2.1=77...(23) H LEU 126 + QG2 THR 74 OK 89 92 100 97 2.9-5.6 7579=47, 7578/4311=33...(17) H TYR 70 - QG2 THR 74 poor 15 50 50 62 5.0-8.5 2.9/8761=42...(10) H TYR 70 - QD1 LEU 79 far 4 27 15 - 4.8-8.0 H TYR 70 - QD2 LEU 126 far 0 60 0 - 5.7-9.9 HD1 TRP 88 - QD1 LEU 79 far 0 37 0 - 6.0-8.3 H LEU 126 - QD1 LEU 79 far 0 56 0 - 6.2-8.9 H LEU 126 - QG1 VAL 80 far 0 93 0 - 8.4-10.4 HD1 TRP 88 - QG1 VAL 80 far 0 67 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (4.15, 0.79, 22.01 ppm; 2.66 A): 7 out of 30 assignments used, quality = 1.00: * HA LEU 126 + QD2 LEU 126 OK 94 100 100 94 1.9-3.2 4272=50, 4271/2.1=30...(19) HG1 THR 74 + QG2 THR 74 OK 59 69 100 85 2.2-3.0 3.0=67, 8610/4.0=19...(14) HA GLU 131 + QG1 VAL 80 OK 50 91 60 93 3.6-4.6 3.0/8759=26, 3.0/9557=18...(24) HA3 GLY 125 + QD2 LEU 126 OK 45 100 90 51 2.7-5.1 3.6/7579=12, 10337/5.0=9...(11) HG1 THR 74 + QD2 LEU 126 OK 43 81 60 89 2.3-6.1 2.8/2194=18, ~9492=14...(34) HA LEU 126 + QG2 THR 74 OK 31 92 50 68 1.8-6.6 4272=22, 3.0/4309=16...(11) HA GLU 120 + QD2 LEU 126 OK 26 93 65 43 2.9-5.8 4299/2.1=12, 3.8/9989=6...(12) HA GLU 120 - QG2 THR 74 far 12 82 15 - 2.5-7.6 HA3 GLY 125 - QG2 THR 74 far 5 91 5 - 3.6-7.4 HG1 THR 74 - QD1 LEU 79 far 2 38 5 - 3.8-8.8 HA TRP 88 - QD1 LEU 79 far 0 38 0 - 5.7-8.7 HA GLU 120 - QD1 LEU 79 far 0 47 0 - 5.8-8.3 HA GLU 131 - QD1 LEU 79 far 0 54 0 - 6.5-10.4 HA LYS 76 - QG2 THR 74 far 0 92 0 - 6.6-7.8 HA LYS 76 - QD2 LEU 126 far 0 100 0 - 6.7-9.7 HA LEU 126 - QD1 LEU 79 far 0 56 0 - 6.9-10.1 HA GLU 131 - QD2 LEU 126 far 0 99 0 - 8.0-12.7 HA LEU 126 - QG1 VAL 80 far 0 93 0 - 8.0-11.0 HA TRP 88 - QG2 THR 74 far 0 69 0 - 8.2-10.6 HG1 THR 74 - QG1 VAL 80 far 0 69 0 - 8.3-11.6 HA GLU 131 - QG2 THR 74 far 0 91 0 - 8.6-13.1 HA LYS 76 - QD1 LEU 79 far 0 55 0 - 8.8-10.2 HA PHE 38 - QD2 LEU 126 far 0 83 0 - 8.8-16.2 HA3 GLY 125 - QD1 LEU 79 far 0 54 0 - 9.1-11.7 HA PHE 38 - QG2 THR 74 far 0 71 0 - 9.1-15.1 HA GLU 120 - QG1 VAL 80 far 0 82 0 - 9.3-12.1 HA ARG 145 - QD1 LEU 79 far 0 34 0 - 9.3-18.3 HA ARG 145 - QG1 VAL 80 far 0 63 0 - 9.6-18.6 HA TRP 88 - QG1 VAL 80 far 0 69 0 - 9.8-10.9 HA LEU 64 - QD1 LEU 79 far 0 37 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.57, 0.79, 22.01 ppm; 3.11 A): 7 out of 37 assignments used, quality = 1.00: * HB2 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.5-3.2 3.1=97, 3.0/4272=36...(21) HG3 ARG 124 + QD2 LEU 126 OK 99 99 100 100 1.7-3.9 10676/2.1=41, 11073=35...(38) HB2 LEU 126 + QG2 THR 74 OK 86 92 95 98 2.7-5.1 1.8/4309=30, 3.1/4311=26...(38) HG3 ARG 124 + QG2 THR 74 OK 57 89 75 85 2.1-7.2 1.8/11070=24, 11073=23...(18) HB3 LEU 79 + QD1 LEU 79 OK 41 41 100 99 2.2-3.2 3.1=98, 3.0/2361=22...(12) HB2 LEU 79 + QD2 LEU 126 OK 30 65 50 92 3.7-7.6 4300/2.1=11, 4292/2.1=10...(44) HB2 LEU 79 + QD1 LEU 79 OK 29 30 100 99 2.2-3.2 3.1=98, 3.0/2361=22...(7) HB3 LEU 79 - QD2 LEU 126 poor 19 85 25 92 4.1-8.0 4300/2.1=14, 1.8/2371=12...(41) HB2 LEU 79 - QG2 THR 74 poor 15 55 60 46 2.0-6.3 3.6/6851=11, 3.0/2361=10...(14) HB3 LEU 79 - QG2 THR 74 poor 14 73 35 54 2.6-7.0 3.6/6851=11, 3.0/2361=10...(16) HG2 ARG 109 - QD1 LEU 79 far 5 54 10 - 3.1-7.6 HB2 LEU 126 - QD1 LEU 79 far 3 56 5 - 4.5-8.8 HG3 ARG 109 - QD1 LEU 79 far 3 51 5 - 4.1-7.2 HB3 LEU 79 - QG1 VAL 80 far 0 74 0 - 4.9-6.6 HB2 LEU 79 - QG1 VAL 80 far 0 55 0 - 5.5-6.6 HG2 ARG 109 - QG1 VAL 80 far 0 91 0 - 6.0-10.0 HD2 LYS 85 - QG1 VAL 80 far 0 92 0 - 6.0-9.3 HB2 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.3-10.3 HB2 LEU 66 - QG2 THR 74 far 0 92 0 - 6.4-12.7 HG3 ARG 145 - QG1 VAL 80 far 0 92 0 - 6.7-19.3 HG3 ARG 124 - QD1 LEU 79 far 0 53 0 - 6.7-10.7 HG3 ARG 109 - QG1 VAL 80 far 0 88 0 - 6.8-9.7 HD2 LYS 85 - QD1 LEU 79 far 0 55 0 - 7.0-9.5 HD3 LYS 85 - QG1 VAL 80 far 0 91 0 - 7.1-9.9 HD3 LYS 85 - QD1 LEU 79 far 0 54 0 - 7.3-9.7 HB2 LEU 66 - QD1 LEU 79 far 0 55 0 - 7.4-10.1 HG3 ARG 145 - QD1 LEU 79 far 0 55 0 - 7.6-20.3 HD2 LYS 85 - QG2 THR 74 far 0 92 0 - 7.8-10.6 HG2 ARG 145 - QG1 VAL 80 far 0 93 0 - 7.9-19.6 HB2 LEU 66 - QD2 LEU 126 far 0 100 0 - 7.9-13.1 HD3 LYS 85 - QG2 THR 74 far 0 91 0 - 8.0-11.3 HG2 ARG 145 - QD1 LEU 79 far 0 56 0 - 8.0-20.2 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 8.1-12.8 HG3 ARG 124 - QG1 VAL 80 far 0 89 0 - 8.5-13.8 HG2 ARG 109 - QG2 THR 74 far 0 91 0 - 9.2-14.8 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 9.5-12.9 HG3 ARG 109 - QG2 THR 74 far 0 87 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (1.84, 0.79, 22.01 ppm; 3.45 A): 3 out of 21 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 126 + QG2 THR 74 OK 87 92 95 99 1.6-5.4 4288=36, 3.1/4311=31...(38) HB VAL 80 + QG1 VAL 80 OK 65 65 100 100 2.1-2.1 2.1=100 HB VAL 80 - QD1 LEU 79 poor 18 35 50 - 3.3-6.6 HG LEU 69 - QD1 LEU 79 poor 8 41 20 - 3.6-8.4 HB VAL 80 - QD2 LEU 126 far 0 76 0 - 5.3-10.4 HB3 LEU 126 - QD1 LEU 79 far 0 56 0 - 5.6-8.7 HB VAL 80 - QG2 THR 74 far 0 65 0 - 5.8-8.8 HG LEU 69 - QG2 THR 74 far 0 73 0 - 6.0-10.6 HB3 LYS 76 - QD2 LEU 126 far 0 89 0 - 6.0-10.6 HB3 LYS 76 - QG2 THR 74 far 0 77 0 - 6.1-8.1 HB3 LYS 76 - QD1 LEU 79 far 0 44 0 - 6.5-9.1 HB3 LYS 85 - QG1 VAL 80 far 0 69 0 - 6.9-9.0 HB3 MET 68 - QG2 THR 74 far 0 77 0 - 7.1-11.3 HG LEU 69 - QD2 LEU 126 far 0 85 0 - 7.2-12.4 HB3 LYS 85 - QD1 LEU 79 far 0 38 0 - 7.5-9.6 HB3 LEU 126 - QG1 VAL 80 far 0 93 0 - 7.6-10.1 HB3 MET 68 - QD1 LEU 79 far 0 44 0 - 8.2-12.8 HB3 LYS 76 - QG1 VAL 80 far 0 78 0 - 8.3-11.6 HB3 MET 68 - QD2 LEU 126 far 0 89 0 - 8.6-11.9 HB3 LYS 85 - QG2 THR 74 far 0 69 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (1.46, 0.79, 22.01 ppm; 3.04 A): 3 out of 23 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 + QG2 THR 74 OK 92 92 100 99 1.8-4.2 2.1/4311=34, 4296=33...(37) QB ALA 134 + QG1 VAL 80 OK 65 79 100 82 2.9-4.2 4.0/9627=31...(12) HG LEU 126 - QD1 LEU 79 far 0 56 0 - 4.9-7.8 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 5.7-7.5 QB ALA 134 - QD1 LEU 79 far 0 45 0 - 6.1-8.9 HB3 LYS 123 - QG2 THR 74 far 0 85 0 - 6.1-10.3 HD3 LYS 114 - QD1 LEU 79 far 0 27 0 - 6.3-11.4 HG LEU 126 - QG1 VAL 80 far 0 93 0 - 6.4-10.5 HB2 LYS 76 - QG2 THR 74 far 0 91 0 - 7.0-7.7 HB2 LYS 76 - QD2 LEU 126 far 0 100 0 - 7.3-10.4 HB2 LYS 76 - QD1 LEU 79 far 0 54 0 - 7.4-9.3 HB3 LYS 114 - QD1 LEU 79 far 0 34 0 - 7.5-9.8 HB3 LEU 66 - QG2 THR 74 far 0 85 0 - 7.7-12.8 HB3 LEU 66 - QD1 LEU 79 far 0 49 0 - 8.0-11.4 QB ALA 134 - QD2 LEU 126 far 0 90 0 - 8.3-12.6 HB3 LEU 66 - QD2 LEU 126 far 0 96 0 - 8.7-13.5 HB2 LYS 76 - QG1 VAL 80 far 0 91 0 - 8.7-10.8 QB ALA 134 - QG2 THR 74 far 0 79 0 - 8.7-12.3 HB3 LEU 29 - QG2 THR 74 far 0 62 0 - 9.1-15.4 HG3 LYS 86 - QD1 LEU 79 far 0 54 0 - 9.2-11.0 HB3 LYS 123 - QD1 LEU 79 far 0 49 0 - 9.2-11.9 HG3 LYS 86 - QG1 VAL 80 far 0 91 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (0.64, 0.79, 22.01 ppm; 2.50 A): 4 out of 11 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 90 92 100 98 1.6-3.3 4304=41, 9492/2.1=29...(39) QD2 LEU 79 + QD1 LEU 79 OK 42 42 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QD1 LEU 79 OK 23 56 60 69 3.4-6.5 4304=17, 10350/4.2=13...(22) QD2 LEU 79 - QG2 THR 74 far 8 75 10 - 3.2-7.1 QD2 LEU 79 - QD2 LEU 126 far 0 87 0 - 4.0-7.8 QD2 LEU 79 - QG1 VAL 80 far 0 76 0 - 5.0-6.3 QD1 LEU 126 - QG1 VAL 80 far 0 93 0 - 5.9-8.9 QD2 LEU 64 - QD1 LEU 79 far 0 54 0 - 6.3-8.8 QD2 LEU 64 - QG2 THR 74 far 0 91 0 - 8.3-12.1 QD2 LEU 64 - QD2 LEU 126 far 0 99 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4312 from cnoeabs.peaks (0.79, 0.79, 22.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 QG1 VAL 80 + QG1 VAL 80 OK 91 91 - 100 QG2 THR 74 + QG2 THR 74 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 52 52 - 100 Peak 4315 from cnoeabs.peaks (4.72, 4.72, 57.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 127 + HA SER 127 OK 100 100 - 100 Peak 4316 from cnoeabs.peaks (3.84, 4.72, 57.07 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + HA SER 127 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 118 - HA SER 127 far 0 93 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 4317 from cnoeabs.peaks (3.99, 4.72, 57.07 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 122 - HA SER 127 far 0 97 0 - 7.1-11.9 HA GLU 75 - HA SER 127 far 0 97 0 - 7.6-12.9 Violated in 0 structures by 0.00 A. Peak 4318 from cnoeabs.peaks (8.30, 4.72, 57.07 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HA SER 127 OK 100 100 100 100 2.7-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4320 from cnoeabs.peaks (4.72, 3.84, 64.70 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB2 SER 127 OK 100 100 100 100 2.4-3.0 3.0=100 HA TYR 117 - HB2 SER 127 far 0 60 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 4321 from cnoeabs.peaks (3.84, 3.84, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HB2 SER 127 OK 100 100 - 100 Peak 4322 from cnoeabs.peaks (3.99, 3.84, 64.70 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB3 SER 127 + HB2 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 122 - HB2 SER 127 far 0 97 0 - 7.5-13.3 HA GLU 75 - HB2 SER 127 far 0 97 0 - 8.1-13.1 HA MET 113 - HB2 SER 127 far 0 97 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 4323 from cnoeabs.peaks (8.30, 3.84, 64.70 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 128 + HB2 SER 127 OK 100 100 100 100 1.7-3.4 7596=100, 7597/1.8=98...(9) H VAL 71 - HB2 SER 127 far 0 99 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 4325 from cnoeabs.peaks (4.72, 3.99, 64.70 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 - HB3 SER 127 far 0 60 0 - 7.5-13.0 Violated in 0 structures by 0.00 A. Peak 4326 from cnoeabs.peaks (3.84, 3.99, 64.70 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 118 - HB3 SER 127 far 0 93 0 - 7.5-13.7 Violated in 0 structures by 0.00 A. Peak 4327 from cnoeabs.peaks (3.99, 3.99, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HB3 SER 127 OK 100 100 - 100 Peak 4328 from cnoeabs.peaks (8.30, 3.99, 64.70 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 128 + HB3 SER 127 OK 100 100 100 100 1.8-3.5 7597=100, 7596/1.8=89...(8) H VAL 71 - HB3 SER 127 far 0 99 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 4329 from cnoeabs.peaks (8.30, 5.26, 50.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HA ASN 128 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4330 from cnoeabs.peaks (5.26, 5.26, 50.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HA ASN 128 OK 100 100 - 100 Peak 4331 from cnoeabs.peaks (2.79, 5.26, 50.43 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 128 + HA ASN 128 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 68 0 - 6.6-8.2 HB3 TYR 119 - HA ASN 128 far 0 92 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 4332 from cnoeabs.peaks (2.99, 5.26, 50.43 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HA ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 4333 from cnoeabs.peaks (7.72, 5.26, 50.43 ppm; 5.27 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HA ASN 128 OK 100 100 100 100 3.9-4.6 4.6=100 H LEU 132 + HA ASN 128 OK 96 99 100 97 5.4-6.4 10403/4.8=66...(9) H ALA 134 - HA ASN 128 far 0 65 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (8.30, 2.79, 39.64 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB2 ASN 128 OK 100 100 100 100 3.0-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 4336 from cnoeabs.peaks (5.26, 2.79, 39.64 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4337 from cnoeabs.peaks (2.79, 2.79, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 128 + HB2 ASN 128 OK 100 100 - 100 Peak 4338 from cnoeabs.peaks (2.99, 2.79, 39.64 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB2 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4339 from cnoeabs.peaks (7.72, 2.79, 39.64 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.1-2.5 7606=100, 1.7/7612=77...(16) H LEU 132 + HB2 ASN 128 OK 72 99 95 77 4.1-4.9 7659/10359=21...(13) H ALA 134 - HB2 ASN 128 far 0 65 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (7.00, 2.79, 39.64 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 128 + HB2 ASN 128 OK 100 100 100 100 3.4-3.6 3.4=100 HD22 ASN 130 - HB2 ASN 128 far 15 100 15 - 3.3-8.7 HZ PHE 45 - HB2 ASN 128 far 0 99 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 4341 from cnoeabs.peaks (8.30, 2.99, 39.64 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.5-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 4342 from cnoeabs.peaks (5.26, 2.99, 39.64 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 4343 from cnoeabs.peaks (2.79, 2.99, 39.64 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HB3 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 130 - HB3 ASN 128 far 0 68 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 4344 from cnoeabs.peaks (2.99, 2.99, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB3 ASN 128 OK 100 100 - 100 Peak 4345 from cnoeabs.peaks (7.72, 2.99, 39.64 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.0-3.5 3.4=100 H LEU 132 - HB3 ASN 128 far 0 99 0 - 5.6-6.5 H ALA 134 - HB3 ASN 128 far 0 65 0 - 8.6-9.5 Violated in 5 structures by 0.01 A. Peak 4346 from cnoeabs.peaks (7.00, 2.99, 39.64 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 128 + HB3 ASN 128 OK 100 100 100 100 3.8-4.1 3.4=100 HD22 ASN 130 - HB3 ASN 128 far 15 100 15 - 4.1-9.3 HZ PHE 45 - HB3 ASN 128 far 0 99 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (5.26, 3.92, 50.80 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.2-2.8 3.8=84, 9528/2.3=49...(39) Violated in 0 structures by 0.00 A. Peak 4348 from cnoeabs.peaks (3.92, 5.26, 50.43 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA ASN 128 OK 100 100 100 100 2.2-2.8 4347=86, 1.8/4349=64...(39) HD3 PRO 129 + HA ASN 128 OK 83 83 100 100 2.3-2.5 3.8=72, 1.8/4347=66...(37) Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (5.26, 3.94, 50.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.3-2.5 3.8=89, 3.0/9525=54...(38) Violated in 0 structures by 0.00 A. Peak 4350 from cnoeabs.peaks (3.94, 5.26, 50.43 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.5 4349=86, 1.8/4347=68...(37) HD2 PRO 129 + HA ASN 128 OK 83 83 100 100 2.2-2.8 3.8=76, 1.8/4349=66...(39) Violated in 0 structures by 0.00 A. Peak 4351 from cnoeabs.peaks (4.61, 3.92, 50.80 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD2 PRO 129 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (2.08, 3.92, 50.80 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 GLU 131 + HD2 PRO 129 OK 22 97 25 89 5.2-7.1 9500/4.8=38...(14) HG2 GLU 122 - HD2 PRO 129 poor 20 100 20 - 3.7-11.7 HG2 PRO 118 - HD2 PRO 129 poor 19 97 20 - 4.9-10.1 HD2 ARG 49 - HD2 PRO 129 far 0 99 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 4353 from cnoeabs.peaks (2.59, 3.92, 50.80 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 87 0 - 7.4-12.4 Violated in 0 structures by 0.00 A. Peak 4354 from cnoeabs.peaks (2.17, 3.92, 50.80 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HD2 PRO 129 far 0 87 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (2.26, 3.92, 50.80 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 6.7-8.0 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 4356 from cnoeabs.peaks (3.92, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 129 + HD2 PRO 129 OK 100 100 - 100 Peak 4357 from cnoeabs.peaks (3.94, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD2 PRO 129 + HD2 PRO 129 OK 83 83 - 100 Reference assignment not found: HD3 PRO 129 - HD2 PRO 129 Peak 4359 from cnoeabs.peaks (4.61, 3.94, 50.80 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.6-3.6 3.6=100 HA ARG 124 - HD3 PRO 129 far 0 97 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 4360 from cnoeabs.peaks (2.08, 3.94, 50.80 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 PRO 118 + HD3 PRO 129 OK 27 97 30 92 3.6-9.2 4384/3.0=28, 4392/2.3=23...(19) HD2 ARG 49 - HD3 PRO 129 far 5 99 5 - 5.8-11.6 HG2 GLU 122 - HD3 PRO 129 lone 1 100 35 3 2.3-9.9 HB2 GLU 131 - HD3 PRO 129 far 0 97 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (2.59, 3.94, 50.80 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 4 87 5 - 6.2-11.1 Violated in 0 structures by 0.00 A. Peak 4362 from cnoeabs.peaks (2.17, 3.94, 50.80 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HD3 PRO 129 far 0 87 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 4363 from cnoeabs.peaks (2.26, 3.94, 50.80 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 7.1-9.1 HG2 MET 113 - HD3 PRO 129 far 0 96 0 - 8.9-14.4 HB3 MET 113 - HD3 PRO 129 far 0 99 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (3.92, 3.94, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HD3 PRO 129 + HD3 PRO 129 OK 83 83 - 100 Reference assignment not found: HD2 PRO 129 - HD3 PRO 129 Peak 4365 from cnoeabs.peaks (3.94, 3.94, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 129 + HD3 PRO 129 OK 100 100 - 100 Peak 4367 from cnoeabs.peaks (4.61, 4.61, 65.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HA PRO 129 OK 100 100 - 100 Peak 4368 from cnoeabs.peaks (2.08, 4.61, 65.40 ppm; 4.48 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HA PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 118 + HA PRO 129 OK 80 97 85 96 1.7-7.5 2.3/10267=33...(22) HB2 GLU 131 + HA PRO 129 OK 42 97 45 95 5.1-7.0 8752/9952=58...(15) HD2 ARG 49 - HA PRO 129 far 5 99 5 - 5.0-10.3 HG2 GLU 122 - HA PRO 129 lone 2 100 30 7 3.7-11.9 4083/10267=3, 9454/10270=1 Violated in 0 structures by 0.00 A. Peak 4369 from cnoeabs.peaks (2.59, 4.61, 65.40 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HA PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HA PRO 129 far 4 87 5 - 4.5-8.7 Violated in 0 structures by 0.00 A. Peak 4370 from cnoeabs.peaks (2.17, 4.61, 65.40 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 MET 113 - HA PRO 129 far 4 87 5 - 5.5-10.2 HB2 MET 46 - HA PRO 129 far 0 87 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (2.26, 4.61, 65.40 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 GLU 131 - HA PRO 129 far 5 97 5 - 5.1-8.0 HG2 MET 113 - HA PRO 129 far 0 96 0 - 5.6-10.8 HB3 MET 113 - HA PRO 129 far 0 99 0 - 6.3-10.7 Violated in 20 structures by 0.01 A. Peak 4372 from cnoeabs.peaks (3.92, 4.61, 65.40 ppm; 6.13 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HA PRO 129 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 129 + HA PRO 129 OK 83 83 100 100 3.6-3.6 3.6=100 HA MET 46 - HA PRO 129 far 0 78 0 - 8.7-11.5 HA TYR 112 - HA PRO 129 far 0 97 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (3.94, 4.61, 65.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 129 + HA PRO 129 OK 83 83 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (4.61, 2.08, 31.98 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 16 - HB3 LYS 36 far 0 63 0 - 9.8-24.6 Violated in 0 structures by 0.00 A. Peak 4376 from cnoeabs.peaks (2.08, 2.08, 31.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HB2 PRO 129 OK 100 100 - 100 HB3 LYS 36 + HB3 LYS 36 OK 66 66 - 100 Peak 4377 from cnoeabs.peaks (2.59, 2.08, 31.98 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 120 - HB2 PRO 129 far 0 87 0 - 6.6-10.6 Violated in 0 structures by 0.00 A. Peak 4378 from cnoeabs.peaks (2.17, 2.08, 31.98 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HB2 PRO 129 far 0 87 0 - 5.6-11.6 HB2 GLN 25 - HB3 LYS 36 far 0 71 0 - 5.9-15.5 HG LEU 29 - HB3 LYS 36 far 0 58 0 - 6.1-14.2 HB2 MET 46 - HB2 PRO 129 far 0 87 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 4379 from cnoeabs.peaks (2.26, 2.08, 31.98 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 6.9-11.8 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 7.2-11.5 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (3.92, 2.08, 31.98 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 83 83 100 100 3.9-3.9 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 58 0 - 7.7-16.0 HA MET 46 - HB2 PRO 129 far 0 78 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (3.94, 2.08, 31.98 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 83 83 100 100 4.0-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 76 0 - 7.7-16.0 Violated in 0 structures by 0.00 A. Peak 4382 from cnoeabs.peaks (8.68, 2.08, 31.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 130 + HB2 PRO 129 OK 100 100 100 100 2.0-3.6 4.1=100 H ILE 56 - HB3 LYS 36 far 3 52 5 - 5.3-18.6 Violated in 0 structures by 0.00 A. Peak 4383 from cnoeabs.peaks (4.61, 2.59, 31.98 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 124 - HB3 PRO 129 far 0 97 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 4384 from cnoeabs.peaks (2.08, 2.59, 31.98 ppm; 2.84 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HB3 PRO 129 OK 46 97 70 68 1.5-6.3 4368/2.3=10, 4392/2.3=9...(19) HD2 ARG 49 - HB3 PRO 129 far 5 99 5 - 3.4-8.8 HG2 GLU 122 - HB3 PRO 129 lone 0 100 25 1 1.9-10.7 HB2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4385 from cnoeabs.peaks (2.59, 2.59, 31.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HB3 PRO 129 OK 100 100 - 100 Peak 4386 from cnoeabs.peaks (2.17, 2.59, 31.98 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HB3 PRO 129 far 0 87 0 - 5.7-11.7 HB2 MET 46 - HB3 PRO 129 far 0 87 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 4387 from cnoeabs.peaks (2.26, 2.59, 31.98 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 6.6-12.2 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 7.1-11.9 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 4388 from cnoeabs.peaks (3.92, 2.59, 31.98 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.0-3.0 3.0=100 HA MET 46 - HB3 PRO 129 far 0 78 0 - 7.2-10.6 HA TYR 112 - HB3 PRO 129 far 0 97 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 4389 from cnoeabs.peaks (3.94, 2.59, 31.98 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4390 from cnoeabs.peaks (8.68, 2.59, 31.98 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB3 PRO 129 OK 100 100 100 100 3.4-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (4.61, 2.17, 27.79 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.99: * HA PRO 129 + HG2 PRO 129 OK 99 100 100 99 3.9-4.0 3.8=96, 3.6/7619=40...(7) HA LEU 87 + HB3 LYS 86 OK 29 31 100 93 4.1-4.6 3.0/6993=46, ~6992=35...(12) Violated in 0 structures by 0.00 A. Peak 4392 from cnoeabs.peaks (2.08, 2.17, 27.79 ppm; 4.11 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 118 + HG2 PRO 129 OK 44 97 50 90 2.4-7.8 4384/2.3=29, ~3951=17...(19) HD2 ARG 49 - HG2 PRO 129 far 10 99 10 - 4.7-10.5 HG2 GLU 122 - HG2 PRO 129 lone 1 100 35 3 2.0-10.5 HB2 GLU 131 - HG2 PRO 129 far 0 97 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 4393 from cnoeabs.peaks (2.59, 2.17, 27.79 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 120 - HG2 PRO 129 far 0 87 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (2.17, 2.17, 27.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG2 PRO 129 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 65 65 - 100 Peak 4395 from cnoeabs.peaks (2.26, 2.17, 27.79 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 90 - HB3 LYS 86 far 0 61 0 - 6.8-9.6 HG3 GLU 90 - HB3 LYS 86 far 0 64 0 - 7.4-9.2 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 7.5-10.2 HG3 GLU 81 - HB3 LYS 86 far 0 41 0 - 8.0-10.2 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 8.9-14.3 HB3 MET 113 - HG2 PRO 129 far 0 99 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (3.92, 2.17, 27.79 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-3.0 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 3.0-3.0 3.0=100 HA MET 46 - HG2 PRO 129 far 0 78 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 4397 from cnoeabs.peaks (3.94, 2.17, 27.79 ppm; 3.87 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 3.0-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.0-10.1 HB3 SER 103 - HB3 LYS 86 far 0 48 0 - 8.5-14.1 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (4.61, 2.26, 27.79 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 1 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (2.08, 2.26, 27.79 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 122 - HG3 PRO 129 poor 20 100 20 - 2.1-12.2 HG2 PRO 118 - HG3 PRO 129 poor 19 97 20 - 3.8-8.4 HD2 ARG 49 - HG3 PRO 129 far 0 99 0 - 6.1-10.6 HB2 GLU 131 - HG3 PRO 129 far 0 97 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 4401 from cnoeabs.peaks (2.59, 2.26, 27.79 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 120 - HG3 PRO 129 far 0 87 0 - 7.2-12.3 Violated in 0 structures by 0.00 A. Peak 4402 from cnoeabs.peaks (2.17, 2.26, 27.79 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HG3 PRO 129 far 0 87 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (2.26, 2.26, 27.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 129 + HG3 PRO 129 OK 100 100 - 100 Peak 4404 from cnoeabs.peaks (3.92, 2.26, 27.79 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-3.0 2.3=100 HA MET 46 - HG3 PRO 129 far 0 78 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 4405 from cnoeabs.peaks (3.94, 2.26, 27.79 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (8.68, 4.57, 55.90 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HA ASN 130 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (4.57, 4.57, 55.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HA ASN 130 OK 100 100 - 100 Peak 4409 from cnoeabs.peaks (2.82, 4.57, 55.90 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 130 + HA ASN 130 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 68 0 - 5.0-6.0 HE3 LYS 114 - HA ASN 130 far 0 100 0 - 8.7-16.0 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (2.94, 4.57, 55.90 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + HA ASN 130 OK 99 100 100 99 2.7-3.0 3.0=81, 1.8/4418=60...(14) Violated in 9 structures by 0.02 A. Peak 4414 from cnoeabs.peaks (8.04, 4.57, 55.90 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + HA ASN 130 OK 100 100 100 100 3.4-4.0 7674=100, 7671/7658=50...(11) H THR 51 - HA ASN 130 far 0 57 0 - 9.3-13.0 Violated in 6 structures by 0.02 A. Peak 4415 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + HA ASN 130 OK 95 100 100 95 2.8-5.3 2.9/8179=53, 4.0/7674=48...(8) * HB2 GLN 133 + HA ASN 130 OK 95 100 100 95 3.1-4.7 2.9/8179=53, 4.0/7674=48...(8) HG3 PRO 118 - HA ASN 130 far 15 99 15 - 2.9-10.0 Violated in 0 structures by 0.00 A. Peak 4416 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 133 + HA ASN 130 OK 95 100 100 95 2.8-5.3 2.9/8179=53, 4.0/7674=48...(8) HB2 GLN 133 + HA ASN 130 OK 95 100 100 95 3.1-4.7 2.9/8179=53, 4.0/7674=48...(8) HG3 PRO 118 - HA ASN 130 far 15 99 15 - 2.9-10.0 Violated in 0 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (8.68, 2.82, 37.39 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB2 ASN 130 OK 100 100 100 100 3.2-3.6 7625/1.8=82, 4.0=69...(18) Violated in 1 structures by 0.00 A. Peak 4418 from cnoeabs.peaks (4.57, 2.82, 37.39 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.2-3.0 3.0=99, 4410/1.8=75...(18) Violated in 0 structures by 0.00 A. Peak 4419 from cnoeabs.peaks (2.82, 2.82, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 130 + HB2 ASN 130 OK 100 100 - 100 Peak 4420 from cnoeabs.peaks (2.94, 2.82, 37.39 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB2 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4421 from cnoeabs.peaks (7.64, 2.82, 37.39 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 130 + HB2 ASN 130 OK 100 100 100 100 3.2-3.6 3.4=100 H GLU 122 - HB2 ASN 130 far 0 100 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.00, 2.82, 37.39 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 130 + HB2 ASN 130 OK 100 100 100 100 3.9-4.1 3.4=100 HD22 ASN 128 - HB2 ASN 130 far 5 100 5 - 5.8-9.1 Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (8.18, 2.82, 37.39 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB2 ASN 130 OK 100 100 100 100 2.8-4.3 7646/1.8=80, 3.6/4418=62...(15) Violated in 3 structures by 0.05 A. Peak 4424 from cnoeabs.peaks (8.68, 2.94, 37.39 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.1-2.3 7625=100, 4417/1.8=74...(17) Violated in 0 structures by 0.00 A. Peak 4425 from cnoeabs.peaks (4.57, 2.94, 37.39 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (2.82, 2.94, 37.39 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HB3 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 128 - HB3 ASN 130 far 10 68 15 - 3.8-5.4 Violated in 0 structures by 0.00 A. Peak 4427 from cnoeabs.peaks (2.94, 2.94, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB3 ASN 130 OK 100 100 - 100 Peak 4428 from cnoeabs.peaks (7.64, 2.94, 37.39 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.1-2.5 3.4=100 H GLU 122 - HB3 ASN 130 far 0 100 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 4429 from cnoeabs.peaks (7.00, 2.94, 37.39 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 130 + HB3 ASN 130 OK 100 100 100 100 3.4-3.6 3.4=100 HD22 ASN 128 - HB3 ASN 130 far 0 100 0 - 6.0-8.7 HZ PHE 45 - HB3 ASN 130 far 0 99 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 4430 from cnoeabs.peaks (8.18, 2.94, 37.39 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB3 ASN 130 OK 100 100 100 100 3.2-3.7 7646=100, 4423/1.8=77...(15) Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (8.18, 4.14, 58.26 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HA GLU 131 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (4.14, 4.14, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + HA GLU 131 OK 100 100 - 100 Peak 4433 from cnoeabs.peaks (2.09, 4.14, 58.26 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 97 0 - 7.0-7.9 HG2 PRO 118 - HA GLU 131 far 0 100 0 - 7.0-13.0 HG2 GLU 122 - HA GLU 131 far 0 98 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 4434 from cnoeabs.peaks (2.45, 4.14, 58.26 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.4-3.9 4462=91, 1.8/4435=79...(22) Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (2.27, 4.14, 58.26 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.4 4455=63, 1.8/4462=63...(18) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 6.5-8.7 HB3 MET 113 - HA GLU 131 far 0 100 0 - 9.4-12.5 HG2 GLU 120 - HA GLU 131 far 0 71 0 - 9.4-14.8 HG2 MET 113 - HA GLU 131 far 0 76 0 - 9.5-12.6 Violated in 2 structures by 0.01 A. Peak 4436 from cnoeabs.peaks (2.44, 4.14, 58.26 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.4-3.9 4462=98, 1.8/4435=79...(22) HB3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.7-2.9 3.0=100 HB3 PRO 118 - HA GLU 131 far 0 76 0 - 5.8-12.5 HG2 GLN 133 - HA GLU 131 far 0 83 0 - 6.1-8.1 HG3 GLN 133 - HA GLU 131 far 0 81 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 4437 from cnoeabs.peaks (7.73, 4.14, 58.26 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HA GLU 131 OK 100 100 100 100 3.4-3.6 3.6=100 HD21 ASN 128 + HA GLU 131 OK 98 99 100 99 3.2-4.6 10373/3.0=40...(24) Violated in 0 structures by 0.00 A. Peak 4438 from cnoeabs.peaks (7.69, 4.14, 58.26 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA GLU 131 OK 100 100 100 100 3.5-4.0 7711=100, 4575/4574=91...(17) HD21 ASN 128 + HA GLU 131 OK 64 65 100 98 3.2-4.6 ~10374=35, ~9512=33...(24) Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (1.48, 4.14, 58.26 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + HA GLU 131 OK 100 100 100 100 2.4-3.2 4574=100, 7723/7711=43...(11) HG LEU 126 - HA GLU 131 far 0 90 0 - 9.4-14.1 Violated in 1 structures by 0.01 A. Peak 4440 from cnoeabs.peaks (8.18, 2.09, 30.00 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.9-3.5 4.0=69, 4447/1.8=61...(30) H GLU 142 + HB3 GLU 142 OK 82 82 100 100 2.2-4.0 7859=94, 7858/1.8=87...(15) H ARG 141 - HB3 GLU 142 far 10 70 15 - 4.6-6.3 H MET 11 - HB3 LYS 61 far 0 47 0 - 8.4-15.6 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (4.14, 2.09, 30.00 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 145 - HB3 GLU 142 far 0 68 0 - 5.5-11.2 HB3 SER 44 - HB VAL 53 far 0 54 0 - 7.3-11.9 HB2 SER 44 - HB VAL 53 far 0 54 0 - 7.6-11.9 HA LEU 126 - HB2 GLU 131 far 0 99 0 - 8.8-12.0 HA ARG 145 - HB VAL 53 far 0 53 0 - 9.2-28.4 HA GLU 120 - HB2 GLU 131 far 0 83 0 - 9.4-14.8 HG1 THR 74 - HB2 GLU 131 far 0 65 0 - 9.5-16.3 HA LEU 64 - HB3 LYS 61 far 0 40 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (2.09, 2.09, 30.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HB2 GLU 131 OK 100 100 - 100 HB3 GLU 142 + HB3 GLU 142 OK 80 80 - 100 HB3 LYS 61 + HB3 LYS 61 OK 66 66 - 100 HB VAL 53 + HB VAL 53 OK 62 62 - 100 Peak 4443 from cnoeabs.peaks (2.45, 2.09, 30.00 ppm; 2.99 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 131 + HB2 GLU 131 OK 96 96 100 100 2.2-3.0 2.9=100 HG2 GLN 47 - HB VAL 53 far 0 35 0 - 5.0-10.7 HG2 MET 11 - HB3 LYS 61 far 0 66 0 - 5.1-13.0 HG3 GLN 47 - HB VAL 53 far 0 35 0 - 6.7-10.9 HG3 GLU 28 - HB3 LYS 61 far 0 74 0 - 8.2-18.0 Violated in 0 structures by 0.00 A. Peak 4444 from cnoeabs.peaks (2.27, 2.09, 30.00 ppm; 2.91 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 99 100 100 99 2.3-3.0 2.9=99 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 100 2.8-3.0 3.0=91, 1.8/4855=68...(21) HG2 GLN 62 - HB3 LYS 61 far 10 64 15 - 3.0-7.6 HG3 GLN 62 - HB3 LYS 61 far 3 60 5 - 4.4-7.4 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 6.2-9.0 HG2 GLU 120 - HB2 GLU 131 far 0 71 0 - 7.0-14.0 HB3 MET 113 - HB2 GLU 131 far 0 100 0 - 8.6-13.9 HG2 MET 113 - HB2 GLU 131 far 0 76 0 - 8.8-13.6 HG2 MET 113 - HB VAL 53 far 0 44 0 - 9.0-13.6 HB3 MET 113 - HB VAL 53 far 0 67 0 - 9.4-13.6 HG3 GLU 81 - HB2 GLU 131 far 0 95 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (2.44, 2.09, 30.00 ppm; 3.36 A): 3 out of 10 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 131 + HB2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 QE MET 46 + HB VAL 53 OK 22 42 55 96 2.9-5.8 10489=52, 10699/2.1=34...(20) HG2 GLN 47 - HB VAL 53 far 0 56 0 - 5.0-10.7 HG2 MET 11 - HB3 LYS 61 far 0 74 0 - 5.1-13.0 HB3 PRO 118 - HB2 GLU 131 far 0 76 0 - 5.4-12.5 HG3 GLN 47 - HB VAL 53 far 0 56 0 - 6.7-10.9 HG2 GLN 133 - HB2 GLU 131 far 0 83 0 - 7.4-10.0 HG3 GLN 133 - HB2 GLU 131 far 0 81 0 - 7.4-9.9 HG3 GLU 28 - HB3 LYS 61 far 0 66 0 - 8.2-18.0 Violated in 0 structures by 0.00 A. Peak 4446 from cnoeabs.peaks (7.73, 2.09, 30.00 ppm; 4.49 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 132 + HB2 GLU 131 OK 100 100 100 100 2.5-4.4 4.6=91, 7659/4.0=71...(21) HD21 ASN 128 + HB2 GLU 131 OK 99 99 100 100 1.8-3.7 1.7/9512=64, 9514/2.9=58...(29) H GLN 62 + HB3 LYS 61 OK 73 74 100 98 3.5-4.5 4.6=92, 8294/8275=23...(15) H SER 100 - HB3 LYS 61 far 0 74 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 4447 from cnoeabs.peaks (8.18, 2.45, 30.00 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.1-2.3 4.0=97, 4461/2.9=69...(28) Violated in 0 structures by 0.00 A. Peak 4448 from cnoeabs.peaks (4.14, 2.45, 30.00 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4449 from cnoeabs.peaks (2.09, 2.45, 30.00 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HB3 GLU 131 far 0 97 0 - 5.9-7.0 HG2 PRO 118 - HB3 GLU 131 far 0 100 0 - 6.2-12.8 HG2 GLU 122 - HB3 GLU 131 far 0 98 0 - 8.1-15.4 Violated in 0 structures by 0.00 A. Peak 4450 from cnoeabs.peaks (2.45, 2.45, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 131 + HB3 GLU 131 OK 100 100 - 100 Peak 4451 from cnoeabs.peaks (2.27, 2.45, 30.00 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 5.2-7.3 HG2 GLU 120 - HB3 GLU 131 far 0 71 0 - 7.1-12.7 HB3 MET 113 - HB3 GLU 131 far 0 100 0 - 9.7-13.5 HG2 MET 113 - HB3 GLU 131 far 0 76 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4452 from cnoeabs.peaks (2.44, 2.45, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HB3 GLU 131 + HB3 GLU 131 OK 96 96 - 100 Reference assignment not found: HG3 GLU 131 - HB3 GLU 131 Peak 4453 from cnoeabs.peaks (7.73, 2.45, 30.00 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB3 GLU 131 OK 100 100 100 100 3.3-3.7 4.6=79, 7659/4447=67...(21) HD21 ASN 128 + HB3 GLU 131 OK 99 99 100 100 1.6-2.5 9514/2.9=53, 9513=48...(33) Violated in 0 structures by 0.00 A. Peak 4454 from cnoeabs.peaks (8.18, 2.27, 36.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.5-4.6 4461/1.8=91, 3.0/4435=75...(21) H GLU 142 + HG3 GLU 142 OK 84 84 100 100 2.5-4.0 7861=98, 7860/1.8=87...(13) H ARG 141 - HG3 GLU 142 poor 16 72 35 64 4.1-6.4 4.6/7861=46...(4) Violated in 0 structures by 0.00 A. Peak 4455 from cnoeabs.peaks (4.14, 2.27, 36.81 ppm; 3.47 A): 2 out of 10 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.0-3.4 4435=100, 4462/1.8=68...(18) HA LYS 76 + HG3 GLU 75 OK 22 65 35 97 3.1-6.3 8646/1.8=45, 3.0/6810=33...(18) HG1 THR 74 - HG3 GLU 75 poor 16 38 65 64 2.7-7.2 8646/1.8=22...(9) HA ARG 145 - HG3 GLU 142 far 0 70 0 - 6.8-13.3 HA LEU 126 - HG3 GLU 75 far 0 67 0 - 7.5-11.9 HA3 GLY 125 - HG3 GLU 75 far 0 63 0 - 7.7-14.3 HA TRP 88 - HG3 GLU 75 far 0 38 0 - 7.9-9.8 HA GLU 120 - HG3 GLU 75 far 0 50 0 - 9.4-13.2 HA LEU 126 - HG2 GLU 131 far 0 99 0 - 9.6-12.3 HG1 THR 74 - HG2 GLU 131 far 0 65 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4456 from cnoeabs.peaks (2.09, 2.27, 36.81 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLU 142 + HG3 GLU 142 OK 82 82 100 100 2.8-3.0 3.0=100 HG2 PRO 118 - HG2 GLU 131 far 0 100 0 - 6.7-14.8 HB2 PRO 129 - HG2 GLU 131 far 0 97 0 - 7.2-9.7 HB2 LEU 26 - HG3 GLU 75 far 0 59 0 - 9.5-16.4 HG2 GLU 122 - HG2 GLU 131 far 0 98 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 4457 from cnoeabs.peaks (2.45, 2.27, 36.81 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 HG2 MET 68 - HG3 GLU 75 far 0 45 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (2.27, 2.27, 36.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 131 + HG2 GLU 131 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 87 87 - 100 HG3 GLU 75 + HG3 GLU 75 OK 58 58 - 100 Peak 4459 from cnoeabs.peaks (2.44, 2.27, 36.81 ppm; 2.71 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 131 + HG2 GLU 131 OK 94 96 100 98 2.7-3.0 2.9=80, 3.0/4435=34...(22) HB3 PRO 118 - HG2 GLU 131 far 0 76 0 - 4.8-14.1 HG2 MET 68 - HG3 GLU 75 far 0 63 0 - 7.4-10.6 HG2 GLN 133 - HG2 GLU 131 far 0 83 0 - 8.3-10.1 HG3 GLN 133 - HG2 GLU 131 far 0 81 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (7.73, 2.27, 36.81 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 132 + HG2 GLU 131 OK 100 100 100 100 2.7-5.0 3.6/4435=77, 7663=61...(21) HD21 ASN 128 + HG2 GLU 131 OK 99 99 100 100 3.2-4.4 1.7/9511=81, 9514=77...(26) H GLU 90 - HG3 GLU 75 far 0 36 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 4461 from cnoeabs.peaks (8.18, 2.44, 36.81 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + HG3 GLU 131 OK 100 100 100 100 3.2-4.6 3.0/4462=52, 7653=51...(22) Violated in 15 structures by 0.49 A. Peak 4462 from cnoeabs.peaks (4.14, 2.44, 36.81 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.4-3.9 4435/1.8=80, 4.2=65...(22) HA LEU 126 - HG3 GLU 131 far 0 99 0 - 8.5-11.7 HG1 THR 74 - HG3 GLU 131 far 0 65 0 - 9.0-16.7 HA GLU 120 - HG3 GLU 131 far 0 83 0 - 9.3-14.7 HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.7-14.0 Violated in 9 structures by 0.10 A. Peak 4463 from cnoeabs.peaks (2.09, 2.44, 36.81 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 PRO 118 - HG3 GLU 131 far 0 100 0 - 5.7-14.8 HB2 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.7-9.2 HG2 GLU 122 - HG3 GLU 131 far 0 98 0 - 8.2-17.6 Violated in 0 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (2.45, 2.44, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 131 + HG3 GLU 131 OK 96 96 - 100 Reference assignment not found: HB3 GLU 131 - HG3 GLU 131 Peak 4465 from cnoeabs.peaks (2.27, 2.44, 36.81 ppm; 2.75 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG3 GLU 131 far 0 71 0 - 5.9-14.0 HG3 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.5-9.7 HB3 MET 113 - HG3 GLU 131 far 0 100 0 - 8.5-13.6 HG3 GLU 81 - HG3 GLU 131 far 0 95 0 - 8.9-12.3 HG2 MET 113 - HG3 GLU 131 far 0 76 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 4466 from cnoeabs.peaks (2.44, 2.44, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 131 + HG3 GLU 131 OK 100 100 - 100 Peak 4467 from cnoeabs.peaks (7.73, 2.44, 36.81 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + HG3 GLU 131 OK 100 100 100 100 2.4-5.4 7659/4461=72...(19) HD21 ASN 128 + HG3 GLU 131 OK 99 99 100 100 1.9-4.1 1.7/10401=61...(29) Violated in 0 structures by 0.00 A. Peak 4468 from cnoeabs.peaks (7.73, 4.08, 57.69 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HA LEU 132 OK 100 100 100 100 2.8-2.9 2.8=100 HD21 ASN 128 - HA LEU 132 far 5 99 5 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 4469 from cnoeabs.peaks (4.08, 4.08, 57.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 132 + HA LEU 132 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 76 76 - 100 HA LYS 34 + HA LYS 34 OK 70 70 - 100 Peak 4470 from cnoeabs.peaks (1.26, 4.08, 57.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 97 - HA LEU 26 far 0 77 0 - 7.3-16.9 Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (1.92, 4.08, 57.69 ppm; 3.39 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 PRO 118 - HA LEU 132 far 5 100 5 - 4.7-10.6 QE MET 68 - HA LEU 26 far 3 63 5 - 4.9-8.4 HB2 LYS 24 - HA LEU 26 far 2 50 5 - 4.4-8.1 HB ILE 136 - HA LEU 132 far 0 96 0 - 5.0-6.6 HG13 ILE 83 - HA LEU 132 far 0 97 0 - 6.1-8.3 HB3 LEU 69 - HA LEU 26 far 0 59 0 - 6.4-11.9 QE MET 68 - HA LYS 34 far 0 56 0 - 6.9-12.2 HG3 PRO 12 - HA LEU 26 far 0 77 0 - 8.2-21.8 HB2 LYS 24 - HA LYS 34 far 0 44 0 - 8.4-17.2 HB2 GLN 62 - HA LEU 26 far 0 77 0 - 8.4-15.9 HG2 PRO 12 - HA LEU 26 far 0 77 0 - 8.6-21.4 HB3 GLN 111 - HA LEU 26 far 0 46 0 - 9.3-14.0 HB2 MET 59 - HA LEU 26 far 0 76 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 4472 from cnoeabs.peaks (1.38, 4.08, 57.69 ppm; 3.85 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 132 + HA LEU 132 OK 100 100 100 100 3.3-3.8 3.7=100 HB2 ARG 35 + HA LEU 26 OK 24 44 60 94 2.0-9.6 2.9/10544=27, 2.9/276=21...(38) HB2 ARG 35 - HA LYS 34 poor 8 39 20 - 5.2-6.2 HB3 LEU 39 - HA LEU 26 far 0 77 0 - 5.5-10.1 HB2 LEU 69 - HA LEU 26 far 0 76 0 - 6.2-10.3 HB2 ARG 109 - HA LEU 132 far 0 100 0 - 6.8-10.6 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 7.5-10.1 HB VAL 82 - HA LEU 132 far 0 99 0 - 7.7-9.0 HG LEU 116 - HA LEU 26 far 0 48 0 - 8.5-13.7 HG LEU 116 - HA LYS 34 far 0 42 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (0.40, 4.08, 57.69 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 132 + HA LEU 132 OK 100 100 100 100 3.5-4.1 3.8=100 HG3 LYS 123 - HA LYS 34 far 0 68 0 - 6.7-19.6 QG2 VAL 82 - HA LEU 132 far 0 73 0 - 7.3-9.2 Violated in 9 structures by 0.04 A. Peak 4474 from cnoeabs.peaks (0.59, 4.08, 57.69 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 132 + HA LEU 132 OK 100 100 100 100 1.7-2.8 4511=100, 8755/8748=51...(23) QD1 ILE 56 - HA LEU 26 far 11 72 15 - 3.3-7.2 QD1 LEU 66 - HA LEU 26 far 4 71 5 - 4.6-8.6 QG1 VAL 71 - HA LEU 26 far 0 76 0 - 6.5-10.1 QG1 VAL 71 - HA LYS 34 far 0 69 0 - 6.7-14.7 QD1 ILE 58 - HA LEU 26 far 0 39 0 - 7.4-11.3 QD1 ILE 56 - HA LYS 34 far 0 65 0 - 7.6-12.4 QD1 LEU 66 - HA LYS 34 far 0 64 0 - 8.0-12.2 QG2 ILE 58 - HA LEU 26 far 0 73 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 4475 from cnoeabs.peaks (8.04, 4.08, 57.69 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA LEU 132 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4476 from cnoeabs.peaks (7.85, 4.08, 57.69 ppm; 4.41 A): 3 out of 8 assignments used, quality = 1.00: * H ALA 135 + HA LEU 132 OK 100 100 100 100 3.3-3.7 7728=100, 4587/4586=87...(22) H LEU 26 + HA LEU 26 OK 48 48 100 100 2.5-2.9 2.9=100 H PHE 38 + HA LYS 34 OK 45 51 100 88 1.5-5.9 4.3/8097=28...(15) H PHE 38 - HA LEU 26 far 3 57 5 - 5.7-11.4 H LEU 26 - HA LYS 34 far 0 42 0 - 6.9-13.6 H TYR 119 - HA LEU 132 far 0 100 0 - 7.7-11.6 H TRP 17 - HA LEU 26 far 0 67 0 - 9.2-20.5 H THR 110 - HA LEU 132 far 0 60 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 4477 from cnoeabs.peaks (1.52, 4.08, 57.69 ppm; 3.25 A): 3 out of 13 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.9-3.5 4586=100, 9628/4511=53...(17) HG2 LYS 34 + HA LYS 34 OK 44 44 100 99 3.0-4.2 4.0=55, 6166/3.0=39...(29) HB2 LEU 29 + HA LEU 26 OK 38 77 60 81 3.3-7.0 3.0/9769=33...(18) HB3 LEU 79 - HA LEU 132 poor 16 65 35 70 4.3-7.0 10298/4511=20...(14) HG2 LYS 34 - HA LEU 26 far 5 50 10 - 4.4-15.1 HB2 LYS 123 - HA LYS 34 far 0 68 0 - 5.0-20.1 HG3 PRO 57 - HA LEU 26 far 0 76 0 - 7.3-13.2 HB2 LEU 29 - HA LYS 34 far 0 70 0 - 8.4-14.5 HG3 ARG 55 - HA LEU 26 far 0 52 0 - 8.8-17.1 HG3 LYS 85 - HA LEU 132 far 0 100 0 - 9.2-12.2 HB2 LYS 123 - HA LEU 26 far 0 75 0 - 9.4-16.0 HG2 LYS 93 - HA LEU 26 far 0 77 0 - 9.9-16.3 HD2 LYS 76 - HA LEU 132 far 0 99 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 4478 from cnoeabs.peaks (7.73, 1.26, 40.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.1-3.3 3.6=100 HD21 ASN 128 - HB2 LEU 132 far 0 99 0 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 4479 from cnoeabs.peaks (4.08, 1.26, 40.13 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 PRO 118 + HB2 LEU 132 OK 58 96 65 94 2.1-8.0 4503/3.2=33, 4487/1.8=28...(21) Violated in 0 structures by 0.00 A. Peak 4480 from cnoeabs.peaks (1.26, 1.26, 40.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB2 LEU 132 OK 100 100 - 100 Peak 4481 from cnoeabs.peaks (1.92, 1.26, 40.13 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 132 + HB2 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 + HB2 LEU 132 OK 27 100 30 90 2.4-8.9 3.0/4479=18, ~3941=14...(23) HB ILE 136 - HB2 LEU 132 far 5 96 5 - 5.3-7.4 HG13 ILE 83 - HB2 LEU 132 far 0 97 0 - 6.4-9.1 HB3 GLU 122 - HB2 LEU 132 far 0 89 0 - 9.3-12.9 HB3 LEU 69 - HB2 LEU 132 far 0 85 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 4482 from cnoeabs.peaks (1.38, 1.26, 40.13 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 82 - HB2 LEU 132 far 0 99 0 - 7.0-10.4 HB2 ARG 109 - HB2 LEU 132 far 0 100 0 - 7.5-11.7 HG2 ARG 49 - HB2 LEU 132 far 0 98 0 - 9.0-14.6 HG LEU 116 - HB2 LEU 132 far 0 71 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (0.40, 1.26, 40.13 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.1-2.6 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 73 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 4484 from cnoeabs.peaks (0.59, 1.26, 40.13 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 66 - HB2 LEU 132 far 0 97 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4485 from cnoeabs.peaks (8.04, 1.26, 40.13 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + HB2 LEU 132 OK 100 100 100 100 2.2-4.0 3.8=100 H THR 51 - HB2 LEU 132 far 0 57 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 4486 from cnoeabs.peaks (7.73, 1.92, 40.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-3.0 3.6=100 HD21 ASN 128 - HB3 LEU 132 far 0 99 0 - 5.7-8.2 Violated in 0 structures by 0.00 A. Peak 4487 from cnoeabs.peaks (4.08, 1.92, 40.13 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 118 + HB3 LEU 132 OK 59 96 65 95 3.1-7.2 4503/3.2=34, 4479/1.8=29...(22) Violated in 0 structures by 0.00 A. Peak 4488 from cnoeabs.peaks (1.26, 1.92, 40.13 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4489 from cnoeabs.peaks (1.92, 1.92, 40.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 132 + HB3 LEU 132 OK 100 100 - 100 Peak 4490 from cnoeabs.peaks (1.38, 1.92, 40.13 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 109 - HB3 LEU 132 far 0 100 0 - 7.3-11.4 HB VAL 82 - HB3 LEU 132 far 0 99 0 - 8.2-10.6 HG2 ARG 49 - HB3 LEU 132 far 0 98 0 - 9.1-13.3 HG LEU 116 - HB3 LEU 132 far 0 71 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 4491 from cnoeabs.peaks (0.40, 1.92, 40.13 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.7 3.2=100 QG2 VAL 82 - HB3 LEU 132 far 0 73 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 4492 from cnoeabs.peaks (0.59, 1.92, 40.13 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 66 - HB3 LEU 132 far 0 97 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 4493 from cnoeabs.peaks (8.04, 1.92, 40.13 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + HB3 LEU 132 OK 100 100 100 100 2.1-3.9 3.8=100 H THR 51 - HB3 LEU 132 far 0 57 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 4494 from cnoeabs.peaks (7.73, 1.38, 26.96 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HG LEU 132 OK 100 100 100 100 3.6-4.6 7668=100, 7669/2.1=97...(17) HD21 ASN 128 - HG LEU 132 far 0 99 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 4495 from cnoeabs.peaks (4.08, 1.38, 26.96 ppm; 4.85 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 132 + HG LEU 132 OK 100 100 100 100 3.3-3.8 3.7=100 HD3 PRO 118 + HG LEU 132 OK 84 96 90 97 2.5-6.9 4503/2.1=43, 4479/3.0=27...(25) HD3 PRO 118 + HG2 ARG 49 OK 61 82 75 99 4.8-7.9 ~10983=46, ~11511=38...(27) HA PRO 52 - HG2 ARG 49 lone 3 67 40 10 5.6-8.0 10694/10491=3...(4) HA VAL 53 - HG2 ARG 49 far 0 89 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4496 from cnoeabs.peaks (1.26, 1.38, 26.96 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 132 - HG2 ARG 49 far 0 90 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 4497 from cnoeabs.peaks (1.92, 1.38, 26.96 ppm; 3.95 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 136 + HG LEU 132 OK 91 96 95 100 3.5-5.5 2.5/9688=67, ~9685=50...(36) HB2 PRO 118 - HG LEU 132 poor 20 100 20 - 3.7-9.8 HB2 PRO 118 - HG2 ARG 49 poor 18 89 20 - 4.6-10.1 HG13 ILE 83 - HG LEU 132 far 0 97 0 - 5.5-8.4 HB3 GLU 122 - HG2 ARG 49 far 0 75 0 - 7.8-11.5 HG2 PRO 52 - HG2 ARG 49 far 0 80 0 - 7.8-10.0 HB3 PRO 52 - HG2 ARG 49 far 0 81 0 - 7.8-10.4 HB ILE 136 - HG2 ARG 49 far 0 82 0 - 8.7-16.0 HB3 LEU 132 - HG2 ARG 49 far 0 90 0 - 9.1-13.3 HB2 ARG 140 - HG2 ARG 49 far 0 89 0 - 9.2-19.3 HB3 GLU 122 - HG LEU 132 far 0 89 0 - 9.3-13.9 HB2 ARG 140 - HG LEU 132 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 4498 from cnoeabs.peaks (1.38, 1.38, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HG LEU 132 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 86 86 - 100 Peak 4499 from cnoeabs.peaks (0.40, 1.38, 26.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HG2 ARG 49 far 0 90 0 - 7.0-10.0 QG2 VAL 82 - HG LEU 132 far 0 73 0 - 8.3-10.1 HG3 LYS 123 - HG2 ARG 49 far 0 88 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 4500 from cnoeabs.peaks (0.59, 1.38, 26.96 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG LEU 132 far 0 97 0 - 9.2-11.6 QD1 LEU 132 - HG2 ARG 49 far 0 90 0 - 9.4-12.3 QD1 LEU 66 - HG2 ARG 49 far 0 84 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (8.04, 1.38, 26.96 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HG LEU 132 OK 100 100 100 100 2.1-4.0 7681=100, 7682/2.1=85...(24) H THR 51 + HG2 ARG 49 OK 44 46 100 96 3.5-5.1 4.4/6476=44...(10) H THR 51 - HG LEU 132 far 0 57 0 - 9.0-11.9 H GLN 133 - HG2 ARG 49 far 0 90 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (7.73, 0.40, 25.33 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.9-4.3 7669=100, 7670/2.1=78...(19) HD21 ASN 128 - QD2 LEU 132 far 0 99 0 - 6.9-8.8 Violated in 20 structures by 0.27 A. Peak 4503 from cnoeabs.peaks (4.08, 0.40, 25.33 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.5-4.1 3.8=100 HD3 PRO 118 + QD2 LEU 132 OK 85 96 100 89 1.6-4.7 4.6/9570=35, 4479/3.2=17...(21) HA PRO 52 - QD2 LEU 132 far 0 81 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4504 from cnoeabs.peaks (1.26, 0.40, 25.33 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 4505 from cnoeabs.peaks (1.92, 0.40, 25.33 ppm; 3.52 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.7 3.2=100 HB2 PRO 118 + QD2 LEU 132 OK 25 100 30 85 2.0-6.9 3.0/4503=23...(27) HB ILE 136 - QD2 LEU 132 far 10 96 10 - 4.9-6.2 HG13 ILE 83 - QD2 LEU 132 far 5 97 5 - 4.7-6.6 HB3 GLU 122 - QD2 LEU 132 far 0 89 0 - 6.6-10.1 HB3 LEU 69 - QD2 LEU 132 far 0 85 0 - 6.6-10.2 HB3 GLN 111 - QD2 LEU 132 far 0 68 0 - 7.5-9.9 QE MET 68 - QD2 LEU 132 far 0 89 0 - 9.6-11.8 HB2 ARG 140 - QD2 LEU 132 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (1.38, 0.40, 25.33 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD2 LEU 132 far 0 100 0 - 4.8-8.3 HG LEU 116 - QD2 LEU 132 far 0 71 0 - 5.5-7.2 HB VAL 82 - QD2 LEU 132 far 0 99 0 - 6.1-7.6 HG2 ARG 49 - QD2 LEU 132 far 0 98 0 - 7.0-10.0 HB2 LEU 69 - QD2 LEU 132 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (0.40, 0.40, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + QD2 LEU 132 OK 100 100 - 100 Peak 4508 from cnoeabs.peaks (0.59, 0.40, 25.33 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 132 + QD2 LEU 132 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 132 far 0 97 0 - 6.4-8.4 QG1 VAL 71 - QD2 LEU 132 far 0 100 0 - 8.6-10.6 QD1 ILE 56 - QD2 LEU 132 far 0 97 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 4509 from cnoeabs.peaks (8.04, 0.40, 25.33 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + QD2 LEU 132 OK 100 100 100 100 3.5-4.5 7682=100, 7681/2.1=74...(26) H THR 51 - QD2 LEU 132 far 0 57 0 - 7.9-10.3 Violated in 8 structures by 0.08 A. Peak 4510 from cnoeabs.peaks (7.73, 0.59, 23.59 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + QD1 LEU 132 OK 100 100 100 100 3.8-4.3 7670=100, 7669/2.1=85...(18) HD21 ASN 128 - QD1 LEU 132 far 0 99 0 - 6.3-8.3 Violated in 17 structures by 0.11 A. Peak 4511 from cnoeabs.peaks (4.08, 0.59, 23.59 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD1 LEU 132 OK 100 100 100 100 1.7-2.8 4474=88, 8748/8755=46...(22) HD3 PRO 118 - QD1 LEU 132 far 10 96 10 - 3.9-7.2 Violated in 0 structures by 0.00 A. Peak 4512 from cnoeabs.peaks (1.26, 0.59, 23.59 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 LEU 87 - QD1 LEU 132 far 0 63 0 - 9.7-12.5 QB ALA 104 - QD1 LEU 132 far 0 83 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4513 from cnoeabs.peaks (1.92, 0.59, 23.59 ppm; 3.50 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-3.2 3.2=100 HB ILE 136 + QD1 LEU 132 OK 96 96 100 100 3.3-4.3 2.5/9685=77, 2.1/9683=57...(33) HG13 ILE 83 + QD1 LEU 132 OK 87 97 90 99 3.3-5.1 2.1/10004=84...(23) HB2 PRO 118 - QD1 LEU 132 far 10 100 10 - 4.4-9.1 HB3 LEU 69 - QD1 LEU 132 far 0 85 0 - 7.2-10.6 HB2 ARG 140 - QD1 LEU 132 far 0 100 0 - 8.2-9.1 HB3 GLN 111 - QD1 LEU 132 far 0 68 0 - 8.7-10.3 HB2 LYS 86 - QD1 LEU 132 far 0 99 0 - 9.0-10.9 HB3 GLU 122 - QD1 LEU 132 far 0 89 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 4514 from cnoeabs.peaks (1.38, 0.59, 23.59 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD1 LEU 132 far 10 100 10 - 3.5-7.2 HB VAL 82 - QD1 LEU 132 far 0 99 0 - 5.2-6.7 HG LEU 116 - QD1 LEU 132 far 0 71 0 - 7.4-8.7 HB2 LEU 69 - QD1 LEU 132 far 0 99 0 - 8.5-11.2 HG2 LYS 86 - QD1 LEU 132 far 0 95 0 - 9.1-10.8 HG2 ARG 49 - QD1 LEU 132 far 0 98 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 4515 from cnoeabs.peaks (0.40, 0.59, 23.59 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 82 - QD1 LEU 132 far 0 73 0 - 5.4-7.0 HG3 LYS 123 - QD1 LEU 132 far 0 99 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 4516 from cnoeabs.peaks (0.59, 0.59, 23.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + QD1 LEU 132 OK 100 100 - 100 Peak 4518 from cnoeabs.peaks (8.04, 3.83, 58.15 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + HA GLN 133 OK 100 100 100 100 2.7-2.8 2.8=100 H THR 51 - HA GLN 133 far 0 57 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 4519 from cnoeabs.peaks (3.83, 3.83, 58.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + HA GLN 133 OK 100 100 - 100 Peak 4520 from cnoeabs.peaks (2.14, 3.83, 58.15 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 118 - HA GLN 133 far 10 99 10 - 3.4-11.2 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (2.14, 3.83, 58.15 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 118 - HA GLN 133 far 10 99 10 - 3.4-11.2 Violated in 0 structures by 0.00 A. Peak 4522 from cnoeabs.peaks (2.42, 3.83, 58.15 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.1-2.9 4.0=77, 3.5/7703=45...(26) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.3-3.9 4.0=77, 3.5/7703=45...(25) HB3 PRO 118 - HA GLN 133 far 10 100 10 - 3.2-11.5 QE MET 46 - HA GLN 133 far 0 100 0 - 6.8-12.1 HG3 GLU 131 - HA GLN 133 far 0 83 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (2.42, 3.83, 58.15 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.1-2.9 4.0=77, 3.5/7703=45...(26) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.3-3.9 4.0=77, 3.5/7703=45...(25) HB3 PRO 118 - HA GLN 133 far 10 100 10 - 3.2-11.5 QE MET 46 - HA GLN 133 far 0 100 0 - 6.8-12.1 HG3 GLU 131 - HA GLN 133 far 0 81 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 4524 from cnoeabs.peaks (6.81, 3.83, 58.15 ppm; 5.49 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 133 + HA GLN 133 OK 100 100 100 100 2.6-5.3 5.3=100 QE TYR 112 - HA GLN 133 far 11 71 15 - 6.2-12.2 HZ2 TRP 88 - HA GLN 133 far 0 90 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 4525 from cnoeabs.peaks (7.79, 3.83, 58.15 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HA GLN 133 OK 100 100 100 100 2.0-4.5 7703=100, 1.7/7695=84...(11) Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (7.69, 3.83, 58.15 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA GLN 133 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 128 - HA GLN 133 far 0 65 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4527 from cnoeabs.peaks (8.22, 3.83, 58.15 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HA GLN 133 OK 100 100 100 100 3.3-3.6 7740=100, 4635/9618=63...(25) H ARG 141 - HA GLN 133 far 0 90 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 4528 from cnoeabs.peaks (1.91, 3.83, 58.15 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 136 + HA GLN 133 OK 100 100 100 100 2.3-3.0 4602=81, 2.5/9618=63...(23) HB3 LEU 132 + HA GLN 133 OK 51 96 55 97 3.9-5.6 7680/2.8=43...(16) HB2 PRO 118 - HA GLN 133 far 5 98 5 - 4.8-11.3 HG13 ILE 83 - HA GLN 133 far 0 100 0 - 6.7-10.0 HB2 ARG 140 - HA GLN 133 far 0 92 0 - 7.2-8.4 HB3 ARG 140 - HA GLN 133 far 0 83 0 - 7.2-8.7 HB3 ARG 141 - HA GLN 133 far 0 73 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 130 + HB3 GLN 133 OK 97 100 100 97 2.8-5.3 8179/2.9=57, 7674/4.0=51...(8) * HA ASN 130 + HB2 GLN 133 OK 97 100 100 97 3.1-4.7 8179/2.9=57, 7674/4.0=51...(8) Violated in 0 structures by 0.00 A. Peak 4530 from cnoeabs.peaks (8.04, 2.14, 27.86 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: H GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-3.6 4.0=68, 7685/1.8=40...(29) * H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.8 4.0=68, 7686/1.8=40...(30) H THR 51 - HB2 GLN 133 far 0 57 0 - 7.4-11.2 H THR 51 - HB3 GLN 133 far 0 57 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 4531 from cnoeabs.peaks (3.83, 2.14, 27.86 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 118 - HB2 GLN 133 far 10 100 10 - 3.0-9.5 HD2 PRO 118 - HB3 GLN 133 far 5 100 5 - 4.6-10.2 HA THR 110 - HB2 GLN 133 far 0 83 0 - 7.1-11.2 HA THR 110 - HB3 GLN 133 far 0 83 0 - 8.4-12.0 HA3 GLY 50 - HB2 GLN 133 far 0 96 0 - 8.9-13.4 HB2 SER 127 - HB2 GLN 133 far 0 97 0 - 9.3-11.5 HB2 SER 127 - HB3 GLN 133 far 0 97 0 - 9.4-11.5 HA3 GLY 50 - HB3 GLN 133 far 0 96 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 4532 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Peak 4533 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Reference assignment not found: HB3 GLN 133 - HB2 GLN 133 Peak 4534 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 10 assignments used, quality = 1.00: * HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 100 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 100 10 - 3.5-10.7 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 6.8-9.8 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.7-10.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 10 assignments used, quality = 1.00: HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 100 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 100 10 - 3.5-10.7 HG3 GLU 131 - HB3 GLN 133 far 0 80 0 - 6.8-9.8 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 HG3 GLU 131 - HB2 GLN 133 far 0 81 0 - 7.7-10.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4537 from cnoeabs.peaks (7.79, 2.14, 27.86 ppm; 6.36 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-5.2 4.5=100 * HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 3.4-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 4538 from cnoeabs.peaks (7.69, 2.14, 27.86 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 134 + HB2 GLN 133 OK 100 100 100 100 2.7-4.2 7715/3.0=64, 4.5=63...(40) H ALA 134 + HB3 GLN 133 OK 100 100 100 100 2.7-3.9 4575/9638=64...(39) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 7.9-10.5 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HB3 GLN 133 OK 97 100 100 97 2.8-5.3 8179/2.9=57, 7674/4.0=51...(8) HA ASN 130 + HB2 GLN 133 OK 97 100 100 97 3.1-4.7 8179/2.9=57, 7674/4.0=51...(8) Violated in 0 structures by 0.00 A. Peak 4540 from cnoeabs.peaks (8.04, 2.14, 27.86 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-3.6 4.0=68, 7685/1.8=40...(30) H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.8 4.0=68, 7686/1.8=40...(30) H THR 51 - HB2 GLN 133 far 0 57 0 - 7.4-11.2 H THR 51 - HB3 GLN 133 far 0 57 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 4541 from cnoeabs.peaks (3.83, 2.14, 27.86 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 118 - HB2 GLN 133 far 10 100 10 - 3.0-9.5 HD2 PRO 118 - HB3 GLN 133 far 5 100 5 - 4.6-10.2 HA THR 110 - HB2 GLN 133 far 0 83 0 - 7.1-11.2 HA THR 110 - HB3 GLN 133 far 0 83 0 - 8.4-12.0 HA3 GLY 50 - HB2 GLN 133 far 0 96 0 - 8.9-13.4 HB2 SER 127 - HB2 GLN 133 far 0 97 0 - 9.3-11.5 HB2 SER 127 - HB3 GLN 133 far 0 97 0 - 9.4-11.5 HA3 GLY 50 - HB3 GLN 133 far 0 96 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Reference assignment not found: HB2 GLN 133 - HB3 GLN 133 Peak 4543 from cnoeabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Peak 4544 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 10 assignments used, quality = 1.00: * HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 100 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 100 10 - 3.5-10.7 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 6.8-9.8 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.7-10.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4545 from cnoeabs.peaks (2.42, 2.14, 27.86 ppm; 3.42 A): 4 out of 10 assignments used, quality = 1.00: HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 * HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 100 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 100 10 - 3.5-10.7 HG3 GLU 131 - HB3 GLN 133 far 0 81 0 - 6.8-9.8 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 HG3 GLU 131 - HB2 GLN 133 far 0 80 0 - 7.7-10.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (7.79, 2.14, 27.86 ppm; 6.37 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-5.2 4.5=100 HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 3.4-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (7.69, 2.14, 27.86 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 134 + HB3 GLN 133 OK 100 100 100 100 2.7-3.9 7715/3.0=64...(39) H ALA 134 + HB2 GLN 133 OK 100 100 100 100 2.7-4.2 7715/3.0=64, 4.5=63...(40) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 7.9-10.5 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 4549 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * H GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.6-4.6 4.5=58, 7674/8179=43...(35) H GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.0-4.4 4.5=58, 7688/1.8=34...(33) H THR 51 - HG3 GLN 47 far 3 55 5 - 5.2-6.8 H THR 51 - HG2 GLN 47 far 0 55 0 - 5.4-7.5 H THR 51 - HG2 GLN 133 far 0 57 0 - 8.1-12.8 H THR 51 - HG3 GLN 133 far 0 57 0 - 8.1-13.3 Violated in 16 structures by 0.13 A. Peak 4550 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.1-2.9 4.0=68, 7703/3.5=42...(25) * HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-3.9 4.0=68, 7703/3.5=42...(25) HD2 PRO 118 - HG2 GLN 133 far 5 100 5 - 4.3-10.9 HD2 PRO 118 - HG3 GLN 133 far 5 100 5 - 4.4-11.3 HA3 GLY 50 - HG3 GLN 47 far 0 94 0 - 5.0-8.5 HA3 GLY 50 - HG2 GLN 47 far 0 94 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 83 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 83 0 - 7.6-11.8 HB2 SER 127 - HG3 GLN 133 far 0 97 0 - 9.1-13.1 HA3 GLY 50 - HG2 GLN 133 far 0 96 0 - 9.2-13.2 HD2 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.6-13.4 HD2 PRO 118 - HG2 GLN 47 far 0 99 0 - 9.7-14.1 HB2 SER 127 - HG2 GLN 133 far 0 97 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 8 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 PRO 118 - HG2 GLN 133 far 10 99 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 5 99 5 - 4.3-12.9 HG3 PRO 118 - HG2 GLN 47 far 0 98 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 8 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG3 PRO 118 - HG2 GLN 133 far 10 99 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 5 99 5 - 4.3-12.9 HG3 PRO 118 - HG2 GLN 47 far 0 98 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Peak 4554 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Reference assignment not found: HG3 GLN 133 - HG2 GLN 133 Peak 4555 from cnoeabs.peaks (6.81, 2.42, 33.16 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.2-3.7 3.5=100 * HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.4-4.1 3.5=100 QE TYR 112 - HG3 GLN 133 far 0 71 0 - 8.8-14.6 HZ2 TRP 88 - HG3 GLN 133 far 0 90 0 - 9.4-12.8 QE TYR 112 - HG2 GLN 133 far 0 71 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 4556 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 133 + HG3 GLN 133 OK 97 100 100 97 2.2-3.7 3.5=71, 7706/1.8=37...(12) * HE22 GLN 133 + HG2 GLN 133 OK 96 100 100 96 3.4-4.1 3.5=71, 7707/1.8=37...(11) H SER 44 - HG2 GLN 47 far 3 58 5 - 4.2-7.9 H SER 44 - HG3 GLN 47 far 3 58 5 - 4.5-8.0 Violated in 11 structures by 0.09 A. Peak 4557 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 134 + HG2 GLN 133 OK 100 100 100 100 3.9-5.2 7715/4.0=50, 7718=48...(38) H ALA 134 + HG3 GLN 133 OK 100 100 100 100 3.6-4.9 7715/4.0=50, 7718=48...(37) HD21 ASN 128 - HG2 GLN 133 far 0 65 0 - 8.9-11.4 HD21 ASN 128 - HG3 GLN 133 far 0 65 0 - 9.2-11.5 Violated in 5 structures by 0.09 A. Peak 4558 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: H GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.6-4.6 4.5=58, 7674/8179=42...(35) * H GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.0-4.4 4.5=58, 7688/1.8=34...(33) H THR 51 - HG3 GLN 47 far 3 54 5 - 5.2-6.8 H THR 51 - HG2 GLN 47 far 0 54 0 - 5.4-7.5 H THR 51 - HG2 GLN 133 far 0 57 0 - 8.1-12.8 H THR 51 - HG3 GLN 133 far 0 57 0 - 8.1-13.3 Violated in 16 structures by 0.13 A. Peak 4559 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 2 out of 13 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.1-2.9 4.0=68, 7703/3.5=42...(25) HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-3.9 4.0=68, 7703/3.5=42...(25) HD2 PRO 118 - HG3 GLN 133 far 5 100 5 - 4.4-11.3 HD2 PRO 118 - HG2 GLN 133 far 5 100 5 - 4.3-10.9 HA3 GLY 50 - HG3 GLN 47 far 0 93 0 - 5.0-8.5 HA3 GLY 50 - HG2 GLN 47 far 0 93 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 83 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 83 0 - 7.6-11.8 HB2 SER 127 - HG3 GLN 133 far 0 97 0 - 9.1-13.1 HA3 GLY 50 - HG2 GLN 133 far 0 96 0 - 9.2-13.2 HD2 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.6-13.4 HD2 PRO 118 - HG2 GLN 47 far 0 98 0 - 9.7-14.1 HB2 SER 127 - HG2 GLN 133 far 0 97 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 8 assignments used, quality = 1.00: * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 PRO 118 - HG2 GLN 133 far 10 99 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 5 99 5 - 4.3-12.9 HG3 PRO 118 - HG2 GLN 47 far 0 97 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (2.14, 2.42, 33.16 ppm; 3.08 A): 4 out of 8 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 PRO 118 - HG2 GLN 133 far 10 99 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 5 99 5 - 4.3-12.9 HG3 PRO 118 - HG2 GLN 47 far 0 97 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Reference assignment not found: HG2 GLN 133 - HG3 GLN 133 Peak 4563 from cnoeabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 Peak 4564 from cnoeabs.peaks (6.81, 2.42, 33.16 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.2-3.7 3.5=100 HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.4-4.1 3.5=100 QE TYR 112 - HG3 GLN 133 far 0 71 0 - 8.8-14.6 HZ2 TRP 88 - HG3 GLN 133 far 0 90 0 - 9.4-12.8 QE TYR 112 - HG2 GLN 133 far 0 71 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 4565 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 133 + HG3 GLN 133 OK 97 100 100 97 2.2-3.7 3.5=71, 7706/1.8=37...(12) HE22 GLN 133 + HG2 GLN 133 OK 96 100 100 96 3.4-4.1 3.5=71, 7707/1.8=37...(11) H SER 44 - HG2 GLN 47 far 3 57 5 - 4.2-7.9 H SER 44 - HG3 GLN 47 far 3 57 5 - 4.5-8.0 Violated in 11 structures by 0.09 A. Peak 4566 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: H ALA 134 + HG2 GLN 133 OK 100 100 100 100 3.9-5.2 7715/4.0=50, 7719=48...(38) * H ALA 134 + HG3 GLN 133 OK 100 100 100 100 3.6-4.9 7715/4.0=50, 7719=48...(37) HD21 ASN 128 - HG2 GLN 133 far 0 65 0 - 8.9-11.4 HD21 ASN 128 - HG3 GLN 133 far 0 65 0 - 9.2-11.5 Violated in 5 structures by 0.09 A. Peak 4567 from cnoeabs.peaks (7.69, 4.21, 54.36 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + HA ALA 134 OK 100 100 100 100 2.8-2.8 2.8=100 HD21 ASN 128 - HA ALA 134 far 0 65 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 4568 from cnoeabs.peaks (4.21, 4.21, 54.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + HA ALA 134 OK 100 100 - 100 Peak 4569 from cnoeabs.peaks (1.48, 4.21, 54.36 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + HA ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 114 - HA ALA 134 far 0 95 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (7.85, 4.21, 54.36 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + HA ALA 134 OK 100 100 100 100 3.6-3.6 3.6=99, 4578/2.1=84...(18) Violated in 19 structures by 0.01 A. Peak 4571 from cnoeabs.peaks (8.45, 4.21, 54.36 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ALA 134 OK 100 100 100 100 3.4-4.0 7756=88, 7768/4573=62...(16) Violated in 3 structures by 0.02 A. Peak 4572 from cnoeabs.peaks (2.69, 4.21, 54.36 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HA ALA 134 OK 100 100 100 100 2.8-3.5 4651=100, 1.8/4573=79...(11) HB2 ASN 84 - HA ALA 134 far 0 83 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4573 from cnoeabs.peaks (2.74, 4.21, 54.36 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + HA ALA 134 OK 100 100 100 100 2.7-4.3 4657=96, 1.8/4651=72...(12) HG3 MET 113 - HA ALA 134 far 0 100 0 - 7.9-10.5 HE2 LYS 114 - HA ALA 134 far 0 95 0 - 8.7-16.0 Violated in 7 structures by 0.14 A. Peak 4574 from cnoeabs.peaks (4.14, 1.48, 17.84 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + QB ALA 134 OK 100 100 100 100 2.4-3.2 4439=97, 7711/4575=42...(11) Violated in 2 structures by 0.01 A. Peak 4575 from cnoeabs.peaks (7.69, 1.48, 17.84 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + QB ALA 134 OK 100 100 100 100 2.0-2.2 7723=100, 7724/4578=35...(22) HD21 ASN 128 - QB ALA 134 far 0 65 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 4576 from cnoeabs.peaks (4.21, 1.48, 17.84 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4577 from cnoeabs.peaks (1.48, 1.48, 17.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + QB ALA 134 OK 100 100 - 100 Peak 4578 from cnoeabs.peaks (7.85, 1.48, 17.84 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + QB ALA 134 OK 100 100 100 100 2.4-2.6 7733=95, 7724/4575=50...(20) H TYR 119 - QB ALA 134 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 4579 from cnoeabs.peaks (7.85, 4.26, 54.53 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 135 + HA ALA 135 OK 100 100 100 100 2.8-2.9 2.8=100 H LEU 26 - HA LEU 95 far 3 54 5 - 4.5-11.4 H TRP 17 - HA LEU 95 far 0 75 0 - 7.4-22.0 H THR 110 - HA LEU 95 far 0 45 0 - 8.3-18.2 H THR 110 - HA ALA 135 far 0 60 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4580 from cnoeabs.peaks (4.26, 4.26, 54.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 135 + HA ALA 135 OK 100 100 - 100 HA LEU 95 + HA LEU 95 OK 80 80 - 100 Peak 4581 from cnoeabs.peaks (1.52, 4.26, 54.53 ppm; 2.59 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 135 + HA ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 - HA LEU 95 far 4 86 5 - 3.5-9.9 HG3 PRO 57 - HA LEU 95 far 0 84 0 - 5.8-14.2 HD2 LYS 76 - HA LEU 95 far 0 82 0 - 7.4-15.3 HG3 LYS 76 - HA LEU 95 far 0 85 0 - 7.6-13.8 HG3 LYS 85 - HA ALA 135 far 0 100 0 - 7.8-12.1 HG2 LYS 93 - HA LEU 95 far 0 85 0 - 8.2-9.6 HB3 LEU 79 - HA ALA 135 far 0 65 0 - 8.7-11.7 HB3 LEU 79 - HA LEU 95 far 0 50 0 - 9.5-18.7 HG2 LYS 34 - HA LEU 95 far 0 56 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (8.22, 4.26, 54.53 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 136 + HA ALA 135 OK 100 100 100 100 3.4-3.5 3.6=100 H THR 74 - HA LEU 95 far 0 84 0 - 7.1-13.4 H ARG 141 - HA ALA 135 far 0 90 0 - 7.6-9.1 H GLU 142 - HA ALA 135 far 0 71 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (8.14, 4.26, 54.53 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * H SER 138 + HA ALA 135 OK 100 100 100 100 3.7-4.4 7776/7758=71, 7773=49...(16) H TYR 115 - HA LEU 95 far 0 58 0 - 7.2-18.0 H THR 107 - HA LEU 95 far 0 83 0 - 8.7-15.5 H HIS 14 - HA LEU 95 far 0 84 0 - 9.7-20.8 Violated in 1 structures by 0.00 A. Peak 4584 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 3 out of 10 assignments used, quality = 1.00: HB3 SER 138 + HA ALA 135 OK 98 100 100 98 3.0-4.6 9721/2.1=71...(13) * HB2 SER 138 + HA ALA 135 OK 88 100 95 92 3.5-5.8 ~9721=47, 4.0/4583=39...(12) HA LEU 69 + HA LEU 95 OK 26 86 40 76 3.2-9.3 9066/4.0=43, 8468/3.9=17...(12) HA GLU 81 - HA ALA 135 far 0 73 0 - 6.5-9.9 HA VAL 63 - HA LEU 95 far 0 47 0 - 7.0-13.0 HB THR 107 - HA LEU 95 far 0 67 0 - 7.3-14.7 HA MET 113 - HA LEU 95 far 0 86 0 - 8.7-18.7 HB3 SER 127 - HA ALA 135 far 0 97 0 - 9.4-12.7 HA MET 113 - HA ALA 135 far 0 100 0 - 9.4-12.8 HA LYS 114 - HA ALA 135 far 0 100 0 - 9.8-15.2 Violated in 1 structures by 0.01 A. Peak 4585 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 3 out of 10 assignments used, quality = 1.00: * HB3 SER 138 + HA ALA 135 OK 98 100 100 98 3.0-4.6 9721/2.1=71...(13) HB2 SER 138 + HA ALA 135 OK 88 100 95 92 3.5-5.8 ~9721=47, 4.0/4583=39...(12) HA LEU 69 + HA LEU 95 OK 26 86 40 76 3.2-9.3 9066/4.0=43, 8468/3.9=17...(12) HA GLU 81 - HA ALA 135 far 0 73 0 - 6.5-9.9 HA VAL 63 - HA LEU 95 far 0 47 0 - 7.0-13.0 HB THR 107 - HA LEU 95 far 0 67 0 - 7.3-14.7 HA MET 113 - HA LEU 95 far 0 86 0 - 8.7-18.7 HB3 SER 127 - HA ALA 135 far 0 97 0 - 9.4-12.7 HA MET 113 - HA ALA 135 far 0 100 0 - 9.4-12.8 HA LYS 114 - HA ALA 135 far 0 100 0 - 9.8-15.2 Violated in 1 structures by 0.01 A. Peak 4586 from cnoeabs.peaks (4.08, 1.52, 18.21 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QB ALA 135 OK 100 100 100 100 2.9-3.5 4511/9628=55, 4477=51...(18) HD3 PRO 118 - QB ALA 135 far 0 96 0 - 7.0-10.5 Violated in 1 structures by 0.01 A. Peak 4587 from cnoeabs.peaks (7.85, 1.52, 18.21 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.2 7735=92, 7743/7745=36...(21) H THR 110 - QB ALA 135 far 0 60 0 - 7.3-9.3 H TYR 119 - QB ALA 135 far 0 100 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 4588 from cnoeabs.peaks (4.26, 1.52, 18.21 ppm; 2.65 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 138 - QB ALA 135 far 0 100 0 - 6.6-7.3 HA PRO 118 - QB ALA 135 far 0 85 0 - 6.6-10.4 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 6.9-9.1 HA ARG 140 - QB ALA 135 far 0 92 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (1.52, 1.52, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 135 + QB ALA 135 OK 100 100 - 100 Peak 4590 from cnoeabs.peaks (8.22, 1.52, 18.21 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 136 + QB ALA 135 OK 100 100 100 100 2.7-3.0 7745=100, 7743/4587=55...(24) H ARG 141 - QB ALA 135 far 0 90 0 - 7.7-8.8 H GLU 142 - QB ALA 135 far 0 71 0 - 8.9-10.3 H THR 74 - QB ALA 135 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (8.22, 3.71, 64.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HA ILE 136 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 141 - HA ILE 136 far 0 90 0 - 6.2-6.7 H GLU 142 - HA ILE 136 far 0 71 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (3.71, 3.71, 64.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HA ILE 136 OK 100 100 - 100 Peak 4593 from cnoeabs.peaks (1.91, 3.71, 64.37 ppm; 3.43 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HG13 ILE 83 + HA ILE 136 OK 42 100 45 94 3.8-7.2 1.8/9692=42...(22) HB2 ARG 140 - HA ILE 136 far 5 92 5 - 4.9-6.7 HB3 ARG 140 - HA ILE 136 far 0 83 0 - 5.9-6.8 HB3 LEU 132 - HA ILE 136 far 0 96 0 - 6.9-9.1 HB3 ARG 141 - HA ILE 136 far 0 73 0 - 7.6-8.5 HB2 LYS 86 - HA ILE 136 far 0 100 0 - 8.1-13.3 HB2 PRO 118 - HA ILE 136 far 0 98 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (0.88, 3.71, 64.37 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.5 4612=97, 4617/4636=47...(33) QG2 ILE 83 + HA ILE 136 OK 51 65 90 86 1.7-5.1 3.2/9692=21, 10658=18...(22) QG2 VAL 80 - HA ILE 136 far 0 97 0 - 6.4-7.6 QG1 VAL 53 - HA ILE 136 far 0 76 0 - 8.8-15.3 Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (0.99, 3.71, 64.37 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 136 + HA ILE 136 OK 100 100 100 100 2.2-2.9 4620=75, 2.3/4612=71...(23) QD2 LEU 69 - HA ILE 136 far 0 85 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 4596 from cnoeabs.peaks (1.65, 3.71, 64.37 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 2.5-3.7 2.3/4612=73, 1.8/4595=72...(27) HG2 ARG 140 + HA ILE 136 OK 98 100 100 98 3.5-4.5 11574/4612=40, ~11575=25...(37) HB2 ARG 145 - HA ILE 136 far 5 92 5 - 3.0-16.3 HB2 LYS 114 - HA ILE 136 far 0 100 0 - 7.0-13.0 HG3 ARG 141 - HA ILE 136 far 0 60 0 - 7.9-10.8 Violated in 1 structures by 0.01 A. Peak 4597 from cnoeabs.peaks (0.76, 3.71, 64.37 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 2.7-4.0 4636=100, 4617/4612=73...(28) QD1 LEU 79 - HA ILE 136 far 0 71 0 - 5.4-7.4 QD2 LEU 108 - HA ILE 136 far 0 68 0 - 7.0-11.2 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 7.8-11.6 QG2 VAL 73 - HA ILE 136 far 0 100 0 - 8.2-10.2 Violated in 17 structures by 0.32 A. Peak 4598 from cnoeabs.peaks (8.45, 3.71, 64.37 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ILE 136 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (7.93, 3.71, 64.37 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + HA ILE 136 OK 100 100 100 100 3.2-3.6 7787=100, 9727/4612=61...(19) H ILE 83 - HA ILE 136 far 0 65 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (2.82, 3.71, 64.37 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 2.6-4.6 4687=81, 1.8/4695=62...(21) HB3 ASN 139 + HA ILE 136 OK 85 85 100 100 2.5-5.0 1.8/4687=70, 4.0/7787=54...(20) HE3 LYS 114 - HA ILE 136 far 10 100 10 - 3.7-13.6 Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (2.80, 3.71, 64.37 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASN 139 + HA ILE 136 OK 100 100 100 100 2.5-5.0 1.8/4687=65, 4695=61...(20) HB2 ASN 139 + HA ILE 136 OK 84 85 100 99 2.6-4.6 1.8/4695=57, 4687=57...(21) HE3 LYS 114 - HA ILE 136 far 9 90 10 - 3.7-13.6 HB3 ASN 84 - HA ILE 136 far 0 76 0 - 7.4-11.2 HG3 GLN 111 - HA ILE 136 far 0 73 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (3.83, 1.91, 37.90 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + HB ILE 136 OK 100 100 100 100 2.3-3.0 9618/2.5=71, 9617/2.1=70...(23) HA THR 110 - HB ILE 136 far 12 83 15 - 4.6-7.2 HD2 PRO 118 - HB ILE 136 far 5 100 5 - 4.8-11.3 HB2 SER 127 - HB ILE 136 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (8.22, 1.91, 37.90 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HB ILE 136 OK 100 100 100 100 2.3-2.7 7747=100, 4611/2.1=67...(46) H ARG 141 - HB ILE 136 far 0 90 0 - 7.0-7.9 H GLU 142 - HB ILE 136 far 0 71 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 4604 from cnoeabs.peaks (3.71, 1.91, 37.90 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 107 - HB ILE 136 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (1.91, 1.91, 37.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 136 + HB ILE 136 OK 100 100 - 100 Peak 4606 from cnoeabs.peaks (0.88, 1.91, 37.90 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 83 + HB ILE 136 OK 27 65 45 93 3.6-6.7 4638/2.5=17...(33) QG2 VAL 80 - HB ILE 136 far 0 97 0 - 5.8-7.2 QG1 VAL 53 - HB ILE 136 far 0 76 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (0.99, 1.91, 37.90 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 136 + HB ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 QD2 LEU 69 - HB ILE 136 far 0 85 0 - 8.7-12.0 QD1 LEU 116 - HB ILE 136 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4608 from cnoeabs.peaks (1.65, 1.91, 37.90 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 140 + HB ILE 136 OK 95 100 95 100 3.1-5.2 11574/2.1=61, ~11575=43...(37) HB2 ARG 145 - HB ILE 136 far 5 92 5 - 5.1-15.6 HB2 LYS 114 - HB ILE 136 far 0 100 0 - 7.4-11.0 HG3 ARG 141 - HB ILE 136 far 0 60 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (0.76, 1.91, 37.90 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + HB ILE 136 OK 100 100 100 100 2.0-2.4 2.5=100 QD1 LEU 79 - HB ILE 136 far 0 71 0 - 5.9-7.9 QD2 LEU 108 - HB ILE 136 far 0 68 0 - 8.4-12.3 QG2 VAL 73 - HB ILE 136 far 0 100 0 - 8.8-11.1 QD1 LEU 108 - HB ILE 136 far 0 97 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (8.45, 1.91, 37.90 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HB ILE 136 OK 100 100 100 100 2.4-2.7 7761=100, 4618/2.1=71...(39) Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (8.22, 0.88, 16.73 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QG2 ILE 136 OK 100 100 100 100 3.7-3.8 7748=70, 7747/2.1=69...(44) H ARG 141 - QG2 ILE 136 far 0 90 0 - 5.1-5.5 H GLU 142 - QG2 ILE 136 far 0 71 0 - 6.2-7.8 Violated in 20 structures by 0.52 A. Peak 4612 from cnoeabs.peaks (3.71, 0.88, 16.73 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.3-2.5 3.2=73, 4636/4617=49...(33) HA THR 107 - QG2 ILE 136 far 0 100 0 - 6.0-9.0 HA LEU 108 - QG2 ILE 136 far 0 93 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.91, 0.88, 16.73 ppm; 2.69 A): 3 out of 12 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 + QG2 ILE 136 OK 85 92 100 92 3.2-4.0 2.9/11575=27...(46) HB3 ARG 140 + QG2 ILE 136 OK 75 83 100 90 3.8-4.1 2.9/11575=27...(41) HG13 ILE 83 - QG2 ILE 136 far 5 100 5 - 3.9-7.8 HB3 LEU 132 - QG2 ILE 136 far 0 96 0 - 5.6-7.8 HB3 ARG 141 - QG2 ILE 136 far 0 73 0 - 6.6-7.3 HB2 PRO 118 - QG2 ILE 136 far 0 98 0 - 7.7-12.3 HB3 GLN 111 - QG2 ILE 136 far 0 93 0 - 7.9-9.8 HB2 LYS 86 - QG2 ILE 136 far 0 100 0 - 8.3-13.1 HG2 PRO 52 - QG2 ILE 136 far 0 68 0 - 9.1-14.8 HB3 PRO 52 - QG2 ILE 136 far 0 71 0 - 9.7-14.9 HB3 LEU 69 - QG2 ILE 136 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (0.88, 0.88, 16.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 136 + QG2 ILE 136 OK 100 100 - 100 Peak 4615 from cnoeabs.peaks (0.99, 0.88, 16.73 ppm; 2.81 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-3.2 2.3=100 QD2 LEU 69 - QG2 ILE 136 far 0 85 0 - 6.7-9.2 QD1 LEU 116 - QG2 ILE 136 far 0 100 0 - 7.5-9.8 QD2 LEU 116 - QG2 ILE 136 far 0 87 0 - 8.4-10.6 Violated in 15 structures by 0.20 A. Peak 4616 from cnoeabs.peaks (1.65, 0.88, 16.73 ppm; 3.11 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 1.9-3.1 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 99 100 100 99 1.8-2.6 1.8/11575=49, 11574=43...(45) HB2 ARG 145 - QG2 ILE 136 far 9 92 10 - 2.5-12.4 HB2 LYS 114 - QG2 ILE 136 far 5 100 5 - 4.2-8.7 HG3 ARG 141 - QG2 ILE 136 far 0 60 0 - 6.8-9.2 HB2 LEU 95 - QG2 ILE 136 far 0 96 0 - 8.9-17.9 HB2 PRO 57 - QG2 ILE 136 far 0 100 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (0.76, 0.88, 16.73 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 136 + QG2 ILE 136 OK 100 100 100 100 1.9-3.2 4638=75, 4636/4612=32...(40) QD1 LEU 79 - QG2 ILE 136 far 0 71 0 - 5.5-6.8 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 6.1-10.0 QD2 LEU 108 - QG2 ILE 136 far 0 68 0 - 6.2-9.5 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 7.3-9.2 QD2 LEU 95 - QG2 ILE 136 far 0 81 0 - 9.3-14.3 Violated in 13 structures by 0.19 A. Peak 4618 from cnoeabs.peaks (8.45, 0.88, 16.73 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + QG2 ILE 136 OK 100 100 100 100 2.9-3.6 7762=84, 7761/2.1=70...(42) Violated in 12 structures by 0.07 A. Peak 4619 from cnoeabs.peaks (8.22, 0.99, 28.66 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-3.9 7749=100, 7750/1.8=87...(35) H ARG 141 - HG12 ILE 136 far 0 90 0 - 8.2-9.1 H GLU 142 - HG12 ILE 136 far 0 71 0 - 9.9-11.2 Violated in 1 structures by 0.01 A. Peak 4620 from cnoeabs.peaks (3.71, 0.99, 28.66 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-2.9 4595=100, 4612/2.3=81...(24) HA THR 107 - HG12 ILE 136 far 0 100 0 - 8.1-11.6 HA LEU 108 - HG12 ILE 136 far 0 93 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (1.91, 0.99, 28.66 ppm; 3.88 A): 2 out of 9 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 HG13 ILE 83 + HG12 ILE 136 OK 80 100 80 100 2.8-7.0 2.1/10021=69, ~10003=51...(31) HB3 LEU 132 - HG12 ILE 136 far 5 96 5 - 5.1-7.7 HB2 ARG 140 - HG12 ILE 136 far 0 92 0 - 6.4-8.4 HB3 ARG 140 - HG12 ILE 136 far 0 83 0 - 6.9-8.4 HB2 PRO 118 - HG12 ILE 136 far 0 98 0 - 7.7-13.9 HB2 LYS 86 - HG12 ILE 136 far 0 100 0 - 8.8-14.0 HB3 ARG 141 - HG12 ILE 136 far 0 73 0 - 9.8-10.9 HB3 GLN 111 - HG12 ILE 136 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (0.88, 0.99, 28.66 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-3.2 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 61 65 95 99 1.8-5.8 3.1/10021=42...(29) QG2 VAL 80 - HG12 ILE 136 far 10 97 10 - 4.7-6.4 QG1 VAL 53 - HG12 ILE 136 far 0 76 0 - 7.3-14.0 QD1 LEU 64 - HG12 ILE 136 far 0 76 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 4623 from cnoeabs.peaks (0.99, 0.99, 28.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG12 ILE 136 OK 100 100 - 100 Peak 4624 from cnoeabs.peaks (1.65, 0.99, 28.66 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG12 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG12 ILE 136 far 5 100 5 - 4.5-6.2 HB2 ARG 145 - HG12 ILE 136 far 5 92 5 - 4.6-17.8 HB2 LYS 114 - HG12 ILE 136 far 0 100 0 - 6.6-11.6 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (0.76, 0.99, 28.66 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG12 ILE 136 poor 14 71 40 51 4.0-6.0 ~9685=11, 10420/10342=11...(14) QD2 LEU 108 - HG12 ILE 136 far 0 68 0 - 6.5-10.5 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 6.9-9.0 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 7.2-10.8 QG2 THR 74 - HG12 ILE 136 far 0 65 0 - 9.5-12.4 QD2 LEU 95 - HG12 ILE 136 far 0 81 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (8.45, 0.99, 28.66 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HG12 ILE 136 OK 100 100 100 100 4.2-5.1 7763=100, 4618/2.3=98...(32) Violated in 1 structures by 0.01 A. Peak 4627 from cnoeabs.peaks (8.22, 1.65, 28.66 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.9-4.1 7750=100, 7749/1.8=79...(35) H MET 11 - HD3 LYS 93 far 0 91 0 - 7.8-25.4 H THR 74 - HD3 LYS 93 far 0 93 0 - 8.4-15.9 H ARG 141 - HG13 ILE 136 far 0 90 0 - 8.4-9.1 H GLU 142 - HG13 ILE 136 far 0 71 0 - 9.2-11.7 H THR 102 - HD3 LYS 93 far 0 57 0 - 10.0-19.2 Violated in 18 structures by 0.32 A. Peak 4628 from cnoeabs.peaks (3.71, 1.65, 28.66 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.5-3.7 3.7=94, 4595/1.8=83...(29) HA ILE 91 + HD3 LYS 93 OK 20 93 35 62 3.3-9.1 7082/3078=28...(10) HA THR 107 - HG13 ILE 136 far 0 100 0 - 6.8-12.2 HA LEU 108 - HG13 ILE 136 far 0 93 0 - 7.8-10.9 HA LEU 108 - HD3 LYS 93 far 0 85 0 - 9.9-15.0 Violated in 1 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (1.91, 1.65, 28.66 ppm; 3.32 A): 3 out of 29 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 93 + HD3 LYS 93 OK 72 72 100 100 2.0-4.0 3.4=89, 2.9/3052=63...(74) HG13 ILE 83 + HG13 ILE 136 OK 54 100 55 99 2.6-7.3 2.1/10023=57...(26) QE MET 68 - HD3 LYS 93 far 9 93 10 - 4.2-10.5 HB3 ARG 89 - HD3 LYS 93 far 9 88 10 - 2.6-11.1 HB2 ARG 89 - HD3 LYS 93 far 7 72 10 - 3.8-11.1 HB3 LEU 132 - HG13 ILE 136 far 5 96 5 - 4.6-7.7 HB2 MET 59 - HD3 LYS 93 far 0 92 0 - 5.3-14.8 HG3 PRO 12 - HD3 LYS 93 far 0 89 0 - 5.8-26.1 HB2 LYS 24 - HD3 LYS 93 far 0 88 0 - 5.8-22.4 HG2 PRO 12 - HD3 LYS 93 far 0 85 0 - 6.1-24.3 HB ILE 101 - HD3 LYS 93 far 0 89 0 - 6.7-17.9 HB2 ARG 140 - HG13 ILE 136 far 0 92 0 - 6.9-7.7 HB2 PRO 118 - HG13 ILE 136 far 0 98 0 - 6.9-13.8 HG2 PRO 52 - HD3 LYS 48 far 0 30 0 - 7.0-11.5 HB3 ARG 140 - HG13 ILE 136 far 0 83 0 - 7.2-8.3 HG2 PRO 52 - HD2 LYS 48 far 0 47 0 - 7.2-11.3 HB2 GLN 62 - HD3 LYS 93 far 0 85 0 - 7.2-14.8 HB3 PRO 52 - HD2 LYS 48 far 0 49 0 - 7.3-11.6 HB2 PRO 118 - HD2 LYS 48 far 0 75 0 - 7.3-14.7 HB3 PRO 52 - HD3 LYS 48 far 0 32 0 - 7.5-11.3 HB2 PRO 118 - HD3 LYS 48 far 0 51 0 - 8.0-14.5 HB3 LEU 69 - HD3 LYS 93 far 0 92 0 - 8.2-14.0 HB3 GLU 122 - HD3 LYS 48 far 0 26 0 - 8.5-13.8 HB2 LYS 86 - HG13 ILE 136 far 0 100 0 - 8.6-14.9 HB3 GLN 111 - HG13 ILE 136 far 0 93 0 - 8.6-12.5 HB3 GLU 122 - HD2 LYS 48 far 0 41 0 - 9.3-14.4 HB3 LEU 69 - HG13 ILE 136 far 0 99 0 - 9.9-12.9 HB2 LYS 86 - HD3 LYS 93 far 0 94 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 4630 from cnoeabs.peaks (0.88, 1.65, 28.66 ppm; 3.41 A): 2 out of 15 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.9-3.1 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 61 65 95 99 2.6-6.2 3.1/10023=47...(30) QD1 LEU 97 - HD3 LYS 93 poor 19 94 20 - 4.0-8.8 QD1 ILE 101 - HD3 LYS 93 far 9 94 10 - 3.9-13.5 QG2 VAL 80 - HG13 ILE 136 far 0 97 0 - 5.0-7.2 QD1 LEU 64 - HD3 LYS 93 far 0 67 0 - 6.8-11.0 QG1 VAL 53 - HD2 LYS 48 far 0 53 0 - 7.1-11.1 QG1 VAL 53 - HD3 LYS 48 far 0 35 0 - 7.1-11.4 QG1 VAL 63 - HD3 LYS 93 far 0 65 0 - 7.3-14.2 QG2 ILE 101 - HD3 LYS 93 far 0 95 0 - 7.3-14.3 QG1 VAL 53 - HG13 ILE 136 far 0 76 0 - 7.6-13.1 HB3 LEU 42 - HD2 LYS 48 far 0 69 0 - 8.4-11.3 QG2 ILE 56 - HD3 LYS 93 far 0 80 0 - 8.6-13.9 QD1 LEU 64 - HG13 ILE 136 far 0 76 0 - 8.6-12.0 HB3 LEU 42 - HD3 LYS 48 far 0 46 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (0.99, 1.65, 28.66 ppm; 3.14 A): 1 out of 10 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 - HD3 LYS 93 far 0 52 0 - 5.8-10.8 QD2 LEU 69 - HG13 ILE 136 far 0 85 0 - 6.7-10.1 QD2 LEU 116 - HD3 LYS 48 far 0 42 0 - 7.4-12.1 QD2 LEU 69 - HD3 LYS 93 far 0 76 0 - 7.5-13.5 QD1 LEU 116 - HG13 ILE 136 far 0 100 0 - 7.9-10.1 QD2 LEU 116 - HD2 LYS 48 far 0 62 0 - 8.4-12.7 QD1 LEU 116 - HD3 LYS 48 far 0 55 0 - 9.0-13.9 QD2 LEU 116 - HG13 ILE 136 far 0 87 0 - 9.0-11.2 QD1 LEU 116 - HD3 LYS 93 far 0 95 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (1.65, 1.65, 28.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG13 ILE 136 OK 100 100 - 100 HD3 LYS 93 + HD3 LYS 93 OK 94 94 - 100 HD2 LYS 48 + HD2 LYS 48 OK 71 71 - 100 HD3 LYS 48 + HD3 LYS 48 OK 40 40 - 100 Peak 4633 from cnoeabs.peaks (0.76, 1.65, 28.66 ppm; 3.22 A): 1 out of 15 assignments used, quality = 1.00: * QD1 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HD3 LYS 93 poor 19 93 20 - 2.1-9.8 QD1 LEU 79 - HG13 ILE 136 poor 18 71 25 - 4.4-6.2 QD1 LEU 72 - HD3 LYS 93 poor 13 95 40 35 2.5-9.3 10173/3063=20...(6) QD2 LEU 95 - HD3 LYS 93 far 11 72 15 - 4.2-9.2 QD1 LEU 108 - HD3 LYS 93 far 4 90 5 - 4.7-10.8 QD2 LEU 108 - HD3 LYS 93 far 0 60 0 - 5.5-12.4 QD2 LEU 108 - HG13 ILE 136 far 0 68 0 - 6.1-10.7 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 6.6-11.7 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 6.6-8.9 QG2 VAL 73 - HD3 LYS 93 far 0 95 0 - 6.8-11.8 QG2 THR 74 - HD3 LYS 93 far 0 57 0 - 8.6-16.5 QD1 LEU 79 - HD3 LYS 93 far 0 62 0 - 9.5-15.9 QD2 LEU 95 - HG13 ILE 136 far 0 81 0 - 9.5-15.8 QG2 THR 74 - HG13 ILE 136 far 0 65 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 4634 from cnoeabs.peaks (8.45, 1.65, 28.66 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 137 + HG13 ILE 136 OK 100 100 100 100 3.9-5.2 4618/2.3=91, 7765/2.1=87...(34) H LYS 61 - HD3 LYS 93 far 0 62 0 - 9.6-17.6 Violated in 18 structures by 0.56 A. Peak 4635 from cnoeabs.peaks (8.22, 0.76, 13.00 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 136 + QD1 ILE 136 OK 100 100 100 100 1.6-3.7 7751=95, 7750/2.1=68...(46) H ARG 141 - QD1 ILE 136 far 0 90 0 - 7.8-8.4 H GLU 142 - QD1 ILE 136 far 0 71 0 - 9.2-10.6 H THR 74 - QD1 ILE 136 far 0 100 0 - 9.5-11.2 Violated in 2 structures by 0.04 A. Peak 4636 from cnoeabs.peaks (3.71, 0.76, 13.00 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.7-4.0 4597=100, 4612/4617=69...(28) HA LEU 108 - QD1 ILE 136 far 0 93 0 - 6.4-10.1 HA THR 107 - QD1 ILE 136 far 0 100 0 - 6.8-10.4 Violated in 18 structures by 0.43 A. Peak 4637 from cnoeabs.peaks (1.91, 0.76, 13.00 ppm; 2.96 A): 3 out of 11 assignments used, quality = 1.00: * HB ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.0-2.4 2.5=100 HB3 LEU 132 + QD1 ILE 136 OK 85 96 90 99 2.9-4.6 3.2/9685=46...(30) HG13 ILE 83 + QD1 ILE 136 OK 34 100 35 97 3.1-6.7 ~10003=25, ~10023=25...(33) HB2 PRO 118 - QD1 ILE 136 far 0 98 0 - 4.6-9.7 HB2 ARG 140 - QD1 ILE 136 far 0 92 0 - 6.4-7.0 HB3 ARG 140 - QD1 ILE 136 far 0 83 0 - 6.7-7.6 HB3 GLN 111 - QD1 ILE 136 far 0 93 0 - 7.2-9.9 HB3 LEU 69 - QD1 ILE 136 far 0 99 0 - 8.5-11.5 HB3 ARG 141 - QD1 ILE 136 far 0 73 0 - 8.8-10.1 HB2 LYS 86 - QD1 ILE 136 far 0 100 0 - 8.9-12.9 HB3 GLU 122 - QD1 ILE 136 far 0 60 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (0.88, 0.76, 13.00 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 1.9-3.2 4617=100, 4612/4636=32...(40) QG2 ILE 83 + QD1 ILE 136 OK 36 65 65 84 2.9-5.5 10319/9689=16...(23) QG2 VAL 80 - QD1 ILE 136 far 10 97 10 - 3.4-4.9 QG1 VAL 53 - QD1 ILE 136 far 0 76 0 - 6.5-11.7 QD1 LEU 64 - QD1 ILE 136 far 0 76 0 - 7.4-10.5 QD1 LEU 97 - QD1 ILE 136 far 0 100 0 - 9.1-13.9 QG2 ILE 101 - QD1 ILE 136 far 0 100 0 - 9.5-15.4 QG2 ILE 56 - QD1 ILE 136 far 0 89 0 - 9.7-12.6 Violated in 12 structures by 0.12 A. Peak 4639 from cnoeabs.peaks (0.99, 0.76, 13.00 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 - QD1 ILE 136 far 0 85 0 - 5.1-8.5 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 6.2-8.3 QD2 LEU 116 - QD1 ILE 136 far 0 87 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (1.65, 0.76, 13.00 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 140 - QD1 ILE 136 far 0 100 0 - 4.6-5.9 HB2 ARG 145 - QD1 ILE 136 far 0 92 0 - 5.5-14.8 HB2 LYS 114 - QD1 ILE 136 far 0 100 0 - 5.8-8.7 HB2 LEU 95 - QD1 ILE 136 far 0 96 0 - 8.8-16.3 HG3 ARG 141 - QD1 ILE 136 far 0 60 0 - 9.1-12.0 HG2 ARG 124 - QD1 ILE 136 far 0 98 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (0.76, 0.76, 13.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 136 + QD1 ILE 136 OK 100 100 - 100 Peak 4642 from cnoeabs.peaks (8.45, 0.76, 13.00 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + QD1 ILE 136 OK 100 100 100 100 3.1-4.6 7765=100, 7761/2.5=81...(40) Violated in 17 structures by 0.21 A. Peak 4643 from cnoeabs.peaks (8.45, 4.46, 56.38 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HA ASP 137 OK 100 100 100 100 2.6-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4644 from cnoeabs.peaks (4.46, 4.46, 56.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HA ASP 137 OK 100 100 - 100 Peak 4645 from cnoeabs.peaks (2.69, 4.46, 56.38 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HA ASP 137 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (2.74, 4.46, 56.38 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + HA ASP 137 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 - HA ASP 137 far 0 95 0 - 6.2-13.6 HG3 MET 113 - HA ASP 137 far 0 100 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 4647 from cnoeabs.peaks (8.14, 4.46, 56.38 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HA ASP 137 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4648 from cnoeabs.peaks (7.99, 4.46, 56.38 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HA ASP 137 OK 100 100 100 100 3.1-3.3 7814=100, 7824/4712=100...(17) H ARG 145 - HA ASP 137 lone 2 93 30 8 6.9-13.0 7799/7789=5 H THR 51 - HA ASP 137 far 0 83 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (1.93, 4.46, 56.38 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.2-3.8 4712=100, 7824/7814=68...(22) HB ILE 136 + HA ASP 137 OK 92 92 100 100 4.0-4.5 2.1/9679=84, 7761/2.9=72...(34) HG13 ILE 83 - HA ASP 137 far 0 95 0 - 8.5-12.0 HB3 LEU 132 - HA ASP 137 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.89, 4.46, 56.38 ppm; 4.17 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 2.3-4.4 1.8/4712=83, 4722=71...(18) HB ILE 136 + HA ASP 137 OK 83 83 100 100 4.0-4.5 2.1/9679=86, 7761/2.9=66...(34) HB3 ARG 141 + HA ASP 137 OK 71 100 80 88 4.4-6.0 9717/10472=49, 4722=39...(10) HB2 ARG 144 - HA ASP 137 far 0 83 0 - 7.4-14.0 HG13 ILE 83 - HA ASP 137 far 0 78 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 4651 from cnoeabs.peaks (4.21, 2.69, 40.38 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 2.8-3.5 4572=87, 4573/1.8=73...(11) HA ILE 101 - HB3 ASP 13 far 0 65 0 - 6.1-16.8 HA ARG 141 - HB2 ASP 137 far 0 63 0 - 7.2-8.5 HB THR 102 - HB3 ASP 13 far 0 42 0 - 8.6-19.7 HA THR 102 - HB3 ASP 13 far 0 64 0 - 9.7-20.3 Violated in 1 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (8.45, 2.69, 40.38 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.1-2.8 7767=100, 7768/1.8=74...(18) H GLY 15 - HB3 ASP 16 far 10 64 15 - 3.9-7.4 H LYS 61 - HB3 ASP 13 poor 8 39 20 - 2.3-10.0 H GLY 15 - HB3 ASP 13 far 3 61 5 - 4.6-7.7 H LYS 61 - HB3 ASP 16 far 2 41 5 - 4.7-13.5 Violated in 0 structures by 0.00 A. Peak 4653 from cnoeabs.peaks (4.46, 2.69, 40.38 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.4-3.0 3.0=100 HA ILE 58 - HB3 ASP 16 far 0 32 0 - 5.1-11.2 HA ILE 58 - HB3 ASP 13 far 0 31 0 - 6.8-12.7 HA ASN 84 - HB2 ASP 137 far 0 60 0 - 8.6-13.5 HA3 GLY 31 - HB3 ASP 16 far 0 67 0 - 9.3-25.9 Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (2.69, 2.69, 40.38 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 137 + HB2 ASP 137 OK 100 100 - 100 HB3 ASP 16 + HB3 ASP 16 OK 68 68 - 100 HB3 ASP 13 + HB3 ASP 13 OK 61 61 - 100 Peak 4655 from cnoeabs.peaks (2.74, 2.69, 40.38 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 137 + HB2 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 96 - HB3 ASP 13 far 0 62 0 - 6.3-18.5 HG3 MET 113 - HB2 ASP 137 far 0 100 0 - 7.1-11.3 HE2 LYS 114 - HB2 ASP 137 far 0 95 0 - 7.8-14.8 HB2 ASN 54 - HB3 ASP 16 far 0 68 0 - 8.2-21.3 HB2 ASN 96 - HB3 ASP 16 far 0 65 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (8.14, 2.69, 40.38 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * H SER 138 + HB2 ASP 137 OK 100 100 100 100 2.4-3.9 7778=100, 7779/1.8=96...(21) H HIS 14 + HB3 ASP 13 OK 63 64 100 98 2.1-4.5 4.5=84, 117/1.8=72...(6) H HIS 14 - HB3 ASP 16 far 3 67 5 - 3.5-9.2 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (4.21, 2.74, 40.38 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 2.7-4.3 4573=100, 4651/1.8=80...(12) HA ARG 141 - HB3 ASP 137 far 0 63 0 - 6.3-8.6 Violated in 4 structures by 0.07 A. Peak 4658 from cnoeabs.peaks (8.45, 2.74, 40.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.3-3.2 7768=100, 7767/1.8=73...(20) Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (4.46, 2.74, 40.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASN 84 - HB3 ASP 137 far 0 60 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 2.74, 40.38 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HB3 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (2.74, 2.74, 40.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 137 + HB3 ASP 137 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (8.14, 2.74, 40.38 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HB3 ASP 137 OK 100 100 100 100 2.4-4.1 7779=100, 7778/1.8=88...(22) Violated in 1 structures by 0.01 A. Peak 4663 from cnoeabs.peaks (8.14, 4.26, 60.42 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + HA SER 138 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (4.26, 4.26, 60.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 138 + HA SER 138 OK 100 100 - 100 Peak 4665 from cnoeabs.peaks (4.00, 4.26, 60.42 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 138 + HA SER 138 OK 97 100 100 97 2.9-3.0 3.0=86, 7781/2.9=23...(14) * HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.5-2.8 3.0=86, 7781/2.9=23...(13) HA3 GLY 143 - HA SER 138 far 0 71 0 - 6.4-11.7 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (4.00, 4.26, 60.42 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 138 + HA SER 138 OK 97 100 100 97 2.9-3.0 3.0=86, 7781/2.9=23...(14) HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.5-2.8 3.0=86, 7781/2.9=23...(13) HA3 GLY 143 - HA SER 138 far 0 71 0 - 6.4-11.7 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (7.93, 4.26, 60.42 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + HA SER 138 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 4 out of 19 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.5-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 93 100 100 93 3.0-4.6 2.1/9721=54, 4584=30...(12) * HA ALA 135 + HB2 SER 138 OK 31 100 35 87 3.5-5.8 ~9721=35, 4583/4.0=29...(11) HB THR 102 - HB2 SER 103 far 0 24 0 - 5.1-7.3 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 6.6-9.5 HA ARG 140 - HB2 SER 103 far 0 42 0 - 6.7-17.6 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.5-8.0 HB THR 102 - HB3 SER 100 far 0 41 0 - 7.6-10.4 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 95 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.7-8.3 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.8-8.4 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.8 HA GLU 142 - HB2 SER 103 far 0 44 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 38 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 50 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 31 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (8.14, 4.00, 62.89 ppm; 3.49 A): 3 out of 6 assignments used, quality = 1.00: H SER 138 + HB3 SER 138 OK 99 100 100 99 2.1-3.2 4.0=68, 7782/1.8=42...(22) * H SER 138 + HB2 SER 138 OK 99 100 100 99 2.1-3.6 4.0=68, 7781/1.8=43...(20) H THR 107 + HB2 SER 103 OK 41 48 100 84 3.0-4.7 7258=34, 7251/1.8=24...(12) H HIS 14 - HB2 SER 103 far 0 49 0 - 9.0-20.2 H HIS 14 - HB3 SER 100 far 0 79 0 - 9.1-21.6 H LEU 87 - HB2 SER 103 far 0 28 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 4 out of 19 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.5-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 93 100 100 93 3.0-4.6 2.1/9721=54, 4584=30...(12) HA ALA 135 + HB2 SER 138 OK 31 100 35 87 3.5-5.8 ~9721=35, 4583/4.0=29...(11) HB THR 99 - HB3 SER 100 far 0 80 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 90 0 - 6.6-9.5 HA ARG 140 - HB2 SER 103 far 0 45 0 - 6.7-17.6 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.5-8.0 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 90 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.7-8.3 HA ARG 89 - HB2 SER 103 far 0 24 0 - 7.7-12.5 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.8-8.4 HA ARG 141 - HB3 SER 138 far 0 65 0 - 7.9-8.8 HA ARG 89 - HB3 SER 100 far 0 41 0 - 7.9-11.7 HA GLU 142 - HB2 SER 103 far 0 41 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 34 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 50 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 27 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4672 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Reference assignment not found: HB3 SER 138 - HB2 SER 138 Peak 4673 from cnoeabs.peaks (7.93, 4.00, 62.89 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: H ASN 139 + HB3 SER 138 OK 100 100 100 100 2.7-3.1 4.7=85, 7790/4.0=69...(26) * H ASN 139 + HB2 SER 138 OK 100 100 100 100 3.2-3.9 4.7=85, 7790/4.0=69...(21) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.5-11.6 H ILE 83 - HB2 SER 138 far 0 65 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 4 out of 19 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.5-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.9-3.0 3.0=100 * HA ALA 135 + HB3 SER 138 OK 93 100 100 93 3.0-4.6 2.1/9721=54, 4584=30...(12) HA ALA 135 + HB2 SER 138 OK 31 100 35 87 3.5-5.8 ~9721=35, 4583/4.0=29...(11) HB THR 102 - HB2 SER 103 far 0 24 0 - 5.1-7.3 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 6.6-9.5 HA ARG 140 - HB2 SER 103 far 0 42 0 - 6.7-17.6 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.5-8.0 HB THR 102 - HB3 SER 100 far 0 41 0 - 7.6-10.4 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 95 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.7-8.3 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.8-8.4 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.8 HA GLU 142 - HB2 SER 103 far 0 44 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 38 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 50 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 31 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (8.14, 4.00, 62.89 ppm; 3.49 A): 3 out of 6 assignments used, quality = 1.00: * H SER 138 + HB3 SER 138 OK 99 100 100 99 2.1-3.2 4.0=68, 7782/1.8=42...(22) H SER 138 + HB2 SER 138 OK 99 100 100 99 2.1-3.6 4.0=68, 7781/1.8=43...(20) H THR 107 + HB2 SER 103 OK 41 48 100 84 3.0-4.7 7258=34, 7251/1.8=24...(12) H HIS 14 - HB2 SER 103 far 0 49 0 - 9.0-20.2 H HIS 14 - HB3 SER 100 far 0 79 0 - 9.1-21.6 H LEU 87 - HB2 SER 103 far 0 28 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 4 out of 19 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.5-2.8 3.0=100 * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 93 100 100 93 3.0-4.6 2.1/9721=54, 4584=30...(12) HA ALA 135 + HB2 SER 138 OK 31 100 35 87 3.5-5.8 ~9721=35, 4583/4.0=29...(11) HB THR 99 - HB3 SER 100 far 0 80 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 90 0 - 6.6-9.5 HA ARG 140 - HB2 SER 103 far 0 45 0 - 6.7-17.6 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.5-8.0 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 90 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.7-8.3 HA ARG 89 - HB2 SER 103 far 0 24 0 - 7.7-12.5 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.8-8.4 HA ARG 141 - HB3 SER 138 far 0 65 0 - 7.9-8.8 HA ARG 89 - HB3 SER 100 far 0 41 0 - 7.9-11.7 HA GLU 142 - HB2 SER 103 far 0 41 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 34 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 50 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 27 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Reference assignment not found: HB2 SER 138 - HB3 SER 138 Peak 4678 from cnoeabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 * HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4679 from cnoeabs.peaks (7.93, 4.00, 62.89 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB3 SER 138 OK 100 100 100 100 2.7-3.1 4.7=85, 7790/4.0=69...(26) H ASN 139 + HB2 SER 138 OK 100 100 100 100 3.2-3.9 4.7=85, 7790/4.0=69...(21) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.5-11.6 H ILE 83 - HB2 SER 138 far 0 65 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 4680 from cnoeabs.peaks (7.93, 4.65, 54.54 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 139 + HA ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 H ILE 83 - HA LEU 87 far 0 24 0 - 7.4-8.5 H ILE 83 - HA ASN 139 far 0 65 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 4681 from cnoeabs.peaks (4.65, 4.65, 54.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 139 + HA ASN 139 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 42 42 - 100 Peak 4682 from cnoeabs.peaks (2.82, 4.65, 54.54 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HA ASN 139 OK 100 100 100 100 2.5-3.0 3.0=97, 3.5/7808=30...(17) HB3 ASN 139 + HA ASN 139 OK 85 85 100 100 2.3-3.0 3.0=97, 3.5/7808=30...(14) HE3 LYS 114 - HA ASN 139 far 0 100 0 - 6.8-18.1 Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (2.80, 4.65, 54.54 ppm; 2.91 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ASN 139 + HA ASN 139 OK 98 100 100 98 2.3-3.0 3.0=88, 3.5/7808=28...(15) HB2 ASN 139 + HA ASN 139 OK 83 85 100 98 2.5-3.0 3.0=88, 3.5/7808=28...(15) HE3 LYS 114 - HA ASN 139 far 0 90 0 - 6.8-18.1 HB3 ASN 84 - HA ASN 139 far 0 76 0 - 7.2-15.1 HB3 ASN 84 - HA LEU 87 far 0 29 0 - 9.3-10.8 HG3 GLN 111 - HA ASN 139 far 0 73 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 4686 from cnoeabs.peaks (7.99, 4.65, 54.54 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HA ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 145 - HA ASN 139 lone 6 93 55 12 3.4-11.6 4.3/10362=6, 4702/3.0=2...(4) H VAL 73 - HA LEU 87 far 0 46 0 - 9.1-11.0 H ALA 104 - HA LEU 87 far 0 45 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (3.71, 2.82, 39.01 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 2.6-4.6 4600=58, 7787/4.0=51...(21) HA ILE 136 + HB3 ASN 139 OK 61 61 100 99 2.5-5.0 7787/4.0=51, 4600/1.8=46...(19) HA THR 107 - HB3 ASN 139 far 0 61 0 - 7.8-10.9 HA THR 107 - HB2 ASN 139 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (7.93, 2.82, 39.01 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB2 ASN 139 OK 99 100 100 99 2.3-3.6 4.0=63, 7796/1.8=45...(25) H ASN 139 + HB3 ASN 139 OK 61 61 100 99 2.2-3.6 4.0=63, 7795/1.8=44...(19) H ILE 83 - HB3 ASN 139 far 0 33 0 - 6.7-12.8 H ILE 83 - HB2 ASN 139 far 0 65 0 - 7.0-12.3 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (4.65, 2.82, 39.01 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 139 + HB3 ASN 139 OK 61 61 100 100 2.3-3.0 3.0=100 HG1 THR 110 - HB2 ASN 139 far 10 99 10 - 2.6-9.4 HG1 THR 110 - HB3 ASN 139 far 6 59 10 - 3.0-9.7 HA GLN 111 - HB2 ASN 139 far 0 99 0 - 8.1-13.5 HA GLN 111 - HB3 ASN 139 far 0 59 0 - 8.3-13.3 HA ASP 32 - HB2 ASP 40 far 0 78 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (2.82, 2.82, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HB2 ASN 139 OK 100 100 - 100 HB2 ASP 40 + HB2 ASP 40 OK 80 80 - 100 HB3 ASN 139 + HB3 ASN 139 OK 46 46 - 100 Peak 4691 from cnoeabs.peaks (2.80, 2.82, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB2 ASN 139 + HB2 ASN 139 OK 85 85 - 100 HB3 ASN 139 + HB3 ASN 139 OK 61 61 - 100 HB2 ASP 40 + HB2 ASP 40 OK 54 54 - 100 Reference assignment not found: HB3 ASN 139 - HB2 ASN 139 Peak 4692 from cnoeabs.peaks (6.95, 2.82, 39.01 ppm; 4.13 A): 2 out of 6 assignments used, quality = 1.00: * HD21 ASN 139 + HB2 ASN 139 OK 100 100 100 100 3.4-4.1 3.5=100 HD21 ASN 139 + HB3 ASN 139 OK 61 61 100 100 3.4-4.1 3.5=100 QD PHE 23 - HB2 ASP 40 far 0 76 0 - 6.4-18.3 QD PHE 38 - HB2 ASP 40 far 0 69 0 - 6.4-8.1 QD TYR 112 - HB3 ASN 139 far 0 46 0 - 9.5-12.0 QD TYR 112 - HB2 ASN 139 far 0 85 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (7.89, 2.82, 39.01 ppm; 4.15 A): 3 out of 5 assignments used, quality = 1.00: * HD22 ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.2-3.6 3.5=100 HD22 ASN 139 + HB3 ASN 139 OK 61 61 100 100 2.1-3.5 3.5=100 H PHE 38 + HB2 ASP 40 OK 24 54 50 88 4.7-6.5 3.6/757=45, 6250/3.3=29...(16) H ILE 83 - HB3 ASN 139 far 0 61 0 - 6.7-12.8 H ILE 83 - HB2 ASN 139 far 0 100 0 - 7.0-12.3 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (7.99, 2.82, 39.01 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 140 + HB2 ASN 139 OK 100 100 100 100 2.6-3.9 4.6=80, 7818/3.0=79...(23) H ARG 140 + HB3 ASN 139 OK 61 61 100 100 2.7-4.2 4.6=80, 7818/3.0=79...(22) H ARG 145 - HB2 ASN 139 lone 6 93 45 14 2.0-12.2 4.3/9741=5, 4686/3.0=4 H ARG 145 - HB3 ASN 139 lone 3 52 50 11 1.8-12.5 4686/3.0=4, 4.3/9741=3 H THR 51 - HB2 ASN 139 far 0 83 0 - 9.2-19.7 H ALA 104 - HB2 ASN 139 far 0 100 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (3.71, 2.80, 39.01 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 136 + HB3 ASN 139 OK 100 100 100 100 2.5-5.0 4601=58, 7787/4.0=53...(20) HA ILE 136 + HB2 ASN 139 OK 61 61 100 99 2.6-4.6 7787/4.0=53, 4601/1.8=47...(19) HA THR 107 - HB3 ASN 139 far 0 100 0 - 7.8-10.9 HA THR 107 - HB2 ASN 139 far 0 61 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (7.93, 2.80, 39.01 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 139 + HB3 ASN 139 OK 99 100 100 99 2.2-3.6 4.0=67, 7795/1.8=45...(20) H ASN 139 + HB2 ASN 139 OK 61 61 100 99 2.3-3.6 4.0=67, 7796/1.8=46...(22) H ILE 83 - HB3 ASN 139 far 0 65 0 - 6.7-12.8 H ILE 83 - HB2 ASN 139 far 0 33 0 - 7.0-12.3 Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (4.65, 2.80, 39.01 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: * HA ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.5-3.0 3.0=100 HG1 THR 110 - HB3 ASN 139 far 10 99 10 - 3.0-9.7 HG1 THR 110 - HB2 ASN 139 far 6 59 10 - 2.6-9.4 HA GLN 111 - HB2 ASN 139 far 0 59 0 - 8.1-13.5 HA GLN 111 - HB3 ASN 139 far 0 99 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 4698 from cnoeabs.peaks (2.82, 2.80, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HB3 ASN 139 + HB3 ASN 139 OK 85 85 - 100 HB2 ASN 139 + HB2 ASN 139 OK 61 61 - 100 Reference assignment not found: HB2 ASN 139 - HB3 ASN 139 Peak 4699 from cnoeabs.peaks (2.80, 2.80, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 139 + HB3 ASN 139 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 46 46 - 100 Peak 4700 from cnoeabs.peaks (6.95, 2.80, 39.01 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 139 + HB3 ASN 139 OK 100 100 100 100 3.4-4.1 3.5=100 HD21 ASN 139 + HB2 ASN 139 OK 61 61 100 100 3.4-4.1 3.5=100 QD TYR 112 - HB3 ASN 139 far 0 85 0 - 9.5-12.0 QD TYR 112 - HB2 ASN 139 far 0 46 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (7.89, 2.80, 39.01 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HD22 ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.1-3.5 3.5=100 HD22 ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.2-3.6 3.5=100 H ILE 83 - HB3 ASN 139 far 0 100 0 - 6.7-12.8 H ILE 83 - HB2 ASN 139 far 0 61 0 - 7.0-12.3 Violated in 0 structures by 0.00 A. Peak 4702 from cnoeabs.peaks (7.99, 2.80, 39.01 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 140 + HB3 ASN 139 OK 100 100 100 100 2.7-4.2 4.6=90, 7818/3.0=83...(23) H ARG 140 + HB2 ASN 139 OK 61 61 100 100 2.6-3.9 4.6=90, 7818/3.0=83...(22) H ARG 145 - HB3 ASN 139 lone 9 93 50 19 1.8-12.5 4.3/10493=7, 4686/3.0=4...(6) H ARG 145 - HB2 ASN 139 lone 3 52 45 14 2.0-12.2 4686/3.0=4, 4.3/10493=4...(5) H THR 51 - HB2 ASN 139 far 0 44 0 - 9.2-19.7 H ALA 104 - HB2 ASN 139 far 0 60 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 4703 from cnoeabs.peaks (7.99, 4.28, 57.11 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + HA ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 145 - HA ARG 140 lone 1 93 25 3 3.3-9.7 4686/10370=1 H THR 51 - HA ARG 140 far 0 83 0 - 6.1-18.2 Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (4.28, 4.28, 57.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 140 + HA ARG 140 OK 100 100 - 100 Peak 4705 from cnoeabs.peaks (1.93, 4.28, 57.11 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.0 3.0=89, 7824/2.9=46...(38) HB ILE 136 - HA ARG 140 far 0 92 0 - 6.1-7.4 HG13 ILE 83 - HA ARG 140 far 0 95 0 - 8.4-12.9 HG2 PRO 52 - HA ARG 140 far 0 97 0 - 9.5-21.0 HB2 LYS 86 - HA ARG 140 far 0 97 0 - 9.7-18.2 Violated in 18 structures by 0.11 A. Peak 4706 from cnoeabs.peaks (1.89, 4.28, 57.11 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.3-3.0 3.0=91, 4728/4708=48...(34) HB2 ARG 144 - HA ARG 140 far 4 83 5 - 4.1-10.4 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.5-5.8 HB ILE 136 - HA ARG 140 far 0 83 0 - 6.1-7.4 HG13 ILE 83 - HA ARG 140 far 0 78 0 - 8.4-12.9 HB2 LYS 86 - HA ARG 140 far 0 73 0 - 9.7-18.2 Violated in 2 structures by 0.01 A. Peak 4707 from cnoeabs.peaks (1.65, 4.28, 57.11 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.8 1.8/4708=68, 4733=60...(30) HB2 ARG 145 - HA ARG 140 far 14 93 15 - 3.3-10.4 HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.9-7.8 HB2 LYS 114 - HA ARG 140 far 0 100 0 - 6.1-14.7 HG13 ILE 136 - HA ARG 140 far 0 100 0 - 6.6-8.6 Violated in 8 structures by 0.25 A. Peak 4708 from cnoeabs.peaks (1.74, 4.28, 57.11 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.8 1.8/4707=71, 4742=59...(26) HB3 ARG 144 - HA ARG 140 far 10 97 10 - 3.5-9.0 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 6.3-12.6 HB2 ARG 49 - HA ARG 140 far 0 100 0 - 7.4-19.2 HB ILE 83 - HA ARG 140 far 0 95 0 - 8.9-13.8 Violated in 12 structures by 0.32 A. Peak 4709 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.9-4.7 2.9/4707=77, 2.9/4708=76...(35) HD3 ARG 140 + HA ARG 140 OK 99 99 100 100 3.1-4.5 2.9/4707=77, 2.9/4708=76...(35) HD2 ARG 141 - HA ARG 140 far 0 81 0 - 6.2-8.3 HD3 ARG 141 - HA ARG 140 far 0 89 0 - 6.4-8.4 HB3 TYR 117 - HA ARG 140 far 0 100 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 140 + HA ARG 140 OK 100 100 100 100 3.1-4.5 2.9/4707=77, 2.9/4708=76...(35) HD2 ARG 140 + HA ARG 140 OK 99 99 100 100 2.9-4.7 2.9/4707=77, 2.9/4708=76...(35) HD3 ARG 144 - HA ARG 140 far 10 65 15 - 3.9-10.6 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.2-8.3 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.4-8.4 HB3 TYR 117 - HA ARG 140 far 0 100 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (8.20, 4.28, 57.11 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * H ARG 141 + HA ARG 140 OK 98 100 100 98 3.4-3.5 3.6=80, 7834/4705=43...(15) H GLU 142 + HA ARG 140 OK 29 98 50 60 3.6-5.8 10509/2.9=34...(6) H ILE 136 - HA ARG 140 far 0 90 0 - 8.0-8.5 Violated in 13 structures by 0.05 A. Peak 4712 from cnoeabs.peaks (4.46, 1.93, 30.10 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 2.2-3.8 7814/7824=68...(21) HA ASP 41 - HB3 GLU 122 far 0 39 0 - 9.3-14.1 HA ASN 84 - HB2 ARG 140 far 0 60 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (7.99, 1.93, 30.10 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.5-3.6 7824=100, 7825/1.8=68...(55) H ARG 145 - HB2 ARG 140 far 5 93 5 - 4.9-11.3 H THR 51 - HB2 ARG 140 far 0 83 0 - 6.9-16.3 H THR 51 - HB2 PRO 118 far 0 78 0 - 7.9-12.9 H GLN 47 - HB2 PRO 118 far 0 97 0 - 8.0-13.7 Violated in 2 structures by 0.01 A. Peak 4714 from cnoeabs.peaks (4.28, 1.93, 30.10 ppm; 3.52 A): 2 out of 12 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 97 97 100 100 2.3-2.7 2.3=100 HA PRO 118 - HB3 GLU 122 far 6 39 15 - 4.6-9.2 HA SER 138 - HB2 ARG 140 far 0 96 0 - 5.3-7.2 HA ARG 49 - HB2 PRO 118 far 0 97 0 - 5.9-12.0 HA2 GLY 50 - HB2 ARG 140 far 0 93 0 - 6.6-17.6 HA GLU 142 - HB2 ARG 140 far 0 63 0 - 7.1-8.1 HA ARG 49 - HB2 ARG 140 far 0 100 0 - 7.8-18.8 HA ALA 135 - HB2 ARG 140 far 0 92 0 - 7.9-10.2 HA3 GLY 78 - HB2 PRO 118 far 0 97 0 - 8.3-14.6 HA ARG 49 - HB3 GLU 122 far 0 39 0 - 8.9-14.5 HA2 GLY 50 - HB2 PRO 118 far 0 89 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (1.93, 1.93, 30.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 140 + HB2 ARG 140 OK 100 100 - 100 HB2 PRO 118 + HB2 PRO 118 OK 96 96 - 100 HB3 GLU 122 + HB3 GLU 122 OK 33 33 - 100 Peak 4716 from cnoeabs.peaks (1.89, 1.93, 30.10 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 4.1-12.5 HB3 ARG 141 - HB2 ARG 140 far 0 100 0 - 4.5-6.2 HB ILE 136 - HB2 ARG 140 far 0 83 0 - 4.9-6.7 HB3 LYS 48 - HB2 PRO 118 far 0 84 0 - 7.1-12.9 HB2 LYS 48 - HB2 PRO 118 far 0 71 0 - 7.7-13.9 HB ILE 136 - HB2 PRO 118 far 0 78 0 - 7.7-13.3 HG13 ILE 83 - HB2 ARG 140 far 0 78 0 - 9.2-13.1 HB3 LYS 48 - HB3 GLU 122 far 0 31 0 - 9.2-13.5 HG13 ILE 83 - HB2 PRO 118 far 0 73 0 - 9.6-15.9 HB2 LYS 48 - HB3 GLU 122 far 0 25 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (1.65, 1.93, 30.10 ppm; 3.36 A): 1 out of 12 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 141 - HB2 ARG 140 poor 19 63 30 - 4.2-6.8 HB2 ARG 145 - HB2 ARG 140 far 9 93 10 - 4.0-12.0 HG13 ILE 136 - HB2 ARG 140 far 0 100 0 - 6.9-7.7 HG13 ILE 136 - HB2 PRO 118 far 0 98 0 - 6.9-13.8 HD2 LYS 48 - HB2 PRO 118 far 0 92 0 - 7.3-14.7 HD3 LYS 48 - HB2 PRO 118 far 0 82 0 - 8.0-14.5 HB2 LYS 114 - HB2 ARG 140 far 0 100 0 - 8.3-13.8 HD3 LYS 48 - HB3 GLU 122 far 0 30 0 - 8.5-13.8 HG2 ARG 124 - HB3 GLU 122 far 0 38 0 - 8.5-10.9 HG2 ARG 124 - HB2 PRO 118 far 0 95 0 - 9.1-12.3 HD2 LYS 48 - HB3 GLU 122 far 0 36 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.74, 1.93, 30.10 ppm; 3.02 A): 1 out of 9 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 ARG 49 - HB2 PRO 118 far 15 98 15 - 4.3-10.1 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.1-11.3 HB2 ARG 49 - HB2 ARG 140 far 0 100 0 - 6.5-17.1 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 7.1-13.5 HB2 ARG 49 - HB3 GLU 122 far 0 40 0 - 7.9-13.1 HB ILE 83 - HB2 PRO 118 far 0 90 0 - 8.8-15.3 HB ILE 83 - HB2 ARG 140 far 0 95 0 - 9.1-13.3 HB3 GLU 81 - HB2 PRO 118 far 0 90 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 3.89 A): 3 out of 12 assignments used, quality = 1.00: * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.1-4.1 3.4=100 HD3 ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.0-4.1 3.4=100 HB3 TYR 117 + HB2 PRO 118 OK 21 97 30 72 4.5-6.9 ~11703=33, 2.7/9426=25...(9) HD2 ARG 141 - HB2 ARG 140 poor 16 81 20 - 4.5-7.6 HD3 ARG 141 - HB2 ARG 140 far 13 89 15 - 4.2-7.5 HD3 ARG 124 - HB3 GLU 122 far 0 38 0 - 7.2-11.6 HG3 MET 46 - HB2 PRO 118 far 0 95 0 - 8.0-12.0 HB3 TYR 117 - HB3 GLU 122 far 0 39 0 - 8.1-11.2 HG3 MET 46 - HB3 GLU 122 far 0 38 0 - 9.1-12.3 HD2 ARG 140 - HB2 PRO 118 far 0 98 0 - 9.4-17.4 HB3 TYR 117 - HB2 ARG 140 far 0 100 0 - 9.6-14.3 HD3 ARG 124 - HB2 PRO 118 far 0 96 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 3.89 A): 3 out of 13 assignments used, quality = 1.00: * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.0-4.1 3.4=100 HD2 ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.1-4.1 3.4=100 HB3 TYR 117 + HB2 PRO 118 OK 21 98 30 73 4.5-6.9 ~11703=33, 2.7/9426=25...(9) HD2 ARG 141 - HB2 ARG 140 poor 19 93 20 - 4.5-7.6 HD3 ARG 141 - HB2 ARG 140 far 15 97 15 - 4.2-7.5 HD3 ARG 144 - HB2 ARG 140 far 10 65 15 - 2.2-11.2 HD3 ARG 124 - HB3 GLU 122 far 0 40 0 - 7.2-11.6 HG3 MET 46 - HB2 PRO 118 far 0 98 0 - 8.0-12.0 HB3 TYR 117 - HB3 GLU 122 far 0 40 0 - 8.1-11.2 HG3 MET 46 - HB3 GLU 122 far 0 40 0 - 9.1-12.3 HD2 ARG 140 - HB2 PRO 118 far 0 96 0 - 9.4-17.4 HB3 TYR 117 - HB2 ARG 140 far 0 100 0 - 9.6-14.3 HD3 ARG 124 - HB2 PRO 118 far 0 98 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (8.20, 1.93, 30.10 ppm; 4.27 A): 2 out of 10 assignments used, quality = 1.00: * H ARG 141 + HB2 ARG 140 OK 100 100 100 100 2.8-4.0 7834=100, 3.2/7824=81...(24) H GLU 142 + HB2 ARG 140 OK 64 98 75 86 4.9-5.9 10509/7824=58...(6) H ARG 124 - HB3 GLU 122 poor 17 35 50 - 4.5-6.5 H GLU 131 - HB2 PRO 118 poor 17 84 20 - 4.0-9.3 H ILE 136 - HB2 ARG 140 far 0 90 0 - 6.6-8.0 H ILE 136 - HB2 PRO 118 far 0 86 0 - 7.6-13.7 H ARG 124 - HB2 PRO 118 far 0 91 0 - 8.0-10.1 H GLY 125 - HB2 PRO 118 far 0 58 0 - 8.1-10.9 H GLU 131 - HB3 GLU 122 far 0 31 0 - 9.4-14.2 H THR 74 - HB2 PRO 118 far 0 76 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (4.46, 1.89, 30.10 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 2.3-4.4 4712/1.8=81, 4650=62...(18) HA ASP 137 + HB3 ARG 141 OK 63 90 80 87 4.4-6.0 10472/9717=47, 4650=38...(10) HA ASN 84 - HB3 ARG 141 far 0 49 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (7.99, 1.89, 30.10 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.6-3.6 7824/1.8=89, 7825=77...(51) H ARG 140 + HB3 ARG 141 OK 87 90 100 97 4.1-4.8 10509/7852=37, ~7841=32...(24) H ARG 145 - HB3 ARG 140 far 14 93 15 - 3.4-11.4 H THR 51 - HB3 ARG 140 far 0 83 0 - 5.2-16.4 H ARG 145 - HB3 ARG 141 far 0 80 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (4.28, 1.89, 30.10 ppm; 3.29 A): 3 out of 11 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 81 83 100 98 2.7-3.8 9717=68, 10469/1.8=51...(16) HA GLU 142 + HB3 ARG 141 OK 21 51 45 90 4.3-5.5 2.9/7852=47, ~7851=25...(21) HA2 GLY 50 - HB3 ARG 140 far 0 93 0 - 5.0-17.2 HA SER 138 - HB3 ARG 140 far 0 96 0 - 5.3-7.4 HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.5-5.8 HA ARG 49 - HB3 ARG 140 far 0 100 0 - 6.6-19.3 HA GLU 142 - HB3 ARG 140 far 0 63 0 - 7.0-8.6 HA ALA 135 - HB3 ARG 141 far 0 79 0 - 8.0-9.9 HA ALA 135 - HB3 ARG 140 far 0 92 0 - 8.6-10.3 HA2 GLY 50 - HB3 ARG 141 far 0 80 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (1.93, 1.89, 30.10 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.5-6.2 HB ILE 136 - HB3 ARG 140 far 0 92 0 - 5.5-6.7 HB ILE 136 - HB3 ARG 141 far 0 79 0 - 8.2-9.7 HG13 ILE 83 - HB3 ARG 140 far 0 95 0 - 9.5-13.7 HG2 PRO 52 - HB3 ARG 140 far 0 97 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (1.89, 1.89, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 140 + HB3 ARG 140 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 90 90 - 100 Peak 4727 from cnoeabs.peaks (1.65, 1.89, 30.10 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.2-2.9 2.8=100 HB2 ARG 145 - HB3 ARG 140 far 14 93 15 - 2.4-12.4 HG3 ARG 141 - HB3 ARG 140 far 6 63 10 - 3.9-8.0 HG2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.9-6.9 HG13 ILE 136 - HB3 ARG 140 far 0 100 0 - 7.2-8.3 HB2 LYS 114 - HB3 ARG 140 far 0 100 0 - 7.5-13.3 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (1.74, 1.89, 30.10 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 ARG 144 - HB3 ARG 140 far 0 97 0 - 5.2-10.8 HB2 ARG 49 - HB3 ARG 140 far 0 100 0 - 5.5-17.5 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 5.5-11.1 HG3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.0-7.0 HB3 ARG 109 - HB3 ARG 140 far 0 87 0 - 7.0-14.0 HB ILE 83 - HB3 ARG 140 far 0 95 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (3.22, 1.89, 30.10 ppm; 4.35 A): 4 out of 9 assignments used, quality = 1.00: * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-4.1 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 99 99 100 100 1.9-4.0 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 75 75 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 67 67 100 100 1.9-3.7 3.5=100 HD3 ARG 141 - HB3 ARG 140 far 13 89 15 - 5.0-8.6 HD2 ARG 141 - HB3 ARG 140 far 8 81 10 - 5.0-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 88 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 7.7-8.8 HB3 TYR 117 - HB3 ARG 140 far 0 100 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (3.22, 1.89, 30.10 ppm; 4.40 A): 4 out of 11 assignments used, quality = 1.00: * HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-4.0 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 99 99 100 100 1.9-4.1 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 1.9-3.7 3.5=100 HD3 ARG 141 - HB3 ARG 140 far 15 97 15 - 5.0-8.6 HD3 ARG 144 - HB3 ARG 140 poor 13 65 20 - 3.6-12.0 HD2 ARG 141 - HB3 ARG 140 far 9 93 10 - 5.0-8.8 HD3 ARG 144 - HB3 ARG 141 far 8 53 15 - 4.7-12.6 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 88 0 - 7.7-8.8 HB3 TYR 117 - HB3 ARG 140 far 0 100 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (8.20, 1.89, 30.10 ppm; 4.88 A): 4 out of 6 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 140 OK 100 100 100 100 2.8-4.2 4.7=100 H ARG 141 + HB3 ARG 141 OK 90 90 100 100 2.1-2.5 4.0=100 H GLU 142 + HB3 ARG 141 OK 86 86 100 100 2.0-3.5 4.4=100 H GLU 142 + HB3 ARG 140 OK 58 98 65 90 4.8-6.8 10509/4.0=60...(6) H ILE 136 - HB3 ARG 140 far 0 90 0 - 7.0-8.2 H ILE 136 - HB3 ARG 141 far 0 77 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (7.99, 1.65, 27.04 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.4-3.1 7826=100, 7827/1.8=86...(46) H ARG 145 - HG2 ARG 140 far 14 93 15 - 3.7-10.8 H THR 51 - HG2 ARG 140 far 0 83 0 - 5.7-16.2 H ALA 104 - HG2 ARG 89 far 0 79 0 - 6.0-11.6 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (4.28, 1.65, 27.04 ppm; 3.14 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.4-3.8 4707=100, 4708/1.8=70...(30) HA ARG 89 + HG2 ARG 89 OK 58 65 100 89 2.3-3.6 3.8=58, 2853/1.8=48...(6) HB THR 99 - HG2 ARG 89 far 11 74 15 - 3.9-11.7 HA SER 100 - HG2 ARG 89 far 0 48 0 - 5.2-12.2 HA SER 138 - HG2 ARG 140 far 0 96 0 - 5.8-7.4 HA2 GLY 50 - HG2 ARG 140 far 0 93 0 - 6.8-17.5 HA ALA 135 - HG2 ARG 140 far 0 92 0 - 7.3-8.7 HA GLU 142 - HG2 ARG 140 far 0 63 0 - 7.4-9.5 HA ARG 49 - HG2 ARG 140 far 0 100 0 - 7.8-18.8 Violated in 3 structures by 0.01 A. Peak 4734 from cnoeabs.peaks (1.93, 1.65, 27.04 ppm; 3.00 A): 4 out of 13 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 89 + HG2 ARG 89 OK 79 79 100 100 2.2-2.9 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 46 46 100 100 2.2-3.0 2.8=100 HB ILE 136 + HG2 ARG 140 OK 45 92 50 97 3.1-5.2 2.1/11574=38, ~11575=27...(32) HB2 LYS 86 - HG2 ARG 89 far 0 74 0 - 4.9-10.3 HB ILE 101 - HG2 ARG 89 far 0 48 0 - 6.5-14.7 HG13 ILE 83 - HG2 ARG 140 far 0 95 0 - 7.0-11.6 HB3 LEU 132 - HG2 ARG 140 far 0 100 0 - 8.8-12.1 HB3 PRO 98 - HG2 ARG 89 far 0 52 0 - 9.4-13.6 HB2 LYS 86 - HG2 ARG 140 far 0 97 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 77 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 56 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 60 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (1.89, 1.65, 27.04 ppm; 2.87 A): 3 out of 13 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=93, 4728/1.8=73...(44) HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.2-3.0 2.8=100 HB ILE 136 + HG2 ARG 140 OK 36 83 45 96 3.1-5.2 2.1/11574=34, ~11575=25...(34) HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 4.7-10.1 HB2 LYS 86 - HG2 ARG 89 far 0 52 0 - 4.9-10.3 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 5.5-11.2 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 5.9-6.9 HB ILE 101 - HG2 ARG 89 far 0 76 0 - 6.5-14.7 HG13 ILE 83 - HG2 ARG 140 far 0 78 0 - 7.0-11.6 HB2 LYS 86 - HG2 ARG 140 far 0 73 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 46 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 71 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 69 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (1.65, 1.65, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 140 + HG2 ARG 140 OK 100 100 - 100 HG2 ARG 89 + HG2 ARG 89 OK 74 74 - 100 Peak 4737 from cnoeabs.peaks (1.74, 1.65, 27.04 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 + HG2 ARG 89 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 97 0 - 4.4-10.1 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 4.9-11.7 HB2 ARG 49 - HG2 ARG 140 far 0 100 0 - 6.1-16.9 HB ILE 83 - HG2 ARG 140 far 0 95 0 - 7.2-12.0 HB3 ARG 109 - HG2 ARG 89 far 0 64 0 - 8.8-15.2 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (3.22, 1.65, 27.04 ppm; 3.21 A): 4 out of 7 assignments used, quality = 1.00: * HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 140 + HG2 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 74 74 100 100 2.7-3.0 3.0=100 HD2 ARG 89 + HG2 ARG 89 OK 50 50 100 100 2.2-3.0 3.0=100 HD3 ARG 141 - HG2 ARG 140 far 0 89 0 - 5.7-9.9 HD2 ARG 141 - HG2 ARG 140 far 0 81 0 - 6.1-9.8 HB3 TYR 117 - HG2 ARG 140 far 0 100 0 - 7.4-13.1 Violated in 0 structures by 0.00 A. Peak 4739 from cnoeabs.peaks (3.22, 1.65, 27.04 ppm; 3.19 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.7-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 140 far 3 65 5 - 4.4-12.1 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 5.7-9.9 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 6.1-9.8 HB3 TYR 117 - HG2 ARG 140 far 0 100 0 - 7.4-13.1 HA VAL 73 - HG2 ARG 89 far 0 48 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (8.20, 1.65, 27.04 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 140 OK 100 100 100 100 4.2-4.8 7837/1.8=99, 3.6/4707=96...(22) H ILE 136 + HG2 ARG 140 OK 89 90 100 98 5.1-6.5 4.0/11574=79...(7) H GLU 142 + HG2 ARG 140 OK 70 98 75 95 5.8-7.3 10509/7826=79...(6) Violated in 0 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (7.99, 1.74, 27.04 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.1-3.0 7827=100, 7826/1.8=82...(47) H ALA 104 - HG3 ARG 89 far 3 67 5 - 4.8-10.1 H ARG 145 - HG3 ARG 140 far 0 93 0 - 5.4-11.0 H THR 51 - HG3 ARG 140 far 0 83 0 - 7.0-14.9 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (4.28, 1.74, 27.04 ppm; 3.29 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.4-3.8 4708=100, 4707/1.8=77...(26) HA ARG 89 + HG3 ARG 89 OK 51 54 100 94 2.0-3.5 3.8=67, 2852/1.8=52...(7) HB THR 99 - HG3 ARG 89 poor 19 62 30 - 2.4-10.1 HA SER 100 - HG3 ARG 89 far 0 39 0 - 5.0-10.8 HA SER 138 - HG3 ARG 140 far 0 96 0 - 6.1-7.0 HA ALA 135 - HG3 ARG 140 far 0 92 0 - 7.3-8.6 HA GLU 142 - HG3 ARG 140 far 0 63 0 - 7.5-9.9 HA2 GLY 50 - HG3 ARG 140 far 0 93 0 - 7.7-16.9 HA ARG 49 - HG3 ARG 140 far 0 100 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.93, 1.74, 27.04 ppm; 2.91 A): 4 out of 11 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-2.9 4718=100, 1.8/4728=75...(43) HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.2-3.0 2.8=100 HB ILE 136 + HG3 ARG 140 OK 66 92 75 96 2.8-4.8 2.1/11575=40, ~11574=24...(32) HB3 ARG 89 + HG3 ARG 89 OK 37 37 100 100 2.6-2.9 2.8=100 HB ILE 101 - HG3 ARG 89 far 0 39 0 - 4.9-13.1 HB2 LYS 86 - HG3 ARG 89 far 0 62 0 - 4.9-10.2 HG13 ILE 83 - HG3 ARG 140 far 0 95 0 - 6.8-10.8 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 8.2-13.1 HB2 MET 59 - HG3 ARG 89 far 0 65 0 - 8.3-13.6 HB3 LEU 132 - HG3 ARG 140 far 0 100 0 - 8.7-11.4 HG3 PRO 12 - HG3 ARG 89 far 0 67 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (1.89, 1.74, 27.04 ppm; 2.84 A): 3 out of 10 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.7-3.0 4728=100, 1.8/4718=67...(39) HB3 ARG 89 + HG3 ARG 89 OK 65 65 100 100 2.6-2.9 2.8=100 HB ILE 136 + HG3 ARG 140 OK 59 83 75 95 2.8-4.8 2.1/11575=37, ~11574=22...(32) HB3 LYS 93 - HG3 ARG 89 far 7 68 10 - 4.2-9.1 HB ILE 101 - HG3 ARG 89 far 0 64 0 - 4.9-13.1 HB2 LYS 86 - HG3 ARG 89 far 0 43 0 - 4.9-10.2 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 5.1-12.2 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 6.0-7.0 HG13 ILE 83 - HG3 ARG 140 far 0 78 0 - 6.8-10.8 HB2 MET 59 - HG3 ARG 89 far 0 37 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (1.65, 1.74, 27.04 ppm; 2.50 A): 2 out of 11 assignments used, quality = 1.00: * HG2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 + HG3 ARG 89 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 3 67 5 - 2.4-12.0 HD2 LYS 93 - HG3 ARG 89 far 2 44 5 - 3.3-11.5 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 4.3-12.6 HG13 ILE 136 - HG3 ARG 140 far 0 100 0 - 4.7-6.0 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 4.8-10.8 HG3 ARG 141 - HG3 ARG 140 far 0 63 0 - 6.2-8.8 HB2 LYS 114 - HG3 ARG 140 far 0 100 0 - 6.9-12.0 HB2 LEU 95 - HG3 ARG 89 far 0 62 0 - 9.2-14.0 HB2 ARG 145 - HG3 ARG 89 far 0 58 0 - 9.2-30.6 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (1.74, 1.74, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + HG3 ARG 140 OK 100 100 - 100 HG3 ARG 89 + HG3 ARG 89 OK 57 57 - 100 Peak 4747 from cnoeabs.peaks (3.22, 1.74, 27.04 ppm; 3.36 A): 4 out of 7 assignments used, quality = 1.00: * HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 140 + HG3 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 62 62 100 100 2.4-3.0 3.0=100 HD2 ARG 89 + HG3 ARG 89 OK 41 41 100 100 2.2-3.0 3.0=100 HD3 ARG 141 - HG3 ARG 140 far 0 89 0 - 5.7-9.3 HD2 ARG 141 - HG3 ARG 140 far 0 81 0 - 6.3-9.3 HB3 TYR 117 - HG3 ARG 140 far 0 100 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (3.22, 1.74, 27.04 ppm; 3.33 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.4-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 3 65 5 - 4.6-12.3 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 5.7-9.3 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 6.3-9.3 HB3 TYR 117 - HG3 ARG 140 far 0 100 0 - 8.0-12.7 HA VAL 73 - HG3 ARG 89 far 0 39 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (4.28, 3.22, 43.34 ppm; 4.28 A): 4 out of 20 assignments used, quality = 1.00: * HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.9-4.7 4707/2.9=84, 4708/2.9=83...(35) HA ARG 140 + HD3 ARG 140 OK 97 97 100 100 3.1-4.5 4707/2.9=84, 4708/2.9=83...(35) HA ARG 89 + HD3 ARG 89 OK 70 74 100 95 3.1-4.3 2853/3.0=62, 2852/3.0=61...(5) HA SER 138 + HD3 ARG 141 OK 49 62 80 99 2.7-6.3 9717/3.5=61...(9) HB THR 99 - HD3 ARG 89 poor 17 83 20 - 3.7-10.4 HA GLU 142 - HD3 ARG 141 poor 13 36 35 - 2.5-7.8 HA ARG 49 - HD3 ARG 140 far 5 96 5 - 5.4-18.3 HA2 GLY 50 - HD3 ARG 140 far 4 88 5 - 5.2-16.5 HA SER 100 - HD3 ARG 89 far 3 55 5 - 5.2-12.1 HA ARG 140 - HD3 ARG 141 far 0 69 0 - 6.4-8.4 HA ARG 49 - HD2 ARG 140 far 0 100 0 - 6.4-18.2 HA2 GLY 50 - HD2 ARG 140 far 0 93 0 - 6.6-16.1 HA ALA 135 - HD3 ARG 141 far 0 58 0 - 7.9-12.6 HA SER 138 - HD2 ARG 140 far 0 96 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 90 0 - 8.3-8.9 HA ALA 135 - HD2 ARG 140 far 0 92 0 - 8.9-10.5 HA GLU 142 - HD3 ARG 140 far 0 58 0 - 8.9-11.3 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 9.0-11.5 HA PRO 118 - HD2 ARG 140 far 0 100 0 - 9.0-16.1 HA ALA 135 - HD3 ARG 140 far 0 86 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (1.93, 3.22, 43.34 ppm; 3.84 A): 6 out of 22 assignments used, quality = 1.00: * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.1-4.1 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.0-4.1 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 87 87 100 100 2.0-3.8 3.5=100 HB ILE 136 + HD2 ARG 140 OK 69 92 75 100 3.1-5.9 2.1/10503=37, ~11575=33...(28) HB3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.0-3.3 3.5=100 HB ILE 136 + HD3 ARG 140 OK 22 86 25 100 4.2-6.7 2.1/10334=37, ~11575=33...(36) HB2 ARG 140 - HD3 ARG 141 far 10 69 15 - 4.2-7.5 HB2 LYS 86 - HD3 ARG 89 far 0 83 0 - 5.9-9.9 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 95 0 - 7.2-13.0 HB ILE 136 - HD3 ARG 141 far 0 58 0 - 7.6-11.9 HG2 PRO 52 - HD2 ARG 140 far 0 97 0 - 8.2-17.6 HG13 ILE 83 - HD3 ARG 140 far 0 89 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 100 0 - 8.7-12.7 HG2 PRO 52 - HD3 ARG 140 far 0 92 0 - 8.9-17.8 HB3 GLN 111 - HD2 ARG 140 far 0 60 0 - 9.3-13.6 HB2 PRO 118 - HD2 ARG 140 far 0 99 0 - 9.4-17.4 HB3 PRO 52 - HD2 ARG 140 far 0 97 0 - 9.5-17.5 HB3 PRO 98 - HD3 ARG 89 far 0 59 0 - 9.6-14.4 HB3 LEU 132 - HD3 ARG 140 far 0 97 0 - 9.8-12.7 HB3 PRO 52 - HD3 ARG 140 far 0 93 0 - 9.8-17.8 HB3 GLN 111 - HD3 ARG 140 far 0 55 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (1.89, 3.22, 43.34 ppm; 3.86 A): 5 out of 24 assignments used, quality = 1.00: * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-4.1 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 1.9-4.0 3.4=100 HB3 ARG 89 + HD3 ARG 89 OK 86 86 100 100 2.0-3.3 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 68 68 100 100 2.2-3.7 3.5=100 HB ILE 136 + HD2 ARG 140 OK 62 83 75 100 3.1-5.9 2.1/10503=37, ~11575=34...(28) HB ILE 136 - HD3 ARG 140 poor 19 77 25 - 4.2-6.7 HB2 ARG 144 - HD2 ARG 140 far 4 83 5 - 4.0-13.3 HB2 ARG 144 - HD3 ARG 140 far 4 77 5 - 3.1-13.3 HB3 ARG 140 - HD3 ARG 141 far 3 69 5 - 5.0-8.6 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 5.9-9.9 HB3 LYS 93 - HD3 ARG 89 far 0 89 0 - 6.1-9.6 HB ILE 101 - HD3 ARG 89 far 0 85 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 78 0 - 7.2-13.0 HB3 ARG 141 - HD3 ARG 140 far 0 96 0 - 7.5-8.7 HB ILE 136 - HD3 ARG 141 far 0 50 0 - 7.6-11.9 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 7.7-8.8 HB2 ARG 144 - HD3 ARG 141 far 0 50 0 - 8.2-13.3 HG13 ILE 83 - HD3 ARG 140 far 0 72 0 - 8.4-12.8 HB3 LYS 48 - HD3 ARG 140 far 0 83 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 99 0 - 9.3-13.6 HB2 LYS 48 - HD3 ARG 140 far 0 70 0 - 9.4-21.6 HB2 PRO 118 - HD2 ARG 140 far 0 60 0 - 9.4-17.4 HB3 LYS 48 - HD2 ARG 140 far 0 89 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 96 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4754 from cnoeabs.peaks (1.65, 3.22, 43.34 ppm; 3.32 A): 5 out of 19 assignments used, quality = 1.00: * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 ARG 89 + HD3 ARG 89 OK 83 83 100 100 2.7-3.0 3.0=100 HG13 ILE 136 + HD2 ARG 140 OK 44 100 45 98 4.2-7.6 2.3/10503=27, ~11575=22...(44) HG3 ARG 141 + HD3 ARG 141 OK 36 36 100 100 2.2-3.0 3.0=100 HB2 ARG 145 - HD3 ARG 140 far 13 88 15 - 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 far 9 93 10 - 4.2-13.4 HD3 LYS 93 - HD3 ARG 89 far 4 88 5 - 4.8-11.7 HD2 LYS 93 - HD3 ARG 89 far 3 61 5 - 4.5-11.9 HG13 ILE 136 - HD3 ARG 140 far 0 97 0 - 4.9-7.3 HG2 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.7-9.9 HB2 LYS 114 - HD3 ARG 140 far 0 96 0 - 5.8-11.2 HB2 LYS 114 - HD2 ARG 140 far 0 100 0 - 6.4-11.6 HG LEU 97 - HD3 ARG 89 far 0 48 0 - 6.7-10.8 HG3 ARG 141 - HD2 ARG 140 far 0 63 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 58 0 - 7.2-10.1 HB2 ARG 145 - HD3 ARG 141 far 0 59 0 - 8.9-15.3 HB2 ARG 145 - HD3 ARG 89 far 0 79 0 - 9.2-30.3 HG13 ILE 136 - HD3 ARG 141 far 0 69 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (1.74, 3.22, 43.34 ppm; 3.24 A): 3 out of 13 assignments used, quality = 1.00: * HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 77 77 100 100 2.4-3.0 3.0=100 HB2 ARG 49 - HD2 ARG 140 far 5 100 5 - 4.3-16.4 HB2 ARG 49 - HD3 ARG 140 far 5 97 5 - 3.7-16.4 HB3 ARG 144 - HD3 ARG 140 far 5 93 5 - 4.6-12.0 HB3 ARG 109 - HD2 ARG 140 far 4 87 5 - 4.7-12.4 HB3 ARG 109 - HD3 ARG 140 far 0 81 0 - 5.2-13.7 HG3 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.7-9.3 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 5.7-11.9 HB3 ARG 144 - HD3 ARG 141 far 0 64 0 - 7.9-13.0 HB ILE 83 - HD2 ARG 140 far 0 95 0 - 8.3-13.8 HB ILE 83 - HD3 ARG 140 far 0 89 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 95 95 - 100 HD3 ARG 89 + HD3 ARG 89 OK 83 83 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4757 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 97 97 - 100 HD3 ARG 89 + HD3 ARG 89 OK 72 72 - 100 HD3 ARG 141 + HD3 ARG 141 OK 64 64 - 100 Reference assignment not found: HD3 ARG 140 - HD2 ARG 140 Peak 4760 from cnoeabs.peaks (4.28, 3.22, 43.34 ppm; 4.30 A): 5 out of 24 assignments used, quality = 1.00: * HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.1-4.5 4707/2.9=85, 4708/2.9=84...(35) HA ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.9-4.7 4707/2.9=85, 4708/2.9=84...(35) HA SER 138 + HD3 ARG 141 OK 71 84 85 99 2.7-6.3 9717/3.5=61...(10) HA SER 138 + HD2 ARG 141 OK 61 72 85 99 1.9-6.8 9717/3.5=61...(11) HA ARG 89 + HD3 ARG 89 OK 49 52 100 95 3.1-4.3 2853/3.0=62, 2852/3.0=62...(5) HA GLU 142 - HD3 ARG 141 poor 18 52 35 - 2.5-7.8 HA GLU 142 - HD2 ARG 141 poor 13 43 30 - 2.5-7.8 HB THR 99 - HD3 ARG 89 poor 12 59 20 - 3.7-10.4 HA ARG 49 - HD3 ARG 140 far 5 100 5 - 5.4-18.3 HA2 GLY 50 - HD3 ARG 140 far 5 93 5 - 5.2-16.5 HA SER 100 - HD3 ARG 89 far 2 37 5 - 5.2-12.1 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 6.2-8.3 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.4-8.4 HA ARG 49 - HD2 ARG 140 far 0 96 0 - 6.4-18.2 HA2 GLY 50 - HD2 ARG 140 far 0 88 0 - 6.6-16.1 HA ALA 135 - HD2 ARG 141 far 0 68 0 - 7.8-12.9 HA ALA 135 - HD3 ARG 141 far 0 80 0 - 7.9-12.6 HA SER 138 - HD2 ARG 140 far 0 90 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 96 0 - 8.3-8.9 HA ALA 135 - HD2 ARG 140 far 0 86 0 - 8.9-10.5 HA GLU 142 - HD3 ARG 140 far 0 63 0 - 8.9-11.3 HA GLU 142 - HD2 ARG 140 far 0 58 0 - 9.0-11.5 HA PRO 118 - HD2 ARG 140 far 0 96 0 - 9.0-16.1 HA ALA 135 - HD3 ARG 140 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4761 from cnoeabs.peaks (1.93, 3.22, 43.34 ppm; 3.99 A): 6 out of 24 assignments used, quality = 1.00: * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.0-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.1-4.1 3.4=100 HB ILE 136 + HD2 ARG 140 OK 69 86 80 100 3.1-5.9 2.1/10503=37, ~11575=36...(28) HB2 ARG 89 + HD3 ARG 89 OK 63 63 100 100 2.0-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 35 35 100 100 2.0-3.3 3.5=100 HB ILE 136 + HD3 ARG 140 OK 32 92 35 100 4.2-6.7 ~11575=36, 2.1/10334=35...(36) HB2 ARG 140 - HD2 ARG 141 poor 16 80 20 - 4.5-7.6 HB2 ARG 140 - HD3 ARG 141 far 14 91 15 - 4.2-7.5 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 5.9-9.9 HB ILE 101 - HD3 ARG 89 far 0 37 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 89 0 - 7.2-13.0 HB ILE 136 - HD3 ARG 141 far 0 80 0 - 7.6-11.9 HB ILE 136 - HD2 ARG 141 far 0 68 0 - 7.9-12.0 HG2 PRO 52 - HD2 ARG 140 far 0 92 0 - 8.2-17.6 HG13 ILE 83 - HD3 ARG 140 far 0 95 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 97 0 - 8.7-12.7 HG2 PRO 52 - HD3 ARG 140 far 0 97 0 - 8.9-17.8 HB3 GLN 111 - HD2 ARG 140 far 0 55 0 - 9.3-13.6 HB2 PRO 118 - HD2 ARG 140 far 0 96 0 - 9.4-17.4 HB3 PRO 52 - HD2 ARG 140 far 0 93 0 - 9.5-17.5 HB3 PRO 98 - HD3 ARG 89 far 0 40 0 - 9.6-14.4 HB3 LEU 132 - HD3 ARG 140 far 0 100 0 - 9.8-12.7 HB3 PRO 52 - HD3 ARG 140 far 0 97 0 - 9.8-17.8 HB3 GLN 111 - HD3 ARG 140 far 0 60 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4762 from cnoeabs.peaks (1.89, 3.22, 43.34 ppm; 3.89 A): 7 out of 28 assignments used, quality = 1.00: * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 1.9-4.0 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 1.9-4.1 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 1.9-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 62 62 100 100 2.0-3.3 3.5=100 HB ILE 136 + HD2 ARG 140 OK 58 77 75 100 3.1-5.9 2.1/10503=35, ~11575=34...(28) HB ILE 136 + HD3 ARG 140 OK 25 83 30 100 4.2-6.7 ~11575=34, 2.1/10334=34...(36) HB3 ARG 140 - HD3 ARG 141 far 5 91 5 - 5.0-8.6 HB2 ARG 144 - HD3 ARG 140 far 4 83 5 - 3.1-13.3 HB3 ARG 140 - HD2 ARG 141 far 4 80 5 - 5.0-8.8 HB2 ARG 144 - HD2 ARG 140 far 4 77 5 - 4.0-13.3 HB2 LYS 86 - HD3 ARG 89 far 0 40 0 - 5.9-9.9 HB3 LYS 93 - HD3 ARG 89 far 0 65 0 - 6.1-9.6 HB ILE 101 - HD3 ARG 89 far 0 61 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 72 0 - 7.2-13.0 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 7.5-8.7 HB ILE 136 - HD3 ARG 141 far 0 70 0 - 7.6-11.9 HB3 ARG 141 - HD2 ARG 140 far 0 96 0 - 7.7-8.8 HB ILE 136 - HD2 ARG 141 far 0 60 0 - 7.9-12.0 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.2-13.3 HG13 ILE 83 - HD3 ARG 140 far 0 78 0 - 8.4-12.8 HB3 LYS 48 - HD3 ARG 140 far 0 89 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 96 0 - 9.3-13.6 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 76 0 - 9.4-21.6 HB2 PRO 118 - HD2 ARG 140 far 0 55 0 - 9.4-17.4 HB3 LYS 48 - HD2 ARG 140 far 0 83 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 99 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4763 from cnoeabs.peaks (1.65, 3.22, 43.34 ppm; 3.51 A): 6 out of 22 assignments used, quality = 1.00: * HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HD2 ARG 140 OK 67 97 70 99 4.2-7.6 2.3/10503=28, ~11575=25...(44) HG2 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.7-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.4-3.0 3.0=100 HB2 ARG 145 - HD3 ARG 140 far 14 93 15 - 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 far 13 88 15 - 4.2-13.4 HG13 ILE 136 - HD3 ARG 140 far 5 100 5 - 4.9-7.3 HD3 LYS 93 - HD3 ARG 89 far 3 64 5 - 4.8-11.7 HD2 LYS 93 - HD3 ARG 89 far 2 42 5 - 4.5-11.9 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.9 HB2 LYS 114 - HD3 ARG 140 far 0 100 0 - 5.8-11.2 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.1-9.8 HB2 LYS 114 - HD2 ARG 140 far 0 96 0 - 6.4-11.6 HG LEU 97 - HD3 ARG 89 far 0 32 0 - 6.7-10.8 HG3 ARG 141 - HD2 ARG 140 far 0 58 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 7.2-10.1 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 8.9-15.3 HB2 ARG 145 - HD3 ARG 89 far 0 56 0 - 9.2-30.3 HG13 ILE 136 - HD2 ARG 141 far 0 80 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 91 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4764 from cnoeabs.peaks (1.74, 3.22, 43.34 ppm; 3.37 A): 3 out of 15 assignments used, quality = 1.00: * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.2-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 54 54 100 100 2.4-3.0 3.0=100 HB2 ARG 49 - HD3 ARG 140 far 5 100 5 - 3.7-16.4 HB3 ARG 144 - HD3 ARG 140 far 5 97 5 - 4.6-12.0 HB2 ARG 49 - HD2 ARG 140 far 5 97 5 - 4.3-16.4 HB3 ARG 109 - HD2 ARG 140 far 4 81 5 - 4.7-12.4 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 5.2-13.7 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.3 HB3 ARG 144 - HD2 ARG 140 far 0 93 0 - 5.7-11.9 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.3-9.3 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 7.9-13.0 HB ILE 83 - HD2 ARG 140 far 0 89 0 - 8.3-13.8 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 8.5-12.6 HB ILE 83 - HD3 ARG 140 far 0 95 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 ARG 140 + HD3 ARG 140 OK 99 99 - 100 HD2 ARG 140 + HD2 ARG 140 OK 97 97 - 100 HD3 ARG 141 + HD3 ARG 141 OK 76 76 - 100 HD3 ARG 89 + HD3 ARG 89 OK 59 59 - 100 HD2 ARG 141 + HD2 ARG 141 OK 58 58 - 100 Reference assignment not found: HD2 ARG 140 - HD3 ARG 140 Peak 4766 from cnoeabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD2 ARG 140 + HD2 ARG 140 OK 95 95 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD3 ARG 89 + HD3 ARG 89 OK 50 50 - 100 Peak 4768 from cnoeabs.peaks (8.20, 4.24, 56.73 ppm; 3.20 A): 3 out of 4 assignments used, quality = 1.00: * H ARG 141 + HA ARG 141 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 142 + HA ARG 141 OK 93 98 100 95 3.4-3.6 3.6=72, 7852/4771=46...(11) H GLU 142 + HA GLU 142 OK 82 82 100 100 2.3-2.9 2.9=100 H ARG 141 - HA GLU 142 far 13 86 15 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 4769 from cnoeabs.peaks (4.24, 4.24, 56.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 141 + HA ARG 141 OK 100 100 - 100 HA GLU 142 + HA GLU 142 OK 80 80 - 100 Peak 4770 from cnoeabs.peaks (1.82, 4.24, 56.73 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 ARG 141 + HA GLU 142 OK 26 86 35 88 3.7-6.3 7851/2.9=33, ~7852=21...(22) HD3 LYS 86 - HA GLU 142 far 0 59 0 - 7.2-18.5 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (1.89, 4.24, 56.73 ppm; 2.75 A): 1 out of 8 assignments used, quality = 0.98: * HB3 ARG 141 + HA ARG 141 OK 98 100 100 98 2.8-3.0 3.0=81, 2.8/4772=32...(20) HB3 ARG 140 - HA ARG 141 far 5 100 5 - 4.1-4.9 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.3-5.5 HB2 ARG 144 - HA ARG 141 far 0 90 0 - 4.8-12.1 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 6.9-9.6 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.0-8.6 HB ILE 136 - HA ARG 141 far 0 73 0 - 9.1-10.3 HB2 LYS 86 - HA GLU 142 far 0 48 0 - 9.1-20.8 Violated in 20 structures by 0.21 A. Peak 4772 from cnoeabs.peaks (1.61, 4.24, 56.73 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.99: * HG2 ARG 141 + HA ARG 141 OK 98 100 100 98 2.1-3.8 4796=56, 2.8/4771=54...(21) HG2 ARG 141 + HA GLU 142 OK 35 86 50 82 3.3-7.0 4796=24, ~7854=17...(19) HG2 ARG 144 - HA ARG 141 far 10 100 10 - 2.5-9.1 HG3 ARG 144 - HA ARG 141 far 10 97 10 - 3.0-10.2 HG3 ARG 144 - HA GLU 142 far 0 81 0 - 4.8-9.1 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 5.0-8.2 HG3 ARG 109 - HA GLU 142 far 0 48 0 - 8.8-14.3 Violated in 9 structures by 0.10 A. Peak 4773 from cnoeabs.peaks (1.68, 4.24, 56.73 ppm; 3.26 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.1-4.0 2.8/4771=64, 3.8=61...(21) HG3 ARG 141 + HA GLU 142 OK 30 86 40 88 3.3-7.1 7854/2.9=32, 1.8/4796=22...(17) HB2 ARG 145 - HA GLU 142 far 0 75 0 - 5.1-12.1 HG2 ARG 140 - HA ARG 141 far 0 63 0 - 6.1-6.6 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 6.6-12.8 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 7.4-9.5 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 8.7-19.2 Violated in 6 structures by 0.09 A. Peak 4774 from cnoeabs.peaks (3.20, 4.24, 56.73 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HA ARG 141 OK 99 100 100 99 3.5-4.9 3.5/4771=72, 3.0/4772=57...(16) HD3 ARG 141 + HA ARG 141 OK 99 100 100 99 3.4-4.7 3.5/4771=72, 3.0/4772=57...(16) HD3 ARG 144 - HA ARG 141 far 9 95 10 - 2.1-11.1 HD2 ARG 144 - HA ARG 141 far 9 87 10 - 3.7-11.5 HD2 ARG 141 - HA GLU 142 far 9 86 10 - 2.5-7.8 HD3 ARG 141 - HA GLU 142 far 9 85 10 - 2.5-7.8 HD2 ARG 144 - HA GLU 142 far 0 69 0 - 6.3-10.9 HD2 ARG 140 - HA ARG 141 far 0 81 0 - 6.5-8.0 HD3 ARG 140 - HA ARG 141 far 0 93 0 - 6.6-8.0 HD3 ARG 144 - HA GLU 142 far 0 77 0 - 6.6-11.1 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 8.9-11.3 HD2 ARG 140 - HA GLU 142 far 0 63 0 - 9.0-11.5 Violated in 1 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (3.21, 4.24, 56.73 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 99 100 100 99 3.4-4.7 3.5/4771=72, 3.0/4772=57...(16) HD2 ARG 141 + HA ARG 141 OK 99 100 100 99 3.5-4.9 3.5/4771=72, 3.0/4772=57...(16) HD3 ARG 144 - HA ARG 141 far 9 89 10 - 2.1-11.1 HD3 ARG 141 - HA GLU 142 far 9 86 10 - 2.5-7.8 HD2 ARG 141 - HA GLU 142 far 9 85 10 - 2.5-7.8 HD2 ARG 144 - HA ARG 141 far 8 78 10 - 3.7-11.5 HD2 ARG 144 - HA GLU 142 far 0 61 0 - 6.3-10.9 HD2 ARG 140 - HA ARG 141 far 0 89 0 - 6.5-8.0 HD3 ARG 140 - HA ARG 141 far 0 97 0 - 6.6-8.0 HD3 ARG 144 - HA GLU 142 far 0 71 0 - 6.6-11.1 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 8.9-11.3 HD2 ARG 140 - HA GLU 142 far 0 71 0 - 9.0-11.5 Violated in 1 structures by 0.00 A. Peak 4776 from cnoeabs.peaks (8.19, 4.24, 56.73 ppm; 3.21 A): 3 out of 4 assignments used, quality = 1.00: H ARG 141 + HA ARG 141 OK 98 98 100 100 2.8-2.9 2.9=100 * H GLU 142 + HA ARG 141 OK 96 100 100 96 3.4-3.6 3.6=72, 7852/4771=47...(11) H GLU 142 + HA GLU 142 OK 86 86 100 100 2.3-2.9 2.9=100 H ARG 141 - HA GLU 142 far 12 82 15 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 4777 from cnoeabs.peaks (8.20, 1.82, 30.40 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.7-3.6 7841=100, ~4771=42...(27) H GLU 142 + HB2 ARG 141 OK 98 98 100 100 2.1-4.4 7851=83, 7852/1.8=75...(22) H GLU 131 - HB VAL 80 far 0 82 0 - 6.4-7.3 H ILE 136 - HB VAL 80 far 0 84 0 - 6.9-8.8 H THR 74 - HB3 MET 68 far 0 78 0 - 7.0-9.9 H THR 74 - HB VAL 80 far 0 74 0 - 8.9-10.2 H ILE 136 - HB2 ARG 141 far 0 90 0 - 9.0-11.3 H GLY 125 - HB VAL 80 far 0 57 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (4.24, 1.82, 30.40 ppm; 3.02 A): 3 out of 11 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLU 142 + HB2 ARG 141 OK 30 97 35 89 3.7-6.3 2.9/7851=35, ~7852=22...(22) HA SER 138 + HB2 ARG 141 OK 27 65 55 74 4.0-5.5 9717/1.8=26, 10469=25...(11) HA ALA 135 - HB VAL 80 far 0 67 0 - 6.2-8.4 HA LYS 93 - HB3 MET 68 far 0 80 0 - 6.6-9.5 HB THR 92 - HB3 MET 68 far 0 98 0 - 7.1-11.1 HA ALA 134 - HB2 ARG 141 far 0 63 0 - 8.2-11.3 HA ALA 134 - HB VAL 80 far 0 57 0 - 8.3-9.8 HA LYS 85 - HB VAL 80 far 0 87 0 - 9.5-10.8 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 9.6-11.6 HA2 GLY 50 - HB2 ARG 141 far 0 71 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (1.82, 1.82, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HB2 ARG 141 OK 100 100 - 100 HB3 MET 68 + HB3 MET 68 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 95 95 - 100 Peak 4780 from cnoeabs.peaks (1.89, 1.82, 30.40 ppm; 2.50 A): 2 out of 14 assignments used, quality = 1.00: * HB3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB3 MET 68 OK 68 83 100 82 1.6-3.5 1996/2.9=25, 1995/2.9=24...(17) HB2 LYS 24 - HB3 MET 68 far 14 94 15 - 2.0-14.8 HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 4.7-6.7 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.4-7.1 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 5.9-10.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.2-8.2 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 6.7-12.8 HG13 ILE 83 - HB VAL 80 far 0 62 0 - 7.5-8.4 HB3 LYS 85 - HB VAL 80 far 0 62 0 - 8.2-10.6 HB ILE 136 - HB2 ARG 141 far 0 73 0 - 8.5-11.2 HB ILE 136 - HB VAL 80 far 0 67 0 - 8.6-10.8 HB3 GLN 111 - HB3 MET 68 far 0 96 0 - 9.8-13.3 HB2 LYS 36 - HB3 MET 68 far 0 90 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 4781 from cnoeabs.peaks (1.61, 1.82, 30.40 ppm; 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HD2 LYS 24 - HB3 MET 68 far 11 76 15 - 4.5-16.6 HG2 ARG 144 - HB2 ARG 141 far 10 100 10 - 4.7-10.1 HB3 LEU 26 - HB3 MET 68 far 6 58 10 - 4.6-11.1 HG3 ARG 144 - HB2 ARG 141 far 5 97 5 - 4.8-10.9 HB2 LEU 79 - HB VAL 80 far 0 91 0 - 5.0-6.6 HG3 LYS 34 - HB3 MET 68 far 0 76 0 - 5.7-13.7 HG LEU 108 - HB3 MET 68 far 0 99 0 - 7.4-13.0 HB3 LEU 64 - HB3 MET 68 far 0 96 0 - 7.5-9.9 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 7.9-12.3 HG3 ARG 109 - HB VAL 80 far 0 57 0 - 9.5-12.6 HB2 LEU 87 - HB VAL 80 far 0 93 0 - 9.7-12.7 HB2 LEU 79 - HB3 MET 68 far 0 95 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (1.68, 1.82, 30.40 ppm; 2.85 A): 5 out of 14 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 78 78 100 100 1.8-1.8 1.8=100 HB VAL 71 + HB3 MET 68 OK 37 86 45 96 3.2-5.5 ~8506=17, ~8506=17...(31) HB2 LEU 95 + HB3 MET 68 OK 33 86 45 84 2.0-10.1 1977/2.9=12, ~10942=10...(32) HB3 LEU 95 + HB3 MET 68 OK 20 80 30 84 1.8-9.2 3137/1.8=11, ~10942=10...(35) HG LEU 26 - HB3 MET 68 far 0 98 0 - 5.4-11.0 HD2 LYS 93 - HB3 MET 68 far 0 98 0 - 5.8-12.7 HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 6.5-8.2 HG13 ILE 136 - HB VAL 80 far 0 54 0 - 6.9-10.0 HG LEU 97 - HB3 MET 68 far 0 99 0 - 7.0-14.1 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 8.3-14.2 HG2 ARG 124 - HB VAL 80 far 0 76 0 - 8.6-13.4 HG2 ARG 124 - HB3 MET 68 far 0 80 0 - 8.6-12.4 HB2 LYS 85 - HB VAL 80 far 0 82 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (3.20, 1.82, 30.40 ppm; 3.88 A): 2 out of 10 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-3.9 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-4.1 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 9 95 10 - 3.6-12.1 HD2 ARG 144 - HB2 ARG 141 far 9 87 10 - 5.3-12.3 HA VAL 73 - HB3 MET 68 far 0 94 0 - 6.6-10.5 HD3 ARG 124 - HB3 MET 68 far 0 90 0 - 7.2-14.1 HD3 ARG 140 - HB2 ARG 141 far 0 93 0 - 7.4-9.9 HD2 ARG 140 - HB2 ARG 141 far 0 81 0 - 7.5-9.8 HA VAL 73 - HB VAL 80 far 0 90 0 - 8.7-9.9 HB3 TYR 117 - HB VAL 80 far 0 84 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (3.21, 1.82, 30.40 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-4.1 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-3.9 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 9 89 10 - 3.6-12.1 HD2 ARG 144 - HB2 ARG 141 far 8 78 10 - 5.3-12.3 HA VAL 73 - HB3 MET 68 far 0 88 0 - 6.6-10.5 HD3 ARG 124 - HB3 MET 68 far 0 95 0 - 7.2-14.1 HD3 ARG 140 - HB2 ARG 141 far 0 97 0 - 7.4-9.9 HD2 ARG 140 - HB2 ARG 141 far 0 89 0 - 7.5-9.8 HA VAL 73 - HB VAL 80 far 0 84 0 - 8.7-9.9 HB3 TYR 117 - HB VAL 80 far 0 90 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (8.19, 1.82, 30.40 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 142 + HB2 ARG 141 OK 100 100 100 100 2.1-4.4 7851=86, 7852/1.8=78...(22) H ARG 141 + HB2 ARG 141 OK 98 98 100 100 2.7-3.6 7841=97, ~4771=42...(27) H GLU 131 - HB VAL 80 far 0 94 0 - 6.4-7.3 H ILE 136 - HB VAL 80 far 0 64 0 - 6.9-8.8 H THR 74 - HB3 MET 68 far 0 55 0 - 7.0-9.9 H THR 74 - HB VAL 80 far 0 52 0 - 8.9-10.2 H ILE 136 - HB2 ARG 141 far 0 71 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (8.20, 1.89, 30.40 ppm; 3.67 A): 3 out of 10 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.1-2.5 7841/1.8=84, 4.0=74...(23) H GLU 142 + HB3 ARG 141 OK 98 98 100 100 2.0-3.5 7852=97, 7851/1.8=65...(22) H ARG 141 + HB3 ARG 140 OK 90 90 100 100 2.8-4.2 7834/1.8=67, 3.6/4706=58...(21) H GLU 142 - HB3 ARG 140 far 4 86 5 - 4.8-6.8 H GLU 142 - HB2 ARG 144 far 0 53 0 - 6.5-9.3 H ARG 141 - HB2 ARG 144 far 0 57 0 - 6.8-10.8 H ILE 136 - HB3 ARG 140 far 0 77 0 - 7.0-8.2 H MET 11 - HB2 ARG 144 far 0 55 0 - 7.5-42.1 H ILE 136 - HB3 ARG 141 far 0 90 0 - 8.4-9.6 H ILE 136 - HB2 ARG 144 far 0 46 0 - 9.2-15.3 Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (4.24, 1.89, 30.40 ppm; 3.28 A): 4 out of 20 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 141 + HB3 ARG 140 OK 59 90 80 81 4.1-4.9 ~7834=25, 2.9/7842=23...(16) HA SER 138 + HB3 ARG 141 OK 57 65 100 87 2.7-3.8 9717=38, 10469/1.8=29...(15) HA GLU 142 + HB3 ARG 141 OK 41 97 45 93 4.3-5.5 2.9/7852=47, ~7851=25...(22) HA SER 138 - HB2 ARG 144 far 2 30 5 - 4.4-13.1 HA ARG 141 - HB2 ARG 144 far 0 57 0 - 4.8-12.1 HA2 GLY 50 - HB3 ARG 140 far 0 58 0 - 5.0-17.2 HA SER 138 - HB3 ARG 140 far 0 53 0 - 5.3-7.4 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 6.9-9.6 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.0-8.6 HA ALA 135 - HB2 ARG 144 far 0 35 0 - 7.1-17.3 HA LYS 85 - HB2 ARG 144 far 0 48 0 - 7.5-28.2 HA ALA 134 - HB3 ARG 140 far 0 51 0 - 7.7-10.0 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 8.0-9.9 HA ALA 134 - HB3 ARG 141 far 0 63 0 - 8.1-10.0 HA ALA 135 - HB3 ARG 140 far 0 60 0 - 8.6-10.3 HB THR 102 - HB2 ARG 144 far 0 56 0 - 9.3-27.2 HA ALA 134 - HB2 ARG 144 far 0 29 0 - 9.3-17.9 HA2 GLY 50 - HB2 ARG 144 far 0 33 0 - 9.5-26.0 HA2 GLY 50 - HB3 ARG 141 far 0 71 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (1.82, 1.89, 30.40 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 86 - HB2 ARG 144 far 0 36 0 - 4.8-23.9 HB2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.4-7.1 HB2 MET 11 - HB2 ARG 144 far 0 54 0 - 6.5-41.4 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.7-12.8 HD3 LYS 86 - HB3 ARG 140 far 0 63 0 - 9.4-17.3 Violated in 0 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 141 + HB3 ARG 141 OK 100 100 - 100 HB3 ARG 140 + HB3 ARG 140 OK 90 90 - 100 HB2 ARG 144 + HB2 ARG 144 OK 46 46 - 100 Peak 4790 from cnoeabs.peaks (1.61, 1.89, 30.40 ppm; 3.28 A): 3 out of 13 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.5-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.6-3.0 3.0=100 HG2 ARG 144 - HB3 ARG 140 far 13 90 15 - 4.2-10.3 HG2 ARG 144 - HB3 ARG 141 far 10 100 10 - 4.4-10.1 HG3 ARG 144 - HB3 ARG 141 far 5 97 5 - 3.8-10.8 HG2 ARG 141 - HB3 ARG 140 far 5 90 5 - 3.9-7.8 HG3 ARG 144 - HB3 ARG 140 far 4 85 5 - 4.1-10.2 HG3 ARG 109 - HB2 ARG 144 far 0 29 0 - 5.1-17.7 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 6.8-11.4 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.3-12.4 HG3 ARG 49 - HB3 ARG 140 far 0 87 0 - 7.9-18.2 HG3 ARG 109 - HB3 ARG 141 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (1.68, 1.89, 30.40 ppm; 2.90 A): 2 out of 14 assignments used, quality = 1.00: * HG3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.2-2.9 2.9=96, 1.8/4744=40...(45) HB2 ARG 145 - HB2 ARG 144 poor 15 48 30 - 3.8-6.1 HB2 ARG 145 - HB3 ARG 140 far 8 80 10 - 2.4-12.4 HG3 ARG 141 - HB3 ARG 140 far 5 90 5 - 3.9-8.0 HD2 LYS 86 - HB2 ARG 144 far 0 43 0 - 5.4-24.0 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 5.5-11.2 HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 5.9-6.9 HG13 ILE 136 - HB3 ARG 140 far 0 49 0 - 7.2-8.3 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 8.0-13.7 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 8.0-12.1 HG13 ILE 136 - HB2 ARG 144 far 0 27 0 - 8.4-15.8 HB2 LYS 85 - HB2 ARG 144 far 0 45 0 - 9.7-29.7 HD2 LYS 86 - HB3 ARG 140 far 0 73 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (3.20, 1.89, 30.40 ppm; 3.55 A): 6 out of 19 assignments used, quality = 1.00: * HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.9-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-4.0 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 67 67 100 100 1.9-4.1 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 49 50 100 100 2.0-3.6 4.0=72, 4931/1.8=31...(34) HD2 ARG 144 + HB2 ARG 144 OK 43 43 100 100 2.0-3.4 4.0=72, 4931/1.8=31...(34) HD3 ARG 144 - HB3 ARG 141 far 14 95 15 - 4.7-12.6 HD3 ARG 144 - HB3 ARG 140 far 12 82 15 - 3.6-12.0 HD2 ARG 144 - HB3 ARG 140 far 7 73 10 - 4.9-12.0 HD2 ARG 141 - HB3 ARG 140 far 5 90 5 - 5.0-8.8 HD3 ARG 141 - HB3 ARG 140 far 4 90 5 - 5.0-8.6 HD3 ARG 140 - HB2 ARG 144 far 2 48 5 - 3.1-13.3 HD2 ARG 140 - HB2 ARG 144 far 2 39 5 - 4.0-13.3 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 5.4-12.4 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 81 0 - 7.7-8.8 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 8.2-13.3 HB3 TYR 117 - HB3 ARG 140 far 0 77 0 - 8.9-14.4 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (3.21, 1.89, 30.40 ppm; 3.55 A): 6 out of 19 assignments used, quality = 1.00: * HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.9-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-4.0 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 75 75 100 100 1.9-4.1 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 45 45 100 100 2.0-3.6 4.0=72, 4931/1.8=28...(34) HD2 ARG 144 + HB2 ARG 144 OK 38 38 100 100 2.0-3.4 4.0=72, 4931/1.8=28...(34) HD3 ARG 144 - HB3 ARG 141 far 13 89 15 - 4.7-12.6 HD3 ARG 144 - HB3 ARG 140 far 11 75 15 - 3.6-12.0 HD2 ARG 144 - HB3 ARG 140 far 6 65 10 - 4.9-12.0 HD3 ARG 141 - HB3 ARG 140 far 5 90 5 - 5.0-8.6 HD2 ARG 141 - HB3 ARG 140 far 4 90 5 - 5.0-8.8 HD3 ARG 140 - HB2 ARG 144 far 3 52 5 - 3.1-13.3 HD2 ARG 140 - HB2 ARG 144 far 2 45 5 - 4.0-13.3 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 5.4-12.4 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 89 0 - 7.7-8.8 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 8.2-13.3 HB3 TYR 117 - HB3 ARG 140 far 0 83 0 - 8.9-14.4 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4794 from cnoeabs.peaks (8.19, 1.89, 30.40 ppm; 3.67 A): 3 out of 10 assignments used, quality = 1.00: * H GLU 142 + HB3 ARG 141 OK 100 100 100 100 2.0-3.5 7852=100, 7851/1.8=67...(22) H ARG 141 + HB3 ARG 141 OK 98 98 100 100 2.1-2.5 7841/1.8=81, 4.0=74...(23) H ARG 141 + HB3 ARG 140 OK 86 86 100 100 2.8-4.2 7834/1.8=65, 3.6/4706=58...(21) H GLU 142 - HB3 ARG 140 far 5 90 5 - 4.8-6.8 H GLU 142 - HB2 ARG 144 far 0 57 0 - 6.5-9.3 H ARG 141 - HB2 ARG 144 far 0 53 0 - 6.8-10.8 H ILE 136 - HB3 ARG 140 far 0 58 0 - 7.0-8.2 H MET 11 - HB2 ARG 144 far 0 46 0 - 7.5-42.1 H ILE 136 - HB3 ARG 141 far 0 71 0 - 8.4-9.6 H ILE 136 - HB2 ARG 144 far 0 33 0 - 9.2-15.3 Violated in 0 structures by 0.00 A. Peak 4795 from cnoeabs.peaks (8.20, 1.61, 27.30 ppm; 4.51 A): 4 out of 10 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 141 OK 100 100 100 100 3.3-4.5 7841/2.8=88, 7843=82...(27) H GLU 142 + HG2 ARG 141 OK 98 98 100 100 2.3-5.3 7852/2.8=81, 7851/2.8=75...(27) H GLU 142 + HG2 ARG 144 OK 29 97 75 40 4.7-8.3 4.6/9753=16, 7853=12...(6) H GLU 142 + HG3 ARG 144 OK 23 88 65 40 3.6-9.0 4.6/9753=15, 7853/1.8=12...(6) H ARG 141 - HG3 ARG 144 poor 18 92 60 33 4.4-9.5 7843=11, 4.6/7853=7...(7) H ARG 141 - HG2 ARG 144 poor 16 99 50 33 4.5-9.2 7843/1.8=9, 4.6/7853=8...(8) H ILE 136 - HG3 ARG 144 far 0 78 0 - 8.4-15.3 H MET 11 - HG3 ARG 144 far 0 89 0 - 9.5-41.6 H ILE 136 - HG2 ARG 144 far 0 89 0 - 9.6-15.6 H GLU 131 - HG3 ARG 49 far 0 48 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (4.24, 1.61, 27.30 ppm; 3.19 A): 2 out of 19 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 99 100 100 99 2.1-3.8 4772=73, 4771/2.8=62...(22) HA GLU 142 + HG2 ARG 141 OK 42 97 50 88 3.3-7.0 4772=27, ~7854=20...(20) HA ARG 141 - HG2 ARG 144 far 10 99 10 - 2.5-9.1 HA SER 138 - HG2 ARG 141 far 10 65 15 - 4.5-6.0 HA ARG 141 - HG3 ARG 144 far 9 92 10 - 3.0-10.2 HA SER 138 - HG3 ARG 144 far 8 55 15 - 2.3-13.3 HA SER 138 - HG2 ARG 144 far 6 64 10 - 4.0-12.9 HA GLU 142 - HG3 ARG 144 far 0 86 0 - 4.8-9.1 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 4.9-6.6 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 5.0-8.2 HA2 GLY 50 - HG3 ARG 49 far 0 36 0 - 6.6-7.4 HA ALA 135 - HG3 ARG 144 far 0 62 0 - 7.0-17.4 HA ALA 135 - HG2 ARG 144 far 0 71 0 - 8.5-17.4 HA ALA 134 - HG3 ARG 144 far 0 52 0 - 8.6-16.7 HA LYS 85 - HG3 ARG 144 far 0 82 0 - 8.9-27.8 HA2 GLY 50 - HG3 ARG 144 far 0 60 0 - 9.4-24.3 HA ALA 134 - HG2 ARG 141 far 0 63 0 - 9.5-12.4 HB THR 102 - HG3 ARG 144 far 0 91 0 - 9.6-25.7 HA ALA 135 - HG2 ARG 141 far 0 73 0 - 10.0-12.3 Violated in 3 structures by 0.02 A. Peak 4797 from cnoeabs.peaks (1.82, 1.61, 27.30 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HB2 ARG 141 - HG2 ARG 144 far 5 99 5 - 4.7-10.1 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.8-10.9 HD3 LYS 86 - HG3 ARG 144 far 0 64 0 - 6.1-23.1 HD3 LYS 86 - HG2 ARG 144 far 0 74 0 - 6.6-23.0 HB2 MET 11 - HG3 ARG 144 far 0 89 0 - 8.2-40.9 HB2 MET 11 - HG2 ARG 144 far 0 97 0 - 9.3-42.0 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (1.89, 1.61, 27.30 ppm; 2.89 A): 3 out of 20 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 88 89 100 100 2.5-3.0 3.0=94, 1.8/4904=34...(41) HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.6-3.0 3.0=94, 1.8/4897=33...(41) HB3 LYS 48 - HG3 ARG 49 poor 12 53 50 44 3.1-6.4 4.3/6467=12, 665/1.8=7...(11) HB2 LYS 48 - HG3 ARG 49 poor 9 45 20 - 2.8-6.6 HB3 ARG 140 - HG2 ARG 141 far 5 100 5 - 3.9-7.8 HB3 ARG 140 - HG2 ARG 144 far 5 99 5 - 4.2-10.3 HB3 ARG 141 - HG3 ARG 144 far 5 92 5 - 3.8-10.8 HB3 ARG 140 - HG3 ARG 144 far 5 91 5 - 4.1-10.2 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 4.4-10.1 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 7.3-12.4 HB2 LYS 86 - HG3 ARG 144 far 0 52 0 - 7.4-25.3 HB3 ARG 140 - HG3 ARG 49 far 0 60 0 - 7.9-18.2 HG13 ILE 83 - HG3 ARG 144 far 0 57 0 - 8.3-20.4 HB ILE 136 - HG2 ARG 144 far 0 71 0 - 8.4-14.0 HB2 LYS 86 - HG2 ARG 144 far 0 61 0 - 8.4-25.3 HB ILE 136 - HG3 ARG 49 far 0 38 0 - 8.5-14.8 HB ILE 136 - HG3 ARG 144 far 0 62 0 - 8.6-13.7 HB ILE 136 - HG2 ARG 141 far 0 73 0 - 9.6-11.7 HG13 ILE 83 - HG2 ARG 144 far 0 66 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 4799 from cnoeabs.peaks (1.61, 1.61, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + HG2 ARG 141 OK 100 100 - 100 HG2 ARG 144 + HG2 ARG 144 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 87 87 - 100 HG3 ARG 49 + HG3 ARG 49 OK 58 58 - 100 Peak 4800 from cnoeabs.peaks (1.68, 1.61, 27.30 ppm; 2.50 A): 1 out of 17 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 4.0-11.0 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 4.9-7.2 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 5.2-8.6 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 5.3-6.7 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.3-11.2 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.3-10.7 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 5.4-10.4 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 5.6-6.8 HD2 LYS 86 - HG3 ARG 144 far 0 75 0 - 5.7-23.3 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 6.1-9.0 HD2 LYS 86 - HG2 ARG 144 far 0 85 0 - 7.2-23.3 HG13 ILE 136 - HG3 ARG 144 far 0 50 0 - 7.9-15.3 HG2 ARG 140 - HG3 ARG 49 far 0 31 0 - 8.3-17.3 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 8.3-15.1 HG13 ILE 136 - HG3 ARG 49 far 0 30 0 - 9.0-15.7 HG13 ILE 136 - HG2 ARG 144 far 0 58 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (3.20, 1.61, 27.30 ppm; 3.57 A): 6 out of 22 assignments used, quality = 1.00: * HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 85 85 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 83 83 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 75 75 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 17 50 35 - 3.3-8.4 HD3 ARG 140 - HG3 ARG 144 far 8 82 10 - 4.3-11.4 HD3 ARG 144 - HG2 ARG 141 far 5 95 5 - 4.6-13.6 HD3 ARG 140 - HG2 ARG 144 far 5 92 5 - 3.2-11.9 HD2 ARG 140 - HG2 ARG 144 far 4 79 5 - 4.7-12.1 HG3 MET 46 - HG3 ARG 49 far 3 53 5 - 4.5-7.6 HD2 ARG 140 - HG3 ARG 144 far 0 69 0 - 5.5-11.6 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 52 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 87 0 - 6.3-13.7 HD2 ARG 140 - HG3 ARG 49 far 0 42 0 - 6.3-16.7 HD2 ARG 140 - HG2 ARG 141 far 0 81 0 - 6.4-10.9 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 4802 from cnoeabs.peaks (3.21, 1.61, 27.30 ppm; 3.54 A): 6 out of 22 assignments used, quality = 1.00: * HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 77 77 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 66 66 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 19 54 35 - 3.3-8.4 HD3 ARG 140 - HG3 ARG 144 far 9 87 10 - 4.3-11.4 HD3 ARG 140 - HG2 ARG 144 far 5 96 5 - 3.2-11.9 HD3 ARG 144 - HG2 ARG 141 far 4 89 5 - 4.6-13.6 HD2 ARG 140 - HG2 ARG 144 far 4 87 5 - 4.7-12.1 HG3 MET 46 - HG3 ARG 49 far 3 57 5 - 4.5-7.6 HD2 ARG 140 - HG3 ARG 144 far 0 77 0 - 5.5-11.6 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 56 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 78 0 - 6.3-13.7 HD2 ARG 140 - HG3 ARG 49 far 0 48 0 - 6.3-16.7 HD2 ARG 140 - HG2 ARG 141 far 0 89 0 - 6.4-10.9 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (8.19, 1.61, 27.30 ppm; 4.51 A): 4 out of 10 assignments used, quality = 1.00: * H GLU 142 + HG2 ARG 141 OK 100 100 100 100 2.3-5.3 7852/2.8=83, 7851/2.8=77...(27) H ARG 141 + HG2 ARG 141 OK 98 98 100 100 3.3-4.5 7841/2.8=85, 7843=79...(27) H GLU 142 + HG2 ARG 144 OK 30 99 75 40 4.7-8.3 4.6/9753=16, 7853=12...(6) H GLU 142 + HG3 ARG 144 OK 24 92 65 40 3.6-9.0 4.6/9753=15, 7853/1.8=12...(6) H ARG 141 - HG3 ARG 144 poor 17 88 60 32 4.4-9.5 7843=10, 4.6/7853=7...(7) H ARG 141 - HG2 ARG 144 poor 16 97 50 32 4.5-9.2 7843/1.8=9, 4.6/7853=8...(8) H ILE 136 - HG3 ARG 144 far 0 60 0 - 8.4-15.3 H MET 11 - HG3 ARG 144 far 0 78 0 - 9.5-41.6 H ILE 136 - HG2 ARG 144 far 0 69 0 - 9.6-15.6 H GLU 131 - HG3 ARG 49 far 0 58 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 4804 from cnoeabs.peaks (8.20, 1.68, 27.30 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.7-4.7 7841/2.8=86, 4.9=72...(27) H GLU 142 + HG3 ARG 141 OK 98 98 100 100 2.4-5.1 7854=88, 7852/2.8=79...(26) H ILE 136 - HG3 ARG 141 far 0 90 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (4.24, 1.68, 27.30 ppm; 3.59 A): 3 out of 13 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.1-4.0 3.8=82, 4771/2.8=74...(21) HA GLU 142 + HG3 ARG 141 OK 45 97 50 93 3.3-7.1 2.9/7854=40, 4796/1.8=25...(18) HA SER 138 + HG3 ARG 141 OK 42 65 75 86 2.7-6.3 9717/2.8=30...(14) HB THR 99 - HG2 ARG 89 poor 7 36 20 - 3.9-11.7 HA LYS 93 - HG2 ARG 89 far 0 51 0 - 6.4-10.7 HB THR 92 - HG2 ARG 89 far 0 68 0 - 7.0-8.3 HA THR 102 - HG2 ARG 89 far 0 45 0 - 7.0-15.4 HA ALA 134 - HG3 ARG 141 far 0 63 0 - 7.8-12.1 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 8.3-12.4 HA ILE 101 - HG2 ARG 89 far 0 42 0 - 8.7-15.0 HB THR 92 - HG LEU 26 far 0 66 0 - 9.3-15.9 HB THR 102 - HG2 ARG 89 far 0 68 0 - 9.4-17.0 HA LYS 85 - HG2 ARG 89 far 0 60 0 - 9.6-12.5 Violated in 1 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (1.82, 1.68, 27.30 ppm; 3.16 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 36 - HG LEU 26 far 3 68 5 - 4.2-11.8 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.0-10.1 HB3 MET 68 - HG LEU 26 far 0 68 0 - 5.4-11.0 HB3 LYS 24 - HG LEU 26 far 0 39 0 - 5.8-11.2 HB3 LEU 72 - HG LEU 26 far 0 57 0 - 7.6-15.0 HB3 LEU 72 - HG2 ARG 89 far 0 58 0 - 8.1-12.5 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 8.5-12.7 HB2 ARG 124 - HG LEU 26 far 0 46 0 - 8.7-19.6 Violated in 0 structures by 0.00 A. Peak 4807 from cnoeabs.peaks (1.89, 1.68, 27.30 ppm; 2.93 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 62 62 100 100 2.2-3.0 2.8=100 HB3 ARG 140 - HG3 ARG 141 far 5 100 5 - 3.9-8.0 HB2 LYS 24 - HG LEU 26 far 3 61 5 - 4.4-10.6 HB2 LYS 36 - HG LEU 26 far 3 57 5 - 2.0-10.3 HB3 LYS 93 - HG2 ARG 89 far 0 69 0 - 4.7-10.1 HB2 LYS 86 - HG2 ARG 89 far 0 36 0 - 4.9-10.3 HB3 LEU 69 - HG LEU 26 far 0 54 0 - 5.4-10.9 QE MET 68 - HG LEU 26 far 0 51 0 - 5.9-10.6 HB ILE 101 - HG2 ARG 89 far 0 61 0 - 6.5-14.7 HB3 GLN 111 - HG LEU 26 far 0 63 0 - 6.5-12.5 HG LEU 69 - HG LEU 26 far 0 35 0 - 7.1-11.6 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 8.0-12.1 HB3 LYS 85 - HG2 ARG 89 far 0 40 0 - 8.2-10.9 HB ILE 136 - HG3 ARG 141 far 0 73 0 - 8.3-11.8 HB3 LEU 69 - HG2 ARG 89 far 0 55 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 52 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4808 from cnoeabs.peaks (1.61, 1.68, 27.30 ppm; 2.50 A): 2 out of 14 assignments used, quality = 1.00: * HG2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 26 + HG LEU 26 OK 25 34 100 75 2.2-2.9 3.0=60, 3.9/6083=11...(7) HG3 LYS 36 - HG LEU 26 far 0 60 0 - 4.5-11.5 HB2 LEU 87 - HG2 ARG 89 far 0 65 0 - 5.2-9.0 HG3 LYS 34 - HG LEU 26 far 0 46 0 - 5.2-14.0 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 5.2-12.0 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 5.3-11.2 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 5.3-10.7 HB3 LEU 64 - HG LEU 26 far 0 63 0 - 6.3-11.6 HD2 LYS 24 - HG LEU 26 far 0 46 0 - 6.5-11.9 HG LEU 108 - HG2 ARG 89 far 0 69 0 - 7.5-11.0 HB2 LEU 97 - HG LEU 26 far 0 68 0 - 8.1-15.9 HG LEU 108 - HG LEU 26 far 0 68 0 - 8.6-15.5 HG3 ARG 109 - HG2 ARG 89 far 0 36 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (1.68, 1.68, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + HG3 ARG 141 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 66 66 - 100 HG2 ARG 89 + HG2 ARG 89 OK 55 55 - 100 Peak 4810 from cnoeabs.peaks (3.20, 1.68, 27.30 ppm; 3.30 A): 2 out of 11 assignments used, quality = 1.00: * HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 - HG LEU 26 far 0 48 0 - 5.7-15.2 HD3 ARG 144 - HG3 ARG 141 far 0 95 0 - 5.8-13.0 HD3 ARG 55 - HG LEU 26 far 0 57 0 - 6.0-15.7 HD2 ARG 144 - HG3 ARG 141 far 0 87 0 - 6.2-13.3 HD2 ARG 140 - HG3 ARG 141 far 0 81 0 - 6.8-10.7 HD3 ARG 140 - HG3 ARG 141 far 0 93 0 - 7.2-10.1 HD3 ARG 124 - HG LEU 26 far 0 57 0 - 8.4-20.5 HG3 MET 46 - HG LEU 26 far 0 60 0 - 8.9-14.6 HA VAL 73 - HG2 ARG 89 far 0 62 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4811 from cnoeabs.peaks (3.21, 1.68, 27.30 ppm; 3.33 A): 3 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 36 36 100 100 2.7-3.0 3.0=100 HD2 ARG 55 - HG LEU 26 far 0 41 0 - 5.7-15.2 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 5.8-13.0 HD3 ARG 55 - HG LEU 26 far 0 51 0 - 6.0-15.7 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 6.2-13.3 HD2 ARG 140 - HG3 ARG 141 far 0 89 0 - 6.8-10.7 HD3 ARG 140 - HG3 ARG 141 far 0 97 0 - 7.2-10.1 HD3 ARG 124 - HG LEU 26 far 0 62 0 - 8.4-20.5 HG3 MET 46 - HG LEU 26 far 0 64 0 - 8.9-14.6 HA VAL 73 - HG2 ARG 89 far 0 57 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (8.19, 1.68, 27.30 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 142 + HG3 ARG 141 OK 100 100 100 100 2.4-5.1 7854=91, 7852/2.8=81...(26) H ARG 141 + HG3 ARG 141 OK 98 98 100 100 2.7-4.7 7841/2.8=84, 4.9=72...(27) H ILE 136 - HG3 ARG 141 far 0 71 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (4.24, 3.20, 43.40 ppm; 5.41 A): 7 out of 31 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 3.5-4.9 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 3.4-4.7 5.2=100 HA GLU 142 + HD2 ARG 141 OK 78 97 85 95 2.5-7.8 ~7854=49, 4796/3.0=29...(12) HA SER 138 + HD2 ARG 141 OK 64 65 100 98 1.9-6.8 9717/3.5=47...(11) HA SER 138 + HD3 ARG 141 OK 62 64 100 97 2.7-6.3 9717/3.5=47...(10) HA GLU 142 + HD3 ARG 141 OK 54 95 60 95 2.5-7.8 ~7854=49, 4796/3.0=29...(12) HA ARG 141 + HD3 ARG 140 OK 44 80 55 99 6.6-8.0 ~7837=51, ~7834=49...(17) HA ARG 141 - HD3 ARG 144 poor 17 84 20 - 2.1-11.1 HA SER 138 - HD2 ARG 144 poor 16 36 45 - 3.0-15.0 HA GLU 142 - HD2 ARG 144 poor 12 60 20 - 6.3-10.9 HA GLU 142 - HD3 ARG 144 far 12 77 15 - 6.6-11.1 HA ARG 141 - HD2 ARG 144 far 10 65 15 - 3.7-11.5 HA SER 138 - HD3 ARG 144 far 7 48 15 - 3.0-15.0 HA ALA 134 - HD3 ARG 141 far 6 61 10 - 6.8-12.0 HA2 GLY 50 - HD3 ARG 140 far 2 50 5 - 5.2-16.5 HA ALA 135 - HD2 ARG 144 far 2 41 5 - 5.9-19.2 HA ALA 134 - HD2 ARG 141 far 0 63 0 - 7.2-11.6 HA ALA 135 - HD3 ARG 144 far 0 55 0 - 7.5-19.3 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.8-12.9 HA LYS 85 - HD3 ARG 144 far 0 73 0 - 7.8-30.0 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 7.9-12.6 HA ALA 134 - HD2 ARG 144 far 0 34 0 - 7.9-18.1 HA LYS 85 - HD2 ARG 144 far 0 56 0 - 8.0-29.9 HA ALA 134 - HD3 ARG 140 far 0 43 0 - 8.2-11.0 HA SER 138 - HD3 ARG 140 far 0 45 0 - 8.3-8.9 HA ALA 134 - HD3 ARG 144 far 0 46 0 - 8.8-18.2 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 8.9-11.3 HA THR 102 - HD3 ARG 144 far 0 57 0 - 9.1-27.2 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 9.2-10.5 HA THR 102 - HD2 ARG 144 far 0 42 0 - 9.6-27.6 HB THR 102 - HD2 ARG 144 far 0 64 0 - 9.9-28.1 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (1.82, 3.20, 43.40 ppm; 4.57 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-3.9 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-4.1 3.5=100 HB2 ARG 141 - HD3 ARG 144 far 13 84 15 - 3.6-12.1 HB2 ARG 141 - HD2 ARG 144 far 7 65 10 - 5.3-12.3 HD3 LYS 86 - HD3 ARG 144 far 6 57 10 - 5.8-25.3 HD3 LYS 86 - HD2 ARG 144 far 0 42 0 - 6.1-25.4 HB2 MET 11 - HD3 ARG 55 far 0 65 0 - 7.2-24.5 HB2 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.4-9.9 HB3 LYS 24 - HD3 ARG 55 far 0 39 0 - 8.3-19.7 HB2 MET 11 - HD2 ARG 144 far 0 62 0 - 8.4-42.4 HD3 LYS 86 - HD3 ARG 140 far 0 54 0 - 8.8-17.4 HB2 MET 11 - HD3 ARG 144 far 0 80 0 - 9.6-43.2 Violated in 0 structures by 0.00 A. Peak 4816 from cnoeabs.peaks (1.89, 3.20, 43.40 ppm; 4.03 A): 5 out of 30 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 1.9-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 1.9-4.0 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.0-3.6 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.0-3.4 4.0=100 HB ILE 136 - HD3 ARG 140 poor 18 52 35 - 4.2-6.7 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.6-12.0 HB3 ARG 141 - HD3 ARG 144 far 13 84 15 - 4.7-12.6 HB3 ARG 140 - HD2 ARG 144 far 10 65 15 - 4.9-12.0 HB3 ARG 140 - HD2 ARG 141 far 5 100 5 - 5.0-8.8 HB3 ARG 140 - HD3 ARG 141 far 5 99 5 - 5.0-8.6 HB2 ARG 144 - HD3 ARG 140 far 3 67 5 - 3.1-13.3 HB3 ARG 141 - HD2 ARG 144 far 3 65 5 - 5.4-12.4 HB2 LYS 86 - HD3 ARG 144 far 0 46 0 - 7.0-27.5 HB ILE 136 - HD3 ARG 144 far 0 55 0 - 7.2-15.6 HB ILE 136 - HD2 ARG 144 far 0 41 0 - 7.2-15.3 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.5-8.7 HB2 LYS 86 - HD2 ARG 144 far 0 34 0 - 7.5-27.6 HB ILE 136 - HD3 ARG 141 far 0 71 0 - 7.6-11.9 HB ILE 136 - HD2 ARG 141 far 0 73 0 - 7.9-12.0 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 8.2-13.3 HB3 GLN 111 - HD3 ARG 55 far 0 63 0 - 8.2-14.2 HG13 ILE 83 - HD2 ARG 144 far 0 37 0 - 8.2-22.6 HG13 ILE 83 - HD3 ARG 140 far 0 47 0 - 8.4-12.8 HB2 LYS 36 - HD3 ARG 55 far 0 57 0 - 8.8-19.9 HB3 LYS 48 - HD3 ARG 140 far 0 71 0 - 9.1-21.0 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 61 0 - 9.4-21.6 HG13 ILE 83 - HD3 ARG 144 far 0 50 0 - 9.5-22.9 HB3 GLN 111 - HD3 ARG 140 far 0 75 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (1.61, 3.20, 43.40 ppm; 3.74 A): 6 out of 22 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 65 65 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 61 61 100 100 2.2-3.0 3.0=100 HG3 ARG 144 - HD3 ARG 140 far 7 75 10 - 4.3-11.4 HG2 ARG 141 - HD3 ARG 144 far 4 84 5 - 4.6-13.6 HG2 ARG 144 - HD3 ARG 140 far 4 79 5 - 3.2-11.9 HG3 ARG 109 - HD3 ARG 140 far 2 43 5 - 4.4-11.3 HG3 ARG 109 - HD3 ARG 144 far 0 46 0 - 5.6-19.1 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 5.8-12.5 HG3 ARG 49 - HD3 ARG 140 far 0 77 0 - 6.0-16.4 HG2 ARG 144 - HD3 ARG 141 far 0 99 0 - 6.1-11.6 HG2 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.3-13.7 HB3 LEU 26 - HD3 ARG 55 far 0 34 0 - 6.3-17.9 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 6.8-12.2 HG3 ARG 109 - HD2 ARG 144 far 0 34 0 - 7.0-18.9 HG2 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.4-10.4 HD2 LYS 24 - HD3 ARG 55 far 0 46 0 - 8.6-22.7 HB3 LEU 64 - HD3 ARG 55 far 0 63 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 4818 from cnoeabs.peaks (1.68, 3.20, 43.40 ppm; 3.93 A): 3 out of 25 assignments used, quality = 1.00: * HG3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HB2 ARG 145 - HD3 ARG 140 poor 14 70 20 - 2.4-13.4 HB2 ARG 145 - HD3 ARG 144 far 7 73 10 - 3.9-7.9 HB2 ARG 145 - HD2 ARG 144 far 6 56 10 - 3.4-8.6 HG13 ILE 136 - HD3 ARG 140 far 4 41 10 - 4.9-7.3 HB ILE 58 - HD3 ARG 55 far 3 53 5 - 5.2-11.4 HG2 ARG 140 - HD3 ARG 144 far 2 46 5 - 4.4-12.1 HG2 ARG 140 - HD2 ARG 144 far 2 34 5 - 5.0-12.4 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 5.7-9.9 HG3 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.8-13.0 HG LEU 26 - HD3 ARG 55 far 0 67 0 - 6.0-15.7 HD2 LYS 86 - HD3 ARG 144 far 0 67 0 - 6.0-25.6 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 6.1-9.8 HG3 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.2-13.3 HD2 LYS 86 - HD2 ARG 144 far 0 50 0 - 6.5-25.6 HG3 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.2-10.1 HG13 ILE 136 - HD2 ARG 144 far 0 32 0 - 8.2-17.2 HG13 ILE 136 - HD3 ARG 144 far 0 44 0 - 8.7-17.8 HB2 ARG 145 - HD3 ARG 141 far 0 92 0 - 8.9-15.3 HD2 LYS 86 - HD3 ARG 140 far 0 63 0 - 9.2-17.2 HG13 ILE 136 - HD2 ARG 141 far 0 60 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 58 0 - 9.7-13.9 HB2 LYS 85 - HD3 ARG 144 far 0 69 0 - 10.0-31.4 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (3.20, 3.20, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD3 ARG 144 + HD3 ARG 144 OK 75 75 - 100 HD3 ARG 140 + HD3 ARG 140 OK 70 70 - 100 HD3 ARG 55 + HD3 ARG 55 OK 57 57 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 Peak 4820 from cnoeabs.peaks (3.21, 3.20, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD3 ARG 55 + HD3 ARG 55 OK 51 51 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Reference assignment not found: HD3 ARG 141 - HD2 ARG 141 Peak 4823 from cnoeabs.peaks (4.24, 3.21, 43.40 ppm; 5.60 A): 7 out of 29 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 3.4-4.7 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 3.5-4.9 5.2=100 HA GLU 142 + HD2 ARG 141 OK 78 95 85 96 2.5-7.8 ~7854=52, 4796/3.0=30...(12) HA SER 138 + HD3 ARG 141 OK 64 65 100 97 2.7-6.3 9717/3.5=48...(10) HA SER 138 + HD2 ARG 141 OK 62 64 100 98 1.9-6.8 9717/3.5=48...(11) HA GLU 142 + HD3 ARG 141 OK 56 97 60 96 2.5-7.8 ~7854=52, 4796/3.0=30...(12) HA ARG 141 + HD3 ARG 140 OK 54 91 60 99 6.6-8.0 ~7837=55, ~7834=53...(17) HA ARG 141 - HD3 ARG 144 poor 14 70 20 - 2.1-11.1 HA ARG 141 - HD2 ARG 140 poor 14 69 20 - 6.5-8.0 HA GLU 142 - HD3 ARG 144 poor 13 63 20 - 6.6-11.1 HA SER 138 - HD3 ARG 144 poor 8 38 20 - 3.0-15.0 HA ALA 134 - HD3 ARG 141 far 6 63 10 - 6.8-12.0 HA2 GLY 50 - HD2 ARG 140 far 4 41 10 - 6.6-16.1 HA2 GLY 50 - HD3 ARG 140 far 3 59 5 - 5.2-16.5 HA ALA 134 - HD2 ARG 141 far 0 61 0 - 7.2-11.6 HA ALA 135 - HD3 ARG 144 far 0 44 0 - 7.5-19.3 HA ALA 134 - HD2 ARG 140 far 0 36 0 - 7.5-10.3 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.8-12.9 HA LYS 85 - HD3 ARG 144 far 0 60 0 - 7.8-30.0 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 7.9-12.6 HA ALA 134 - HD3 ARG 140 far 0 52 0 - 8.2-11.0 HA SER 138 - HD2 ARG 140 far 0 38 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 54 0 - 8.3-8.9 HA ALA 134 - HD3 ARG 144 far 0 36 0 - 8.8-18.2 HA ALA 135 - HD2 ARG 140 far 0 43 0 - 8.9-10.5 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 8.9-11.3 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 9.0-11.5 HA THR 102 - HD3 ARG 144 far 0 45 0 - 9.1-27.2 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4824 from cnoeabs.peaks (1.82, 3.21, 43.40 ppm; 4.51 A): 2 out of 11 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-3.9 3.5=100 HB2 ARG 141 - HD3 ARG 144 far 10 70 15 - 3.6-12.1 HD3 LYS 86 - HD3 ARG 144 far 2 45 5 - 5.8-25.3 HB2 MET 11 - HD3 ARG 55 far 0 51 0 - 7.2-24.5 HB2 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.4-9.9 HB2 ARG 141 - HD2 ARG 140 far 0 69 0 - 7.5-9.8 HB3 LYS 24 - HD3 ARG 55 far 0 30 0 - 8.3-19.7 HD3 LYS 86 - HD2 ARG 140 far 0 45 0 - 8.6-16.7 HD3 LYS 86 - HD3 ARG 140 far 0 64 0 - 8.8-17.4 HB2 MET 11 - HD3 ARG 144 far 0 66 0 - 9.6-43.2 Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (1.89, 3.21, 43.40 ppm; 4.07 A): 7 out of 31 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 1.9-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 1.9-4.0 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 68 68 100 100 1.9-4.1 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.0-3.6 4.0=100 HB ILE 136 + HD2 ARG 140 OK 35 43 80 100 3.1-5.9 ~11575=38, ~11574=36...(28) HB ILE 136 + HD3 ARG 140 OK 28 61 45 100 4.2-6.7 ~11575=38, ~11574=36...(36) HB3 ARG 140 - HD3 ARG 144 poor 14 69 20 - 3.6-12.0 HB3 ARG 141 - HD3 ARG 144 far 10 70 15 - 4.7-12.6 HB3 ARG 140 - HD3 ARG 141 far 5 100 5 - 5.0-8.6 HB3 ARG 140 - HD2 ARG 141 far 5 99 5 - 5.0-8.8 HB2 ARG 144 - HD3 ARG 140 far 4 78 5 - 3.1-13.3 HB2 ARG 144 - HD2 ARG 140 far 3 57 5 - 4.0-13.3 HB2 LYS 86 - HD3 ARG 144 far 0 36 0 - 7.0-27.5 HG13 ILE 83 - HD2 ARG 140 far 0 40 0 - 7.2-13.0 HB ILE 136 - HD3 ARG 144 far 0 44 0 - 7.2-15.6 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.5-8.7 HB ILE 136 - HD3 ARG 141 far 0 73 0 - 7.6-11.9 HB3 ARG 141 - HD2 ARG 140 far 0 69 0 - 7.7-8.8 HB ILE 136 - HD2 ARG 141 far 0 71 0 - 7.9-12.0 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 8.2-13.3 HB3 GLN 111 - HD3 ARG 55 far 0 50 0 - 8.2-14.2 HG13 ILE 83 - HD3 ARG 140 far 0 57 0 - 8.4-12.8 HB2 LYS 36 - HD3 ARG 55 far 0 45 0 - 8.8-19.9 HB3 LYS 48 - HD3 ARG 140 far 0 83 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 64 0 - 9.3-13.6 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 72 0 - 9.4-21.6 HG13 ILE 83 - HD3 ARG 144 far 0 40 0 - 9.5-22.9 HB3 LYS 48 - HD2 ARG 140 far 0 61 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 86 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (1.61, 3.21, 43.40 ppm; 3.67 A): 4 out of 23 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.3-3.0 3.0=100 HG3 ARG 144 - HD3 ARG 140 far 9 86 10 - 4.3-11.4 HG3 ARG 109 - HD2 ARG 140 far 5 36 15 - 3.9-10.0 HG2 ARG 144 - HD3 ARG 140 far 5 91 5 - 3.2-11.9 HG2 ARG 141 - HD3 ARG 144 far 3 70 5 - 4.6-13.6 HG2 ARG 144 - HD2 ARG 140 far 3 68 5 - 4.7-12.1 HG3 ARG 109 - HD3 ARG 140 far 3 52 5 - 4.4-11.3 HG3 ARG 144 - HD2 ARG 140 far 0 64 0 - 5.5-11.6 HG3 ARG 109 - HD3 ARG 144 far 0 36 0 - 5.6-19.1 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 5.8-12.5 HG3 ARG 49 - HD3 ARG 140 far 0 88 0 - 6.0-16.4 HG2 ARG 144 - HD3 ARG 141 far 0 100 0 - 6.1-11.6 HG3 ARG 49 - HD2 ARG 140 far 0 66 0 - 6.3-16.7 HB3 LEU 26 - HD3 ARG 55 far 0 26 0 - 6.3-17.9 HG2 ARG 141 - HD2 ARG 140 far 0 69 0 - 6.4-10.9 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 6.8-12.2 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.4-10.4 HD2 LYS 24 - HD3 ARG 55 far 0 36 0 - 8.6-22.7 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 4827 from cnoeabs.peaks (1.68, 3.21, 43.40 ppm; 4.00 A): 5 out of 25 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 36 36 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HD2 ARG 140 OK 26 34 75 100 4.2-7.6 ~11575=34, ~11574=33...(44) HB2 ARG 145 - HD3 ARG 140 poor 16 81 20 - 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 poor 15 59 25 - 4.2-13.4 HB2 ARG 145 - HD3 ARG 144 far 6 60 10 - 3.9-7.9 HG13 ILE 136 - HD3 ARG 140 far 5 50 10 - 4.9-7.3 HB ILE 58 - HD3 ARG 55 far 2 41 5 - 5.2-11.4 HG2 ARG 140 - HD3 ARG 144 far 2 36 5 - 4.4-12.1 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 5.7-9.9 HG3 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.8-13.0 HG LEU 26 - HD3 ARG 55 far 0 52 0 - 6.0-15.7 HD2 LYS 86 - HD3 ARG 144 far 0 54 0 - 6.0-25.6 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 6.1-9.8 HG3 ARG 141 - HD2 ARG 140 far 0 69 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.2-10.1 HG13 ILE 136 - HD3 ARG 144 far 0 35 0 - 8.7-17.8 HD2 LYS 86 - HD2 ARG 140 far 0 53 0 - 8.8-16.6 HB2 ARG 145 - HD3 ARG 141 far 0 93 0 - 8.9-15.3 HD2 LYS 86 - HD3 ARG 140 far 0 74 0 - 9.2-17.2 HG13 ILE 136 - HD2 ARG 141 far 0 58 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 60 0 - 9.7-13.9 HB2 LYS 85 - HD3 ARG 144 far 0 55 0 - 10.0-31.4 Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (3.20, 3.21, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 81 81 - 100 HD3 ARG 144 + HD3 ARG 144 OK 61 61 - 100 HD2 ARG 140 + HD2 ARG 140 OK 49 49 - 100 HD3 ARG 55 + HD3 ARG 55 OK 45 45 - 100 Reference assignment not found: HD2 ARG 141 - HD3 ARG 141 Peak 4829 from cnoeabs.peaks (3.21, 3.21, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 86 86 - 100 HD3 ARG 144 + HD3 ARG 144 OK 55 55 - 100 HD2 ARG 140 + HD2 ARG 140 OK 55 55 - 100 HD3 ARG 55 + HD3 ARG 55 OK 40 40 - 100 Peak 4831 from cnoeabs.peaks (8.19, 4.25, 56.56 ppm; 3.31 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 142 + HA GLU 142 OK 100 100 100 100 2.3-2.9 2.9=100 H GLU 142 + HA ARG 141 OK 84 86 100 97 3.4-3.6 3.6=80, 7852/3.0=48...(13) H ARG 141 + HA ARG 141 OK 82 82 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 15 98 15 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (4.25, 4.25, 56.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 142 + HA GLU 142 OK 100 100 - 100 HA ARG 141 + HA ARG 141 OK 80 80 - 100 Peak 4833 from cnoeabs.peaks (1.98, 4.25, 56.56 ppm; 2.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.6-3.0 4839=84, 1.8/4834=68...(28) HB2 GLU 142 - HA ARG 141 far 0 86 0 - 4.5-6.6 QE MET 113 - HA ARG 141 far 0 83 0 - 9.8-13.9 Violated in 17 structures by 0.15 A. Peak 4834 from cnoeabs.peaks (2.10, 4.25, 56.56 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.4-3.0 4846=82, 1.8/4833=61...(26) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-6.6 Violated in 17 structures by 0.11 A. Peak 4835 from cnoeabs.peaks (2.32, 4.25, 56.56 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.0-3.3 4853=86, 1.8/4836=74...(24) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.3-6.6 Violated in 3 structures by 0.01 A. Peak 4836 from cnoeabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.1-3.2 4860=64, 1.8/4835=63...(14) HG3 GLU 142 - HA ARG 141 far 13 86 15 - 3.5-6.7 Violated in 14 structures by 0.05 A. Peak 4837 from cnoeabs.peaks (8.27, 4.25, 56.56 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 143 + HA GLU 142 OK 100 100 100 100 2.2-3.5 3.6=98, 7870/10518=52...(11) H GLY 143 + HA ARG 141 OK 32 86 60 61 3.4-6.9 7865=20, 4.6/7850=16...(9) Violated in 0 structures by 0.00 A. Peak 4838 from cnoeabs.peaks (8.19, 1.98, 29.77 ppm; 3.22 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.1-3.7 7858=100, 7859/1.8=70...(15) H ARG 141 + HB2 GLU 142 OK 26 98 65 41 4.4-6.3 4.6/7858=30, 7864/7866=8...(4) Violated in 6 structures by 0.10 A. Peak 4839 from cnoeabs.peaks (4.25, 1.98, 29.77 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.6-3.0 4833=100, 4834/1.8=75...(29) HA SER 138 - HB2 GLU 142 far 9 90 10 - 4.0-9.0 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 4.5-6.6 HA ARG 140 - HB2 GLU 142 far 0 63 0 - 4.8-7.2 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 8.9-13.4 Violated in 7 structures by 0.02 A. Peak 4840 from cnoeabs.peaks (1.98, 1.98, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HB2 GLU 142 OK 100 100 - 100 Peak 4841 from cnoeabs.peaks (2.10, 1.98, 29.77 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4842 from cnoeabs.peaks (2.32, 1.98, 29.77 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4843 from cnoeabs.peaks (2.27, 1.98, 29.77 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-2.9 3.0=91, 4836/4833=47...(22) Violated in 0 structures by 0.00 A. Peak 4844 from cnoeabs.peaks (8.27, 1.98, 29.77 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HB2 GLU 142 OK 100 100 100 100 3.3-4.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 4845 from cnoeabs.peaks (8.19, 2.10, 29.77 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.2-4.0 7859=100, 7858/1.8=88...(15) H GLU 131 + HB2 GLU 131 OK 82 82 100 100 2.9-3.5 4.0=68, 4447/1.8=58...(26) H ARG 141 - HB3 GLU 142 far 15 98 15 - 4.6-6.3 H ILE 136 - HB2 GLU 131 far 0 54 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 4846 from cnoeabs.peaks (4.25, 2.10, 29.77 ppm; 2.85 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.4-3.0 4834=100, 4833/1.8=68...(29) HA ARG 140 - HB3 GLU 142 far 6 63 10 - 4.2-7.9 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 5.5-6.6 HA SER 138 - HB3 GLU 142 far 0 90 0 - 5.8-8.9 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 7.3-8.7 Violated in 3 structures by 0.02 A. Peak 4847 from cnoeabs.peaks (1.98, 2.10, 29.77 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HB2 GLU 131 far 0 82 0 - 7.2-9.7 HG3 GLU 122 - HB2 GLU 131 far 0 64 0 - 9.3-17.5 QE MET 113 - HB3 GLU 142 far 0 99 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 4848 from cnoeabs.peaks (2.10, 2.10, 29.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HB3 GLU 142 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 80 80 - 100 Peak 4849 from cnoeabs.peaks (2.32, 2.10, 29.77 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLU 120 - HB2 GLU 131 far 0 83 0 - 7.0-13.5 HG2 GLU 120 - HB2 GLU 131 far 0 58 0 - 7.0-14.0 Violated in 0 structures by 0.00 A. Peak 4850 from cnoeabs.peaks (2.27, 2.10, 29.77 ppm; 2.86 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.8-3.0 3.0=87, 1.8/4855=69...(21) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.3-3.0 2.9=94, 4435/3.0=38...(20) HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 6.2-9.0 HG2 GLU 120 - HB2 GLU 131 far 0 54 0 - 7.0-14.0 HB3 MET 113 - HB2 GLU 131 far 0 85 0 - 8.6-13.9 HG2 MET 113 - HB2 GLU 131 far 0 58 0 - 8.8-13.6 HG3 GLU 81 - HB2 GLU 131 far 0 76 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4851 from cnoeabs.peaks (8.27, 2.10, 29.77 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HB3 GLU 142 OK 100 100 100 100 1.7-4.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (8.19, 2.32, 36.46 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 142 + HG2 GLU 142 OK 100 100 100 100 3.0-4.4 7860=100, 7861/1.8=86...(13) H ARG 141 - HG2 GLU 142 poor 18 98 30 62 5.2-6.8 4.6/7860=45, 4838/3.0=15...(4) H THR 74 - HG3 GLU 120 poor 13 37 35 - 4.1-8.8 H ARG 124 - HG3 GLU 120 poor 12 55 45 50 4.2-6.9 3.9/4854=13...(10) H GLU 131 - HG3 GLU 120 far 0 74 0 - 7.2-12.5 H ILE 136 - HG3 GLU 120 far 0 47 0 - 9.6-14.4 Violated in 1 structures by 0.02 A. Peak 4853 from cnoeabs.peaks (4.25, 2.32, 36.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.0-3.3 4835=100, 4836/1.8=80...(24) HA ARG 140 - HG2 GLU 142 far 9 63 15 - 4.5-9.0 HA SER 138 - HG2 GLU 142 far 5 90 5 - 4.7-9.2 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.3-6.6 HB THR 102 - HG2 GLU 142 far 0 90 0 - 9.1-22.6 HA LEU 95 - HG3 GLU 120 far 0 51 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 4854 from cnoeabs.peaks (1.98, 2.32, 36.46 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 28 72 85 46 2.6-5.8 9495/9494=17, 2234=9...(11) QE MET 113 - HG3 GLU 120 far 7 74 10 - 3.1-10.4 HG3 GLU 122 - HG3 GLU 120 far 0 57 0 - 6.0-9.5 HB3 GLU 75 - HG3 GLU 120 far 0 74 0 - 6.9-14.4 HB2 LYS 34 - HG3 GLU 120 far 0 55 0 - 8.0-22.1 HB3 GLU 37 - HG3 GLU 120 far 0 45 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 4855 from cnoeabs.peaks (2.10, 2.32, 36.46 ppm; 2.76 A): 1 out of 9 assignments used, quality = 0.99: * HB3 GLU 142 + HG2 GLU 142 OK 99 100 100 99 2.2-2.9 3.0=78, 4834/4835=41...(22) HB VAL 73 - HG3 GLU 120 far 5 53 10 - 4.1-8.7 HB2 PRO 129 - HG3 GLU 120 far 0 57 0 - 5.9-11.7 HG2 GLU 122 - HG3 GLU 120 far 0 59 0 - 6.5-10.2 HB2 GLU 131 - HG3 GLU 120 far 0 72 0 - 7.0-13.5 HG2 PRO 118 - HG3 GLU 120 far 0 72 0 - 7.2-11.2 HB2 GLU 75 - HG3 GLU 120 far 0 49 0 - 8.3-14.1 HD2 ARG 49 - HG3 GLU 120 far 0 45 0 - 8.7-13.8 HB2 LEU 26 - HG3 GLU 120 far 0 49 0 - 9.8-16.7 Violated in 2 structures by 0.01 A. Peak 4856 from cnoeabs.peaks (2.32, 2.32, 36.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HG2 GLU 142 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 74 74 - 100 Peak 4857 from cnoeabs.peaks (2.27, 2.32, 36.46 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 + HG3 GLU 120 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 MET 113 - HG3 GLU 120 far 0 77 0 - 7.0-12.4 HG3 PRO 129 - HG3 GLU 120 far 0 71 0 - 7.1-12.3 HG2 GLU 131 - HG3 GLU 120 far 0 77 0 - 7.2-14.8 HG2 MET 113 - HG3 GLU 120 far 0 51 0 - 7.4-12.0 HG3 GLU 75 - HG3 GLU 120 far 0 65 0 - 7.7-13.7 HG3 GLU 81 - HG3 GLU 120 far 0 68 0 - 7.9-13.1 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (8.27, 2.32, 36.46 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 143 + HG2 GLU 142 OK 100 100 100 100 3.0-5.2 4.9=100 H VAL 71 - HG3 GLU 120 poor 6 41 65 21 3.4-10.6 4.4/4038=7, 3.9/9971=6...(4) H LEU 39 - HG3 GLU 120 far 4 77 5 - 7.5-14.7 H ALA 105 - HG2 GLU 142 far 0 93 0 - 8.8-21.4 Violated in 0 structures by 0.00 A. Peak 4859 from cnoeabs.peaks (8.19, 2.27, 36.46 ppm; 3.67 A): 3 out of 7 assignments used, quality = 1.00: * H GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.5-4.0 7861=100, 7860/1.8=77...(13) H GLU 131 + HG2 GLU 131 OK 84 84 100 100 3.5-4.6 4461/1.8=76, 3.0/4435=63...(21) H THR 74 + HG3 GLU 75 OK 32 36 90 97 2.8-5.6 3.2/6798=52, ~2224=34...(18) H ARG 141 - HG3 GLU 142 far 15 98 15 - 4.1-6.4 H ILE 136 - HG2 GLU 131 far 0 55 0 - 6.4-8.3 H THR 74 - HG2 GLU 90 far 0 37 0 - 7.9-12.1 H THR 74 - HG3 GLU 90 far 0 20 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (4.25, 2.27, 36.46 ppm; 3.52 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.1-3.2 4836=100, 4835/1.8=81...(14) HA ARG 141 - HG3 GLU 142 far 14 97 15 - 3.5-6.7 HA ARG 140 - HG3 GLU 142 far 9 63 15 - 3.7-9.0 HB THR 99 - HG2 GLU 90 far 3 61 5 - 4.9-11.3 HB THR 99 - HG3 GLU 90 far 2 35 5 - 3.3-12.7 HA SER 138 - HG3 GLU 142 far 0 90 0 - 5.3-8.3 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.2-7.8 HA LEU 95 - HG3 GLU 75 far 0 50 0 - 6.3-13.1 HA LEU 95 - HG2 GLU 90 far 0 50 0 - 7.4-13.1 HB THR 92 - HG2 GLU 90 far 0 75 0 - 8.1-9.5 HB THR 92 - HG3 GLU 90 far 0 45 0 - 8.2-9.9 HA LYS 85 - HG3 GLU 90 far 0 26 0 - 8.7-10.9 HA LEU 95 - HG3 GLU 90 far 0 29 0 - 8.7-13.6 HA LYS 85 - HG2 GLU 90 far 0 46 0 - 8.9-10.9 HB THR 102 - HG3 GLU 142 far 0 90 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (1.98, 2.27, 36.46 ppm; 2.90 A): 4 out of 13 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.2-2.9 4843=100, 4833/4836=47...(20) HB3 GLU 75 + HG3 GLU 75 OK 72 72 100 100 2.2-3.0 3.0=93, 2227/1.8=68...(26) HB3 GLU 90 + HG2 GLU 90 OK 53 54 100 98 2.4-3.0 3.0=92, 3.0/2911=18...(12) HB3 GLU 90 + HG3 GLU 90 OK 30 31 100 98 2.6-3.0 3.0=92, 3.0/2911=17...(15) HB3 GLU 90 - HG3 GLU 75 far 0 54 0 - 5.3-9.6 QE MET 113 - HG2 GLU 131 far 0 84 0 - 6.6-9.7 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 7.0-11.9 QE MET 59 - HG3 GLU 90 far 0 45 0 - 7.6-13.5 HB3 GLU 75 - HG2 GLU 90 far 0 73 0 - 7.7-11.2 QE MET 59 - HG2 GLU 90 far 0 75 0 - 7.9-12.9 HB3 ARG 124 - HG3 GLU 75 far 0 70 0 - 8.4-11.6 HG3 GLU 122 - HG2 GLU 131 far 0 66 0 - 9.4-17.1 QE MET 113 - HG3 GLU 75 far 0 72 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 4862 from cnoeabs.peaks (2.10, 2.27, 36.46 ppm; 2.68 A): 3 out of 13 assignments used, quality = 1.00: * HB3 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.8-3.0 3.0=71, 4855/1.8=62...(21) HB2 GLU 131 + HG2 GLU 131 OK 80 82 100 98 2.3-3.0 2.9=77, 3.0/4435=33...(20) HB2 GLU 75 + HG3 GLU 75 OK 48 48 100 99 2.5-3.0 3.0=73, 1.8/2222=48...(22) HB VAL 73 - HG3 GLU 75 far 0 52 0 - 5.4-7.2 HG2 PRO 118 - HG2 GLU 131 far 0 82 0 - 6.7-14.8 HB2 PRO 129 - HG2 GLU 131 far 0 66 0 - 7.2-9.7 HB VAL 73 - HG2 GLU 90 far 0 52 0 - 7.8-11.8 HB VAL 73 - HG3 GLU 90 far 0 30 0 - 8.0-11.9 HB2 GLU 75 - HG2 GLU 90 far 0 48 0 - 8.3-12.1 HB2 GLU 75 - HG3 GLU 90 far 0 27 0 - 8.7-13.4 HB2 LEU 26 - HG3 GLU 75 far 0 48 0 - 9.5-16.4 HB VAL 73 - HG2 GLU 131 far 0 62 0 - 9.8-15.2 HG2 GLU 122 - HG2 GLU 131 far 0 68 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (2.32, 2.27, 36.46 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 120 - HG2 GLU 131 far 0 85 0 - 7.2-14.8 HG2 GLU 120 - HG2 GLU 131 far 0 60 0 - 7.5-14.3 HG3 GLU 120 - HG3 GLU 75 far 0 73 0 - 7.7-13.7 HG2 GLU 120 - HG3 GLU 75 far 0 50 0 - 8.6-14.9 HB2 PRO 98 - HG3 GLU 90 far 0 29 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 4864 from cnoeabs.peaks (2.27, 2.27, 36.46 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 142 + HG3 GLU 142 OK 100 100 - 100 HG2 GLU 131 + HG2 GLU 131 OK 87 87 - 100 HG2 GLU 90 + HG2 GLU 90 OK 76 76 - 100 HG3 GLU 75 + HG3 GLU 75 OK 64 64 - 100 HG3 GLU 90 + HG3 GLU 90 OK 35 35 - 100 Peak 4865 from cnoeabs.peaks (8.27, 2.27, 36.46 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * H GLY 143 + HG3 GLU 142 OK 100 100 100 100 3.4-5.3 4.9=100 H VAL 71 + HG3 GLU 75 OK 40 40 100 99 5.7-7.4 4.0/8512=96, 3.9/9971=56...(6) H ALA 105 - HG2 GLU 90 far 3 66 5 - 8.0-11.5 H ALA 105 - HG3 GLU 90 far 0 38 0 - 8.5-11.1 H VAL 71 - HG2 GLU 90 far 0 41 0 - 8.7-13.6 H VAL 71 - HG3 GLU 90 far 0 23 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 4866 from cnoeabs.peaks (8.27, 3.93, 45.14 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HA2 GLY 143 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4867 from cnoeabs.peaks (3.93, 3.93, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA2 GLY 143 OK 100 100 - 100 Peak 4868 from cnoeabs.peaks (3.97, 3.93, 45.14 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 138 - HA2 GLY 143 far 0 71 0 - 7.7-12.1 HB3 SER 103 - HA2 GLY 143 far 0 97 0 - 8.0-17.8 HA LYS 114 - HA2 GLY 143 far 0 68 0 - 8.4-22.0 HA PHE 106 - HA2 GLY 143 far 0 93 0 - 8.6-15.9 HB3 SER 138 - HA2 GLY 143 far 0 71 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (8.03, 3.93, 45.14 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 144 + HA2 GLY 143 OK 100 100 100 100 2.1-3.6 3.5=100 H ARG 145 + HA2 GLY 143 OK 21 76 35 80 3.9-6.2 4.6/7875=38...(8) H THR 51 - HA2 GLY 143 far 0 89 0 - 8.7-25.6 Violated in 0 structures by 0.00 A. Peak 4870 from cnoeabs.peaks (8.27, 3.97, 45.14 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + HA3 GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4871 from cnoeabs.peaks (3.93, 3.97, 45.14 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HA3 GLY 143 far 0 71 0 - 7.2-16.3 HB3 SER 103 - HA3 GLY 143 far 0 60 0 - 7.9-19.2 Violated in 0 structures by 0.00 A. Peak 4872 from cnoeabs.peaks (3.97, 3.97, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA3 GLY 143 OK 100 100 - 100 Peak 4873 from cnoeabs.peaks (8.03, 3.97, 45.14 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 144 + HA3 GLY 143 OK 100 100 100 100 2.1-3.6 3.5=100 H ARG 145 + HA3 GLY 143 OK 26 76 55 61 4.2-6.1 3.6/10519=40...(6) H THR 51 - HA3 GLY 143 far 0 89 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 4874 from cnoeabs.peaks (8.03, 4.36, 55.57 ppm; 2.72 A): 2 out of 2 assignments used, quality = 0.99: * H ARG 144 + HA ARG 144 OK 98 100 100 98 2.8-2.9 3.0=78, 7878/4876=38...(14) H ARG 145 + HA ARG 144 OK 67 76 100 89 3.5-3.6 7887=65, 7888/4876=29...(9) Violated in 19 structures by 0.07 A. Peak 4875 from cnoeabs.peaks (4.36, 4.36, 55.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HA ARG 144 OK 100 100 - 100 Peak 4876 from cnoeabs.peaks (1.87, 4.36, 55.57 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 144 + HA ARG 144 OK 99 100 100 99 2.3-2.9 3.0=72, 1.8/4877=56...(33) HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.3-12.5 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 6.9-11.2 Violated in 2 structures by 0.02 A. Peak 4877 from cnoeabs.peaks (1.73, 4.36, 55.57 ppm; 2.96 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=97, 1.8/4876=75...(32) HG3 ARG 140 - HA ARG 144 far 5 97 5 - 4.4-12.2 HD2 LYS 86 - HA ARG 144 far 0 60 0 - 5.5-22.6 HB3 ARG 109 - HA ARG 144 far 0 99 0 - 6.6-19.1 HB ILE 83 - HA ARG 144 far 0 76 0 - 9.7-20.8 Violated in 18 structures by 0.04 A. Peak 4878 from cnoeabs.peaks (1.60, 4.36, 55.57 ppm; 2.96 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-3.2 3.0/4876=52, 3.0/4877=47...(46) HG3 ARG 144 + HA ARG 144 OK 93 93 100 100 3.6-4.0 3.0/4876=52, 3.0/4877=47...(46) HG3 ARG 109 - HA ARG 144 far 0 73 0 - 6.0-16.6 HG2 ARG 141 - HA ARG 144 far 0 100 0 - 7.3-11.2 Violated in 2 structures by 0.01 A. Peak 4879 from cnoeabs.peaks (1.62, 4.36, 55.57 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HA ARG 144 OK 100 100 100 100 3.6-4.0 3.0/4876=59, 3.0/4877=54...(46) HG2 ARG 144 + HA ARG 144 OK 93 93 100 100 2.6-3.2 3.0/4876=59, 3.0/4877=54...(46) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (3.18, 4.36, 55.57 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-5.0 4.0/4876=70, 4.0/4877=66...(38) HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.8-4.6 4.0/4876=70, 4.0/4877=66...(38) HD2 ARG 141 - HA ARG 144 far 0 87 0 - 8.3-12.2 HD3 ARG 141 - HA ARG 144 far 0 78 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (3.19, 4.36, 55.57 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.8-4.6 4.0/4876=70, 4.0/4877=66...(38) HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-5.0 4.0/4876=70, 4.0/4877=66...(38) HD3 ARG 140 - HA ARG 144 far 3 65 5 - 3.7-14.0 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 8.3-12.2 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 4882 from cnoeabs.peaks (8.01, 4.36, 55.57 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 145 + HA ARG 144 OK 100 100 100 100 3.5-3.6 7887=100, 7888/4876=47...(8) H ARG 144 + HA ARG 144 OK 74 76 100 98 2.8-2.9 3.0=83, 4.0/4876=28...(14) H ARG 140 - HA ARG 144 far 0 93 0 - 5.7-10.6 H ALA 104 - HA ARG 144 far 0 98 0 - 8.5-23.6 Violated in 13 structures by 0.02 A. Peak 4883 from cnoeabs.peaks (8.03, 1.87, 30.76 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 144 + HB2 ARG 144 OK 100 100 100 100 3.3-3.9 7878=100, 3.0/4876=71...(21) H ARG 145 + HB2 ARG 144 OK 74 76 100 98 2.2-3.4 7888=65, 3.6/4876=59...(12) H ARG 144 - HB3 ARG 141 far 0 57 0 - 5.4-9.5 H ARG 145 - HB3 ARG 141 far 0 36 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 4884 from cnoeabs.peaks (4.36, 1.87, 30.76 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 144 - HB3 ARG 141 far 0 57 0 - 6.9-11.2 HB THR 51 - HB2 ARG 144 far 0 100 0 - 8.4-21.4 HB THR 51 - HB3 ARG 141 far 0 57 0 - 8.8-17.9 Violated in 0 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (1.87, 1.87, 30.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 144 + HB2 ARG 144 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 46 46 - 100 Peak 4886 from cnoeabs.peaks (1.73, 1.87, 30.76 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 5.1-12.2 HD2 LYS 86 - HB2 ARG 144 far 0 60 0 - 5.4-24.0 HB3 ARG 109 - HB2 ARG 144 far 0 99 0 - 5.4-20.2 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.5-11.1 HG3 ARG 140 - HB3 ARG 141 far 0 52 0 - 6.0-7.0 HB ILE 83 - HB2 ARG 144 far 0 76 0 - 9.0-21.8 Violated in 0 structures by 0.00 A. Peak 4887 from cnoeabs.peaks (1.60, 1.87, 30.76 ppm; 3.16 A): 3 out of 8 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 56 56 100 100 2.2-3.0 2.8=100 HG2 ARG 144 - HB3 ARG 141 far 6 57 10 - 4.4-10.1 HG3 ARG 144 - HB3 ARG 141 far 2 48 5 - 3.8-10.8 HG3 ARG 109 - HB2 ARG 144 far 0 73 0 - 5.1-17.7 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 7.3-12.4 HG3 ARG 109 - HB3 ARG 141 far 0 35 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4888 from cnoeabs.peaks (1.62, 1.87, 30.76 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.5-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 2.2-3.0 2.8=100 HG3 ARG 144 - HB3 ARG 141 far 3 57 5 - 3.8-10.8 HG2 ARG 144 - HB3 ARG 141 far 2 48 5 - 4.4-10.1 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 7.3-12.4 Violated in 0 structures by 0.00 A. Peak 4889 from cnoeabs.peaks (3.18, 1.87, 30.76 ppm; 3.90 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.4 4.0=95, 4922/1.8=41...(34) HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.6 4.0=95, 4922/1.8=40...(34) HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 1.9-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.2-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 8 56 15 - 4.7-12.6 HD2 ARG 144 - HB3 ARG 141 far 3 57 5 - 5.4-12.4 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 8.2-13.3 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4890 from cnoeabs.peaks (3.19, 1.87, 30.76 ppm; 3.92 A): 4 out of 10 assignments used, quality = 1.00: * HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.6 4.0=97, 4922/1.8=40...(34) HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.4 4.0=97, 4922/1.8=41...(34) HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 1.9-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.2-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 141 far 9 57 15 - 4.7-12.6 HD3 ARG 140 - HB2 ARG 144 far 3 65 5 - 3.1-13.3 HD2 ARG 144 - HB3 ARG 141 far 3 56 5 - 5.4-12.4 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 7.5-8.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 8.2-13.3 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4891 from cnoeabs.peaks (8.01, 1.87, 30.76 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 144 OK 100 100 100 100 2.2-3.4 7888=100, 7887/4876=88...(10) H ARG 144 + HB2 ARG 144 OK 76 76 100 100 3.3-3.9 4.0=88, 3.0/4876=80...(21) H ARG 140 + HB3 ARG 141 OK 47 48 100 97 4.1-4.8 ~7841=38, 10509/7852=35...(22) H ARG 144 - HB3 ARG 141 far 2 36 5 - 5.4-9.5 H ARG 140 - HB2 ARG 144 far 0 93 0 - 6.1-10.7 H ARG 145 - HB3 ARG 141 far 0 57 0 - 6.8-11.8 H ALA 104 - HB2 ARG 144 far 0 98 0 - 8.7-25.0 Violated in 0 structures by 0.00 A. Peak 4892 from cnoeabs.peaks (8.03, 1.73, 30.76 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.5-3.4 7878/1.8=84, 4.0=76...(19) H ARG 145 + HB3 ARG 144 OK 75 76 100 99 1.7-3.9 4.3=64, 7888/1.8=60...(15) Violated in 0 structures by 0.00 A. Peak 4893 from cnoeabs.peaks (4.36, 1.73, 30.76 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 51 - HB3 ARG 144 far 0 100 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 4894 from cnoeabs.peaks (1.87, 1.73, 30.76 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 140 - HB3 ARG 144 far 0 83 0 - 5.2-10.8 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 5.5-11.1 Violated in 0 structures by 0.00 A. Peak 4895 from cnoeabs.peaks (1.73, 1.73, 30.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 144 + HB3 ARG 144 OK 100 100 - 100 Peak 4896 from cnoeabs.peaks (1.60, 1.73, 30.76 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.6-3.0 3.0=99, 1.8/4913=34...(43) HG3 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.2-2.4 3.0=99, 1.8/4904=35...(43) HG3 ARG 109 - HB3 ARG 144 far 0 73 0 - 4.5-16.3 HG2 ARG 141 - HB3 ARG 144 far 0 100 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.62, 1.73, 30.76 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-2.4 3.0=93, 1.8/4904=34...(43) HG2 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.6-3.0 3.0=93, 1.8/4913=33...(43) HG2 ARG 141 - HB3 ARG 144 far 0 97 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (3.18, 1.73, 30.76 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 3.0-3.9 4.0=91, 1.8/4922=39...(32) HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.8-4.2 4.0=91, 1.8/4922=40...(32) HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 7.9-13.0 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 4899 from cnoeabs.peaks (3.19, 1.73, 30.76 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.8-4.2 4.0=91, 1.8/4922=40...(32) HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 3.0-3.9 4.0=91, 1.8/4922=39...(32) HD3 ARG 140 - HB3 ARG 144 far 3 65 5 - 4.6-12.0 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 7.9-13.0 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 4900 from cnoeabs.peaks (8.01, 1.73, 30.76 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 144 OK 100 100 100 100 1.7-3.9 4.3=100 H ARG 144 + HB3 ARG 144 OK 76 76 100 100 2.5-3.4 4.0=100 H ARG 140 - HB3 ARG 144 poor 8 93 25 32 4.4-9.5 3.6/10362=9, 7822/9734=7...(9) H ALA 104 - HB3 ARG 144 far 0 98 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 4901 from cnoeabs.peaks (8.03, 1.60, 27.30 ppm; 4.10 A): 5 out of 8 assignments used, quality = 1.00: * H ARG 144 + HG2 ARG 144 OK 100 100 100 100 1.6-2.9 7878/3.0=75, 4.9=58...(29) H ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.0-3.5 7878/3.0=75, 4.9=58...(29) H ARG 145 + HG2 ARG 144 OK 73 76 100 96 3.5-4.3 7888/3.0=54, 7887/3.9=46...(11) H ARG 145 + HG3 ARG 144 OK 52 54 100 95 3.4-4.2 7888/3.0=54, 7887/3.9=46...(11) H THR 51 + HG3 ARG 49 OK 41 41 100 99 4.0-5.5 8221=59, 8220/3.0=45...(10) H ARG 144 - HG2 ARG 141 far 0 99 0 - 6.0-9.8 H ARG 145 - HG2 ARG 141 far 0 74 0 - 7.8-12.5 H GLN 133 - HG3 ARG 49 far 0 46 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (4.36, 1.60, 27.30 ppm; 3.18 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.6-3.2 4876/3.0=59, 4877/3.0=54...(46) HA ARG 144 + HG3 ARG 144 OK 81 81 100 100 3.6-4.0 4876/3.0=59, 4877/3.0=54...(46) HB THR 51 - HG3 ARG 49 far 0 53 0 - 5.6-7.3 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 7.3-11.2 HB THR 51 - HG2 ARG 144 far 0 100 0 - 9.1-20.9 HB THR 51 - HG3 ARG 144 far 0 80 0 - 9.6-19.3 HB THR 51 - HG2 ARG 141 far 0 99 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.87, 1.60, 27.30 ppm; 2.90 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.5-3.0 3.0=95, 1.8/4904=34...(42) HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.6-3.0 3.0=95, 4876/3.9=33...(42) HB3 LYS 48 - HG3 ARG 49 poor 12 52 50 46 3.1-6.4 4.3/6458=12, 665/1.8=7...(11) HB2 LYS 48 - HG3 ARG 49 poor 10 52 20 - 2.8-6.6 HB3 ARG 140 - HG2 ARG 144 far 4 83 5 - 4.2-10.3 HB3 ARG 140 - HG2 ARG 141 far 4 81 5 - 3.9-7.8 HB3 ARG 141 - HG3 ARG 144 far 3 67 5 - 3.8-10.8 HB3 ARG 140 - HG3 ARG 144 far 3 60 5 - 4.1-10.2 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 4.4-10.1 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 7.3-12.4 HB3 ARG 140 - HG3 ARG 49 far 0 37 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 4904 from cnoeabs.peaks (1.73, 1.60, 27.30 ppm; 2.65 A): 3 out of 13 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 99 100 100 99 2.6-3.0 3.0=73, 4897/1.8=29...(39) HB3 ARG 144 + HG3 ARG 144 OK 80 81 100 99 2.2-2.4 3.0=73, 4896/1.8=29...(39) HB2 ARG 49 + HG3 ARG 49 OK 44 48 100 92 2.2-3.0 3.0=70, 3.0/1243=26...(12) HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 4.8-10.3 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 5.5-9.9 HD2 LYS 86 - HG3 ARG 144 far 0 42 0 - 5.7-23.3 HB3 ARG 109 - HG3 ARG 144 far 0 77 0 - 5.9-19.0 HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 6.7-8.9 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 7.0-11.6 HD2 LYS 86 - HG2 ARG 144 far 0 60 0 - 7.2-23.3 HB3 ARG 109 - HG2 ARG 144 far 0 99 0 - 7.7-19.2 HB ILE 83 - HG3 ARG 144 far 0 54 0 - 8.4-21.4 HG3 ARG 140 - HG3 ARG 49 far 0 49 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (1.60, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HG2 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 47 47 - 100 Peak 4906 from cnoeabs.peaks (1.62, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HG2 ARG 141 OK 96 96 - 100 HG2 ARG 144 + HG2 ARG 144 OK 93 93 - 100 HG3 ARG 144 + HG3 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 53 53 - 100 Reference assignment not found: HG3 ARG 144 - HG2 ARG 144 Peak 4907 from cnoeabs.peaks (3.18, 1.60, 27.30 ppm; 3.12 A): 6 out of 12 assignments used, quality = 1.00: * HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 5 99 5 - 4.6-13.6 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 5.8-12.5 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-13.7 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 6.8-12.2 Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (3.19, 1.60, 27.30 ppm; 3.13 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 93 93 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 9 25 35 - 3.3-8.4 HD3 ARG 144 - HG2 ARG 141 far 5 99 5 - 4.6-13.6 HD3 ARG 140 - HG3 ARG 144 far 5 46 10 - 4.3-11.4 HD3 ARG 140 - HG2 ARG 144 far 3 65 5 - 3.2-11.9 HG3 MET 46 - HG3 ARG 49 far 1 29 5 - 4.5-7.6 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 28 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-13.7 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 64 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (8.01, 1.60, 27.30 ppm; 4.77 A): 6 out of 11 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 144 OK 100 100 100 100 3.5-4.3 7888/3.0=95, 7887/3.9=86...(11) H ARG 145 + HG3 ARG 144 OK 81 81 100 100 3.4-4.2 7888/3.0=95, 7887/3.9=86...(11) H ARG 144 + HG2 ARG 144 OK 76 76 100 100 1.6-2.9 4.9=91, 7878/3.0=59...(29) H ARG 144 + HG3 ARG 144 OK 54 54 100 100 2.0-3.5 4.9=91, 7878/3.0=59...(29) H THR 51 + HG3 ARG 49 OK 51 51 100 100 4.0-5.5 8221=71, 8220/3.0=70...(12) H GLN 47 + HG3 ARG 49 OK 30 41 85 85 4.7-6.5 3.6/11505=58...(7) H ARG 140 - HG2 ARG 141 poor 18 92 20 - 5.5-6.9 H ARG 140 - HG3 ARG 144 poor 14 70 60 33 4.3-10.3 10509/7853=8, 3.2/7843=7...(10) H ARG 140 - HG2 ARG 144 poor 10 93 35 31 5.0-10.3 10509/7853=9, 3.2/7843=5...(8) H ARG 144 - HG2 ARG 141 far 7 74 10 - 6.0-9.8 H ARG 145 - HG2 ARG 141 far 0 99 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (8.03, 1.62, 27.30 ppm; 4.25 A): 5 out of 8 assignments used, quality = 1.00: * H ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.0-3.5 7878/3.0=79, 4.9=64...(29) H ARG 144 + HG2 ARG 144 OK 81 81 100 100 1.6-2.9 7878/3.0=79, 4.9=64...(29) H ARG 145 + HG3 ARG 144 OK 73 76 100 97 3.4-4.2 7888/3.0=56, 7887/3.9=48...(11) H THR 51 + HG3 ARG 49 OK 54 54 100 100 4.0-5.5 8221=82, 8220/3.0=48...(10) H ARG 145 + HG2 ARG 144 OK 52 54 100 96 3.5-4.3 7888/3.0=56, 7887/3.9=48...(11) H ARG 144 - HG2 ARG 141 far 0 92 0 - 6.0-9.8 H ARG 145 - HG2 ARG 141 far 0 64 0 - 7.8-12.5 H GLN 133 - HG3 ARG 49 far 0 59 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (4.36, 1.62, 27.30 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 100 100 100 100 3.6-4.0 4876/3.0=67, 3.9=67...(46) HA ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.6-3.2 4876/3.0=67, 3.9=67...(46) HB THR 51 - HG3 ARG 49 far 0 68 0 - 5.6-7.3 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 7.3-11.2 HB THR 51 - HG2 ARG 144 far 0 80 0 - 9.1-20.9 HB THR 51 - HG3 ARG 144 far 0 100 0 - 9.6-19.3 HB THR 51 - HG2 ARG 141 far 0 92 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (1.87, 1.62, 27.30 ppm; 3.04 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.5-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 2.2-3.0 2.8=100 HB3 LYS 48 - HG3 ARG 49 poor 19 67 55 51 3.1-6.4 4.3/6467=14, 665/1.8=8...(11) HB2 LYS 48 - HG3 ARG 49 poor 11 67 30 54 2.8-6.6 4.3/6467=14, 665/1.8=9...(14) HB3 ARG 140 - HG2 ARG 144 far 6 60 10 - 4.2-10.3 HB3 ARG 141 - HG3 ARG 144 far 5 90 5 - 3.8-10.8 HB3 ARG 140 - HG3 ARG 144 far 4 83 5 - 4.1-10.2 HB3 ARG 140 - HG2 ARG 141 far 4 71 5 - 3.9-7.8 HB3 ARG 141 - HG2 ARG 144 far 3 67 5 - 4.4-10.1 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 7.3-12.4 HB3 ARG 140 - HG3 ARG 49 far 0 49 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (1.73, 1.62, 27.30 ppm; 2.58 A): 3 out of 13 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 98 100 100 98 2.2-2.4 3.0=67, 4896/1.8=27...(39) HB3 ARG 144 + HG2 ARG 144 OK 79 81 100 98 2.6-3.0 3.0=67, 4897/1.8=28...(39) HB2 ARG 49 + HG3 ARG 49 OK 56 62 100 91 2.2-3.0 3.0=65, 3.0/1243=26...(12) HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 4.8-10.3 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 5.5-9.9 HD2 LYS 86 - HG3 ARG 144 far 0 60 0 - 5.7-23.3 HB3 ARG 109 - HG3 ARG 144 far 0 99 0 - 5.9-19.0 HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 6.7-8.9 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 7.0-11.6 HD2 LYS 86 - HG2 ARG 144 far 0 42 0 - 7.2-23.3 HB3 ARG 109 - HG2 ARG 144 far 0 77 0 - 7.7-19.2 HB ILE 83 - HG3 ARG 144 far 0 76 0 - 8.4-21.4 HG3 ARG 140 - HG3 ARG 49 far 0 63 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (1.60, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 144 + HG3 ARG 144 OK 93 93 - 100 HG2 ARG 141 + HG2 ARG 141 OK 91 91 - 100 HG2 ARG 144 + HG2 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 61 61 - 100 Reference assignment not found: HG2 ARG 144 - HG3 ARG 144 Peak 4915 from cnoeabs.peaks (1.62, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + HG3 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 87 87 - 100 HG2 ARG 144 + HG2 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 68 68 - 100 Peak 4916 from cnoeabs.peaks (3.18, 1.62, 27.30 ppm; 3.41 A): 6 out of 12 assignments used, quality = 1.00: * HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 5 91 5 - 4.6-13.6 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 5.8-12.5 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 92 0 - 6.3-13.7 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 6.8-12.2 Violated in 0 structures by 0.00 A. Peak 4917 from cnoeabs.peaks (3.19, 1.62, 27.30 ppm; 3.42 A): 6 out of 18 assignments used, quality = 1.00: * HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 83 83 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 77 77 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 12 34 35 - 3.3-8.4 HD3 ARG 140 - HG3 ARG 144 far 7 65 10 - 4.3-11.4 HD3 ARG 144 - HG2 ARG 141 far 5 92 5 - 4.6-13.6 HD3 ARG 140 - HG2 ARG 144 far 2 46 5 - 3.2-11.9 HG3 MET 46 - HG3 ARG 49 far 2 39 5 - 4.5-7.6 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 37 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 91 0 - 6.3-13.7 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (8.01, 1.62, 27.30 ppm; 5.06 A): 8 out of 11 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 144 OK 100 100 100 100 3.4-4.2 7888/3.0=98, 7887/3.9=92...(11) H ARG 145 + HG2 ARG 144 OK 81 81 100 100 3.5-4.3 7888/3.0=98, 7887/3.9=92...(11) H ARG 144 + HG3 ARG 144 OK 76 76 100 100 2.0-3.5 4.9=100 H THR 51 + HG3 ARG 49 OK 66 66 100 100 4.0-5.5 8221=98, 8220/3.0=77...(12) H ARG 144 + HG2 ARG 144 OK 54 54 100 100 1.6-2.9 4.9=100 H GLN 47 + HG3 ARG 49 OK 50 54 100 92 4.7-6.5 3.6/11505=70, 8183=29...(7) H ARG 140 + HG2 ARG 141 OK 33 82 40 100 5.5-6.9 3.2/7843=60, ~7841=50...(20) H ARG 140 + HG3 ARG 144 OK 22 93 60 40 4.3-10.3 10509/7853=9, 3.2/7843=8...(10) H ARG 140 - HG2 ARG 144 poor 10 70 40 35 5.0-10.3 10509/7853=10, ~7843=6...(8) H ARG 144 - HG2 ARG 141 far 10 64 15 - 6.0-9.8 H ARG 145 - HG2 ARG 141 far 0 92 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 4920 from cnoeabs.peaks (4.36, 3.18, 43.40 ppm; 4.91 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.6-5.0 5.2=87, 4876/4.0=86...(38) HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.8-4.6 5.2=87, 4876/4.0=86...(38) HB THR 18 - HD2 ARG 55 far 3 69 5 - 5.7-25.2 HA ASP 65 - HD2 ARG 55 far 0 91 0 - 7.1-15.8 HB THR 18 - HD3 ARG 55 far 0 69 0 - 7.2-25.4 HB THR 51 - HD2 ARG 144 far 0 100 0 - 7.4-21.0 HA ASP 65 - HD3 ARG 55 far 0 91 0 - 8.1-16.0 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 8.3-12.2 HB THR 51 - HD3 ARG 144 far 0 99 0 - 8.4-21.8 Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (1.87, 3.18, 43.40 ppm; 3.59 A): 3 out of 16 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.0-3.4 4.0=75, 1.8/4922=36...(34) HB2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.0-3.6 4.0=75, 1.8/4922=35...(34) HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 1.9-3.7 3.5=100 HB3 ARG 141 - HD3 ARG 144 far 13 87 15 - 4.7-12.6 HB3 ARG 140 - HD3 ARG 144 far 12 80 15 - 3.6-12.0 HB3 ARG 140 - HD2 ARG 144 far 8 83 10 - 4.9-12.0 HB3 ARG 140 - HD2 ARG 141 far 2 47 5 - 5.0-8.8 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 5.4-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 59 0 - 6.9-13.5 HB3 GLU 28 - HD3 ARG 55 far 0 82 0 - 7.6-16.6 HB3 GLU 28 - HD2 ARG 55 far 0 82 0 - 7.8-16.3 HB3 GLN 111 - HD3 ARG 55 far 0 59 0 - 8.2-14.2 HB2 LYS 36 - HD2 ARG 55 far 0 94 0 - 8.5-20.2 HB2 LYS 36 - HD3 ARG 55 far 0 94 0 - 8.8-19.9 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 9.3-12.9 HB2 LYS 24 - HD2 ARG 55 far 0 54 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 4922 from cnoeabs.peaks (1.73, 3.18, 43.40 ppm; 3.66 A): 2 out of 18 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 3.0-3.9 4.0=79, 4897/3.0=36...(32) HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.8-4.2 4.0=79, 4897/3.0=36...(32) HG3 ARG 140 - HD2 ARG 144 far 5 97 5 - 4.8-12.2 HG3 ARG 140 - HD3 ARG 144 far 5 95 5 - 4.6-12.3 HB ILE 58 - HD2 ARG 55 far 3 52 5 - 4.5-12.2 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 5.2-11.4 HB2 PRO 12 - HD2 ARG 55 far 0 49 0 - 5.7-21.5 HD2 LYS 86 - HD3 ARG 144 far 0 57 0 - 6.0-25.6 HB3 ARG 109 - HD3 ARG 144 far 0 97 0 - 6.1-21.5 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 6.3-9.3 HD2 LYS 86 - HD2 ARG 144 far 0 60 0 - 6.5-25.6 HG LEU 66 - HD3 ARG 55 far 0 92 0 - 6.8-14.3 HB2 PRO 12 - HD3 ARG 55 far 0 49 0 - 7.2-22.2 HG LEU 66 - HD2 ARG 55 far 0 92 0 - 7.3-13.6 HB ILE 83 - HD2 ARG 144 far 0 76 0 - 7.8-23.4 HB3 ARG 109 - HD2 ARG 144 far 0 99 0 - 7.8-21.3 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 8.5-12.6 HB ILE 83 - HD3 ARG 144 far 0 73 0 - 9.1-23.7 Violated in 0 structures by 0.00 A. Peak 4923 from cnoeabs.peaks (1.60, 3.18, 43.40 ppm; 3.37 A): 5 out of 16 assignments used, quality = 1.00: * HG2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 65 65 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 5 98 5 - 4.6-13.6 HG3 ARG 109 - HD3 ARG 144 far 0 70 0 - 5.6-19.1 HG2 ARG 141 - HD2 ARG 144 far 0 100 0 - 6.3-13.7 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-12.2 HG3 ARG 109 - HD2 ARG 144 far 0 73 0 - 7.0-18.9 HD2 LYS 24 - HD3 ARG 55 far 0 59 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 59 0 - 8.7-22.3 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 84 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 90 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4924 from cnoeabs.peaks (1.62, 3.18, 43.40 ppm; 3.53 A): 5 out of 16 assignments used, quality = 1.00: * HG3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 5 95 5 - 4.6-13.6 HB3 LEU 26 - HD2 ARG 55 far 0 75 0 - 5.5-17.2 HG2 ARG 141 - HD2 ARG 144 far 0 97 0 - 6.3-13.7 HB3 LEU 26 - HD3 ARG 55 far 0 75 0 - 6.3-17.9 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.8-12.2 HD2 LYS 24 - HD3 ARG 55 far 0 87 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 87 0 - 8.7-22.3 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 94 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 66 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4925 from cnoeabs.peaks (3.18, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 93 93 - 100 HD2 ARG 55 + HD2 ARG 55 OK 93 93 - 100 HD2 ARG 141 + HD2 ARG 141 OK 50 50 - 100 Peak 4926 from cnoeabs.peaks (3.19, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 91 91 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 Reference assignment not found: HD3 ARG 144 - HD2 ARG 144 Peak 4929 from cnoeabs.peaks (4.36, 3.19, 43.40 ppm; 4.91 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.8-4.6 5.2=87, 4876/4.0=86...(38) HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.6-5.0 5.2=87, 4876/4.0=86...(38) HB THR 18 - HD2 ARG 55 far 3 62 5 - 5.7-25.2 HA ASP 65 - HD2 ARG 55 far 0 85 0 - 7.1-15.8 HB THR 18 - HD3 ARG 55 far 0 69 0 - 7.2-25.4 HB THR 51 - HD2 ARG 144 far 0 99 0 - 7.4-21.0 HA ASP 65 - HD3 ARG 55 far 0 92 0 - 8.1-16.0 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 8.3-12.2 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 8.4-12.3 HB THR 51 - HD3 ARG 144 far 0 100 0 - 8.4-21.8 Violated in 0 structures by 0.00 A. Peak 4930 from cnoeabs.peaks (1.87, 3.19, 43.40 ppm; 3.70 A): 4 out of 19 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.0-3.6 4.0=82, 1.8/4931=37...(34) HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.0-3.4 4.0=82, 1.8/4922=37...(34) HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 1.9-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.2-3.7 3.5=100 HB3 ARG 141 - HD3 ARG 144 far 14 90 15 - 4.7-12.6 HB3 ARG 140 - HD3 ARG 144 far 12 83 15 - 3.6-12.0 HB3 ARG 140 - HD2 ARG 144 far 12 80 15 - 4.9-12.0 HB3 ARG 140 - HD2 ARG 141 far 3 63 5 - 5.0-8.8 HB3 ARG 140 - HD3 ARG 141 far 3 51 5 - 5.0-8.6 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 5.4-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 53 0 - 6.9-13.5 HB3 GLU 28 - HD3 ARG 55 far 0 83 0 - 7.6-16.6 HB3 GLU 28 - HD2 ARG 55 far 0 76 0 - 7.8-16.3 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.2-13.3 HB3 GLN 111 - HD3 ARG 55 far 0 60 0 - 8.2-14.2 HB2 LYS 36 - HD2 ARG 55 far 0 88 0 - 8.5-20.2 HB2 LYS 36 - HD3 ARG 55 far 0 94 0 - 8.8-19.9 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 9.3-12.9 HB2 LYS 24 - HD2 ARG 55 far 0 49 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 4931 from cnoeabs.peaks (1.73, 3.19, 43.40 ppm; 3.74 A): 2 out of 20 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.8-4.2 4.0=84, 4897/3.0=37...(32) HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 3.0-3.9 4.0=84, 4897/3.0=37...(32) HG3 ARG 140 - HD3 ARG 144 far 5 97 5 - 4.6-12.3 HG3 ARG 140 - HD2 ARG 144 far 5 95 5 - 4.8-12.2 HB ILE 58 - HD2 ARG 55 far 2 47 5 - 4.5-12.2 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 5.2-11.4 HB2 PRO 12 - HD2 ARG 55 far 0 44 0 - 5.7-21.5 HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 5.7-9.3 HD2 LYS 86 - HD3 ARG 144 far 0 60 0 - 6.0-25.6 HB3 ARG 109 - HD3 ARG 144 far 0 99 0 - 6.1-21.5 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 6.3-9.3 HD2 LYS 86 - HD2 ARG 144 far 0 57 0 - 6.5-25.6 HG LEU 66 - HD3 ARG 55 far 0 93 0 - 6.8-14.3 HB2 PRO 12 - HD3 ARG 55 far 0 50 0 - 7.2-22.2 HG LEU 66 - HD2 ARG 55 far 0 86 0 - 7.3-13.6 HB ILE 83 - HD2 ARG 144 far 0 73 0 - 7.8-23.4 HB3 ARG 109 - HD2 ARG 144 far 0 97 0 - 7.8-21.3 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.9-13.0 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 8.5-12.6 HB ILE 83 - HD3 ARG 144 far 0 76 0 - 9.1-23.7 Violated in 0 structures by 0.00 A. Peak 4932 from cnoeabs.peaks (1.60, 3.19, 43.40 ppm; 3.41 A): 6 out of 19 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 83 83 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 5 100 5 - 4.6-13.6 HG3 ARG 109 - HD3 ARG 144 far 0 73 0 - 5.6-19.1 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.8-12.5 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.1-11.6 HG2 ARG 141 - HD2 ARG 144 far 0 98 0 - 6.3-13.7 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-12.2 HG3 ARG 109 - HD2 ARG 144 far 0 70 0 - 7.0-18.9 HD2 LYS 24 - HD3 ARG 55 far 0 60 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 53 0 - 8.7-22.3 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 77 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 83 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (1.62, 3.19, 43.40 ppm; 3.58 A): 6 out of 19 assignments used, quality = 1.00: * HG3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 5 97 5 - 4.6-13.6 HB3 LEU 26 - HD2 ARG 55 far 0 69 0 - 5.5-17.2 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.8-12.5 HG2 ARG 144 - HD3 ARG 141 far 0 60 0 - 6.1-11.6 HG2 ARG 141 - HD2 ARG 144 far 0 95 0 - 6.3-13.7 HB3 LEU 26 - HD3 ARG 55 far 0 76 0 - 6.3-17.9 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.8-12.2 HD2 LYS 24 - HD3 ARG 55 far 0 87 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 80 0 - 8.7-22.3 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 88 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 60 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4934 from cnoeabs.peaks (3.18, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 87 87 - 100 HD2 ARG 141 + HD2 ARG 141 OK 67 67 - 100 HD3 ARG 141 + HD3 ARG 141 OK 47 47 - 100 Reference assignment not found: HD2 ARG 144 - HD3 ARG 144 Peak 4935 from cnoeabs.peaks (3.19, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 94 94 - 100 HD2 ARG 55 + HD2 ARG 55 OK 84 84 - 100 HD2 ARG 141 + HD2 ARG 141 OK 75 75 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4937 from cnoeabs.peaks (8.01, 4.13, 57.32 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 145 + HA ARG 145 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 144 - HA ARG 145 far 4 76 5 - 4.6-5.3 H ARG 140 - HA ARG 145 far 0 93 0 - 5.4-12.7 H ALA 104 - HA ARG 145 far 0 98 0 - 7.5-23.8 H ILE 58 - HA ARG 145 far 0 65 0 - 9.3-27.8 H THR 51 - HA ARG 145 far 0 99 0 - 9.9-27.1 Violated in 0 structures by 0.00 A. Peak 4938 from cnoeabs.peaks (4.13, 4.13, 57.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HA ARG 145 OK 100 100 - 100 Peak 4939 from cnoeabs.peaks (1.67, 4.13, 57.32 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 4.8-13.7 HG13 ILE 136 - HA ARG 145 far 0 92 0 - 5.9-17.0 HG3 ARG 141 - HA ARG 145 far 0 93 0 - 5.9-14.8 HB2 PRO 57 - HA ARG 145 far 0 85 0 - 7.6-24.3 HB2 LYS 114 - HA ARG 145 far 0 87 0 - 8.6-22.6 HG2 ARG 89 - HA ARG 145 far 0 100 0 - 9.2-31.3 HG LEU 97 - HA ARG 145 far 0 92 0 - 10.0-26.7 Violated in 0 structures by 0.00 A. Peak 4940 from cnoeabs.peaks (1.79, 4.13, 57.32 ppm; 2.80 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ARG 145 + HA ARG 145 OK 99 100 100 99 2.2-2.8 3.0=81, 1.8/4939=64...(18) HD3 LYS 86 - HA ARG 145 far 0 98 0 - 5.9-21.0 HB2 MET 11 - HA ARG 145 far 0 73 0 - 6.1-39.5 HG2 PRO 57 - HA ARG 145 far 0 99 0 - 8.3-23.7 Violated in 0 structures by 0.00 A. Peak 4941 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 2.9/4940=68, 2.9/4939=66...(19) HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-4.2 2.9/4940=68, 2.9/4939=66...(19) HG2 ARG 109 - HA ARG 145 far 10 99 10 - 4.1-16.1 HG3 ARG 109 - HA ARG 145 far 5 97 5 - 4.8-15.6 Violated in 0 structures by 0.00 A. Peak 4942 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-4.2 2.9/4940=68, 2.9/4939=66...(19) HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 2.9/4940=68, 2.9/4939=66...(19) HG2 ARG 109 - HA ARG 145 far 10 100 10 - 4.1-16.1 HG3 ARG 109 - HA ARG 145 far 5 96 5 - 4.8-15.6 Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-5.0 3.4/4940=80, 3.4/4939=78...(18) HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-5.2 3.4/4940=80, 3.4/4939=78...(18) HB3 PHE 106 - HA ARG 145 poor 16 99 40 41 2.1-17.5 ~10385=27, 4952/4939=7...(6) HD2 ARG 109 - HA ARG 145 far 0 100 0 - 6.1-16.0 HB3 HIS 10 - HA ARG 145 far 0 90 0 - 6.5-42.7 HA ALA 105 - HA ARG 145 far 0 99 0 - 7.0-22.3 Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-5.2 3.4/4940=80, 3.4/4939=78...(18) HD2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-5.0 3.4/4940=80, 3.4/4939=78...(18) HB3 PHE 106 - HA ARG 145 poor 16 99 40 41 2.1-17.5 ~10385=27, 4952/4939=7...(6) HD2 ARG 109 - HA ARG 145 far 0 100 0 - 6.1-16.0 HB3 HIS 10 - HA ARG 145 far 0 89 0 - 6.5-42.7 HA ALA 105 - HA ARG 145 far 0 99 0 - 7.0-22.3 Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (8.01, 1.67, 31.16 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-3.4 7895=100, 7896/1.8=70...(22) H VAL 73 + HB VAL 71 OK 35 51 70 98 4.5-5.1 6755/6729=29...(21) H ARG 144 - HB2 ARG 145 poor 14 76 35 52 4.2-6.0 4.6/7895=32, ~10382=16 H ARG 140 - HB2 ARG 145 far 5 93 5 - 3.8-12.4 H ALA 104 - HB2 ARG 145 far 0 98 0 - 7.4-24.5 H THR 51 - HB2 ARG 145 far 0 99 0 - 7.4-24.7 H ILE 58 - HB2 ARG 145 far 0 65 0 - 9.2-27.0 Violated in 1 structures by 0.00 A. Peak 4946 from cnoeabs.peaks (4.13, 1.67, 31.16 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 110 - HB2 ARG 145 far 4 85 5 - 4.2-17.0 HA3 GLY 125 - HB VAL 71 far 0 27 0 - 8.3-13.9 HA LEU 126 - HB VAL 71 far 0 35 0 - 9.3-13.2 HA LYS 76 - HB VAL 71 far 0 30 0 - 9.4-11.1 HA PRO 52 - HB2 ARG 145 far 0 63 0 - 9.6-27.0 Violated in 0 structures by 0.00 A. Peak 4947 from cnoeabs.peaks (1.67, 1.67, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 145 + HB2 ARG 145 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 56 56 - 100 Peak 4948 from cnoeabs.peaks (1.79, 1.67, 31.16 ppm; 2.50 A): 1 out of 12 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 34 - HB VAL 71 far 3 57 5 - 4.0-17.5 HB3 LEU 72 - HB VAL 71 far 2 45 5 - 4.0-5.9 HG LEU 72 - HB VAL 71 far 0 55 0 - 4.2-6.5 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 4.2-14.3 HD3 LYS 86 - HB2 ARG 145 far 0 98 0 - 4.2-21.4 HD3 LYS 34 - HB VAL 71 far 0 57 0 - 4.9-17.6 HB2 ARG 124 - HB VAL 71 far 0 52 0 - 5.2-9.2 HB2 MET 11 - HB2 ARG 145 far 0 73 0 - 5.9-37.2 HB3 LYS 24 - HB VAL 71 far 0 55 0 - 6.2-14.5 HG2 PRO 57 - HB2 ARG 145 far 0 99 0 - 6.5-22.7 HG LEU 39 - HB VAL 71 far 0 42 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 4949 from cnoeabs.peaks (1.57, 1.67, 31.16 ppm; 2.87 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG3 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG2 ARG 109 - HB2 ARG 145 far 5 99 5 - 3.5-17.0 HG3 ARG 109 - HB2 ARG 145 far 5 97 5 - 4.1-17.1 HG3 ARG 124 - HB VAL 71 far 0 54 0 - 5.8-9.8 HB2 LEU 66 - HB VAL 71 far 0 57 0 - 7.1-9.1 HB2 LEU 79 - HB VAL 71 far 0 30 0 - 7.5-10.5 HB2 LEU 126 - HB VAL 71 far 0 57 0 - 8.2-11.6 HB3 LEU 79 - HB VAL 71 far 0 42 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (1.57, 1.67, 31.16 ppm; 2.87 A): 2 out of 9 assignments used, quality = 1.00: * HG3 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG2 ARG 145 + HB2 ARG 145 OK 99 100 100 99 2.2-3.0 2.9=99 HG2 ARG 109 - HB2 ARG 145 far 5 100 5 - 3.5-17.0 HG3 ARG 109 - HB2 ARG 145 far 5 96 5 - 4.1-17.1 HG3 ARG 124 - HB VAL 71 far 0 52 0 - 5.8-9.8 HB2 LEU 66 - HB VAL 71 far 0 56 0 - 7.1-9.1 HB2 LEU 79 - HB VAL 71 far 0 27 0 - 7.5-10.5 HB2 LEU 126 - HB VAL 71 far 0 57 0 - 8.2-11.6 HB3 LEU 79 - HB VAL 71 far 0 45 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 4951 from cnoeabs.peaks (3.12, 1.67, 31.16 ppm; 4.14 A): 3 out of 10 assignments used, quality = 1.00: * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB3 PHE 106 + HB2 ARG 145 OK 24 99 40 61 1.9-17.8 ~10385=33, 4960/1.8=8...(14) HD2 ARG 109 - HB2 ARG 145 far 10 100 10 - 3.8-17.4 HB3 HIS 10 - HB2 ARG 145 far 5 90 5 - 5.2-40.7 HA ALA 105 - HB2 ARG 145 far 0 99 0 - 5.7-23.8 HB3 ASN 96 - HB VAL 71 far 0 56 0 - 7.3-15.0 HA LEU 79 - HB VAL 71 far 0 54 0 - 8.2-10.1 HA LEU 39 - HB VAL 71 far 0 32 0 - 9.2-15.3 HA VAL 80 - HB2 ARG 145 far 0 85 0 - 10.0-22.2 Violated in 0 structures by 0.00 A. Peak 4952 from cnoeabs.peaks (3.12, 1.67, 31.16 ppm; 4.14 A): 3 out of 10 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 + HB2 ARG 145 OK 24 99 40 61 1.9-17.8 ~10385=33, 4960/1.8=8...(14) HD2 ARG 109 - HB2 ARG 145 far 10 100 10 - 3.8-17.4 HB3 HIS 10 - HB2 ARG 145 far 4 89 5 - 5.2-40.7 HA ALA 105 - HB2 ARG 145 far 0 99 0 - 5.7-23.8 HB3 ASN 96 - HB VAL 71 far 0 55 0 - 7.3-15.0 HA LEU 79 - HB VAL 71 far 0 55 0 - 8.2-10.1 HA LEU 39 - HB VAL 71 far 0 33 0 - 9.2-15.3 HA VAL 80 - HB2 ARG 145 far 0 87 0 - 10.0-22.2 Violated in 0 structures by 0.00 A. Peak 4953 from cnoeabs.peaks (8.01, 1.79, 31.16 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 145 OK 100 100 100 100 3.2-3.8 7896=100, 7895/1.8=91...(20) H ARG 140 - HB3 ARG 145 far 5 93 5 - 5.0-13.7 H ARG 144 - HB3 ARG 145 far 0 76 0 - 5.5-6.7 H VAL 73 - HB2 ARG 124 far 0 83 0 - 6.5-9.7 H THR 51 - HB3 ARG 145 far 0 99 0 - 7.4-26.3 H ALA 104 - HB3 ARG 145 far 0 98 0 - 7.5-24.8 H ILE 58 - HB3 ARG 145 far 0 65 0 - 7.8-26.7 Violated in 4 structures by 0.02 A. Peak 4954 from cnoeabs.peaks (4.13, 1.79, 31.16 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-2.8 3.0=100 HA3 GLY 125 - HB2 ARG 124 poor 16 48 50 66 4.2-6.0 3.0/7561=31, ~7562=23...(8) HB THR 110 - HB3 ARG 145 far 13 85 15 - 3.0-17.3 HA LEU 126 - HB2 ARG 124 far 9 60 15 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 4955 from cnoeabs.peaks (1.67, 1.79, 31.16 ppm; 2.50 A): 2 out of 13 assignments used, quality = 1.00: * HB2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 124 + HB2 ARG 124 OK 77 88 100 88 2.2-2.8 3.0=60, 7553/3.9=16...(16) HG2 ARG 140 - HB3 ARG 145 far 5 93 5 - 3.4-13.7 HG13 ILE 136 - HB3 ARG 145 far 5 92 5 - 3.4-19.1 HB VAL 71 - HB2 ARG 124 far 0 89 0 - 5.2-9.2 HB2 PRO 57 - HB3 ARG 145 far 0 85 0 - 5.7-24.2 HB2 LYS 114 - HB3 ARG 145 far 0 87 0 - 7.2-21.3 HG2 ARG 89 - HB3 ARG 145 far 0 100 0 - 7.5-32.0 HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 7.7-15.0 HG LEU 26 - HB2 ARG 124 far 0 69 0 - 8.7-19.6 HB2 MET 68 - HB2 ARG 124 far 0 87 0 - 9.2-13.5 HB2 LEU 95 - HB2 ARG 124 far 0 89 0 - 9.3-16.9 HG LEU 97 - HB3 ARG 145 far 0 92 0 - 9.9-29.0 Violated in 0 structures by 0.00 A. Peak 4956 from cnoeabs.peaks (1.79, 1.79, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 145 + HB3 ARG 145 OK 100 100 - 100 HB2 ARG 124 + HB2 ARG 124 OK 84 84 - 100 Peak 4957 from cnoeabs.peaks (1.57, 1.79, 31.16 ppm; 3.29 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 86 86 100 100 2.3-3.0 3.0=100 HG3 ARG 109 - HB3 ARG 145 far 15 97 15 - 3.4-17.8 HB2 LEU 126 - HB2 ARG 124 far 13 90 15 - 4.3-7.4 HG2 ARG 109 - HB3 ARG 145 far 10 99 10 - 2.7-17.6 HB2 LEU 79 - HB2 ARG 124 far 0 53 0 - 5.2-9.2 HB3 LEU 79 - HB2 ARG 124 far 0 71 0 - 6.2-10.0 HB2 LEU 66 - HB2 ARG 124 far 0 89 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (1.57, 1.79, 31.16 ppm; 3.29 A): 3 out of 9 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 84 84 100 100 2.3-3.0 3.0=100 HG3 ARG 109 - HB3 ARG 145 far 14 96 15 - 3.4-17.8 HB2 LEU 126 - HB2 ARG 124 far 13 89 15 - 4.3-7.4 HG2 ARG 109 - HB3 ARG 145 far 10 100 10 - 2.7-17.6 HB2 LEU 79 - HB2 ARG 124 far 0 48 0 - 5.2-9.2 HB3 LEU 79 - HB2 ARG 124 far 0 74 0 - 6.2-10.0 HB2 LEU 66 - HB2 ARG 124 far 0 89 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 4959 from cnoeabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 3 out of 8 assignments used, quality = 1.00: * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 + HB3 ARG 145 OK 22 99 35 65 1.9-18.3 2.5/10385=41, 4952/1.8=8...(15) HD2 ARG 109 - HB3 ARG 145 far 10 100 10 - 4.2-18.2 HA ALA 105 - HB3 ARG 145 far 5 99 5 - 4.8-24.4 HB3 HIS 10 - HB3 ARG 145 far 5 90 5 - 4.4-40.9 HA LEU 79 - HB2 ARG 124 far 0 86 0 - 6.5-11.1 HA LEU 39 - HB2 ARG 124 far 0 55 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 4960 from cnoeabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HB3 PHE 106 + HB3 ARG 145 OK 23 99 35 65 1.9-18.3 2.5/10385=41, 4952/1.8=8...(15) HD2 ARG 109 - HB3 ARG 145 far 10 100 10 - 4.2-18.2 HA ALA 105 - HB3 ARG 145 far 5 99 5 - 4.8-24.4 HB3 HIS 10 - HB3 ARG 145 far 4 89 5 - 4.4-40.9 HA LEU 79 - HB2 ARG 124 far 0 87 0 - 6.5-11.1 HA LEU 39 - HB2 ARG 124 far 0 58 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 3.90 A): 2 out of 22 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.5-4.8 7895/2.9=78, 7896/2.9=71...(23) H ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.3 7895/2.9=78, 7896/2.9=71...(23) H ARG 144 - HG3 ARG 145 poor 15 75 20 - 4.2-7.0 H ARG 145 - HG2 ARG 109 far 9 95 10 - 5.2-15.9 H ARG 144 - HG2 ARG 145 far 8 76 10 - 5.1-7.2 H ARG 140 - HG3 ARG 145 far 5 93 5 - 5.4-13.6 H ARG 140 - HG2 ARG 145 far 0 93 0 - 5.7-13.4 H ARG 145 - HG3 ARG 109 far 0 87 0 - 5.8-15.3 H ARG 140 - HG3 ARG 109 far 0 77 0 - 6.0-8.7 H ALA 104 - HG2 ARG 145 far 0 98 0 - 6.1-25.5 H ARG 140 - HG2 ARG 109 far 0 85 0 - 6.2-9.5 H ARG 144 - HG2 ARG 109 far 0 67 0 - 7.3-15.3 H ALA 104 - HG3 ARG 145 far 0 98 0 - 7.3-26.1 H ARG 144 - HG3 ARG 109 far 0 60 0 - 7.6-14.3 H THR 51 - HG3 ARG 145 far 0 99 0 - 8.0-25.2 H ALA 104 - HG2 ARG 109 far 0 91 0 - 8.3-11.6 H ILE 58 - HG2 ARG 145 far 0 65 0 - 8.6-27.2 H ALA 104 - HG3 ARG 109 far 0 83 0 - 8.6-11.0 H VAL 73 - HG3 ARG 109 far 0 81 0 - 9.2-13.4 H THR 51 - HG2 ARG 145 far 0 99 0 - 9.4-25.4 H ILE 58 - HG3 ARG 145 far 0 65 0 - 9.4-27.8 H VAL 73 - HG2 ARG 109 far 0 89 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 4962 from cnoeabs.peaks (4.13, 1.57, 27.07 ppm; 3.82 A): 4 out of 11 assignments used, quality = 1.00: * HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=89, 4940/2.9=79...(19) HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-4.2 4.0=89, 4940/2.9=79...(19) HB THR 110 + HG2 ARG 109 OK 40 76 75 70 2.8-6.5 ~11127=21, 3.0/9279=20...(10) HB THR 110 + HG3 ARG 109 OK 35 68 75 69 2.8-6.4 ~11127=21, 3.0/9279=20...(10) HA ARG 145 - HG2 ARG 109 far 9 95 10 - 4.1-16.1 HA ARG 145 - HG3 ARG 109 far 4 87 5 - 4.8-15.6 HB THR 110 - HG2 ARG 145 lone 1 85 25 4 3.7-18.0 HB THR 110 - HG3 ARG 145 lone 1 84 25 4 3.0-18.1 HA PRO 52 - HG2 ARG 145 far 0 63 0 - 7.9-28.1 HA PRO 52 - HG3 ARG 145 far 0 62 0 - 8.4-27.7 HA THR 99 - HG3 ARG 109 far 0 60 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.65 A): 2 out of 31 assignments used, quality = 1.00: * HB2 ARG 145 + HG2 ARG 145 OK 97 100 100 97 2.2-3.0 2.9=78, 4950/1.8=29...(23) HB2 ARG 145 + HG3 ARG 145 OK 97 100 100 97 2.2-3.0 2.9=78, 4949/1.8=29...(23) HG13 ILE 136 - HG3 ARG 109 poor 19 75 25 - 2.1-7.7 HG13 ILE 136 - HG2 ARG 109 poor 17 83 20 - 3.7-8.5 HB2 ARG 145 - HG2 ARG 109 far 5 95 5 - 3.5-17.0 HG13 ILE 136 - HG2 ARG 145 far 5 92 5 - 4.1-18.6 HB2 ARG 145 - HG3 ARG 109 far 4 87 5 - 4.1-17.1 HG2 ARG 140 - HG2 ARG 109 far 0 85 0 - 4.2-10.2 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 4.4-13.4 HG2 ARG 140 - HG3 ARG 109 far 0 77 0 - 4.7-9.3 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 4.9-13.4 HG13 ILE 136 - HG3 ARG 145 far 0 91 0 - 5.5-18.7 HB2 LYS 114 - HG2 ARG 145 far 0 87 0 - 5.7-21.3 HB2 LYS 114 - HG3 ARG 145 far 0 86 0 - 5.8-20.7 HB2 LYS 114 - HG3 ARG 109 far 0 70 0 - 6.4-11.6 HB2 LEU 95 - HG3 ARG 109 far 0 87 0 - 6.5-15.8 HB2 PRO 57 - HG2 ARG 145 far 0 85 0 - 6.7-23.8 HG2 ARG 89 - HG3 ARG 145 far 0 100 0 - 6.9-32.9 HG2 ARG 89 - HG2 ARG 145 far 0 100 0 - 7.1-33.1 HB2 LYS 114 - HG2 ARG 109 far 0 78 0 - 7.5-12.0 HB2 PRO 57 - HG3 ARG 145 far 0 84 0 - 7.9-25.3 HB2 LEU 95 - HG2 ARG 109 far 0 94 0 - 8.1-17.0 HG LEU 97 - HG3 ARG 109 far 0 75 0 - 8.3-15.0 HG LEU 97 - HG2 ARG 109 far 0 83 0 - 8.5-15.2 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-15.1 HB2 PRO 57 - HG2 ARG 109 far 0 76 0 - 9.0-13.7 HB2 PRO 57 - HG3 ARG 109 far 0 68 0 - 9.2-13.5 HG LEU 97 - HG2 ARG 145 far 0 92 0 - 9.3-28.5 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 9.5-14.9 HG2 ARG 89 - HG3 ARG 109 far 0 87 0 - 9.6-16.5 HG LEU 97 - HG3 ARG 145 far 0 91 0 - 9.7-30.0 Violated in 0 structures by 0.00 A. Peak 4964 from cnoeabs.peaks (1.79, 1.57, 27.07 ppm; 3.30 A): 2 out of 20 assignments used, quality = 1.00: * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 145 - HG3 ARG 109 far 13 87 15 - 3.4-17.8 HB3 ARG 145 - HG2 ARG 109 far 9 95 10 - 2.7-17.6 HD3 LYS 86 - HG3 ARG 109 far 8 83 10 - 3.7-9.5 HD3 LYS 86 - HG2 ARG 145 far 5 98 5 - 4.2-23.3 HD3 LYS 86 - HG3 ARG 145 far 0 98 0 - 4.9-23.3 HD3 LYS 86 - HG2 ARG 109 far 0 91 0 - 5.0-9.8 HG2 PRO 57 - HG2 ARG 145 far 0 99 0 - 6.1-24.0 HB2 MET 11 - HG3 ARG 145 far 0 73 0 - 6.5-37.9 HB2 MET 11 - HG2 ARG 145 far 0 73 0 - 6.6-39.2 HG2 PRO 57 - HG3 ARG 145 far 0 98 0 - 7.7-23.5 HG2 PRO 57 - HG3 ARG 109 far 0 84 0 - 8.3-11.5 HB VAL 80 - HG2 ARG 109 far 0 60 0 - 8.7-12.9 HG2 PRO 57 - HG2 ARG 109 far 0 91 0 - 8.8-12.4 HB3 ARG 55 - HG2 ARG 145 far 0 89 0 - 9.1-32.2 HB VAL 80 - HG3 ARG 109 far 0 53 0 - 9.5-12.6 HB3 ARG 55 - HG3 ARG 145 far 0 88 0 - 9.6-31.4 HB3 MET 59 - HG2 ARG 109 far 0 85 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 109 far 0 77 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 93 93 - 100 HG3 ARG 109 + HG3 ARG 109 OK 82 82 - 100 Peak 4966 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 94 94 - 100 HG3 ARG 109 + HG3 ARG 109 OK 80 80 - 100 Reference assignment not found: HG3 ARG 145 - HG2 ARG 145 Peak 4967 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 10 out of 30 assignments used, quality = 1.00: * HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 67 92 75 98 3.9-7.5 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 109 OK 49 85 60 97 3.7-7.7 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 145 OK 31 99 45 69 1.9-19.6 ~10385=29, 2.5/10520=11...(17) HB3 PHE 106 + HG2 ARG 145 OK 27 99 40 69 2.1-19.4 ~10385=29, 2.5/10520=11...(17) HD2 ARG 109 - HG2 ARG 145 poor 20 100 20 - 4.6-19.0 HD3 ARG 145 - HG2 ARG 109 poor 19 94 20 - 2.2-19.3 HA ALA 105 - HG2 ARG 109 poor 14 92 25 61 4.4-7.6 10205/4.3=25...(9) HD2 ARG 145 - HG3 ARG 109 far 13 87 15 - 2.0-18.8 HD3 ARG 145 - HG3 ARG 109 far 13 87 15 - 2.2-19.5 HA ALA 105 - HG3 ARG 109 far 13 85 15 - 3.9-7.8 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HA ALA 105 - HG2 ARG 145 far 10 99 10 - 4.4-24.1 HD2 ARG 145 - HG2 ARG 109 poor 9 95 25 36 2.4-18.6 3546/2.8=2, 3536/2.8=2...(21) HA ALA 105 - HG3 ARG 145 far 5 99 5 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 76 0 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 91 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 68 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 90 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 90 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 84 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 86 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 93 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 84 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 85 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 10 out of 30 assignments used, quality = 1.00: * HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 68 93 75 98 3.9-7.5 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 109 OK 50 86 60 97 3.7-7.7 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 145 OK 31 99 45 69 1.9-19.6 ~10385=29, 2.5/10520=11...(17) HB3 PHE 106 + HG2 ARG 145 OK 27 99 40 69 2.1-19.4 ~10385=29, 2.5/10520=11...(17) HD2 ARG 109 - HG2 ARG 145 poor 20 100 20 - 4.6-19.0 HD3 ARG 145 - HG2 ARG 109 poor 19 95 20 - 2.2-19.3 HA ALA 105 - HG2 ARG 109 poor 14 91 25 61 4.4-7.6 10205/4.3=25...(9) HD3 ARG 145 - HG3 ARG 109 far 13 87 15 - 2.2-19.5 HD2 ARG 145 - HG3 ARG 109 far 13 87 15 - 2.0-18.8 HA ALA 105 - HG3 ARG 109 far 13 84 15 - 3.9-7.8 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HA ALA 105 - HG2 ARG 145 far 10 99 10 - 4.4-24.1 HD2 ARG 145 - HG2 ARG 109 poor 9 94 25 36 2.4-18.6 3546/2.8=2, 3536/2.8=2...(21) HA ALA 105 - HG3 ARG 145 far 5 98 5 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 92 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 88 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 89 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 85 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 86 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 93 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 86 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 87 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4969 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 3.88 A): 2 out of 22 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.0-4.3 7895/2.9=78, 7896/2.9=71...(23) H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.5-4.8 7895/2.9=78, 7896/2.9=71...(23) H ARG 144 - HG3 ARG 145 poor 15 76 20 - 4.2-7.0 H ARG 145 - HG2 ARG 109 far 10 96 10 - 5.2-15.9 H ARG 144 - HG2 ARG 145 far 8 75 10 - 5.1-7.2 H ARG 140 - HG3 ARG 145 far 5 93 5 - 5.4-13.6 H ARG 140 - HG2 ARG 145 far 0 93 0 - 5.7-13.4 H ARG 145 - HG3 ARG 109 far 0 82 0 - 5.8-15.3 H ARG 140 - HG3 ARG 109 far 0 72 0 - 6.0-8.7 H ALA 104 - HG2 ARG 145 far 0 98 0 - 6.1-25.5 H ARG 140 - HG2 ARG 109 far 0 87 0 - 6.2-9.5 H ARG 144 - HG2 ARG 109 far 0 69 0 - 7.3-15.3 H ALA 104 - HG3 ARG 145 far 0 98 0 - 7.3-26.1 H ARG 144 - HG3 ARG 109 far 0 55 0 - 7.6-14.3 H THR 51 - HG3 ARG 145 far 0 99 0 - 8.0-25.2 H ALA 104 - HG2 ARG 109 far 0 93 0 - 8.3-11.6 H ILE 58 - HG2 ARG 145 far 0 65 0 - 8.6-27.2 H ALA 104 - HG3 ARG 109 far 0 78 0 - 8.6-11.0 H VAL 73 - HG3 ARG 109 far 0 76 0 - 9.2-13.4 H THR 51 - HG2 ARG 145 far 0 99 0 - 9.4-25.4 H ILE 58 - HG3 ARG 145 far 0 65 0 - 9.4-27.8 H VAL 73 - HG2 ARG 109 far 0 91 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 4970 from cnoeabs.peaks (4.13, 1.57, 27.07 ppm; 3.82 A): 4 out of 11 assignments used, quality = 1.00: * HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-4.2 4.0=89, 4940/2.9=79...(19) HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=89, 4940/2.9=79...(19) HB THR 110 + HG2 ARG 109 OK 41 78 75 70 2.8-6.5 ~11127=21, 3.0/9279=19...(10) HB THR 110 + HG3 ARG 109 OK 33 63 75 69 2.8-6.4 ~11127=21, 3.0/9279=20...(10) HA ARG 145 - HG2 ARG 109 far 10 96 10 - 4.1-16.1 HA ARG 145 - HG3 ARG 109 far 4 82 5 - 4.8-15.6 HB THR 110 - HG2 ARG 145 lone 1 84 25 4 3.7-18.0 HB THR 110 - HG3 ARG 145 lone 1 85 25 4 3.0-18.1 HA PRO 52 - HG2 ARG 145 far 0 62 0 - 7.9-28.1 HA PRO 52 - HG3 ARG 145 far 0 63 0 - 8.4-27.7 HA THR 99 - HG3 ARG 109 far 0 55 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.62 A): 2 out of 31 assignments used, quality = 1.00: * HB2 ARG 145 + HG3 ARG 145 OK 96 100 100 96 2.2-3.0 2.9=75, 4949/1.8=28...(23) HB2 ARG 145 + HG2 ARG 145 OK 96 100 100 96 2.2-3.0 2.9=75, 4950/1.8=28...(23) HG13 ILE 136 - HG3 ARG 109 poor 14 70 20 - 2.1-7.7 HG13 ILE 136 - HG2 ARG 109 far 13 86 15 - 3.7-8.5 HB2 ARG 145 - HG2 ARG 109 far 5 96 5 - 3.5-17.0 HG13 ILE 136 - HG2 ARG 145 far 5 91 5 - 4.1-18.6 HB2 ARG 145 - HG3 ARG 109 far 0 82 0 - 4.1-17.1 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 4.2-10.2 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 4.4-13.4 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 4.7-9.3 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 4.9-13.4 HG13 ILE 136 - HG3 ARG 145 far 0 92 0 - 5.5-18.7 HB2 LYS 114 - HG2 ARG 145 far 0 86 0 - 5.7-21.3 HB2 LYS 114 - HG3 ARG 145 far 0 87 0 - 5.8-20.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 6.4-11.6 HB2 LEU 95 - HG3 ARG 109 far 0 82 0 - 6.5-15.8 HB2 PRO 57 - HG2 ARG 145 far 0 84 0 - 6.7-23.8 HG2 ARG 89 - HG3 ARG 145 far 0 100 0 - 6.9-32.9 HG2 ARG 89 - HG2 ARG 145 far 0 100 0 - 7.1-33.1 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.5-12.0 HB2 PRO 57 - HG3 ARG 145 far 0 85 0 - 7.9-25.3 HB2 LEU 95 - HG2 ARG 109 far 0 96 0 - 8.1-17.0 HG LEU 97 - HG3 ARG 109 far 0 70 0 - 8.3-15.0 HG LEU 97 - HG2 ARG 109 far 0 86 0 - 8.5-15.2 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-15.1 HB2 PRO 57 - HG2 ARG 109 far 0 78 0 - 9.0-13.7 HB2 PRO 57 - HG3 ARG 109 far 0 63 0 - 9.2-13.5 HG LEU 97 - HG2 ARG 145 far 0 91 0 - 9.3-28.5 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 9.5-14.9 HG2 ARG 89 - HG3 ARG 109 far 0 82 0 - 9.6-16.5 HG LEU 97 - HG3 ARG 145 far 0 92 0 - 9.7-30.0 Violated in 0 structures by 0.00 A. Peak 4972 from cnoeabs.peaks (1.79, 1.57, 27.07 ppm; 3.30 A): 2 out of 20 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 - HG3 ARG 109 far 12 82 15 - 3.4-17.8 HB3 ARG 145 - HG2 ARG 109 far 10 96 10 - 2.7-17.6 HD3 LYS 86 - HG3 ARG 109 far 8 78 10 - 3.7-9.5 HD3 LYS 86 - HG2 ARG 145 far 5 98 5 - 4.2-23.3 HD3 LYS 86 - HG3 ARG 145 far 0 98 0 - 4.9-23.3 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 5.0-9.8 HG2 PRO 57 - HG2 ARG 145 far 0 98 0 - 6.1-24.0 HB2 MET 11 - HG3 ARG 145 far 0 73 0 - 6.5-37.9 HB2 MET 11 - HG2 ARG 145 far 0 73 0 - 6.6-39.2 HG2 PRO 57 - HG3 ARG 145 far 0 99 0 - 7.7-23.5 HG2 PRO 57 - HG3 ARG 109 far 0 79 0 - 8.3-11.5 HB VAL 80 - HG2 ARG 109 far 0 62 0 - 8.7-12.9 HG2 PRO 57 - HG2 ARG 109 far 0 94 0 - 8.8-12.4 HB3 ARG 55 - HG2 ARG 145 far 0 88 0 - 9.1-32.2 HB VAL 80 - HG3 ARG 109 far 0 49 0 - 9.5-12.6 HB3 ARG 55 - HG3 ARG 145 far 0 89 0 - 9.6-31.4 HB3 MET 59 - HG2 ARG 109 far 0 87 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 109 far 0 72 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4973 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 95 95 - 100 HG3 ARG 109 + HG3 ARG 109 OK 77 77 - 100 Reference assignment not found: HG2 ARG 145 - HG3 ARG 145 Peak 4974 from cnoeabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4975 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 10 out of 30 assignments used, quality = 1.00: * HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 69 94 75 98 3.9-7.5 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 109 OK 46 80 60 97 3.7-7.7 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 145 OK 31 99 45 69 1.9-19.6 ~10385=29, 2.5/10520=11...(17) HB3 PHE 106 + HG2 ARG 145 OK 27 99 40 69 2.1-19.4 ~10385=29, 2.5/10520=11...(17) HD2 ARG 109 - HG2 ARG 145 poor 20 100 20 - 4.6-19.0 HD3 ARG 145 - HG2 ARG 109 poor 19 96 20 - 2.2-19.3 HA ALA 105 - HG2 ARG 109 poor 15 94 25 62 4.4-7.6 10205/4.3=25...(9) HD2 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.0-18.8 HD3 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.2-19.5 HA ALA 105 - HG3 ARG 109 far 12 80 15 - 3.9-7.8 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HA ALA 105 - HG2 ARG 145 far 10 99 10 - 4.4-24.1 HD2 ARG 145 - HG2 ARG 109 poor 9 96 25 36 2.4-18.6 3546/2.8=2, 3536/2.8=2...(21) HA ALA 105 - HG3 ARG 145 far 5 99 5 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 63 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 90 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 90 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 79 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 81 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 95 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 85 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 84 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4976 from cnoeabs.peaks (3.12, 1.57, 27.07 ppm; 4.31 A): 10 out of 30 assignments used, quality = 1.00: * HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 69 95 75 98 3.9-7.5 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 109 OK 47 80 60 97 3.7-7.7 ~3429=27, ~3428=26...(25) HB3 PHE 106 + HG3 ARG 145 OK 31 99 45 69 1.9-19.6 ~10385=29, 2.5/10520=11...(17) HB3 PHE 106 + HG2 ARG 145 OK 27 99 40 69 2.1-19.4 ~10385=29, 2.5/10520=11...(17) HD2 ARG 109 - HG2 ARG 145 poor 20 100 20 - 4.6-19.0 HD3 ARG 145 - HG2 ARG 109 poor 19 96 20 - 2.2-19.3 HA ALA 105 - HG2 ARG 109 poor 14 94 25 61 4.4-7.6 10205/4.3=25...(9) HD3 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.2-19.5 HD2 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.0-18.8 HA ALA 105 - HG3 ARG 109 far 12 79 15 - 3.9-7.8 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HA ALA 105 - HG2 ARG 145 far 10 98 10 - 4.4-24.1 HD2 ARG 145 - HG2 ARG 109 poor 9 96 25 36 2.4-18.6 3546/2.8=2, 3536/2.8=2...(21) HA ALA 105 - HG3 ARG 145 far 5 99 5 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 80 0 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 65 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 89 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 88 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 80 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 80 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 95 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 87 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 86 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4977 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 5 out of 17 assignments used, quality = 1.00: * H ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.5 6.0=100 H ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-5.8 6.0=100 H ARG 140 + HD2 ARG 109 OK 76 84 90 100 4.1-9.8 2.9/11646=99...(6) H ARG 144 + HD3 ARG 145 OK 29 76 95 40 4.0-8.6 6521/3.4=17, 4.0/3570=14...(4) H ARG 144 + HD2 ARG 145 OK 24 76 100 31 4.5-8.2 6521/3.4=17, 4.0/3570=15 H ALA 104 - HD2 ARG 145 poor 20 98 20 - 6.3-25.3 H ALA 104 - HD3 ARG 145 far 15 98 15 - 6.4-26.2 H ARG 144 - HD2 ARG 109 far 7 67 10 - 7.8-14.1 H ILE 58 - HD2 ARG 145 far 3 65 5 - 6.4-28.7 H ILE 58 - HD3 ARG 145 far 3 65 5 - 7.4-28.8 H ARG 145 - HD2 ARG 109 lone 2 94 35 6 5.9-15.7 4.9/3572=2, 4.9/3572=1 H ARG 140 - HD2 ARG 145 lone 1 93 30 4 4.7-14.5 H ARG 140 - HD3 ARG 145 lone 1 93 30 4 3.7-15.1 H VAL 73 - HD2 ARG 109 far 0 88 0 - 9.2-13.6 H THR 51 - HD2 ARG 145 far 0 99 0 - 9.2-27.8 H ALA 104 - HD2 ARG 109 far 0 90 0 - 9.6-12.8 H THR 51 - HD3 ARG 145 far 0 99 0 - 9.9-27.3 Violated in 0 structures by 0.00 A. Peak 4978 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 4.50 A): 3 out of 10 assignments used, quality = 1.00: * HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.0 4940/3.4=86, 4939/3.4=84...(18) HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-5.2 4940/3.4=86, 4939/3.4=84...(18) HB THR 110 + HD2 ARG 109 OK 42 75 75 75 3.3-7.2 3.0/11127=51, ~9279=15...(7) HB THR 110 - HD3 ARG 145 lone 1 85 30 5 2.6-18.7 ~10742=1, 3.0/10742=1 HB THR 110 - HD2 ARG 145 lone 1 85 25 6 3.0-18.8 3.0/10742=2 HA ARG 145 - HD2 ARG 109 far 0 94 0 - 6.1-16.0 HA PRO 52 - HD3 ARG 145 far 0 63 0 - 8.5-29.9 HA THR 99 - HD3 ARG 145 far 0 76 0 - 8.8-30.0 HA THR 99 - HD2 ARG 145 far 0 76 0 - 8.9-29.0 HA PRO 52 - HD2 ARG 145 far 0 63 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (1.67, 3.12, 43.40 ppm; 4.02 A): 4 out of 21 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 78 83 95 99 1.9-6.9 ~9668=50, 2.3/10335=43...(24) HG2 ARG 140 + HD2 ARG 109 OK 30 84 50 72 3.8-9.5 4707/11646=44...(8) HB2 ARG 145 - HD2 ARG 109 far 9 94 10 - 3.8-17.4 HG2 ARG 140 - HD2 ARG 145 far 9 93 10 - 3.0-14.8 HG2 ARG 140 - HD3 ARG 145 far 9 93 10 - 2.2-14.7 HG13 ILE 136 - HD2 ARG 145 far 9 92 10 - 4.3-19.4 HG13 ILE 136 - HD3 ARG 145 far 9 92 10 - 3.9-19.8 HG2 ARG 89 - HD3 ARG 145 far 5 100 5 - 5.0-33.4 HB2 LYS 114 - HD3 ARG 145 far 4 87 5 - 4.6-23.1 HB2 PRO 57 - HD2 ARG 145 far 4 85 5 - 5.1-25.2 HG2 ARG 89 - HD2 ARG 145 far 0 100 0 - 5.6-32.1 HB2 LYS 114 - HD2 ARG 145 far 0 87 0 - 6.3-23.4 HB2 PRO 57 - HD3 ARG 145 far 0 85 0 - 6.7-25.3 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 6.8-11.9 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 7.6-17.2 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 7.7-16.8 HB2 LEU 95 - HD2 ARG 109 far 0 94 0 - 8.6-18.4 HG LEU 97 - HD2 ARG 145 far 0 92 0 - 9.8-28.4 HG3 ARG 141 - HD2 ARG 109 far 0 84 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4980 from cnoeabs.peaks (1.79, 3.12, 43.40 ppm; 4.10 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD3 LYS 86 - HD2 ARG 145 far 15 98 15 - 4.0-22.1 HD3 LYS 86 - HD3 ARG 145 far 10 98 10 - 3.8-23.1 HB3 ARG 145 - HD2 ARG 109 far 9 94 10 - 4.2-18.2 HG2 PRO 57 - HD2 ARG 145 far 5 99 5 - 5.5-24.5 HB2 MET 11 - HD2 ARG 145 far 4 73 5 - 4.3-37.3 HB2 MET 11 - HD3 ARG 145 far 4 73 5 - 5.3-37.4 HD3 LYS 86 - HD2 ARG 109 far 0 90 0 - 5.7-9.9 HG2 PRO 57 - HD3 ARG 145 far 0 99 0 - 6.6-24.4 HB3 ARG 55 - HD3 ARG 145 far 0 89 0 - 7.2-33.8 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 7.5-11.4 HB3 ARG 55 - HD2 ARG 145 far 0 89 0 - 7.7-34.0 HB3 MET 59 - HD2 ARG 145 far 0 93 0 - 9.3-27.4 HG2 PRO 57 - HD2 ARG 109 far 0 91 0 - 9.3-12.8 HB VAL 80 - HD2 ARG 145 far 0 68 0 - 9.6-27.1 Violated in 0 structures by 0.00 A. Peak 4981 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 22 assignments used, quality = 1.00: * HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 109 poor 19 94 20 - 4.6-19.0 HG2 ARG 109 - HD3 ARG 145 far 15 99 15 - 2.2-19.3 HG3 ARG 109 - HD2 ARG 145 far 15 97 15 - 2.0-18.8 HG3 ARG 109 - HD3 ARG 145 far 15 97 15 - 2.2-19.5 HG3 ARG 145 - HD2 ARG 109 far 9 94 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 8 99 25 32 2.4-18.6 2.8/3546=2, 2.8/3536=2...(18) HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 94 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 76 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 71 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 94 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4982 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 22 assignments used, quality = 1.00: * HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 87 87 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 109 poor 19 94 20 - 4.6-19.0 HG2 ARG 109 - HD3 ARG 145 far 15 100 15 - 2.2-19.3 HG3 ARG 109 - HD2 ARG 145 far 14 96 15 - 2.0-18.8 HG3 ARG 109 - HD3 ARG 145 far 14 96 15 - 2.2-19.5 HG3 ARG 145 - HD2 ARG 109 far 9 94 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 8 100 25 32 2.4-18.6 2.8/3546=2, 2.8/3536=2...(18) HB3 LEU 79 - HD2 ARG 109 far 0 79 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 52 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 94 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 80 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 76 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 94 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4983 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 94 94 - 100 Peak 4984 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Reference assignment not found: HD3 ARG 145 - HD2 ARG 145 Peak 4985 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 5 out of 17 assignments used, quality = 1.00: * H ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-5.8 6.0=100 H ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.5 6.0=100 H ARG 140 + HD2 ARG 109 OK 75 83 90 100 4.1-9.8 2.9/11646=99...(6) H ARG 144 + HD3 ARG 145 OK 29 76 95 40 4.0-8.6 6521/3.4=17, 4.0/3570=14...(4) H ARG 144 + HD2 ARG 145 OK 24 76 100 31 4.5-8.2 6521/3.4=17, 4.0/3570=15 H ALA 104 - HD2 ARG 145 poor 20 98 20 - 6.3-25.3 H ALA 104 - HD3 ARG 145 far 15 98 15 - 6.4-26.2 H ARG 144 - HD2 ARG 109 far 7 66 10 - 7.8-14.1 H ILE 58 - HD2 ARG 145 far 3 65 5 - 6.4-28.7 H ILE 58 - HD3 ARG 145 far 3 65 5 - 7.4-28.8 H ARG 145 - HD2 ARG 109 lone 2 93 35 6 5.9-15.7 4.9/3572=2, 4.9/3572=1 H ARG 140 - HD2 ARG 145 lone 1 93 30 4 4.7-14.5 H ARG 140 - HD3 ARG 145 lone 1 93 30 4 3.7-15.1 H VAL 73 - HD2 ARG 109 far 0 87 0 - 9.2-13.6 H THR 51 - HD2 ARG 145 far 0 99 0 - 9.2-27.8 H ALA 104 - HD2 ARG 109 far 0 89 0 - 9.6-12.8 H THR 51 - HD3 ARG 145 far 0 99 0 - 9.9-27.3 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 4.50 A): 3 out of 10 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-5.2 4940/3.4=86, 4939/3.4=84...(18) HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.0 4940/3.4=86, 4939/3.4=84...(18) HB THR 110 + HD2 ARG 109 OK 42 75 75 74 3.3-7.2 3.0/11127=51, ~9279=15...(7) HB THR 110 - HD3 ARG 145 lone 1 85 30 5 2.6-18.7 ~10742=1, 3.0/10742=1 HB THR 110 - HD2 ARG 145 lone 1 85 25 6 3.0-18.8 3.0/10742=2 HA ARG 145 - HD2 ARG 109 far 0 93 0 - 6.1-16.0 HA PRO 52 - HD3 ARG 145 far 0 63 0 - 8.5-29.9 HA THR 99 - HD3 ARG 145 far 0 76 0 - 8.8-30.0 HA THR 99 - HD2 ARG 145 far 0 76 0 - 8.9-29.0 HA PRO 52 - HD2 ARG 145 far 0 63 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.67, 3.12, 43.40 ppm; 4.02 A): 4 out of 21 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 77 82 95 99 1.9-6.9 ~9668=50, 2.3/10335=42...(24) HG2 ARG 140 + HD2 ARG 109 OK 30 83 50 72 3.8-9.5 4707/11646=44...(8) HB2 ARG 145 - HD2 ARG 109 far 9 93 10 - 3.8-17.4 HG2 ARG 140 - HD3 ARG 145 far 9 93 10 - 2.2-14.7 HG2 ARG 140 - HD2 ARG 145 far 9 93 10 - 3.0-14.8 HG13 ILE 136 - HD3 ARG 145 far 9 92 10 - 3.9-19.8 HG13 ILE 136 - HD2 ARG 145 far 9 92 10 - 4.3-19.4 HG2 ARG 89 - HD3 ARG 145 far 5 100 5 - 5.0-33.4 HB2 LYS 114 - HD3 ARG 145 far 4 87 5 - 4.6-23.1 HB2 PRO 57 - HD2 ARG 145 far 4 85 5 - 5.1-25.2 HG2 ARG 89 - HD2 ARG 145 far 0 100 0 - 5.6-32.1 HB2 LYS 114 - HD2 ARG 145 far 0 87 0 - 6.3-23.4 HB2 PRO 57 - HD3 ARG 145 far 0 85 0 - 6.7-25.3 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 6.8-11.9 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 7.6-17.2 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 7.7-16.8 HB2 LEU 95 - HD2 ARG 109 far 0 93 0 - 8.6-18.4 HG LEU 97 - HD2 ARG 145 far 0 92 0 - 9.8-28.4 HG3 ARG 141 - HD2 ARG 109 far 0 83 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4988 from cnoeabs.peaks (1.79, 3.12, 43.40 ppm; 4.10 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HD3 LYS 86 - HD2 ARG 145 far 15 98 15 - 4.0-22.1 HD3 LYS 86 - HD3 ARG 145 far 10 98 10 - 3.8-23.1 HB3 ARG 145 - HD2 ARG 109 far 9 93 10 - 4.2-18.2 HG2 PRO 57 - HD2 ARG 145 far 5 99 5 - 5.5-24.5 HB2 MET 11 - HD2 ARG 145 far 4 73 5 - 4.3-37.3 HB2 MET 11 - HD3 ARG 145 far 4 73 5 - 5.3-37.4 HD3 LYS 86 - HD2 ARG 109 far 0 89 0 - 5.7-9.9 HG2 PRO 57 - HD3 ARG 145 far 0 99 0 - 6.6-24.4 HB3 ARG 55 - HD3 ARG 145 far 0 89 0 - 7.2-33.8 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 7.5-11.4 HB3 ARG 55 - HD2 ARG 145 far 0 89 0 - 7.7-34.0 HB3 MET 59 - HD2 ARG 145 far 0 93 0 - 9.3-27.4 HG2 PRO 57 - HD2 ARG 109 far 0 90 0 - 9.3-12.8 HB VAL 80 - HD2 ARG 145 far 0 68 0 - 9.6-27.1 Violated in 0 structures by 0.00 A. Peak 4989 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 22 assignments used, quality = 1.00: * HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 109 poor 19 93 20 - 4.6-19.0 HG2 ARG 109 - HD3 ARG 145 far 15 99 15 - 2.2-19.3 HG3 ARG 109 - HD3 ARG 145 far 15 97 15 - 2.2-19.5 HG3 ARG 109 - HD2 ARG 145 far 15 97 15 - 2.0-18.8 HG3 ARG 145 - HD2 ARG 109 far 9 93 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 8 99 25 32 2.4-18.6 2.8/3546=2, 2.8/3536=2...(18) HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 56 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 93 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 76 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 71 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 93 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4990 from cnoeabs.peaks (1.57, 3.12, 43.40 ppm; 4.06 A): 6 out of 22 assignments used, quality = 1.00: * HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 86 86 100 100 2.2-3.0 3.0=100 HG2 ARG 145 - HD2 ARG 109 poor 19 93 20 - 4.6-19.0 HG2 ARG 109 - HD3 ARG 145 far 15 100 15 - 2.2-19.3 HG3 ARG 109 - HD3 ARG 145 far 14 96 15 - 2.2-19.5 HG3 ARG 109 - HD2 ARG 145 far 14 96 15 - 2.0-18.8 HG3 ARG 145 - HD2 ARG 109 far 9 93 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 8 100 25 32 2.4-18.6 2.8/3546=2, 2.8/3536=2...(18) HB3 LEU 79 - HD2 ARG 109 far 0 78 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 51 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 93 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 81 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 76 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 93 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4991 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Reference assignment not found: HD2 ARG 145 - HD3 ARG 145 Peak 4992 from cnoeabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 93 93 - 100 Peak 5501 from cnoeabs.peaks (4.52, 6.90, 119.60 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.99: * HA HIS 14 + HD2 HIS 14 OK 99 99 100 100 2.4-3.9 127=100, 130/133=81, 136/139=78 HA ASP 13 - HD2 HIS 14 far 3 69 5 - 4.4-7.7 HA GLU 28 - HD2 HIS 14 far 0 56 0 - 8.6-24.5 Violated in 2 structures by 0.02 A. Peak 5502 from cnoeabs.peaks (2.93, 6.90, 119.60 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: * HB2 HIS 14 + HD2 HIS 14 OK 99 99 100 100 2.7-4.0 133=100, 1.8/139=83, 125/127=67 HE2 LYS 61 - HD2 HIS 14 far 0 97 0 - 5.8-14.0 HE3 LYS 61 - HD2 HIS 14 far 0 97 0 - 6.5-14.9 HB2 TYR 115 - HD2 HIS 14 far 0 71 0 - 8.4-26.3 HB2 PHE 106 - HD2 HIS 14 far 0 69 0 - 9.5-25.8 Violated in 3 structures by 0.05 A. Peak 5503 from cnoeabs.peaks (2.99, 6.90, 119.60 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HB3 HIS 14 + HD2 HIS 14 OK 99 99 100 100 2.8-4.0 139=100, 1.8/133=90, 136/127=71 HB3 TYR 27 - HD2 HIS 14 far 0 76 0 - 8.4-21.8 Violated in 18 structures by 0.26 A. Peak 5504 from cnoeabs.peaks (6.90, 6.90, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HD2 HIS 14 + HD2 HIS 14 OK 99 99 - 100 Peak 5508 from cnoeabs.peaks (4.81, 7.05, 125.96 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HD1 TRP 17 OK 100 100 100 100 1.9-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (3.15, 7.05, 125.96 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.5-3.9 3.9=100 HD2 ARG 55 - HD1 TRP 17 far 0 65 0 - 8.3-20.1 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.05, 7.05, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HD1 TRP 17 OK 100 100 - 100 Peak 5517 from cnoeabs.peaks (7.22, 7.22, 119.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HE3 TRP 17 OK 100 100 - 100 HE3 TRP 88 + HE3 TRP 88 OK 30 30 - 100 Peak 5519 from cnoeabs.peaks (7.29, 7.22, 119.63 ppm; 5.64 A): 1 out of 5 assignments used, quality = 1.00: * HZ2 TRP 17 + HE3 TRP 17 OK 100 100 100 100 5.0-5.0 5.0=100 H ASP 30 - HE3 TRP 17 far 0 78 0 - 8.0-24.9 H PHE 67 - HE3 TRP 17 far 0 100 0 - 8.7-25.1 QE PHE 106 - HE3 TRP 88 far 0 39 0 - 8.9-12.0 QD TYR 115 - HE3 TRP 88 far 0 28 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 5521 from cnoeabs.peaks (7.05, 6.77, 121.48 ppm; 4.96 A): 0 out of 3 assignments used, quality = 0.00: ! HD1 TRP 17 - HZ3 TRP 17 far 0 100 0 - 6.7-6.7 H MET 68 - HZ3 TRP 17 far 0 89 0 - 7.4-26.4 QE PHE 67 - HZ3 TRP 17 far 0 100 0 - 9.4-27.4 Violated in 20 structures by 1.65 A. Peak 5522 from cnoeabs.peaks (7.22, 6.77, 121.48 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QD TYR 27 - HZ3 TRP 17 far 0 90 0 - 7.7-22.8 Violated in 0 structures by 0.00 A. Peak 5523 from cnoeabs.peaks (6.77, 6.77, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ3 TRP 17 OK 100 100 - 100 Peak 5525 from cnoeabs.peaks (7.00, 6.77, 121.48 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 HD2 HIS 10 - HZ3 TRP 17 far 4 87 5 - 5.4-19.9 Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (7.05, 7.29, 114.28 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.50: * HD1 TRP 17 + HZ2 TRP 17 OK 50 100 100 50 5.0-5.0 5.0=39, 11249/11248=12 QE PHE 67 - HZ2 TRP 17 far 0 100 0 - 9.6-25.2 H MET 68 - HZ2 TRP 17 far 0 89 0 - 9.6-23.9 Violated in 20 structures by 1.36 A. Peak 5528 from cnoeabs.peaks (6.77, 7.29, 114.28 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.29, 7.29, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.00, 7.29, 114.28 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 HIS 10 - HZ2 TRP 17 far 0 87 0 - 5.7-15.7 Violated in 0 structures by 0.00 A. Peak 5533 from cnoeabs.peaks (6.77, 7.00, 124.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.29, 7.00, 124.28 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 H ASP 30 - HH2 TRP 17 far 0 78 0 - 6.6-26.3 H PHE 67 - HH2 TRP 17 far 0 100 0 - 9.3-26.0 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 5540 from cnoeabs.peaks (6.93, 6.93, 131.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 23 + QD PHE 23 OK 99 99 - 100 Peak 5541 from cnoeabs.peaks (6.62, 6.93, 131.46 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 23 + QD PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5542 from cnoeabs.peaks (6.88, 6.93, 131.46 ppm; 5.64 A): 2 out of 6 assignments used, quality = 0.99: * HZ PHE 23 + QD PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 HE21 GLN 25 + QD PHE 23 OK 37 88 60 70 1.9-9.8 11200/10605=31...(6) HD2 HIS 14 - QD PHE 23 far 8 80 10 - 1.8-23.3 HE21 GLN 62 - QD PHE 23 lone 1 80 30 6 2.5-18.7 4545/2.2=4 HE21 GLN 22 - QD PHE 23 lone 1 74 75 2 2.9-8.6 HE21 GLN 111 - QD PHE 23 far 0 97 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (6.93, 6.62, 130.58 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.98: * QD PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 H LEU 29 - QE PHE 23 far 3 67 5 - 5.3-13.4 QD PHE 38 - QE PHE 23 far 0 59 0 - 8.5-15.8 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (6.62, 6.62, 130.58 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 23 + QE PHE 23 OK 97 97 - 100 Peak 5545 from cnoeabs.peaks (6.88, 6.62, 130.58 ppm; 6.05 A): 2 out of 7 assignments used, quality = 0.98: * HZ PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 HE21 GLN 25 + QE PHE 23 OK 25 86 55 52 3.2-11.8 4542/2.2=25...(4) HD2 HIS 14 - QE PHE 23 poor 16 79 20 - 3.1-24.3 HE21 GLN 62 - QE PHE 23 poor 8 79 30 34 2.9-20.8 5.8/4800=32 HE21 GLN 22 - QE PHE 23 lone 1 72 55 2 3.5-9.6 HE21 GLN 111 - QE PHE 23 far 0 96 0 - 9.3-23.4 HE22 GLN 47 - QE PHE 23 far 0 98 0 - 9.3-31.3 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (6.93, 6.88, 129.40 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 23 + HZ PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 H LEU 29 - HZ PHE 23 far 3 69 5 - 6.1-16.3 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (6.62, 6.88, 129.40 ppm; 6.02 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + HZ PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (6.88, 6.88, 129.40 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 23 + HZ PHE 23 OK 99 99 - 100 Peak 5550 from cnoeabs.peaks (3.06, 7.20, 133.15 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HB2 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 ASP 65 + QD TYR 27 OK 41 85 60 81 3.8-10.5 6104/5.0=27, 291/3.7=19...(16) HB2 PHE 67 + QD TYR 27 OK 39 85 75 60 5.1-9.3 1.8/5551=28...(10) HB3 ASP 30 - QD TYR 27 far 15 98 15 - 7.1-10.7 HE2 LYS 34 - QD TYR 27 poor 9 99 40 23 5.0-12.3 2.9/10801=4, 285/3.7=4...(10) HE3 LYS 34 - QD TYR 27 lone 7 100 35 19 4.5-12.1 2.9/10801=4...(6) Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (2.97, 7.20, 133.15 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 PHE 67 + QD TYR 27 OK 52 87 90 66 4.2-9.4 6105/5.0=18, 1.8/5550=17...(13) HB2 TYR 115 - QD TYR 27 far 13 85 15 - 7.4-13.9 HB2 ASP 30 - QD TYR 27 poor 7 97 30 24 5.7-11.0 8087/10814=14, 11381/11206=10 HB3 HIS 14 - QD TYR 27 far 4 79 5 - 7.4-17.9 Violated in 0 structures by 0.00 A. Peak 5552 from cnoeabs.peaks (7.20, 7.20, 133.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 27 + QD TYR 27 OK 99 99 - 100 Peak 5554 from cnoeabs.peaks (7.20, 6.70, 118.79 ppm; 4.56 A): 3 out of 4 assignments used, quality = 1.00: * QD TYR 27 + QE TYR 27 OK 95 95 100 100 2.2-2.2 2.2=100 H LYS 36 + QE TYR 27 OK 84 84 100 100 2.7-6.0 2.8/11205=62...(19) H GLU 37 + QE TYR 27 OK 69 89 80 98 4.5-6.5 3.6/11205=54...(14) HE3 TRP 17 - QE TYR 27 far 0 86 0 - 8.6-23.5 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (6.70, 6.70, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QE TYR 27 + QE TYR 27 OK 93 93 - 100 Peak 5556 from cnoeabs.peaks (4.17, 6.97, 131.22 ppm; 5.73 A): 3 out of 10 assignments used, quality = 1.00: * HA PHE 38 + QD PHE 38 OK 99 99 100 100 2.0-3.2 3.1=100 HA PHE 67 + QD PHE 38 OK 68 68 100 100 2.7-5.0 2.8/9867=89, ~8397=60...(19) HA GLU 120 + QD PHE 38 OK 50 98 90 57 4.4-10.3 4765/2.2=30...(7) HA PHE 43 - QD PHE 38 far 0 57 0 - 7.3-9.6 HG1 THR 74 - QD PHE 38 far 0 99 0 - 8.1-12.6 HB2 SER 44 - QD PHE 38 far 0 96 0 - 8.1-10.3 HA CYS 121 - QD PHE 38 far 0 85 0 - 8.2-14.6 HA3 GLY 125 - QD PHE 38 far 0 89 0 - 8.8-16.2 HB3 SER 44 - QD PHE 38 far 0 96 0 - 9.0-11.8 HA LEU 64 - QD PHE 38 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (2.73, 6.97, 131.22 ppm; 5.98 A): 4 out of 8 assignments used, quality = 1.00: * HB2 PHE 38 + QD PHE 38 OK 99 99 100 100 2.3-2.8 2.6=100 HB3 TYR 70 + QD PHE 38 OK 88 99 90 100 4.4-8.1 8504/8525=74...(20) HB3 ASP 40 + QD PHE 38 OK 50 68 80 92 6.4-8.3 3.3/8136=62, ~6275=31...(10) HB3 GLU 120 + QD PHE 38 OK 28 98 40 72 5.2-11.4 ~4765=22, 3.0/5556=18...(10) HB3 MET 46 - QD PHE 38 lone 6 96 35 17 6.8-11.6 10497/9402=8...(4) HB3 PHE 43 - QD PHE 38 far 4 85 5 - 7.3-10.5 HB2 ASN 96 - QD PHE 38 far 0 96 0 - 8.8-18.3 HB3 CYS 121 - QD PHE 38 far 0 82 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (3.32, 6.97, 131.22 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 38 + QD PHE 38 OK 99 99 100 100 2.3-2.8 2.6=100 HD2 ARG 124 - QD PHE 38 lone 3 75 75 5 5.0-13.1 9486/5556=2 HD3 PRO 57 - QD PHE 38 far 0 87 0 - 8.4-13.8 HD2 PRO 57 - QD PHE 38 far 0 82 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 5559 from cnoeabs.peaks (6.97, 6.97, 131.22 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 38 + QD PHE 38 OK 98 98 - 100 Peak 5560 from cnoeabs.peaks (6.28, 6.97, 131.22 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 38 + QD PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (6.23, 6.97, 131.22 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QD PHE 38 OK 99 99 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 54 85 85 75 1.8-7.9 5564/2.2=34, ~5676=20...(11) Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (6.97, 6.28, 131.30 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.97: * QD PHE 38 + QE PHE 38 OK 97 97 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 38 poor 14 56 25 - 5.6-10.8 QD PHE 23 - QE PHE 38 far 0 56 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (6.28, 6.28, 131.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 38 + QE PHE 38 OK 97 97 - 100 Peak 5564 from cnoeabs.peaks (6.23, 6.28, 131.30 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QE PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 119 + QE PHE 38 OK 73 84 100 87 2.1-7.1 5561/2.2=30...(13) Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (6.97, 6.23, 129.00 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 38 + HZ PHE 38 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 43 - HZ PHE 38 poor 12 59 20 - 7.3-13.1 QD PHE 23 - HZ PHE 38 far 0 59 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 5566 from cnoeabs.peaks (6.28, 6.23, 129.00 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 38 + HZ PHE 38 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5567 from cnoeabs.peaks (6.23, 6.23, 129.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 38 + HZ PHE 38 OK 100 100 - 100 Peak 5569 from cnoeabs.peaks (2.69, 7.35, 131.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.7 2.7=100 HB3 TYR 115 + QD PHE 43 OK 94 100 100 94 3.7-6.7 9364/10631=40...(14) HB3 ASP 16 - QD PHE 43 far 0 96 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (2.74, 7.35, 131.53 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HB3 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 98 99 100 99 4.7-6.8 ~875=68, ~875=55...(16) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 4.3-6.0 ~971=81, ~971=39...(21) HB2 ASN 54 + QD PHE 43 OK 67 100 95 71 4.7-8.4 4.5/11212=32...(8) HB2 ASP 41 + QD PHE 43 OK 28 68 100 41 6.4-8.0 6347/5.0=21, 4.5/6307=14...(6) HB2 PHE 38 - QD PHE 43 poor 14 89 65 24 4.3-9.2 3.0/4814=9, 803/2.2=9...(5) HE2 LYS 114 - QD PHE 43 far 9 94 10 - 8.0-11.5 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.4-12.5 HB3 GLU 120 - QD PHE 43 far 0 83 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (7.35, 7.35, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 5572 from cnoeabs.peaks (7.00, 7.35, 131.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QD PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 45 - QD PHE 43 far 0 98 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (7.35, 7.00, 129.93 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 H ASP 41 - QE PHE 43 far 0 64 0 - 5.6-7.8 H ASP 41 - HZ PHE 45 far 0 28 0 - 7.4-13.5 QD PHE 43 - HZ PHE 45 far 0 52 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 5575 from cnoeabs.peaks (7.00, 7.00, 129.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 * QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 45 + HZ PHE 45 OK 49 49 - 100 Peak 5576 from cnoeabs.peaks (6.71, 7.00, 129.93 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 70 - HZ PHE 67 poor 20 98 20 - 4.7-11.1 QE TYR 27 - QE PHE 43 lone 5 84 35 17 2.2-10.7 8125/4755=7...(5) QE TYR 70 - QE PHE 43 far 5 98 5 - 5.3-12.0 QE TYR 70 - HZ PHE 45 far 0 50 0 - 7.1-11.4 QE TYR 27 - HZ PHE 67 far 0 84 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (7.00, 6.71, 128.07 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 43 + HZ PHE 43 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5579 from cnoeabs.peaks (6.71, 6.71, 128.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 5580 from cnoeabs.peaks (4.22, 7.23, 132.28 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: * HA PHE 45 + QD PHE 45 OK 96 96 100 100 2.4-3.6 3.1=100 HA PHE 43 + QD PHE 45 OK 74 75 100 98 5.0-7.2 4.9/10746=56...(14) HA PHE 67 - QD PHE 45 far 0 66 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.51, 7.23, 132.28 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.96: * HB2 PHE 45 + QD PHE 45 OK 96 96 100 100 2.3-2.7 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 71 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (3.46, 7.23, 132.28 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + QD PHE 45 OK 96 96 100 100 2.3-2.7 2.4=100 HA LEU 42 + QD PHE 45 OK 86 86 100 100 1.9-4.5 918/2.4=90, 3.9/8161=88...(13) HB2 TYR 117 + QD PHE 45 OK 81 90 95 95 3.8-8.5 ~10722=65, ~4760=39...(9) Violated in 0 structures by 0.00 A. Peak 5583 from cnoeabs.peaks (7.23, 7.23, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD PHE 45 + QD PHE 45 OK 93 93 - 100 Peak 5584 from cnoeabs.peaks (7.13, 7.23, 132.28 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.93: * QE PHE 45 + QD PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 poor 14 83 30 55 4.0-9.0 ~3912=12, 9427/10304=10...(10) QE TYR 115 - QD PHE 45 far 0 53 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 5586 from cnoeabs.peaks (7.23, 7.13, 130.92 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.96: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 HZ PHE 106 + QD PHE 106 OK 43 68 100 64 3.8-3.8 3.8=61, 8.2/7241=6 HE3 TRP 88 - QD PHE 106 far 0 40 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 5587 from cnoeabs.peaks (7.13, 7.13, 130.92 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QE PHE 45 + QE PHE 45 OK 93 93 - 100 QD PHE 106 + QD PHE 106 OK 75 75 - 100 Peak 5588 from cnoeabs.peaks (7.01, 7.13, 130.92 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.96: * HZ PHE 45 + QE PHE 45 OK 96 96 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 87 0 - 7.6-11.3 HD22 ASN 130 - QE PHE 45 far 0 92 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 5589 from cnoeabs.peaks (7.23, 7.01, 129.35 ppm; 5.90 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 45 + HZ PHE 45 OK 99 99 100 100 3.8-3.8 3.8=100 H GLU 37 - HZ PHE 67 far 0 50 0 - 7.7-12.1 QD TYR 27 - HZ PHE 67 far 0 30 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 5590 from cnoeabs.peaks (7.13, 7.01, 129.35 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 45 + HZ PHE 45 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 117 - HZ PHE 45 poor 15 90 25 68 3.6-8.3 3.7/11228=21, ~3912=11...(13) Violated in 0 structures by 0.00 A. Peak 5591 from cnoeabs.peaks (7.01, 7.01, 129.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 54 54 - 100 Peak 5592 from cnoeabs.peaks (4.19, 6.82, 131.00 ppm; 6.05 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-3.3 3.7=100 HA PHE 38 + QD PHE 67 OK 35 71 50 100 4.0-10.4 2.9/8107=95, ~11528=43...(9) HG1 THR 74 - QD PHE 67 poor 15 73 20 - 6.6-9.1 HA LEU 64 - QD PHE 67 far 0 76 0 - 8.6-10.3 HA CYS 121 - QD PHE 67 far 0 99 0 - 8.6-13.8 HA LYS 93 - QD PHE 67 far 0 73 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 5.63 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.8 2.6=100 HA VAL 71 + QD PHE 67 OK 82 83 100 100 3.9-6.5 3.2/8524=93...(16) HB3 TYR 27 - QD PHE 67 poor 14 89 35 46 5.8-10.4 ~5551=13, ~4551=9...(8) HE3 LYS 93 - QD PHE 67 far 14 96 15 - 6.8-13.9 HB2 ASP 30 - QD PHE 67 lone 7 68 70 15 2.6-10.0 8422/8414=6, 8447/8417=6 HE2 LYS 93 - QD PHE 67 far 5 100 5 - 6.7-14.6 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 5595 from cnoeabs.peaks (6.82, 6.82, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.06, 6.82, 131.00 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + QD PHE 67 OK 94 94 100 100 2.2-3.8 6668=89, 6667/2.6=58...(17) QD TYR 70 + QD PHE 67 OK 43 73 80 73 3.1-7.1 8523/8524=19...(12) Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (7.00, 6.82, 131.00 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 HH2 TRP 17 - QD PHE 67 far 0 100 0 - 8.0-25.5 QE PHE 43 - QD PHE 67 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 5598 from cnoeabs.peaks (6.82, 7.06, 131.03 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 HD21 ASN 96 - QE PHE 67 far 0 90 0 - 6.4-17.5 H LYS 76 - QE PHE 67 far 0 60 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 5600 from cnoeabs.peaks (7.00, 7.06, 131.03 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 17 - QE PHE 67 far 0 100 0 - 8.8-27.1 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (6.82, 7.00, 129.88 ppm; 6.52 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 67 + HZ PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 HD22 ASN 54 - QE PHE 43 poor 14 85 50 32 6.7-10.0 ~10749=9, ~4570=9...(4) HD21 ASN 96 - QE PHE 43 far 0 89 0 - 8.0-19.9 HD21 ASN 96 - HZ PHE 67 far 0 90 0 - 8.5-20.8 QD PHE 67 - QE PHE 43 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 5602 from cnoeabs.peaks (7.06, 7.00, 129.88 ppm; 5.64 A): 3 out of 6 assignments used, quality = 1.00: * QE PHE 67 + HZ PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + HZ PHE 67 OK 92 94 100 98 5.1-7.0 6668/3.8=78, 6667/5.8=54...(11) QD TYR 70 + HZ PHE 67 OK 26 73 50 71 6.4-9.3 5596/3.8=26...(9) QD TYR 70 - QE PHE 43 far 7 72 10 - 6.9-10.4 QD TYR 70 - HZ PHE 45 far 0 35 0 - 7.5-11.3 H MET 68 - QE PHE 43 far 0 93 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 5603 from cnoeabs.peaks (7.00, 7.00, 129.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 45 + HZ PHE 45 OK 52 52 - 100 Peak 5604 from cnoeabs.peaks (4.33, 7.08, 133.19 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 2.1-3.7 3.1=100 HA ASP 65 + QD TYR 70 OK 31 60 65 80 6.7-10.9 10553/10556=30...(10) HA ILE 56 - QD TYR 70 far 0 92 0 - 8.4-12.9 HA3 GLY 77 - QD TYR 70 far 0 60 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (3.15, 7.08, 133.19 ppm; 5.03 A): 3 out of 4 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.7 2.6=100 HA LEU 79 + QD TYR 70 OK 21 73 50 58 4.7-8.2 2054/3.1=21, 4.0/9933=15...(8) HA LEU 39 + QD TYR 70 OK 21 99 35 60 5.1-9.7 862/10940=39...(6) HA VAL 80 - QD TYR 70 far 0 95 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (2.73, 7.08, 133.19 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 GLU 120 + QD TYR 70 OK 96 100 100 96 2.2-6.0 2065/2.6=42, 2055/3.1=39...(16) HB2 PHE 38 + QD TYR 70 OK 87 100 90 96 4.2-9.8 1.8/8109=50, 9810=36...(15) HB3 CYS 121 + QD TYR 70 OK 27 85 45 72 5.7-10.7 ~11386=68, ~8486=9 HG3 MET 113 - QD TYR 70 lone 5 83 35 18 6.3-11.6 9327/4693=10, 10255/9933=6 HB3 MET 46 - QD TYR 70 far 5 99 5 - 7.1-12.7 HB2 ASN 96 - QD TYR 70 far 5 98 5 - 7.7-16.3 HE2 LYS 76 - QD TYR 70 far 0 60 0 - 9.0-12.7 HB3 ASP 40 - QD TYR 70 far 0 71 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 5607 from cnoeabs.peaks (7.08, 7.08, 133.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 5608 from cnoeabs.peaks (6.70, 7.08, 133.19 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 70 far 0 98 0 - 7.8-12.7 QE TYR 27 - QD TYR 70 far 0 96 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 5609 from cnoeabs.peaks (7.08, 6.70, 117.94 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 67 - QE TYR 70 poor 11 73 65 24 3.3-9.2 ~5596=7, ~4596=5...(7) H MET 68 - QE TYR 70 far 5 97 5 - 4.2-9.9 Violated in 0 structures by 0.00 A. Peak 5610 from cnoeabs.peaks (6.70, 6.70, 117.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 5611 from cnoeabs.peaks (4.17, 7.49, 128.32 ppm; 6.42 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.0-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 5612 from cnoeabs.peaks (3.30, 7.49, 128.32 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.6-3.7 3.9=100 HD3 ARG 109 + HD1 TRP 88 OK 32 100 35 91 2.0-8.1 8916/2.6=34, ~8920=33...(12) Violated in 0 structures by 0.00 A. Peak 5613 from cnoeabs.peaks (3.07, 7.49, 128.32 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.8 3.9=100 HE3 LYS 86 - HD1 TRP 88 lone 11 100 55 20 5.5-7.2 6.3/4747=11, 4.9/11461=7 HE2 LYS 86 - HD1 TRP 88 lone 5 100 25 20 5.2-8.0 6.3/4747=11, 4.9/11461=7 Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (7.49, 7.49, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 5620 from cnoeabs.peaks (7.20, 7.20, 120.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + HE3 TRP 88 OK 100 100 - 100 HE3 TRP 17 + HE3 TRP 17 OK 30 30 - 100 Peak 5621 from cnoeabs.peaks (6.53, 7.20, 120.15 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 22 - HE3 TRP 17 far 2 23 10 - 6.0-21.7 Violated in 0 structures by 0.00 A. Peak 5626 from cnoeabs.peaks (6.53, 6.53, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ3 TRP 88 OK 100 100 - 100 Peak 5631 from cnoeabs.peaks (6.53, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (6.83, 6.83, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HZ2 TRP 88 OK 100 100 - 100 Peak 5633 from cnoeabs.peaks (6.43, 6.83, 113.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5636 from cnoeabs.peaks (6.53, 6.43, 122.14 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (6.83, 6.43, 122.14 ppm; 5.76 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HD21 ASN 96 - HH2 TRP 88 far 8 78 10 - 5.5-20.2 QD PHE 67 - HH2 TRP 88 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (3.96, 7.14, 131.28 ppm; 5.04 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 99 99 100 100 1.9-3.4 3.7=100 HB3 SER 103 + QD PHE 106 OK 99 99 100 100 1.9-4.5 10145/2.5=88...(19) HA LYS 86 - QD PHE 106 poor 7 61 35 33 3.8-10.0 3.0/9231=14...(3) HA3 GLY 143 - QD PHE 106 far 5 94 5 - 5.4-15.6 HA2 GLY 143 - QD PHE 106 far 3 64 5 - 6.3-14.5 HD3 PRO 129 - QE PHE 45 far 3 31 10 - 5.8-9.5 HA LYS 48 - QE PHE 45 far 0 40 0 - 6.7-8.9 HA ALA 60 - QD PHE 106 far 0 99 0 - 7.8-13.4 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.95, 7.14, 131.28 ppm; 5.30 A): 1 out of 6 assignments used, quality = 0.99: * HB2 PHE 106 + QD PHE 106 OK 99 99 100 100 2.3-2.5 2.5=100 HE2 LYS 48 - QE PHE 45 far 6 42 15 - 4.0-9.0 HE3 LYS 48 - QE PHE 45 far 6 41 15 - 4.9-8.7 HB2 TYR 115 - QE PHE 45 far 0 42 0 - 7.5-10.1 HB2 HIS 14 - QD PHE 106 far 0 64 0 - 8.9-23.1 HB3 ASN 130 - QE PHE 45 far 0 33 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.12, 7.14, 131.28 ppm; 5.03 A): 5 out of 9 assignments used, quality = 1.00: * HB3 PHE 106 + QD PHE 106 OK 99 99 100 100 2.3-2.8 2.5=100 HA ALA 105 + QD PHE 106 OK 91 92 100 100 4.8-6.1 3.6/7241=76...(9) HD2 ARG 145 + QD PHE 106 OK 44 98 55 82 3.1-18.3 3.4/10385=54...(24) HD3 ARG 145 + QD PHE 106 OK 44 98 55 82 4.0-19.1 3.4/10385=54...(23) HD2 ARG 109 + QD PHE 106 OK 32 96 50 67 5.2-8.4 3.0/10520=17...(17) HA LEU 39 - QE PHE 45 far 0 30 0 - 6.8-10.7 HB2 TYR 70 - QE PHE 45 far 0 24 0 - 7.2-12.5 HB3 ASN 96 - QD PHE 106 far 0 94 0 - 7.9-17.3 HB3 HIS 10 - QD PHE 106 far 0 74 0 - 9.1-29.0 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.14, 7.14, 131.28 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QD PHE 106 + QD PHE 106 OK 99 99 - 100 QE PHE 45 + QE PHE 45 OK 29 29 - 100 Peak 5643 from cnoeabs.peaks (7.28, 7.14, 131.28 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 106 + QD PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 115 - QE PHE 45 far 0 26 0 - 7.7-10.3 QD TYR 115 - QD PHE 106 far 0 74 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 5645 from cnoeabs.peaks (7.14, 7.28, 131.68 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 QE TYR 115 - QE PHE 106 far 0 86 0 - 6.6-15.6 Violated in 0 structures by 0.00 A. Peak 5646 from cnoeabs.peaks (7.28, 7.28, 131.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 106 + QE PHE 106 OK 99 99 - 100 Peak 5648 from cnoeabs.peaks (7.14, 7.24, 130.21 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.93: * QD PHE 106 + HZ PHE 106 OK 93 93 100 100 3.8-3.8 3.8=100 QE TYR 115 - HZ PHE 106 far 0 78 0 - 7.6-18.4 Violated in 0 structures by 0.00 A. Peak 5649 from cnoeabs.peaks (7.28, 7.24, 130.21 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.93: * QE PHE 106 + HZ PHE 106 OK 93 93 100 100 2.2-2.2 2.2=100 QD TYR 115 - HZ PHE 106 far 0 66 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 5650 from cnoeabs.peaks (7.24, 7.24, 130.21 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * HZ PHE 106 + HZ PHE 106 OK 93 93 - 100 Peak 5651 from cnoeabs.peaks (3.91, 6.93, 133.83 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 2.0-3.6 3.7=100 HA MET 46 - QD TYR 112 far 10 97 10 - 7.9-10.7 HA LYS 86 - QD TYR 112 far 4 81 5 - 8.1-10.4 HD3 PRO 98 - QD TYR 112 far 0 93 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 5652 from cnoeabs.peaks (3.25, 6.93, 133.83 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (3.41, 6.93, 133.83 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 HA THR 74 + QD TYR 112 OK 73 98 75 99 6.6-9.6 8604/8551=90...(9) HD2 PRO 98 - QD TYR 112 far 0 93 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 5656 from cnoeabs.peaks (6.93, 6.77, 118.24 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.70: * QD TYR 112 + QE TYR 112 OK 70 70 100 100 2.2-2.2 2.2=100 HD21 ASN 139 - QE TYR 112 far 0 52 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 5657 from cnoeabs.peaks (6.77, 6.77, 118.24 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: * QE TYR 112 + QE TYR 112 OK 55 55 - 100 Peak 5658 from cnoeabs.peaks (4.50, 7.31, 132.50 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 2.1-3.1 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 8.3-10.5 HA HIS 14 - QD TYR 115 far 0 78 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (2.95, 7.31, 132.50 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 TYR 27 - QD TYR 115 far 0 87 0 - 6.6-14.4 HB2 HIS 14 - QD TYR 115 far 0 68 0 - 8.5-19.8 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB2 PHE 43 + QD TYR 115 OK 94 100 100 94 6.0-8.2 8241/8236=34...(12) HB3 MET 46 + QD TYR 115 OK 57 57 100 100 4.6-7.2 4.2/8170=98, 3.0/4725=86...(18) HB3 ASP 16 - QD TYR 115 far 0 99 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 5662 from cnoeabs.peaks (7.16, 7.31, 132.50 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD TYR 115 far 0 92 0 - 6.3-8.7 QD PHE 106 - QD TYR 115 far 0 76 0 - 9.0-13.9 H LYS 36 - QD TYR 115 far 0 63 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (7.31, 7.16, 118.50 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 106 - QE TYR 115 far 0 73 0 - 6.6-15.6 H PHE 67 - QE TYR 115 far 0 91 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.16, 7.16, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 5665 from cnoeabs.peaks (4.75, 7.14, 133.16 ppm; 6.16 A): 3 out of 4 assignments used, quality = 0.99: * HA TYR 117 + QD TYR 117 OK 97 97 100 100 1.6-3.7 3.7=100 HA LEU 116 + QD TYR 117 OK 77 77 100 100 3.0-6.3 3.6/7459=93...(12) HA THR 51 + QD TYR 117 OK 21 63 60 57 5.4-9.7 3.2/10648=29, ~10462=26...(5) HA SER 127 - QD TYR 117 far 0 55 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (3.45, 7.14, 133.16 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.97: * HB2 TYR 117 + QD TYR 117 OK 97 97 100 100 2.3-2.8 2.7=100 HB3 PHE 45 - QD TYR 117 poor 13 90 30 49 6.0-12.1 ~5582=18, 2.4/5584=15...(5) HA LEU 42 - QD TYR 117 poor 7 97 25 29 5.3-10.8 914/10738=16...(3) Violated in 0 structures by 0.00 A. Peak 5667 from cnoeabs.peaks (3.22, 7.14, 133.16 ppm; 6.18 A): 2 out of 5 assignments used, quality = 0.98: * HB3 TYR 117 + QD TYR 117 OK 97 97 100 100 2.3-2.8 2.7=100 HG3 MET 46 + QD TYR 117 OK 32 97 45 75 3.9-9.5 3.3/8171=30, ~1087=18...(9) HD3 ARG 140 - QD TYR 117 far 10 97 10 - 6.6-12.8 HD2 ARG 140 - QD TYR 117 lone 0 96 25 2 6.0-11.5 HD3 ARG 124 - QD TYR 117 far 0 97 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (7.14, 7.14, 133.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * QD TYR 117 + QD TYR 117 OK 96 96 - 100 Peak 5669 from cnoeabs.peaks (6.56, 7.14, 133.16 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.97: * QE TYR 117 + QD TYR 117 OK 97 97 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.14, 6.56, 118.44 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: * QD TYR 117 + QE TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 poor 17 84 20 - 2.3-8.9 QE TYR 115 - QE TYR 117 far 0 86 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 5671 from cnoeabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 5675 from cnoeabs.peaks (6.31, 6.31, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 5676 from cnoeabs.peaks (6.24, 6.31, 132.38 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 38 + QD TYR 119 OK 53 65 95 85 1.9-6.7 4767/10735=22...(15) HZ PHE 38 + QD TYR 119 OK 43 84 60 86 2.3-8.0 9400/11087=32...(12) Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (6.31, 6.24, 117.38 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 8001 from cnoeabs.peaks (2.42, 3.58, 50.40 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.85: HG2 MET 11 + HD2 PRO 12 OK 85 85 100 100 1.7-4.6 3.9/48=90, 1.8/8015=86...(25) HG3 GLN 25 - HD2 PRO 12 far 0 83 0 - 8.8-20.6 Violated in 0 structures by 0.00 A. Peak 8003 from cnoeabs.peaks (2.52, 4.33, 63.12 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.98: HB2 ASP 13 + HA PRO 12 OK 98 98 100 100 4.1-5.4 6011/6003=96, 10951=94...(6) Violated in 3 structures by 0.02 A. Peak 8005 from cnoeabs.peaks (1.96, 4.49, 53.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.59: HB2 LYS 61 + HA ASP 13 OK 59 100 60 98 1.6-10.1 1.8/8006=67, 9856=53...(14) HB3 MET 11 - HA ASP 13 far 15 100 15 - 4.3-7.7 HB3 PRO 98 - HA ASP 13 far 0 99 0 - 5.6-13.5 HB ILE 56 - HA ASP 13 far 0 100 0 - 7.6-16.6 Violated in 13 structures by 1.45 A. Peak 8006 from cnoeabs.peaks (2.09, 4.49, 53.68 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.54: HB3 LYS 61 + HA ASP 13 OK 54 90 60 100 2.5-9.3 1.8/8005=84, 8006=63...(13) HB3 GLN 62 - HA ASP 13 poor 16 81 20 - 3.9-12.1 HB3 GLN 25 - HA ASP 13 far 0 99 0 - 5.6-18.6 HB2 LEU 26 - HA ASP 13 far 0 89 0 - 10.0-19.6 Violated in 15 structures by 1.26 A. Peak 8007 from cnoeabs.peaks (1.96, 2.52, 40.83 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.70: HB2 LYS 61 + HB2 ASP 13 OK 70 100 70 100 3.9-10.8 8005/3.0=81, ~8006=53...(16) HB3 MET 11 - HB2 ASP 13 poor 10 100 45 22 3.3-8.6 71/10951=12, 8021/1.8=11 HB3 PRO 98 - HB2 ASP 13 far 5 99 5 - 6.2-15.3 HB ILE 56 - HB2 ASP 13 far 0 100 0 - 9.9-18.0 Violated in 12 structures by 1.00 A. Peak 8008 from cnoeabs.peaks (1.61, 2.52, 40.83 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.85: HD3 LYS 61 + HB2 ASP 13 OK 66 92 75 96 2.4-7.8 3.6/8007=47, 9857/3.0=30...(14) HD2 LYS 61 + HB2 ASP 13 OK 57 92 65 96 2.5-7.3 3.6/8007=47, 9857/3.0=29...(14) HD2 LYS 24 - HB2 ASP 13 far 4 83 5 - 4.7-22.3 HB2 LEU 97 - HB2 ASP 13 far 0 100 0 - 8.4-14.6 HB3 LEU 64 - HB2 ASP 13 far 0 99 0 - 8.4-15.5 Violated in 8 structures by 0.42 A. Peak 8009 from cnoeabs.peaks (3.65, 1.81, 32.13 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 12 + HB2 MET 11 OK 99 99 100 100 3.4-4.9 51/3.0=85, 1.8/8010=76...(29) HA THR 92 - HB2 MET 11 far 0 100 0 - 9.5-22.0 Violated in 15 structures by 0.29 A. Peak 8010 from cnoeabs.peaks (3.59, 1.81, 32.13 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 12 + HB2 MET 11 OK 99 99 100 100 2.5-4.8 48/3.0=84, 8012/1.8=82...(28) Violated in 4 structures by 0.05 A. Peak 8011 from cnoeabs.peaks (3.64, 1.96, 32.13 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.99: HD3 PRO 12 + HB3 MET 11 OK 99 99 100 100 1.8-4.9 51/3.0=86, 1.8/8012=82...(28) HD3 PRO 12 - HB3 PRO 98 lone 2 85 25 9 3.1-18.2 1.8/8012=2, 8310/8323=2...(4) HA LYS 61 - HB3 PRO 98 far 0 64 0 - 5.9-9.9 HA LYS 61 - HB3 MET 11 far 0 81 0 - 7.6-12.6 HA THR 92 - HB3 PRO 98 far 0 78 0 - 7.6-10.1 HA2 GLY 94 - HB3 PRO 98 far 0 87 0 - 8.8-14.4 HA2 GLY 94 - HB2 LYS 34 far 0 89 0 - 9.5-18.2 Violated in 4 structures by 0.05 A. Peak 8012 from cnoeabs.peaks (3.59, 1.96, 32.13 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.92: HD2 PRO 12 + HB3 MET 11 OK 92 92 100 100 1.6-4.1 48/3.0=68, 1.8/8011=68...(27) HD2 PRO 12 - HB3 PRO 98 lone 1 75 30 6 4.4-17.0 1.8/8011=2, ~3236=1 HA LYS 61 - HB3 PRO 98 far 0 53 0 - 5.9-9.9 HA LYS 61 - HB3 MET 11 far 0 68 0 - 7.6-12.6 HA2 GLY 31 - HB2 LYS 34 far 0 86 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 8014 from cnoeabs.peaks (3.59, 2.44, 31.73 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.95: HD2 PRO 12 + HG2 MET 11 OK 95 95 100 100 1.7-4.6 8012/3.0=71, 48/30=69...(25) HA LYS 61 - HG2 MET 11 far 3 63 5 - 5.9-13.6 HA2 GLY 31 - HB3 PRO 33 far 0 85 0 - 7.1-9.1 HA2 GLY 31 - HG2 MET 68 far 0 87 0 - 8.0-12.4 Violated in 1 structures by 0.00 A. Peak 8015 from cnoeabs.peaks (3.59, 2.37, 31.73 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 12 + HG3 MET 11 OK 99 99 100 100 3.3-4.5 8014/1.8=89, 48/16=89...(26) Violated in 0 structures by 0.00 A. Peak 8016 from cnoeabs.peaks (3.60, 2.00, 16.64 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.89: HD2 PRO 12 + QE MET 11 OK 89 89 100 100 1.8-3.5 1.8/8017=80...(22) HA LYS 61 - QE MET 11 poor 18 73 40 63 5.0-8.6 9772/10590=18...(8) HA ARG 109 - QE MET 11 far 0 87 0 - 8.9-22.0 HA2 GLY 31 - QE MET 11 far 0 100 0 - 9.7-23.2 Violated in 0 structures by 0.00 A. Peak 8017 from cnoeabs.peaks (3.65, 2.00, 16.64 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 12 + QE MET 11 OK 100 100 100 100 1.7-4.5 51/42=84, 3.0/11046=79...(21) HA LYS 61 + QE MET 11 OK 28 60 65 72 5.0-8.6 5.8/9764=22, 5.8/9764=19...(9) HA THR 92 - QE MET 11 far 0 100 0 - 7.8-15.4 HA2 GLY 94 - QE MET 11 far 0 97 0 - 9.4-18.1 Violated in 0 structures by 0.00 A. Peak 8018 from cnoeabs.peaks (3.64, 2.37, 31.73 ppm; 6.55 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 12 + HG3 MET 11 OK 100 100 100 100 3.4-5.6 51/16=100, 1.8/8015=100...(29) HA LYS 61 - HG3 MET 11 far 11 71 15 - 7.1-14.2 HA THR 92 - HG3 MET 11 far 0 98 0 - 8.9-20.8 HA2 GLY 94 - HG3 MET 11 far 0 99 0 - 10.0-24.9 Violated in 0 structures by 0.00 A. Peak 8019 from cnoeabs.peaks (4.66, 1.92, 27.30 ppm; 3.82 A): 2 out of 12 assignments used, quality = 1.00: HA MET 11 + HG2 PRO 12 OK 100 100 100 100 4.3-4.8 51/2.3=87, 48/2.3=83...(18) HA MET 11 + HG3 PRO 12 OK 100 100 100 100 4.3-4.7 51/2.3=87, 48/2.3=83...(18) HA GLN 62 - HG2 PRO 12 far 10 100 10 - 2.3-11.9 HA GLN 62 - HG3 PRO 12 far 10 99 10 - 3.9-13.5 HG1 THR 110 - HG13 ILE 83 far 0 47 0 - 6.4-9.4 HA ARG 55 - HG3 PRO 12 far 0 70 0 - 7.3-20.2 HA GLN 111 - HG3 PRO 12 far 0 75 0 - 7.6-21.9 HA ASN 139 - HG13 ILE 83 far 0 59 0 - 7.7-11.0 HA ARG 55 - HG2 PRO 12 far 0 71 0 - 8.0-21.5 HA GLN 111 - HG2 PRO 12 far 0 76 0 - 8.4-22.5 HA LEU 87 - HG13 ILE 83 far 0 40 0 - 8.5-10.0 HA GLN 111 - HG13 ILE 83 far 0 47 0 - 9.5-10.9 Violated in 20 structures by 0.18 A. Peak 8021 from cnoeabs.peaks (1.93, 2.68, 40.83 ppm; 4.91 A): 5 out of 23 assignments used, quality = 0.98: HG2 PRO 12 + HB3 ASP 13 OK 81 99 90 91 3.9-6.9 92/11052=53, 8005/3.0=48...(7) HB2 ARG 140 + HB2 ASP 137 OK 58 64 90 100 4.5-6.8 4712/3.0=82, ~9703=42...(22) HB ILE 136 + HB2 ASP 137 OK 47 47 100 100 4.2-5.3 7761/7767=73, ~9708=59...(24) HB2 LYS 61 + HB3 ASP 13 OK 46 71 65 100 2.4-9.3 ~8006=58, ~8006=57...(20) HG3 PRO 12 + HB3 ASP 13 OK 26 98 30 87 5.3-7.1 3.8/11052=53, ~8005=35...(6) HB2 LYS 61 - HB3 ASP 16 poor 14 55 25 - 4.2-14.0 HB3 LEU 69 - HB3 TYR 115 poor 12 58 35 58 5.5-11.2 9890/9858=30...(9) HB2 GLN 62 - HB3 ASP 16 far 4 84 5 - 5.7-13.5 HG2 PRO 12 - HB3 ASP 16 far 4 84 5 - 6.0-13.6 HG3 PRO 12 - HB3 ASP 16 far 4 82 5 - 5.8-13.9 HB2 GLN 62 - HB3 ASP 13 lone 4 99 25 16 5.0-11.4 8347/8289=8, 8347/8024=4 HB ILE 56 - HB3 ASP 16 far 3 59 5 - 5.6-16.2 HB3 PRO 98 - HB3 ASP 13 far 0 85 0 - 6.5-13.6 HB ILE 56 - HB3 TYR 115 far 0 67 0 - 7.1-10.0 HB2 MET 59 - HB3 ASP 13 far 0 95 0 - 7.2-13.1 HB3 PRO 52 - HB3 TYR 115 far 0 94 0 - 7.5-10.6 HB3 LEU 132 - HB2 ASP 137 far 0 62 0 - 8.7-10.2 HB2 MET 59 - HB3 ASP 16 far 0 77 0 - 8.8-16.1 HG2 PRO 52 - HB3 TYR 115 far 0 93 0 - 8.8-12.4 HG13 ILE 83 - HB2 ASP 137 far 0 50 0 - 9.4-12.4 HB ILE 56 - HB3 ASP 13 far 0 76 0 - 9.5-18.1 HB2 PRO 118 - HB2 ASP 137 far 0 60 0 - 9.6-15.6 HG3 PRO 12 - HB3 TYR 115 far 0 91 0 - 9.8-23.5 Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (1.62, 2.68, 40.83 ppm; 5.49 A): 3 out of 24 assignments used, quality = 0.92: HD3 LYS 61 + HB3 ASP 13 OK 60 60 100 100 2.7-6.7 8008/1.8=45, ~8008=38...(18) HD2 LYS 61 + HB3 ASP 13 OK 57 60 95 100 2.4-7.2 ~8008=42, ~8008=41...(18) HB2 LYS 114 + HB3 TYR 115 OK 55 55 100 100 4.7-6.5 4.6/7430=77, ~10260=73...(22) HG2 ARG 141 - HB2 ASP 137 poor 11 53 20 - 6.4-9.7 HD2 LYS 61 - HB3 ASP 16 poor 9 46 20 - 3.9-14.4 HD3 LYS 61 - HB3 ASP 16 far 7 46 15 - 5.5-15.1 HD2 LYS 24 - HB3 ASP 13 far 5 99 5 - 4.3-23.0 HD2 LYS 24 - HB3 TYR 115 far 5 93 5 - 6.2-20.0 HB3 LEU 26 - HB3 TYR 115 far 4 86 5 - 6.9-12.8 HD2 LYS 24 - HB3 ASP 16 far 4 84 5 - 5.5-22.8 HG3 ARG 144 - HB2 ASP 137 far 3 64 5 - 6.5-14.3 HB2 PRO 57 - HB3 TYR 115 far 3 58 5 - 5.9-10.1 HB2 PRO 57 - HB3 ASP 13 far 0 65 0 - 7.2-17.5 HG3 ARG 49 - HB3 TYR 115 far 0 92 0 - 7.6-12.1 HB2 LEU 97 - HB3 ASP 13 far 0 89 0 - 7.9-15.6 HG2 ARG 144 - HB2 ASP 137 far 0 47 0 - 8.2-13.8 HB3 LEU 64 - HB3 TYR 115 far 0 93 0 - 8.4-12.3 HG LEU 108 - HB3 TYR 115 far 0 83 0 - 8.9-12.6 HG3 LYS 48 - HB3 TYR 115 far 0 72 0 - 8.9-15.1 HG3 LYS 34 - HB3 TYR 115 far 0 93 0 - 9.3-18.8 HB2 LEU 79 - HB3 TYR 115 far 0 58 0 - 9.5-12.6 HB2 PRO 57 - HB3 ASP 16 far 0 50 0 - 9.5-15.4 HG3 ARG 49 - HB2 ASP 137 far 0 62 0 - 9.7-17.3 HB3 LEU 64 - HB3 ASP 13 far 0 99 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 8023 from cnoeabs.peaks (1.45, 2.68, 40.83 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 66 + HB3 TYR 115 OK 94 94 100 100 4.2-7.8 3.1/9858=99...(27) HB3 LYS 114 + HB3 TYR 115 OK 92 92 100 100 4.7-6.4 7421/4.0=99...(20) HB3 LYS 123 - HB3 TYR 115 far 0 94 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (0.59, 2.68, 40.83 ppm; 6.50 A): 5 out of 11 assignments used, quality = 1.00: QD1 ILE 56 + HB3 TYR 115 OK 88 94 100 93 3.2-7.1 4729/2.5=51, 9357/4.5=42...(16) QD1 LEU 66 + HB3 TYR 115 OK 78 78 100 100 1.8-4.6 9368/7430=96, 9858=80...(30) QG2 ILE 58 + HB3 ASP 13 OK 70 90 85 92 3.6-9.4 3.1/8289=83...(7) QD1 LEU 132 + HB2 ASP 137 OK 51 63 100 82 6.1-7.9 9683/9676=49...(6) QD2 LEU 79 + HB3 TYR 115 OK 33 62 95 55 6.0-8.3 10300/9386=36...(3) QD1 LEU 132 - HB3 TYR 115 far 5 92 5 - 7.9-10.0 QD1 ILE 56 - HB3 ASP 16 far 4 86 5 - 3.5-16.1 QG2 ILE 58 - HB3 ASP 16 lone 3 73 85 4 2.2-8.9 8272/9364=2 QD2 LEU 79 - HB2 ASP 137 far 0 39 0 - 9.0-11.4 QD1 LEU 66 - HB3 ASP 16 far 0 69 0 - 9.3-17.9 QD1 ILE 56 - HB3 ASP 13 far 0 100 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 8025 from cnoeabs.peaks (1.28, 3.75, 45.33 ppm; 4.09 A): 4 out of 14 assignments used, quality = 0.98: HG13 ILE 58 + HA2 GLY 15 OK 82 93 95 93 2.0-6.5 2.1/8285=35, 3.2/8280=33...(17) HG13 ILE 58 + HA3 GLY 15 OK 65 93 75 94 3.0-7.2 2.1/8285=28, 3.2/8280=28...(16) HG12 ILE 58 + HA2 GLY 15 OK 46 98 50 93 3.0-8.0 2.1/8285=35, 3.2/8280=33...(17) HG12 ILE 58 + HA3 GLY 15 OK 32 98 35 94 1.8-8.8 2.1/8285=28, 3.2/8280=28...(16) HG3 LYS 61 - HA3 GLY 15 far 9 89 10 - 4.4-11.6 HG3 LYS 61 - HA2 GLY 15 far 9 88 10 - 4.1-10.4 HG2 LYS 61 - HA3 GLY 15 far 5 96 5 - 5.4-11.3 HG2 LYS 61 - HA2 GLY 15 far 5 96 5 - 4.4-11.3 HG3 LYS 24 - HA2 GLY 15 far 0 62 0 - 5.8-19.5 HG3 LYS 24 - HA3 GLY 15 far 0 63 0 - 6.3-20.6 HB3 LEU 97 - HA3 GLY 15 far 0 85 0 - 8.5-18.6 HB3 LEU 97 - HA2 GLY 15 far 0 84 0 - 9.4-17.1 QG2 THR 102 - HA2 GLY 15 far 0 98 0 - 9.6-16.3 QG2 THR 102 - HA3 GLY 15 far 0 99 0 - 9.9-17.5 Violated in 4 structures by 0.12 A. Peak 8026 from cnoeabs.peaks (0.56, 3.75, 45.33 ppm; 3.78 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 58 + HA2 GLY 15 OK 93 100 100 93 1.9-5.2 8285=35, 3.1/8280=29...(15) QD1 ILE 58 + HA3 GLY 15 OK 78 100 85 92 2.4-6.0 8285/1.8=32, 8285=28...(14) QG2 ILE 58 + HA2 GLY 15 OK 75 84 100 89 2.6-5.0 8280=39, 8280/1.8=25...(15) QG2 ILE 58 + HA3 GLY 15 OK 59 85 80 87 2.3-5.9 8280=33, 8280/1.8=30...(14) QD1 LEU 66 - HA2 GLY 15 far 0 88 0 - 8.1-14.4 QD1 LEU 66 - HA3 GLY 15 far 0 89 0 - 8.4-14.6 Violated in 2 structures by 0.02 A. Peak 8029 from cnoeabs.peaks (3.93, 3.75, 45.33 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 60 - HA2 GLY 15 far 0 76 0 - 6.4-10.7 HA LEU 29 - HA3 GLY 15 far 0 99 0 - 7.2-19.1 HA ALA 60 - HA3 GLY 15 far 0 76 0 - 7.2-12.3 HA LEU 29 - HA2 GLY 15 far 0 99 0 - 7.3-18.2 Violated in 20 structures by 4.10 A. Peak 8041 from cnoeabs.peaks (9.99, 7.05, 125.96 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HD1 TRP 17 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8042 from cnoeabs.peaks (9.98, 7.29, 114.28 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (1.05, 3.79, 62.02 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.83: QD2 LEU 26 + HA TYR 27 OK 59 60 100 99 2.4-5.9 8111/8046=33...(35) HG2 ARG 35 + HA TYR 27 OK 58 73 90 88 1.4-9.4 1.8/8045=37...(18) HB2 LEU 116 - HA TYR 27 far 0 97 0 - 8.5-16.6 QG2 VAL 53 - HA TYR 27 far 0 99 0 - 8.9-14.0 Violated in 2 structures by 0.03 A. Peak 8045 from cnoeabs.peaks (0.95, 3.79, 62.02 ppm; 4.48 A): 3 out of 5 assignments used, quality = 0.96: HG3 ARG 35 + HA TYR 27 OK 85 98 95 92 2.3-9.7 1.8/8044=37...(19) QD1 LEU 29 + HA TYR 27 OK 61 97 75 83 3.8-6.7 11472/8046=29...(19) HB2 LEU 39 + HA TYR 27 OK 25 60 45 93 2.2-9.6 3.2/8046=74, ~11186=14...(17) QG2 VAL 63 - HA TYR 27 poor 14 71 30 66 4.2-9.1 ~9832=24, 8367/3.0=21...(10) QG2 ILE 91 - HA TYR 27 far 0 71 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 8046 from cnoeabs.peaks (0.03, 3.79, 62.02 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.59: * QD1 LEU 39 + HA TYR 27 OK 59 99 65 91 1.4-6.6 8116=46, 10869/3.0=15...(23) Violated in 10 structures by 0.83 A. Peak 8049 from cnoeabs.peaks (2.95, 2.45, 36.00 ppm; 4.44 A): 1 out of 8 assignments used, quality = 0.60: HB3 TYR 27 + HG3 GLU 28 OK 60 85 75 95 4.0-7.5 8050/1.8=62, 4.7/332=51...(9) HB2 HIS 14 - HG3 GLU 28 far 11 71 15 - 3.9-24.0 HE2 LYS 93 - HG3 GLU 28 far 5 100 5 - 5.1-19.5 HE3 LYS 93 - HG3 GLU 28 far 5 97 5 - 4.2-20.0 HB2 ASP 30 - HG3 GLU 28 far 3 63 5 - 5.9-11.6 HE3 LYS 61 - HG3 GLU 28 far 0 92 0 - 6.1-19.8 HB3 PHE 67 - HG3 GLU 28 far 0 100 0 - 6.2-12.6 HE2 LYS 61 - HG3 GLU 28 far 0 92 0 - 7.4-20.7 Violated in 16 structures by 0.87 A. Peak 8050 from cnoeabs.peaks (2.96, 2.22, 36.00 ppm; 4.95 A): 1 out of 10 assignments used, quality = 0.87: HB3 TYR 27 + HG2 GLU 28 OK 87 97 90 99 4.1-8.0 8049/1.8=86, 4.7/325=62...(9) HB3 PHE 67 - HG2 GLU 28 far 10 99 10 - 5.9-12.3 HE2 LYS 93 - HG2 GLU 28 far 5 98 5 - 4.5-20.2 HE3 LYS 93 - HG2 GLU 28 far 4 85 5 - 3.8-20.5 HB2 ASP 30 - HG2 GLU 28 far 4 85 5 - 4.6-11.1 HB3 PHE 67 - HG2 GLU 37 far 0 81 0 - 6.8-12.4 HE3 LYS 61 - HG2 GLU 28 far 0 73 0 - 7.6-21.1 HB3 TYR 27 - HG2 GLU 37 far 0 78 0 - 8.2-11.5 HE2 LYS 61 - HG2 GLU 28 far 0 73 0 - 8.7-21.8 HB2 ASP 30 - HG2 GLU 37 far 0 65 0 - 8.9-16.7 Violated in 16 structures by 0.59 A. Peak 8051 from cnoeabs.peaks (3.04, 2.22, 36.00 ppm; 5.10 A): 3 out of 16 assignments used, quality = 0.96: HB2 TYR 27 + HG2 GLU 28 OK 78 78 100 99 2.4-6.5 1.8/8050=84, ~8049=72...(6) HE3 LYS 36 + HG2 GLU 37 OK 56 57 100 99 1.9-5.3 3.0/10800=86...(14) HE2 LYS 36 + HG2 GLU 37 OK 56 59 95 99 2.1-6.9 3.0/10800=86...(14) HD3 ARG 35 - HG2 GLU 28 poor 20 78 25 - 2.0-11.7 HB3 ASP 65 - HG2 GLU 28 far 15 100 15 - 5.0-11.0 HB2 PHE 67 - HG2 GLU 28 far 10 100 10 - 5.9-13.1 HD3 ARG 35 - HG2 GLU 37 far 9 59 15 - 6.1-9.8 HE2 LYS 34 - HG2 GLU 37 far 7 69 10 - 5.6-11.1 HE3 LYS 34 - HG2 GLU 37 far 6 61 10 - 5.9-10.9 HB2 PHE 67 - HG2 GLU 37 far 4 83 5 - 5.7-11.8 HE2 LYS 36 - HG2 GLU 28 far 0 78 0 - 7.2-15.2 HE3 LYS 34 - HG2 GLU 28 far 0 81 0 - 7.6-15.0 HE3 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.7-14.8 HE2 LYS 34 - HG2 GLU 28 far 0 89 0 - 8.2-16.0 HB2 TYR 27 - HG2 GLU 37 far 0 59 0 - 8.9-12.6 HB2 HIS 10 - HG2 GLU 28 far 0 93 0 - 9.0-33.2 Violated in 0 structures by 0.00 A. Peak 8052 from cnoeabs.peaks (4.04, 2.22, 29.57 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.23: HA GLN 25 + HB2 GLU 28 OK 23 100 25 92 4.2-7.6 10860/1.8=60...(6) HA LYS 24 - HB2 GLU 28 poor 18 85 40 54 1.6-10.7 8053/3.0=30...(5) HA VAL 63 - HB2 GLU 28 far 5 92 5 - 5.4-13.6 HA GLU 37 - HB2 GLU 28 far 0 83 0 - 8.3-17.3 HD2 PRO 33 - HB2 GLU 28 far 0 97 0 - 8.7-14.9 Violated in 19 structures by 1.87 A. Peak 8053 from cnoeabs.peaks (4.04, 2.45, 36.00 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.54: HA GLN 25 + HG3 GLU 28 OK 33 100 35 94 2.5-7.7 11460/332=57...(14) HA LYS 24 + HG3 GLU 28 OK 32 85 40 93 1.7-10.9 4.0/8054=50...(12) HA VAL 63 - HG3 GLU 28 far 14 92 15 - 5.5-13.2 HA GLU 37 - HG3 GLU 28 far 0 83 0 - 7.8-16.8 HD2 PRO 33 - HG3 GLU 28 far 0 97 0 - 9.5-15.3 Violated in 10 structures by 0.89 A. Peak 8054 from cnoeabs.peaks (1.42, 2.45, 36.00 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.28: HG2 LYS 24 + HG3 GLU 28 OK 28 97 30 98 3.6-13.5 10902/1.8=74...(6) HG3 LYS 93 - HG3 GLU 28 far 5 99 5 - 5.3-18.2 HG2 LYS 36 - HG3 GLU 28 far 5 97 5 - 4.4-15.4 HB2 ARG 35 - HG3 GLU 28 far 4 87 5 - 5.6-11.3 HB3 LEU 66 - HG3 GLU 28 far 0 60 0 - 6.6-14.3 Violated in 17 structures by 4.13 A. Peak 8058 from cnoeabs.peaks (4.55, 0.91, 23.00 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.89: HA GLU 28 + QD2 LEU 29 OK 89 100 90 99 3.0-6.4 3.6/6125=71...(10) HA LEU 97 - QD2 LEU 29 far 5 100 5 - 5.0-12.8 HA PRO 98 - QD2 LEU 29 far 0 100 0 - 6.3-15.5 HA HIS 14 - QD2 LEU 29 far 0 57 0 - 7.8-16.8 HA MET 59 - QD2 LEU 29 far 0 95 0 - 9.9-13.8 Violated in 6 structures by 0.38 A. Peak 8060 from cnoeabs.peaks (4.07, 0.96, 25.10 ppm; 3.47 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 26 + QD1 LEU 29 OK 98 100 100 98 1.4-4.2 9769/2.1=46, 4.0/8075=44...(30) HA GLN 25 + QD1 LEU 29 OK 42 60 80 87 3.1-6.7 3.9/9778=25...(27) HA LYS 24 + QD1 LEU 29 OK 31 96 60 55 1.8-8.6 11316/2.1=27...(8) HD2 PRO 33 - QD1 LEU 29 far 4 83 5 - 4.5-11.0 HD3 PRO 33 - QD1 LEU 29 far 4 78 5 - 4.5-11.6 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 6.0-11.3 HA GLU 90 - QD1 LEU 29 far 0 100 0 - 9.0-13.4 Violated in 1 structures by 0.02 A. Peak 8061 from cnoeabs.peaks (3.83, 0.96, 25.10 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.95: HA MET 68 + QD1 LEU 29 OK 86 92 95 99 2.8-6.5 2.9/8442=43...(22) HA LEU 66 + QD1 LEU 29 OK 67 100 70 96 3.1-8.1 2.8/8070=67, ~8380=52...(13) HA LEU 72 - QD1 LEU 29 far 0 78 0 - 6.4-10.5 HA ALA 104 - QD1 LEU 29 far 0 95 0 - 9.9-16.0 Violated in 6 structures by 0.21 A. Peak 8062 from cnoeabs.peaks (4.35, 0.96, 25.10 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.69: HA ASP 65 + QD1 LEU 29 OK 69 100 70 99 3.0-6.6 3.0/8065=55...(23) HA ASN 96 - QD1 LEU 29 far 7 65 10 - 3.3-10.8 HA TYR 70 - QD1 LEU 29 far 0 73 0 - 6.2-10.8 HA PRO 12 - QD1 LEU 29 far 0 73 0 - 8.5-19.7 Violated in 17 structures by 1.01 A. Peak 8063 from cnoeabs.peaks (3.03, 0.96, 25.10 ppm; 3.70 A): 2 out of 7 assignments used, quality = 0.94: HB3 ASP 65 + QD1 LEU 29 OK 85 95 90 100 1.3-5.3 1.8/8065=81, 3.0/8062=59...(27) HB2 PHE 67 + QD1 LEU 29 OK 58 95 80 77 1.8-6.3 4.4/8442=20, 3.7/8407=15...(21) HD3 ARG 35 - QD1 LEU 29 poor 15 95 30 53 2.9-8.0 3.0/616=8, 8057/4.6=7...(15) HE2 LYS 34 - QD1 LEU 29 poor 13 68 55 34 1.9-11.7 2.9/9779=8, 2.9/9779=7...(9) HE3 LYS 34 - QD1 LEU 29 poor 10 57 55 32 1.8-11.8 2.9/9779=8, 2.9/9779=7...(9) HE2 LYS 36 - QD1 LEU 29 far 0 95 0 - 6.6-11.3 HE3 LYS 36 - QD1 LEU 29 far 0 93 0 - 7.0-10.9 Violated in 5 structures by 0.10 A. Peak 8065 from cnoeabs.peaks (2.47, 0.96, 25.10 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.99: HB2 ASP 65 + QD1 LEU 29 OK 99 100 100 99 1.7-4.8 8381=58, 3.0/8062=51...(19) HG3 GLU 28 - QD1 LEU 29 far 5 93 5 - 4.7-8.3 HG2 MET 11 - QD1 LEU 29 far 0 63 0 - 9.8-19.5 Violated in 9 structures by 0.32 A. Peak 8066 from cnoeabs.peaks (2.42, 0.91, 23.00 ppm; 3.43 A): 3 out of 8 assignments used, quality = 0.86: HG2 MET 68 + QD2 LEU 29 OK 54 95 70 82 1.5-6.6 2.9/10842=25...(17) HG3 GLN 25 + QD2 LEU 29 OK 51 90 60 94 1.4-7.4 3.5/8073=38, ~9778=24...(26) HG2 GLN 25 + QD2 LEU 29 OK 37 57 70 92 1.9-7.7 3.5/8073=38, 9778/2.1=20...(25) HB3 PRO 33 - QD2 LEU 29 far 4 89 5 - 4.9-13.9 HB ILE 91 - QD2 LEU 29 far 0 57 0 - 6.2-13.5 HG3 MET 59 - QD2 LEU 29 far 0 57 0 - 8.2-14.4 QE MET 46 - QD2 LEU 29 far 0 100 0 - 8.3-13.6 HG2 MET 11 - QD2 LEU 29 far 0 76 0 - 8.5-20.3 Violated in 6 structures by 0.16 A. Peak 8067 from cnoeabs.peaks (2.76, 0.91, 23.00 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HB2 ASN 96 - QD2 LEU 29 poor 18 68 60 43 3.0-12.4 3.5/9094=34...(4) HB3 ASP 40 - QD2 LEU 29 far 0 97 0 - 8.7-13.8 HE3 LYS 76 - QD2 LEU 29 far 0 100 0 - 8.9-18.3 HG3 GLN 111 - QD2 LEU 29 far 0 90 0 - 9.1-14.3 HE2 LYS 76 - QD2 LEU 29 far 0 99 0 - 9.6-18.0 Violated in 10 structures by 0.85 A. Peak 8068 from cnoeabs.peaks (3.04, 0.91, 23.00 ppm; 4.60 A): 5 out of 11 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 29 OK 95 100 95 100 1.7-6.3 1.8/8066=79, ~8065=71...(30) HB2 PHE 67 + QD2 LEU 29 OK 68 100 80 85 1.9-7.2 8063/2.1=34...(17) HB3 ASP 30 + QD2 LEU 29 OK 53 63 95 89 1.7-6.6 3.8/6134=64, 3.0/8059=28...(11) HB2 TYR 27 + QD2 LEU 29 OK 48 83 70 83 3.2-8.6 4.7/10834=46...(21) HD3 ARG 35 + QD2 LEU 29 OK 26 73 65 55 1.8-8.5 8057/6125=14, 3.0/377=11...(12) HE3 LYS 34 - QD2 LEU 29 poor 15 85 50 35 1.8-13.1 ~9779=8, 8063/2.1=5...(10) HE2 LYS 34 - QD2 LEU 29 poor 13 92 40 36 1.6-12.8 ~9779=8, 8063/2.1=7...(13) HE2 LYS 36 - QD2 LEU 29 far 4 73 5 - 5.7-12.5 HE3 LYS 36 - QD2 LEU 29 far 0 71 0 - 6.5-11.8 HB3 TRP 88 - QD2 LEU 29 far 0 63 0 - 8.8-16.2 HB2 HIS 10 - QD2 LEU 29 far 0 96 0 - 9.6-24.0 Violated in 0 structures by 0.00 A. Peak 8070 from cnoeabs.peaks (7.66, 0.96, 25.10 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.59: H LEU 66 + QD1 LEU 29 OK 59 78 75 100 2.6-6.7 3.6/8062=71...(18) H LEU 97 - QD1 LEU 29 lone 5 98 30 16 4.7-11.7 6631/8072=14, 9098/9057=1 Violated in 10 structures by 0.57 A. Peak 8071 from cnoeabs.peaks (8.56, 0.96, 25.10 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.24: H LEU 72 + QD1 LEU 29 OK 24 96 35 73 4.6-8.9 6743/9896=28...(10) H ASP 40 - QD1 LEU 29 far 0 89 0 - 7.0-11.8 H GLN 111 - QD1 LEU 29 far 0 65 0 - 10.0-14.9 Violated in 20 structures by 2.13 A. Peak 8072 from cnoeabs.peaks (9.19, 0.96, 25.10 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.64: H ASP 65 + QD1 LEU 29 OK 64 100 65 98 3.6-6.7 3.0/8062=72...(11) H TYR 112 - QD1 LEU 29 far 0 100 0 - 7.7-13.6 Violated in 15 structures by 1.03 A. Peak 8073 from cnoeabs.peaks (7.50, 0.91, 23.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.43: HE22 GLN 25 + QD2 LEU 29 OK 43 100 45 96 3.5-8.2 3.5/10532=38...(21) HE22 GLN 62 - QD2 LEU 29 far 8 76 10 - 3.5-12.5 H TYR 70 - QD2 LEU 29 far 5 99 5 - 5.3-10.3 Violated in 19 structures by 1.96 A. Peak 8074 from cnoeabs.peaks (1.15, 0.91, 23.00 ppm; 3.30 A): 1 out of 7 assignments used, quality = 0.51: QD1 LEU 26 + QD2 LEU 29 OK 51 71 75 96 2.2-6.3 8075/2.1=65...(23) QD1 LEU 69 - QD2 LEU 29 far 5 96 5 - 4.1-9.5 QG2 THR 18 - QD2 LEU 29 far 5 92 5 - 4.6-16.8 HB2 LEU 72 - QD2 LEU 29 far 0 96 0 - 5.1-12.1 HG LEU 64 - QD2 LEU 29 far 0 90 0 - 5.2-9.8 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 6.2-12.1 HG2 LYS 76 - QD2 LEU 29 far 0 97 0 - 9.0-15.7 Violated in 18 structures by 1.07 A. Peak 8075 from cnoeabs.peaks (1.17, 0.96, 25.10 ppm; 3.13 A): 1 out of 7 assignments used, quality = 0.90: QD1 LEU 26 + QD1 LEU 29 OK 90 99 95 96 2.4-5.9 8074/2.1=45...(32) QD1 LEU 69 - QD1 LEU 29 far 10 100 10 - 3.0-8.9 HB2 LEU 72 - QD1 LEU 29 far 0 100 0 - 5.2-10.2 HB3 LEU 108 - QD1 LEU 29 far 0 92 0 - 5.8-14.2 QG2 THR 92 - QD1 LEU 29 far 0 89 0 - 6.0-10.8 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 6.2-11.3 HG2 LYS 76 - QD1 LEU 29 far 0 99 0 - 9.2-13.7 Violated in 17 structures by 0.82 A. Peak 8083 from cnoeabs.peaks (8.26, 4.09, 51.07 ppm; 5.76 A): 1 out of 3 assignments used, quality = 1.00: H ASP 32 + HD3 PRO 33 OK 100 100 100 100 1.9-5.1 4.8=100 H GLN 25 - HD3 PRO 33 far 5 90 5 - 5.6-15.6 H LEU 39 - HD3 PRO 33 far 0 95 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (8.26, 4.05, 51.07 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.8-4.8 3.0/423=90, 4.8=88...(22) H GLN 25 - HD2 PRO 33 far 5 97 5 - 6.0-14.6 H LEU 39 - HD2 PRO 33 far 0 99 0 - 8.5-12.1 Violated in 17 structures by 0.10 A. Peak 8089 from cnoeabs.peaks (4.07, 2.69, 42.22 ppm; 4.80 A): 3 out of 6 assignments used, quality = 0.99: HD2 PRO 33 + HB2 ASP 32 OK 83 83 100 100 1.8-5.1 4.8=100 HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 2.9-5.0 4.8=100 HA LYS 34 + HB2 ASP 32 OK 68 100 70 97 4.6-7.5 3.0/10820=60, ~10819=47...(10) HA LEU 26 - HB2 ASP 32 poor 19 100 45 42 1.9-12.0 8086/6153=14...(7) HA GLN 25 - HB2 ASP 32 far 6 60 10 - 4.9-14.3 HA LYS 24 - HB2 ASP 32 lone 0 96 25 2 4.4-12.3 Violated in 0 structures by 0.00 A. Peak 8090 from cnoeabs.peaks (4.08, 2.89, 42.22 ppm; 4.75 A): 4 out of 5 assignments used, quality = 0.99: HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 3.0-5.1 4.8=97, 425/3.0=76...(22) HD2 PRO 33 + HB3 ASP 32 OK 71 71 100 100 1.8-5.0 4.8=97, ~425=64, ~424=64...(23) HA LYS 34 + HB3 ASP 32 OK 68 100 70 98 4.9-7.2 3.0/10819=64...(9) HA LEU 26 + HB3 ASP 32 OK 32 99 75 43 3.1-10.6 8086/418=13...(8) HA LYS 24 - HB3 ASP 32 far 13 89 15 - 3.0-11.1 Violated in 0 structures by 0.00 A. Peak 8098 from cnoeabs.peaks (6.96, 1.96, 31.79 ppm; 4.78 A): 1 out of 9 assignments used, quality = 0.93: QD PHE 38 + HB2 LYS 34 OK 93 100 95 98 1.9-8.8 9794/2.9=66, 9797/2.9=65...(15) QD PHE 38 - HB3 ARG 124 poor 20 57 35 - 5.4-12.0 HD2 HIS 10 - HB3 MET 11 poor 17 68 25 - 4.4-9.2 HD2 HIS 10 - HB3 PRO 98 far 6 60 10 - 5.7-21.9 QD PHE 23 - HB3 PRO 98 far 3 60 5 - 2.8-19.9 QD TYR 112 - HB3 ARG 124 far 0 28 0 - 6.4-10.4 QD PHE 23 - HB3 MET 11 far 0 68 0 - 7.2-23.2 QD PHE 23 - HB2 LYS 34 far 0 83 0 - 8.5-17.9 QD TYR 112 - HB2 LYS 34 far 0 60 0 - 9.1-18.6 Violated in 2 structures by 0.21 A. Peak 8099 from cnoeabs.peaks (6.97, 1.79, 28.37 ppm; 4.03 A): 3 out of 6 assignments used, quality = 0.88: QD PHE 38 + HD2 LYS 34 OK 60 96 70 90 1.7-10.5 9794/2.9=44, 9797/2.9=41...(17) QD PHE 38 + HD3 LYS 34 OK 56 96 65 89 2.7-11.1 9794/2.9=44, 9797/2.9=41...(14) HZ PHE 67 + HD3 LYS 34 OK 30 76 50 80 2.3-15.1 ~9795=24, ~9796=22...(10) HZ PHE 67 - HD2 LYS 34 poor 18 76 30 79 3.4-15.3 ~9795=24, ~9796=22...(11) QE PHE 43 - HD3 LYS 34 far 0 81 0 - 6.5-14.0 QE PHE 43 - HD2 LYS 34 far 0 81 0 - 7.1-12.8 Violated in 7 structures by 0.40 A. Peak 8100 from cnoeabs.peaks (0.04, 2.06, 58.74 ppm; 5.71 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 39 + HA ARG 35 OK 90 90 100 100 1.9-5.0 11242/6195=54...(52) Violated in 0 structures by 0.00 A. Peak 8101 from cnoeabs.peaks (6.71, 3.87, 59.28 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.94: * QE TYR 27 + HA LYS 36 OK 94 95 100 100 1.9-5.8 4789=64, 9779/3.8=63...(23) HZ PHE 43 - HA LYS 36 far 15 99 15 - 5.7-10.3 QE TYR 70 - HA LYS 36 far 5 100 5 - 5.4-15.2 Violated in 6 structures by 0.11 A. Peak 8104 from cnoeabs.peaks (0.01, 3.87, 59.28 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 39 + HA LYS 36 OK 99 99 100 100 1.6-4.4 9790=65, 6267/6253=49...(28) Violated in 2 structures by 0.00 A. Peak 8108 from cnoeabs.peaks (6.84, 2.73, 39.31 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.66: QD PHE 67 + HB2 PHE 38 OK 50 87 60 96 2.0-8.5 8107/3.2=61, 2.2/9810=32...(13) QD PHE 67 + HB3 TYR 70 OK 32 57 65 86 4.2-7.3 8524/8504=46...(11) HZ2 TRP 88 - HB3 TYR 70 far 0 62 0 - 7.1-10.5 Violated in 9 structures by 0.38 A. Peak 8109 from cnoeabs.peaks (7.07, 3.32, 39.31 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.71: QD TYR 70 + HB3 PHE 38 OK 58 90 80 80 4.6-9.5 9810/1.8=41, ~803=17...(11) QE PHE 67 + HB3 PHE 38 OK 31 99 35 91 5.2-11.1 ~8107=51, ~8108=38...(8) H MET 68 - HB3 PHE 38 poor 9 100 25 38 5.5-10.7 9801/592=21, 3.6/809=21 Violated in 11 structures by 0.42 A. Peak 8111 from cnoeabs.peaks (1.05, 0.02, 26.33 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 1.6-4.8 2.1/10915=71, 10574=67...(52) HG2 ARG 35 + QD1 LEU 39 OK 72 90 80 99 1.7-6.8 3.9/8100=31, 10912=27...(51) QG2 VAL 53 - QD1 LEU 39 far 15 100 15 - 5.0-7.9 HB2 LEU 116 - QD1 LEU 39 far 0 87 0 - 6.0-9.5 HG3 LYS 114 - QD1 LEU 39 far 0 100 0 - 8.4-14.0 QG2 THR 110 - QD1 LEU 39 far 0 76 0 - 9.4-11.8 Violated in 1 structures by 0.02 A. Peak 8112 from cnoeabs.peaks (1.20, 0.02, 26.33 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 26 + QD1 LEU 39 OK 89 89 100 100 1.5-4.0 2.1/10915=88...(47) HG12 ILE 56 + QD1 LEU 39 OK 62 100 95 65 1.8-7.6 3.2/11064=28...(12) HG13 ILE 56 + QD1 LEU 39 OK 50 100 85 59 2.4-7.3 3.2/11064=28...(8) QG2 THR 107 - QD1 LEU 39 far 0 73 0 - 7.4-10.4 HB3 LEU 108 - QD1 LEU 39 far 0 97 0 - 9.0-14.1 HD3 LYS 123 - QD1 LEU 39 far 0 76 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (1.69, 0.02, 26.33 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 1.7-3.9 10915=99, 2.1/10574=72...(36) HB2 MET 68 - QD1 LEU 39 far 3 68 5 - 4.9-10.4 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 6.0-11.7 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 6.4-11.9 HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 7.0-11.3 HG2 ARG 124 - QD1 LEU 39 far 0 71 0 - 8.1-13.4 HG LEU 97 - QD1 LEU 39 far 0 100 0 - 9.1-16.3 HB ILE 58 - QD1 LEU 39 far 0 95 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 8114 from cnoeabs.peaks (2.09, 0.02, 26.33 ppm; 6.09 A): 3 out of 8 assignments used, quality = 1.00: HB3 LYS 36 + QD1 LEU 39 OK 100 100 100 100 3.2-6.1 3.0/8104=94...(31) HB2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 1.5-5.5 3.0/10915=98...(39) HB3 GLN 25 + QD1 LEU 39 OK 71 100 90 79 3.1-8.4 4.6/10869=41...(11) HB VAL 53 - QD1 LEU 39 poor 16 100 30 52 6.6-10.7 10628/4755=34...(5) HG2 PRO 33 - QD1 LEU 39 far 5 99 5 - 7.2-10.9 HG3 PRO 33 - QD1 LEU 39 far 0 100 0 - 8.4-11.0 HB3 GLN 62 - QD1 LEU 39 far 0 71 0 - 8.5-13.1 HB VAL 73 - QD1 LEU 39 far 0 71 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 8115 from cnoeabs.peaks (3.04, 0.02, 26.33 ppm; 5.17 A): 6 out of 9 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 39 OK 95 100 95 100 1.4-6.9 4.4/9812=52, 3.7/8406=50...(31) HD3 ARG 35 + QD1 LEU 39 OK 70 71 100 99 1.9-6.6 3.0/8111=49, 4.8/8100=46...(27) HB2 TYR 27 + QD1 LEU 39 OK 67 85 80 99 2.8-7.2 3.0/8046=90, 2.6/8127=32...(19) HB3 ASP 65 + QD1 LEU 39 OK 65 100 75 87 2.7-8.0 ~8388=22, 6654/8406=21...(17) HE2 LYS 36 + QD1 LEU 39 OK 25 71 45 78 6.2-8.1 6.4/8104=40...(12) HE2 LYS 34 + QD1 LEU 39 OK 23 93 35 70 4.4-10.5 6.2/10872=15...(23) HE3 LYS 34 - QD1 LEU 39 poor 17 87 30 66 5.5-10.4 6.2/10872=15...(19) HE3 LYS 36 - QD1 LEU 39 far 10 68 15 - 6.1-8.1 HB3 ASP 30 - QD1 LEU 39 far 7 65 10 - 5.8-10.9 Violated in 0 structures by 0.00 A. Peak 8116 from cnoeabs.peaks (3.80, 0.02, 26.33 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.82: HA TYR 27 + QD1 LEU 39 OK 74 99 75 100 1.4-6.6 8046=98, 3.0/11186=20...(24) HA LEU 66 + QD1 LEU 39 OK 32 65 50 99 3.8-7.1 ~11496=38, ~11497=35...(30) Violated in 7 structures by 0.34 A. Peak 8117 from cnoeabs.peaks (3.84, 0.67, 22.21 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.97: HA LEU 66 + QD2 LEU 39 OK 96 96 100 100 3.6-5.7 3.0/11496=80...(30) HA MET 68 + QD2 LEU 39 OK 24 99 35 69 5.7-9.5 4.9/8413=28...(12) HD2 PRO 118 - QD2 LEU 39 far 0 99 0 - 8.6-12.5 HA LEU 72 - QD2 LEU 39 far 0 95 0 - 8.8-13.4 Violated in 4 structures by 0.08 A. Peak 8118 from cnoeabs.peaks (2.97, 0.67, 22.21 ppm; 4.49 A): 3 out of 6 assignments used, quality = 0.91: HB3 PHE 67 + QD2 LEU 39 OK 65 83 85 93 1.9-6.8 3.0/8413=34, 3.7/6652=33...(20) HB3 TYR 27 + QD2 LEU 39 OK 58 100 60 97 3.4-8.2 ~8046=47, ~8046=45...(21) HB2 TYR 115 + QD2 LEU 39 OK 40 81 65 76 3.8-8.3 9898/1912=24...(12) HB2 ASP 30 - QD2 LEU 39 far 5 99 5 - 5.3-11.8 HB3 HIS 14 - QD2 LEU 39 far 4 87 5 - 5.2-19.7 HA VAL 71 - QD2 LEU 39 far 0 100 0 - 6.5-11.3 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (2.73, 0.67, 22.21 ppm; 6.80 A): 5 out of 10 assignments used, quality = 1.00: HB2 PHE 38 + QD2 LEU 39 OK 100 100 100 100 2.0-5.1 4.5/8129=97, 4.4/861=95...(31) HB3 TYR 70 + QD2 LEU 39 OK 92 100 95 97 3.3-8.5 2.6/10940=67...(17) HB3 ASP 40 + QD2 LEU 39 OK 78 78 100 100 5.7-7.2 3.3/10755=98, ~6281=74...(18) HB3 PHE 43 + QD2 LEU 39 OK 70 93 80 94 4.2-9.3 5.8/8130=56, 4.5/8131=44...(6) HB3 MET 46 + QD2 LEU 39 OK 36 97 80 46 6.2-10.4 972/10827=13...(7) HB2 ASN 96 - QD2 LEU 39 poor 20 99 20 - 6.2-14.6 HB3 GLU 120 - QD2 LEU 39 poor 13 99 40 34 6.4-10.8 5606/10940=11...(7) HE2 LYS 114 - QD2 LEU 39 far 10 65 15 - 7.4-14.2 HB2 ASN 54 - QD2 LEU 39 far 0 87 0 - 8.7-13.5 HG3 MET 113 - QD2 LEU 39 far 0 89 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (2.04, 0.67, 22.21 ppm; 6.80 A): 4 out of 5 assignments used, quality = 0.99: HB3 LYS 34 + QD2 LEU 39 OK 91 100 100 92 4.7-7.9 8120=35, 4.6/8132=32...(21) HA ARG 35 + QD2 LEU 39 OK 81 81 100 100 1.9-4.8 8100/2.1=70, 6252/861=49...(52) HB2 GLU 37 + QD2 LEU 39 OK 48 73 100 65 5.1-8.1 4.6/9788=34, 8120=22...(6) HB3 GLU 37 + QD2 LEU 39 OK 41 65 100 62 5.4-8.1 4.6/9788=34, 1.8/8120=20...(5) HB2 PRO 33 - QD2 LEU 39 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.06, 0.67, 22.21 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.81: QD2 LEU 26 + QD2 LEU 39 OK 73 92 80 100 1.6-5.8 10910=43, 10574/2.1=42...(45) HG2 ARG 35 + QD2 LEU 39 OK 31 97 35 90 1.9-7.8 8111/2.1=23, 2.9/865=13...(35) HB2 LEU 116 - QD2 LEU 39 poor 12 73 30 53 3.6-8.2 3.2/3897=14, 3.1/863=12...(12) QG2 VAL 53 - QD2 LEU 39 far 10 99 10 - 4.4-8.8 HG3 LYS 114 - QD2 LEU 39 far 0 99 0 - 7.1-14.7 QG2 THR 110 - QD2 LEU 39 far 0 60 0 - 8.6-12.8 Violated in 6 structures by 0.26 A. Peak 8122 from cnoeabs.peaks (0.30, 0.67, 22.21 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.86: QD2 LEU 42 + QD2 LEU 39 OK 86 97 90 99 2.0-6.6 2.1/11439=75, 8156=31...(28) QD1 ILE 91 - QD2 LEU 39 far 0 68 0 - 8.6-11.5 Violated in 4 structures by 0.26 A. Peak 8125 from cnoeabs.peaks (6.72, 0.02, 26.33 ppm; 5.16 A): 3 out of 3 assignments used, quality = 1.00: HZ PHE 43 + QD1 LEU 39 OK 100 100 100 100 2.7-6.5 10883/10574=69, ~4745=67...(18) QE TYR 27 + QD1 LEU 39 OK 69 71 100 98 2.9-6.6 5.6/8046=54...(18) QE TYR 70 + QD1 LEU 39 OK 34 95 45 79 3.4-11.4 ~10940=40, 4813=31...(7) Violated in 0 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (6.96, 0.02, 26.33 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 38 + QD1 LEU 39 OK 100 100 100 100 4.1-5.7 6260/6267=69...(27) QD PHE 23 - QD1 LEU 39 poor 10 78 30 43 1.9-10.9 10430/11064=17...(7) Violated in 14 structures by 0.30 A. Peak 8127 from cnoeabs.peaks (7.22, 0.02, 26.33 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: H GLU 37 + QD1 LEU 39 OK 99 100 100 100 4.2-5.5 3.6/8104=77...(15) QD TYR 27 + QD1 LEU 39 OK 86 87 100 100 1.8-5.0 3.7/8046=84...(31) HE3 TRP 17 - QD1 LEU 39 far 0 100 0 - 8.3-20.6 QD PHE 45 - QD1 LEU 39 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (4.18, 0.67, 22.21 ppm; 4.46 A): 3 out of 9 assignments used, quality = 1.00: HA PHE 38 + QD2 LEU 39 OK 98 98 100 100 4.0-5.2 3.6/861=66, 4.7/8129=53...(22) HA PHE 67 + QD2 LEU 39 OK 85 90 95 99 1.8-6.1 8396/8129=46...(30) HA PHE 43 + QD2 LEU 39 OK 27 83 45 72 4.7-8.6 6.2/8130=22, 4.8/8131=22...(9) HA GLU 120 - QD2 LEU 39 far 5 92 5 - 5.5-9.4 HA LEU 64 - QD2 LEU 39 far 0 99 0 - 7.1-9.7 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.1-10.6 HG1 THR 74 - QD2 LEU 39 far 0 99 0 - 8.6-13.2 HB3 SER 44 - QD2 LEU 39 far 0 87 0 - 8.7-11.1 HA CYS 121 - QD2 LEU 39 far 0 99 0 - 9.4-13.3 Violated in 1 structures by 0.01 A. Peak 8129 from cnoeabs.peaks (6.26, 0.67, 22.21 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.87: QE PHE 38 + QD2 LEU 39 OK 87 97 95 95 2.5-5.4 2.2/8131=44, ~8126=27...(22) QE TYR 119 - QD2 LEU 39 poor 18 90 20 - 4.6-7.9 Violated in 15 structures by 0.57 A. Peak 8130 from cnoeabs.peaks (6.73, 0.67, 22.21 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.80: HZ PHE 43 + QD2 LEU 39 OK 73 92 85 93 2.8-7.6 10883/8121=38...(15) QE TYR 70 + QD2 LEU 39 OK 28 73 65 59 2.7-9.5 2.2/10940=40...(7) Violated in 5 structures by 0.09 A. Peak 8131 from cnoeabs.peaks (6.98, 0.67, 22.21 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 38 + QD2 LEU 39 OK 90 93 100 97 1.7-3.6 2.2/8129=58, 6260/861=35...(21) QE PHE 43 + QD2 LEU 39 OK 57 85 80 83 1.7-5.8 2.2/8130=31, 8131=25...(16) HZ PHE 67 - QD2 LEU 39 far 0 81 0 - 5.7-10.8 Violated in 0 structures by 0.00 A. Peak 8132 from cnoeabs.peaks (7.31, 0.67, 22.21 ppm; 4.20 A): 3 out of 4 assignments used, quality = 0.98: H PHE 67 + QD2 LEU 39 OK 87 87 100 100 1.5-5.1 4.4/11496=48...(28) H ARG 35 + QD2 LEU 39 OK 72 100 75 96 4.1-6.8 ~8100=30, ~8100=28...(31) QD TYR 115 + QD2 LEU 39 OK 46 100 60 76 3.3-7.9 8132=21, 4726/11497=17...(15) H ASP 30 - QD2 LEU 39 far 5 100 5 - 5.3-9.8 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (7.33, 0.02, 26.33 ppm; 5.60 A): 4 out of 4 assignments used, quality = 0.99: H ARG 35 + QD1 LEU 39 OK 92 92 100 100 4.3-6.5 2.8/8100=72...(32) QD PHE 43 + QD1 LEU 39 OK 73 73 100 100 4.1-6.0 ~4745=75, 2.2/4755=71...(21) QD TYR 115 + QD1 LEU 39 OK 62 83 85 89 4.2-7.5 8132/2.1=28...(16) H ASP 30 + QD1 LEU 39 OK 22 87 35 74 4.7-8.6 4.2/10976=41...(7) Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (3.84, 1.77, 26.52 ppm; 4.11 A): 3 out of 10 assignments used, quality = 0.88: HA LYS 36 + HG LEU 39 OK 56 60 100 94 2.0-4.7 9790/2.1=35, 2.8/6197=32...(21) HA LEU 72 + HG LEU 72 OK 54 54 100 100 2.7-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 42 57 75 98 2.8-7.1 2142/2.1=39, 9874/5.3=32...(27) HA LEU 66 - HG LEU 95 poor 14 56 25 - 5.2-9.2 HA MET 68 - HG LEU 95 far 10 68 15 - 4.4-8.9 HA LEU 72 - HG LEU 95 far 0 64 0 - 6.0-9.8 HA LEU 66 - HG LEU 39 far 0 90 0 - 6.3-8.1 HA ALA 104 - HG LEU 95 far 0 68 0 - 6.5-10.5 HA LEU 66 - HG LEU 72 far 0 46 0 - 8.1-11.4 HA MET 68 - HG LEU 39 far 0 100 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (6.72, 4.42, 57.18 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.22: HZ PHE 43 + HA ASP 40 OK 22 99 35 64 5.0-8.4 5.8/875=32, 3.8/873=22...(6) QE TYR 27 - HA ASP 40 poor 17 60 50 56 3.7-10.4 10816=18, 8137/2.9=18...(7) QE TYR 70 - HA ASP 40 far 0 89 0 - 9.0-15.1 Violated in 20 structures by 1.88 A. Peak 8139 from cnoeabs.peaks (7.16, 2.82, 42.01 ppm; 3.99 A): 2 out of 3 assignments used, quality = 0.67: QE TYR 115 + HE3 LYS 114 OK 50 100 50 100 1.9-6.1 9341/3827=57...(17) QD TYR 117 + HE3 LYS 114 OK 34 97 45 78 3.4-8.8 8140/1.8=37...(7) QD PHE 106 - HE3 LYS 114 far 0 87 0 - 8.6-15.3 Violated in 10 structures by 0.32 A. Peak 8140 from cnoeabs.peaks (7.16, 2.76, 42.01 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.69: QE TYR 115 + HE2 LYS 114 OK 45 100 45 100 2.1-6.0 9341/3.0=55, 9342/3.0=51...(22) QD TYR 117 + HE2 LYS 114 OK 43 97 60 74 3.7-9.2 10204/3784=35...(9) QD PHE 106 - HE2 LYS 114 far 0 87 0 - 7.8-14.3 QD TYR 117 - HB2 ASP 41 far 0 70 0 - 9.0-15.7 QD PHE 106 - HE3 LYS 76 far 0 80 0 - 9.6-15.4 Violated in 16 structures by 0.51 A. Peak 8143 from cnoeabs.peaks (1.00, 0.52, 22.80 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 42 OK 100 100 100 100 1.6-3.7 9391=83, 9392/2.1=66...(42) QD1 LEU 116 + QD1 LEU 42 OK 46 92 50 99 1.6-5.6 2.1/9391=55, ~9392=34...(35) HB2 LEU 39 - QD1 LEU 42 far 0 73 0 - 5.0-7.7 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 5.6-9.9 QG2 THR 110 - QD1 LEU 42 far 0 63 0 - 8.4-10.3 HG12 ILE 136 - QD1 LEU 42 far 0 93 0 - 8.7-13.3 Violated in 10 structures by 0.12 A. Peak 8145 from cnoeabs.peaks (1.43, 0.52, 22.80 ppm; 5.92 A): 2 out of 8 assignments used, quality = 0.95: HB3 LYS 123 + QD1 LEU 42 OK 84 89 95 99 3.6-8.6 8154/2.1=96, ~4110=35...(9) HB3 LEU 66 + QD1 LEU 42 OK 71 89 80 100 3.5-8.0 ~8405=77, ~8405=74...(18) HB3 LYS 114 - QD1 LEU 42 poor 10 100 25 41 6.5-9.5 10213/10279=26...(4) HD2 LYS 114 - QD1 LEU 42 far 3 65 5 - 6.7-10.3 HG LEU 126 - QD1 LEU 42 far 3 60 5 - 7.3-12.2 HG2 LYS 48 - QD1 LEU 42 far 0 93 0 - 8.0-10.1 HG2 LYS 24 - QD1 LEU 42 far 0 76 0 - 9.0-17.4 HG2 LYS 36 - QD1 LEU 42 far 0 76 0 - 9.4-12.4 Violated in 3 structures by 0.02 A. Peak 8147 from cnoeabs.peaks (2.40, 0.52, 22.80 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.99: HG2 MET 46 + QD1 LEU 42 OK 91 92 100 99 2.3-4.9 3.3/10701=58, 8147=53...(23) QE MET 46 + QD1 LEU 42 OK 88 93 95 100 1.8-5.7 10701=88, 10488/10279=47...(24) HB3 PRO 118 - QD1 LEU 42 far 9 92 10 - 5.2-8.9 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.0-10.3 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.6-10.8 HG3 GLU 37 - QD1 LEU 42 far 0 83 0 - 8.1-11.4 HG2 GLN 133 - QD1 LEU 42 far 0 87 0 - 8.2-14.0 HG3 GLN 25 - QD1 LEU 42 far 0 100 0 - 8.2-15.1 HG3 GLN 133 - QD1 LEU 42 far 0 89 0 - 8.8-14.0 HG2 GLN 25 - QD1 LEU 42 far 0 90 0 - 9.0-15.6 Violated in 1 structures by 0.03 A. Peak 8148 from cnoeabs.peaks (2.77, 0.52, 22.80 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.92: HB3 TYR 119 + QD1 LEU 42 OK 92 92 100 100 1.6-4.2 1.8/8149=76, 2.7/8160=72...(18) HB2 ASP 41 - QD1 LEU 42 poor 20 100 20 - 4.8-7.1 HB3 PHE 43 - QD1 LEU 42 far 8 81 10 - 4.1-7.3 HE2 LYS 114 - QD1 LEU 42 far 0 99 0 - 6.1-10.0 HB3 ASP 40 - QD1 LEU 42 far 0 95 0 - 6.5-8.5 HG3 MET 113 - QD1 LEU 42 far 0 87 0 - 7.2-10.3 HB2 ASN 96 - QD1 LEU 42 far 0 60 0 - 9.1-19.9 HG3 GLN 111 - QD1 LEU 42 far 0 95 0 - 9.2-12.3 HB2 ASN 54 - QD1 LEU 42 far 0 89 0 - 9.7-12.9 Violated in 1 structures by 0.00 A. Peak 8149 from cnoeabs.peaks (2.91, 0.52, 22.80 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: HB2 TYR 119 + QD1 LEU 42 OK 93 93 100 100 1.6-4.4 1.8/8148=86, 2.7/8160=81...(24) HD2 ARG 35 - QD1 LEU 42 far 0 100 0 - 7.1-14.0 Violated in 0 structures by 0.00 A. Peak 8150 from cnoeabs.peaks (3.11, 0.52, 22.80 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.79: HA TYR 119 + QD1 LEU 42 OK 70 73 95 100 3.6-6.2 2.8/9420=70, 3.0/8148=67...(21) HD3 ARG 49 + QD1 LEU 42 OK 31 63 65 76 4.6-8.1 8150=25, 10693/10701=19...(10) HA LEU 79 - QD1 LEU 42 far 0 87 0 - 9.3-11.4 HB3 ASN 96 - QD1 LEU 42 far 0 100 0 - 9.5-19.5 Violated in 2 structures by 0.09 A. Peak 8151 from cnoeabs.peaks (3.19, 0.52, 22.80 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.78: HG3 MET 46 + QD1 LEU 42 OK 70 71 100 99 1.9-5.4 3.3/10701=67...(17) HB3 TYR 117 + QD1 LEU 42 OK 27 63 55 77 3.4-6.9 3.0/8158=38...(13) HD3 ARG 124 - QD1 LEU 42 far 0 65 0 - 7.3-12.8 HD3 ARG 140 - QD1 LEU 42 far 0 68 0 - 9.1-15.3 HD2 ARG 55 - QD1 LEU 42 far 0 98 0 - 9.8-14.6 Violated in 3 structures by 0.07 A. Peak 8152 from cnoeabs.peaks (3.16, 0.31, 25.30 ppm; 5.95 A): 2 out of 4 assignments used, quality = 0.99: HB2 TYR 70 + QD2 LEU 42 OK 92 93 100 98 3.5-7.3 9376/9392=76, 8152=67...(9) HA LEU 39 + QD2 LEU 42 OK 83 83 100 100 1.7-5.8 3.9/8122=85...(17) HD3 ARG 55 - QD2 LEU 42 far 0 71 0 - 8.5-14.0 HD2 ARG 55 - QD2 LEU 42 far 0 85 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (1.44, 0.31, 25.30 ppm; 5.21 A): 2 out of 8 assignments used, quality = 0.99: HB3 LEU 66 + QD2 LEU 42 OK 92 92 100 100 3.1-6.4 3.1/8405=90, 3.1/9893=84...(18) HB3 LYS 123 + QD2 LEU 42 OK 83 92 90 100 2.3-7.7 8154=100, 1.8/4110=37...(12) HG2 LYS 48 - QD2 LEU 42 far 5 96 5 - 5.8-11.9 HB3 LYS 114 - QD2 LEU 42 far 0 100 0 - 6.8-11.4 HG2 LYS 24 - QD2 LEU 42 far 0 71 0 - 6.8-17.7 HD2 LYS 114 - QD2 LEU 42 far 0 60 0 - 7.3-10.7 HG LEU 126 - QD2 LEU 42 far 0 65 0 - 7.3-10.9 HG2 LYS 36 - QD2 LEU 42 far 0 71 0 - 8.7-12.1 Violated in 1 structures by 0.04 A. Peak 8155 from cnoeabs.peaks (1.00, 0.31, 25.30 ppm; 3.51 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 100 100 100 100 1.5-3.1 10230=100, 9391/2.1=77...(31) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 1.9-4.5 2.1/9392=76, 8155=44...(34) HB2 LEU 39 + QD2 LEU 42 OK 20 73 30 92 4.1-7.1 3.2/8122=43, ~10950=26...(19) QD2 LEU 69 - QD2 LEU 42 far 10 100 10 - 3.9-8.6 QG2 THR 110 - QD2 LEU 42 far 0 63 0 - 8.1-12.0 HG12 ILE 136 - QD2 LEU 42 far 0 93 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (0.65, 0.31, 25.30 ppm; 3.40 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 39 + QD2 LEU 42 OK 82 93 90 97 2.0-6.6 8122=56, 11439/2.1=52...(27) QD2 LEU 66 + QD2 LEU 42 OK 80 92 90 97 1.8-5.8 8405=71, 2.1/9893=51...(24) HB3 LEU 116 + QD2 LEU 42 OK 63 71 90 99 1.7-5.4 8156=68, 3.2/9392=54...(19) QD1 LEU 126 - QD2 LEU 42 far 0 90 0 - 5.6-9.6 QD2 LEU 64 - QD2 LEU 42 far 0 78 0 - 6.3-8.6 QD1 ILE 83 - QD2 LEU 42 far 0 81 0 - 8.1-10.5 Violated in 1 structures by 0.01 A. Peak 8157 from cnoeabs.peaks (4.19, 0.52, 22.80 ppm; 4.85 A): 4 out of 8 assignments used, quality = 1.00: HA PHE 43 + QD1 LEU 42 OK 97 97 100 100 2.1-5.6 2.8/6329=76, 4.9/914=60...(27) HA PHE 38 + QD1 LEU 42 OK 67 85 95 84 2.8-8.1 8157=23, 4.7/8159=23...(15) HA GLU 120 + QD1 LEU 42 OK 50 71 80 88 3.3-7.5 4.9/9421=48, 2.9/9439=43...(11) HB2 SER 44 + QD1 LEU 42 OK 30 63 75 63 5.5-7.5 4.6/10741=25...(8) HA PHE 67 - QD1 LEU 42 poor 20 99 25 80 5.0-9.1 8413/10950=49...(9) HB3 SER 44 - QD1 LEU 42 far 6 63 10 - 5.9-8.5 HA CYS 121 - QD1 LEU 42 far 0 100 0 - 6.7-10.4 HG1 THR 74 - QD1 LEU 42 far 0 87 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 8158 from cnoeabs.peaks (4.75, 0.52, 22.80 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 117 + QD1 LEU 42 OK 100 100 100 100 4.8-7.2 8158=100, 11099/11106=28...(16) HA LEU 116 + QD1 LEU 42 OK 71 71 100 100 1.5-3.2 3.9/9391=87...(19) Violated in 0 structures by 0.00 A. Peak 8159 from cnoeabs.peaks (6.26, 0.52, 22.80 ppm; 3.91 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 119 + QD1 LEU 42 OK 87 87 100 100 2.2-5.0 8159=73, 2.2/8160=72...(17) QE PHE 38 + QD1 LEU 42 OK 58 98 65 91 1.9-7.2 8129/11439=38...(21) Violated in 2 structures by 0.06 A. Peak 8160 from cnoeabs.peaks (6.32, 0.52, 22.80 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + QD1 LEU 42 OK 99 99 100 100 1.7-4.4 8160=87, 2.7/8148=55...(24) Violated in 1 structures by 0.03 A. Peak 8161 from cnoeabs.peaks (7.21, 0.52, 22.80 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.98: QD PHE 45 + QD1 LEU 42 OK 98 99 100 100 1.8-4.1 8161=80, 2.2/10738=39...(18) H GLU 37 - QD1 LEU 42 far 0 100 0 - 6.9-9.7 QD TYR 27 - QD1 LEU 42 far 0 96 0 - 7.8-12.4 H LYS 36 - QD1 LEU 42 far 0 71 0 - 8.4-10.8 Violated in 1 structures by 0.00 A. Peak 8162 from cnoeabs.peaks (6.24, 0.31, 25.30 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 119 + QD2 LEU 42 OK 100 100 100 100 2.0-5.3 2.2/10735=55, ~8160=49...(21) HZ PHE 38 + QD2 LEU 42 OK 50 90 60 92 2.3-8.6 9400/9392=37...(15) Violated in 2 structures by 0.08 A. Peak 8163 from cnoeabs.peaks (7.00, 0.31, 25.30 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 43 + QD2 LEU 42 OK 98 100 100 98 3.0-6.0 11224=54, 6.2/6330=36...(15) HZ PHE 45 + QD2 LEU 42 OK 25 99 30 84 3.8-8.5 ~10738=38, 10737/2.1=34...(11) HZ PHE 67 - QD2 LEU 42 far 0 100 0 - 7.7-12.7 Violated in 11 structures by 0.27 A. Peak 8164 from cnoeabs.peaks (6.26, 3.45, 57.70 ppm; 4.72 A): 2 out of 2 assignments used, quality = 0.92: QE TYR 119 + HA LEU 42 OK 85 87 100 98 2.9-5.5 2.2/8165=73, 8159/914=53...(9) QE PHE 38 + HA LEU 42 OK 42 98 55 78 3.6-9.1 4767/3.8=39, 8159/914=29...(8) Violated in 2 structures by 0.04 A. Peak 8165 from cnoeabs.peaks (6.32, 3.45, 57.70 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HA LEU 42 OK 100 100 100 100 3.0-4.7 2.2/8164=75, 8160/914=74...(12) Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (1.68, 4.16, 62.87 ppm; 6.18 A): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HB3 SER 44 OK 83 96 100 87 4.1-7.3 3.0/10982=28...(11) HD3 LYS 48 + HB2 SER 44 OK 78 96 95 86 4.3-8.5 3.0/10982=27, ~10982=23...(11) HD2 LYS 48 + HB3 SER 44 OK 74 85 100 87 4.1-7.4 3.0/10982=28...(11) HD2 LYS 48 + HB2 SER 44 OK 69 85 95 86 4.3-8.3 3.0/10982=27, ~10982=23...(11) Violated in 0 structures by 0.00 A. Peak 8168 from cnoeabs.peaks (2.33, 4.16, 62.87 ppm; 5.61 A): 3 out of 6 assignments used, quality = 0.96: HB3 GLN 47 + HB3 SER 44 OK 75 99 75 100 4.8-8.0 1109/3.0=80, ~1099=64...(17) HB2 GLN 47 + HB3 SER 44 OK 63 63 100 100 5.0-6.7 ~1109=62, ~1109=51...(17) HB2 GLN 47 + HB2 SER 44 OK 53 63 85 100 5.5-7.5 ~1109=62, ~1109=51...(17) HB3 GLN 47 - HB2 SER 44 poor 20 99 20 - 5.5-8.2 HE2 LYS 123 - HB2 SER 44 far 4 78 5 - 6.8-13.4 HE2 LYS 123 - HB3 SER 44 far 0 78 0 - 8.3-15.0 Violated in 1 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (7.30, 2.42, 18.74 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 115 + QE MET 46 OK 99 100 100 99 1.6-4.3 3.7/10696=49...(21) H PHE 67 - QE MET 46 far 0 97 0 - 6.8-11.4 Violated in 10 structures by 0.15 A. Peak 8171 from cnoeabs.peaks (7.16, 2.42, 18.74 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.83: QE TYR 115 + QE MET 46 OK 70 100 70 100 2.9-6.1 2.2/8170=79...(20) QD TYR 117 + QE MET 46 OK 43 95 60 75 1.8-8.0 4.5/10478=30...(15) Violated in 7 structures by 0.20 A. Peak 8172 from cnoeabs.peaks (7.21, 3.22, 34.70 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.91: QD PHE 45 + HG3 MET 46 OK 91 93 100 97 2.5-6.0 4.8/9795=54...(16) Violated in 9 structures by 0.19 A. Peak 8174 from cnoeabs.peaks (4.09, 3.80, 59.57 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 52 + HA GLN 47 OK 100 100 100 100 1.4-3.4 2.3/10674=75, 10457=69...(16) HA VAL 53 - HA GLN 47 far 5 93 5 - 5.2-7.1 HD3 PRO 118 - HA GLN 47 far 0 60 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (4.48, 2.42, 33.10 ppm; 4.01 A): 3 out of 6 assignments used, quality = 1.00: HA SER 44 + HG2 GLN 47 OK 93 99 95 98 1.9-5.5 9794=47, 1099/3.0=47...(16) HA SER 44 + HG3 GLN 47 OK 88 99 90 98 2.2-5.8 1099/3.0=47, 1109/3.0=44...(16) HA ASP 137 + HG3 GLN 133 OK 63 90 80 88 4.4-8.0 10440/3.5=37...(9) HA ASP 137 - HG2 GLN 133 far 0 91 0 - 5.8-8.8 HA ASP 41 - HG3 GLN 47 far 0 89 0 - 7.6-11.7 HA ASP 41 - HG2 GLN 47 far 0 89 0 - 7.7-11.1 Violated in 2 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (4.58, 2.42, 33.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.74: HA ASN 130 + HG2 GLN 133 OK 74 92 85 95 2.5-5.7 10285=76, 7674/4.5=39...(6) HA ASN 130 - HG3 GLN 133 far 14 91 15 - 3.9-6.6 HA PRO 129 - HG3 GLN 133 far 4 72 5 - 5.0-10.5 HA PRO 129 - HG2 GLN 133 far 0 73 0 - 5.5-10.0 Violated in 17 structures by 0.92 A. Peak 8185 from cnoeabs.peaks (0.90, 2.42, 33.10 ppm; 4.64 A): 2 out of 7 assignments used, quality = 0.87: QG2 ILE 136 + HG3 GLN 133 OK 77 77 100 100 4.4-5.2 9610/3.5=69, 9617/4.0=65...(26) QG2 ILE 136 + HG2 GLN 133 OK 43 78 55 100 5.5-6.5 9610/3.5=69, 9617/4.0=65...(24) QG1 VAL 53 - HG2 GLN 47 far 15 100 15 - 5.4-8.7 QG2 VAL 80 - HG3 GLN 133 far 9 95 10 - 5.9-7.5 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 6.3-9.3 QG2 VAL 80 - HG2 GLN 133 far 0 96 0 - 6.4-8.1 QG1 VAL 53 - HG3 GLN 133 far 0 98 0 - 9.4-15.0 Violated in 9 structures by 0.06 A. Peak 8186 from cnoeabs.peaks (4.23, 1.45, 25.35 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 45 + HG2 LYS 48 OK 97 98 100 99 2.5-5.3 10671/1.8=71...(12) HA PHE 43 - HG2 LYS 48 far 0 60 0 - 8.0-10.8 Violated in 2 structures by 0.02 A. Peak 8193 from cnoeabs.peaks (3.90, 2.07, 44.17 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: HA MET 46 + HD2 ARG 49 OK 100 100 100 100 1.8-5.3 8194/1.8=91...(13) HD2 PRO 129 - HD2 ARG 49 far 0 68 0 - 7.1-12.2 HA TYR 112 - HD2 ARG 49 far 0 92 0 - 8.9-14.6 Violated in 7 structures by 0.08 A. Peak 8194 from cnoeabs.peaks (3.91, 3.08, 44.17 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.99: HA MET 46 + HD3 ARG 49 OK 99 99 100 100 2.1-4.2 8193/1.8=86...(14) HD2 PRO 129 - HD3 ARG 49 far 0 90 0 - 7.7-12.5 HA TYR 112 - HD3 ARG 49 far 0 100 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (3.87, 1.39, 26.78 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.61: HA MET 46 + HG2 ARG 49 OK 61 63 100 98 1.9-4.4 8193/3.0=51, 11506=46...(15) HA MET 46 - HG LEU 116 far 0 38 0 - 6.6-9.3 HB2 SER 127 - HG LEU 132 far 0 48 0 - 7.1-9.1 HA MET 68 - HG LEU 116 far 0 34 0 - 8.8-11.2 HA LYS 36 - HG LEU 116 far 0 72 0 - 9.0-13.4 HA MET 46 - HG LEU 132 far 0 51 0 - 9.2-12.4 Violated in 1 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (3.88, 1.34, 30.11 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.90: HA MET 46 + HB3 ARG 49 OK 90 90 100 100 3.3-4.7 8195/3.0=77, 8194/3.7=74...(13) HA TYR 112 - HB3 ARG 49 far 0 65 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 8198 from cnoeabs.peaks (3.93, 4.27, 55.41 ppm; 4.93 A): 2 out of 4 assignments used, quality = 0.89: HA MET 46 + HA ARG 49 OK 67 68 100 98 5.2-6.2 9824/3.0=63...(13) HA LYS 48 + HA ARG 49 OK 65 65 100 100 4.6-4.8 4.8=100 HD3 PRO 129 - HA ARG 49 far 0 90 0 - 9.0-15.8 HD2 PRO 129 - HA ARG 49 far 0 100 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 8200 from cnoeabs.peaks (8.03, 4.27, 55.41 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.93: H THR 51 + HA ARG 49 OK 93 93 100 100 3.9-4.6 6482/3.6=78, 8208/2.9=70...(11) H GLN 133 - HA ARG 49 far 0 90 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 8201 from cnoeabs.peaks (8.01, 1.74, 30.11 ppm; 6.32 A): 2 out of 8 assignments used, quality = 1.00: H THR 51 + HB2 ARG 49 OK 99 99 100 100 4.0-4.6 8220=97, 8221/3.0=97...(14) H GLN 47 + HB2 ARG 49 OK 86 92 95 98 7.0-7.8 3.6/9824=86...(7) H ARG 145 - HB3 ARG 109 poor 12 39 30 - 6.6-17.4 H ARG 140 - HB3 ARG 109 poor 9 34 25 - 6.1-11.2 H ALA 104 - HB3 ARG 109 far 0 37 0 - 8.0-10.6 H ARG 140 - HB2 ARG 49 far 0 96 0 - 8.3-18.1 H ARG 144 - HB3 ARG 109 far 0 22 0 - 8.6-16.8 H VAL 73 - HB3 ARG 109 far 0 36 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 8202 from cnoeabs.peaks (8.02, 1.34, 30.11 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.99: H THR 51 + HB3 ARG 49 OK 99 99 100 100 2.7-3.2 8220/1.8=93, 8221/3.0=88...(14) H GLN 133 - HB3 ARG 49 far 0 78 0 - 7.5-11.0 H ARG 140 - HB3 ARG 49 far 0 63 0 - 8.3-17.7 Violated in 0 structures by 0.00 A. Peak 8203 from cnoeabs.peaks (8.02, 3.26, 50.40 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: H THR 51 + HD2 PRO 52 OK 99 99 100 100 2.9-4.0 8206=98, 8205/1.8=86...(13) H ARG 145 - HD2 PRO 52 far 0 93 0 - 7.9-25.9 H ARG 144 - HD2 PRO 52 far 0 98 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (8.01, 3.54, 50.40 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: * H THR 51 + HD3 PRO 52 OK 100 100 100 100 2.6-4.2 8205=100, 8206/1.8=89...(13) H GLN 47 + HD3 PRO 52 OK 37 76 50 99 4.1-7.7 2.9/10672=48, ~10471=41...(16) H ARG 145 - HD3 PRO 52 far 0 99 0 - 7.1-26.7 H ARG 144 - HD3 PRO 52 far 0 89 0 - 7.9-26.0 H ARG 140 - HD3 PRO 52 far 0 83 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 8210 from cnoeabs.peaks (3.53, 4.36, 69.71 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 52 + HB THR 51 OK 97 97 100 100 4.4-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (3.26, 4.36, 69.71 ppm; 6.12 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 52 + HB THR 51 OK 100 100 100 100 4.4-5.0 4.8=100 HB2 TYR 112 - HB THR 51 far 0 100 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (3.84, 0.96, 19.03 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.98: HA3 GLY 50 + QG2 THR 51 OK 89 89 100 100 4.0-5.0 3.6/6489=84, 2.9/8192=76...(10) HD2 PRO 118 + QG2 THR 51 OK 81 98 100 82 2.8-5.8 2.3/8228=27, 2.3/8228=26...(11) HA THR 110 - QG2 THR 51 far 7 71 10 - 5.6-8.5 HA GLN 133 - QG2 THR 51 lone 3 100 25 10 6.0-8.2 9337/8228=3, 3.0/10985=3...(4) Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (3.53, 0.96, 19.03 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 52 + QG2 THR 51 OK 97 97 100 100 4.1-4.6 8233=95, 1.8/8215=71...(15) HB2 PHE 45 - QG2 THR 51 far 0 97 0 - 6.4-9.5 Violated in 18 structures by 0.32 A. Peak 8215 from cnoeabs.peaks (3.25, 0.96, 19.03 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 52 + QG2 THR 51 OK 100 100 100 100 4.2-4.6 8232=100, 1.8/8214=92...(16) HB2 TYR 112 - QG2 THR 51 far 0 100 0 - 7.1-10.5 Violated in 5 structures by 0.01 A. Peak 8216 from cnoeabs.peaks (3.07, 0.96, 19.03 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 49 + QG2 THR 51 OK 97 97 100 100 2.4-5.7 10661=92, 3.0/8226=85...(17) HA TYR 119 - QG2 THR 51 far 9 92 10 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (2.40, 4.36, 69.71 ppm; 4.26 A): 1 out of 7 assignments used, quality = 0.86: QE MET 46 + HB THR 51 OK 86 96 90 100 3.8-7.3 10487=93, 10700/2.1=81...(11) HG3 GLN 133 - HB THR 51 far 0 92 0 - 6.2-11.7 HG2 GLN 133 - HB THR 51 far 0 90 0 - 6.5-11.6 HG2 MET 46 - HB THR 51 far 0 89 0 - 7.1-8.6 HB3 PRO 118 - HB THR 51 far 0 95 0 - 7.8-13.0 HG3 GLN 47 - HB THR 51 far 0 83 0 - 7.9-9.5 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.2-10.3 Violated in 13 structures by 0.63 A. Peak 8225 from cnoeabs.peaks (1.37, 0.96, 19.03 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.96: HG2 ARG 49 + QG2 THR 51 OK 87 89 100 98 2.4-4.8 1.8/8226=52, 3.0/8216=44...(12) HB3 ARG 49 + QG2 THR 51 OK 69 71 100 97 1.9-2.3 3.0/8226=42...(12) HG LEU 132 - QG2 THR 51 far 0 99 0 - 5.5-7.7 HB2 ARG 109 - QG2 THR 51 far 0 97 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8226 from cnoeabs.peaks (1.63, 0.96, 19.03 ppm; 4.28 A): 1 out of 9 assignments used, quality = 0.95: HG3 ARG 49 + QG2 THR 51 OK 95 96 100 100 2.7-4.6 8221/6489=66...(12) HB2 LYS 114 - QG2 THR 51 poor 16 73 85 26 2.9-6.2 10490/10700=18, 3.9/10647=9 HG3 LYS 48 - QG2 THR 51 far 4 71 5 - 5.7-8.5 HG13 ILE 136 - QG2 THR 51 far 3 65 5 - 5.0-9.7 HG2 ARG 140 - QG2 THR 51 far 3 63 5 - 3.4-11.7 HG2 ARG 144 - QG2 THR 51 far 0 73 0 - 9.4-18.3 HG3 ARG 144 - QG2 THR 51 far 0 97 0 - 9.6-17.8 HG2 ARG 141 - QG2 THR 51 far 0 83 0 - 9.9-17.4 HB2 PRO 57 - QG2 THR 51 far 0 76 0 - 10.0-13.9 Violated in 2 structures by 0.02 A. Peak 8227 from cnoeabs.peaks (1.92, 0.96, 19.03 ppm; 5.04 A): 3 out of 9 assignments used, quality = 0.99: HG2 PRO 52 + QG2 THR 51 OK 92 92 100 100 5.9-6.3 2.3/8214=95, 2.3/8215=88...(10) HB3 PRO 52 + QG2 THR 51 OK 89 93 95 100 6.1-6.8 3.0/8214=87, 3.0/8215=80...(9) HB2 PRO 118 + QG2 THR 51 OK 37 100 40 93 5.4-8.9 11511/8216=55...(11) HB ILE 136 - QG2 THR 51 far 10 97 10 - 5.1-9.2 HB3 LEU 132 - QG2 THR 51 far 5 100 5 - 6.0-9.6 HB2 ARG 140 - QG2 THR 51 far 5 100 5 - 5.2-12.0 HB3 GLN 111 - QG2 THR 51 far 0 71 0 - 7.9-10.2 HB3 GLU 122 - QG2 THR 51 far 0 87 0 - 8.7-11.9 HG13 ILE 83 - QG2 THR 51 far 0 98 0 - 9.7-13.0 Violated in 15 structures by 0.23 A. Peak 8228 from cnoeabs.peaks (2.11, 0.96, 19.03 ppm; 5.31 A): 3 out of 5 assignments used, quality = 0.83: HG2 PRO 118 + QG2 THR 51 OK 54 71 90 85 3.4-7.4 2.3/8213=40...(13) HG3 PRO 118 + QG2 THR 51 OK 52 71 85 87 3.4-7.3 10983/8216=44...(9) HB VAL 53 + QG2 THR 51 OK 21 93 30 74 6.5-8.4 10689/10700=55, ~8209=20...(5) HG2 GLN 111 - QG2 THR 51 far 0 89 0 - 8.4-11.6 HB3 GLU 142 - QG2 THR 51 far 0 92 0 - 9.7-18.8 Violated in 5 structures by 0.10 A. Peak 8229 from cnoeabs.peaks (2.40, 0.96, 19.03 ppm; 4.48 A): 3 out of 7 assignments used, quality = 1.00: QE MET 46 + QG2 THR 51 OK 95 96 100 100 1.7-5.6 10695/2.1=88, 10700=72...(21) HG2 MET 46 + QG2 THR 51 OK 88 89 100 99 4.5-5.7 3.3/10700=58, ~10695=45...(14) HB3 PRO 118 + QG2 THR 51 OK 24 95 35 73 5.0-9.0 3.0/8213=27, 2.3/8228=23...(8) HG2 GLN 47 - QG2 THR 51 far 4 83 5 - 5.8-7.7 HG3 GLN 47 - QG2 THR 51 far 4 83 5 - 5.9-7.0 HG3 GLN 133 - QG2 THR 51 lone 1 92 25 6 5.3-9.3 2.9/10985=2, 2.9/10985=1 HG2 GLN 133 - QG2 THR 51 lone 1 90 25 6 5.2-9.1 2.9/10985=2, 2.9/10985=1 Violated in 2 structures by 0.02 A. Peak 8230 from cnoeabs.peaks (3.23, 4.26, 44.44 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.81: HD2 PRO 52 + HA2 GLY 50 OK 81 81 100 100 3.7-5.2 1.8/9831=86, 8206/3.6=65...(15) HD2 ARG 140 - HA2 GLY 50 far 5 96 5 - 6.6-16.1 HD3 ARG 140 - HA2 GLY 50 far 4 85 5 - 5.2-16.5 HG3 MET 46 - HA2 GLY 50 far 0 83 0 - 7.2-10.8 HB3 TYR 117 - HA2 GLY 50 far 0 89 0 - 8.2-12.8 Violated in 1 structures by 0.00 A. Peak 8231 from cnoeabs.peaks (3.81, 3.26, 50.40 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 47 + HD2 PRO 52 OK 95 96 100 100 2.1-4.4 10674/3.0=65, 10673=64...(16) HA3 GLY 50 + HD2 PRO 52 OK 95 96 100 99 2.9-4.8 3.6/8206=61, 2.9/8189=56...(10) HD2 PRO 118 - HD2 PRO 52 far 0 83 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (0.96, 3.26, 50.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD2 PRO 52 OK 100 100 100 100 4.2-4.6 8215=91, 8214/1.8=89...(16) Violated in 15 structures by 0.08 A. Peak 8233 from cnoeabs.peaks (0.96, 3.54, 50.40 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.1-4.6 8214=95, 8215/1.8=73...(15) HG12 ILE 136 - HD3 PRO 52 far 0 68 0 - 9.9-16.9 Violated in 18 structures by 0.28 A. Peak 8234 from cnoeabs.peaks (4.37, 3.26, 50.40 ppm; 6.73 A): 1 out of 1 assignment used, quality = 1.00: HB THR 51 + HD2 PRO 52 OK 100 100 100 100 4.4-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (4.34, 3.54, 50.40 ppm; 6.14 A): 1 out of 1 assignment used, quality = 0.83: HB THR 51 + HD3 PRO 52 OK 83 83 100 100 4.4-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 8236 from cnoeabs.peaks (7.30, 1.05, 21.00 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 115 + QG2 VAL 53 OK 99 100 100 100 1.8-3.6 2.2/9808=63, 9834/2.1=53...(28) H PHE 67 - QG2 VAL 53 far 0 97 0 - 7.5-10.6 Violated in 1 structures by 0.00 A. Peak 8237 from cnoeabs.peaks (7.16, 0.91, 22.18 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.99: QE TYR 115 + QG1 VAL 53 OK 99 100 100 99 1.8-4.2 9835=85, 9808/2.1=53...(20) QE TYR 115 - QG1 VAL 63 far 3 64 5 - 4.7-9.5 QD TYR 117 - QG1 VAL 53 far 0 89 0 - 6.1-9.3 H LYS 36 - QG1 VAL 63 far 0 37 0 - 6.9-12.3 QD PHE 106 - QG1 VAL 53 far 0 71 0 - 9.4-15.4 Violated in 2 structures by 0.06 A. Peak 8239 from cnoeabs.peaks (7.83, 0.91, 22.18 ppm; 4.02 A): 3 out of 12 assignments used, quality = 0.84: H ARG 55 + QG1 VAL 53 OK 61 95 75 86 2.8-6.8 10618=75, 4.0/8249=11...(9) H LEU 26 + QG1 VAL 63 OK 36 65 65 85 3.2-7.6 8367/2.1=36...(16) H TYR 27 + QG1 VAL 63 OK 35 63 75 75 3.7-6.9 8367/2.1=33, 10867=12...(22) H TRP 17 - QG1 VAL 63 poor 18 59 30 - 2.2-11.0 H SER 44 - QG1 VAL 53 far 10 97 10 - 5.1-8.1 H ARG 55 - QG1 VAL 63 far 0 57 0 - 6.9-11.4 H TYR 119 - QG1 VAL 53 far 0 63 0 - 7.7-10.9 H GLY 94 - QG1 VAL 63 far 0 54 0 - 7.7-12.6 H THR 110 - QG1 VAL 53 far 0 100 0 - 7.7-11.2 H LEU 26 - QG1 VAL 53 far 0 100 0 - 8.5-13.3 H TYR 27 - QG1 VAL 53 far 0 99 0 - 8.7-14.1 H TRP 17 - QG1 VAL 53 far 0 97 0 - 9.9-20.7 Violated in 6 structures by 0.11 A. Peak 8240 from cnoeabs.peaks (3.19, 1.05, 21.00 ppm; 5.81 A): 1 out of 5 assignments used, quality = 0.65: HG3 MET 46 + QG2 VAL 53 OK 65 65 100 100 1.8-4.3 1.8/10707=99...(30) HD3 ARG 55 - QG2 VAL 53 poor 10 100 50 20 5.2-10.0 3.9/10452=9, 5.3/3860=7...(4) HB3 TYR 117 - QG2 VAL 53 poor 8 57 40 36 5.7-9.8 1087/10699=11...(8) HD2 ARG 55 - QG2 VAL 53 poor 8 99 40 20 5.4-9.9 3.9/10452=9, 5.3/3860=7...(4) HD3 ARG 140 - QG2 VAL 53 far 0 63 0 - 8.4-14.8 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (2.69, 1.05, 21.00 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + QG2 VAL 53 OK 99 99 100 100 3.1-4.7 2.5/8236=81, 4.5/9808=51...(24) HB2 PHE 43 + QG2 VAL 53 OK 96 97 100 98 2.1-5.0 2.7/10633=76...(19) HB3 MET 46 + QG2 VAL 53 OK 73 73 100 99 1.9-4.9 3.0/10707=57...(25) HB3 GLU 120 - QG2 VAL 53 far 0 60 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (2.74, 4.08, 62.40 ppm; 6.80 A): 7 out of 8 assignments used, quality = 1.00: HB3 PHE 43 + HA VAL 53 OK 100 100 100 100 5.0-7.4 ~10633=81, ~10631=81...(17) HB2 ASN 54 + HA VAL 53 OK 93 100 100 93 3.8-5.8 ~10933=82, 10932/3.2=24...(8) HB3 MET 46 + HA VAL 53 OK 57 71 80 100 4.9-8.5 ~10707=70, ~10709=63...(29) HB3 PHE 43 + HA PRO 52 OK 36 53 100 68 5.3-8.0 8244/3.6=35...(8) HB2 ASN 54 + HA PRO 52 OK 30 52 65 90 6.4-9.3 ~10436=76, 10447/2.3=29...(9) HB3 MET 46 + HA PRO 52 OK 29 31 100 95 1.3-6.6 ~10715=76, 4.2/10694=40...(11) HE2 LYS 114 + HA VAL 53 OK 29 95 50 61 5.0-11.1 8140/9807=43...(3) HE2 LYS 114 - HA PRO 52 poor 16 46 35 - 6.0-11.0 Violated in 0 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (2.40, 1.05, 21.00 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.98: HG2 MET 46 + QG2 VAL 53 OK 86 89 100 97 1.6-3.9 3.3/10699=38, 10707=32...(32) QE MET 46 + QG2 VAL 53 OK 86 96 90 100 1.6-5.1 10699=66, 10489/2.1=55...(33) HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 5.1-8.1 HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 5.2-7.6 HG3 GLN 25 - QG2 VAL 53 far 0 100 0 - 7.5-15.3 HG2 GLN 25 - QG2 VAL 53 far 0 87 0 - 8.3-15.6 HB3 PRO 118 - QG2 VAL 53 far 0 95 0 - 9.3-13.0 HG3 MET 59 - QG2 VAL 53 far 0 87 0 - 9.9-14.9 Violated in 2 structures by 0.03 A. Peak 8247 from cnoeabs.peaks (7.84, 1.77, 32.59 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: H ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.7 4.0=100 H TRP 17 - HB3 ARG 55 far 0 100 0 - 7.1-19.1 H LEU 26 - HB3 ARG 55 far 0 96 0 - 8.7-15.5 H TYR 27 - HB3 ARG 55 far 0 85 0 - 9.6-13.6 H THR 110 - HB3 ARG 55 far 0 90 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (0.89, 1.77, 32.59 ppm; 4.84 A): 2 out of 7 assignments used, quality = 0.51: QG2 ILE 56 + HB3 ARG 55 OK 37 78 65 73 4.8-6.8 4.0/1414=68, 4.2/1500=6...(6) QG1 VAL 53 + HB3 ARG 55 OK 21 87 40 61 5.4-8.1 10618/4.0=44...(8) QG1 VAL 63 - HB3 ARG 55 far 8 85 10 - 5.9-9.4 QD1 LEU 64 - HB3 ARG 55 far 0 63 0 - 8.0-11.8 QD2 LEU 29 - HB3 ARG 55 far 0 65 0 - 9.4-14.8 QG2 ILE 101 - HB3 ARG 55 far 0 100 0 - 9.5-14.9 QD1 ILE 101 - HB3 ARG 55 far 0 100 0 - 10.0-15.3 Violated in 16 structures by 0.65 A. Peak 8250 from cnoeabs.peaks (3.34, 1.95, 36.97 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + HB ILE 56 OK 100 100 100 100 3.5-4.3 4.8=97, 8251/2.1=49...(45) HD3 PRO 57 + HB ILE 56 OK 100 100 100 100 4.6-5.1 4.8=97, 8251/2.1=49...(44) HB3 PHE 38 - HB ILE 56 far 0 81 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (3.34, 0.86, 17.79 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 57 + QG2 ILE 56 OK 99 100 100 99 1.3-2.5 4.2=51, 2.3/10621=41...(35) HD3 PRO 57 + QG2 ILE 56 OK 98 100 100 99 2.6-3.8 4.2=51, 2.3/10621=41...(33) HD2 PRO 57 - QG2 ILE 101 far 0 49 0 - 7.5-12.0 HD3 PRO 57 - QG2 ILE 101 far 0 48 0 - 7.8-12.4 HB3 PHE 38 - QG2 ILE 56 far 0 83 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 8252 from cnoeabs.peaks (3.36, 1.20, 26.58 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: HD2 PRO 57 + HG13 ILE 56 OK 92 92 100 100 2.3-4.9 ~10621=62, ~11009=59...(44) HD2 PRO 57 + HG12 ILE 56 OK 92 92 100 100 3.8-4.9 ~10621=62, ~11009=59...(45) HD3 PRO 57 + HG13 ILE 56 OK 87 87 100 100 3.2-5.8 ~10621=62, ~11009=59...(43) HD3 PRO 57 + HG12 ILE 56 OK 87 87 100 100 4.8-6.0 ~10621=62, ~11009=59...(43) Violated in 0 structures by 0.00 A. Peak 8253 from cnoeabs.peaks (3.35, 0.60, 11.24 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD1 ILE 56 OK 98 98 100 100 1.6-3.7 3.8/1479=56, 4.2/1481=51...(43) HD3 PRO 57 + QD1 ILE 56 OK 96 96 100 100 2.5-4.9 3.8/1479=56, 4.2/1481=51...(38) HB3 PHE 38 - QD1 ILE 56 far 9 63 15 - 5.2-9.6 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (2.16, 0.60, 11.24 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.84: HB3 PRO 57 + QD1 ILE 56 OK 64 85 75 100 4.8-6.9 2.3/8268=44, 2.3/8267=42...(32) HB2 GLN 25 + QD1 ILE 56 OK 56 100 60 94 1.9-9.3 4.4/11199=46...(16) HG LEU 29 - QD1 ILE 56 poor 11 99 25 46 5.2-9.8 9769/10871=16...(8) Violated in 9 structures by 0.37 A. Peak 8255 from cnoeabs.peaks (1.19, 3.34, 49.96 ppm; 6.80 A): 8 out of 10 assignments used, quality = 1.00: QD1 LEU 26 + HD2 PRO 57 OK 94 98 100 95 4.2-8.2 2.1/10566=51, ~10566=32...(14) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 3.2-5.8 ~10621=62, ~11009=59...(43) HG13 ILE 56 + HD2 PRO 57 OK 92 92 100 100 2.3-4.9 ~10621=62, ~11009=59...(44) HG12 ILE 56 + HD3 PRO 57 OK 92 92 100 100 4.8-6.0 ~10621=62, ~11009=59...(44) HG12 ILE 56 + HD2 PRO 57 OK 91 91 100 100 3.8-4.9 ~10621=62, ~11009=59...(44) QD1 LEU 69 + HD2 PRO 57 OK 69 82 95 89 4.5-8.4 2.1/8464=47, ~8464=43...(15) QD1 LEU 69 + HD3 PRO 57 OK 65 83 80 98 5.2-8.8 ~8464=82, 2.1/8464=49...(15) QD1 LEU 26 + HD3 PRO 57 OK 47 99 50 94 5.7-9.5 ~10566=51, 2.1/10566=37...(13) HB3 LEU 108 - HD2 PRO 57 poor 16 100 55 29 6.6-10.6 2049/8464=17, 8262/3.0=3...(5) HB3 LEU 108 - HD3 PRO 57 poor 8 100 25 32 7.5-11.2 2049/8464=18...(6) Violated in 0 structures by 0.00 A. Peak 8256 from cnoeabs.peaks (0.85, 3.34, 49.96 ppm; 3.63 A): 3 out of 12 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 95 96 100 100 2.6-3.8 4.2=67, 10621/2.3=43...(33) QG2 ILE 56 + HD2 PRO 57 OK 94 95 100 100 1.3-2.5 4.2=67, 10621/2.3=43...(34) QD1 LEU 64 + HD2 PRO 57 OK 69 99 70 100 2.8-7.1 10626/2.3=43, ~8267=38...(43) QD1 LEU 64 - HD3 PRO 57 far 10 99 10 - 4.2-7.0 QD1 LEU 97 - HD2 PRO 57 far 0 64 0 - 6.1-11.5 QD1 LEU 97 - HD3 PRO 57 far 0 65 0 - 6.6-12.6 QD2 LEU 97 - HD2 PRO 57 far 0 98 0 - 7.0-11.8 QG2 ILE 101 - HD2 PRO 57 far 0 59 0 - 7.5-12.0 QG2 ILE 101 - HD3 PRO 57 far 0 60 0 - 7.8-12.4 QD2 LEU 97 - HD3 PRO 57 far 0 99 0 - 7.8-12.7 HB3 LEU 42 - HD2 PRO 57 far 0 91 0 - 8.7-14.3 HB3 LEU 42 - HD3 PRO 57 far 0 92 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.60, 3.34, 49.96 ppm; 4.39 A): 4 out of 8 assignments used, quality = 1.00: QD1 ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.5-4.9 1479/3.8=58, 1481/4.2=52...(39) QD1 ILE 56 + HD2 PRO 57 OK 100 100 100 100 1.6-3.7 1479/3.8=58, 1481/4.2=52...(44) QD1 LEU 66 + HD3 PRO 57 OK 72 73 100 98 2.1-5.4 10423/2.3=63...(21) QD1 LEU 66 + HD2 PRO 57 OK 71 72 100 98 2.3-4.9 10423/2.3=63...(22) QG2 ILE 58 - HD2 PRO 57 far 0 77 0 - 6.3-7.5 QG2 ILE 58 - HD3 PRO 57 far 0 78 0 - 7.3-8.0 QD2 LEU 79 - HD3 PRO 57 far 0 85 0 - 9.5-11.5 QD2 LEU 79 - HD2 PRO 57 far 0 84 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (2.83, 0.60, 11.24 ppm; 6.38 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASN 54 - QD1 ILE 56 far 15 100 15 - 7.6-9.6 HE3 LYS 114 - QD1 ILE 56 poor 14 99 25 55 5.6-12.3 10209/4729=39, 8139/9357=25 HB2 ASP 40 - QD1 ILE 56 far 10 100 10 - 4.9-12.1 HB3 ASP 41 - QD1 ILE 56 far 0 63 0 - 7.9-13.5 Violated in 15 structures by 0.68 A. Peak 8260 from cnoeabs.peaks (6.72, 0.60, 11.24 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.73: HZ PHE 43 + QD1 ILE 56 OK 73 100 100 73 1.8-4.4 10883/10595=46...(8) QE TYR 27 - QD1 ILE 56 poor 18 73 25 - 3.4-10.1 QE TYR 70 - QD1 ILE 56 far 10 96 10 - 3.8-11.0 Violated in 3 structures by 0.04 A. Peak 8261 from cnoeabs.peaks (6.96, 0.60, 11.24 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.20: QD PHE 38 + QD1 ILE 56 OK 20 100 45 45 4.1-9.8 10555/10595=26...(6) ! QD PHE 23 - QD1 ILE 56 poor 16 78 20 - 3.8-11.8 Violated in 20 structures by 2.13 A. Peak 8262 from cnoeabs.peaks (1.19, 1.65, 31.87 ppm; 5.83 A): 4 out of 10 assignments used, quality = 0.85: HB2 LEU 72 + HB VAL 71 OK 54 54 100 100 3.9-5.7 ~10171=73, ~2097=72...(38) QD1 LEU 69 + HB VAL 71 OK 37 54 90 77 5.4-8.1 9876/4.6=36, 4.7/6685=24...(13) HG13 ILE 56 + HB2 PRO 57 OK 32 92 35 100 6.4-8.3 3.2/8263=52, ~10621=50...(38) QD1 LEU 69 + HB2 PRO 57 OK 23 85 30 89 4.9-10.0 ~8464=54, 11376/10424=50...(9) QD1 LEU 26 - HB VAL 71 poor 17 70 55 44 4.6-8.9 8441/6672=21...(8) HB3 LEU 108 - HB2 PRO 57 poor 6 100 25 25 4.4-10.8 10916/10424=15...(4) QD1 LEU 26 - HB2 PRO 57 far 5 99 5 - 6.5-11.3 HG2 LYS 76 - HB VAL 71 far 0 51 0 - 7.4-8.6 HG12 ILE 56 - HB2 PRO 57 far 0 90 0 - 7.7-8.4 HB3 LEU 108 - HB VAL 71 far 0 72 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (0.88, 1.65, 31.87 ppm; 4.48 A): 2 out of 11 assignments used, quality = 0.97: QG2 ILE 56 + HB2 PRO 57 OK 90 90 100 100 4.0-4.6 10621/2.3=57...(33) QD1 LEU 64 + HB2 PRO 57 OK 70 78 90 100 3.9-6.2 2.1/10424=82, ~8267=57...(42) QD1 LEU 97 - HB2 PRO 57 far 15 100 15 - 4.9-10.5 QG1 VAL 63 - HB2 PRO 57 far 7 71 10 - 4.5-8.5 QD1 ILE 101 - HB2 PRO 57 lone 4 100 55 7 4.0-9.6 8264/1.8=1 QG1 VAL 53 - HB2 PRO 57 far 4 73 5 - 5.6-10.0 QG2 ILE 101 - HB2 PRO 57 lone 2 100 25 9 4.6-10.4 10621/1516=2, ~10499=1, ~8264=1 QD1 LEU 64 - HB VAL 71 far 0 49 0 - 7.5-9.8 QD1 LEU 97 - HB VAL 71 far 0 72 0 - 8.2-12.2 QG2 ILE 56 - HB VAL 71 far 0 59 0 - 9.5-13.1 QG2 ILE 136 - HB2 PRO 57 far 0 100 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (0.90, 2.18, 31.87 ppm; 6.34 A): 6 out of 13 assignments used, quality = 1.00: QG1 VAL 53 + HB2 MET 46 OK 86 86 100 100 2.4-7.2 10493/4.2=89, ~10707=76...(25) HB2 LEU 64 + HB3 PRO 57 OK 81 81 100 100 3.0-6.0 ~10424=84, ~10593=84...(44) QG1 VAL 53 + HB3 PRO 57 OK 73 99 80 92 4.6-9.0 8237/10589=73...(5) QG2 VAL 63 + HB3 PRO 57 OK 48 60 95 84 3.7-8.6 ~10936=35, 8292/10419=19...(11) HB3 LEU 42 + HB2 MET 46 OK 45 48 95 99 4.4-7.9 ~10620=58, ~10708=56...(13) QG1 VAL 63 + HB3 PRO 57 OK 27 98 30 93 5.1-8.7 10936/3.0=45, ~8362=31...(9) QD1 ILE 101 - HB3 PRO 57 lone 10 96 70 15 5.1-9.5 9181/1053=6, 9181/1053=3...(5) QG2 ILE 136 - HB2 MET 46 far 8 78 10 - 6.4-12.0 QG2 ILE 101 - HB3 PRO 57 lone 5 92 45 12 4.5-10.7 9186/1053=3, 9186/1053=2...(6) QD1 LEU 97 - HB3 PRO 57 lone 3 89 30 13 3.9-11.9 1842/8265=5, 9128/1053=4 QG2 ILE 91 - HB3 PRO 57 far 0 60 0 - 8.0-12.7 QD2 LEU 29 - HB3 PRO 57 far 0 89 0 - 8.9-14.0 QG2 ILE 136 - HB3 PRO 57 far 0 92 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (0.60, 2.18, 31.87 ppm; 5.30 A): 4 out of 10 assignments used, quality = 0.99: QD1 ILE 56 + HB3 PRO 57 OK 89 99 90 100 4.8-6.9 8268/2.3=50, 8267/2.3=45...(34) QD2 LEU 64 + HB3 PRO 57 OK 68 68 100 100 2.3-4.6 ~10628=72, 11012/2.3=55...(41) QD1 LEU 66 + HB3 PRO 57 OK 43 60 75 96 3.4-7.4 10423/2.3=75, ~8402=30...(12) QG2 ILE 58 + HB3 PRO 57 OK 29 65 45 98 5.0-7.2 3.1/10419=32, ~1554=27...(22) QD1 LEU 66 - HB2 MET 46 far 5 48 10 - 6.4-9.1 QD2 LEU 79 - HB2 MET 46 far 0 79 0 - 6.9-10.0 QD1 ILE 56 - HB2 MET 46 far 0 86 0 - 7.8-11.2 QD1 LEU 132 - HB2 MET 46 far 0 72 0 - 8.4-11.5 QD2 LEU 64 - HB2 MET 46 far 0 55 0 - 8.9-11.1 QD2 LEU 79 - HB3 PRO 57 far 0 93 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (1.05, 2.18, 31.87 ppm; 6.80 A): 5 out of 10 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 86 86 100 100 2.4-5.2 10707/3.0=98...(22) HB2 LEU 116 + HB2 MET 46 OK 79 84 95 99 4.5-8.7 ~10497=33, ~10232=32...(22) HG3 LYS 114 + HB2 MET 46 OK 62 87 100 71 4.9-8.2 10203/10704=33...(8) QG2 THR 110 + HB3 PRO 57 OK 51 92 100 56 5.0-7.8 9278/10704=25...(3) QG2 VAL 53 + HB3 PRO 57 OK 44 99 50 89 6.2-10.2 9808/10589=66, ~11612=32...(5) QG2 THR 110 - HB2 MET 46 poor 19 78 25 - 7.2-10.2 QD2 LEU 26 - HB3 PRO 57 poor 18 60 30 - 6.0-10.5 HG3 LYS 114 - HB3 PRO 57 far 15 99 15 - 5.9-11.5 QD2 LEU 26 - HB2 MET 46 far 0 48 0 - 9.1-12.9 HB2 LEU 116 - HB3 PRO 57 far 0 97 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 8267 from cnoeabs.peaks (0.64, 1.78, 27.60 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 64 + HG2 PRO 57 OK 99 99 100 100 1.6-3.2 11012/1.8=71, 9879=66...(35) QD2 LEU 39 - HG2 PRO 57 far 0 60 0 - 5.7-10.8 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 8268 from cnoeabs.peaks (0.61, 1.52, 27.60 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.99: QD1 ILE 56 + HG3 PRO 57 OK 94 95 100 100 3.0-5.2 8267/1.8=36, ~10621=33...(32) QD2 LEU 64 + HG3 PRO 57 OK 81 81 100 100 1.5-3.6 2.1/10628=80, 11012=71...(37) QD1 LEU 126 - HD2 LYS 76 poor 13 44 30 - 4.7-8.8 QG1 VAL 71 - HD2 LYS 76 far 0 42 0 - 6.1-8.2 QD2 LEU 79 - HD2 LYS 76 far 0 74 0 - 7.1-11.3 QD1 LEU 132 - HD2 LYS 76 far 0 52 0 - 7.5-12.2 QD2 LEU 79 - HG3 PRO 57 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 8270 from cnoeabs.peaks (0.89, 4.43, 58.05 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.95: QG1 VAL 63 + HA ILE 58 OK 83 83 100 100 3.5-4.8 9877=74, 8272/1562=73...(22) QG2 ILE 56 + HA ILE 58 OK 70 81 100 86 2.8-4.6 10135/4.1=42...(16) QD1 ILE 101 - HA ILE 58 poor 20 100 20 - 5.3-9.2 QG2 ILE 101 - HA ILE 58 far 10 100 10 - 5.3-9.1 QD1 LEU 97 - HA ILE 58 far 10 99 10 - 4.7-10.7 QD1 LEU 64 - HA ILE 58 far 3 65 5 - 4.6-7.6 QD2 LEU 29 - HA ILE 58 far 0 63 0 - 7.6-11.8 QG1 VAL 53 - HA ILE 58 far 0 85 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (0.88, 1.70, 39.04 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.90: QG2 ILE 56 + HB ILE 58 OK 74 90 85 96 3.7-6.8 10135/3.2=76...(8) QG1 VAL 63 + HB ILE 58 OK 60 71 85 100 5.6-7.1 8272/2.1=92, 3.2/8282=67...(33) QD1 ILE 101 - HB ILE 58 lone 7 100 45 16 5.1-9.8 8297/4.4=10, 10543/10582=6 QD1 LEU 97 - HB ILE 58 far 5 100 5 - 4.6-11.6 QG2 ILE 101 - HB ILE 58 lone 3 100 25 10 5.3-9.1 8297/4.4=8, 8341/10582=1 QD1 LEU 64 - HB ILE 58 far 0 78 0 - 6.6-9.5 QG1 VAL 53 - HB ILE 58 far 0 73 0 - 8.7-13.3 Violated in 14 structures by 0.34 A. Peak 8272 from cnoeabs.peaks (0.89, 0.58, 16.80 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.89: QG1 VAL 63 + QG2 ILE 58 OK 89 93 95 100 3.7-5.0 3.2/8281=46...(39) QG2 ILE 56 - QG2 ILE 58 poor 16 65 25 - 3.8-5.9 QD1 ILE 101 - QG2 ILE 58 far 15 99 15 - 4.1-7.9 QG2 ILE 101 - QG2 ILE 58 far 15 97 15 - 4.1-7.8 QD1 LEU 97 - QG2 ILE 58 far 5 96 5 - 3.7-9.1 HB2 LEU 64 - QG2 ILE 58 far 0 68 0 - 5.0-7.3 QD2 LEU 29 - QG2 ILE 58 far 0 78 0 - 7.4-11.1 QG1 VAL 53 - QG2 ILE 58 far 0 95 0 - 8.8-12.1 Violated in 20 structures by 0.76 A. Peak 8273 from cnoeabs.peaks (1.93, 0.58, 16.80 ppm; 3.87 A): 3 out of 9 assignments used, quality = 0.98: HB2 GLN 62 + QG2 ILE 58 OK 87 99 95 92 3.9-5.4 4.0/8294=51...(13) HB2 LYS 61 + QG2 ILE 58 OK 76 76 100 100 3.7-5.1 3.0/8279=71, 3.8/8295=55...(24) HB2 MET 59 + QG2 ILE 58 OK 52 92 60 94 4.2-5.8 3.0/8293=58, 3.9/1568=53...(10) HB3 PRO 98 - QG2 ILE 58 far 9 89 10 - 4.5-8.2 HG2 PRO 12 - QG2 ILE 58 lone 5 99 35 14 2.9-9.9 11136/10416=4...(5) HB ILE 56 - QG2 ILE 58 far 4 81 5 - 5.1-7.7 HG3 PRO 12 - QG2 ILE 58 lone 2 97 25 10 2.5-11.2 11136/10416=5, 8323/8318=2 HB3 MET 11 - QG2 ILE 58 far 0 63 0 - 5.7-11.2 HB3 LEU 69 - QG2 ILE 58 far 0 60 0 - 9.7-13.0 Violated in 9 structures by 0.07 A. Peak 8275 from cnoeabs.peaks (2.07, 0.58, 16.80 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 61 + QG2 ILE 58 OK 99 99 100 100 3.6-5.1 3.0/8279=79, 3.8/8295=63...(25) HB3 GLN 62 + QG2 ILE 58 OK 89 100 100 89 4.0-5.3 4.0/8294=59, 1.8/8273=33...(12) HG2 PRO 98 - QG2 ILE 58 poor 16 81 20 - 5.2-7.6 HG3 PRO 98 - QG2 ILE 58 poor 13 98 25 53 4.8-7.2 8327/10416=25...(5) HB3 GLN 25 - QG2 ILE 58 far 3 60 5 - 5.5-13.4 HB2 LEU 26 - QG2 ILE 58 far 0 99 0 - 7.6-13.2 Violated in 3 structures by 0.01 A. Peak 8279 from cnoeabs.peaks (3.62, 0.58, 16.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 61 + QG2 ILE 58 OK 98 100 100 98 1.8-3.4 8330=61, 3.0/8295=48...(18) HD3 PRO 12 - QG2 ILE 58 far 7 71 10 - 4.1-12.0 Violated in 1 structures by 0.01 A. Peak 8280 from cnoeabs.peaks (3.76, 0.58, 16.80 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.97: HA2 GLY 15 + QG2 ILE 58 OK 86 97 100 89 2.6-5.0 8285/3.1=28, 8025/3.2=21...(17) HA3 GLY 15 + QG2 ILE 58 OK 82 97 95 88 2.3-5.9 8285/3.1=21, ~8285=20...(16) QA GLY 2 - QG2 ILE 58 far 0 95 0 - 8.6-26.4 Violated in 2 structures by 0.02 A. Peak 8281 from cnoeabs.peaks (4.01, 0.58, 16.80 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.92: HA VAL 63 + QG2 ILE 58 OK 92 92 100 100 2.4-3.8 3.2/8272=59...(36) HB THR 107 - QG2 ILE 58 far 0 99 0 - 6.1-9.7 HB3 SER 100 - QG2 ILE 58 far 0 100 0 - 7.1-13.1 HB2 SER 103 - QG2 ILE 58 far 0 100 0 - 7.5-14.6 Violated in 1 structures by 0.00 A. Peak 8282 from cnoeabs.peaks (4.03, 1.70, 39.04 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.99: HA VAL 63 + HB ILE 58 OK 99 99 100 100 4.3-5.0 8284/3.2=89...(32) HB THR 107 - HB ILE 58 far 5 90 5 - 5.0-11.3 HA GLN 25 - HB ILE 58 far 0 97 0 - 7.9-15.0 HB2 SER 103 - HB ILE 58 far 0 81 0 - 8.1-17.3 HA LYS 24 - HB ILE 58 far 0 65 0 - 9.3-18.5 HB3 SER 100 - HB ILE 58 far 0 81 0 - 9.9-16.0 Violated in 2 structures by 0.00 A. Peak 8284 from cnoeabs.peaks (4.03, 0.56, 11.03 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.99: HA VAL 63 + QD1 ILE 58 OK 99 100 100 99 1.7-2.9 8348=45, 8281/3.1=41...(24) HA GLN 25 - QD1 ILE 58 far 0 92 0 - 5.4-10.1 HB THR 107 - QD1 ILE 58 far 0 97 0 - 6.7-10.6 HB2 SER 103 - QD1 ILE 58 far 0 90 0 - 9.6-16.0 HB3 SER 100 - QD1 ILE 58 far 0 90 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 8285 from cnoeabs.peaks (3.74, 0.56, 11.03 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.99: HA2 GLY 15 + QD1 ILE 58 OK 94 97 100 97 1.9-5.2 8280/3.1=34, 8026=30...(17) HA3 GLY 15 + QD1 ILE 58 OK 83 96 90 97 2.4-6.0 8280/3.1=32, 1.8/8026=28...(16) HA LEU 108 - QD1 ILE 58 far 0 87 0 - 6.5-11.1 HA THR 107 - QD1 ILE 58 far 0 63 0 - 7.6-11.9 QA GLY 2 - QD1 ILE 58 far 0 98 0 - 9.8-28.1 Violated in 2 structures by 0.04 A. Peak 8286 from cnoeabs.peaks (3.61, 0.56, 11.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 61 + QD1 ILE 58 OK 95 95 100 100 4.1-5.7 3.5/10578=89, ~8295=84...(17) HD2 PRO 12 - QD1 ILE 58 poor 19 63 30 - 3.3-12.3 Violated in 0 structures by 0.00 A. Peak 8287 from cnoeabs.peaks (2.94, 0.56, 11.03 ppm; 4.52 A): 0 out of 7 assignments used, quality = 0.00: HB2 HIS 14 - QD1 ILE 58 poor 6 96 25 27 4.3-9.3 4.2/10579=18, ~8293=5...(4) HE3 LYS 61 - QD1 ILE 58 far 0 100 0 - 6.3-9.4 HE2 LYS 61 - QD1 ILE 58 far 0 100 0 - 6.6-9.6 HD2 ARG 35 - QD1 ILE 58 far 0 71 0 - 8.3-16.5 HB2 TYR 115 - QD1 ILE 58 far 0 93 0 - 8.8-11.6 HE3 LYS 93 - QD1 ILE 58 far 0 100 0 - 9.0-17.8 HB3 PHE 67 - QD1 ILE 58 far 0 92 0 - 9.5-12.4 Violated in 19 structures by 1.45 A. Peak 8289 from cnoeabs.peaks (2.80, 0.56, 11.03 ppm; 5.19 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 111 - QD1 ILE 58 far 4 76 5 - 4.4-9.6 HB3 ASN 54 - QD1 ILE 58 far 0 63 0 - 6.9-10.1 HE3 LYS 114 - QD1 ILE 58 far 0 89 0 - 9.4-15.1 Violated in 19 structures by 2.10 A. Peak 8290 from cnoeabs.peaks (2.10, 0.56, 11.03 ppm; 4.56 A): 2 out of 6 assignments used, quality = 0.70: HB3 GLN 25 + QD1 ILE 58 OK 52 100 60 86 4.7-12.0 9829/8351=70...(6) HB3 GLN 62 + QD1 ILE 58 OK 38 57 80 83 4.3-6.8 4.0/10578=43...(9) HB3 LYS 61 - QD1 ILE 58 poor 14 71 20 - 5.6-7.4 HB2 LEU 26 - QD1 ILE 58 far 7 68 10 - 5.6-11.3 HB VAL 53 - QD1 ILE 58 far 0 100 0 - 7.6-12.0 HB3 LYS 36 - QD1 ILE 58 far 0 99 0 - 8.8-15.8 Violated in 17 structures by 0.48 A. Peak 8292 from cnoeabs.peaks (0.91, 0.56, 11.03 ppm; 2.80 A): 2 out of 10 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 97 100 100 97 2.1-3.8 8350=44, 2.1/8351=41...(23) QG2 VAL 63 + QD1 ILE 58 OK 84 87 100 97 1.9-3.6 8351=44, 3.2/8284=34...(28) HB2 LEU 64 - QD1 ILE 58 far 5 97 5 - 3.6-7.3 QD1 LEU 97 - QD1 ILE 58 far 0 63 0 - 5.5-10.4 QG2 ILE 101 - QD1 ILE 58 far 0 68 0 - 5.9-9.2 QD1 ILE 101 - QD1 ILE 58 far 0 76 0 - 6.0-9.4 QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 6.5-10.4 QG1 VAL 53 - QD1 ILE 58 far 0 100 0 - 6.6-10.3 HB2 LEU 108 - QD1 ILE 58 far 0 83 0 - 7.2-12.4 QG2 ILE 91 - QD1 ILE 58 far 0 87 0 - 9.2-12.2 Violated in 4 structures by 0.01 A. Peak 8293 from cnoeabs.peaks (4.54, 0.58, 16.80 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.88: HA MET 59 + QG2 ILE 58 OK 88 89 100 99 3.4-4.4 3.0/1568=68, 8302=44...(18) HA HIS 14 - QG2 ILE 58 poor 16 68 60 38 2.2-8.1 ~8287=22, 9854/8279=14...(5) HA LEU 97 - QG2 ILE 58 far 5 98 5 - 5.2-8.1 HA PRO 98 - QG2 ILE 58 far 0 100 0 - 5.7-8.8 HA GLU 28 - QG2 ILE 58 far 0 100 0 - 8.6-14.0 Violated in 18 structures by 0.31 A. Peak 8294 from cnoeabs.peaks (7.72, 0.58, 16.80 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.97: H GLN 62 + QG2 ILE 58 OK 97 98 100 98 1.9-3.6 8337=49, 3.3/8295=49...(21) H SER 100 - QG2 ILE 58 far 0 99 0 - 8.1-10.6 H GLU 28 - QG2 ILE 58 far 0 76 0 - 8.6-11.6 H PHE 106 - QG2 ILE 58 far 0 73 0 - 9.4-13.2 Violated in 1 structures by 0.01 A. Peak 8295 from cnoeabs.peaks (8.43, 0.58, 16.80 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + QG2 ILE 58 OK 100 100 100 100 1.8-2.9 8322=84, 3.0/8279=53...(28) H SER 103 - QG2 ILE 58 far 0 63 0 - 7.4-13.2 Violated in 0 structures by 0.00 A. Peak 8299 from cnoeabs.peaks (0.86, 1.92, 35.50 ppm; 4.06 A): 5 out of 6 assignments used, quality = 1.00: QD1 LEU 64 + HB2 MET 59 OK 93 100 95 98 2.1-5.6 10627/1.8=36, ~10988=27...(31) QD1 LEU 97 + HB2 MET 59 OK 85 90 95 99 2.1-6.1 9129/4.2=44, 10109=37...(42) QD2 LEU 97 + HB2 MET 59 OK 80 87 95 97 1.3-6.2 11586/4.8=37...(32) QD1 ILE 101 + HB2 MET 59 OK 76 81 95 99 1.7-6.8 10177/4.8=34...(44) QG2 ILE 101 + HB2 MET 59 OK 64 87 75 98 1.9-6.6 10140/3.0=27...(40) QG2 ILE 56 - HB2 MET 59 far 15 100 15 - 4.9-7.4 Violated in 1 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (0.85, 1.78, 35.50 ppm; 4.34 A): 5 out of 5 assignments used, quality = 1.00: QD1 LEU 64 + HB3 MET 59 OK 98 99 100 98 1.5-5.1 10627=38, 2.1/11011=38...(24) QD2 LEU 97 + HB3 MET 59 OK 83 99 85 98 1.8-6.7 11586/4.8=53, ~10109=29...(30) QD1 LEU 97 + HB3 MET 59 OK 58 65 90 98 2.5-7.4 9129/4.2=30...(36) QG2 ILE 56 + HB3 MET 59 OK 37 96 65 60 4.3-7.4 11009=16, 1846/11011=15...(15) QG2 ILE 101 + HB3 MET 59 OK 36 60 60 99 2.3-7.2 8319/4.8=20, ~3362=19...(42) Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (0.91, 4.56, 54.90 ppm; 4.52 A): 4 out of 15 assignments used, quality = 0.99: HB2 LEU 64 + HA MET 59 OK 92 99 100 93 4.5-5.9 10988/3.0=50, ~11022=21...(20) QD1 ILE 101 + HA MET 59 OK 70 71 100 99 1.6-5.6 3.1/10140=40...(40) QG2 ILE 101 + HA MET 59 OK 60 63 100 96 1.8-5.4 3.1/9172=31, 10140=28...(34) QD2 LEU 29 + HA GLU 28 OK 47 52 90 100 3.0-6.4 8058=91, 6125/3.6=72...(10) QG2 VAL 63 - HA MET 59 poor 18 90 20 - 5.4-8.0 QG1 VAL 63 - HA GLU 28 poor 18 52 45 77 3.7-9.0 ~9868=32, ~8355=31...(10) QG2 VAL 63 - HA GLU 28 poor 15 42 35 - 4.0-9.3 QG1 VAL 63 - HA MET 59 far 0 100 0 - 6.0-8.0 HB2 LEU 108 - HA MET 59 far 0 87 0 - 6.3-11.0 QG2 ILE 91 - HA MET 59 far 0 90 0 - 8.7-11.9 QD1 ILE 101 - HA GLU 28 far 0 31 0 - 9.2-17.0 QG1 VAL 53 - HA MET 59 far 0 100 0 - 9.5-13.4 QD2 LEU 29 - HA MET 59 far 0 100 0 - 9.9-13.8 QG2 ILE 91 - HA GLU 28 far 0 42 0 - 10.0-14.8 HB2 LEU 64 - HA GLU 28 far 0 50 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (0.86, 2.35, 32.00 ppm; 3.71 A): 3 out of 6 assignments used, quality = 0.97: QD2 LEU 97 + HB2 PRO 98 OK 85 95 90 100 3.5-6.1 9123/3.0=59, 9133/3.0=44...(46) QD1 ILE 101 + HB2 PRO 98 OK 55 68 80 100 1.9-5.7 2.1/9141=43...(49) QG2 ILE 101 + HB2 PRO 98 OK 49 76 65 100 1.4-6.5 3.2/9141=37, 3.2/4170=25...(54) QD1 LEU 97 - HB2 PRO 98 far 12 81 15 - 4.0-7.6 QD1 LEU 64 - HB2 PRO 98 far 0 100 0 - 6.2-10.6 QG2 ILE 56 - HB2 PRO 98 far 0 99 0 - 7.9-11.6 Violated in 5 structures by 0.11 A. Peak 8305 from cnoeabs.peaks (1.24, 2.35, 32.00 ppm; 4.37 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 101 + HB2 PRO 98 OK 97 97 100 100 1.4-5.2 1.8/9141=66, ~9175=48...(46) QG2 THR 99 + HB2 PRO 98 OK 87 87 100 100 2.7-5.7 9156/2.3=70, 9151=58...(17) QG2 THR 102 - HB2 PRO 98 poor 16 65 25 - 5.1-10.6 HB3 LEU 97 - HB2 PRO 98 far 9 90 10 - 4.8-7.1 QG2 THR 107 - HB2 PRO 98 far 4 81 5 - 5.6-10.6 HG2 LYS 61 - HB2 PRO 98 far 4 73 5 - 5.7-10.8 HG3 LYS 61 - HB2 PRO 98 far 0 87 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (4.56, 3.96, 53.08 ppm; 4.45 A): 3 out of 3 assignments used, quality = 0.99: HA MET 59 + HA ALA 60 OK 98 100 100 99 4.4-4.5 4.9=77, 8293/8318=51...(13) HA PRO 98 + HA ALA 60 OK 36 92 40 97 2.1-8.7 ~10529=46, ~10394=42...(14) HA LEU 97 + HA ALA 60 OK 24 97 35 70 4.7-8.6 8311/2.1=23, ~8325=17...(10) Violated in 0 structures by 0.00 A. Peak 8310 from cnoeabs.peaks (3.64, 3.96, 53.08 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.87: HA LYS 61 + HA ALA 60 OK 87 87 100 100 4.4-4.8 4.8=100 HD3 PRO 12 - HA ALA 60 poor 13 97 30 45 3.7-17.4 8312/2.1=10, ~11136=9...(10) HA THR 92 - HA ALA 60 far 0 90 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 8311 from cnoeabs.peaks (4.55, 1.34, 16.46 ppm; 3.97 A): 3 out of 4 assignments used, quality = 1.00: HA MET 59 + QB ALA 60 OK 98 100 100 99 3.8-4.0 8293/10416=54, 10411=37...(19) HA PRO 98 + QB ALA 60 OK 97 99 100 99 1.4-5.2 2.3/10529=55...(22) HA LEU 97 + QB ALA 60 OK 78 100 80 98 2.0-5.8 4.1/11586=55...(21) HA GLU 28 - QB ALA 60 far 0 99 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (3.63, 1.34, 16.46 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.96: HA LYS 61 + QB ALA 60 OK 96 96 100 100 4.9-5.1 10527=93, 3.0/6563=86...(17) HD3 PRO 12 - QB ALA 60 poor 14 90 40 39 3.6-14.1 2.3/11136=11...(6) HA THR 92 - QB ALA 60 far 0 78 0 - 6.6-9.0 HA2 GLY 94 - QB ALA 60 far 0 99 0 - 9.4-12.8 Violated in 20 structures by 0.40 A. Peak 8313 from cnoeabs.peaks (3.43, 1.34, 16.46 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + QB ALA 60 OK 100 100 100 100 1.7-4.1 9145=95, 9175/10177=56...(18) Violated in 1 structures by 0.00 A. Peak 8315 from cnoeabs.peaks (7.72, 1.34, 16.46 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.99: H GLN 62 + QB ALA 60 OK 97 98 100 99 3.1-4.0 3.3/6563=73...(17) H SER 100 + QB ALA 60 OK 63 99 100 64 2.9-5.6 10145/10529=33...(7) H PHE 106 - QB ALA 60 far 0 73 0 - 7.0-10.8 H GLU 28 - QB ALA 60 far 0 76 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 8316 from cnoeabs.peaks (1.22, 3.96, 53.08 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.71: HG12 ILE 101 + HA ALA 60 OK 71 96 75 99 3.3-7.8 ~10177=76, 2.1/8317=43...(13) QG2 THR 107 - HA ALA 60 far 5 100 5 - 6.2-8.8 Violated in 12 structures by 0.85 A. Peak 8317 from cnoeabs.peaks (0.89, 3.96, 53.08 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.98: QD1 ILE 101 + HA ALA 60 OK 90 100 90 100 3.0-6.1 10177/2.1=99...(16) QG2 ILE 101 + HA ALA 60 OK 79 100 80 99 2.7-6.3 3.2/8316=63, ~10177=50...(20) QD1 LEU 97 - HA ALA 60 far 5 99 5 - 4.5-8.9 QD1 LEU 64 - HA ALA 60 far 0 65 0 - 6.9-9.8 QG2 ILE 56 - HA ALA 60 far 0 81 0 - 8.2-10.7 QG1 VAL 63 - HA ALA 60 far 0 83 0 - 8.2-9.5 Violated in 1 structures by 0.00 A. Peak 8318 from cnoeabs.peaks (0.58, 3.96, 53.08 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA ALA 60 OK 100 100 100 100 3.5-5.2 10416/2.1=96...(17) QD1 ILE 58 - HA ALA 60 far 0 85 0 - 6.2-8.0 Violated in 8 structures by 0.10 A. Peak 8319 from cnoeabs.peaks (0.87, 1.34, 16.46 ppm; 2.95 A): 3 out of 6 assignments used, quality = 0.96: QD1 ILE 101 + QB ALA 60 OK 67 92 75 97 1.7-5.2 10177=65, 9175/9145=26...(27) QG2 ILE 101 + QB ALA 60 OK 66 96 75 92 1.6-5.4 3.1/10177=34, 10133=30...(29) QD2 LEU 97 + QB ALA 60 OK 60 73 90 91 3.4-4.8 11586=56, 2.1/11585=41...(21) QD1 LEU 97 - QB ALA 60 poor 19 97 20 - 3.9-6.4 QD1 LEU 64 - QB ALA 60 far 0 97 0 - 5.2-8.2 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.0-8.7 Violated in 9 structures by 0.09 A. Peak 8320 from cnoeabs.peaks (0.58, 1.34, 16.46 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + QB ALA 60 OK 100 100 100 100 4.3-5.1 10416=99, 8295/6563=84...(17) QD1 ILE 58 - QB ALA 60 far 4 71 5 - 6.0-7.3 QD1 ILE 56 - QB ALA 60 far 0 93 0 - 8.2-10.8 QD1 LEU 66 - QB ALA 60 far 0 99 0 - 8.9-10.8 Violated in 2 structures by 0.02 A. Peak 8323 from cnoeabs.peaks (1.95, 3.96, 53.08 ppm; 6.69 A): 5 out of 6 assignments used, quality = 1.00: HB3 PRO 98 + HA ALA 60 OK 100 100 100 100 2.2-7.4 ~10529=92, ~10394=89...(23) HB2 LYS 61 + HA ALA 60 OK 99 99 100 100 3.9-5.6 3.8/1644=99, 3.0/8333=98...(15) HB2 GLN 62 + HA ALA 60 OK 59 71 100 83 5.0-7.5 ~9852=37, ~9828=34...(7) HG2 PRO 12 + HA ALA 60 OK 32 71 75 60 3.1-14.5 ~11136=15, 2.3/8310=13...(14) HG3 PRO 12 + HA ALA 60 OK 21 63 65 51 2.9-16.0 2.3/8310=13, ~11136=13...(9) HB3 MET 11 - HA ALA 60 poor 17 97 55 32 5.1-15.8 4.2/10591=19...(4) Violated in 0 structures by 0.00 A. Peak 8324 from cnoeabs.peaks (2.05, 3.96, 53.08 ppm; 5.41 A): 4 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + HA ALA 60 OK 100 100 100 100 3.4-5.7 ~9145=75, ~8313=73...(23) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 3.2-5.5 ~9145=75, ~8313=73...(26) HB3 LYS 61 + HA ALA 60 OK 73 73 100 100 3.9-5.6 3.8/1644=86, 3.0/8333=84...(16) HB3 GLN 62 + HA ALA 60 OK 38 85 60 74 5.2-7.5 ~9852=27, 8346/8318=26...(8) Violated in 0 structures by 0.00 A. Peak 8325 from cnoeabs.peaks (1.61, 1.34, 16.46 ppm; 4.09 A): 3 out of 6 assignments used, quality = 0.96: HB2 LEU 97 + QB ALA 60 OK 74 100 75 99 2.6-6.7 3.1/11586=74...(22) HD2 LYS 61 + QB ALA 60 OK 67 95 80 89 2.9-6.0 5.2/10527=34...(15) HD3 LYS 61 + QB ALA 60 OK 50 95 60 89 2.8-5.9 5.2/10527=34...(15) HB3 LEU 64 - QB ALA 60 far 5 97 5 - 5.6-7.0 HD2 LYS 24 - QB ALA 60 far 4 78 5 - 4.9-15.9 HG LEU 108 - QB ALA 60 far 0 100 0 - 7.6-10.7 Violated in 3 structures by 0.05 A. Peak 8326 from cnoeabs.peaks (1.94, 1.34, 16.46 ppm; 3.82 A): 4 out of 9 assignments used, quality = 1.00: HB3 PRO 98 + QB ALA 60 OK 98 99 100 98 1.7-4.2 3.0/8313=55...(17) HB2 LYS 61 + QB ALA 60 OK 79 96 85 97 3.6-5.4 3.8/6563=52...(16) HB2 MET 59 + QB ALA 60 OK 64 68 100 94 3.2-4.9 4.8=49, 3.0/8328=37...(17) HB2 GLN 62 + QB ALA 60 OK 51 85 85 71 3.0-6.1 4.0/8315=24, 2.9/9852=22...(9) HB3 MET 11 - QB ALA 60 poor 18 89 20 - 3.7-13.1 HG3 PRO 12 - QB ALA 60 poor 13 78 55 31 3.1-12.8 1.8/11136=7, 2.3/8312=6...(8) HG2 PRO 12 - QB ALA 60 poor 9 85 30 33 1.7-11.7 1.8/11136=8, 2.3/8312=6...(10) HB ILE 56 - QB ALA 60 far 0 97 0 - 9.6-11.4 HB2 ARG 89 - QB ALA 60 far 0 96 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 8327 from cnoeabs.peaks (2.06, 1.34, 16.46 ppm; 3.53 A): 4 out of 5 assignments used, quality = 1.00: HG3 PRO 98 + QB ALA 60 OK 98 100 100 98 1.6-4.3 2.3/9145=55...(26) HG2 PRO 98 + QB ALA 60 OK 90 92 100 98 1.6-4.5 2.3/9145=55...(22) HB3 GLN 62 + QB ALA 60 OK 43 99 65 66 3.2-5.4 4.0/8315=20, 2.9/9852=18...(11) HB3 LYS 61 + QB ALA 60 OK 22 95 25 95 4.0-5.5 3.8/6563=45...(17) HB2 LEU 26 - QB ALA 60 far 0 96 0 - 9.6-15.0 Violated in 1 structures by 0.01 A. Peak 8328 from cnoeabs.peaks (2.36, 1.34, 16.46 ppm; 3.81 A): 3 out of 6 assignments used, quality = 0.97: HB2 PRO 98 + QB ALA 60 OK 94 95 100 99 2.3-4.1 3.0/8313=55, 10529=53...(19) HG2 MET 59 + QB ALA 60 OK 44 76 65 90 3.3-5.8 10413=31, 1.8/10413=30...(12) HG3 MET 59 + QB ALA 60 OK 26 65 45 89 2.3-5.9 1.8/10413=38...(12) HG3 MET 11 - QB ALA 60 poor 18 92 20 - 3.7-14.3 HG2 GLN 25 - QB ALA 60 far 0 65 0 - 8.5-13.2 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (0.58, 3.62, 57.62 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 1.8-3.4 8279=100, 8295/3.0=57...(19) QD1 ILE 58 + HA LYS 61 OK 28 85 35 95 4.1-5.7 3.1/8279=57, 8286=20...(17) QD1 ILE 56 - HA LYS 61 far 0 83 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 8331 from cnoeabs.peaks (0.59, 1.96, 30.27 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: QG2 ILE 58 + HB2 LYS 61 OK 90 90 100 100 3.7-5.1 8279/3.0=82, 8295/3.8=73...(25) Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (0.59, 2.07, 30.27 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.98: QG2 ILE 58 + HB3 LYS 61 OK 97 97 100 100 3.6-5.1 8279/3.0=88, 8295/3.8=75...(24) QD1 LEU 132 + HB2 GLU 131 OK 36 74 50 97 4.6-7.1 8755/8752=84...(9) QD1 ILE 58 - HB3 LYS 61 poor 14 57 25 - 5.6-7.4 Violated in 1 structures by 0.01 A. Peak 8333 from cnoeabs.peaks (3.96, 3.62, 57.62 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 60 + HA LYS 61 OK 100 100 100 100 4.4-4.8 1644/3.0=80...(18) HB3 SER 103 - HA LYS 61 far 0 100 0 - 9.5-17.8 HA LEU 29 - HA LYS 61 far 0 85 0 - 9.9-16.5 Violated in 18 structures by 0.15 A. Peak 8334 from cnoeabs.peaks (3.95, 1.26, 25.29 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.99: HA ALA 60 + HG2 LYS 61 OK 93 99 100 94 2.9-5.7 1644/4.9=45, 8333/3.8=45...(15) HA ALA 60 + HG3 LYS 61 OK 82 96 90 94 4.2-5.9 1644/4.9=45, 8333/3.8=45...(15) Violated in 13 structures by 0.28 A. Peak 8335 from cnoeabs.peaks (0.60, 2.94, 41.80 ppm; 4.43 A): 2 out of 14 assignments used, quality = 0.60: QG2 ILE 58 + HE3 LYS 61 OK 44 81 60 91 4.7-6.9 8331/4.8=36, 8279/5.8=28...(10) QG2 ILE 58 + HE2 LYS 61 OK 29 81 40 91 4.5-7.4 8331/4.8=36, 8279/5.8=28...(11) QG1 VAL 71 - HE3 LYS 93 far 13 86 15 - 4.6-12.7 QG1 VAL 71 - HE2 LYS 93 far 3 62 5 - 5.7-13.2 QD1 LEU 66 - HE3 LYS 93 far 0 73 0 - 8.1-14.2 QD1 ILE 56 - HE3 LYS 93 far 0 99 0 - 8.2-17.0 QG2 ILE 58 - HE3 LYS 93 far 0 78 0 - 8.6-16.7 QD1 LEU 132 - HE3 LYS 85 far 0 87 0 - 9.0-12.7 QD1 LEU 66 - HE2 LYS 93 far 0 51 0 - 9.3-14.5 QD2 LEU 79 - HE2 LYS 85 far 0 60 0 - 9.4-13.2 QD1 LEU 132 - HE2 LYS 85 far 0 73 0 - 9.4-13.1 QD1 ILE 56 - HE2 LYS 93 far 0 77 0 - 9.4-17.1 QG2 ILE 58 - HE2 LYS 93 far 0 55 0 - 9.5-16.3 QD2 LEU 79 - HE3 LYS 85 far 0 73 0 - 9.8-13.1 Violated in 17 structures by 0.74 A. Peak 8336 from cnoeabs.peaks (0.71, 2.94, 41.80 ppm; 4.45 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HE3 LYS 85 OK 92 92 100 100 1.6-4.8 10040/3.5=42...(52) QD1 LEU 87 + HE2 LYS 85 OK 78 78 100 100 2.6-3.9 10040/3.5=42...(51) QD2 LEU 87 + HE3 LYS 85 OK 69 92 75 100 3.5-6.5 2803/8886=39...(51) QD2 LEU 87 + HE2 LYS 85 OK 67 79 85 100 3.5-6.3 2803/8886=39...(51) QD2 LEU 108 - HE3 LYS 93 far 4 89 5 - 4.8-11.7 QD2 LEU 87 - HE3 LYS 93 far 0 98 0 - 6.1-13.4 QD2 LEU 108 - HE2 LYS 93 far 0 65 0 - 6.3-12.8 QD2 LEU 87 - HE2 LYS 93 far 0 75 0 - 7.5-13.7 QD1 LEU 87 - HE3 LYS 93 far 0 97 0 - 8.3-13.8 QD2 LEU 108 - HE2 LYS 85 far 0 69 0 - 9.1-12.4 QD1 LEU 87 - HE2 LYS 93 far 0 74 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 8342 from cnoeabs.peaks (0.90, 1.93, 32.69 ppm; 4.25 A): 1 out of 7 assignments used, quality = 0.85: QG1 VAL 63 + HB2 GLN 62 OK 85 99 90 96 3.6-6.0 ~8366=39, 8343/1.8=39...(15) QD1 ILE 101 - HB2 GLN 62 far 9 95 10 - 4.7-10.1 QG2 VAL 63 - HB2 GLN 62 far 9 63 15 - 5.6-6.8 QD1 LEU 97 - HB2 GLN 62 far 9 87 10 - 4.7-10.2 QG2 ILE 101 - HB2 GLN 62 far 5 90 5 - 4.9-10.7 HB2 LEU 64 - HB2 GLN 62 far 0 83 0 - 6.7-9.2 QD2 LEU 29 - HB2 GLN 62 far 0 90 0 - 6.8-13.1 Violated in 16 structures by 0.51 A. Peak 8343 from cnoeabs.peaks (0.91, 2.07, 32.69 ppm; 4.18 A): 2 out of 7 assignments used, quality = 0.98: QG1 VAL 63 + HB3 GLN 62 OK 96 99 100 97 3.2-5.6 8342/1.8=60, 8340/4.6=42...(15) QG2 VAL 63 + HB3 GLN 62 OK 57 96 65 92 4.6-6.5 8366/3.0=59, ~8342=50...(14) QD1 ILE 101 - HB3 GLN 62 poor 12 60 20 - 4.8-9.6 QD2 LEU 29 - HB3 GLN 62 far 0 100 0 - 5.8-11.8 HB2 LEU 64 - HB3 GLN 62 far 0 100 0 - 6.2-9.1 HB2 LEU 108 - HB3 GLN 62 far 0 93 0 - 8.7-14.5 QG2 ILE 91 - HB3 GLN 62 far 0 96 0 - 9.3-12.9 Violated in 8 structures by 0.15 A. Peak 8344 from cnoeabs.peaks (0.92, 2.29, 33.54 ppm; 3.95 A): 2 out of 11 assignments used, quality = 0.56: QG1 VAL 63 + HG3 GLN 62 OK 41 96 50 86 2.7-7.2 8340/3.5=49, 8342/2.9=36...(10) QG1 VAL 63 + HG2 GLN 62 OK 25 95 30 87 3.4-7.6 8340/3.5=49, 8342/2.9=36...(10) QG2 VAL 63 - HG2 GLN 62 poor 20 98 20 - 4.6-7.6 QG2 VAL 63 - HG3 GLN 62 far 10 99 10 - 3.8-8.0 HB2 LEU 64 - HG2 GLN 62 far 0 100 0 - 5.7-10.1 HB2 LEU 64 - HG3 GLN 62 far 0 100 0 - 6.0-9.8 QD2 LEU 29 - HG2 GLN 62 far 0 99 0 - 6.2-13.2 QD2 LEU 29 - HG3 GLN 62 far 0 100 0 - 6.7-11.9 QG2 ILE 91 - HG2 GLN 62 far 0 98 0 - 8.7-13.5 QG2 ILE 91 - HG3 GLN 62 far 0 99 0 - 9.3-14.0 HB2 LEU 108 - HG3 GLN 62 far 0 97 0 - 9.6-16.0 Violated in 16 structures by 0.85 A. Peak 8345 from cnoeabs.peaks (0.61, 2.29, 33.54 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 56 - HG3 GLN 62 poor 13 85 30 50 6.5-11.2 9869/8344=45, 8346/2.9=4 QD2 LEU 64 - HG3 GLN 62 poor 12 92 45 29 7.1-10.2 11022/11397=8...(6) QD1 ILE 56 - HG2 GLN 62 poor 8 84 30 33 6.8-11.4 9869/8344=27, 8346/2.9=4...(4) QD2 LEU 64 - HG2 GLN 62 poor 8 91 30 29 6.7-10.0 11022/11397=8, ~10768=6...(6) Violated in 12 structures by 0.35 A. Peak 8346 from cnoeabs.peaks (0.59, 2.07, 32.69 ppm; 6.44 A): 1 out of 3 assignments used, quality = 0.96: QG2 ILE 58 + HB3 GLN 62 OK 96 97 100 100 4.0-5.3 8294/4.0=93, 8347/1.8=59...(13) QD1 ILE 56 - HB3 GLN 62 poor 14 99 25 57 7.2-9.6 9869/8343=35...(6) QD1 LEU 66 - HB3 GLN 62 far 0 95 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (0.58, 1.93, 32.69 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + HB2 GLN 62 OK 99 100 100 100 3.9-5.4 8294/4.0=85...(12) QD1 ILE 58 + HB2 GLN 62 OK 65 71 95 96 4.7-7.3 8350/8342=43, ~8346=36...(12) QD1 ILE 56 - HB2 GLN 62 far 0 93 0 - 8.5-10.8 QD1 LEU 66 - HB2 GLN 62 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 8348 from cnoeabs.peaks (0.56, 4.03, 62.73 ppm; 3.46 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 58 + HA VAL 63 OK 100 100 100 100 1.7-2.9 8284=100, 3.1/8281=46...(25) QG2 ILE 58 + HA VAL 63 OK 90 90 100 100 2.4-3.8 8281=66, 3.1/8284=55...(34) QD1 LEU 66 - HA VAL 63 far 0 93 0 - 5.9-7.9 QG2 ILE 58 - HB3 SER 100 far 0 65 0 - 7.1-13.1 QG2 ILE 58 - HB2 SER 103 far 0 54 0 - 7.5-14.6 QD1 ILE 58 - HB2 SER 103 far 0 65 0 - 9.6-16.0 QD1 ILE 58 - HB3 SER 100 far 0 78 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (0.56, 1.99, 31.91 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 58 + HB VAL 63 OK 100 100 100 100 1.8-4.3 8351/2.1=70, 8284/3.0=69...(24) QG2 ILE 58 + HB VAL 63 OK 90 90 100 100 3.4-5.1 8272/2.1=69, 3.2/8363=59...(34) QD1 LEU 66 - HB VAL 63 far 0 93 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (0.57, 0.91, 21.64 ppm; 2.92 A): 2 out of 10 assignments used, quality = 0.98: QD1 ILE 58 + QG1 VAL 63 OK 91 93 100 98 2.1-3.8 8292=48, 8351/2.1=42...(23) QG2 ILE 58 + QG1 VAL 63 OK 79 99 80 99 3.7-5.0 8272=54, 8281/3.2=32...(37) QD1 LEU 66 - QG1 VAL 53 poor 19 64 30 - 3.6-6.7 QD1 ILE 56 - QG1 VAL 63 poor 16 71 30 76 3.2-5.6 9866/2.1=22, ~8356=18...(23) QD1 ILE 56 - QG1 VAL 53 far 6 39 15 - 4.0-7.1 QD1 LEU 66 - QG1 VAL 63 far 5 100 5 - 4.3-7.5 QD1 ILE 58 - QG1 VAL 53 far 0 56 0 - 6.6-10.3 QD1 LEU 132 - QG1 VAL 53 far 0 54 0 - 7.9-12.2 QG2 ILE 58 - QG1 VAL 53 far 0 63 0 - 8.8-12.1 QG1 VAL 71 - QG1 VAL 63 far 0 97 0 - 9.5-12.3 Violated in 12 structures by 0.13 A. Peak 8351 from cnoeabs.peaks (0.56, 0.93, 20.65 ppm; 3.07 A): 3 out of 4 assignments used, quality = 0.99: QD1 ILE 58 + QG2 VAL 63 OK 98 100 100 99 1.9-3.6 8284/1803=42, 8292=37...(29) QD1 LEU 66 + QG2 VAL 63 OK 28 93 40 75 3.5-6.9 10990=57, 9857/8353=20...(10) QG2 ILE 58 + QG2 VAL 63 OK 22 90 25 99 2.1-5.4 8272/2.1=45, 8281/3.2=31...(39) QG1 VAL 71 - QG2 VAL 63 far 0 83 0 - 9.8-13.1 Violated in 9 structures by 0.08 A. Peak 8352 from cnoeabs.peaks (1.66, 0.93, 20.65 ppm; 3.50 A): 1 out of 10 assignments used, quality = 0.29: HG LEU 26 + QG2 VAL 63 OK 29 65 50 89 3.2-7.4 11455/2.1=37...(19) HB2 LEU 95 - QG2 VAL 63 far 15 100 15 - 4.4-12.2 HB2 PRO 57 - QG2 VAL 63 far 14 96 15 - 3.9-7.9 HB3 LEU 26 - QG2 VAL 63 far 10 68 15 - 2.0-8.5 HG LEU 97 - QG2 VAL 63 far 0 78 0 - 5.1-12.0 HB2 MET 68 - QG2 VAL 63 far 0 100 0 - 6.0-10.3 HD3 LYS 93 - QG2 VAL 63 far 0 97 0 - 8.1-13.8 HB2 LYS 114 - QG2 VAL 63 far 0 97 0 - 8.2-14.2 HD2 LYS 93 - QG2 VAL 63 far 0 90 0 - 9.2-13.6 HB VAL 71 - QG2 VAL 63 far 0 100 0 - 10.0-13.8 Violated in 18 structures by 1.73 A. Peak 8353 from cnoeabs.peaks (1.15, 0.93, 20.65 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.46: HG LEU 64 + QG2 VAL 63 OK 29 93 35 89 2.8-6.8 3.0/8352=34...(16) QD1 LEU 26 + QG2 VAL 63 OK 24 65 40 91 2.1-7.3 2.1/8352=56, ~11455=29...(17) QD1 LEU 69 - QG2 VAL 63 far 5 93 5 - 4.5-9.9 QG2 THR 18 - QG2 VAL 63 lone 4 95 25 18 2.7-12.5 10864/2.1=18 QG2 THR 92 - QG2 VAL 63 far 0 100 0 - 6.5-9.7 Violated in 18 structures by 1.06 A. Peak 8354 from cnoeabs.peaks (1.27, 4.03, 62.73 ppm; 3.68 A): 4 out of 19 assignments used, quality = 1.00: HG12 ILE 58 + HA VAL 63 OK 90 90 100 100 3.8-4.9 2.1/8284=77, 3.2/8281=50...(20) QG2 THR 99 + HB3 SER 100 OK 73 73 100 100 3.0-3.9 10118=96, 10119/1.8=63...(6) HG13 ILE 58 + HA VAL 63 OK 72 81 90 100 4.1-5.3 2.1/8284=77, 3.2/8281=50...(21) QG2 THR 102 + HB2 SER 103 OK 45 66 95 71 3.3-6.3 10187/3.0=44, ~10186=20...(7) HB3 LEU 97 - HA VAL 63 far 5 96 5 - 4.2-12.0 HG2 LYS 61 - HB3 SER 100 far 4 78 5 - 5.0-14.3 QB ALA 104 - HB3 SER 100 far 4 71 5 - 4.9-7.4 QB ALA 104 - HB2 SER 103 far 0 59 0 - 5.2-5.8 HG3 LYS 61 - HB3 SER 100 far 0 73 0 - 6.1-14.6 HB3 LEU 97 - HB3 SER 100 far 0 71 0 - 6.2-11.8 QG2 THR 102 - HB3 SER 100 far 0 79 0 - 6.6-9.1 HG2 LYS 61 - HA VAL 63 far 0 100 0 - 7.0-10.1 QB ALA 104 - HA VAL 63 far 0 96 0 - 7.1-10.4 QG2 THR 102 - HA VAL 63 far 0 100 0 - 7.3-14.3 QG2 THR 99 - HB2 SER 103 far 0 61 0 - 8.2-12.7 HG3 LYS 61 - HA VAL 63 far 0 97 0 - 8.6-10.2 HB3 LEU 97 - HB2 SER 103 far 0 59 0 - 8.9-12.6 QG2 THR 99 - HA VAL 63 far 0 97 0 - 9.5-13.0 HG12 ILE 58 - HB2 SER 103 far 0 54 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (1.16, 1.99, 31.91 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: QG2 THR 18 - HB VAL 63 poor 17 85 20 - 2.9-14.1 QD1 LEU 26 - HB VAL 63 far 12 81 15 - 4.7-10.4 HG LEU 64 - HB VAL 63 far 4 83 5 - 5.6-8.2 QD1 LEU 69 - HB VAL 63 far 0 99 0 - 7.0-11.9 QG2 THR 92 - HB VAL 63 far 0 100 0 - 8.7-12.8 HB3 LEU 108 - HB VAL 63 far 0 63 0 - 9.6-15.2 Violated in 17 structures by 1.35 A. Peak 8358 from cnoeabs.peaks (3.75, 0.93, 20.65 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.73: HA2 GLY 15 + QG2 VAL 63 OK 50 100 85 59 3.6-9.3 8285/8351=44...(4) HA3 GLY 15 + QG2 VAL 63 OK 45 100 85 53 4.2-10.3 8285/8351=37, ~10352=13...(4) HA LEU 108 - QG2 VAL 63 poor 9 60 45 34 6.4-10.5 10223/10990=14...(4) QA GLY 2 - QG2 VAL 63 far 0 100 0 - 9.1-28.8 Violated in 4 structures by 0.24 A. Peak 8359 from cnoeabs.peaks (3.33, 0.93, 20.65 ppm; 6.03 A): 2 out of 4 assignments used, quality = 0.99: HD2 PRO 57 + QG2 VAL 63 OK 92 95 100 97 2.6-6.2 10936/2.1=49...(18) HD3 PRO 57 + QG2 VAL 63 OK 89 97 95 96 4.0-7.6 ~10936=39, 4.8/1804=37...(19) HB3 PHE 38 - QG2 VAL 63 far 0 99 0 - 8.1-13.5 HB2 TRP 88 - QG2 VAL 63 far 0 65 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 8360 from cnoeabs.peaks (2.39, 0.93, 20.65 ppm; 3.27 A): 2 out of 7 assignments used, quality = 0.95: HG2 GLN 25 + QG2 VAL 63 OK 84 100 85 99 1.9-6.9 2.9/9829=56, 2.9/9830=51...(33) HG3 GLN 25 + QG2 VAL 63 OK 66 96 70 99 2.5-8.2 2.9/9829=56, 2.9/9830=51...(32) HG3 MET 59 - QG2 VAL 63 far 5 100 5 - 3.4-8.8 HG2 MET 59 - QG2 VAL 63 far 5 99 5 - 4.3-8.5 QE MET 46 - QG2 VAL 63 far 0 63 0 - 7.1-12.3 HG3 MET 11 - QG2 VAL 63 far 0 93 0 - 8.2-16.4 HB ILE 91 - QG2 VAL 63 far 0 100 0 - 9.7-12.7 Violated in 13 structures by 0.52 A. Peak 8361 from cnoeabs.peaks (2.40, 0.91, 21.64 ppm; 3.87 A): 4 out of 19 assignments used, quality = 1.00: HG3 GLN 25 + QG1 VAL 63 OK 90 100 90 100 2.2-7.4 2.9/9872=40, 10585=40...(32) HG2 GLN 25 + QG1 VAL 63 OK 90 95 95 100 2.3-6.0 8360/2.1=43, 2.9/9872=40...(32) HG2 MET 46 + QG1 VAL 53 OK 55 58 95 100 2.2-5.4 10707/2.1=51...(36) QE MET 46 + QG1 VAL 53 OK 51 52 100 100 1.6-4.2 10489/2.1=64, 10493=62...(28) HG3 MET 59 - QG1 VAL 63 far 5 95 5 - 5.0-9.3 HG2 GLN 47 - QG1 VAL 53 far 0 39 0 - 5.4-8.7 HG2 MET 59 - QG1 VAL 63 far 0 89 0 - 5.7-9.1 HG2 MET 68 - QG1 VAL 63 far 0 57 0 - 6.1-9.9 HG3 GLN 47 - QG1 VAL 53 far 0 39 0 - 6.3-9.3 HG3 MET 11 - QG1 VAL 63 far 0 71 0 - 7.2-15.6 HG3 GLN 25 - QG1 VAL 53 far 0 65 0 - 7.2-15.2 HG2 GLN 25 - QG1 VAL 53 far 0 57 0 - 8.4-14.6 HG3 MET 11 - QG1 VAL 53 far 0 39 0 - 8.4-22.7 QE MET 46 - QG1 VAL 63 far 0 89 0 - 8.5-12.7 HG3 MET 59 - QG1 VAL 53 far 0 57 0 - 9.1-13.2 HB3 PRO 118 - QG1 VAL 53 far 0 50 0 - 9.1-13.7 HG3 GLN 133 - QG1 VAL 53 far 0 47 0 - 9.4-15.0 HB ILE 91 - QG1 VAL 63 far 0 95 0 - 9.6-13.0 HG2 MET 59 - QG1 VAL 53 far 0 52 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 8362 from cnoeabs.peaks (4.42, 0.93, 20.65 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.98: HA ILE 58 + QG2 VAL 63 OK 96 96 100 100 2.8-4.5 8363/2.1=90, 9877/2.1=87...(25) HA PRO 57 + QG2 VAL 63 OK 58 97 75 81 3.9-7.6 1586/8351=23...(14) HA ASP 40 - QG2 VAL 63 far 0 100 0 - 8.0-13.3 HA PRO 33 - QG2 VAL 63 far 0 97 0 - 8.4-14.0 Violated in 0 structures by 0.00 A. Peak 8363 from cnoeabs.peaks (4.42, 1.99, 31.91 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.84: HA ILE 58 + HB VAL 63 OK 84 89 95 99 2.4-5.5 9877/2.1=60...(21) HA PRO 57 - HB VAL 63 far 0 99 0 - 5.2-10.1 HA PRO 33 - HB VAL 63 far 0 100 0 - 8.3-19.1 Violated in 4 structures by 0.15 A. Peak 8364 from cnoeabs.peaks (4.46, 4.03, 62.73 ppm; 3.04 A): 2 out of 4 assignments used, quality = 0.86: HA SER 103 + HB2 SER 103 OK 62 62 100 100 2.3-3.0 3.0=100 HA ILE 58 + HA VAL 63 OK 62 65 100 95 1.4-2.9 10955=34, 3.2/8281=34...(19) HA SER 103 - HB3 SER 100 far 0 74 0 - 6.7-11.8 HA ILE 58 - HB2 SER 103 far 0 36 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (4.67, 0.93, 20.65 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.73: HA GLN 62 + QG2 VAL 63 OK 73 98 90 83 4.2-5.6 ~8342=34, 17/2.1=25...(11) HA ARG 55 - QG2 VAL 63 poor 16 81 20 - 5.3-8.4 HA MET 11 - QG2 VAL 63 far 0 99 0 - 6.2-16.1 HA GLN 111 - QG2 VAL 63 far 0 65 0 - 7.1-11.0 HA ASP 32 - QG2 VAL 63 far 0 63 0 - 7.4-13.5 Violated in 20 structures by 1.23 A. Peak 8367 from cnoeabs.peaks (7.82, 0.93, 20.65 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.92: H LEU 26 + QG2 VAL 63 OK 74 97 80 96 3.0-7.7 4.6/9829=45, 4.6/9830=43...(19) H TYR 27 + QG2 VAL 63 OK 68 100 80 85 3.4-6.8 9832/2.1=33, 218/9829=18...(21) H TRP 17 - QG2 VAL 63 far 12 78 15 - 3.1-12.3 H ARG 55 - QG2 VAL 63 far 0 73 0 - 6.5-9.9 H GLY 94 - QG2 VAL 63 far 0 100 0 - 8.1-12.6 H THR 110 - QG2 VAL 63 far 0 99 0 - 9.5-13.7 Violated in 11 structures by 0.37 A. Peak 8368 from cnoeabs.peaks (2.07, 1.62, 42.22 ppm; 4.53 A): 3 out of 13 assignments used, quality = 0.80: HB2 LEU 26 + HB3 LEU 26 OK 51 51 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB3 LEU 26 OK 43 49 90 98 1.5-12.2 2.8/6179=27, 269/3.2=27...(35) HG3 PRO 98 + HB3 LEU 64 OK 28 98 30 96 4.2-8.8 2.3/9131=79, 2.3/9134=36...(15) HG2 PRO 98 - HB3 LEU 64 poor 16 81 20 - 5.4-9.0 HB3 GLN 25 - HB3 LEU 26 poor 14 25 55 - 3.8-7.9 HB3 GLN 62 - HB3 LEU 64 poor 9 100 30 31 4.9-8.2 8343/8352=11, ~8345=6...(8) HB3 GLN 25 - HB3 LEU 64 far 6 60 10 - 5.4-14.5 HB3 LYS 36 - HB3 LEU 26 far 2 32 5 - 3.3-10.4 HG3 PRO 33 - HB3 LEU 26 far 0 35 0 - 6.5-17.5 HB2 LEU 26 - HB3 LEU 64 far 0 99 0 - 6.7-12.7 HB2 PRO 33 - HB3 LEU 26 far 0 28 0 - 7.3-16.5 HB3 GLN 62 - HB3 LEU 26 far 0 52 0 - 8.3-15.2 HB3 LYS 61 - HB3 LEU 64 far 0 99 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (2.14, 0.63, 25.34 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 111 + QD2 LEU 64 OK 90 90 100 99 1.5-4.7 1.8/8372=74...(26) HB2 GLN 25 - QD2 LEU 64 far 12 81 15 - 4.8-12.7 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 7.1-12.4 HB VAL 73 - QD2 LEU 64 far 0 68 0 - 7.7-10.0 Violated in 2 structures by 0.05 A. Peak 8374 from cnoeabs.peaks (2.35, 0.63, 25.34 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.63: HG2 MET 59 + QD2 LEU 64 OK 63 63 100 100 2.8-6.5 3.4/10409=98, ~10988=58...(48) HB2 PRO 98 - QD2 LEU 64 far 15 99 15 - 7.5-10.8 HG3 MET 11 - QD2 LEU 64 far 0 83 0 - 9.0-17.3 Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (3.69, 0.86, 22.38 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.96: HA THR 107 + QD1 LEU 64 OK 74 78 95 100 4.6-8.8 ~9247=53, ~10916=47...(25) HA ILE 91 + QD1 LEU 64 OK 57 96 100 60 5.5-8.1 4.9/9017=33...(8) HA ILE 91 + QD2 LEU 97 OK 46 74 75 82 6.5-8.8 4.9/9017=34, ~9103=30...(10) HA THR 107 + QD2 LEU 97 OK 37 57 75 86 5.2-11.4 ~9245=17, ~9243=17...(15) HA ILE 83 - QD1 LEU 64 far 4 78 5 - 8.0-12.6 HA ILE 83 - QD2 LEU 97 far 0 57 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 8378 from cnoeabs.peaks (2.37, 0.86, 22.38 ppm; 3.97 A): 5 out of 15 assignments used, quality = 1.00: HG2 MET 59 + QD1 LEU 64 OK 91 97 95 99 1.6-6.7 8374/2.1=33, ~10409=29...(37) HG3 MET 59 + QD1 LEU 64 OK 86 92 95 99 1.8-6.9 8374/2.1=32, ~10409=29...(38) HG2 MET 59 + QD2 LEU 97 OK 70 76 95 98 1.6-6.8 ~9129=33, ~9129=32...(34) HB2 PRO 98 + QD2 LEU 97 OK 46 51 90 100 3.5-6.1 3.0/9133=49, 3.0/9123=47...(48) HG3 MET 59 + QD2 LEU 97 OK 45 70 65 98 1.8-6.4 ~9129=33, ~9129=32...(32) HB ILE 91 - QD1 LEU 64 poor 19 92 65 31 4.1-8.0 2957/1850=8, 9024/1852=6...(9) HG3 MET 11 - QD2 LEU 97 poor 16 82 20 - 1.9-15.9 HG2 GLN 25 - QD1 LEU 64 far 9 92 10 - 4.5-11.0 HG3 GLN 25 - QD1 LEU 64 far 3 60 5 - 4.3-12.2 HB ILE 91 - QD2 LEU 97 far 0 70 0 - 5.6-8.5 HB2 PRO 98 - QD1 LEU 64 far 0 71 0 - 6.2-10.6 HG2 GLN 25 - QD2 LEU 97 far 0 70 0 - 7.2-12.5 HG3 GLN 25 - QD2 LEU 97 far 0 43 0 - 8.2-13.8 HG3 MET 11 - QD1 LEU 64 far 0 100 0 - 8.3-16.8 HG2 MET 46 - QD1 LEU 64 far 0 90 0 - 8.5-13.6 Violated in 0 structures by 0.00 A. Peak 8381 from cnoeabs.peaks (0.96, 2.47, 38.94 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HB2 ASP 65 OK 100 100 100 100 1.7-4.8 8065=100, 8062/3.0=69...(20) HB2 LEU 39 - HB2 ASP 65 far 4 83 5 - 5.3-12.4 HG3 ARG 35 - HB2 ASP 65 lone 3 100 25 13 3.8-12.9 377/8066=7, 6126/6120=2...(4) QD1 LEU 116 - HB2 ASP 65 far 0 60 0 - 6.3-8.6 Violated in 6 structures by 0.08 A. Peak 8382 from cnoeabs.peaks (0.78, 2.47, 38.94 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 95 + HB2 ASP 65 OK 94 100 95 99 1.9-6.5 8730/1.8=89...(16) QD2 LEU 72 - HB2 ASP 65 poor 17 83 20 - 4.7-8.5 QD1 LEU 72 - HB2 ASP 65 far 0 73 0 - 6.5-9.8 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 8.5-10.4 QG2 THR 74 - HB2 ASP 65 far 0 100 0 - 9.7-13.8 Violated in 9 structures by 0.45 A. Peak 8383 from cnoeabs.peaks (0.94, 3.04, 38.94 ppm; 4.32 A): 3 out of 13 assignments used, quality = 0.97: QD1 LEU 29 + HB3 ASP 65 OK 85 85 100 100 1.3-5.3 8065/1.8=74, 8062/3.0=59...(29) QD2 LEU 29 + HB3 ASP 65 OK 60 63 95 100 1.7-6.3 ~8065=64, ~8065=63...(25) QG2 VAL 63 + HB3 ASP 65 OK 58 90 70 92 3.2-7.9 11453/6630=44...(14) HG3 ARG 35 - HB3 ASP 65 poor 17 87 20 - 4.3-12.0 HG3 ARG 35 - HB2 TYR 27 poor 17 50 40 85 4.5-12.1 8045/3.0=26, ~8044=26...(19) QG2 VAL 63 - HB2 TYR 27 poor 13 53 50 50 1.8-8.6 8367/3.9=23, 8056/4.7=9...(12) QD2 LEU 29 - HB2 TYR 27 poor 13 34 65 60 3.2-8.6 10834/4.7=20, ~8045=12...(13) QG2 ILE 91 - HB3 ASP 65 far 9 90 10 - 5.5-8.5 QD1 LEU 29 - HB2 TYR 27 far 7 49 15 - 4.9-7.7 HB2 LEU 64 - HB3 ASP 65 far 4 73 5 - 5.5-7.6 HB2 LEU 64 - HB2 TYR 27 far 0 41 0 - 7.3-13.9 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 7.9-10.9 QG2 ILE 91 - HB2 TYR 27 far 0 53 0 - 9.1-15.0 Violated in 1 structures by 0.01 A. Peak 8384 from cnoeabs.peaks (0.78, 3.04, 38.94 ppm; 4.64 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.8-5.5 8382/1.8=85, 8730=85...(21) QD2 LEU 72 + HB3 ASP 65 OK 28 90 50 63 4.4-8.3 8382/1.8=12...(11) QD1 LEU 72 - HB3 ASP 65 far 12 83 15 - 5.7-9.3 QD2 LEU 95 - HB2 TYR 27 far 7 65 10 - 5.2-13.3 QG2 VAL 73 - HB3 ASP 65 far 0 78 0 - 7.5-9.8 QD2 LEU 72 - HB2 TYR 27 far 0 53 0 - 8.8-13.8 QG2 THR 74 - HB3 ASP 65 far 0 99 0 - 9.1-13.5 QD1 LEU 79 - HB3 ASP 65 far 0 100 0 - 9.7-13.3 Violated in 3 structures by 0.08 A. Peak 8385 from cnoeabs.peaks (1.73, 4.35, 52.40 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.92: HG LEU 66 + HA ASP 65 OK 88 100 90 98 4.0-6.1 6640/6634=67...(13) HB3 LEU 95 + HA ASP 65 OK 29 68 45 96 4.5-9.9 ~8730=29, ~9853=29...(18) HD2 LYS 36 - HA ASP 65 far 0 100 0 - 8.5-14.3 HB ILE 58 - HA ASP 65 far 0 63 0 - 9.5-11.4 Violated in 14 structures by 0.36 A. Peak 8386 from cnoeabs.peaks (1.16, 4.35, 52.40 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.89: QD1 LEU 26 + HA ASP 65 OK 75 89 85 99 1.7-5.4 10902=83, 2.1/10901=57...(23) HG LEU 64 + HA ASP 65 OK 55 73 90 83 3.2-5.3 6625/3.0=36, ~6626=25...(13) QD1 LEU 69 - HA ASP 65 far 10 100 10 - 4.0-7.6 QG2 THR 18 - HA ASP 65 far 0 76 0 - 6.3-17.3 QG2 THR 92 - HA ASP 65 far 0 99 0 - 7.1-10.0 HB3 LEU 108 - HA ASP 65 far 0 73 0 - 7.8-12.1 HB2 LEU 72 - HA ASP 65 far 0 100 0 - 9.3-11.8 Violated in 12 structures by 0.29 A. Peak 8387 from cnoeabs.peaks (0.94, 4.35, 52.40 ppm; 3.68 A): 3 out of 7 assignments used, quality = 0.95: QG2 VAL 63 + HA ASP 65 OK 82 90 95 96 2.5-5.8 2.1/9876=36...(18) QD1 LEU 29 + HA ASP 65 OK 59 85 70 100 3.0-6.6 8062=77, 8065/3.0=47...(21) QD2 LEU 29 + HA ASP 65 OK 34 63 55 99 2.5-6.8 2.1/8062=73, ~8065=32...(21) HG3 ARG 35 - HA ASP 65 far 9 87 10 - 5.0-12.6 HB2 LEU 64 - HA ASP 65 far 4 73 5 - 4.7-6.0 QG2 ILE 91 - HA ASP 65 far 0 90 0 - 7.4-9.2 HB2 LEU 108 - HA ASP 65 far 0 93 0 - 7.5-10.7 Violated in 1 structures by 0.02 A. Peak 8388 from cnoeabs.peaks (0.69, 4.35, 52.40 ppm; 5.88 A): 2 out of 3 assignments used, quality = 0.89: QD2 LEU 66 + HA ASP 65 OK 71 71 100 100 2.6-6.0 2.1/9885=90, 4.5/6634=88...(13) QD2 LEU 39 + HA ASP 65 OK 62 68 100 91 3.2-6.5 6642/6634=34...(13) HB3 LEU 116 - HA ASP 65 far 0 92 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (1.01, 3.82, 56.99 ppm; 3.61 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 66 OK 94 100 95 99 1.7-5.1 8462=70, 8478/4.0=42...(17) QD2 LEU 116 + HA LEU 66 OK 89 100 90 99 2.1-5.7 2.1/9372=56...(28) QD1 LEU 116 + HA LEU 66 OK 84 85 100 99 2.1-4.2 9372=52, 9393/1907=44...(31) HB2 LEU 116 - HA LEU 66 far 0 60 0 - 5.4-7.5 HB2 LEU 39 - HA LEU 66 far 0 63 0 - 5.6-10.0 QG2 THR 110 - HA LEU 66 far 0 73 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 8391 from cnoeabs.peaks (0.98, 1.57, 43.18 ppm; 4.82 A): 5 out of 7 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 100 100 100 100 1.7-4.7 10690/1.8=95...(39) QD2 LEU 116 + HB2 LEU 66 OK 73 73 100 100 1.5-4.2 ~10690=68, 11090=61...(43) QD2 LEU 69 + HB2 LEU 66 OK 64 71 90 100 2.8-7.2 8478/3.1=48, 8462/3.0=46...(28) HB2 LEU 39 + HB2 LEU 66 OK 60 100 60 100 2.7-8.0 3.2/11496=75, ~11497=49...(51) QD1 LEU 29 + HB2 LEU 66 OK 28 76 50 74 4.3-8.8 8070/3.9=37, 8407/4.4=21...(8) HG3 ARG 35 - HB2 LEU 66 far 7 73 10 - 3.7-11.1 QG2 THR 51 - HB2 LEU 66 far 0 71 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8392 from cnoeabs.peaks (1.00, 1.45, 43.18 ppm; 4.64 A): 4 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + HB3 LEU 66 OK 99 99 100 100 1.6-4.7 11090/1.8=89...(44) QD1 LEU 116 + HB3 LEU 66 OK 97 97 100 100 1.5-4.9 10690=83, 9393/3.1=81...(43) QD2 LEU 69 + HB3 LEU 66 OK 83 98 85 100 3.9-7.5 8478/3.1=76, 8462/3.0=72...(29) HB2 LEU 39 + HB3 LEU 66 OK 54 83 65 100 3.6-7.2 3.2/11497=56, ~11496=50...(51) Violated in 0 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (7.51, 3.82, 56.99 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.78: H TYR 70 + HA LEU 66 OK 78 78 100 100 2.5-4.5 4.0/1879=59, 4.8/8462=56...(17) H LEU 95 - HA LEU 66 far 3 68 5 - 6.1-11.0 HE22 GLN 25 - HA LEU 66 far 0 96 0 - 6.9-13.7 Violated in 0 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (6.97, 0.67, 24.82 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 43 + QD2 LEU 66 OK 79 81 100 98 1.8-5.6 2.2/8395=62...(23) QD PHE 38 + QD2 LEU 66 OK 78 96 85 96 3.1-6.7 2.6/8402=27...(24) HH2 TRP 17 - QD2 LEU 66 far 0 81 0 - 9.1-21.5 Violated in 2 structures by 0.02 A. Peak 8395 from cnoeabs.peaks (6.73, 0.67, 24.82 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.81: HZ PHE 43 + QD2 LEU 66 OK 81 87 100 93 2.0-5.7 2.2/11221=37...(18) QE TYR 70 - QD2 LEU 66 poor 12 65 35 54 1.6-8.7 ~4692=36, 4698/2.1=11...(6) Violated in 5 structures by 0.14 A. Peak 8396 from cnoeabs.peaks (6.28, 4.19, 58.85 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.85: QE PHE 38 + HA PHE 67 OK 85 99 90 96 1.6-6.6 2.2/9868=68, 8397/2.8=39...(13) Violated in 7 structures by 0.33 A. Peak 8400 from cnoeabs.peaks (4.33, 0.67, 24.82 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.95: HA ILE 56 + QD2 LEU 66 OK 84 85 100 99 3.4-6.2 3.2/9901=49, ~9864=35...(18) HA ASP 65 + QD2 LEU 66 OK 69 71 100 97 2.6-6.0 3.6/1914=70, 8385/2.1=38...(14) HA TYR 70 - QD2 LEU 66 far 10 100 10 - 5.6-8.2 Violated in 3 structures by 0.03 A. Peak 8402 from cnoeabs.peaks (3.34, 0.67, 24.82 ppm; 4.11 A): 3 out of 3 assignments used, quality = 0.95: HD2 PRO 57 + QD2 LEU 66 OK 82 100 85 97 3.6-6.4 3.8/8400=42, ~10423=39...(19) HD3 PRO 57 + QD2 LEU 66 OK 63 100 65 97 2.7-6.8 3.8/8400=42, ~10423=39...(17) HB3 PHE 38 + QD2 LEU 66 OK 31 89 50 70 3.9-9.3 2.6/8394=30...(8) Violated in 11 structures by 0.27 A. Peak 8403 from cnoeabs.peaks (2.95, 0.67, 24.82 ppm; 4.77 A): 3 out of 7 assignments used, quality = 0.97: HB2 TYR 115 + QD2 LEU 66 OK 95 100 95 100 1.6-6.7 9860/2.1=66, ~9858=62...(33) HB3 TYR 27 + QD2 LEU 66 OK 25 87 55 52 4.4-12.4 2.6/9907=19, 9860/2.1=14...(9) HB3 PHE 67 + QD2 LEU 66 OK 22 100 35 62 5.3-6.9 6655/6652=38...(9) HB2 HIS 14 - QD2 LEU 66 far 0 68 0 - 6.4-17.9 HA VAL 71 - QD2 LEU 66 far 0 81 0 - 8.3-10.4 HB2 ASP 30 - QD2 LEU 66 far 0 65 0 - 8.6-14.2 HE3 LYS 48 - QD2 LEU 66 far 0 100 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 8404 from cnoeabs.peaks (2.71, 0.67, 24.82 ppm; 5.39 A): 5 out of 9 assignments used, quality = 1.00: HB3 TYR 115 + QD2 LEU 66 OK 90 90 100 100 1.7-5.8 9858/2.1=73, 1.8/8403=62...(33) HB2 PHE 43 + QD2 LEU 66 OK 65 83 85 93 4.7-9.3 2.7/11523=46...(13) HB3 TYR 70 + QD2 LEU 66 OK 61 78 95 82 3.8-8.3 ~4692=52, 9897/2.1=36...(10) HB2 PHE 38 + QD2 LEU 66 OK 55 78 75 94 4.1-8.2 2.6/8394=45, 1.8/8402=43...(13) HB3 MET 46 + QD2 LEU 66 OK 39 93 85 49 4.5-9.8 10497/9862=12...(12) HB2 ASP 32 - QD2 LEU 66 far 5 95 5 - 5.8-13.1 HB3 GLU 120 - QD2 LEU 66 lone 2 85 25 8 6.0-10.8 9374/3889=4, 5557/8394=1 HB3 ASP 16 - QD2 LEU 66 far 0 98 0 - 7.6-18.3 HB3 CYS 121 - QD2 LEU 66 far 0 100 0 - 9.4-16.0 Violated in 1 structures by 0.00 A. Peak 8405 from cnoeabs.peaks (0.30, 0.67, 24.82 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.88: QD2 LEU 42 + QD2 LEU 66 OK 88 99 90 99 1.8-5.8 8405=80, 9893/2.1=55...(24) QD1 ILE 91 - QD2 LEU 66 far 0 78 0 - 8.9-10.8 Violated in 6 structures by 0.30 A. Peak 8412 from cnoeabs.peaks (0.97, 4.19, 58.85 ppm; 6.02 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HA PHE 67 OK 93 93 100 100 3.4-5.8 9399/6700=70...(26) QD1 LEU 29 + HA PHE 67 OK 93 93 100 100 3.5-7.3 8442/3.6=58, ~11232=45...(26) HB2 LEU 39 + HA PHE 67 OK 40 100 40 100 5.4-10.0 3.2/8413=83, ~8406=51...(21) HG3 ARG 35 + HA PHE 67 OK 21 92 40 57 3.1-9.5 ~602=9, 863/8413=9...(12) Violated in 0 structures by 0.00 A. Peak 8414 from cnoeabs.peaks (6.82, 1.91, 15.10 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 67 + QE MET 68 OK 99 100 100 99 2.1-4.3 8524/8426=55...(20) HD21 ASN 96 - QE MET 68 far 4 89 5 - 4.8-13.0 H LYS 76 - QE MET 68 far 0 57 0 - 5.9-8.2 Violated in 4 structures by 0.05 A. Peak 8415 from cnoeabs.peaks (6.82, 2.54, 31.81 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 67 + HG3 MET 68 OK 100 100 100 100 2.0-5.9 8417/1.8=91...(21) HD21 ASN 96 - HG3 MET 68 far 9 89 10 - 4.6-15.3 H LYS 76 - HG3 MET 68 far 0 57 0 - 8.3-13.0 Violated in 7 structures by 0.11 A. Peak 8417 from cnoeabs.peaks (6.83, 2.43, 31.81 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 67 + HG2 MET 68 OK 99 99 100 100 1.8-5.5 8414/1995=64...(21) HD21 ASN 96 - HG2 MET 68 far 11 76 15 - 4.4-13.7 HD21 ASN 96 - HG2 MET 11 far 6 63 10 - 2.6-21.2 QD PHE 67 - HB3 PRO 33 far 5 94 5 - 3.9-13.0 HD22 ASN 54 - HG2 MET 11 far 0 85 0 - 6.4-28.5 Violated in 12 structures by 0.33 A. Peak 8418 from cnoeabs.peaks (7.30, 2.43, 31.81 ppm; 4.29 A): 3 out of 11 assignments used, quality = 0.85: H ARG 35 + HB3 PRO 33 OK 70 92 80 95 4.3-6.0 6172/6158=67, 3.6/464=27...(17) H ASP 30 + HG2 MET 68 OK 34 99 45 77 4.0-9.1 3.6/10847=33...(11) H PHE 67 + HG2 MET 68 OK 24 97 25 99 4.4-7.8 6664/6674=66...(18) HZ2 TRP 17 - HG2 MET 11 far 4 76 5 - 5.6-10.6 QE PHE 106 - HG2 MET 11 far 0 70 0 - 5.8-26.6 H ASP 30 - HB3 PRO 33 far 0 94 0 - 6.8-12.1 H PHE 67 - HB3 PRO 33 far 0 90 0 - 7.6-13.6 H ARG 35 - HG2 MET 68 far 0 98 0 - 7.7-11.8 HZ2 TRP 17 - HG2 MET 68 far 0 89 0 - 8.0-24.2 QD TYR 115 - HG2 MET 68 far 0 100 0 - 9.4-14.1 QD TYR 115 - HG2 MET 11 far 0 90 0 - 9.5-21.1 Violated in 13 structures by 0.22 A. Peak 8419 from cnoeabs.peaks (7.32, 1.91, 15.10 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: H ASP 30 - QE MET 68 poor 19 96 20 - 4.0-10.3 H PHE 67 - QE MET 68 far 3 60 5 - 5.2-7.0 H ARG 35 - QE MET 68 far 0 98 0 - 6.5-10.1 Violated in 19 structures by 1.41 A. Peak 8420 from cnoeabs.peaks (4.27, 1.91, 15.10 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.65: HA LEU 95 + QE MET 68 OK 65 100 70 94 3.2-7.8 10942/1995=63...(17) HB THR 99 - QE MET 68 far 0 99 0 - 8.6-14.5 HA3 GLY 78 - QE MET 68 far 0 99 0 - 9.2-12.2 HA ARG 89 - QE MET 68 far 0 83 0 - 9.4-12.1 Violated in 13 structures by 0.92 A. Peak 8421 from cnoeabs.peaks (3.97, 1.91, 15.10 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.86: HA3 GLY 94 + QE MET 68 OK 63 95 80 84 3.1-6.5 1.8/8451=29...(10) HA LEU 69 + QE MET 68 OK 62 63 100 100 4.1-5.6 2.9/1998=60...(28) HA LEU 29 - QE MET 68 far 6 63 10 - 4.4-9.4 HA GLU 75 - QE MET 68 far 0 99 0 - 6.4-8.4 Violated in 11 structures by 0.20 A. Peak 8422 from cnoeabs.peaks (2.97, 1.91, 15.10 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: HA VAL 71 + QE MET 68 OK 99 99 100 100 4.1-5.6 2081/8425=86...(21) HB3 PHE 67 + QE MET 68 OK 85 95 90 100 3.7-6.2 2.6/8414=78...(19) HB2 ASP 30 - QE MET 68 poor 16 95 45 39 3.6-11.0 1.8/8450=29, ~8446=5...(5) HE2 LYS 93 - QE MET 68 poor 10 92 45 24 2.9-10.7 ~8447=8, ~8447=4...(7) HE3 LYS 93 - QE MET 68 poor 9 71 50 26 2.8-10.3 8447/1995=8...(10) HB3 TYR 27 - QE MET 68 far 0 100 0 - 7.7-12.8 HA VAL 82 - QE MET 68 far 0 89 0 - 10.0-12.2 Violated in 4 structures by 0.09 A. Peak 8423 from cnoeabs.peaks (1.17, 1.91, 15.10 ppm; 4.32 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 72 + QE MET 68 OK 100 100 100 100 2.0-5.3 3.4/8454=68, 3.1/9910=59...(40) QD1 LEU 69 + QE MET 68 OK 43 100 45 96 5.0-7.3 2036/1998=50...(22) QD1 LEU 26 - QE MET 68 poor 20 97 30 69 3.9-7.5 8441/1991=25...(15) HG2 LYS 76 - QE MET 68 far 0 100 0 - 6.4-8.2 QG2 THR 92 - QE MET 68 far 0 93 0 - 6.9-8.8 HB3 LEU 108 - QE MET 68 far 0 87 0 - 8.4-11.9 QG2 THR 18 - QE MET 68 far 0 60 0 - 9.1-19.8 Violated in 9 structures by 0.12 A. Peak 8424 from cnoeabs.peaks (0.76, 1.91, 15.10 ppm; 2.50 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 72 + QE MET 68 OK 92 100 100 92 1.6-3.5 2.1/9910=28...(33) QD1 LEU 72 + QE MET 68 OK 91 99 100 92 1.5-3.9 9910=32, 10171/8425=22...(29) QD2 LEU 95 - QE MET 68 poor 18 95 30 63 3.5-6.0 9076/1995=14...(19) QG2 THR 74 - QE MET 68 far 0 85 0 - 4.7-8.4 QG2 VAL 73 - QE MET 68 far 0 98 0 - 4.9-6.8 QD2 LEU 126 - QE MET 68 far 0 68 0 - 5.9-9.0 QD1 LEU 108 - QE MET 68 far 0 87 0 - 7.3-10.3 QD1 LEU 79 - QE MET 68 far 0 89 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 8425 from cnoeabs.peaks (0.58, 1.91, 15.10 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 71 + QE MET 68 OK 98 100 100 99 1.8-3.2 8514=51, 2.1/8426=48...(25) QD1 ILE 56 - QE MET 68 far 0 83 0 - 7.0-10.9 QD1 LEU 66 - QE MET 68 far 0 100 0 - 7.2-8.2 QD1 ILE 58 - QE MET 68 far 0 85 0 - 10.0-12.7 Violated in 2 structures by 0.02 A. Peak 8426 from cnoeabs.peaks (0.23, 1.91, 15.10 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QE MET 68 OK 100 100 100 100 2.2-3.7 8520=82, 2.1/8425=78...(27) Violated in 4 structures by 0.05 A. Peak 8427 from cnoeabs.peaks (0.77, 2.54, 31.81 ppm; 3.05 A): 3 out of 8 assignments used, quality = 0.98: QD2 LEU 72 + HG3 MET 68 OK 82 98 85 98 1.6-5.2 2.1/9912=43...(39) QD1 LEU 72 + HG3 MET 68 OK 74 95 80 98 2.5-4.8 9912=44, 9910/1996=30...(41) QD2 LEU 95 + HG3 MET 68 OK 67 99 75 90 1.6-5.9 10095=33, 9076/1.8=32...(27) QG2 VAL 73 - HG3 MET 68 far 0 92 0 - 5.5-9.0 QD1 LEU 108 - HG3 MET 68 far 0 73 0 - 6.9-11.0 QG2 THR 74 - HG3 MET 68 far 0 95 0 - 6.9-11.9 QD2 LEU 126 - HG3 MET 68 far 0 83 0 - 8.8-12.7 QD1 LEU 79 - HG3 MET 68 far 0 97 0 - 9.5-12.7 Violated in 7 structures by 0.14 A. Peak 8428 from cnoeabs.peaks (0.78, 2.43, 31.81 ppm; 3.23 A): 3 out of 11 assignments used, quality = 0.99: QD2 LEU 95 + HG2 MET 68 OK 91 100 95 96 1.8-5.0 9076=42, 10095/1.8=37...(31) QD2 LEU 72 + HG2 MET 68 OK 78 83 95 99 3.0-4.9 ~9912=32, ~9945=30...(42) QD1 LEU 72 + HG2 MET 68 OK 61 73 85 98 4.0-5.0 9912/1.8=32...(42) QG2 VAL 73 - HG2 MET 68 far 0 68 0 - 6.8-9.4 QD2 LEU 95 - HG2 MET 11 far 0 90 0 - 7.8-19.3 QG2 THR 74 - HG2 MET 68 far 0 100 0 - 8.3-11.7 QD2 LEU 72 - HB3 PRO 33 far 0 76 0 - 8.7-15.8 QG2 THR 74 - HB3 PRO 33 far 0 96 0 - 9.0-19.2 QD2 LEU 95 - HB3 PRO 33 far 0 95 0 - 9.1-15.6 QD2 LEU 72 - HG2 MET 11 far 0 70 0 - 9.3-21.9 QD2 LEU 126 - HG2 MET 68 far 0 98 0 - 9.9-13.2 Violated in 11 structures by 0.10 A. Peak 8429 from cnoeabs.peaks (0.78, 1.82, 30.27 ppm; 3.32 A): 5 out of 14 assignments used, quality = 1.00: QD2 LEU 95 + HB3 MET 68 OK 82 100 85 97 1.6-5.7 8430/1.8=35, 9930/4.4=31...(36) QG1 VAL 80 + HB VAL 80 OK 78 78 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HB3 MET 68 OK 74 83 90 99 1.5-5.4 ~9912=23, ~9945=22...(53) QD1 LEU 72 + HB3 MET 68 OK 51 73 70 99 2.2-5.9 9912/2.9=27, 2.1/2144=18...(53) QD1 LEU 79 + HB VAL 80 OK 34 90 40 95 3.3-6.6 2428/2.1=27, 2408/3.0=24...(36) QG2 VAL 73 - HB3 MET 68 far 3 68 5 - 4.6-8.2 QD2 LEU 126 - HB VAL 80 far 0 86 0 - 5.3-10.4 QD1 ILE 136 - HB VAL 80 far 0 58 0 - 5.5-7.1 QG2 THR 74 - HB VAL 80 far 0 90 0 - 5.8-8.8 QG2 THR 74 - HB3 MET 68 far 0 100 0 - 7.1-11.3 QG2 VAL 73 - HB VAL 80 far 0 56 0 - 7.5-8.3 QD1 LEU 79 - HB3 MET 68 far 0 100 0 - 8.2-12.8 QD2 LEU 126 - HB3 MET 68 far 0 98 0 - 8.6-11.9 QD1 ILE 136 - HB2 ARG 141 far 0 69 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 8430 from cnoeabs.peaks (0.79, 1.66, 30.27 ppm; 3.11 A): 4 out of 7 assignments used, quality = 0.97: QD2 LEU 95 + HB2 MET 68 OK 89 98 95 96 1.7-5.6 3153=27, 9930/4.4=26...(38) QD2 LEU 72 + HB2 MET 68 OK 55 71 80 97 2.1-5.2 ~9912=20, ~9945=19...(47) QD1 LEU 72 + HB2 MET 68 OK 26 60 45 96 3.5-6.1 9912/2.9=17, 8428/2.9=13...(44) QD1 LEU 95 + HB2 MET 68 OK 21 57 40 94 3.7-8.1 2.1/3153=19, ~9076=14...(44) QG2 THR 74 - HB2 MET 68 far 0 100 0 - 7.8-11.0 QD1 LEU 79 - HB2 MET 68 far 0 100 0 - 8.5-11.9 QD2 LEU 126 - HB2 MET 68 far 0 100 0 - 9.3-12.0 Violated in 5 structures by 0.10 A. Peak 8433 from cnoeabs.peaks (0.22, 2.43, 31.81 ppm; 6.32 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 71 + HG2 MET 68 OK 90 90 100 100 4.2-6.6 8435/1.8=99, 8439/3.7=97...(34) QG2 VAL 71 - HB3 PRO 33 far 4 83 5 - 4.9-15.3 Violated in 3 structures by 0.03 A. Peak 8434 from cnoeabs.peaks (0.57, 2.54, 31.81 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.97: QG1 VAL 71 + HG3 MET 68 OK 97 97 100 100 3.8-6.8 8425/1996=99...(30) QD1 ILE 56 - HG3 MET 68 far 7 71 10 - 6.7-12.9 QD1 LEU 66 - HG3 MET 68 far 5 100 5 - 6.3-9.7 QD1 ILE 58 - HG3 MET 68 far 0 93 0 - 9.7-13.7 QG2 ILE 58 - HG3 MET 68 far 0 99 0 - 9.7-14.9 Violated in 4 structures by 0.17 A. Peak 8435 from cnoeabs.peaks (0.24, 2.54, 31.81 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HG3 MET 68 OK 100 100 100 100 3.5-6.9 8426/1996=97...(31) Violated in 10 structures by 0.27 A. Peak 8438 from cnoeabs.peaks (0.59, 3.84, 55.33 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.1-4.1 2.1/8506=85...(32) QD1 LEU 66 - HA MET 68 far 0 96 0 - 6.9-8.1 QG2 ILE 58 - HA ALA 104 far 0 81 0 - 7.0-10.4 QD1 ILE 56 - HA MET 68 far 0 98 0 - 7.2-12.0 QD1 ILE 58 - HA ALA 104 far 0 43 0 - 8.3-11.7 QD1 LEU 66 - HA ALA 104 far 0 78 0 - 8.6-10.3 QD1 ILE 56 - HA ALA 104 far 0 82 0 - 8.8-11.7 Violated in 2 structures by 0.02 A. Peak 8439 from cnoeabs.peaks (0.23, 3.84, 55.33 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HA MET 68 OK 100 100 100 100 2.0-4.0 8506=99, 2.1/8438=63...(30) Violated in 5 structures by 0.05 A. Peak 8444 from cnoeabs.peaks (2.99, 3.84, 55.33 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.87: HA VAL 71 + HA MET 68 OK 87 87 100 100 4.5-5.7 3.2/8506=86, 2.9/6719=86...(23) HB2 ASP 30 - HA MET 68 far 14 96 15 - 5.8-13.3 HD3 ARG 35 - HA MET 68 far 4 73 5 - 5.9-14.1 HB3 TYR 27 - HA MET 68 far 0 81 0 - 8.1-13.0 Violated in 19 structures by 0.39 A. Peak 8445 from cnoeabs.peaks (3.04, 2.54, 31.81 ppm; 5.95 A): 2 out of 8 assignments used, quality = 0.98: HB3 ASP 65 + HG3 MET 68 OK 95 100 95 100 2.9-7.5 ~11529=67, 11480/2.9=66...(20) HB2 PHE 67 + HG3 MET 68 OK 60 100 60 100 4.9-8.0 2.6/8415=92, 4.4/1983=84...(21) HE2 LYS 34 - HG3 MET 68 poor 15 89 35 47 3.8-19.0 ~8450=18, 8450/1996=11...(8) HE3 LYS 34 - HG3 MET 68 poor 10 81 25 52 4.1-18.6 ~8450=19, 8450/1996=11...(11) HD3 ARG 35 - HG3 MET 68 far 4 78 5 - 5.8-15.0 HB2 TYR 27 - HG3 MET 68 far 0 78 0 - 8.1-14.4 HE2 LYS 36 - HG3 MET 68 far 0 78 0 - 9.6-17.4 HE3 LYS 36 - HG3 MET 68 far 0 76 0 - 9.9-16.5 Violated in 2 structures by 0.05 A. Peak 8446 from cnoeabs.peaks (3.05, 2.43, 31.81 ppm; 4.69 A): 4 out of 14 assignments used, quality = 0.99: HB3 ASP 65 + HG2 MET 68 OK 98 99 100 99 1.9-6.1 11480/2.9=47, ~11529=43...(23) HE3 LYS 34 + HB3 PRO 33 OK 25 90 30 93 2.6-9.2 2.9/10807=48...(29) HB2 PHE 67 + HG2 MET 68 OK 25 99 25 100 3.9-8.2 2.6/8417=78, 4.4/6674=61...(21) HE2 LYS 34 + HB3 PRO 33 OK 22 94 25 93 4.1-9.0 2.9/10807=48...(30) HB3 ASP 30 - HG2 MET 68 poor 17 83 40 52 3.2-11.5 8450/1995=21...(11) HE2 LYS 34 - HG2 MET 68 poor 10 99 25 42 4.5-18.1 8450/1995=12, ~8450=12...(12) HE3 LYS 34 - HG2 MET 68 far 10 97 10 - 4.1-17.5 HB2 PHE 67 - HB3 PRO 33 far 5 94 5 - 5.1-13.6 HB3 ASP 30 - HB3 PRO 33 far 4 76 5 - 4.5-12.9 HB2 HIS 10 - HG2 MET 11 lone 0 90 30 1 5.0-7.8 HB2 TYR 27 - HB3 PRO 33 far 0 89 0 - 6.2-14.6 HB2 TYR 27 - HG2 MET 68 far 0 96 0 - 6.9-13.3 HB2 TYR 27 - HG2 MET 11 far 0 84 0 - 7.6-26.3 HB3 ASP 65 - HB3 PRO 33 far 0 94 0 - 9.8-17.0 Violated in 5 structures by 0.05 A. Peak 8447 from cnoeabs.peaks (2.94, 2.43, 31.81 ppm; 6.80 A): 6 out of 13 assignments used, quality = 1.00: HB3 PHE 67 + HG2 MET 68 OK 93 93 100 100 3.0-6.6 2.6/8417=100...(24) HE2 LYS 61 + HG2 MET 11 OK 67 91 85 88 4.9-10.7 9764/3.3=52, ~9764=41...(7) HE3 LYS 93 + HG2 MET 68 OK 58 100 70 83 3.4-13.0 11335/11372=56...(18) HE3 LYS 61 + HG2 MET 11 OK 44 91 55 88 4.4-11.5 ~9764=47, 9764/3.3=46...(7) HD2 ARG 35 + HB3 PRO 33 OK 26 61 65 66 4.3-10.9 5.4/8418=44...(6) HE2 LYS 93 + HG2 MET 68 OK 22 96 65 35 4.9-13.7 11327/1981=5...(15) HD2 ARG 35 - HG2 MET 68 poor 17 68 25 - 6.5-13.4 HE2 LYS 93 - HG2 MET 11 poor 17 84 20 - 2.6-27.0 HB2 HIS 14 - HG2 MET 11 poor 16 82 25 78 6.6-12.7 ~11057=77 HE3 LYS 93 - HG2 MET 11 far 14 91 15 - 4.0-25.8 HB3 PHE 67 - HB3 PRO 33 far 13 86 15 - 6.4-13.0 HB2 PHE 106 - HG2 MET 11 far 4 81 5 - 8.0-26.3 HD2 ARG 35 - HG2 MET 11 far 0 56 0 - 9.3-30.8 Violated in 0 structures by 0.00 A. Peak 8450 from cnoeabs.peaks (3.04, 1.91, 15.10 ppm; 4.59 A): 2 out of 8 assignments used, quality = 0.90: HB2 PHE 67 + QE MET 68 OK 75 100 75 100 4.5-7.3 2.6/8414=81, 4.4/1991=44...(20) HB3 ASP 65 + QE MET 68 OK 58 100 65 90 4.3-7.6 11480/4.2=36...(17) HE2 LYS 34 - QE MET 68 poor 11 95 50 22 3.7-15.0 4593/8414=5, 8446/1995=4...(8) HD3 ARG 35 - QE MET 68 far 10 68 15 - 4.3-12.5 HE3 LYS 34 - QE MET 68 poor 9 89 45 24 3.7-14.9 4593/8414=4, 1.8/2760=4...(9) HB3 ASP 30 - QE MET 68 poor 9 68 55 25 2.7-11.6 8446/1995=8, 1.8/8422=7...(6) HB2 TYR 27 - QE MET 68 far 0 87 0 - 8.4-13.3 HB3 TRP 88 - QE MET 68 far 0 68 0 - 9.2-12.5 Violated in 17 structures by 0.41 A. Peak 8451 from cnoeabs.peaks (3.68, 1.91, 15.10 ppm; 6.25 A): 2 out of 2 assignments used, quality = 0.85: HA ILE 91 + QE MET 68 OK 70 73 100 96 4.4-7.0 3.2/11577=47...(16) HA THR 92 + QE MET 68 OK 51 73 80 87 6.1-8.4 9061/8420=76...(9) Violated in 2 structures by 0.02 A. Peak 8454 from cnoeabs.peaks (8.57, 1.91, 15.10 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 72 + QE MET 68 OK 100 100 100 100 1.5-3.4 2103/8425=59...(25) Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (8.30, 1.91, 15.10 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: H VAL 71 + QE MET 68 OK 100 100 100 100 3.3-5.0 6731/8425=78...(19) H GLN 25 - QE MET 68 far 7 71 10 - 4.8-11.7 H THR 99 - QE MET 68 far 0 93 0 - 7.7-13.4 H LEU 39 - QE MET 68 far 0 63 0 - 8.5-12.5 H LEU 64 - QE MET 68 far 0 98 0 - 9.6-11.8 Violated in 5 structures by 0.11 A. Peak 8457 from cnoeabs.peaks (6.93, 1.17, 23.77 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.94: QD TYR 112 + QD1 LEU 69 OK 94 100 95 99 1.8-5.2 8459/2.1=61, 4709/2.1=37...(21) H LEU 29 - QD1 LEU 69 far 0 83 0 - 7.4-11.6 QD PHE 23 - QD1 LEU 69 far 0 99 0 - 8.7-13.3 HE21 GLN 22 - QD1 LEU 69 far 0 57 0 - 8.8-18.6 HD21 ASN 139 - QD1 LEU 69 far 0 87 0 - 9.9-13.9 Violated in 5 structures by 0.24 A. Peak 8458 from cnoeabs.peaks (6.53, 1.17, 23.77 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.97: HZ3 TRP 88 + QD1 LEU 69 OK 97 100 100 97 1.6-4.5 2.4/9888=52, 2.5/9880=52...(14) HE22 GLN 22 - QD1 LEU 69 far 0 85 0 - 8.8-19.5 Violated in 2 structures by 0.04 A. Peak 8459 from cnoeabs.peaks (6.94, 1.01, 26.03 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.98: QD TYR 112 + QD2 LEU 69 OK 98 99 100 99 1.5-4.4 8457/2.1=73, 4709/2.1=43...(21) QD PHE 38 - QD2 LEU 69 far 3 65 5 - 4.7-10.4 H LEU 29 - QD2 LEU 69 far 0 68 0 - 7.4-11.6 QD PHE 23 - QD2 LEU 69 far 0 100 0 - 9.0-14.1 Violated in 3 structures by 0.07 A. Peak 8460 from cnoeabs.peaks (6.91, 1.86, 26.80 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.92: QD TYR 112 + HG LEU 69 OK 92 92 100 100 1.5-4.8 8457/2.1=83, 8459/2.1=70...(21) HE21 GLN 111 - HG LEU 69 far 6 60 10 - 3.8-11.9 HE21 GLN 25 - HG LEU 69 far 0 81 0 - 8.1-15.3 Violated in 1 structures by 0.00 A. Peak 8461 from cnoeabs.peaks (3.19, 1.17, 23.77 ppm; 6.22 A): 1 out of 5 assignments used, quality = 1.00: HA VAL 73 + QD1 LEU 69 OK 100 100 100 100 4.3-7.7 8985/9895=95...(29) HD3 ARG 124 - QD1 LEU 69 poor 15 60 25 - 5.8-10.8 HB3 TYR 117 - QD1 LEU 69 far 9 57 15 - 7.0-11.1 HG3 MET 46 - QD1 LEU 69 far 0 65 0 - 8.1-13.6 HD3 ARG 55 - QD1 LEU 69 far 0 100 0 - 9.7-15.7 Violated in 6 structures by 0.26 A. Peak 8462 from cnoeabs.peaks (3.83, 1.01, 26.03 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 66 + QD2 LEU 69 OK 99 100 100 99 1.7-5.1 4.0/8478=53, 1881/3.2=47...(17) HA MET 68 - QD2 LEU 69 far 0 89 0 - 5.8-7.1 HA THR 110 - QD2 LEU 69 far 0 96 0 - 5.8-8.3 HA ALA 104 - QD2 LEU 69 far 0 92 0 - 5.9-9.7 HA LEU 72 - QD2 LEU 69 far 0 73 0 - 6.7-9.2 HD2 PRO 118 - QD2 LEU 69 far 0 100 0 - 7.7-12.9 HA GLN 133 - QD2 LEU 69 far 0 99 0 - 9.4-12.5 Violated in 3 structures by 0.07 A. Peak 8463 from cnoeabs.peaks (3.23, 1.01, 26.03 ppm; 5.52 A): 1 out of 8 assignments used, quality = 0.68: HB2 TYR 112 + QD2 LEU 69 OK 68 68 100 100 1.6-4.6 2.7/8459=98, ~8457=76...(22) HB3 TYR 117 - QD2 LEU 69 far 10 98 10 - 6.6-12.4 HD3 ARG 124 - QD2 LEU 69 far 5 97 5 - 6.7-12.1 HG3 MET 46 - QD2 LEU 69 far 5 96 5 - 6.7-13.9 HD2 ARG 140 - QD2 LEU 69 far 0 100 0 - 9.1-12.9 HD3 ARG 140 - QD2 LEU 69 far 0 97 0 - 9.5-13.1 HD2 ARG 89 - QD2 LEU 69 far 0 81 0 - 9.7-13.8 HD3 ARG 89 - QD2 LEU 69 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8464 from cnoeabs.peaks (3.37, 1.01, 26.03 ppm; 5.75 A): 1 out of 2 assignments used, quality = 0.30: HD2 PRO 57 + QD2 LEU 69 OK 30 60 100 50 3.8-7.2 8521/8478=22...(9) HA THR 74 - QD2 LEU 69 far 0 57 0 - 7.7-10.7 Violated in 7 structures by 0.22 A. Peak 8465 from cnoeabs.peaks (3.82, 1.17, 23.77 ppm; 4.64 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 69 OK 100 100 100 100 1.6-4.8 8462/2.1=86, 1881/3.2=59...(22) HA MET 68 + QD1 LEU 69 OK 51 78 65 99 4.7-7.1 3.6/2036=69, 4.9/2037=59...(28) HA LEU 72 - QD1 LEU 69 far 6 60 10 - 6.0-9.0 HA THR 110 - QD1 LEU 69 far 5 99 5 - 5.8-8.9 HA ALA 104 - QD1 LEU 69 far 4 83 5 - 6.1-9.9 HD2 PRO 118 - QD1 LEU 69 far 0 98 0 - 8.6-11.7 HB2 SER 127 - QD1 LEU 69 far 0 76 0 - 9.7-13.8 HA GLN 133 - QD1 LEU 69 far 0 95 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.78, 4.00, 58.18 ppm; 3.21 A): 4 out of 16 assignments used, quality = 0.99: QD2 LEU 95 + HA LEU 69 OK 77 100 80 97 1.5-5.4 2.1/9066=46, 9930/2.9=45...(34) QG2 VAL 73 + HA LEU 69 OK 74 83 100 89 2.1-4.2 8573=28, 3.9/6753=24...(22) QD2 LEU 72 + HA LEU 69 OK 74 93 85 93 1.9-5.9 2.1/9957=24...(30) QD1 LEU 72 + HA LEU 69 OK 23 87 30 88 4.2-6.0 9957=21, 3.1/2004=17...(29) QD1 LEU 108 - HA LEU 69 far 6 60 10 - 4.6-6.9 QD1 ILE 136 - HA LYS 114 far 3 57 5 - 4.3-6.9 QD2 LEU 126 - HA GLU 122 far 0 90 0 - 4.9-7.8 QD1 LEU 79 - HA LEU 69 far 0 99 0 - 5.2-9.1 QG2 THR 74 - HA LEU 69 far 0 99 0 - 5.9-9.6 QD1 LEU 79 - HA LYS 114 far 0 73 0 - 7.3-9.0 QG2 THR 74 - HA GLU 122 far 0 97 0 - 7.6-10.2 QD2 LEU 126 - HA LEU 69 far 0 92 0 - 7.9-11.2 QD1 ILE 136 - HA LEU 69 far 0 85 0 - 9.1-11.4 QD1 LEU 79 - HA GLU 122 far 0 98 0 - 9.4-12.2 QG2 VAL 73 - HA LYS 114 far 0 55 0 - 9.6-11.4 QD1 LEU 108 - HA LYS 114 far 0 38 0 - 9.7-11.8 Violated in 1 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (0.79, 1.38, 41.39 ppm; 4.19 A): 3 out of 7 assignments used, quality = 0.97: QD2 LEU 95 + HB2 LEU 69 OK 92 97 95 100 1.7-5.8 9930/4.0=56, ~9072=43...(33) QD1 LEU 95 + HB2 LEU 69 OK 53 60 90 98 1.9-6.4 9072/1.8=30...(31) QD2 LEU 72 + HB2 LEU 69 OK 29 68 45 95 3.7-7.3 ~9957=24, 8466/6691=24...(34) QD1 LEU 79 - HB2 LEU 69 far 5 99 5 - 5.6-9.7 QG2 THR 74 - HB2 LEU 69 far 0 100 0 - 6.9-10.9 QD2 LEU 126 - HB2 LEU 69 far 0 100 0 - 7.6-12.2 HG LEU 42 - HB2 LEU 69 far 0 63 0 - 7.7-13.2 Violated in 3 structures by 0.06 A. Peak 8470 from cnoeabs.peaks (0.80, 1.90, 41.39 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 95 + HB3 LEU 69 OK 81 96 85 100 1.7-6.9 9066/3.0=61, 9072=42...(42) QD2 LEU 95 + HB3 LEU 69 OK 59 65 90 99 1.9-6.2 ~9066=39, 9930/4.0=38...(33) QD1 LEU 79 - HB3 LEU 69 poor 16 76 30 71 4.2-8.6 8720/8939=13...(15) QG2 THR 74 - HB3 LEU 69 far 0 81 0 - 6.4-10.9 HG LEU 42 - HB3 LEU 69 far 0 97 0 - 6.8-13.5 QD2 LEU 126 - HB3 LEU 69 far 0 93 0 - 8.0-12.7 Violated in 6 structures by 0.22 A. Peak 8471 from cnoeabs.peaks (0.78, 1.86, 26.80 ppm; 4.02 A): 3 out of 8 assignments used, quality = 0.98: QD2 LEU 95 + HG LEU 69 OK 84 100 85 99 3.5-7.2 9930/4.6=43, ~9072=28...(29) QG2 VAL 73 + HG LEU 69 OK 80 81 100 99 3.1-5.1 8597=50, ~9936=35...(29) QD1 LEU 79 + HG LEU 69 OK 51 100 60 85 3.6-8.4 8719/8460=42...(18) QD2 LEU 72 - HG LEU 69 poor 17 92 25 75 4.3-8.3 11723/3.7=19...(18) QG2 THR 74 - HG LEU 69 far 0 99 0 - 6.0-10.6 QD1 LEU 72 - HG LEU 69 far 0 85 0 - 6.4-8.7 QD2 LEU 126 - HG LEU 69 far 0 93 0 - 7.2-12.4 QD1 ILE 136 - HG LEU 69 far 0 83 0 - 7.3-9.9 Violated in 1 structures by 0.01 A. Peak 8472 from cnoeabs.peaks (0.63, 1.86, 26.80 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + HG LEU 69 OK 100 100 100 100 2.3-5.8 8478/2.1=93...(23) QD2 LEU 79 + HG LEU 69 OK 71 99 75 96 4.3-7.7 8717/8460=64...(19) QD1 LEU 126 - HG LEU 69 poor 10 97 25 41 5.8-10.7 10249/8592=12...(8) Violated in 0 structures by 0.00 A. Peak 8473 from cnoeabs.peaks (0.75, 1.17, 23.77 ppm; 2.57 A): 4 out of 9 assignments used, quality = 0.96: QG2 VAL 73 + QD1 LEU 69 OK 77 100 80 96 1.6-4.8 8595=41, 8593/9895=22...(27) QD1 LEU 108 + QD1 LEU 69 OK 50 99 60 84 2.5-5.8 3.2/9894=16...(30) QD2 LEU 108 + QD1 LEU 69 OK 44 73 80 75 1.6-5.5 3.2/9894=16, 3504=14...(25) QD2 LEU 95 + QD1 LEU 69 OK 43 76 70 81 1.3-6.4 3.1/9893=21, 2.1/9074=15...(27) QD2 LEU 72 - QD1 LEU 69 poor 17 99 25 69 2.7-6.7 8542/9895=20...(22) QD1 LEU 79 - QD1 LEU 69 poor 13 65 40 50 2.6-6.6 2.1/11376=10...(13) QG2 THR 74 - QD1 LEU 69 far 0 60 0 - 4.4-9.2 QD1 LEU 72 - QD1 LEU 69 far 0 100 0 - 4.6-8.0 QD1 ILE 136 - QD1 LEU 69 far 0 100 0 - 6.3-9.7 Violated in 4 structures by 0.07 A. Peak 8477 from cnoeabs.peaks (0.75, 1.01, 26.03 ppm; 3.05 A): 4 out of 7 assignments used, quality = 0.98: QG2 VAL 73 + QD2 LEU 69 OK 86 99 90 96 2.3-5.1 8595/2.1=33, 8597/2.1=31...(29) QD2 LEU 108 + QD2 LEU 69 OK 59 87 75 90 1.7-5.7 3504/2.1=21, 3.2/2049=19...(31) QD1 LEU 108 + QD2 LEU 69 OK 54 100 60 89 2.1-5.9 3.2/2049=19, 8473/2.1=19...(30) QD2 LEU 95 + QD2 LEU 69 OK 41 60 80 85 2.4-6.2 2.1/10116=19, ~9893=14...(25) QD2 LEU 72 - QD2 LEU 69 far 14 95 15 - 4.2-7.7 QD1 ILE 136 - QD2 LEU 69 far 0 99 0 - 5.1-8.5 QD1 LEU 72 - QD2 LEU 69 far 0 98 0 - 5.9-8.1 Violated in 9 structures by 0.13 A. Peak 8478 from cnoeabs.peaks (0.62, 1.01, 26.03 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 64 + QD2 LEU 69 OK 95 98 100 97 1.5-4.0 10624=65, 11376/2.1=36...(31) QD2 LEU 79 - QD2 LEU 69 poor 20 100 20 - 4.1-6.5 QD1 ILE 56 - QD2 LEU 69 poor 7 71 40 23 2.6-6.4 11154/8462=8...(10) QD1 LEU 126 - QD2 LEU 69 far 0 92 0 - 5.2-10.1 Violated in 4 structures by 0.11 A. Peak 8479 from cnoeabs.peaks (1.00, 4.33, 62.26 ppm; 3.77 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HA TYR 70 OK 98 99 100 100 2.5-5.0 9371=56, 9399/2.9=54...(24) QD2 LEU 69 + HA TYR 70 OK 65 96 70 96 2.4-5.8 8459/8491=33...(18) QD2 LEU 116 + HA TYR 70 OK 34 97 35 100 4.0-7.4 2.1/9371=49, 9375=41...(21) HG12 ILE 136 - HA TYR 70 far 0 99 0 - 9.7-12.1 Violated in 2 structures by 0.05 A. Peak 8480 from cnoeabs.peaks (0.79, 4.33, 62.26 ppm; 4.27 A): 3 out of 8 assignments used, quality = 0.98: QD1 LEU 79 + HA TYR 70 OK 90 99 95 95 2.7-5.8 8719/8491=52...(24) QG2 THR 74 + HA TYR 70 OK 65 100 70 94 3.4-7.0 8761=58, 4.0/6771=43...(16) QD2 LEU 126 + HA TYR 70 OK 31 100 45 70 4.5-8.8 8761=40, 2196/6771=18...(11) QD2 LEU 72 - HA TYR 70 poor 15 68 35 64 4.7-7.5 2148/6754=26...(11) QD2 LEU 95 - HA TYR 70 poor 10 97 25 40 4.3-8.9 8468/4.9=14...(8) QD1 LEU 95 - HA TYR 70 far 9 60 15 - 5.0-9.1 HG LEU 42 - HA TYR 70 far 0 63 0 - 6.7-11.8 QG1 VAL 80 - HA TYR 70 far 0 98 0 - 8.7-11.1 Violated in 1 structures by 0.02 A. Peak 8484 from cnoeabs.peaks (0.99, 3.15, 38.83 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 70 OK 100 100 100 100 1.8-5.1 9373=68, 2.1/9376=54...(21) QD2 LEU 116 + HB2 TYR 70 OK 72 90 80 100 2.4-6.7 2.1/9373=58, 9376=51...(21) QD2 LEU 69 - HB2 TYR 70 poor 20 89 30 75 2.9-6.7 4.8/6711=40, 8479/3.0=21...(8) HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 7.6-13.6 HG12 ILE 136 - HB2 TYR 70 far 0 100 0 - 9.9-14.9 Violated in 1 structures by 0.05 A. Peak 8485 from cnoeabs.peaks (0.99, 2.73, 38.83 ppm; 4.12 A): 5 out of 8 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 70 OK 100 100 100 100 1.6-4.4 9373/1.8=67, 9371/3.0=57...(22) QD2 LEU 116 + HB3 TYR 70 OK 77 90 85 100 2.0-6.5 9376/1.8=53, ~9373=46...(25) QD2 LEU 69 + HB3 TYR 70 OK 67 89 90 84 2.4-5.7 4.8/6712=45, 8479/3.0=23...(12) QD2 LEU 116 + HB2 PHE 38 OK 29 61 70 69 2.6-8.4 9402/2.6=22, ~9398=17...(14) HB2 LEU 39 + HB2 PHE 38 OK 23 66 35 99 4.7-6.9 3.3/6258=43, ~6259=36...(27) QD1 LEU 116 - HB2 PHE 38 poor 15 73 20 - 3.1-10.1 QD2 LEU 69 - HB2 PHE 38 far 0 59 0 - 6.5-12.0 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 8486 from cnoeabs.peaks (4.16, 6.70, 117.94 ppm; 5.38 A): 3 out of 9 assignments used, quality = 0.73: HA GLU 120 + QE TYR 70 OK 40 100 100 40 1.8-6.4 4007/4.5=16, ~4606=11...(4) HA PHE 38 + QE TYR 70 OK 37 97 55 70 5.1-11.6 ~8109=29, ~9810=26...(7) HG1 THR 74 + QE TYR 70 OK 27 96 75 38 2.6-10.0 8509/4698=20, ~9933=13...(4) HA CYS 121 - QE TYR 70 poor 16 63 50 50 4.8-10.3 3.0/11386=46, ~4606=3, ~5606=3 HA LEU 126 - QE TYR 70 far 15 98 15 - 4.4-11.5 HA3 GLY 125 - QE TYR 70 lone 3 100 35 7 3.9-12.3 4048/11386=6 HA LEU 64 - QE TYR 70 far 0 95 0 - 7.6-14.0 HA GLU 131 - QE TYR 70 far 0 92 0 - 9.1-17.6 HA TRP 88 - QE TYR 70 far 0 96 0 - 9.7-13.4 Violated in 2 structures by 0.06 A. Peak 8487 from cnoeabs.peaks (3.17, 6.70, 117.94 ppm; 5.61 A): 1 out of 3 assignments used, quality = 0.73: HB2 TYR 70 + QE TYR 70 OK 73 73 100 100 4.4-4.5 4.5=100 HA VAL 73 - QE TYR 70 far 0 87 0 - 7.3-9.6 HD3 ARG 55 - QE TYR 70 far 0 92 0 - 9.8-20.1 Violated in 0 structures by 0.00 A. Peak 8491 from cnoeabs.peaks (6.92, 4.33, 62.26 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.93: QD TYR 112 + HA TYR 70 OK 93 93 100 99 2.0-4.4 2.2/8492=63, 8488/2.9=44...(13) Violated in 1 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (6.77, 4.33, 62.26 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 112 + HA TYR 70 OK 95 96 100 100 1.6-4.9 2.2/8491=84...(16) H LYS 76 - HA TYR 70 far 0 83 0 - 7.3-9.0 Violated in 1 structures by 0.00 A. Peak 8496 from cnoeabs.peaks (0.78, 2.97, 66.88 ppm; 3.98 A): 6 out of 16 assignments used, quality = 1.00: QG2 THR 74 + HA VAL 71 OK 98 99 100 99 1.7-4.9 3.0/8503=70, 4.0/6772=49...(20) QD2 LEU 72 + HA VAL 71 OK 60 92 65 100 4.4-7.1 2141/3.6=55, ~10171=34...(33) QD2 LEU 126 + HA VAL 71 OK 56 93 80 75 3.3-6.5 2196/6772=21, 9955=18...(12) QD1 LEU 72 + HA VAL 71 OK 51 85 60 99 3.9-6.9 2149/3.6=47...(33) QG2 VAL 73 + HA VAL 82 OK 32 43 75 100 4.0-5.9 11036/2.4=55...(33) QG2 VAL 73 + HA VAL 71 OK 21 81 30 85 4.2-6.7 4.4/6772=44, 9925/3.6=36...(11) QD1 LEU 79 - HA VAL 82 far 9 60 15 - 5.3-6.8 QD2 LEU 95 - HA VAL 71 far 0 100 0 - 5.9-9.8 QD1 LEU 79 - HA VAL 71 far 0 100 0 - 6.2-8.4 QG1 VAL 80 - HA VAL 82 far 0 44 0 - 6.7-7.4 QD2 LEU 72 - HA VAL 82 far 0 51 0 - 7.5-9.6 QD1 LEU 72 - HA VAL 82 far 0 46 0 - 7.5-10.4 QG2 THR 74 - HA VAL 82 far 0 59 0 - 7.7-8.9 QD2 LEU 95 - HA VAL 82 far 0 61 0 - 7.9-13.1 QD1 ILE 136 - HA VAL 82 far 0 44 0 - 8.1-10.9 QD2 LEU 126 - HA VAL 82 far 0 52 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (3.14, 2.97, 66.88 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: HB2 TYR 70 + HA VAL 71 OK 98 98 100 100 3.9-5.4 6724/2.9=98...(15) HA VAL 80 + HA VAL 82 OK 61 61 100 100 6.6-7.1 2411/3.6=96...(10) HA LEU 79 + HA VAL 82 OK 51 51 100 100 5.2-6.5 9987/3.2=100...(10) HA LEU 79 + HA VAL 71 OK 41 92 90 50 6.0-9.0 2054/4.9=27...(5) HA ALA 105 - HA VAL 82 poor 16 28 55 - 7.6-9.6 HD2 ARG 109 - HA VAL 82 poor 7 35 20 - 7.8-10.8 HD2 ARG 145 - HA VAL 82 far 0 39 0 - 8.4-26.8 HD3 ARG 145 - HA VAL 82 far 0 41 0 - 8.5-27.6 HB3 ASN 96 - HA VAL 71 far 0 63 0 - 9.3-17.3 Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (3.84, 2.97, 66.88 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: HA MET 68 + HA VAL 71 OK 100 100 100 100 4.5-5.7 8506/2080=85...(24) HA LEU 72 + HA VAL 71 OK 100 100 100 100 4.7-4.9 4.9=76, 6787/6786=58...(29) HA LEU 66 - HA VAL 71 far 0 83 0 - 7.3-9.5 HB2 SER 127 - HA VAL 71 far 0 100 0 - 8.0-13.3 HA LEU 72 - HA VAL 82 far 0 60 0 - 8.8-10.3 HB2 SER 127 - HA VAL 82 far 0 61 0 - 9.8-11.7 HA LYS 36 - HA VAL 71 far 0 71 0 - 9.8-17.4 Violated in 3 structures by 0.01 A. Peak 8503 from cnoeabs.peaks (4.18, 2.97, 66.88 ppm; 3.30 A): 1 out of 8 assignments used, quality = 0.87: HG1 THR 74 + HA VAL 71 OK 87 96 100 91 2.2-4.2 8610/6772=44...(17) HA TRP 88 - HA VAL 82 far 8 55 15 - 4.6-6.3 HA PHE 67 - HA VAL 71 far 5 96 5 - 4.8-6.9 HA GLU 120 - HA VAL 71 far 0 85 0 - 5.1-7.8 HA3 GLY 125 - HA VAL 71 far 0 63 0 - 5.6-10.9 HA CYS 121 - HA VAL 71 far 0 100 0 - 7.5-10.1 HG1 THR 74 - HA VAL 82 far 0 55 0 - 8.6-11.3 HA PHE 38 - HA VAL 71 far 0 95 0 - 9.9-14.7 Violated in 10 structures by 0.13 A. Peak 8504 from cnoeabs.peaks (2.73, 0.24, 22.24 ppm; 4.31 A): 2 out of 7 assignments used, quality = 1.00: HB3 TYR 70 + QG2 VAL 71 OK 100 100 100 100 3.2-5.0 6725/2092=76...(20) HB2 PHE 38 + QG2 VAL 71 OK 23 100 25 93 5.2-9.4 2.6/8525=78...(9) HB3 GLU 120 - QG2 VAL 71 far 10 100 10 - 4.2-9.0 HB3 CYS 121 - QG2 VAL 71 far 0 89 0 - 7.8-11.5 HB2 ASN 96 - QG2 VAL 71 far 0 97 0 - 8.1-13.2 HG3 MET 113 - QG2 VAL 71 far 0 78 0 - 9.6-13.3 HB3 ASP 40 - QG2 VAL 71 far 0 65 0 - 9.9-14.3 Violated in 16 structures by 0.21 A. Peak 8505 from cnoeabs.peaks (3.13, 0.24, 22.24 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.87: HB2 TYR 70 + QG2 VAL 71 OK 87 87 100 100 3.2-5.1 1.8/8504=88...(15) HA LEU 39 - QG2 VAL 71 far 0 96 0 - 6.6-11.8 HA LEU 79 - QG2 VAL 71 far 0 99 0 - 7.1-9.2 HB3 ASN 96 - QG2 VAL 71 far 0 85 0 - 7.2-14.3 Violated in 12 structures by 0.16 A. Peak 8506 from cnoeabs.peaks (3.84, 0.24, 22.24 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.99: HA MET 68 + QG2 VAL 71 OK 99 100 100 99 2.0-4.0 8439=65, 6719/2092=47...(28) HA LEU 72 - QG2 VAL 71 far 0 97 0 - 5.3-5.3 HA LEU 66 - QG2 VAL 71 far 0 93 0 - 5.8-7.4 HB2 SER 127 - QG2 VAL 71 far 0 100 0 - 8.4-13.1 Violated in 10 structures by 0.23 A. Peak 8507 from cnoeabs.peaks (4.18, 0.24, 22.24 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.99: HG1 THR 74 + QG2 VAL 71 OK 92 99 95 97 4.0-5.3 8503/2080=61...(22) HA PHE 67 + QG2 VAL 71 OK 85 87 100 98 2.2-4.4 3.7/8524=45, 4.9/8506=35...(22) HA GLU 120 - QG2 VAL 71 poor 19 95 20 - 4.5-7.3 HA3 GLY 125 - QG2 VAL 71 far 0 78 0 - 5.4-10.5 HA LEU 126 - QG2 VAL 71 far 0 65 0 - 6.4-10.7 HA CYS 121 - QG2 VAL 71 far 0 97 0 - 6.8-9.9 HA PHE 38 - QG2 VAL 71 far 0 99 0 - 6.8-10.9 HA LYS 76 - QG2 VAL 71 far 0 73 0 - 9.1-10.4 HA LEU 64 - QG2 VAL 71 far 0 100 0 - 9.7-11.6 HA TRP 88 - QG2 VAL 71 far 0 99 0 - 9.9-11.1 Violated in 3 structures by 0.03 A. Peak 8508 from cnoeabs.peaks (3.84, 0.58, 20.44 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: HA MET 68 + QG1 VAL 71 OK 100 100 100 100 3.1-4.1 8506/2.1=68, 8438=64...(32) HA LEU 72 + QG1 VAL 71 OK 99 100 100 100 2.7-3.2 2.9/2103=49...(28) HA LEU 66 - QG1 VAL 71 far 0 83 0 - 7.6-8.8 HA LYS 36 - QG1 VAL 71 far 0 71 0 - 7.9-14.9 HB2 SER 127 - QG1 VAL 71 far 0 100 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 8509 from cnoeabs.peaks (4.17, 0.58, 20.44 ppm; 4.28 A): 2 out of 9 assignments used, quality = 0.99: HG1 THR 74 + QG1 VAL 71 OK 99 100 100 100 3.1-5.7 8503/2081=60...(25) HA PHE 67 + QG1 VAL 71 OK 37 60 65 95 4.9-6.8 8507/2.1=44, 4.9/8438=43...(18) HA3 GLY 125 - QG1 VAL 71 far 0 97 0 - 6.1-10.8 HA GLU 120 - QG1 VAL 71 far 0 100 0 - 6.5-9.0 HA LYS 76 - QG1 VAL 71 far 0 95 0 - 6.8-8.4 HA LEU 126 - QG1 VAL 71 far 0 90 0 - 6.8-10.3 HA CYS 121 - QG1 VAL 71 far 0 81 0 - 8.1-10.7 HA TRP 88 - QG1 VAL 71 far 0 100 0 - 9.1-10.3 HA PHE 38 - QG1 VAL 71 far 0 100 0 - 9.3-13.4 Violated in 4 structures by 0.09 A. Peak 8510 from cnoeabs.peaks (3.97, 0.58, 20.44 ppm; 5.17 A): 3 out of 4 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 4.5-5.6 2225/8632=90...(11) HA LEU 69 + QG1 VAL 71 OK 69 73 95 99 5.9-6.8 4.9/8438=63, 3.6/9907=58...(15) HA3 GLY 94 + QG1 VAL 71 OK 22 89 30 81 6.1-8.6 9258/10171=53...(5) HB3 SER 127 - QG1 VAL 71 far 0 93 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (2.28, 0.58, 20.44 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 75 + QG1 VAL 71 OK 99 99 100 100 2.7-4.4 8643=85, 1.8/8632=81...(17) HG2 GLU 120 - QG1 VAL 71 far 4 87 5 - 5.3-10.8 HG2 GLU 90 - QG1 VAL 71 far 0 99 0 - 7.4-11.4 HG3 GLU 90 - QG1 VAL 71 far 0 73 0 - 8.4-12.4 HG3 GLU 81 - QG1 VAL 71 far 0 99 0 - 9.1-11.9 Violated in 6 structures by 0.11 A. Peak 8513 from cnoeabs.peaks (2.11, 0.58, 20.44 ppm; 4.81 A): 2 out of 7 assignments used, quality = 0.99: HB2 GLU 75 + QG1 VAL 71 OK 97 97 100 100 3.1-5.1 1.8/8638=91, 8631=87...(19) HB VAL 73 + QG1 VAL 71 OK 81 98 90 92 5.8-6.4 6765/9940=50...(15) HG2 PRO 33 - QG1 VAL 71 far 0 97 0 - 6.4-16.6 HG3 PRO 33 - QG1 VAL 71 far 0 81 0 - 6.5-17.1 HB3 LYS 36 - QG1 VAL 71 far 0 85 0 - 8.0-16.2 HG2 GLU 81 - QG1 VAL 71 far 0 57 0 - 8.7-10.6 HB3 GLN 25 - QG1 VAL 71 far 0 93 0 - 9.2-14.5 Violated in 1 structures by 0.00 A. Peak 8514 from cnoeabs.peaks (1.91, 0.58, 20.44 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: QE MET 68 + QG1 VAL 71 OK 100 100 100 100 1.8-3.2 8425=99, 8426/2.1=74...(28) HB2 LYS 24 - QG1 VAL 71 far 0 96 0 - 5.6-14.8 HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.0-8.3 HB3 LYS 93 - QG1 VAL 71 far 0 81 0 - 7.7-11.7 HB3 GLU 122 - QG1 VAL 71 far 0 60 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 8515 from cnoeabs.peaks (0.75, 0.58, 20.44 ppm; 3.10 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 72 + QG1 VAL 71 OK 88 98 90 100 1.8-4.8 10171=55, 2149/2103=37...(37) QD2 LEU 72 + QG1 VAL 71 OK 75 95 80 99 2.0-5.2 2.1/10171=46...(38) QD2 LEU 95 - QG1 VAL 71 far 0 60 0 - 4.9-7.8 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 4.9-6.5 QD2 LEU 108 - QG1 VAL 71 far 0 87 0 - 6.9-10.6 QD1 LEU 108 - QG1 VAL 71 far 0 100 0 - 8.5-10.6 Violated in 2 structures by 0.02 A. Peak 8516 from cnoeabs.peaks (0.77, 0.24, 22.24 ppm; 3.51 A): 3 out of 8 assignments used, quality = 0.95: QD2 LEU 72 + QG2 VAL 71 OK 73 98 75 100 3.7-6.4 2141/2097=51, ~10171=36...(33) QD1 LEU 72 + QG2 VAL 71 OK 61 95 65 100 3.4-6.6 10171/2.1=49...(33) QG2 THR 74 + QG2 VAL 71 OK 53 95 60 94 3.2-5.8 3.0/8507=26, 4.0/8602=26...(23) QD2 LEU 126 - QG2 VAL 71 poor 17 83 50 41 3.4-6.8 2196/8602=10, 10999=9...(9) QD2 LEU 95 - QG2 VAL 71 far 5 99 5 - 4.9-7.6 QG2 VAL 73 - QG2 VAL 71 far 5 92 5 - 4.9-6.8 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 6.5-8.4 QD1 LEU 108 - QG2 VAL 71 far 0 73 0 - 8.7-10.5 Violated in 6 structures by 0.08 A. Peak 8517 from cnoeabs.peaks (0.99, 0.24, 22.24 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 116 + QG2 VAL 71 OK 90 100 90 100 4.8-6.4 2.1/11092=74...(17) QD2 LEU 116 + QG2 VAL 71 OK 58 90 65 99 4.8-7.7 11092=82, 9403/8522=46...(13) QD2 LEU 69 - QG2 VAL 71 far 9 89 10 - 5.4-7.4 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 7.9-12.2 Violated in 16 structures by 0.30 A. Peak 8520 from cnoeabs.peaks (1.90, 0.24, 22.24 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.97: QE MET 68 + QG2 VAL 71 OK 97 97 100 100 2.2-3.7 8426=94, 8425/2.1=85...(27) HB3 LEU 69 - QG2 VAL 71 far 0 98 0 - 5.5-7.8 HB2 LYS 24 - QG2 VAL 71 far 0 100 0 - 5.6-13.3 HB2 LYS 36 - QG2 VAL 71 far 0 76 0 - 7.1-13.6 HB3 LYS 93 - QG2 VAL 71 far 0 100 0 - 8.4-13.4 HB2 PRO 118 - QG2 VAL 71 far 0 71 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (3.35, 0.57, 21.20 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD1 LEU 66 OK 96 97 100 98 2.3-4.9 2.3/10423=66...(23) HD3 PRO 57 + QD1 LEU 66 OK 93 95 100 98 2.1-5.4 2.3/10423=66...(21) HB3 PHE 38 - QD1 LEU 66 far 6 60 10 - 5.2-10.4 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (7.48, 0.24, 22.24 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H TYR 70 + QG2 VAL 71 OK 99 99 100 100 3.8-4.5 8483=89, 6722/2092=74...(23) H LEU 126 - QG2 VAL 71 far 0 76 0 - 6.5-9.5 HE22 GLN 25 - QG2 VAL 71 far 0 90 0 - 9.9-13.5 Violated in 19 structures by 0.21 A. Peak 8523 from cnoeabs.peaks (7.07, 0.24, 22.24 ppm; 3.28 A): 3 out of 3 assignments used, quality = 1.00: H MET 68 + QG2 VAL 71 OK 94 100 95 100 3.7-4.9 2.9/8506=55...(34) QD TYR 70 + QG2 VAL 71 OK 86 99 95 91 1.7-4.9 2.6/8504=40, 2.6/8505=33...(16) QE PHE 67 + QG2 VAL 71 OK 82 89 100 92 1.7-4.0 2.2/8524=51, 2.2/8525=38...(20) Violated in 0 structures by 0.00 A. Peak 8524 from cnoeabs.peaks (6.83, 0.24, 22.24 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 67 + QG2 VAL 71 OK 98 100 100 98 1.5-3.6 8414/8426=49...(19) HD21 ASN 96 - QG2 VAL 71 far 0 81 0 - 5.4-15.6 Violated in 0 structures by 0.00 A. Peak 8525 from cnoeabs.peaks (6.97, 0.24, 22.24 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.68: HZ PHE 67 + QG2 VAL 71 OK 55 76 100 73 2.6-4.9 3.8/8524=40, 2.2/8523=23...(10) QD PHE 38 + QG2 VAL 71 OK 28 96 45 66 2.9-7.2 2.2/11641=25...(10) QE PHE 43 - QG2 VAL 71 far 0 81 0 - 8.9-12.3 Violated in 10 structures by 0.10 A. Peak 8527 from cnoeabs.peaks (7.06, 0.58, 20.44 ppm; 4.54 A): 3 out of 3 assignments used, quality = 1.00: H MET 68 + QG1 VAL 71 OK 99 99 100 100 5.2-6.0 2.9/8438=77...(30) QE PHE 67 + QG1 VAL 71 OK 98 99 100 99 1.8-4.5 ~8524=58, ~8524=57...(17) QD TYR 70 + QG1 VAL 71 OK 78 87 90 100 4.1-6.5 5.0/6731=54, ~8504=48...(18) Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (6.96, 0.58, 20.44 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 38 - QG1 VAL 71 far 5 100 5 - 5.5-9.5 QD PHE 23 - QG1 VAL 71 far 0 71 0 - 7.4-15.0 Violated in 20 structures by 2.59 A. Peak 8529 from cnoeabs.peaks (6.78, 0.58, 20.44 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.83: H LYS 76 + QG1 VAL 71 OK 83 97 85 100 5.1-6.4 6808/8638=62...(14) QE TYR 112 - QG1 VAL 71 far 10 100 10 - 6.1-8.8 HD21 ASN 96 - QG1 VAL 71 far 0 76 0 - 6.5-14.9 Violated in 20 structures by 1.18 A. Peak 8534 from cnoeabs.peaks (0.33, 1.81, 42.88 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HB3 LEU 72 OK 98 98 100 100 1.7-4.3 8537/1.8=81, 8542/3.2=69...(43) QD2 LEU 42 - HB3 LEU 72 far 0 73 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (0.93, 1.81, 42.88 ppm; 5.07 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 91 + HB3 LEU 72 OK 100 100 100 100 1.5-3.2 2989/8534=79...(63) QD2 LEU 29 - HB3 LEU 72 poor 14 97 25 59 4.2-13.0 ~8071=47, ~8531=8...(6) HB2 LEU 108 - HB3 LEU 72 far 0 100 0 - 7.1-9.7 QG1 VAL 63 - HB3 LEU 72 far 0 85 0 - 9.9-14.6 QG2 VAL 63 - HB3 LEU 72 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 8536 from cnoeabs.peaks (0.93, 1.17, 42.88 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 91 + HB2 LEU 72 OK 100 100 100 100 1.4-2.9 3.3/8537=78, 8539/3.0=73...(68) HB2 LEU 108 - HB2 LEU 72 poor 19 100 30 63 6.1-10.7 10963/2004=23...(12) QD2 LEU 29 - HB2 LEU 72 far 14 97 15 - 5.1-12.1 HB2 LEU 64 - HB2 LEU 72 far 0 99 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 8537 from cnoeabs.peaks (0.34, 1.17, 42.88 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.93: QD1 ILE 91 + HB2 LEU 72 OK 93 93 100 100 1.7-4.5 8534/1.8=72, 8541/3.1=58...(48) QD2 LEU 42 - HB2 LEU 72 far 0 60 0 - 10.0-13.2 Violated in 1 structures by 0.01 A. Peak 8538 from cnoeabs.peaks (0.32, 3.85, 57.42 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + HA LEU 72 OK 98 98 100 100 3.1-4.5 8990=97, 9002/2.9=72...(27) Violated in 0 structures by 0.00 A. Peak 8539 from cnoeabs.peaks (0.95, 3.85, 57.42 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.78: QG2 ILE 91 + HA LEU 72 OK 78 78 100 100 3.6-4.4 3.3/8990=77, 8580/3.6=75...(34) QD1 LEU 29 - HA LEU 72 far 5 95 5 - 6.4-10.5 HB2 LEU 108 - HA LEU 72 far 0 83 0 - 8.9-12.6 HG3 ARG 35 - HA LEU 72 far 0 96 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 8541 from cnoeabs.peaks (0.32, 0.76, 26.47 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 72 OK 100 100 100 100 1.8-4.3 8542/2.1=70, 8977=42...(44) QD1 ILE 91 - QD1 LEU 108 poor 18 89 20 - 4.3-6.6 QD2 LEU 42 - QD1 LEU 72 far 0 95 0 - 8.4-12.0 QD2 LEU 42 - QD1 LEU 108 far 0 80 0 - 9.3-11.2 Violated in 15 structures by 0.25 A. Peak 8542 from cnoeabs.peaks (0.32, 0.76, 22.25 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.95: QD1 ILE 91 + QD2 LEU 72 OK 95 100 95 100 2.6-5.0 8541/2.1=65...(47) QD1 ILE 91 - QD2 LEU 95 poor 11 45 25 - 3.5-7.6 QD2 LEU 42 - QD2 LEU 72 far 0 95 0 - 7.5-12.1 QD2 LEU 42 - QD2 LEU 95 far 0 39 0 - 7.7-10.1 Violated in 9 structures by 0.26 A. Peak 8545 from cnoeabs.peaks (7.82, 0.76, 26.47 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.95: H GLY 94 + QD1 LEU 72 OK 94 100 95 99 1.5-5.6 8546/2.1=51...(24) H THR 110 + QD1 LEU 108 OK 23 86 35 76 4.2-6.7 7298/7290=26...(11) H GLY 94 - QD1 LEU 108 far 4 88 5 - 4.3-8.6 H LEU 26 - QD1 LEU 72 far 0 97 0 - 6.0-12.6 H TYR 27 - QD1 LEU 72 far 0 100 0 - 8.3-12.7 H LEU 26 - QD1 LEU 108 far 0 82 0 - 8.9-12.7 Violated in 11 structures by 0.32 A. Peak 8546 from cnoeabs.peaks (7.82, 0.76, 22.25 ppm; 4.02 A): 2 out of 9 assignments used, quality = 0.96: H GLY 94 + QD2 LEU 72 OK 94 100 95 100 1.8-5.7 8545/2.1=59...(28) H GLY 94 + QD2 LEU 95 OK 31 44 75 95 2.4-6.5 7110/4.9=43...(26) H LEU 26 - QD2 LEU 72 far 10 97 10 - 5.1-11.5 H LEU 26 - QD2 LEU 95 poor 8 40 20 - 2.5-9.6 H TYR 27 - QD2 LEU 95 far 7 44 15 - 5.0-10.9 H TYR 27 - QD2 LEU 72 far 0 100 0 - 7.4-11.9 H THR 110 - QD2 LEU 95 far 0 43 0 - 8.3-12.9 H TRP 17 - QD2 LEU 95 far 0 29 0 - 8.7-19.2 H THR 110 - QD2 LEU 72 far 0 99 0 - 9.5-14.1 Violated in 4 structures by 0.04 A. Peak 8549 from cnoeabs.peaks (6.91, 2.12, 30.80 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 112 + HB VAL 73 OK 92 92 100 100 2.5-6.0 8553/2.1=98, 8551/2.1=88...(19) HE21 GLN 111 - HB VAL 73 far 0 60 0 - 8.3-16.5 Violated in 2 structures by 0.06 A. Peak 8550 from cnoeabs.peaks (6.80, 2.12, 30.80 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: H LYS 76 + HB VAL 73 OK 100 100 100 100 5.3-6.1 6802/3.0=77...(14) QE TYR 112 + HB VAL 73 OK 95 95 100 100 1.7-4.7 2.2/8549=74, ~8553=70...(20) HZ2 TRP 88 + HB VAL 73 OK 37 63 60 98 5.0-7.7 ~8556=62, 8552/2.1=40...(12) QD PHE 67 - HB VAL 73 far 0 71 0 - 7.6-10.2 HD21 ASN 96 - HB VAL 73 far 0 99 0 - 8.1-20.1 Violated in 0 structures by 0.00 A. Peak 8551 from cnoeabs.peaks (6.90, 0.11, 19.31 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.67: QD TYR 112 + QG1 VAL 73 OK 67 68 100 99 2.8-4.9 8553/2.1=71, 8549/2.1=40...(20) HE21 GLN 111 - QG1 VAL 73 far 0 87 0 - 7.3-13.8 Violated in 7 structures by 0.17 A. Peak 8552 from cnoeabs.peaks (6.80, 0.11, 19.31 ppm; 3.83 A): 3 out of 5 assignments used, quality = 1.00: H LYS 76 + QG1 VAL 73 OK 98 99 100 100 4.1-5.0 8649/8585=50...(24) QE TYR 112 + QG1 VAL 73 OK 90 90 100 99 1.8-4.3 2.2/8551=69, ~8553=44...(21) HZ2 TRP 88 + QG1 VAL 73 OK 67 71 100 95 3.2-4.9 ~8556=38, 4.3/9919=31...(20) HD21 ASN 96 - QG1 VAL 73 far 0 100 0 - 7.4-17.4 QD PHE 67 - QG1 VAL 73 far 0 78 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 8553 from cnoeabs.peaks (6.91, 0.76, 23.82 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 112 + QG2 VAL 73 OK 90 92 100 98 1.8-3.8 8551/2.1=56, 8549/2.1=35...(23) HE21 GLN 111 - QG2 VAL 73 far 0 60 0 - 5.8-12.7 H LEU 29 - QG2 VAL 73 far 0 100 0 - 9.3-14.6 Violated in 2 structures by 0.01 A. Peak 8554 from cnoeabs.peaks (6.80, 0.76, 23.82 ppm; 3.77 A): 3 out of 5 assignments used, quality = 0.97: QE TYR 112 + QG2 VAL 73 OK 82 83 100 99 1.7-4.2 2.2/8553=73, ~8551=40...(19) HZ2 TRP 88 + QG2 VAL 73 OK 77 81 100 95 2.8-5.0 2.5/8556=61, 4.3/8555=41...(17) H LYS 76 + QG2 VAL 73 OK 38 96 40 99 5.1-5.6 8648=53, 6802/2180=43...(21) HD21 ASN 96 - QG2 VAL 73 far 5 100 5 - 5.0-15.2 QD PHE 67 - QG2 VAL 73 far 0 87 0 - 6.2-8.8 Violated in 0 structures by 0.00 A. Peak 8555 from cnoeabs.peaks (6.53, 0.76, 23.82 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.97: HZ3 TRP 88 + QG2 VAL 73 OK 97 100 100 97 1.6-2.1 2.4/8556=60...(16) Violated in 0 structures by 0.00 A. Peak 8556 from cnoeabs.peaks (6.43, 0.76, 23.82 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + QG2 VAL 73 OK 98 100 100 98 1.8-3.4 2.4/8555=70...(15) Violated in 0 structures by 0.00 A. Peak 8557 from cnoeabs.peaks (7.34, 3.40, 23.80 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8558 from cnoeabs.peaks (8.34, 3.40, 66.33 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + HA THR 74 OK 100 100 100 100 1.8-2.7 8692=99, 8700/3.2=54...(20) Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (7.35, 3.40, 66.33 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.99: H GLY 77 + HA THR 74 OK 98 98 100 100 3.0-3.9 8681=96, 6836/8692=76...(11) H GLU 81 + HA THR 74 OK 27 81 85 39 4.5-6.1 9920/8604=17...(7) Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (6.77, 3.40, 66.33 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.89: H LYS 76 + HA THR 74 OK 81 81 100 100 3.8-4.6 6799/3.6=72, 6804=72...(11) QE TYR 112 + HA THR 74 OK 46 95 65 74 4.6-8.8 6784/3.0=24, 9959/3.2=20...(12) Violated in 0 structures by 0.00 A. Peak 8561 from cnoeabs.peaks (8.34, 0.11, 19.31 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + QG1 VAL 73 OK 100 100 100 100 2.8-4.9 8703=97, 3.0/8566=51...(14) Violated in 8 structures by 0.24 A. Peak 8562 from cnoeabs.peaks (8.81, 0.11, 19.31 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: H LEU 79 + QG1 VAL 73 OK 100 100 100 100 2.0-3.9 8713=97, 2.8/8715=60...(14) Violated in 4 structures by 0.04 A. Peak 8563 from cnoeabs.peaks (10.67, 0.11, 19.31 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8566 from cnoeabs.peaks (4.30, 0.11, 19.31 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.94: HA3 GLY 78 + QG1 VAL 73 OK 77 78 100 99 3.3-5.2 3.0/8561=61, 1.8/8570=58...(14) HA TYR 70 + QG1 VAL 73 OK 73 76 100 96 2.5-4.4 8574/2.1=56, 2060/2.1=34...(16) HA PRO 118 - QG1 VAL 73 far 0 81 0 - 6.0-10.1 HA LEU 95 - QG1 VAL 73 far 0 57 0 - 7.2-12.2 HA ARG 89 - QG1 VAL 73 far 0 99 0 - 8.4-10.5 Violated in 3 structures by 0.02 A. Peak 8567 from cnoeabs.peaks (4.18, 0.11, 19.31 ppm; 4.61 A): 2 out of 7 assignments used, quality = 0.99: HG1 THR 74 + QG1 VAL 73 OK 92 97 95 100 2.4-6.2 8610/6778=80...(19) HA TRP 88 + QG1 VAL 73 OK 91 97 95 98 4.3-6.3 8826/10653=61...(17) HA GLU 120 - QG1 VAL 73 far 9 89 10 - 5.7-9.6 HA LYS 76 - QG1 VAL 73 far 6 63 10 - 6.0-6.9 HA CYS 121 - QG1 VAL 73 far 5 99 5 - 5.9-10.3 HA PHE 67 - QG1 VAL 73 far 0 93 0 - 7.7-9.7 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 7.9-12.0 Violated in 9 structures by 0.13 A. Peak 8569 from cnoeabs.peaks (3.40, 0.11, 19.31 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HA THR 74 + QG1 VAL 73 OK 100 100 100 100 2.6-4.5 8604=90, 3.0/6778=71...(32) HB3 TYR 112 + QG1 VAL 73 OK 67 97 70 99 4.7-7.2 2.7/8551=74, ~8553=48...(15) HD2 PRO 98 - QG1 VAL 73 far 0 71 0 - 10.0-15.2 Violated in 1 structures by 0.00 A. Peak 8570 from cnoeabs.peaks (3.10, 0.11, 19.31 ppm; 3.22 A): 3 out of 9 assignments used, quality = 0.93: HA LEU 79 + QG1 VAL 73 OK 83 85 100 98 1.1-1.6 8715=63, 2.8/8713=47...(21) HA2 GLY 78 + QG1 VAL 73 OK 49 71 75 92 2.3-5.1 1.8/8566=42, 3.0/8561=41...(14) HA VAL 80 + QG1 VAL 73 OK 21 57 60 61 4.1-5.5 4.8/8715=25, 3.6/9920=10...(13) HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 5.1-9.4 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 6.7-8.8 HB3 ASN 96 - QG1 VAL 73 far 0 99 0 - 8.4-15.4 HA TYR 119 - QG1 VAL 73 far 0 76 0 - 8.4-11.8 HD3 ARG 145 - QG1 VAL 73 far 0 96 0 - 8.6-23.7 HD2 ARG 145 - QG1 VAL 73 far 0 97 0 - 9.4-23.2 Violated in 0 structures by 0.00 A. Peak 8571 from cnoeabs.peaks (4.08, 2.12, 30.80 ppm; 5.99 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 132 - HB VAL 73 far 0 100 0 - 8.5-10.7 HA GLU 90 - HB VAL 73 far 0 100 0 - 9.3-12.2 HD3 PRO 118 - HB VAL 73 far 0 90 0 - 9.7-12.9 Violated in 20 structures by 2.68 A. Peak 8573 from cnoeabs.peaks (3.99, 0.76, 23.82 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.99: HA LEU 69 + QG2 VAL 73 OK 99 99 100 100 2.1-4.2 6753/2179=57...(26) HA MET 113 - QG2 VAL 73 far 5 99 5 - 5.8-8.4 HA GLU 81 - QG2 VAL 73 far 0 57 0 - 7.0-8.0 HA GLU 75 - QG2 VAL 73 far 0 93 0 - 7.2-7.7 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 7.8-10.6 HB THR 107 - QG2 VAL 73 far 0 71 0 - 8.1-11.3 HA LYS 114 - QG2 VAL 73 far 0 99 0 - 9.6-11.4 HB2 SER 103 - QG2 VAL 73 far 0 83 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (4.30, 0.76, 23.82 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.75: HA TYR 70 + QG2 VAL 73 OK 75 76 100 99 1.9-4.4 6754/2179=47...(17) HA LEU 95 - QG2 VAL 73 poor 14 57 25 - 4.6-10.1 HA3 GLY 78 - QG2 VAL 73 far 12 78 15 - 5.1-7.6 HA ARG 89 - QG2 VAL 73 far 0 99 0 - 6.6-9.3 HA PRO 118 - QG2 VAL 73 far 0 81 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 8582 from cnoeabs.peaks (0.33, 3.19, 65.90 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA VAL 73 OK 100 100 100 100 1.6-2.8 8985=99, 8593/2180=54...(44) Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (0.42, 3.19, 65.90 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HA VAL 73 OK 100 100 100 100 1.2-2.4 8804=99, 8585/2174=59...(52) QD2 LEU 132 - HA VAL 73 far 0 85 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (1.18, 3.19, 65.90 ppm; 4.54 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 72 + HA VAL 73 OK 98 98 100 100 3.9-5.4 8537/8582=58...(36) HG2 LYS 76 + HA VAL 73 OK 97 97 100 100 2.1-3.5 3.0/2164=67...(26) QD1 LEU 69 + HA VAL 73 OK 64 98 65 100 4.3-7.7 9895/8985=67...(28) QG2 THR 92 - HA VAL 73 far 0 81 0 - 7.0-8.1 HB3 LEU 108 - HA VAL 73 far 0 97 0 - 7.3-11.5 QD1 LEU 26 - HA VAL 73 far 0 100 0 - 7.9-13.1 Violated in 0 structures by 0.00 A. Peak 8585 from cnoeabs.peaks (0.42, 0.11, 19.31 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 82 + QG1 VAL 73 OK 100 100 100 100 1.5-2.6 8797=92, 8594/2.1=53...(53) QD2 LEU 132 - QG1 VAL 73 poor 20 78 25 - 3.9-5.4 HG3 LYS 123 - QG1 VAL 73 far 0 63 0 - 9.1-12.9 HG2 LYS 114 - QG1 VAL 73 far 0 65 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (0.31, 0.11, 19.31 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.90: QD1 ILE 91 + QG1 VAL 73 OK 90 90 100 100 3.0-4.5 8978=74, 8593/2.1=74...(41) QD2 LEU 42 - QG1 VAL 73 far 0 100 0 - 7.7-9.9 Violated in 8 structures by 0.11 A. Peak 8587 from cnoeabs.peaks (0.63, 0.11, 19.31 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + QG1 VAL 73 OK 98 99 100 100 2.3-4.2 3.8/8715=53, 8739=49...(33) QD1 LEU 126 + QG1 VAL 73 OK 88 97 90 100 1.8-5.8 10249=83, 10250/8585=46...(25) QD2 LEU 64 - QG1 VAL 73 far 0 100 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 8588 from cnoeabs.peaks (0.97, 0.11, 19.31 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.66: QD1 LEU 116 + QG1 VAL 73 OK 66 85 85 91 4.8-7.1 9398/8551=45...(12) HG12 ILE 136 - QG1 VAL 73 far 4 83 5 - 6.4-8.2 QD1 LEU 29 - QG1 VAL 73 far 0 98 0 - 7.4-11.9 QG2 THR 51 - QG1 VAL 73 far 0 97 0 - 9.5-11.3 Violated in 18 structures by 0.93 A. Peak 8589 from cnoeabs.peaks (1.17, 0.11, 19.31 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: HG2 LYS 76 + QG1 VAL 73 OK 100 100 100 100 3.5-5.1 11055/8585=63...(33) HB2 LEU 72 + QG1 VAL 73 OK 85 100 85 100 4.9-6.4 4.4/6766=55...(30) QD1 LEU 69 + QG1 VAL 73 OK 80 100 80 100 3.3-6.3 8457/8551=59...(32) HB3 LEU 108 - QG1 VAL 73 far 9 89 10 - 5.6-9.6 QG2 THR 92 - QG1 VAL 73 far 0 92 0 - 6.4-8.0 QD1 LEU 26 - QG1 VAL 73 far 0 97 0 - 7.0-11.2 Violated in 2 structures by 0.02 A. Peak 8590 from cnoeabs.peaks (1.38, 0.11, 19.31 ppm; 4.10 A): 1 out of 7 assignments used, quality = 0.97: HB VAL 82 + QG1 VAL 73 OK 97 97 100 100 1.5-2.9 2.1/8585=93...(38) HB2 ARG 109 - QG1 VAL 73 far 15 100 15 - 5.2-8.0 HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 5.8-7.8 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 6.5-7.7 HG LEU 116 - QG1 VAL 73 far 0 81 0 - 7.1-9.6 HG2 LYS 86 - QG1 VAL 73 far 0 98 0 - 8.4-10.3 HD2 LYS 114 - QG1 VAL 73 far 0 68 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 8591 from cnoeabs.peaks (1.53, 0.11, 19.31 ppm; 4.41 A): 5 out of 8 assignments used, quality = 1.00: HG3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 3.6-5.1 11717/8585=57...(33) HB3 LEU 79 + QG1 VAL 73 OK 89 89 100 100 2.5-4.1 3.0/8715=78, 3.6/8562=68...(30) HD2 LYS 76 + QG1 VAL 73 OK 49 100 50 99 1.9-6.9 8663/8586=61...(25) QB ALA 135 + QG1 VAL 73 OK 25 97 30 84 5.2-6.7 10317/10000=38...(10) HG3 LYS 85 + QG1 VAL 73 OK 23 95 50 49 5.0-7.2 11568/8585=20...(9) HB2 LYS 123 - QG1 VAL 73 far 0 89 0 - 8.4-13.9 HG2 LYS 93 - QG1 VAL 73 far 0 99 0 - 10.0-13.7 HB2 LEU 29 - QG1 VAL 73 far 0 98 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 8592 from cnoeabs.peaks (1.85, 0.11, 19.31 ppm; 6.21 A): 4 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 3.8-6.2 ~2164=77, 4.6/8675=69...(30) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 5.0-7.2 4709/8551=79...(33) HB3 LEU 126 + QG1 VAL 73 OK 92 97 95 100 3.4-7.9 3.1/10249=95...(15) HB3 LYS 85 + QG1 VAL 73 OK 79 97 100 82 6.1-7.6 11054/8585=43...(8) HB3 MET 68 - QG1 VAL 73 far 7 65 10 - 7.2-10.1 HB2 LYS 93 - QG1 VAL 73 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8593 from cnoeabs.peaks (0.32, 0.76, 23.82 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + QG2 VAL 73 OK 100 100 100 100 1.9-3.3 8978/2.1=43, 8977=42...(39) QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.1-9.7 Violated in 4 structures by 0.04 A. Peak 8594 from cnoeabs.peaks (0.43, 0.76, 23.82 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + QG2 VAL 73 OK 99 99 100 100 1.6-3.1 8797/2.1=71...(46) QD2 LEU 132 - QG2 VAL 73 far 0 57 0 - 5.0-6.4 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 8595 from cnoeabs.peaks (1.17, 0.76, 23.82 ppm; 2.68 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 69 + QG2 VAL 73 OK 82 100 85 97 1.6-4.8 8473=31, 9895/8593=25...(27) HB2 LEU 72 + QG2 VAL 73 OK 70 100 90 78 2.9-4.3 3.4/9925=22, 4.4/2179=20...(17) HG2 LYS 76 + QG2 VAL 73 OK 22 100 25 88 3.9-5.2 8979/8593=27...(29) HB3 LEU 108 - QG2 VAL 73 far 0 89 0 - 4.4-7.9 QG2 THR 92 - QG2 VAL 73 far 0 92 0 - 5.0-6.2 QD1 LEU 26 - QG2 VAL 73 far 0 97 0 - 5.5-9.7 Violated in 9 structures by 0.18 A. Peak 8596 from cnoeabs.peaks (1.41, 0.76, 23.82 ppm; 3.85 A): 2 out of 9 assignments used, quality = 0.95: HG12 ILE 91 + QG2 VAL 73 OK 89 89 100 100 2.0-5.2 2.1/8593=88, ~8586=44...(34) HB2 LEU 69 + QG2 VAL 73 OK 56 71 80 98 4.3-5.7 3.0/8573=48, 3.0/8597=41...(25) HB2 ARG 109 - QG2 VAL 73 poor 13 63 20 - 4.5-8.2 HG LEU 116 - QG2 VAL 73 far 0 99 0 - 6.5-9.0 HG2 LYS 24 - QG2 VAL 73 far 0 100 0 - 6.8-16.1 HG3 LYS 93 - QG2 VAL 73 far 0 99 0 - 7.9-11.6 HD2 LYS 114 - QG2 VAL 73 far 0 100 0 - 8.1-12.3 HG2 LYS 86 - QG2 VAL 73 far 0 87 0 - 8.2-10.8 HB2 ARG 35 - QG2 VAL 73 far 0 100 0 - 9.9-15.4 Violated in 6 structures by 0.07 A. Peak 8597 from cnoeabs.peaks (1.86, 0.76, 23.82 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 69 + QG2 VAL 73 OK 99 100 100 99 3.1-5.1 2.1/8595=43, 3.7/8573=40...(29) HB3 LYS 76 + QG2 VAL 73 OK 44 100 45 98 4.8-6.9 6813/8648=30...(27) HB3 LEU 126 - QG2 VAL 73 far 0 81 0 - 5.5-10.1 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 6.4-9.0 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 7.5-10.5 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 7.9-10.5 Violated in 8 structures by 0.19 A. Peak 8603 from cnoeabs.peaks (0.63, 3.40, 66.33 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HA THR 74 OK 100 100 100 100 1.8-4.0 9493=99, 9492/3.0=64...(45) QD2 LEU 79 - HA THR 74 far 14 93 15 - 4.5-7.3 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (0.11, 3.40, 66.33 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + HA THR 74 OK 100 100 100 100 2.6-4.5 6778/3.0=74...(32) Violated in 1 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (0.64, 3.71, 68.35 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HB THR 74 OK 100 100 100 100 1.7-3.8 9492=100, 9493/3.0=68...(42) QD2 LEU 79 - HB THR 74 far 4 83 5 - 5.1-8.6 QD2 LEU 39 - HB THR 74 far 0 63 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 8607 from cnoeabs.peaks (3.08, 3.40, 66.33 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 78 + HA THR 74 OK 100 100 100 100 1.5-3.3 3.0/8692=83, 1.8/8609=73...(16) HE3 LYS 34 - HA THR 74 far 0 65 0 - 9.2-27.4 Violated in 0 structures by 0.00 A. Peak 8608 from cnoeabs.peaks (4.18, 3.40, 66.33 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: HG1 THR 74 + HA THR 74 OK 99 99 100 100 3.1-3.6 4.1=100 HA LEU 126 + HA THR 74 OK 44 65 70 96 3.1-7.5 4.0/9493=57, 3.9/2188=28...(23) HA GLU 120 - HA THR 74 far 5 95 5 - 5.5-10.5 HA3 GLY 125 - HA THR 74 far 0 78 0 - 6.2-10.9 HA LYS 76 - HA THR 74 far 0 73 0 - 6.2-6.7 HA CYS 121 - HA THR 74 far 0 97 0 - 6.3-10.3 HA TRP 88 - HA THR 74 far 0 99 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 8609 from cnoeabs.peaks (4.30, 3.40, 66.33 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.87: HA3 GLY 78 + HA THR 74 OK 87 87 100 100 1.6-4.1 3.0/8692=87, 1.8/8607=83...(14) HA TYR 70 - HA THR 74 far 7 65 10 - 5.3-7.1 HA PRO 118 - HA THR 74 far 0 89 0 - 7.5-12.3 HA LEU 95 - HA THR 74 far 0 68 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.09, 0.78, 22.22 ppm; 4.31 A): 3 out of 5 assignments used, quality = 0.98: QG1 VAL 73 + QG2 THR 74 OK 85 85 100 100 2.2-5.4 6778/4.0=48...(29) QG1 VAL 73 + QD1 LEU 79 OK 69 69 100 100 1.4-3.3 8739/2.1=67, ~10174=59...(41) QG1 VAL 73 + QD2 LEU 126 OK 53 73 75 97 4.0-7.5 10249/2.1=77...(19) QG1 VAL 73 - QG1 VAL 80 poor 13 44 60 47 5.3-6.2 8570/3.2=20, 9920/4.2=14...(8) QG1 VAL 73 - QD2 LEU 95 far 5 47 10 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 8618 from cnoeabs.peaks (4.19, 0.78, 22.22 ppm; 3.21 A): 3 out of 31 assignments used, quality = 0.93: HG1 THR 74 + QG2 THR 74 OK 76 76 100 100 2.2-3.0 3.0=100 HG1 THR 74 + QD2 LEU 126 OK 50 65 80 97 2.3-6.1 2.8/2194=27, ~9492=23...(37) HA CYS 121 + QD2 LEU 126 OK 38 90 95 45 1.8-4.8 10313/4.8=18, 2.9/9450=9...(11) HA LEU 64 - QD2 LEU 95 poor 17 42 75 55 1.9-7.1 3.6/9853=33, 9838=15...(7) HA GLU 120 - QD2 LEU 126 poor 15 48 80 39 2.9-5.8 3.6/9450=8, 3.8/9989=7...(8) HA CYS 121 - QG2 THR 74 far 15 99 15 - 4.1-7.1 HG1 THR 74 - QD1 LEU 79 far 6 60 10 - 3.8-8.8 HA LYS 93 - QD2 LEU 95 far 6 37 15 - 4.2-7.4 HA GLU 120 - QG2 THR 74 lone 3 57 35 16 2.5-7.6 3.6/9450=2, 8507/10999=2...(8) HA TRP 88 - QD2 LEU 95 far 2 41 5 - 4.6-9.3 HA ALA 134 - QG1 VAL 80 far 0 47 0 - 5.0-6.7 HA TRP 88 - QD1 LEU 79 far 0 60 0 - 5.7-8.7 HA GLU 120 - QD1 LEU 79 far 0 44 0 - 5.8-8.3 HA PHE 67 - QD2 LEU 95 far 0 63 0 - 5.9-7.9 HA CYS 121 - QD1 LEU 79 far 0 85 0 - 6.0-9.4 HA PHE 67 - QD2 LEU 126 far 0 92 0 - 6.2-10.3 HA PHE 67 - QG2 THR 74 far 0 100 0 - 6.3-9.8 HG1 THR 74 - QD2 LEU 95 far 0 41 0 - 6.5-12.1 HA CYS 121 - QG1 VAL 80 far 0 57 0 - 7.6-12.1 HA PHE 67 - QD1 LEU 79 far 0 88 0 - 8.0-10.5 HA ALA 134 - QD1 LEU 79 far 0 73 0 - 8.1-10.7 HA TRP 88 - QG2 THR 74 far 0 76 0 - 8.2-10.6 HG1 THR 74 - QG1 VAL 80 far 0 38 0 - 8.3-11.6 HA GLU 120 - QD2 LEU 95 far 0 29 0 - 8.5-12.4 HA PHE 38 - QD2 LEU 126 far 0 62 0 - 8.8-16.2 HA PHE 38 - QG2 THR 74 far 0 73 0 - 9.1-15.1 HA ILE 101 - QD2 LEU 95 far 0 45 0 - 9.1-12.9 HA GLU 120 - QG1 VAL 80 far 0 27 0 - 9.3-12.1 HA TRP 88 - QG1 VAL 80 far 0 38 0 - 9.8-10.9 HA LEU 64 - QD1 LEU 79 far 0 63 0 - 9.9-13.1 HA PHE 38 - QD2 LEU 95 far 0 39 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8619 from cnoeabs.peaks (4.18, 3.71, 68.35 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: HG1 THR 74 + HB THR 74 OK 99 99 100 100 2.2-2.9 2.8=100 HA LEU 126 + HB THR 74 OK 50 65 80 95 2.2-6.9 4.0/9492=46, 3.9/2194=27...(24) HA3 GLY 125 - HB THR 74 far 12 78 15 - 4.0-8.7 HA CYS 121 - HB THR 74 far 5 97 5 - 5.3-9.5 HA GLU 120 - HB THR 74 far 5 95 5 - 4.3-8.8 HA LYS 76 - HB THR 74 far 0 73 0 - 7.3-8.4 HA PHE 67 - HB THR 74 far 0 87 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 8629 from cnoeabs.peaks (1.15, 2.12, 28.78 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.96: HG2 LYS 76 + HB2 GLU 75 OK 96 96 100 100 4.8-6.3 6814/2215=74...(18) HB2 LEU 72 - HB2 GLU 75 far 9 93 10 - 5.8-7.1 QD1 LEU 69 - HB2 GLU 75 far 0 93 0 - 8.9-12.3 QD1 LEU 69 - HG3 PRO 118 far 0 62 0 - 10.0-13.0 Violated in 18 structures by 0.48 A. Peak 8630 from cnoeabs.peaks (0.76, 2.12, 28.78 ppm; 4.03 A): 3 out of 11 assignments used, quality = 0.97: QD1 LEU 72 + HB2 GLU 75 OK 95 100 95 100 4.2-6.1 8637/1.8=77, ~11609=49...(28) QD2 LEU 72 + HB2 GLU 75 OK 30 99 30 100 4.2-7.2 11609/1.8=74, ~8637=50...(29) QG2 THR 74 + HB2 GLU 75 OK 28 63 50 89 4.8-6.4 4.3/6795=57, 9968/3.0=29...(14) QD1 ILE 136 - HG3 PRO 118 poor 14 71 20 - 3.8-9.3 QD1 LEU 79 - HG3 PRO 118 far 0 41 0 - 5.7-9.9 QG2 VAL 73 - HB2 GLU 75 far 0 100 0 - 7.4-8.1 QG2 THR 74 - HG3 PRO 118 far 0 38 0 - 7.6-12.2 QD2 LEU 95 - HB2 GLU 75 far 0 78 0 - 8.2-12.5 QD1 LEU 79 - HB2 GLU 75 far 0 68 0 - 9.3-11.4 QD2 LEU 108 - HB2 GLU 75 far 0 71 0 - 9.8-13.6 QG2 VAL 73 - HG3 PRO 118 far 0 71 0 - 9.8-12.8 Violated in 17 structures by 0.20 A. Peak 8631 from cnoeabs.peaks (0.57, 2.12, 28.78 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.94: QG1 VAL 71 + HB2 GLU 75 OK 94 95 100 100 3.1-5.1 8638/1.8=74...(18) QD1 LEU 132 - HG3 PRO 118 far 8 56 15 - 4.7-9.2 QD1 LEU 66 - HG3 PRO 118 far 0 69 0 - 9.1-12.8 Violated in 15 structures by 0.22 A. Peak 8632 from cnoeabs.peaks (0.57, 2.20, 36.56 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 71 + HG2 GLU 75 OK 98 99 100 100 2.7-4.9 8643/1.8=69, 8513=60...(17) Violated in 9 structures by 0.12 A. Peak 8633 from cnoeabs.peaks (0.76, 2.20, 36.56 ppm; 4.34 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 72 + HG2 GLU 75 OK 100 100 100 100 2.4-5.8 11609/2227=70...(24) QD1 LEU 72 + HG2 GLU 75 OK 99 99 100 100 2.5-4.4 8637/2227=64...(25) QG2 THR 74 + HG2 GLU 75 OK 56 85 70 94 3.5-6.6 4.3/2224=59...(13) QG2 VAL 73 + HG2 GLU 75 OK 40 98 75 54 4.9-6.3 8648/2230=28...(7) QD2 LEU 126 - HG2 GLU 75 far 10 68 15 - 5.4-9.2 QD2 LEU 95 - HG2 GLU 75 far 0 95 0 - 6.6-10.3 QD1 LEU 79 - HG2 GLU 75 far 0 89 0 - 7.6-9.5 QD1 LEU 108 - HG2 GLU 75 far 0 87 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (1.15, 2.20, 36.56 ppm; 5.61 A): 2 out of 4 assignments used, quality = 0.98: HG2 LYS 76 + HG2 GLU 75 OK 89 89 100 100 2.3-6.0 8629/3.0=81...(15) HB2 LEU 72 + HG2 GLU 75 OK 85 85 100 100 3.9-5.4 3.0/8645=94, ~2216=59...(38) QD1 LEU 69 - HG2 GLU 75 far 4 85 5 - 6.5-9.8 QG2 THR 92 - HG2 GLU 75 far 0 99 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (1.53, 2.20, 36.56 ppm; 4.38 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 76 + HG2 GLU 75 OK 100 100 100 100 3.7-5.6 2284/2230=55...(22) HD2 LYS 76 + HG2 GLU 75 OK 65 100 65 100 2.4-6.6 2296/8646=58...(20) HG2 LYS 93 - HG2 GLU 75 far 0 100 0 - 6.0-14.8 HB3 LEU 79 - HG2 GLU 75 far 0 78 0 - 7.7-11.4 HG3 LYS 85 - HG2 GLU 75 far 0 99 0 - 8.4-12.6 HB2 LEU 29 - HG2 GLU 75 far 0 100 0 - 8.4-15.5 HG2 LYS 34 - HG2 GLU 75 far 0 60 0 - 9.2-23.5 Violated in 14 structures by 0.20 A. Peak 8636 from cnoeabs.peaks (1.15, 1.98, 28.78 ppm; 4.91 A): 2 out of 4 assignments used, quality = 0.97: HG2 LYS 76 + HB3 GLU 75 OK 92 92 100 100 3.4-5.4 8629/1.8=81...(17) HB2 LEU 72 + HB3 GLU 75 OK 67 89 75 100 4.7-7.1 3.0/2216=86, 3.1/8637=81...(34) QD1 LEU 69 - HB3 GLU 75 far 0 89 0 - 8.0-11.4 QG2 THR 92 - HB3 GLU 75 far 0 100 0 - 9.9-12.1 Violated in 4 structures by 0.04 A. Peak 8637 from cnoeabs.peaks (0.75, 1.98, 28.78 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 72 + HB3 GLU 75 OK 92 97 95 100 3.7-5.4 8630/1.8=66...(28) QD2 LEU 72 + HB3 GLU 75 OK 28 93 30 100 3.9-7.1 11609=70, 3.9/2216=45...(25) QG2 VAL 73 - HB3 GLU 75 far 0 99 0 - 6.3-7.8 QD2 LEU 108 - HB3 GLU 75 far 0 89 0 - 8.9-13.1 QD1 LEU 108 - HB3 GLU 75 far 0 100 0 - 9.9-13.0 Violated in 18 structures by 0.31 A. Peak 8638 from cnoeabs.peaks (0.57, 1.98, 28.78 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 71 + HB3 GLU 75 OK 99 99 100 100 2.5-5.5 8631/1.8=81...(14) Violated in 14 structures by 0.49 A. Peak 8639 from cnoeabs.peaks (0.33, 1.98, 28.78 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HB3 GLU 75 OK 99 99 100 100 4.1-6.2 8542/11609=72...(10) Violated in 9 structures by 0.32 A. Peak 8640 from cnoeabs.peaks (3.84, 2.29, 36.56 ppm; 4.21 A): 2 out of 14 assignments used, quality = 0.98: HA LEU 72 + HG3 GLU 75 OK 96 96 100 100 1.5-2.6 8645/1.8=79...(18) HB2 SER 127 + HG2 GLU 131 OK 46 67 75 91 3.8-6.4 10288/1.8=50...(9) HB2 SER 127 - HG2 GLU 120 poor 20 79 25 - 3.9-9.1 HD2 PRO 118 - HG2 GLU 120 far 4 77 5 - 5.6-9.9 HA LEU 72 - HG2 GLU 90 far 2 34 5 - 5.1-9.8 HA MET 68 - HG3 GLU 75 far 0 100 0 - 5.8-8.1 HA MET 68 - HG2 GLU 120 far 0 79 0 - 6.7-14.9 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.1-8.8 HD2 PRO 118 - HG2 GLU 131 far 0 65 0 - 7.4-14.4 HA LEU 72 - HG2 GLU 120 far 0 73 0 - 8.3-14.1 HA MET 68 - HG2 GLU 90 far 0 38 0 - 8.6-13.8 HB2 SER 127 - HG3 GLU 75 far 0 99 0 - 8.9-15.3 HA LEU 66 - HG2 GLU 120 far 0 71 0 - 9.0-13.8 HA GLN 133 - HG2 GLU 120 far 0 80 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (1.16, 2.29, 36.56 ppm; 4.78 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.1-5.8 6814/6810=65...(21) HB2 LEU 72 + HG3 GLU 75 OK 100 100 100 100 3.3-5.3 ~8645=56, 3.1/8642=55...(36) QG2 THR 92 - HG2 GLU 90 poor 16 36 45 - 5.8-7.9 QD1 LEU 69 - HG2 GLU 120 far 12 80 15 - 4.5-11.7 HG2 LYS 76 - HG2 GLU 90 poor 12 39 30 - 5.6-8.2 HB2 LEU 72 - HG2 GLU 90 far 4 38 10 - 4.3-9.5 QD1 LEU 69 - HG3 GLU 75 far 0 100 0 - 7.2-10.6 QD1 LEU 26 - HG2 GLU 120 far 0 67 0 - 7.4-13.2 QD1 LEU 69 - HG2 GLU 90 far 0 38 0 - 7.9-11.6 HG2 LYS 76 - HG2 GLU 120 far 0 80 0 - 8.0-14.1 QD1 LEU 26 - HG3 GLU 75 far 0 90 0 - 8.5-13.3 HB3 LEU 108 - HG2 GLU 90 far 0 24 0 - 8.6-11.8 QG2 THR 92 - HG3 GLU 75 far 0 98 0 - 8.8-10.2 HB2 LEU 72 - HG2 GLU 120 far 0 80 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 8642 from cnoeabs.peaks (0.73, 2.29, 36.56 ppm; 3.47 A): 2 out of 23 assignments used, quality = 0.80: QD1 LEU 72 + HG3 GLU 75 OK 68 73 95 98 2.2-5.1 8630/2214=44...(22) QD2 LEU 72 + HG3 GLU 75 OK 36 63 60 97 2.3-5.9 ~8637=26, ~8630=25...(22) QD2 LEU 87 - HG2 GLU 90 poor 15 23 65 - 2.1-6.4 QD1 LEU 87 - HG2 GLU 90 poor 5 22 25 - 4.3-6.3 QD1 LEU 72 - HG2 GLU 90 far 2 23 10 - 4.2-8.6 QG2 VAL 73 - HG3 GLU 75 far 0 78 0 - 5.2-6.7 QG2 VAL 73 - HG2 GLU 90 far 0 25 0 - 5.3-9.0 QD1 LEU 87 - HG3 GLU 75 far 0 71 0 - 5.5-7.6 QG2 VAL 73 - HG2 GLU 120 far 0 56 0 - 5.5-9.4 QD2 LEU 87 - HG3 GLU 75 far 0 73 0 - 5.6-9.4 QD2 LEU 108 - HG2 GLU 90 far 0 38 0 - 5.7-9.3 QD1 ILE 136 - HG2 GLU 131 far 0 45 0 - 5.9-8.5 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 6.1-9.3 QD1 ILE 136 - HG2 GLU 120 far 0 54 0 - 6.6-11.2 QD1 LEU 72 - HG2 GLU 120 far 0 52 0 - 7.2-13.5 QD2 LEU 72 - HG2 GLU 120 far 0 44 0 - 7.6-14.2 QD2 LEU 108 - HG3 GLU 75 far 0 100 0 - 7.6-11.5 QD1 LEU 108 - HG3 GLU 75 far 0 95 0 - 8.5-11.8 QD1 LEU 87 - HG2 GLU 120 far 0 50 0 - 9.0-13.3 QD2 LEU 108 - HG2 GLU 120 far 0 80 0 - 9.1-13.8 QD2 LEU 87 - HG2 GLU 120 far 0 52 0 - 9.6-14.1 QG2 VAL 73 - HG2 GLU 131 far 0 46 0 - 9.6-12.6 QD1 ILE 136 - HG3 GLU 142 far 0 50 0 - 9.7-13.1 Violated in 5 structures by 0.06 A. Peak 8643 from cnoeabs.peaks (0.57, 2.29, 36.56 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 71 + HG3 GLU 75 OK 98 99 100 100 2.7-4.4 8632/1.8=70, 8512=69...(15) QD1 LEU 132 - HG2 GLU 131 poor 12 60 35 57 4.5-7.4 8755/8751=22...(11) QD1 LEU 132 - HG2 GLU 120 far 0 71 0 - 5.0-9.6 QG1 VAL 71 - HG2 GLU 120 far 0 77 0 - 5.3-10.8 QG1 VAL 71 - HG2 GLU 90 far 0 37 0 - 7.4-11.4 QD1 LEU 66 - HG2 GLU 120 far 0 80 0 - 8.2-13.4 Violated in 14 structures by 0.35 A. Peak 8644 from cnoeabs.peaks (0.31, 2.29, 36.56 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.97: QD1 ILE 91 + HG3 GLU 75 OK 96 97 100 99 3.2-4.8 8639/2222=56...(16) QD1 ILE 91 + HG2 GLU 90 OK 35 35 100 99 2.1-5.4 10077/3.0=56...(16) QD2 LEU 42 - HG2 GLU 120 poor 16 79 20 - 4.8-9.3 HG2 LYS 123 - HG2 GLU 120 far 0 46 0 - 7.7-10.7 QD1 ILE 91 - HG2 GLU 120 far 0 75 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.85, 2.20, 36.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 72 + HG2 GLU 75 OK 100 100 100 100 1.2-2.8 2216/2227=65...(19) HA MET 68 - HG2 GLU 75 far 0 99 0 - 5.5-9.1 Violated in 0 structures by 0.00 A. Peak 8646 from cnoeabs.peaks (4.15, 2.20, 36.56 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.93: HA LYS 76 + HG2 GLU 75 OK 84 100 85 99 3.6-6.2 3.0/2230=59, 8647/3.0=40...(14) HG1 THR 74 + HG2 GLU 75 OK 58 85 80 85 2.6-7.1 8628/2224=43...(12) HA LEU 126 - HG2 GLU 75 far 0 100 0 - 6.8-11.1 HA TRP 88 - HG2 GLU 75 far 0 85 0 - 8.0-10.2 HA GLU 120 - HG2 GLU 75 far 0 96 0 - 8.9-12.6 HA3 GLY 125 - HG2 GLU 75 far 0 100 0 - 9.2-13.9 Violated in 9 structures by 0.18 A. Peak 8647 from cnoeabs.peaks (4.16, 2.12, 28.78 ppm; 4.25 A): 2 out of 12 assignments used, quality = 1.00: HA LYS 76 + HB2 GLU 75 OK 99 100 100 100 4.6-5.6 3.0/2215=71, 8646/3.0=56...(14) HG1 THR 74 + HB2 GLU 75 OK 53 95 60 94 3.3-7.4 8628/6795=64...(17) HA GLU 131 - HG3 PRO 118 far 0 62 0 - 5.8-13.5 HA LEU 126 - HB2 GLU 75 far 0 99 0 - 6.8-10.8 HA GLU 120 - HG3 PRO 118 far 0 70 0 - 6.9-9.3 HA CYS 121 - HG3 PRO 118 far 0 36 0 - 7.7-10.6 HA PHE 38 - HG3 PRO 118 far 0 64 0 - 8.3-16.5 HA3 GLY 125 - HB2 GLU 75 far 0 100 0 - 8.7-13.8 HB2 SER 44 - HG3 PRO 118 far 0 71 0 - 8.7-15.5 HB3 SER 44 - HG3 PRO 118 far 0 71 0 - 9.6-15.8 HA GLU 120 - HB2 GLU 75 far 0 99 0 - 9.6-13.7 HA CYS 121 - HB2 GLU 75 far 0 60 0 - 10.0-14.6 Violated in 9 structures by 0.26 A. Peak 8652 from cnoeabs.peaks (0.71, 4.15, 54.47 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 87 + HA LYS 76 OK 99 99 100 100 3.4-5.1 8882/8821=51, 8903=47...(32) QD2 LEU 87 + HA LYS 76 OK 59 99 60 100 3.8-7.5 2.1/8903=38, 8897/2.9=36...(33) QD2 LEU 108 - HA LYS 76 far 0 92 0 - 9.4-11.9 Violated in 11 structures by 0.19 A. Peak 8653 from cnoeabs.peaks (0.41, 4.15, 54.47 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HA LYS 76 OK 99 99 100 100 4.2-5.8 8821=98, 8649/3.0=68...(29) Violated in 12 structures by 0.41 A. Peak 8654 from cnoeabs.peaks (0.73, 1.46, 31.92 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 87 + HB2 LYS 76 OK 89 89 100 100 2.1-5.5 2.1/11145=42...(46) QD1 LEU 87 + HB2 LYS 76 OK 87 87 100 100 1.7-3.2 8882/8655=45, 11145=44...(46) QG2 VAL 73 - HB2 LYS 76 far 3 60 5 - 5.4-6.8 QD2 LEU 108 - HB2 LYS 76 far 0 100 0 - 7.8-10.5 QD1 LEU 108 - HB2 LYS 76 far 0 83 0 - 8.1-10.8 QG2 VAL 73 - HB3 LYS 123 far 0 44 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (0.41, 1.46, 31.92 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LYS 76 OK 99 99 100 100 2.7-4.2 8821/2.9=67...(31) HG3 LYS 123 + HB3 LYS 123 OK 57 57 100 100 2.2-3.0 3.0=100 QD2 LEU 132 - HB3 LYS 123 far 0 68 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 8657 from cnoeabs.peaks (0.41, 1.86, 31.92 ppm; 4.47 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 82 + HB3 LYS 76 OK 99 99 100 100 1.8-4.7 8655/1.8=85, 8821/2.9=73...(34) QG2 VAL 82 + HB3 LYS 85 OK 66 67 100 99 4.0-5.4 8801=40, ~2580=40...(23) QG2 VAL 82 - HB2 LYS 93 far 0 71 0 - 8.5-10.7 QD2 LEU 132 - HB3 LYS 76 far 0 89 0 - 9.3-12.3 HG3 LYS 123 - HB3 LYS 48 far 0 45 0 - 9.4-14.8 QD2 LEU 132 - HB2 LYS 48 far 0 74 0 - 9.7-13.4 QD2 LEU 132 - HB3 LYS 48 far 0 55 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 8658 from cnoeabs.peaks (0.32, 1.16, 24.82 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 91 + HG2 LYS 76 OK 99 99 100 100 1.5-3.0 8979=79, 8661/1.8=62...(31) QD2 LEU 42 - QD1 LEU 26 poor 18 55 55 60 3.2-7.1 10573/2.1=18...(10) HG2 LYS 123 - QD1 LEU 26 far 0 35 0 - 5.8-13.6 QD1 ILE 91 - QD1 LEU 26 far 0 55 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 8660 from cnoeabs.peaks (0.73, 1.53, 24.82 ppm; 3.79 A): 3 out of 13 assignments used, quality = 0.98: QD1 LEU 87 + HG3 LYS 76 OK 76 76 100 100 2.0-4.3 9944/1.8=38, 8662/3.0=28...(49) QG2 VAL 73 + HG3 LYS 76 OK 72 73 100 98 3.3-5.0 8593/8661=31...(34) QD2 LEU 87 + HG3 LYS 76 OK 70 78 90 100 1.7-6.0 9944/1.8=32, 8654/3.0=27...(44) QD1 LEU 72 - HG3 LYS 76 poor 14 68 20 - 4.4-6.7 QD1 LEU 72 - HG2 LYS 93 poor 9 61 35 45 2.6-9.7 10173/1.8=25...(6) QD2 LEU 108 - HG3 LYS 76 far 0 100 0 - 6.0-9.5 QD1 LEU 108 - HG3 LYS 76 far 0 92 0 - 6.3-9.7 QD1 LEU 108 - HG2 LYS 93 far 0 84 0 - 6.4-10.7 QD2 LEU 108 - HG2 LYS 93 far 0 95 0 - 6.8-11.8 QD2 LEU 87 - HG2 LYS 93 far 0 70 0 - 6.8-11.6 QG2 VAL 73 - HG2 LYS 93 far 0 66 0 - 8.6-11.9 QD1 LEU 87 - HG2 LYS 93 far 0 68 0 - 8.8-12.2 QD1 ILE 136 - HG3 LYS 76 far 0 71 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (0.32, 1.53, 24.82 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HG3 LYS 76 OK 100 100 100 100 1.3-2.7 8979/1.8=97, 8666/3.0=72...(24) QD1 ILE 91 - HG2 LYS 93 far 0 95 0 - 5.8-9.6 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (0.71, 1.53, 27.80 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HD2 LYS 76 OK 98 99 100 99 3.0-4.6 8665/1.8=33...(34) QD2 LEU 87 + HD2 LYS 76 OK 83 99 85 99 3.2-5.8 8665/1.8=39, 8897/3.5=24...(31) QD2 LEU 108 - HG3 PRO 57 far 3 67 5 - 4.9-8.4 QD2 LEU 108 - HD2 LYS 76 far 0 92 0 - 7.1-10.4 Violated in 14 structures by 0.21 A. Peak 8663 from cnoeabs.peaks (0.32, 1.53, 27.80 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HD2 LYS 76 OK 100 100 100 100 1.8-3.8 8666/1.8=80, 8979/3.0=71...(26) QD2 LEU 42 - HG3 PRO 57 far 0 72 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 8664 from cnoeabs.peaks (0.43, 1.53, 27.80 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 82 + HD2 LYS 76 OK 97 97 100 100 1.4-4.1 11057/1.8=64...(34) HG2 LYS 114 - HG3 PRO 57 far 0 68 0 - 6.7-11.3 Violated in 0 structures by 0.00 A. Peak 8665 from cnoeabs.peaks (0.71, 1.34, 27.80 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 87 + HD3 LYS 76 OK 88 100 90 98 3.3-5.6 8662/1.8=31...(27) QD1 LEU 87 + HD3 LYS 76 OK 74 100 75 99 2.2-4.9 8662/1.8=37...(30) QD2 LEU 108 - HD3 LYS 76 far 0 81 0 - 6.0-10.3 Violated in 13 structures by 0.22 A. Peak 8666 from cnoeabs.peaks (0.32, 1.34, 27.80 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HD3 LYS 76 OK 100 100 100 100 1.7-4.5 8663/1.8=67, 8979/3.0=64...(25) Violated in 6 structures by 0.15 A. Peak 8684 from cnoeabs.peaks (2.14, 3.51, 44.31 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + HA2 GLY 77 OK 100 100 100 100 3.2-4.5 8769=99, 8768/1.8=97...(18) HB2 GLU 75 - HA2 GLY 77 far 0 83 0 - 6.7-7.8 HB VAL 73 - HA2 GLY 77 far 0 78 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 8685 from cnoeabs.peaks (1.73, 3.51, 44.31 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 81 + HA2 GLY 77 OK 100 100 100 100 3.8-5.3 3.0/8771=68, 3.0/8769=68...(23) HB2 GLU 81 + HA2 GLY 77 OK 99 99 100 100 4.0-5.0 3.0/8771=68, 3.0/8769=68...(24) Violated in 2 structures by 0.00 A. Peak 8686 from cnoeabs.peaks (0.65, 3.51, 44.31 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.69: QD1 LEU 126 + HA2 GLY 77 OK 69 87 80 100 4.4-7.5 8701/3.6=87, 8673/3.0=83...(7) QD1 ILE 83 - HA2 GLY 77 far 0 85 0 - 8.4-10.6 Violated in 17 structures by 0.86 A. Peak 8687 from cnoeabs.peaks (0.79, 3.51, 44.31 ppm; 6.42 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 74 + HA2 GLY 77 OK 100 100 100 100 4.5-7.1 10345/3.6=98...(11) QD2 LEU 126 + HA2 GLY 77 OK 85 100 85 100 4.2-8.6 2.1/10258=98, ~8673=76...(5) QG1 VAL 80 - HA2 GLY 77 far 0 98 0 - 7.9-9.4 QD1 LEU 79 - HA2 GLY 77 far 0 99 0 - 8.3-9.0 QD2 LEU 72 - HA2 GLY 77 far 0 68 0 - 9.3-11.1 Violated in 2 structures by 0.01 A. Peak 8688 from cnoeabs.peaks (2.13, 4.35, 44.31 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 81 + HA3 GLY 77 OK 99 99 100 100 1.5-3.5 8768=99, 1.8/8773=98...(16) HB VAL 73 - HA3 GLY 77 far 0 92 0 - 7.2-9.3 HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 8689 from cnoeabs.peaks (1.74, 4.35, 44.31 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA3 GLY 77 OK 100 100 100 100 2.8-4.2 3.0/8768=74, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.5-4.1 3.0/8768=74, 3.0/8773=74...(22) HB ILE 83 - HA3 GLY 77 far 0 92 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8690 from cnoeabs.peaks (2.28, 3.51, 44.31 ppm; 5.38 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLU 81 + HA2 GLY 77 OK 97 97 100 100 4.7-5.8 1.8/8769=98, 8771=94...(18) HG3 GLU 75 - HA2 GLY 77 poor 19 95 20 - 6.5-8.6 HG2 GLU 120 - HA2 GLY 77 far 0 76 0 - 8.1-14.4 HG3 GLU 90 - HA2 GLY 77 far 0 85 0 - 9.2-13.2 HG2 GLU 90 - HA2 GLY 77 far 0 100 0 - 9.9-13.2 Violated in 6 structures by 0.05 A. Peak 8704 from cnoeabs.peaks (0.65, 3.08, 43.05 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 126 + HA2 GLY 78 OK 96 96 100 100 1.6-5.6 10256=92, 10253/1.8=88...(19) QD1 ILE 83 - HA2 GLY 78 far 0 71 0 - 6.1-8.1 HB3 LEU 116 - HA2 GLY 78 far 0 60 0 - 9.0-12.7 Violated in 2 structures by 0.12 A. Peak 8705 from cnoeabs.peaks (0.78, 3.08, 43.05 ppm; 4.26 A): 4 out of 9 assignments used, quality = 1.00: QG2 THR 74 + HA2 GLY 78 OK 99 99 100 100 2.4-4.2 8700/3.0=74, 9954=58...(16) QD2 LEU 126 + HA2 GLY 78 OK 84 93 90 100 2.0-7.2 2.1/10256=86, ~10253=63...(20) QD1 LEU 79 + HA2 GLY 78 OK 54 100 80 67 4.9-6.4 8740/8707=25...(8) QG2 VAL 73 + HA2 GLY 78 OK 24 81 30 100 4.9-7.3 2.1/8707=64, ~8566=51...(13) QG1 VAL 80 - HA2 GLY 78 far 0 83 0 - 5.9-7.4 QD1 LEU 72 - HA2 GLY 78 far 0 85 0 - 7.8-10.5 QD2 LEU 72 - HA2 GLY 78 far 0 92 0 - 8.2-10.7 QD2 LEU 95 - HA2 GLY 78 far 0 100 0 - 8.3-14.9 QD1 ILE 136 - HA2 GLY 78 far 0 83 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 82 + HA2 GLY 78 OK 97 97 100 100 4.3-5.8 9979/3.0=94...(7) QD2 LEU 132 + HA2 GLY 78 OK 71 95 100 75 6.0-8.2 9598/8707=66...(4) Violated in 0 structures by 0.00 A. Peak 8707 from cnoeabs.peaks (0.09, 3.08, 43.05 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + HA2 GLY 78 OK 85 85 100 100 2.3-5.1 8712/1.8=78...(14) Violated in 5 structures by 0.08 A. Peak 8708 from cnoeabs.peaks (1.70, 4.28, 43.05 ppm; 5.36 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 85 - HA3 GLY 78 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 4.81 A. Peak 8709 from cnoeabs.peaks (1.86, 4.28, 43.05 ppm; 5.72 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 126 + HA3 GLY 78 OK 90 90 100 100 1.6-5.5 3.1/10253=98, ~10256=77...(18) HB3 LYS 76 - HA3 GLY 78 poor 11 100 55 20 6.2-8.4 8592/8712=18, 8597/8710=2 HB3 LYS 85 - HA3 GLY 78 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8710 from cnoeabs.peaks (0.77, 4.28, 43.05 ppm; 4.83 A): 4 out of 9 assignments used, quality = 1.00: QG2 THR 74 + HA3 GLY 78 OK 95 95 100 100 1.8-5.6 8705/1.8=92, 8700/3.0=86...(17) QD2 LEU 126 + HA3 GLY 78 OK 79 83 95 100 3.3-6.5 2.1/10253=98, ~10256=74...(17) QD1 LEU 79 + HA3 GLY 78 OK 68 97 100 71 5.4-6.1 8740/8712=30...(7) QG2 VAL 73 + HA3 GLY 78 OK 23 92 25 100 5.1-7.6 2.1/8712=79, ~8707=60...(13) QG1 VAL 80 - HA3 GLY 78 poor 13 68 80 24 5.5-7.4 2.1/8762=16, 2.1/8709=6 QD2 LEU 72 - HA3 GLY 78 far 0 98 0 - 8.2-11.3 QD1 LEU 72 - HA3 GLY 78 far 0 95 0 - 8.2-10.8 QD1 ILE 136 - HA3 GLY 78 far 0 93 0 - 8.3-10.3 QD2 LEU 95 - HA3 GLY 78 far 0 99 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 8711 from cnoeabs.peaks (0.63, 4.28, 43.05 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 126 + HA3 GLY 78 OK 97 97 100 100 2.5-4.7 10253=96, 10256/1.8=88...(17) QD2 LEU 79 - HA3 GLY 78 far 0 99 0 - 6.0-6.7 Violated in 2 structures by 0.03 A. Peak 8712 from cnoeabs.peaks (0.10, 4.28, 43.05 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + HA3 GLY 78 OK 99 99 100 100 3.3-5.2 8561/3.0=82, 8707/1.8=79...(15) Violated in 3 structures by 0.05 A. Peak 8714 from cnoeabs.peaks (0.41, 3.12, 58.71 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 132 + HA LEU 79 OK 97 99 100 99 4.1-5.7 8738/3.8=68...(16) QG2 VAL 82 + HA LEU 79 OK 90 90 100 100 2.0-4.3 10006=84, 2.1/2364=79...(22) HG3 LYS 123 - HA LEU 79 far 0 93 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 8715 from cnoeabs.peaks (0.10, 3.12, 58.71 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + HA LEU 79 OK 98 99 100 99 1.1-1.6 8562/2.8=51...(26) Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (7.15, 0.62, 26.93 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.98: QD TYR 117 + QD2 LEU 79 OK 98 99 100 99 3.0-5.1 2.2/9981=65...(12) QE TYR 115 - QD2 LEU 79 far 0 99 0 - 7.7-10.1 QD PHE 106 - QD2 LEU 79 far 0 92 0 - 9.5-12.5 Violated in 9 structures by 0.19 A. Peak 8717 from cnoeabs.peaks (6.92, 0.62, 26.93 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 112 + QD2 LEU 79 OK 96 97 100 99 2.0-4.1 8719/2.1=62...(25) HD21 ASN 139 - QD2 LEU 79 far 0 60 0 - 8.6-11.1 Violated in 4 structures by 0.08 A. Peak 8718 from cnoeabs.peaks (6.84, 0.62, 26.93 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.90: HZ2 TRP 88 + QD2 LEU 79 OK 90 95 95 100 3.5-5.9 9977/2.1=89, ~8721=51...(20) HE21 GLN 133 - QD2 LEU 79 far 0 60 0 - 7.4-10.8 QD PHE 67 - QD2 LEU 79 far 0 90 0 - 8.2-11.2 Violated in 18 structures by 0.69 A. Peak 8719 from cnoeabs.peaks (6.91, 0.78, 22.56 ppm; 3.60 A): 1 out of 12 assignments used, quality = 0.91: QD TYR 112 + QD1 LEU 79 OK 91 92 100 99 1.8-4.9 8717/2.1=71, 4.5/9298=33...(28) QD TYR 112 - QD2 LEU 95 far 13 86 15 - 4.1-8.4 HE21 GLN 25 - QD2 LEU 95 far 7 74 10 - 3.8-11.2 H LEU 29 - QD2 LEU 95 far 5 96 5 - 5.1-10.5 HE21 GLN 22 - QD2 LEU 95 far 4 87 5 - 4.8-16.8 QD TYR 112 - QG2 THR 74 far 4 76 5 - 4.8-9.4 QD PHE 23 - QD2 LEU 95 far 3 67 5 - 5.0-12.1 QD TYR 112 - QD2 LEU 126 far 0 46 0 - 6.0-10.1 HE21 GLN 111 - QD2 LEU 95 far 0 54 0 - 6.8-13.2 HE21 GLN 111 - QD1 LEU 79 far 0 60 0 - 7.0-12.3 HE21 GLN 111 - QG2 THR 74 far 0 47 0 - 9.5-18.5 HE21 GLN 111 - QD2 LEU 126 far 0 27 0 - 10.0-20.5 Violated in 5 structures by 0.10 A. Peak 8720 from cnoeabs.peaks (6.83, 0.78, 22.56 ppm; 3.16 A): 1 out of 13 assignments used, quality = 0.95: HZ2 TRP 88 + QD1 LEU 79 OK 95 100 100 95 2.1-4.5 2.5/8721=53, 8718/2.1=37...(23) HD21 ASN 96 - QD2 LEU 95 poor 9 69 30 45 2.8-9.0 3.5/10121=16...(4) QD PHE 67 - QD2 LEU 95 far 5 95 5 - 4.4-7.2 HZ2 TRP 88 - QD2 LEU 95 far 0 96 0 - 5.7-11.6 QD PHE 67 - QG2 THR 74 far 0 86 0 - 5.9-9.3 QD PHE 67 - QD2 LEU 126 far 0 54 0 - 6.3-10.0 HD21 ASN 96 - QD1 LEU 79 far 0 76 0 - 7.2-19.1 HZ2 TRP 88 - QG2 THR 74 far 0 87 0 - 7.4-10.2 HD21 ASN 96 - QG2 THR 74 far 0 60 0 - 7.8-18.8 HE21 GLN 133 - QD1 LEU 79 far 0 85 0 - 8.2-10.9 QD PHE 67 - QD1 LEU 79 far 0 99 0 - 8.5-11.1 HZ2 TRP 88 - QD2 LEU 126 far 0 55 0 - 8.7-12.8 HD21 ASN 96 - QD2 LEU 126 far 0 35 0 - 9.6-20.7 Violated in 10 structures by 0.20 A. Peak 8721 from cnoeabs.peaks (6.43, 0.78, 22.56 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: HH2 TRP 88 + QD1 LEU 79 OK 96 99 100 97 1.6-4.8 2.5/9977=60, 2.4/9935=37...(20) HH2 TRP 88 - QD2 LEU 95 far 5 95 5 - 4.4-10.6 HH2 TRP 88 - QG2 THR 74 far 0 86 0 - 5.8-8.7 HH2 TRP 88 - QD2 LEU 126 far 0 54 0 - 7.1-11.5 Violated in 2 structures by 0.09 A. Peak 8724 from cnoeabs.peaks (2.75, 1.31, 26.38 ppm; 6.80 A): 8 out of 17 assignments used, quality = 1.00: HG3 MET 113 + HG LEU 79 OK 100 100 100 100 3.4-7.1 ~9326=98, ~9323=84...(28) HE2 LYS 76 + HG LEU 87 OK 83 83 100 100 1.1-4.9 ~8665=51, ~8662=50...(32) HE3 LYS 76 + HG LEU 87 OK 80 80 100 100 1.5-5.3 ~8665=51, ~8662=50...(32) HE2 LYS 76 + HG2 LYS 85 OK 54 57 95 99 2.9-8.9 8864/1.8=43, ~8864=36...(32) HB3 TYR 70 + HG LEU 79 OK 52 73 75 94 5.6-9.7 ~8480=36, 8725/2.1=26...(16) HE3 LYS 76 + HG2 LYS 85 OK 49 55 90 98 2.5-8.6 8864/1.8=43, ~8864=36...(31) HB3 ASN 84 + HG2 LYS 85 OK 30 30 100 100 3.6-6.7 4.7/6961=89, ~8864=45...(15) HB3 GLU 120 + HG LEU 79 OK 25 65 95 40 3.4-8.4 ~11605=6, ~11582=6...(11) HE2 LYS 114 - HG LEU 79 far 15 99 15 - 7.3-13.8 HB3 TYR 119 - HG LEU 79 far 9 60 15 - 6.9-11.8 HB3 ASN 84 - HG LEU 87 far 7 46 15 - 6.8-11.0 HB3 ASN 84 - HG LEU 79 far 6 63 10 - 7.4-11.2 HE2 LYS 76 - HG LEU 79 far 5 100 5 - 8.2-13.8 HE3 LYS 76 - HG LEU 79 lone 4 98 35 13 6.8-12.7 8803/10061=5...(4) HG3 GLN 111 - HG13 ILE 58 far 2 35 5 - 5.7-12.7 HB2 ASN 96 - HG13 ILE 58 far 0 54 0 - 9.5-17.0 HB2 ASN 54 - HG13 ILE 58 far 0 64 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 8725 from cnoeabs.peaks (2.76, 0.62, 26.93 ppm; 4.08 A): 2 out of 11 assignments used, quality = 0.99: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 2.4-5.2 1.8/9326=80, 3.0/9323=56...(19) HB3 TYR 70 + QD2 LEU 79 OK 34 60 85 67 2.7-6.5 1.8/2390=18, ~8480=15...(17) HE2 LYS 114 - QD2 LEU 79 far 10 100 10 - 4.6-9.8 HB3 TYR 119 - QD2 LEU 79 lone 0 73 35 1 4.3-7.9 HE3 LYS 76 - QD2 LEU 79 far 0 100 0 - 6.7-10.7 HB2 PHE 38 - QD2 LEU 79 far 0 60 0 - 7.4-13.4 HB3 ASN 84 - QD2 LEU 79 far 0 76 0 - 8.0-10.7 HE2 LYS 76 - QD2 LEU 79 far 0 100 0 - 8.0-11.3 HG3 GLN 111 - QD2 LEU 79 far 0 78 0 - 8.3-11.0 HB2 ASN 96 - QD2 LEU 79 far 0 83 0 - 8.7-17.9 HB3 ASP 137 - QD2 LEU 79 far 0 96 0 - 9.7-11.8 Violated in 6 structures by 0.08 A. Peak 8726 from cnoeabs.peaks (3.23, 0.62, 26.93 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.96: HB3 TYR 117 + QD2 LEU 79 OK 88 98 90 99 3.0-7.1 2.7/8716=76...(10) HB2 TYR 112 + QD2 LEU 79 OK 68 68 100 100 2.3-6.0 2.7/8717=87, ~8719=53...(22) HD3 ARG 124 - QD2 LEU 79 far 15 97 15 - 4.5-9.8 HD2 ARG 140 - QD2 LEU 79 far 0 100 0 - 7.8-12.1 HG3 MET 46 - QD2 LEU 79 far 0 96 0 - 7.8-11.7 HD3 ARG 140 - QD2 LEU 79 far 0 97 0 - 8.8-11.8 Violated in 4 structures by 0.03 A. Peak 8727 from cnoeabs.peaks (3.42, 0.62, 26.93 ppm; 5.31 A): 3 out of 4 assignments used, quality = 0.99: HB3 TYR 112 + QD2 LEU 79 OK 97 97 100 100 3.1-6.3 2.7/8717=98...(20) HB2 TYR 117 + QD2 LEU 79 OK 63 63 100 100 4.2-6.7 2.7/8716=92...(10) HA THR 74 + QD2 LEU 79 OK 61 83 80 92 4.5-7.3 8604/8739=41...(23) HA LEU 42 - QD2 LEU 79 far 0 71 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (3.60, 0.62, 26.93 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 109 + QD2 LEU 79 OK 98 98 100 100 4.3-6.9 9267/8718=90...(20) Violated in 1 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (3.99, 0.62, 26.93 ppm; 4.66 A): 1 out of 10 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 2.0-4.3 9319=99, 3.0/9317=73...(24) HA LYS 114 - QD2 LEU 79 far 5 99 5 - 5.9-8.2 HB3 SER 127 - QD2 LEU 79 lone 4 100 25 15 4.7-8.0 4.0/7587=10, 10364/2.1=5 HA LEU 69 - QD2 LEU 79 far 0 99 0 - 6.4-8.8 HA GLU 81 - QD2 LEU 79 far 0 57 0 - 7.1-8.2 HA GLU 122 - QD2 LEU 79 far 0 99 0 - 7.3-10.8 HA GLU 75 - QD2 LEU 79 far 0 93 0 - 8.1-11.1 HA LYS 123 - QD2 LEU 79 far 0 65 0 - 8.2-11.1 HB THR 107 - QD2 LEU 79 far 0 71 0 - 9.5-12.9 HB3 SER 138 - QD2 LEU 79 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (3.02, 0.78, 22.56 ppm; 3.79 A): 1 out of 14 assignments used, quality = 0.73: HB3 ASP 65 + QD2 LEU 95 OK 73 84 90 97 1.8-5.5 1.8/8382=60...(21) HB2 PHE 67 - QD2 LEU 95 far 8 84 10 - 4.8-8.6 HE2 LYS 34 - QD2 LEU 95 far 3 54 5 - 5.0-16.5 HE2 LYS 34 - QD2 LEU 126 far 0 27 0 - 5.5-24.0 HE2 LYS 34 - QG2 THR 74 far 0 47 0 - 6.1-20.3 HD3 ARG 35 - QD2 LEU 95 far 0 92 0 - 6.7-14.0 HB2 PHE 67 - QD2 LEU 126 far 0 45 0 - 7.5-12.0 HB2 PHE 67 - QG2 THR 74 far 0 74 0 - 7.7-11.5 HD3 ARG 35 - QD2 LEU 126 far 0 51 0 - 8.0-17.5 HD3 ARG 35 - QG2 THR 74 far 0 83 0 - 8.2-18.1 HB3 ASP 65 - QG2 THR 74 far 0 74 0 - 9.1-13.5 HB3 ASP 65 - QD1 LEU 79 far 0 90 0 - 9.7-13.3 HE2 LYS 34 - QD1 LEU 79 far 0 60 0 - 9.8-22.5 HB2 PHE 67 - QD1 LEU 79 far 0 90 0 - 9.8-12.2 Violated in 11 structures by 0.40 A. Peak 8732 from cnoeabs.peaks (3.64, 0.78, 22.56 ppm; 4.20 A): 4 out of 15 assignments used, quality = 1.00: HA THR 92 + QD2 LEU 95 OK 92 92 100 100 1.5-4.7 9067/2.1=83...(34) HA ILE 83 + QD1 LEU 79 OK 68 73 95 98 4.3-6.1 2.9/9937=48, ~8736=34...(20) HA2 GLY 94 + QD2 LEU 95 OK 65 96 75 90 2.5-6.3 3.5/3151=38...(15) HA ARG 109 + QD1 LEU 79 OK 49 57 100 86 2.7-5.5 7354/9298=27...(16) HD3 PRO 12 - QD2 LEU 95 far 0 96 0 - 6.5-18.7 HA ARG 109 - QD2 LEU 95 far 0 52 0 - 6.9-12.0 HA THR 92 - QD1 LEU 79 far 0 97 0 - 7.6-11.4 HA ILE 83 - QD2 LEU 95 far 0 67 0 - 8.2-13.6 HA ARG 109 - QG2 THR 74 far 0 44 0 - 8.3-12.4 HA LYS 61 - QD2 LEU 95 far 0 67 0 - 8.3-14.4 HA2 GLY 94 - QG2 THR 74 far 0 87 0 - 8.6-12.7 HA ILE 83 - QG2 THR 74 far 0 58 0 - 9.1-11.4 HA2 GLY 94 - QD1 LEU 79 far 0 100 0 - 9.4-14.1 HA ARG 109 - QD2 LEU 126 far 0 25 0 - 9.5-13.2 HA THR 92 - QG2 THR 74 far 0 83 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (3.98, 0.78, 22.56 ppm; 3.80 A): 4 out of 27 assignments used, quality = 1.00: HA MET 113 + QD1 LEU 79 OK 88 95 95 98 3.4-5.5 8729/2.1=55, ~9317=31...(24) HA LEU 69 + QD2 LEU 95 OK 85 90 95 100 1.5-5.4 9066/2.1=63, 2.9/9930=62...(37) HA GLU 75 + QG2 THR 74 OK 77 85 95 96 3.9-5.5 6794/4.3=48, 9968=43...(13) HA3 GLY 94 + QD2 LEU 95 OK 32 54 70 83 3.0-6.5 3.5/3151=32...(16) HA LEU 69 - QD1 LEU 79 far 10 96 10 - 5.2-9.1 HB3 SER 127 - QD2 LEU 126 far 8 55 15 - 3.3-7.0 HA GLU 75 - QD2 LEU 126 far 8 53 15 - 3.9-8.1 HB3 SER 127 - QG2 THR 74 poor 6 88 25 25 1.9-8.4 4.0/7588=16...(4) HB3 SER 127 - QD1 LEU 79 far 5 100 5 - 5.0-8.4 HA GLU 122 - QD2 LEU 126 far 5 48 10 - 4.9-7.8 HA LEU 69 - QG2 THR 74 far 0 80 0 - 5.9-9.6 HA MET 113 - QG2 THR 74 far 0 79 0 - 6.8-12.0 HA PHE 106 - QD1 LEU 79 far 0 65 0 - 7.2-10.3 HA LYS 114 - QD1 LEU 79 far 0 95 0 - 7.3-9.0 HA ALA 60 - QD2 LEU 95 far 0 54 0 - 7.5-12.4 HA MET 113 - QD2 LEU 126 far 0 48 0 - 7.6-11.8 HA GLU 122 - QG2 THR 74 far 0 79 0 - 7.6-10.2 HA LEU 69 - QD2 LEU 126 far 0 49 0 - 7.9-11.2 HA MET 113 - QD2 LEU 95 far 0 89 0 - 8.3-13.0 HA GLU 75 - QD1 LEU 79 far 0 99 0 - 8.4-10.3 HA GLU 75 - QD2 LEU 95 far 0 94 0 - 8.7-13.2 HB3 SER 138 - QD1 LEU 79 far 0 96 0 - 8.8-10.5 HA PHE 106 - QD2 LEU 95 far 0 60 0 - 9.1-13.4 HA GLU 122 - QD1 LEU 79 far 0 95 0 - 9.4-12.2 HB2 SER 138 - QD1 LEU 79 far 0 96 0 - 9.5-11.7 HA3 GLY 94 - QG2 THR 74 far 0 47 0 - 9.7-13.0 HB2 SER 103 - QD2 LEU 95 far 0 62 0 - 9.9-13.9 Violated in 2 structures by 0.02 A. Peak 8734 from cnoeabs.peaks (2.25, 0.62, 26.93 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 79 OK 100 100 100 100 3.3-5.3 9326=99, 1.8/8725=52...(22) HB3 MET 113 + QD2 LEU 79 OK 75 89 85 100 1.7-5.5 9323=61, 3.0/9326=58...(22) HG2 GLU 131 - QD2 LEU 79 far 0 83 0 - 6.3-9.1 HG3 PRO 129 - QD2 LEU 79 far 0 98 0 - 7.1-9.6 Violated in 8 structures by 0.06 A. Peak 8735 from cnoeabs.peaks (1.98, 0.62, 26.93 ppm; 4.82 A): 2 out of 7 assignments used, quality = 0.97: QE MET 113 + QD2 LEU 79 OK 95 95 100 100 1.5-5.1 9577/8738=88...(30) HB3 ARG 124 + QD2 LEU 79 OK 54 100 80 67 5.1-8.3 9483=28, 11081/4295=24...(8) HG3 GLU 122 - QD2 LEU 79 far 0 71 0 - 6.6-9.6 HB2 GLN 111 - QD2 LEU 79 far 0 87 0 - 6.7-9.8 HB3 GLU 75 - QD2 LEU 79 far 0 100 0 - 8.1-11.7 QE MET 59 - QD2 LEU 79 far 0 97 0 - 8.3-11.5 HB2 LYS 34 - QD2 LEU 79 far 0 90 0 - 8.8-19.0 Violated in 0 structures by 0.00 A. Peak 8736 from cnoeabs.peaks (1.76, 0.62, 26.93 ppm; 6.80 A): 2 out of 9 assignments used, quality = 1.00: HB ILE 83 + QD2 LEU 79 OK 100 100 100 100 5.5-6.6 9996/2.1=48, ~2401=46...(25) HB2 GLU 81 + QD2 LEU 79 OK 75 87 100 86 6.1-7.7 ~9997=30, 8767/6860=24...(13) HB2 ARG 49 - QD2 LEU 79 far 14 90 15 - 8.0-11.5 HG LEU 95 - QD2 LEU 79 lone 4 100 25 17 7.0-12.5 8972/8737=11, 848/11378=3 HG3 ARG 140 - QD2 LEU 79 far 0 89 0 - 8.7-10.8 HG2 PRO 57 - QD2 LEU 79 far 0 65 0 - 8.7-11.4 HB3 ARG 35 - QD2 LEU 79 far 0 97 0 - 8.8-16.1 HG LEU 72 - QD2 LEU 79 far 0 63 0 - 9.3-11.6 HG LEU 39 - QD2 LEU 79 far 0 90 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 8737 from cnoeabs.peaks (0.95, 0.62, 26.93 ppm; 4.67 A): 0 out of 6 assignments used, quality = 0.00: QG2 ILE 91 - QD2 LEU 79 poor 15 65 40 57 5.2-6.7 10648/8739=18...(9) HB2 LEU 108 - QD2 LEU 79 far 11 71 15 - 5.5-9.0 QG2 THR 51 - QD2 LEU 79 far 10 99 10 - 6.0-8.5 QD1 LEU 29 - QD2 LEU 79 far 0 99 0 - 8.0-12.3 HG3 ARG 35 - QD2 LEU 79 far 0 99 0 - 9.4-15.3 QG2 VAL 63 - QD2 LEU 79 far 0 65 0 - 9.6-13.7 Violated in 19 structures by 0.69 A. Peak 8738 from cnoeabs.peaks (0.40, 0.62, 26.93 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 132 + QD2 LEU 79 OK 99 100 100 99 1.5-2.3 9571/9981=32...(35) QG2 VAL 82 - QD2 LEU 79 far 4 78 5 - 4.8-6.3 HG3 LYS 123 - QD2 LEU 79 far 0 99 0 - 6.3-10.1 Violated in 0 structures by 0.00 A. Peak 8739 from cnoeabs.peaks (0.11, 0.62, 26.93 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD2 LEU 79 OK 100 100 100 100 2.3-4.2 8715/3.8=86...(35) Violated in 0 structures by 0.00 A. Peak 8740 from cnoeabs.peaks (0.09, 0.78, 22.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.93: QG1 VAL 73 + QD1 LEU 79 OK 85 85 100 100 1.4-3.3 8739/2.1=46, ~10174=42...(40) QG1 VAL 73 + QG2 THR 74 OK 57 69 85 98 2.2-5.4 6778/4.0=34...(28) QG1 VAL 73 - QD2 LEU 126 poor 20 41 55 87 4.0-7.5 10249/2.1=57...(18) QG1 VAL 73 - QD2 LEU 95 far 4 78 5 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 8741 from cnoeabs.peaks (0.40, 0.78, 22.56 ppm; 4.13 A): 3 out of 11 assignments used, quality = 1.00: QD2 LEU 132 + QD1 LEU 79 OK 100 100 100 100 1.7-3.7 8738/2.1=88...(33) QG2 VAL 82 + QD1 LEU 79 OK 78 78 100 99 3.0-5.4 2.1/9941=77, 4.4/9937=35...(32) QG2 VAL 82 + QG2 THR 74 OK 45 63 75 95 4.4-6.1 9979/8700=34...(22) QD2 LEU 132 - QG2 THR 74 poor 18 88 20 - 4.9-8.2 QD2 LEU 132 - QD2 LEU 126 far 8 55 15 - 4.2-8.9 QG2 VAL 82 - QD2 LEU 95 far 7 72 10 - 4.8-9.3 QG2 VAL 82 - QD2 LEU 126 far 2 37 5 - 5.5-8.4 HG3 LYS 123 - QG2 THR 74 far 0 85 0 - 6.3-10.8 HG3 LYS 123 - QD2 LEU 126 far 0 53 0 - 7.0-8.2 QD2 LEU 132 - QD2 LEU 95 far 0 96 0 - 7.3-11.6 HG3 LYS 123 - QD1 LEU 79 far 0 99 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 8742 from cnoeabs.peaks (0.67, 3.13, 67.65 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 83 + HA VAL 80 OK 100 100 100 100 1.9-3.5 9984/2426=57...(27) HB3 LEU 116 - HA VAL 80 far 0 100 0 - 9.1-13.6 Violated in 1 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (0.42, 3.13, 67.65 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HA VAL 80 OK 100 100 100 100 5.5-6.7 8776/3.6=79...(19) QD2 LEU 132 + HA VAL 80 OK 85 85 100 100 3.8-5.3 2.1/9983=95...(40) Violated in 0 structures by 0.00 A. Peak 8744 from cnoeabs.peaks (1.30, 3.13, 67.65 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 83 + HA VAL 80 OK 100 100 100 100 3.5-4.8 2.1/8742=91, 3.0/2412=73...(24) HG LEU 79 + HA VAL 80 OK 99 99 100 99 3.1-5.0 2.1/2408=44...(36) HG2 LYS 85 - HA VAL 80 far 0 85 0 - 7.1-9.9 HG LEU 87 - HA VAL 80 far 0 100 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 8745 from cnoeabs.peaks (1.52, 3.13, 67.65 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 135 + HA VAL 80 OK 100 100 100 100 2.0-4.0 9646=86, 9627/3.2=67...(28) HB3 LEU 79 + HA VAL 80 OK 59 71 85 97 3.8-5.5 3.1/2408=31...(33) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 6.6-8.8 HD2 LYS 76 - HA VAL 80 far 0 99 0 - 6.9-12.5 HG3 LYS 76 - HA VAL 80 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 8746 from cnoeabs.peaks (4.06, 3.13, 67.65 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.90: HA LEU 132 + HA VAL 80 OK 90 90 100 100 2.3-3.9 8748/2426=95...(29) HD3 PRO 118 - HA VAL 80 far 0 100 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 8747 from cnoeabs.peaks (3.84, 0.89, 24.85 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 127 + QG2 VAL 80 OK 100 100 100 100 1.9-3.8 9520=100, 1.8/9991=87...(20) HA GLN 133 - QG2 VAL 80 far 10 97 10 - 5.5-5.8 HD2 PRO 118 - QG2 VAL 80 far 5 92 5 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 8748 from cnoeabs.peaks (4.07, 0.89, 24.85 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 132 + QG2 VAL 80 OK 97 97 100 100 1.6-1.9 11616=52, 4511/8755=49...(28) HD3 PRO 118 - QG2 VAL 80 far 0 100 0 - 4.7-8.8 Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (2.45, 0.89, 24.85 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 131 + QG2 VAL 80 OK 100 100 100 100 3.3-3.9 1.8/8752=84, 9557/2.1=65...(39) HG3 GLU 131 + QG2 VAL 80 OK 99 99 100 100 1.8-4.8 2.9/8752=68, 1.8/8751=64...(32) HG3 GLN 133 - QG2 VAL 80 far 0 60 0 - 5.9-7.5 HG2 GLN 133 - QG2 VAL 80 far 0 63 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 8751 from cnoeabs.peaks (2.27, 0.89, 24.85 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: HG3 PRO 129 + QG2 VAL 80 OK 100 100 100 100 6.4-7.4 3.8/9952=97...(7) HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 1.5-4.4 2.9/8752=100...(30) HB3 MET 113 + QG2 VAL 80 OK 92 99 95 98 5.0-8.4 9324/8756=92...(8) HG2 MET 113 + QG2 VAL 80 OK 91 93 100 98 5.7-8.2 9325/8756=88...(9) HG3 GLU 81 + QG2 VAL 80 OK 78 78 100 99 6.0-7.5 4.9/6875=91, 9969/2.1=68...(9) Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (2.08, 0.89, 24.85 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 1.8-4.1 8759/2.1=84, 10291=83...(36) HG2 PRO 118 - QG2 VAL 80 far 10 98 10 - 4.6-10.3 HB2 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.1-6.9 HG2 GLU 122 - QG2 VAL 80 far 0 100 0 - 7.3-12.3 HD2 ARG 49 - QG2 VAL 80 far 0 99 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (1.52, 0.89, 24.85 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 135 + QG2 VAL 80 OK 100 100 100 100 2.8-3.9 9627/2.1=69...(26) HB3 LEU 79 + QG2 VAL 80 OK 67 71 100 95 2.8-4.7 4.1/6865=35...(35) HD2 LYS 76 - QG2 VAL 80 far 0 99 0 - 7.2-11.9 HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 7.2-9.6 HG3 LYS 76 - QG2 VAL 80 far 0 100 0 - 8.8-10.4 HB2 GLU 122 - QG2 VAL 80 far 0 90 0 - 8.9-13.8 HB2 LYS 123 - QG2 VAL 80 far 0 98 0 - 9.6-13.7 Violated in 3 structures by 0.02 A. Peak 8754 from cnoeabs.peaks (1.27, 0.89, 24.85 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: HB2 LEU 132 + QG2 VAL 80 OK 99 99 100 100 1.5-3.3 1.8/9987=71, 3.2/8755=64...(36) Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (0.59, 0.89, 24.85 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 132 + QG2 VAL 80 OK 100 100 100 100 1.8-3.2 9600=57, 2.1/9596=47...(32) QG1 VAL 71 - QG2 VAL 80 far 0 99 0 - 9.4-11.2 QD1 LEU 66 - QG2 VAL 80 far 0 95 0 - 9.5-11.9 Violated in 4 structures by 0.05 A. Peak 8756 from cnoeabs.peaks (0.41, 0.89, 24.85 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 132 + QG2 VAL 80 OK 99 99 100 100 2.7-4.0 9596=98, 2.1/8755=87...(37) QG2 VAL 82 - QG2 VAL 80 far 0 90 0 - 5.6-6.9 HG3 LYS 123 - QG2 VAL 80 far 0 93 0 - 9.7-12.8 Violated in 3 structures by 0.02 A. Peak 8757 from cnoeabs.peaks (2.74, 0.80, 21.79 ppm; 5.37 A): 5 out of 24 assignments used, quality = 0.96: HB3 GLU 120 + QD2 LEU 126 OK 74 76 100 98 2.0-6.3 ~9494=35, ~9494=34...(20) HB2 ASN 84 + QG1 VAL 80 OK 63 63 100 100 3.2-5.4 3.5/8765=94, 4.0/9964=72...(10) HB3 TYR 70 + QD2 LEU 126 OK 29 81 70 51 3.8-9.6 3.0/8761=38, 1.8/2420=8...(8) HB3 TYR 70 + QG2 THR 74 OK 27 50 70 77 3.7-8.2 3.0/8761=61...(7) HG3 MET 113 + QG1 VAL 80 OK 24 100 40 60 6.1-8.4 ~9332=19, ~9338=11...(11) HB3 GLU 120 - QG2 THR 74 poor 17 46 90 42 2.1-7.3 2055/8761=13, 4.6/9450=6...(11) HE2 LYS 76 - QG2 THR 74 far 8 51 15 - 6.3-9.4 HE3 LYS 76 - QG2 THR 74 far 7 46 15 - 5.1-9.0 HB3 ASP 137 - QG1 VAL 80 far 5 100 5 - 6.8-8.5 HE3 LYS 76 - QG1 VAL 80 far 4 87 5 - 6.7-11.8 HG3 MET 113 - QG2 THR 74 far 3 58 5 - 6.3-12.7 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 7.0-11.0 HB2 PHE 38 - QG2 THR 74 far 0 50 0 - 7.4-13.5 HE3 LYS 76 - QD2 LEU 126 far 0 76 0 - 7.4-11.8 HE2 LYS 76 - QG1 VAL 80 far 0 93 0 - 7.5-12.0 HB2 PHE 38 - QD2 LEU 126 far 0 81 0 - 7.7-15.2 HE2 LYS 76 - QD2 LEU 126 far 0 82 0 - 8.4-11.6 HG3 MET 113 - QD2 LEU 126 far 0 91 0 - 8.7-14.3 HE2 LYS 114 - QG1 VAL 80 far 0 92 0 - 8.8-14.1 HB3 TYR 70 - QG1 VAL 80 far 0 92 0 - 9.6-12.7 HB2 ASN 96 - QG2 THR 74 far 0 58 0 - 9.6-17.2 HB2 ASN 84 - QD2 LEU 126 far 0 53 0 - 9.7-14.7 HE2 LYS 114 - QG2 THR 74 far 0 50 0 - 9.8-16.6 HB2 ASN 84 - QG2 THR 74 far 0 30 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (2.27, 0.80, 21.79 ppm; 5.00 A): 3 out of 19 assignments used, quality = 1.00: HG2 GLU 131 + QG1 VAL 80 OK 98 98 100 100 1.7-3.9 2.9/8759=89, 2.9/9557=76...(27) HG3 GLU 81 + QG1 VAL 80 OK 70 78 90 99 5.6-6.6 3.7/9970=72, 9969=68...(9) HG3 GLU 75 + QG2 THR 74 OK 29 37 85 94 3.4-6.6 6798/4.3=55, 3.9/9968=36...(17) HG3 GLU 75 - QD2 LEU 126 far 6 63 10 - 5.8-9.4 HB3 MET 113 - QG1 VAL 80 far 5 99 5 - 5.9-9.2 HG2 MET 113 - QG1 VAL 80 far 5 93 5 - 6.5-9.1 HG2 GLU 131 - QD2 LEU 126 far 4 89 5 - 6.0-11.7 HG3 GLU 81 - QG2 THR 74 far 2 40 5 - 6.0-9.1 HG2 MET 113 - QG2 THR 74 far 0 51 0 - 6.7-12.9 HG3 PRO 129 - QD2 LEU 126 far 0 92 0 - 6.7-11.6 HG3 GLU 81 - QD2 LEU 126 far 0 67 0 - 7.2-11.5 HG2 GLU 131 - QG2 THR 74 far 0 56 0 - 7.7-12.7 HB3 MET 113 - QG2 THR 74 far 0 58 0 - 8.0-13.6 HG3 PRO 129 - QG1 VAL 80 far 0 100 0 - 8.0-9.7 HG3 PRO 129 - QG2 THR 74 far 0 59 0 - 8.1-12.7 HB3 MET 113 - QD2 LEU 126 far 0 91 0 - 8.2-13.6 HG2 GLU 90 - QG2 THR 74 far 0 57 0 - 8.2-12.7 HG3 GLU 90 - QG2 THR 74 far 0 57 0 - 8.7-12.5 HG2 MET 113 - QD2 LEU 126 far 0 82 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (2.07, 0.80, 21.79 ppm; 4.03 A): 1 out of 17 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 2.6-4.4 10404=73, 8752/2.1=73...(26) HG2 GLU 122 - QD2 LEU 126 far 0 86 0 - 6.2-9.8 HB2 GLU 131 - QG2 THR 74 far 0 43 0 - 6.2-12.1 HB2 PRO 129 - QD2 LEU 126 far 0 88 0 - 6.7-11.5 HG2 PRO 118 - QG1 VAL 80 far 0 83 0 - 6.8-12.4 HG2 GLU 122 - QG2 THR 74 far 0 54 0 - 7.1-11.2 HB2 GLU 131 - QD2 LEU 126 far 0 72 0 - 7.2-11.6 HA ARG 35 - QG2 THR 74 far 0 56 0 - 7.6-15.2 HG2 PRO 118 - QG2 THR 74 far 0 43 0 - 7.6-13.0 HB2 PRO 129 - QG2 THR 74 far 0 55 0 - 7.7-12.8 HB2 PRO 129 - QG1 VAL 80 far 0 97 0 - 7.9-9.0 HA ARG 35 - QD2 LEU 126 far 0 89 0 - 8.2-17.2 HB2 LEU 26 - QG2 THR 74 far 0 58 0 - 8.3-14.5 HG2 PRO 118 - QD2 LEU 126 far 0 72 0 - 8.3-12.2 HG2 GLU 122 - QG1 VAL 80 far 0 97 0 - 9.8-14.8 HB2 LEU 26 - QD2 LEU 126 far 0 91 0 - 9.9-16.4 HG3 PRO 33 - QG2 THR 74 far 0 40 0 - 9.9-20.1 Violated in 7 structures by 0.06 A. Peak 8760 from cnoeabs.peaks (1.29, 0.80, 21.79 ppm; 4.42 A): 2 out of 11 assignments used, quality = 0.99: HG12 ILE 83 + QG1 VAL 80 OK 93 93 100 100 4.3-5.9 ~9984=63, ~9946=61...(24) HG LEU 79 + QG1 VAL 80 OK 83 89 95 99 4.3-6.1 8744/3.2=29, ~2428=24...(38) HG LEU 79 - QG2 THR 74 poor 16 47 35 - 4.3-8.6 HG LEU 79 - QD2 LEU 126 far 4 78 5 - 5.2-10.0 HG3 LYS 24 - QG2 THR 74 far 0 52 0 - 7.7-19.1 HG LEU 87 - QG2 THR 74 far 0 55 0 - 8.1-10.6 HG12 ILE 83 - QG2 THR 74 far 0 51 0 - 8.2-11.2 HG LEU 87 - QG1 VAL 80 far 0 97 0 - 8.3-10.6 HG12 ILE 83 - QD2 LEU 126 far 0 82 0 - 8.7-13.2 HG3 LYS 24 - QD2 LEU 126 far 0 84 0 - 9.1-20.9 HG LEU 87 - QD2 LEU 126 far 0 88 0 - 9.9-12.7 Violated in 9 structures by 0.12 A. Peak 8761 from cnoeabs.peaks (4.33, 0.80, 21.79 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.50: HA TYR 70 + QG2 THR 74 OK 32 57 70 80 3.4-7.0 6771/4.0=44, 8480=29...(13) HA TYR 70 + QD2 LEU 126 OK 26 90 55 51 4.5-8.8 8480=14, 6771/6782=12...(10) HA3 GLY 77 - QG2 THR 74 poor 8 40 20 - 5.5-7.5 HA3 GLY 77 - QD2 LEU 126 far 3 67 5 - 5.2-9.6 HA3 GLY 77 - QG1 VAL 80 far 0 78 0 - 7.2-8.7 HA TYR 70 - QG1 VAL 80 far 0 99 0 - 8.7-11.1 Violated in 8 structures by 0.26 A. Peak 8762 from cnoeabs.peaks (4.31, 0.89, 24.85 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.52: HA3 GLY 78 + QG2 VAL 80 OK 32 60 100 53 4.2-6.0 3.6/9963=45...(5) HA PRO 118 + QG2 VAL 80 OK 29 63 85 54 3.6-7.6 3.6/11705=26...(5) HA TYR 70 - QG2 VAL 80 far 0 90 0 - 6.8-9.5 Violated in 2 structures by 0.02 A. Peak 8763 from cnoeabs.peaks (7.72, 0.89, 24.85 ppm; 3.81 A): 3 out of 3 assignments used, quality = 1.00: H LEU 132 + QG2 VAL 80 OK 99 99 100 100 2.4-2.9 9548=96, 2.8/8748=73...(27) HD21 ASN 128 + QG2 VAL 80 OK 83 100 100 83 3.1-5.2 7604/9523=35...(9) H ALA 134 + QG2 VAL 80 OK 58 63 100 93 4.3-4.8 3.5/9956=39, 3.2/9957=37...(15) Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (6.57, 0.89, 24.85 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.68: QE TYR 117 + QG2 VAL 80 OK 68 99 70 98 3.8-7.7 9571/9596=68...(7) Violated in 16 structures by 1.02 A. Peak 8765 from cnoeabs.peaks (6.64, 0.80, 21.79 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.89: HD21 ASN 84 + QG1 VAL 80 OK 89 99 95 94 1.7-4.9 1.7/8847=53, 8849=50...(9) HD21 ASN 84 - QD2 LEU 126 far 0 90 0 - 9.3-16.3 Violated in 11 structures by 0.49 A. Peak 8766 from cnoeabs.peaks (7.44, 0.80, 21.79 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.97: HD22 ASN 84 + QG1 VAL 80 OK 93 100 95 98 2.1-5.3 1.7/8765=73, 8847=71...(9) H LEU 126 + QD2 LEU 126 OK 59 60 100 98 1.3-3.7 3.0/4272=39, 7577/2.1=33...(22) H LEU 126 - QG2 THR 74 poor 17 35 65 75 2.9-5.6 7579=18, 3.0/4272=17...(13) H LEU 126 - QG1 VAL 80 far 0 71 0 - 8.4-10.4 HD22 ASN 84 - QD2 LEU 126 far 0 91 0 - 9.2-15.1 HD22 ASN 84 - QG2 THR 74 far 0 58 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 8767 from cnoeabs.peaks (8.49, 1.74, 29.11 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: H VAL 80 + HB2 GLU 81 OK 98 100 100 98 4.5-5.3 3.5/6877=41, ~6880=34...(15) H VAL 80 + HB3 GLU 81 OK 76 87 90 98 4.8-6.3 3.5/6877=39, ~6880=34...(16) H LEU 108 - HB3 ARG 109 poor 19 28 100 68 4.4-5.9 4.6/7293=49, 7303/4.6=22...(6) H VAL 80 - HB3 ARG 109 far 0 39 0 - 9.1-12.5 Violated in 2 structures by 0.00 A. Peak 8768 from cnoeabs.peaks (4.36, 2.14, 35.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 77 + HG2 GLU 81 OK 100 100 100 100 1.5-3.5 8773/1.8=74, 1.8/8769=67...(16) Violated in 0 structures by 0.00 A. Peak 8769 from cnoeabs.peaks (3.51, 2.14, 35.27 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 77 + HG2 GLU 81 OK 100 100 100 100 3.2-4.5 1.8/8768=84, 8771/1.8=78...(18) Violated in 3 structures by 0.02 A. Peak 8770 from cnoeabs.peaks (2.96, 2.14, 35.27 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.99: HE2 LYS 85 + HG2 GLU 81 OK 87 97 90 100 2.0-6.9 3.5/10043=60...(35) HA VAL 82 + HG2 GLU 81 OK 78 78 100 100 3.6-5.5 2.9/2461=80, 4.8/2435=64...(28) HE3 LYS 85 + HG2 GLU 81 OK 77 90 85 100 2.8-7.1 3.5/10043=60...(34) HA VAL 71 - HG2 GLU 81 far 0 96 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (3.51, 2.29, 35.27 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.90: HA2 GLY 77 + HG3 GLU 81 OK 90 100 90 100 4.7-5.8 1.8/8773=82, 8769/1.8=76...(17) Violated in 20 structures by 1.10 A. Peak 8773 from cnoeabs.peaks (4.36, 2.29, 35.27 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 77 + HG3 GLU 81 OK 100 100 100 100 3.2-4.5 8768/1.8=77, 1.8/8771=69...(16) Violated in 4 structures by 0.05 A. Peak 8779 from cnoeabs.peaks (1.53, 2.14, 35.27 ppm; 3.76 A): 3 out of 5 assignments used, quality = 0.96: HG3 LYS 85 + HG2 GLU 81 OK 92 97 95 99 3.4-5.3 1.8/10042=39, 10043=38...(41) HG3 LYS 76 + HG2 GLU 81 OK 31 100 40 78 4.5-5.9 11717/8782=23...(20) HD2 LYS 76 + HG2 GLU 81 OK 29 100 40 72 2.6-7.1 8664/8782=24...(15) HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 6.6-9.0 QB ALA 135 - HG2 GLU 81 far 0 99 0 - 6.8-9.5 Violated in 9 structures by 0.09 A. Peak 8780 from cnoeabs.peaks (1.33, 2.14, 35.27 ppm; 4.65 A): 3 out of 5 assignments used, quality = 0.96: HG2 LYS 85 + HG2 GLU 81 OK 88 98 90 100 2.7-6.4 10042=74, 1.8/10043=67...(38) HG LEU 87 + HG2 GLU 81 OK 45 60 75 99 4.0-7.3 2.1/8892=62, 2.1/8781=40...(21) HD3 LYS 76 + HG2 GLU 81 OK 40 92 50 88 2.4-7.7 11718/8782=36...(15) HG LEU 79 - HG2 GLU 81 far 0 78 0 - 7.0-10.1 HG12 ILE 83 - HG2 GLU 81 far 0 71 0 - 7.7-10.5 Violated in 2 structures by 0.03 A. Peak 8781 from cnoeabs.peaks (0.71, 2.14, 35.27 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 87 + HG2 GLU 81 OK 100 100 100 100 2.1-4.3 8892=61, 8893/1.8=44...(33) QD2 LEU 87 + HG2 GLU 81 OK 89 100 90 99 3.9-5.9 2.1/8892=51...(33) QD2 LEU 108 - HG2 GLU 81 far 0 81 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 8782 from cnoeabs.peaks (0.42, 2.14, 35.27 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HG2 GLU 81 OK 100 100 100 100 2.3-4.9 8790/1.8=92...(36) QD2 LEU 132 - HG2 GLU 81 far 0 73 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 8783 from cnoeabs.peaks (0.43, 1.74, 29.11 ppm; 4.94 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 82 + HB2 GLU 81 OK 99 99 100 100 3.2-4.8 6896/4.6=73, 8776/4.0=66...(30) QG2 VAL 82 + HB3 GLU 81 OK 85 85 100 100 2.9-5.3 6896/4.6=73, 8776/4.0=66...(30) QG2 VAL 82 - HB3 ARG 109 far 2 38 5 - 6.3-9.8 QD2 LEU 132 - HB2 GLU 81 far 0 57 0 - 7.1-8.8 QD2 LEU 132 - HB3 GLU 81 far 0 44 0 - 7.8-9.9 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 8784 from cnoeabs.peaks (0.79, 1.74, 29.11 ppm; 4.95 A): 6 out of 15 assignments used, quality = 1.00: QG1 VAL 80 + HB2 GLU 81 OK 99 100 100 99 4.9-5.8 9970/3.0=79, 2424/4.0=73...(10) QG1 VAL 80 + HB3 GLU 81 OK 85 86 100 99 4.6-6.1 9970/3.0=79, 2424/4.0=73...(12) QD1 LEU 79 + HB2 GLU 81 OK 78 97 95 85 5.2-6.5 6874/4.0=34, 9997/3.0=26...(11) QG2 THR 74 + HB2 GLU 81 OK 47 98 65 74 5.2-7.0 10345/8697=30...(9) QD1 LEU 79 + HB3 GLU 81 OK 40 80 60 83 5.4-7.4 6874/4.0=34, 9997/3.0=26...(9) QD1 LEU 79 + HB3 ARG 109 OK 23 35 70 91 4.9-7.8 ~8728=44, ~8728=30...(10) QG2 THR 74 - HB3 GLU 81 poor 14 83 25 70 5.8-8.3 10345/8697=25...(8) QD2 LEU 126 - HB2 GLU 81 far 10 100 10 - 5.1-9.6 QD2 LEU 126 - HB3 GLU 81 far 4 87 5 - 5.8-10.9 QD1 LEU 95 - HB3 ARG 109 far 1 23 5 - 6.0-11.5 QG1 VAL 80 - HB3 ARG 109 far 0 39 0 - 7.5-10.1 QD1 LEU 95 - HB3 GLU 81 far 0 57 0 - 7.8-15.2 QD1 LEU 95 - HB2 GLU 81 far 0 73 0 - 8.3-14.7 QD2 LEU 95 - HB3 ARG 109 far 0 32 0 - 8.4-13.4 QD2 LEU 95 - HB2 GLU 81 far 0 92 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 8785 from cnoeabs.peaks (0.68, 1.74, 29.11 ppm; 6.80 A): 8 out of 13 assignments used, quality = 1.00: QD1 ILE 83 + HB2 GLU 81 OK 82 98 100 83 5.0-7.3 8775/4.0=57...(8) QD1 LEU 87 + HB2 GLU 81 OK 68 68 100 100 3.8-5.5 8892/3.0=55...(28) QD1 ILE 83 + HB3 GLU 81 OK 66 83 100 80 5.1-7.8 8775/4.0=57...(7) QD2 LEU 87 + HB2 GLU 81 OK 65 65 100 100 4.1-7.4 ~8892=82, ~8892=65...(28) QD1 LEU 87 + HB3 GLU 81 OK 53 53 100 100 3.8-5.7 8892/3.0=55...(30) QD2 LEU 87 + HB3 GLU 81 OK 50 50 100 100 3.8-7.4 ~8892=82, ~8892=65...(27) QD1 ILE 83 + HB3 ARG 109 OK 37 37 100 100 3.7-6.3 10030/3.6=96, ~10660=94...(17) QD2 LEU 39 + HD2 LYS 36 OK 27 79 55 64 6.0-9.0 ~10977=26, 8117/5.3=19...(7) QD2 LEU 87 - HB3 ARG 109 poor 13 20 65 - 6.4-11.2 QD1 LEU 87 - HB3 ARG 109 far 1 21 5 - 7.6-11.3 QD2 LEU 66 - HD2 LYS 36 far 0 80 0 - 9.2-12.2 HB3 LEU 116 - HB3 ARG 109 far 0 39 0 - 9.9-14.3 QD2 LEU 66 - HB3 ARG 109 far 0 32 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (1.55, 2.29, 35.27 ppm; 4.03 A): 2 out of 9 assignments used, quality = 0.98: HD2 LYS 85 + HG3 GLU 81 OK 91 92 100 99 1.8-4.4 ~10042=33, ~10043=31...(41) HD3 LYS 85 + HG3 GLU 81 OK 72 76 95 100 2.0-5.6 ~10042=33, ~10043=31...(41) HD2 LYS 76 - HG3 GLU 81 poor 18 81 30 74 2.9-8.2 8664/8790=24...(16) HG3 LYS 76 - HG3 GLU 81 poor 14 71 20 - 4.0-7.0 HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 6.0-11.7 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 6.0-9.3 QB ALA 135 - HG3 GLU 81 far 0 60 0 - 6.2-8.5 HG3 ARG 109 - HG3 GLU 81 far 0 65 0 - 9.2-14.2 HG2 ARG 109 - HG3 GLU 81 far 0 97 0 - 9.6-14.2 Violated in 1 structures by 0.00 A. Peak 8787 from cnoeabs.peaks (1.32, 2.29, 35.27 ppm; 4.97 A): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 85 + HG3 GLU 81 OK 100 100 100 100 1.5-5.8 10042/1.8=84...(38) HG LEU 87 + HG3 GLU 81 OK 56 87 65 100 3.3-7.7 ~8892=62, 2.1/8893=54...(18) HD3 LYS 76 + HG3 GLU 81 OK 29 68 50 84 3.2-8.9 11718/8790=31...(14) HG LEU 79 - HG3 GLU 81 far 0 97 0 - 6.6-10.3 HG12 ILE 83 - HG3 GLU 81 far 0 93 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 8789 from cnoeabs.peaks (0.72, 2.29, 35.27 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 87 + HG3 GLU 81 OK 95 96 100 100 2.2-4.6 8892/1.8=66, 8893=57...(27) QD2 LEU 87 + HG3 GLU 81 OK 72 97 75 100 3.3-6.2 ~8892=49, 2.1/8893=45...(26) QD2 LEU 108 - HG3 GLU 81 far 0 97 0 - 8.6-12.3 QD1 LEU 108 - HG3 GLU 81 far 0 68 0 - 9.7-12.2 Violated in 2 structures by 0.00 A. Peak 8790 from cnoeabs.peaks (0.42, 2.29, 35.27 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HG3 GLU 81 OK 100 100 100 100 1.9-5.2 8776/6880=69...(36) QD2 LEU 132 - HG3 GLU 81 far 0 85 0 - 8.0-10.5 Violated in 4 structures by 0.05 A. Peak 8794 from cnoeabs.peaks (-1.12, 3.12, 58.71 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA LEU 79 OK 99 99 100 100 4.1-5.5 2.1/10006=95...(19) Violated in 7 structures by 0.06 A. Peak 8795 from cnoeabs.peaks (0.08, 1.37, 30.17 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.63: QG1 VAL 73 + HB VAL 82 OK 63 63 100 100 1.5-2.9 8797/2.1=96, 8796/2.1=93...(39) QG1 VAL 73 - HB2 ARG 109 poor 17 29 80 74 5.2-8.0 8796/2487=32...(8) Violated in 0 structures by 0.00 A. Peak 8796 from cnoeabs.peaks (0.11, -1.12, 18.38 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QG1 VAL 82 OK 100 100 100 100 2.4-3.7 10653=100, 8585/2.1=95...(39) Violated in 0 structures by 0.00 A. Peak 8797 from cnoeabs.peaks (0.10, 0.42, 24.59 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 73 + QG2 VAL 82 OK 97 97 100 100 1.5-2.6 8585=95, 2.1/8594=55...(53) Violated in 0 structures by 0.00 A. Peak 8798 from cnoeabs.peaks (0.73, 0.42, 24.59 ppm; 2.80 A): 3 out of 8 assignments used, quality = 0.97: QG2 VAL 73 + QG2 VAL 82 OK 80 81 100 100 1.6-3.1 2.1/8585=55, 8594=45...(43) QD1 LEU 87 + QG2 VAL 82 OK 68 68 100 100 1.3-3.4 2.1/11566=38, 8882=35...(49) QD2 LEU 87 + QG2 VAL 82 OK 60 71 85 100 1.3-4.5 2.1/8882=48...(46) QD2 LEU 108 - QG2 VAL 82 far 5 100 5 - 4.3-6.9 QD1 LEU 72 - QG2 VAL 82 far 0 76 0 - 4.5-6.6 QD2 LEU 72 - QG2 VAL 82 far 0 65 0 - 4.6-6.5 QD1 LEU 108 - QG2 VAL 82 far 0 96 0 - 4.9-6.9 QD1 ILE 136 - QG2 VAL 82 far 0 78 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 8799 from cnoeabs.peaks (1.08, 0.42, 24.59 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 26 - QG2 VAL 82 far 0 99 0 - 7.8-12.9 Violated in 20 structures by 7.31 A. Peak 8800 from cnoeabs.peaks (1.20, 0.42, 24.59 ppm; 3.49 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 108 - QG2 VAL 82 far 0 97 0 - 5.4-9.9 QD1 LEU 26 - QG2 VAL 82 far 0 89 0 - 7.8-12.0 QG2 THR 107 - QG2 VAL 82 far 0 73 0 - 7.8-10.9 Violated in 20 structures by 3.10 A. Peak 8801 from cnoeabs.peaks (1.88, 0.42, 24.59 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.96: HB3 LYS 76 + QG2 VAL 82 OK 87 87 100 100 1.8-4.7 2.9/8821=48, 1.8/8655=45...(31) HB3 LYS 85 + QG2 VAL 82 OK 71 93 85 90 4.0-5.4 8891/8882=24, ~2580=23...(21) HG LEU 69 - QG2 VAL 82 far 0 90 0 - 5.9-8.1 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 6.5-8.5 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 7.2-9.0 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 7.6-10.4 HB2 LYS 24 - QG2 VAL 82 far 0 73 0 - 9.7-18.7 Violated in 7 structures by 0.12 A. Peak 8802 from cnoeabs.peaks (2.12, 0.42, 24.59 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 3.3-3.9 2.1/8585=100...(43) HG2 GLU 81 + QG2 VAL 82 OK 81 81 100 100 2.3-4.9 1.8/8790=77...(36) HB2 GLU 75 - QG2 VAL 82 far 0 100 0 - 6.5-7.7 HG2 GLN 111 - QG2 VAL 82 far 0 97 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 8803 from cnoeabs.peaks (2.77, 0.42, 24.59 ppm; 4.71 A): 2 out of 5 assignments used, quality = 1.00: HE3 LYS 76 + QG2 VAL 82 OK 99 99 100 100 1.4-3.6 3.0/11718=74...(39) HE2 LYS 76 + QG2 VAL 82 OK 97 97 100 100 1.3-4.2 3.0/11718=74...(35) HB3 ASN 84 - QG2 VAL 82 far 0 95 0 - 6.4-8.2 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 7.2-10.2 HB2 ASN 96 - QG2 VAL 82 far 0 57 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 8804 from cnoeabs.peaks (3.19, 0.42, 24.59 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 73 + QG2 VAL 82 OK 100 100 100 100 1.2-2.4 8583=88, 2174/8585=54...(52) Violated in 0 structures by 0.00 A. Peak 8805 from cnoeabs.peaks (3.17, -1.12, 18.38 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.71: HA VAL 73 + QG1 VAL 82 OK 71 71 100 100 2.7-4.1 8804/2.1=91...(38) HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 8.0-9.3 HD2 ARG 144 - QG1 VAL 82 far 0 85 0 - 9.2-22.3 HD3 ARG 144 - QG1 VAL 82 far 0 73 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (1.91, -1.12, 18.38 ppm; 4.99 A): 3 out of 12 assignments used, quality = 1.00: HG13 ILE 83 + QG1 VAL 82 OK 100 100 100 100 3.1-4.9 9991=91, 2.1/10020=85...(22) HB2 LYS 86 + QG1 VAL 82 OK 99 100 100 99 4.4-5.7 6992/8877=80...(14) HB2 ARG 89 + QG1 VAL 82 OK 52 85 85 73 5.7-7.2 4.4/9976=50...(4) HB3 LEU 69 - QG1 VAL 82 poor 20 98 20 - 6.3-8.4 HB3 ARG 89 - QG1 VAL 82 poor 15 93 25 65 5.7-7.7 7033/9976=53...(3) QE MET 68 - QG1 VAL 82 far 0 99 0 - 7.5-9.0 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 8.0-10.1 HB ILE 136 - QG1 VAL 82 far 0 100 0 - 8.3-11.3 HB3 LEU 132 - QG1 VAL 82 far 0 97 0 - 8.3-10.5 HB3 GLN 111 - QG1 VAL 82 far 0 90 0 - 8.7-11.1 HB ILE 101 - QG1 VAL 82 far 0 95 0 - 9.4-13.2 HB2 LYS 24 - QG1 VAL 82 far 0 93 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 8807 from cnoeabs.peaks (1.58, -1.12, 18.38 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.22: HD3 LYS 85 + QG1 VAL 82 OK 22 100 30 72 4.4-7.0 8818/2.4=25, 5.7/9982=23...(8) HG3 ARG 109 - QG1 VAL 82 poor 20 100 20 - 4.0-7.6 HD2 LYS 85 - QG1 VAL 82 poor 19 97 20 - 4.6-6.9 HG2 ARG 109 - QG1 VAL 82 poor 19 93 20 - 4.5-7.6 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 5.8-7.7 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 5.8-7.5 HG2 ARG 145 - QG1 VAL 82 far 0 99 0 - 6.2-20.9 HB2 LEU 97 - QG1 VAL 82 far 0 60 0 - 6.8-11.9 HG3 ARG 145 - QG1 VAL 82 far 0 97 0 - 7.0-21.5 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 7.8-10.3 Violated in 20 structures by 1.91 A. Peak 8808 from cnoeabs.peaks (1.24, -1.12, 18.38 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 87 + QG1 VAL 82 OK 97 97 100 100 2.5-4.9 11009/2.1=57, 8879=50...(33) HB3 LEU 97 - QG1 VAL 82 far 0 93 0 - 6.4-12.1 QG2 THR 107 - QG1 VAL 82 far 0 76 0 - 6.5-9.0 HB2 LEU 132 - QG1 VAL 82 far 0 87 0 - 7.4-10.4 QG2 THR 99 - QG1 VAL 82 far 0 90 0 - 8.0-11.8 QG2 THR 102 - QG1 VAL 82 far 0 71 0 - 9.3-12.0 HG12 ILE 101 - QG1 VAL 82 far 0 96 0 - 9.6-13.2 Violated in 15 structures by 0.81 A. Peak 8809 from cnoeabs.peaks (1.05, -1.12, 18.38 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 91 + QG1 VAL 82 OK 100 100 100 100 1.8-3.4 11028=100, 2.1/11029=89...(23) QD2 LEU 26 - QG1 VAL 82 far 0 65 0 - 7.7-12.2 QG2 THR 110 - QG1 VAL 82 far 0 89 0 - 8.5-9.6 HB2 LEU 116 - QG1 VAL 82 far 0 96 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 8810 from cnoeabs.peaks (0.73, -1.12, 18.38 ppm; 3.13 A): 5 out of 7 assignments used, quality = 1.00: QD2 LEU 87 + QG1 VAL 82 OK 85 85 100 100 1.5-4.3 2.1/8883=49, 10055=43...(42) QD1 LEU 87 + QG1 VAL 82 OK 83 83 100 100 1.7-4.2 2.1/10055=46...(42) QD2 LEU 108 + QG1 VAL 82 OK 76 100 95 80 3.5-5.6 10226/9975=22...(20) QG2 VAL 73 + QG1 VAL 82 OK 65 65 100 100 1.5-3.7 2.1/10653=42, 11036=38...(39) QD1 LEU 108 + QG1 VAL 82 OK 26 87 45 67 3.5-5.5 2.1/10654=18...(16) QD1 ILE 136 - QG1 VAL 82 far 0 63 0 - 5.5-8.5 QD1 LEU 72 - QG1 VAL 82 far 0 60 0 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 8811 from cnoeabs.peaks (0.91, -1.12, 18.38 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.98: QG2 ILE 91 + QG1 VAL 82 OK 93 93 100 100 3.0-4.2 11026=89, 3.3/11029=80...(32) HB2 LEU 108 + QG1 VAL 82 OK 75 90 90 93 3.8-7.5 3.2/10654=28...(15) QG2 VAL 80 - QG1 VAL 82 far 0 85 0 - 6.6-7.4 QD1 ILE 101 - QG1 VAL 82 far 0 65 0 - 7.7-10.5 QD2 LEU 29 - QG1 VAL 82 far 0 100 0 - 8.3-14.1 HB2 LEU 64 - QG1 VAL 82 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (0.31, -1.12, 18.38 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + QG1 VAL 82 OK 97 97 100 100 1.9-3.3 11029=95, 8813/2.1=58...(31) Violated in 4 structures by 0.01 A. Peak 8813 from cnoeabs.peaks (0.30, 0.42, 24.59 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.78: QD1 ILE 91 + QG2 VAL 82 OK 78 78 100 100 1.5-3.0 8812/2.1=62...(48) QD2 LEU 42 - QG2 VAL 82 far 0 99 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8814 from cnoeabs.peaks (0.76, 1.37, 30.17 ppm; 4.35 A): 4 out of 16 assignments used, quality = 1.00: QG2 VAL 73 + HB VAL 82 OK 99 99 100 100 2.2-3.7 8594/2.1=92...(36) QD1 LEU 79 + HB VAL 82 OK 82 83 100 99 2.7-4.7 9941/2.1=62, 4.0/2364=53...(24) QD1 LEU 79 + HB2 ARG 109 OK 30 41 80 90 4.0-6.7 9271/3.0=35, ~8728=33...(15) QD1 ILE 136 + HB2 ARG 109 OK 28 56 50 98 2.6-7.3 9669/3.6=66, 9668/3.6=62...(20) QG2 VAL 73 - HB2 ARG 109 poor 17 56 30 - 4.5-8.2 QD1 LEU 108 - HB2 ARG 109 poor 17 48 35 - 2.8-7.0 QD1 LEU 108 - HB VAL 82 far 9 92 10 - 5.2-8.1 QG2 THR 74 - HB VAL 82 far 0 78 0 - 6.0-8.3 QD2 LEU 95 - HB VAL 82 far 0 90 0 - 6.2-11.6 QD1 ILE 136 - HB VAL 82 far 0 100 0 - 6.2-9.0 QD1 LEU 72 - HB VAL 82 far 0 100 0 - 7.1-9.4 QD2 LEU 72 - HB VAL 82 far 0 100 0 - 7.2-8.9 QD2 LEU 126 - HB VAL 82 far 0 60 0 - 7.2-10.7 QD2 LEU 95 - HB2 ARG 109 far 0 47 0 - 7.9-13.2 QG2 THR 74 - HB2 ARG 109 far 0 38 0 - 9.4-13.7 QD2 LEU 72 - HB2 ARG 109 far 0 58 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 8815 from cnoeabs.peaks (0.73, 2.98, 66.39 ppm; 3.23 A): 3 out of 13 assignments used, quality = 0.98: QD1 LEU 87 + HA VAL 82 OK 83 83 100 100 1.3-3.7 8883/2.4=37...(44) QD2 LEU 87 + HA VAL 82 OK 81 85 95 100 1.2-4.8 10055/2.4=38...(42) QG2 VAL 73 + HA VAL 82 OK 36 65 55 100 4.0-5.9 11036/2.4=28, ~10526=27...(32) QD1 LEU 72 - HA VAL 71 poor 13 30 45 - 3.9-6.9 QG2 VAL 73 - HA VAL 71 poor 7 33 20 - 4.2-6.7 QD2 LEU 108 - HA VAL 82 far 0 100 0 - 6.7-9.3 QD1 LEU 108 - HA VAL 82 far 0 87 0 - 6.8-9.1 QD1 LEU 72 - HA VAL 82 far 0 60 0 - 7.5-10.4 QD2 LEU 108 - HA VAL 71 far 0 61 0 - 7.7-11.5 QD1 ILE 136 - HA VAL 82 far 0 63 0 - 8.1-10.9 QD2 LEU 87 - HA VAL 71 far 0 46 0 - 8.3-12.2 QD1 LEU 87 - HA VAL 71 far 0 44 0 - 9.2-10.4 QD1 LEU 108 - HA VAL 71 far 0 47 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 8816 from cnoeabs.peaks (1.26, 2.98, 66.39 ppm; 3.75 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 132 - HA VAL 82 far 0 100 0 - 9.1-12.4 QB ALA 104 - HA VAL 82 far 0 90 0 - 9.4-11.0 Violated in 20 structures by 5.64 A. Peak 8818 from cnoeabs.peaks (1.57, 2.98, 66.39 ppm; 4.24 A): 3 out of 14 assignments used, quality = 1.00: HD3 LYS 85 + HA VAL 82 OK 96 100 100 96 2.4-5.5 8807/2.4=75, 3.6/2580=48...(11) HD2 LYS 85 + HA VAL 82 OK 95 100 100 95 2.4-5.3 ~8807=52, 3.6/2580=48...(14) HG3 ARG 124 + HA VAL 71 OK 37 60 85 74 3.8-7.3 1.8/2079=20, ~2094=13...(14) HB2 LEU 79 - HA VAL 71 far 4 36 10 - 5.4-8.7 HB2 LEU 126 - HA VAL 71 far 3 61 5 - 5.3-8.9 HB3 LEU 79 - HA VAL 71 far 0 43 0 - 6.2-10.3 HB2 LEU 66 - HA VAL 71 far 0 61 0 - 6.9-10.0 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 7.2-11.1 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 7.4-11.0 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 7.5-8.8 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 7.8-8.8 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 8.5-12.2 HG2 ARG 145 - HA VAL 82 far 0 100 0 - 8.9-26.2 HG3 ARG 145 - HA VAL 82 far 0 100 0 - 9.4-26.2 Violated in 2 structures by 0.01 A. Peak 8819 from cnoeabs.peaks (3.67, 0.42, 24.59 ppm; 5.60 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 99 99 100 100 5.3-5.4 9988/2.1=97, 2.9/6908=93...(24) HA ILE 91 + QG2 VAL 82 OK 63 63 100 100 4.5-6.0 4.2/8813=88, ~11026=65...(25) HA THR 92 - QG2 VAL 82 far 8 83 10 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 8820 from cnoeabs.peaks (4.03, 0.42, 24.59 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 81 + QG2 VAL 82 OK 99 99 100 100 4.8-5.4 3.6/6896=93, 2.9/8776=83...(30) HA MET 113 - QG2 VAL 82 far 0 60 0 - 8.2-11.1 HB THR 107 - QG2 VAL 82 far 0 97 0 - 9.8-12.9 Violated in 13 structures by 0.13 A. Peak 8821 from cnoeabs.peaks (4.15, 0.42, 24.59 ppm; 4.39 A): 3 out of 6 assignments used, quality = 1.00: HA LYS 76 + QG2 VAL 82 OK 100 100 100 100 4.2-5.8 8653=96, 3.0/8649=64...(29) HA TRP 88 + QG2 VAL 82 OK 80 81 100 100 2.9-4.8 8826/2.1=66, ~8885=47...(27) HG1 THR 74 + QG2 VAL 82 OK 30 81 40 92 4.5-7.2 8572/10001=39...(12) HA LEU 126 - QG2 VAL 82 far 0 100 0 - 6.4-10.2 HA GLU 120 - QG2 VAL 82 far 0 93 0 - 8.3-11.4 HA3 GLY 125 - QG2 VAL 82 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 8822 from cnoeabs.peaks (4.64, 0.42, 24.59 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + QG2 VAL 82 OK 100 100 100 100 4.3-5.6 3.0/11009=100...(28) HA ARG 124 - QG2 VAL 82 far 0 71 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (6.79, 0.42, 24.59 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: H LYS 76 + QG2 VAL 82 OK 100 100 100 100 3.2-4.6 8649=77, 3.0/8821=58...(29) QE TYR 112 + QG2 VAL 82 OK 66 99 90 74 4.3-6.0 2163/8804=22...(12) HD21 ASN 96 - QG2 VAL 82 far 0 95 0 - 6.6-15.9 QD PHE 67 - QG2 VAL 82 far 0 57 0 - 8.9-10.7 Violated in 3 structures by 0.02 A. Peak 8824 from cnoeabs.peaks (3.67, -1.12, 18.38 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 82 OK 99 99 100 100 3.0-4.0 9988=98, 2.9/6907=73...(26) HA ILE 91 + QG1 VAL 82 OK 63 63 100 100 4.9-5.7 3.2/11026=64...(17) HA THR 92 - QG1 VAL 82 far 4 83 5 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 8825 from cnoeabs.peaks (3.96, -1.12, 18.38 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.71: HA LYS 86 + QG1 VAL 82 OK 60 60 100 100 2.5-3.8 3.6/8877=89, 3.0/8871=84...(15) HA PHE 106 + QG1 VAL 82 OK 28 100 40 70 6.0-9.0 7281/9974=28...(8) HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 8.3-11.0 HA GLU 75 - QG1 VAL 82 far 0 90 0 - 8.4-9.4 HB3 SER 127 - QG1 VAL 82 far 0 68 0 - 8.7-11.6 HB3 SER 103 - QG1 VAL 82 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 8826 from cnoeabs.peaks (4.18, -1.12, 18.38 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.96: HA TRP 88 + QG1 VAL 82 OK 96 96 100 100 1.7-3.0 8931=85, 3.0/8885=57...(32) HG1 THR 74 - QG1 VAL 82 far 0 96 0 - 6.4-9.4 HA GLU 120 - QG1 VAL 82 far 0 85 0 - 9.4-12.5 HA LEU 64 - QG1 VAL 82 far 0 97 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 8827 from cnoeabs.peaks (4.64, -1.12, 18.38 ppm; 4.98 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.6-5.0 3.0/8877=93, 10056=93...(29) HG1 THR 110 - QG1 VAL 82 far 0 100 0 - 8.8-11.0 HA ASN 139 - QG1 VAL 82 far 0 99 0 - 8.9-12.9 HA GLN 111 - QG1 VAL 82 far 0 100 0 - 9.7-11.2 Violated in 1 structures by 0.00 A. Peak 8828 from cnoeabs.peaks (6.83, -1.12, 18.38 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.8-3.9 9977/9941=64...(26) HD21 ASN 96 - QG1 VAL 82 far 4 71 5 - 5.3-15.7 Violated in 0 structures by 0.00 A. Peak 8829 from cnoeabs.peaks (8.12, -1.12, 18.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QG1 VAL 82 OK 100 100 100 100 1.8-3.8 8877=99, 8887/2.4=61...(20) Violated in 1 structures by 0.01 A. Peak 8830 from cnoeabs.peaks (9.54, -1.12, 18.38 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.7-4.3 8925=95, 2.8/8828=75...(29) Violated in 0 structures by 0.00 A. Peak 8831 from cnoeabs.peaks (8.12, 0.42, 24.59 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QG2 VAL 82 OK 100 100 100 100 3.6-4.6 8876=99, 8877/2.1=85...(18) H THR 107 - QG2 VAL 82 far 0 63 0 - 9.2-11.8 Violated in 16 structures by 0.22 A. Peak 8832 from cnoeabs.peaks (9.53, 3.67, 64.81 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: HE1 TRP 88 + HA ILE 83 OK 99 99 100 100 1.6-3.5 8914=98, 8923/2515=53...(23) Violated in 0 structures by 0.00 A. Peak 8833 from cnoeabs.peaks (7.54, 3.67, 64.81 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.98: H TRP 88 + HA ILE 83 OK 88 100 95 92 4.3-6.1 8885/9988=47...(12) H LYS 86 + HA ILE 83 OK 84 85 100 99 3.1-3.8 10048=71, 3.0/10011=68...(12) H ILE 91 - HA ILE 83 far 0 99 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 8834 from cnoeabs.peaks (6.83, 3.67, 64.81 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 88 + HA ILE 83 OK 98 98 100 100 2.7-4.5 2.8/8914=92...(25) HD21 ASN 96 - HA ILE 83 far 0 60 0 - 8.9-22.5 HE21 GLN 133 - HA ILE 83 far 0 71 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 8835 from cnoeabs.peaks (6.94, 0.85, 16.44 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.98: HD21 ASN 139 + QG2 ILE 83 OK 98 98 100 100 1.7-4.6 9733=72, 9732/9998=60...(19) QD TYR 112 - QG2 ILE 83 far 10 97 10 - 5.7-7.5 Violated in 1 structures by 0.01 A. Peak 8836 from cnoeabs.peaks (9.55, 0.85, 16.44 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 88 + QG2 ILE 83 OK 93 93 100 100 3.0-4.9 8923=89, 8914/2515=58...(29) Violated in 3 structures by 0.07 A. Peak 8838 from cnoeabs.peaks (7.89, 4.43, 55.60 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.99: H ILE 83 + HA ASN 84 OK 98 99 100 100 5.1-5.4 6911/10037=72...(14) HD22 ASN 139 + HA ASN 84 OK 72 100 75 96 3.5-10.8 1.7/9746=73, 9747=51...(10) Violated in 11 structures by 0.17 A. Peak 8839 from cnoeabs.peaks (7.56, 4.43, 55.60 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: H LYS 86 + HA ASN 84 OK 99 100 100 99 4.0-4.6 6967/3.6=69, 8866/2.9=54...(10) H TRP 88 - HA ASN 84 far 0 81 0 - 7.9-8.9 Violated in 18 structures by 0.17 A. Peak 8850 from cnoeabs.peaks (1.71, 2.71, 37.92 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 86 + HB2 ASN 84 OK 98 98 100 100 6.2-6.8 8853/3.0=100, ~8854=65...(6) HB2 LYS 85 + HB2 ASN 84 OK 97 97 100 100 4.9-5.7 3.9/2560=94, 2.9/8862=57...(12) HB3 GLU 81 + HB2 ASN 84 OK 89 89 100 100 4.6-6.5 3.0/2439=100, ~2561=89...(14) HB2 GLU 81 + HB2 ASN 84 OK 60 60 100 100 5.1-6.7 3.0/2439=100, ~2561=89...(13) HB3 ARG 144 - HB2 ASN 84 far 0 83 0 - 8.3-24.9 HB3 ARG 109 - HB2 ASN 84 far 0 96 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8851 from cnoeabs.peaks (1.53, 2.71, 37.92 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 135 + HB2 ASN 84 OK 98 98 100 100 3.4-6.4 8848/6938=82...(10) HG3 LYS 85 + HB2 ASN 84 OK 93 96 100 98 2.9-6.1 6962/2560=69...(15) HD2 LYS 76 - HB2 ASN 84 far 0 100 0 - 7.0-12.2 HB3 LEU 79 - HB2 ASN 84 far 0 87 0 - 8.2-10.7 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (0.82, 2.71, 37.92 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.81: QG1 VAL 80 + HB2 ASN 84 OK 81 81 100 100 3.2-5.4 8847/6944=100...(10) QD1 LEU 95 - HB2 ASN 84 far 0 100 0 - 9.5-16.4 QD2 LEU 126 - HB2 ASN 84 far 0 65 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 8853 from cnoeabs.peaks (1.71, 4.43, 55.60 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.82: HD2 LYS 86 + HA ASN 84 OK 82 98 100 84 4.0-4.9 3.0/8854=43, 6959/3.6=32...(8) HB3 ARG 144 - HA ASN 84 far 0 83 0 - 5.8-22.9 HB2 LYS 85 - HA ASN 84 far 0 97 0 - 6.0-6.4 HB3 GLU 81 - HA ASN 84 far 0 89 0 - 7.3-8.2 HB2 GLU 81 - HA ASN 84 far 0 60 0 - 7.8-8.3 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 7.8-10.3 Violated in 13 structures by 0.19 A. Peak 8854 from cnoeabs.peaks (1.37, 4.43, 55.60 ppm; 5.46 A): 1 out of 5 assignments used, quality = 0.86: HG2 LYS 86 + HA ASN 84 OK 86 87 100 99 4.3-5.7 3.0/8853=88...(6) HB2 ARG 109 - HA ASN 84 far 5 99 5 - 6.8-9.1 HB VAL 82 - HA ASN 84 far 0 100 0 - 7.4-7.8 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.2-12.4 HD3 LYS 76 - HA ASN 84 far 0 68 0 - 9.7-13.2 Violated in 3 structures by 0.03 A. Peak 8855 from cnoeabs.peaks (0.84, 4.43, 55.60 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 83 + HA ASN 84 OK 97 97 100 100 3.0-3.7 10037=88, 6925/2.9=64...(25) QD1 LEU 95 - HA ASN 84 far 0 60 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 8860 from cnoeabs.peaks (0.72, 4.22, 55.53 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 87 + HA LYS 85 OK 99 99 100 100 3.9-5.3 10064=69, 2.1/8904=64...(33) QD2 LEU 87 + HA LYS 85 OK 54 99 55 100 3.2-7.3 8904=83, 2.1/10064=59...(34) QD2 LEU 108 - HA LYS 85 far 0 93 0 - 8.7-11.9 Violated in 16 structures by 0.31 A. Peak 8861 from cnoeabs.peaks (2.19, 4.22, 55.53 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 86 + HA LYS 85 OK 99 99 100 100 4.4-4.8 6981/3.6=84, 8863/3.0=47...(17) Violated in 0 structures by 0.00 A. Peak 8862 from cnoeabs.peaks (2.74, 4.22, 55.53 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.62: HB2 ASN 84 + HA LYS 85 OK 62 71 100 88 4.1-5.2 2560/3.0=46, ~6955=41...(10) HE3 LYS 76 - HA LYS 85 far 12 81 15 - 6.2-9.6 HE2 LYS 76 - HA LYS 85 far 9 89 10 - 6.4-10.0 Violated in 1 structures by 0.01 A. Peak 8864 from cnoeabs.peaks (2.73, 1.52, 25.93 ppm; 4.75 A): 3 out of 3 assignments used, quality = 0.93: HB2 ASN 84 + HG3 LYS 85 OK 79 81 100 98 2.9-6.1 4.7/6962=64...(15) HE2 LYS 76 + HG3 LYS 85 OK 44 81 65 84 3.4-7.6 8894/10049=14...(28) HE3 LYS 76 + HG3 LYS 85 OK 42 71 70 84 2.5-7.4 8894/10049=15...(28) Violated in 1 structures by 0.02 A. Peak 8867 from cnoeabs.peaks (8.56, 3.93, 57.01 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HA LYS 86 OK 100 100 100 100 4.2-4.5 6967/6979=92...(17) Violated in 1 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (0.72, 3.93, 57.01 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 87 + HA LYS 86 OK 81 92 90 98 3.8-6.3 4.4/6991=61...(14) QD2 LEU 87 + HA LYS 86 OK 78 93 85 99 3.1-6.6 2801/6991=68...(14) QD2 LEU 108 - HA LYS 86 poor 15 99 55 28 4.4-7.9 10654/10053=13...(5) QD1 LEU 108 - HA LYS 86 far 8 76 10 - 5.6-7.7 Violated in 4 structures by 0.19 A. Peak 8875 from cnoeabs.peaks (0.91, 2.18, 28.31 ppm; 4.17 A): 3 out of 15 assignments used, quality = 0.94: QG1 VAL 63 + HB2 GLN 25 OK 69 77 90 100 1.8-7.6 2.1/9830=89, ~9829=65...(29) QG2 VAL 63 + HB2 GLN 25 OK 60 66 90 100 1.8-8.7 9830=87, 9829/1.8=85...(31) QD2 LEU 29 + HB2 GLN 25 OK 54 78 70 99 3.1-7.7 10532/2.9=46...(28) HB2 LEU 64 - HB2 GLN 25 far 8 76 10 - 4.9-14.0 QG2 VAL 80 - HG2 PRO 129 far 0 51 0 - 6.9-7.8 QG1 VAL 53 - HB2 GLN 25 far 0 76 0 - 7.4-16.0 QD1 ILE 101 - HB2 GLN 25 far 0 46 0 - 8.0-17.0 QG2 ILE 91 - HB2 GLN 25 far 0 66 0 - 8.4-13.5 QG2 ILE 101 - HB2 GLN 25 far 0 40 0 - 8.8-17.8 QG2 ILE 91 - HB3 LYS 86 far 0 92 0 - 8.9-10.6 HB2 LEU 108 - HB2 GLN 25 far 0 63 0 - 9.2-16.6 QG2 ILE 101 - HB3 LYS 86 far 0 60 0 - 9.3-13.9 HB2 LEU 108 - HB3 LYS 86 far 0 89 0 - 9.5-12.3 QG2 ILE 136 - HB3 LYS 86 far 0 60 0 - 9.7-14.1 QD1 ILE 101 - HB3 LYS 86 far 0 68 0 - 9.7-13.8 Violated in 2 structures by 0.02 A. Peak 8878 from cnoeabs.peaks (0.42, 1.23, 42.32 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HB3 LEU 87 OK 100 100 100 100 2.2-5.0 2.1/8808=89, 8880/1.8=81...(37) Violated in 8 structures by 0.10 A. Peak 8879 from cnoeabs.peaks (-1.12, 1.23, 42.32 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HB3 LEU 87 OK 100 100 100 100 2.5-4.9 8808=96, 8881/1.8=74...(33) Violated in 12 structures by 0.23 A. Peak 8880 from cnoeabs.peaks (0.42, 1.61, 42.32 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 1.9-5.1 11009/1.8=90...(46) QD2 LEU 132 - HB2 LEU 87 far 0 76 0 - 9.3-13.3 HG2 LYS 114 - HB3 LEU 64 far 0 67 0 - 9.3-14.1 Violated in 12 structures by 0.19 A. Peak 8881 from cnoeabs.peaks (-1.11, 1.61, 42.32 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 82 + HB2 LEU 87 OK 97 97 100 100 1.8-4.9 8808/1.8=87, 2.1/8880=69...(37) QG1 VAL 82 - HB3 LEU 64 far 0 95 0 - 8.9-10.7 Violated in 13 structures by 0.24 A. Peak 8882 from cnoeabs.peaks (0.42, 0.71, 25.72 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + QD1 LEU 87 OK 100 100 100 100 1.3-3.4 8798=57, 11566/2.1=54...(53) QD2 LEU 132 - QD1 LEU 87 far 0 81 0 - 7.9-10.4 Violated in 3 structures by 0.01 A. Peak 8883 from cnoeabs.peaks (-1.12, 0.71, 25.72 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 LEU 87 OK 100 100 100 100 1.7-4.2 2.1/8882=79...(44) Violated in 7 structures by 0.07 A. Peak 8886 from cnoeabs.peaks (2.94, 1.61, 42.32 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.48: HE3 LYS 85 + HB2 LEU 87 OK 28 100 30 94 2.3-7.5 10052/3.2=19...(45) HE2 LYS 85 + HB2 LEU 87 OK 28 99 30 94 1.9-7.0 10052/3.2=18...(44) HE3 LYS 93 - HB3 LEU 64 far 0 99 0 - 6.9-13.8 HB3 TYR 27 - HB3 LEU 64 far 0 64 0 - 8.2-13.6 HE2 LYS 93 - HB3 LEU 64 far 0 98 0 - 8.2-14.9 HE2 LYS 61 - HB3 LEU 64 far 0 98 0 - 9.1-14.9 HB2 TYR 115 - HB3 LEU 64 far 0 97 0 - 9.2-13.2 HE3 LYS 93 - HB2 LEU 87 far 0 100 0 - 9.3-16.2 HB2 HIS 14 - HB3 LEU 64 far 0 87 0 - 9.3-15.7 HE3 LYS 61 - HB3 LEU 64 far 0 98 0 - 9.4-14.1 HB2 PHE 106 - HB3 LEU 64 far 0 96 0 - 9.5-12.5 HB3 PHE 67 - HB3 LEU 64 far 0 96 0 - 9.5-11.4 Violated in 17 structures by 1.32 A. Peak 8889 from cnoeabs.peaks (2.97, 1.23, 42.32 ppm; 4.99 A): 3 out of 4 assignments used, quality = 0.97: HA VAL 82 + HB3 LEU 87 OK 96 96 100 100 2.7-5.3 2.4/8808=93, 8886/1.8=90...(39) HE2 LYS 85 + HB3 LEU 87 OK 24 81 30 100 2.8-7.4 ~8886=42, 8895/3.2=33...(46) HE3 LYS 85 + HB3 LEU 87 OK 20 68 30 100 3.7-8.2 ~8886=41, 8895/3.2=30...(46) HE2 LYS 93 - HB3 LEU 87 far 0 83 0 - 9.2-14.9 Violated in 3 structures by 0.01 A. Peak 8890 from cnoeabs.peaks (1.55, 0.71, 25.72 ppm; 3.15 A): 5 out of 12 assignments used, quality = 1.00: HD2 LYS 76 + QD1 LEU 87 OK 86 87 100 99 3.0-4.6 8662=35, 1.8/8665=29...(33) HD2 LYS 85 + QD1 LEU 87 OK 85 87 100 98 1.7-4.2 3.0/10040=26...(50) HG3 LYS 76 + QD1 LEU 87 OK 78 78 100 99 2.0-4.3 3.0/10772=25...(44) HD3 LYS 85 + QD1 LEU 87 OK 67 68 100 98 1.6-4.2 3.0/10040=26...(49) HG3 LYS 85 + QD1 LEU 87 OK 60 60 100 99 1.8-3.9 1.8/10040=35...(62) QB ALA 135 - QD1 LEU 87 far 0 68 0 - 6.3-8.7 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 7.0-12.5 HG2 ARG 145 - QD1 LEU 87 far 0 83 0 - 7.0-24.1 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 7.5-9.5 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 7.7-11.2 HG3 ARG 145 - QD1 LEU 87 far 0 87 0 - 8.2-23.6 HG2 LYS 93 - QD1 LEU 87 far 0 78 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 8891 from cnoeabs.peaks (1.86, 0.71, 25.72 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 85 + QD1 LEU 87 OK 100 100 100 100 1.4-3.4 2.9/10064=35...(43) HB3 LYS 76 + QD1 LEU 87 OK 99 99 100 99 1.9-4.6 1.8/10772=36...(40) HB3 LEU 126 - QD1 LEU 87 far 0 76 0 - 7.6-10.4 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 8.3-11.4 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 8.5-11.6 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 8.9-11.4 HB2 ARG 144 - QD1 LEU 87 far 0 99 0 - 9.5-25.3 Violated in 0 structures by 0.00 A. Peak 8892 from cnoeabs.peaks (2.13, 0.71, 25.72 ppm; 4.95 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 81 + QD1 LEU 87 OK 100 100 100 100 2.1-4.3 1.8/8893=56...(35) HB VAL 73 + QD1 LEU 87 OK 21 89 30 81 5.8-7.5 8802/8882=63...(7) HB2 GLU 75 - QD1 LEU 87 far 0 92 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 8893 from cnoeabs.peaks (2.29, 0.71, 25.72 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 81 + QD1 LEU 87 OK 100 100 100 100 2.2-4.6 1.8/8892=80...(27) HG2 GLU 90 + QD1 LEU 87 OK 77 90 85 100 4.3-6.3 8642=51, 8642/2.1=39...(34) HG3 GLU 75 - QD1 LEU 87 far 10 100 10 - 5.5-7.6 HG3 GLU 120 - QD1 LEU 87 far 0 68 0 - 8.6-11.9 HG2 GLU 120 - QD1 LEU 87 far 0 97 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 8894 from cnoeabs.peaks (2.75, 0.71, 25.72 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.5-4.7 3.0/8662=42, 8900/2.1=37...(42) HE3 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.5-4.0 3.0/8662=42, 8900/2.1=37...(42) HB3 ASN 84 - QD1 LEU 87 poor 15 73 20 - 5.5-7.7 HG3 MET 113 - QD1 LEU 87 far 0 99 0 - 9.4-13.3 HB3 TYR 70 - QD1 LEU 87 far 0 63 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 8895 from cnoeabs.peaks (2.96, 0.71, 25.72 ppm; 3.46 A): 3 out of 6 assignments used, quality = 1.00: HE2 LYS 85 + QD1 LEU 87 OK 91 92 100 99 2.6-3.9 3.5/10040=27...(49) HA VAL 82 + QD1 LEU 87 OK 87 87 100 100 1.3-3.7 2.4/8883=57, 3.2/8882=53...(44) HE3 LYS 85 + QD1 LEU 87 OK 82 83 100 99 1.6-4.8 3.5/10040=27...(50) HE3 LYS 93 - QD1 LEU 87 far 0 73 0 - 8.3-13.8 HA VAL 71 - QD1 LEU 87 far 0 99 0 - 9.2-10.4 HE2 LYS 93 - QD1 LEU 87 far 0 93 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 8897 from cnoeabs.peaks (1.85, 0.71, 22.21 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.98: HB3 LYS 76 + QD2 LEU 87 OK 86 97 90 99 2.6-6.7 8891/2.1=27...(36) HB3 LYS 85 + QD2 LEU 87 OK 84 93 90 100 1.6-5.8 2.9/8904=36...(45) HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 6.4-11.4 HG LEU 69 - QD2 LEU 87 far 0 96 0 - 6.6-11.9 HB3 LEU 126 - QD2 LEU 87 far 0 99 0 - 8.0-11.7 HB3 MET 68 - QD2 LEU 87 far 0 73 0 - 8.1-13.1 Violated in 7 structures by 0.08 A. Peak 8898 from cnoeabs.peaks (2.02, 0.71, 22.21 ppm; 3.70 A): 2 out of 3 assignments used, quality = 0.94: HB2 GLU 90 + QD2 LEU 87 OK 88 100 90 98 2.3-6.3 10076=38, 3.9/11404=36...(27) HB3 GLU 90 + QD2 LEU 87 OK 49 83 60 98 3.4-7.5 3.9/11404=36...(27) HB2 GLN 111 - QD2 LEU 87 far 0 63 0 - 9.8-14.7 Violated in 9 structures by 0.40 A. Peak 8899 from cnoeabs.peaks (2.28, 0.71, 22.21 ppm; 3.24 A): 3 out of 7 assignments used, quality = 0.92: HG3 GLU 90 + QD2 LEU 87 OK 70 81 90 96 2.3-6.2 9807=36, 3.0/8898=28...(31) HG2 GLU 90 + QD2 LEU 87 OK 57 100 60 95 2.1-6.4 1.8/9807=37, 3.0/8898=28...(29) HG3 GLU 81 + QD2 LEU 87 OK 36 98 40 92 3.3-6.2 ~8892=26, 8893/2.1=24...(24) HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 5.6-9.4 HG2 MET 113 - QD2 LEU 87 far 0 65 0 - 8.3-15.0 HG2 GLU 120 - QD2 LEU 87 far 0 81 0 - 9.6-14.1 HB3 MET 113 - QD2 LEU 87 far 0 99 0 - 9.9-14.2 Violated in 9 structures by 0.14 A. Peak 8900 from cnoeabs.peaks (2.77, 0.71, 22.21 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: HE3 LYS 76 + QD2 LEU 87 OK 99 99 100 100 1.6-4.3 3.0/8665=38, 8894/2.1=34...(39) HE2 LYS 76 + QD2 LEU 87 OK 97 97 100 100 1.5-3.7 3.0/8665=38, 8894/2.1=34...(39) HB3 ASN 84 - QD2 LEU 87 far 0 95 0 - 5.6-9.2 HG3 MET 113 - QD2 LEU 87 far 0 85 0 - 8.5-14.4 HB2 ASN 96 - QD2 LEU 87 far 0 57 0 - 8.6-15.7 Violated in 0 structures by 0.00 A. Peak 8901 from cnoeabs.peaks (2.97, 0.71, 22.21 ppm; 3.82 A): 3 out of 6 assignments used, quality = 0.98: HA VAL 82 + QD2 LEU 87 OK 96 96 100 100 1.2-4.8 2.4/10055=67...(45) HE2 LYS 85 + QD2 LEU 87 OK 40 81 50 100 3.5-6.3 8895/2.1=28, 5.8/8904=25...(53) HE3 LYS 85 + QD2 LEU 87 OK 27 68 40 100 3.5-6.5 8895/2.1=25, 5.8/8904=25...(53) HE2 LYS 93 - QD2 LEU 87 far 0 83 0 - 7.5-13.7 HA VAL 71 - QD2 LEU 87 far 0 100 0 - 8.3-12.2 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 9.1-13.3 Violated in 3 structures by 0.05 A. Peak 8903 from cnoeabs.peaks (4.15, 0.71, 25.72 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 76 + QD1 LEU 87 OK 100 100 100 100 3.4-5.1 8821/8882=63, 8652=62...(32) HA TRP 88 + QD1 LEU 87 OK 72 90 80 99 4.2-6.2 8826/8883=50...(25) HG1 THR 74 - QD1 LEU 87 far 0 90 0 - 7.8-9.1 HA LEU 126 - QD1 LEU 87 far 0 100 0 - 8.7-12.1 Violated in 2 structures by 0.05 A. Peak 8904 from cnoeabs.peaks (4.23, 0.71, 22.21 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.59: HA LYS 85 + QD2 LEU 87 OK 59 99 60 100 3.2-7.3 10064/2.1=65...(34) HB THR 92 - QD2 LEU 87 far 0 95 0 - 7.4-11.2 HA LYS 93 - QD2 LEU 87 far 0 95 0 - 8.3-12.1 Violated in 17 structures by 1.38 A. Peak 8906 from cnoeabs.peaks (8.57, 0.71, 22.21 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.80: H LYS 85 + QD2 LEU 87 OK 80 100 80 100 2.6-6.7 3.0/8904=58...(24) H LEU 72 - QD2 LEU 87 far 0 100 0 - 6.5-10.9 Violated in 15 structures by 0.76 A. Peak 8907 from cnoeabs.peaks (8.54, 0.71, 25.72 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.87: H LYS 85 + QD1 LEU 87 OK 87 87 100 100 3.0-5.3 3.0/10064=69...(23) H LEU 72 - QD1 LEU 87 far 0 71 0 - 8.1-9.7 Violated in 3 structures by 0.06 A. Peak 8911 from cnoeabs.peaks (9.55, 7.49, 128.32 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 88 + HD1 TRP 88 OK 93 93 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8926 from cnoeabs.peaks (1.12, 7.49, 128.32 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HD1 TRP 88 OK 100 100 100 100 1.6-3.6 9210=96, 8922/2.6=60...(14) Violated in 0 structures by 0.00 A. Peak 8927 from cnoeabs.peaks (1.12, 3.07, 29.09 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 105 + HB3 TRP 88 OK 100 100 100 100 1.6-3.8 9211/1.8=93, 9215/3.0=66...(13) HG LEU 64 - HB3 TRP 88 far 0 81 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 8928 from cnoeabs.peaks (1.12, 3.30, 29.09 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 105 + HB2 TRP 88 OK 100 100 100 100 1.7-3.2 9211=100, 8927/1.8=82...(12) HG LEU 64 - HB2 TRP 88 far 0 87 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 8929 from cnoeabs.peaks (0.91, 4.17, 60.43 ppm; 3.99 A): 2 out of 11 assignments used, quality = 0.98: QG2 ILE 91 + HA TRP 88 OK 92 92 100 100 3.4-4.2 8976=87, 2.1/2953=74...(32) HB2 LEU 108 + HA TRP 88 OK 70 89 85 93 3.8-7.0 3.2/9266=36...(22) QD1 ILE 101 - HA TRP 88 far 0 68 0 - 6.6-11.0 QG2 VAL 80 - HA GLU 120 far 0 72 0 - 6.8-9.6 QG1 VAL 53 - HA PHE 38 far 0 87 0 - 8.2-13.5 QD2 LEU 29 - HA PHE 38 far 0 89 0 - 8.4-13.2 QG2 ILE 91 - HA GLU 120 far 0 77 0 - 8.4-10.8 QG2 ILE 101 - HA TRP 88 far 0 60 0 - 8.5-12.0 QD2 LEU 29 - HA TRP 88 far 0 100 0 - 8.5-16.0 HB2 LEU 64 - HA TRP 88 far 0 99 0 - 9.3-12.5 QG2 ILE 136 - HA TRP 88 far 0 60 0 - 9.6-13.0 Violated in 2 structures by 0.01 A. Peak 8930 from cnoeabs.peaks (0.32, 4.17, 60.43 ppm; 4.56 A): 5 out of 6 assignments used, quality = 1.00: QD1 ILE 91 + HA TRP 88 OK 99 99 100 100 2.9-4.1 2.1/8989=80...(37) QD2 LEU 42 + HA PHE 38 OK 62 85 95 77 2.5-8.7 4767/4.7=27...(13) QD2 LEU 42 + HA GLU 120 OK 44 85 75 69 3.1-6.7 ~9439=29, 8154/4117=15...(13) HG2 LYS 123 + HA GLU 120 OK 28 61 65 71 4.7-7.7 3.0/4105=36, 3.0/4013=25...(10) HG2 LYS 123 + HA PHE 38 OK 21 62 80 42 2.7-11.6 3.0/4117=12, 3.0/4105=11...(9) QD1 ILE 91 - HA GLU 120 far 0 87 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (-1.13, 4.17, 60.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 82 + HA TRP 88 OK 99 99 100 100 1.7-3.0 8826=92, 8885/3.0=54...(32) QG1 VAL 82 - HA GLU 120 far 0 87 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 8932 from cnoeabs.peaks (0.76, 4.17, 60.43 ppm; 4.27 A): 3 out of 18 assignments used, quality = 1.00: QG2 VAL 73 + HA TRP 88 OK 99 100 100 99 2.6-5.2 11036/8931=58...(24) QD1 LEU 108 + HA TRP 88 OK 96 97 100 100 2.3-5.2 10168=51, 2.1/9266=49...(29) QD2 LEU 108 + HA TRP 88 OK 64 65 100 98 2.6-5.0 2.1/10168=42, 9266=32...(27) QD1 LEU 72 - HA TRP 88 far 15 100 15 - 5.6-8.0 QD2 LEU 72 - HA TRP 88 far 15 100 15 - 5.6-8.2 QD2 LEU 95 - HA TRP 88 poor 12 83 30 48 4.6-9.3 9012/7063=16...(14) QG2 THR 74 - HA GLU 120 poor 11 54 60 35 2.5-7.6 8516/8507=4, 9450/3.6=4...(14) QD1 LEU 79 - HA TRP 88 far 7 73 10 - 5.7-8.7 QD1 LEU 79 - HA GLU 120 far 0 59 0 - 5.8-8.3 QG2 VAL 73 - HA GLU 120 far 0 89 0 - 5.9-9.2 QD1 ILE 136 - HA GLU 120 far 0 89 0 - 8.1-11.1 QD1 LEU 72 - HA GLU 120 far 0 89 0 - 8.2-11.9 QG2 THR 74 - HA TRP 88 far 0 68 0 - 8.2-10.6 QD1 ILE 136 - HA TRP 88 far 0 100 0 - 8.4-11.9 QD2 LEU 95 - HA GLU 120 far 0 68 0 - 8.5-12.4 QD2 LEU 72 - HA GLU 120 far 0 88 0 - 8.6-12.6 QG2 THR 74 - HA PHE 38 far 0 55 0 - 9.1-15.1 QD2 LEU 95 - HA PHE 38 far 0 68 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8937 from cnoeabs.peaks (3.61, 6.83, 113.40 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 109 + HZ2 TRP 88 OK 100 100 100 100 1.3-3.0 9267=100, 9268/2.5=95...(27) Violated in 0 structures by 0.00 A. Peak 8938 from cnoeabs.peaks (9.55, 6.83, 113.40 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 88 + HZ2 TRP 88 OK 96 96 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8939 from cnoeabs.peaks (1.89, 6.83, 113.40 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.98: HG13 ILE 83 + HZ2 TRP 88 OK 82 82 100 100 1.8-2.6 2.1/10039=100...(32) HB3 LEU 69 + HZ2 TRP 88 OK 82 96 85 100 5.9-8.7 3.2/9927=96, ~9888=76...(8) HB ILE 136 + HZ2 TRP 88 OK 40 86 65 71 6.3-9.6 2519/10782=38...(7) HB3 GLN 111 - HZ2 TRP 88 poor 20 100 20 - 7.8-9.7 HB2 LYS 86 - HZ2 TRP 88 poor 17 78 30 71 6.4-9.2 ~8915=30, 8806/8828=24...(8) HB2 ARG 144 - HZ2 TRP 88 far 0 78 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 8940 from cnoeabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.87: HG LEU 69 + HZ2 TRP 88 OK 87 91 95 100 5.3-9.9 2.1/9927=100, ~9888=87...(12) HB VAL 80 - HZ2 TRP 88 far 3 65 5 - 8.3-9.4 HB3 LYS 85 - HZ2 TRP 88 far 0 88 0 - 8.4-9.9 HB3 LYS 76 - HZ2 TRP 88 far 0 94 0 - 8.6-11.1 HB3 LEU 126 - HZ2 TRP 88 far 0 100 0 - 9.2-13.8 HB2 ARG 144 - HZ2 TRP 88 far 0 65 0 - 9.4-21.4 Violated in 6 structures by 0.28 A. Peak 8941 from cnoeabs.peaks (1.55, 6.83, 113.40 ppm; 5.19 A): 3 out of 10 assignments used, quality = 1.00: HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 1.9-5.9 8920/2.8=80, 3.9/9267=71...(19) HG3 ARG 109 + HZ2 TRP 88 OK 70 70 100 100 2.5-5.3 3.9/9267=71...(19) HB3 LEU 79 + HZ2 TRP 88 OK 45 100 45 100 5.0-8.1 3.1/8720=87, 3.1/8718=78...(15) HG3 ARG 145 - HZ2 TRP 88 far 5 94 5 - 6.6-21.7 HG2 ARG 145 - HZ2 TRP 88 far 5 91 5 - 5.9-22.6 HD2 LYS 76 - HZ2 TRP 88 far 0 75 0 - 7.2-11.2 HG3 LYS 76 - HZ2 TRP 88 far 0 65 0 - 7.7-9.7 HD2 LYS 85 - HZ2 TRP 88 far 0 94 0 - 8.9-11.3 HB2 LEU 126 - HZ2 TRP 88 far 0 91 0 - 9.0-13.3 HD3 LYS 85 - HZ2 TRP 88 far 0 80 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 8942 from cnoeabs.peaks (1.31, 6.83, 113.40 ppm; 5.81 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.7-7.1 2.1/8718=94, 2.1/9977=93...(18) HG12 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 2.5-3.5 2.1/10039=100...(26) HG LEU 87 - HZ2 TRP 88 far 0 96 0 - 7.6-10.7 HG2 LYS 85 - HZ2 TRP 88 far 0 98 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 8943 from cnoeabs.peaks (0.77, 6.83, 113.40 ppm; 4.02 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 99 99 100 100 2.1-4.5 9977=92, 8721/2.5=78...(27) QG2 VAL 73 + HZ2 TRP 88 OK 81 84 100 96 2.8-5.0 8556/2.5=53...(21) QD1 ILE 136 + HZ2 TRP 88 OK 42 86 60 80 3.4-7.0 10466/10188=33...(15) QD1 LEU 108 - HZ2 TRP 88 poor 19 62 30 - 3.3-6.8 QD2 LEU 95 - HZ2 TRP 88 far 0 100 0 - 5.7-11.6 QG1 VAL 80 - HZ2 TRP 88 far 0 78 0 - 6.6-7.7 QG2 THR 74 - HZ2 TRP 88 far 0 98 0 - 7.4-10.2 QD2 LEU 72 - HZ2 TRP 88 far 0 94 0 - 7.8-10.8 QD2 LEU 126 - HZ2 TRP 88 far 0 90 0 - 8.7-12.8 QD1 LEU 72 - HZ2 TRP 88 far 0 88 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8944 from cnoeabs.peaks (0.78, 6.43, 122.14 ppm; 4.39 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HH2 TRP 88 OK 99 99 100 100 1.6-4.8 8721=98, 9977/2.5=87...(23) QG2 VAL 73 + HH2 TRP 88 OK 82 83 100 99 1.8-3.4 8556=75, 8555/2.4=61...(17) QD1 LEU 108 + HH2 TRP 88 OK 31 60 55 94 3.8-6.4 9960/2.4=39, 9959/4.3=32...(17) QD1 ILE 136 - HH2 TRP 88 poor 16 85 40 48 4.2-7.3 9668/10739=26...(4) QD2 LEU 95 - HH2 TRP 88 poor 7 100 25 26 4.4-10.6 2143/9888=10, 9935/2.4=9...(6) QG2 THR 74 - HH2 TRP 88 far 5 99 5 - 5.8-8.7 QD2 LEU 72 - HH2 TRP 88 far 0 93 0 - 6.1-9.3 QD2 LEU 126 - HH2 TRP 88 far 0 92 0 - 7.1-11.5 QG1 VAL 80 - HH2 TRP 88 far 0 80 0 - 7.3-8.5 QD1 LEU 72 - HH2 TRP 88 far 0 87 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 8945 from cnoeabs.peaks (0.75, 6.53, 121.14 ppm; 4.94 A): 5 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HZ3 TRP 88 OK 100 100 100 100 3.5-5.3 9916=97, 9914/2.5=92...(26) QG2 VAL 73 + HZ3 TRP 88 OK 99 99 100 100 1.6-2.1 8555=99, 8556/2.4=89...(19) QD2 LEU 108 + HZ3 TRP 88 OK 87 87 100 100 2.5-5.7 2.1/9916=86...(29) QD2 LEU 72 + HZ3 TRP 88 OK 59 95 75 83 4.4-7.6 8542/8995=54...(11) QD1 LEU 72 + HZ3 TRP 88 OK 21 98 25 84 5.9-7.6 8541/8995=57...(10) QD2 LEU 95 - HZ3 TRP 88 poor 17 60 75 39 3.1-8.9 8473/8458=15...(11) QD1 ILE 136 - HZ3 TRP 88 far 5 99 5 - 6.2-9.4 Violated in 0 structures by 0.00 A. Peak 8946 from cnoeabs.peaks (0.94, 6.53, 121.14 ppm; 5.17 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 108 + HZ3 TRP 88 OK 95 95 100 100 2.1-6.0 3.2/9916=78, 10547=73...(23) QG2 ILE 91 + HZ3 TRP 88 OK 92 92 100 100 1.8-3.2 8999=87, 8998/2.5=85...(27) QD1 LEU 29 - HZ3 TRP 88 far 8 83 10 - 6.2-12.5 QD2 LEU 29 - HZ3 TRP 88 far 0 65 0 - 7.4-13.8 HB2 LEU 64 - HZ3 TRP 88 far 0 76 0 - 8.2-10.4 QG2 VAL 63 - HZ3 TRP 88 far 0 92 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 8947 from cnoeabs.peaks (1.16, 4.29, 59.11 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.98: QG2 THR 92 + HA ARG 89 OK 98 98 100 100 1.8-4.3 2.1/2999=66...(18) QD1 LEU 69 - HA ARG 89 far 0 100 0 - 5.9-10.2 HB3 LEU 108 - HA ARG 89 far 0 76 0 - 6.0-8.7 HB2 LEU 72 - HA ARG 89 far 0 100 0 - 7.9-10.9 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 8.9-11.5 HG LEU 64 - HA ARG 89 far 0 71 0 - 9.4-13.0 Violated in 5 structures by 0.06 A. Peak 8948 from cnoeabs.peaks (0.87, 4.29, 59.11 ppm; 5.48 A): 3 out of 5 assignments used, quality = 0.97: QD1 LEU 97 + HA ARG 89 OK 92 99 95 99 3.5-7.1 9130/8947=67...(10) QD2 LEU 97 + HA ARG 89 OK 48 68 100 70 4.2-6.8 9027/8947=37...(8) QD1 ILE 101 + HA ARG 89 OK 27 95 40 73 3.4-9.8 9155/8949=57...(7) QD1 LEU 64 - HA ARG 89 poor 17 95 35 52 5.9-10.7 9019/2999=23...(4) QG2 ILE 101 - HA ARG 89 poor 6 97 25 25 6.3-9.9 9195/8949=12...(5) Violated in 0 structures by 0.00 A. Peak 8949 from cnoeabs.peaks (1.26, 4.29, 59.11 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.94: QB ALA 104 + HA ARG 89 OK 82 87 100 95 2.9-5.2 9197/8947=67...(9) QG2 THR 99 + HA ARG 89 OK 68 100 75 90 3.7-9.2 9154/2852=39...(12) HB3 LEU 97 - HA ARG 89 poor 20 99 20 - 3.3-9.6 HB3 LEU 87 - HA ARG 89 far 0 57 0 - 6.5-7.6 QG2 THR 102 - HA ARG 89 far 0 100 0 - 8.1-11.2 Violated in 1 structures by 0.01 A. Peak 8952 from cnoeabs.peaks (5.01, 4.29, 59.11 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.98: HG1 THR 92 + HA ARG 89 OK 98 100 100 98 2.3-4.4 3.0/8947=73, 2.8/2999=69...(8) Violated in 1 structures by 0.01 A. Peak 8957 from cnoeabs.peaks (0.78, 4.08, 58.53 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.23: QD2 LEU 72 + HA GLU 90 OK 23 92 40 62 4.0-8.6 8959/3.6=22...(7) QD1 LEU 72 - HA GLU 90 poor 10 85 25 46 3.8-7.1 8541/10075=19...(7) QD2 LEU 95 - HA GLU 90 far 0 100 0 - 6.0-9.6 QG2 VAL 73 - HA GLU 90 far 0 81 0 - 7.0-9.1 QG2 THR 74 - HA GLU 90 far 0 99 0 - 9.9-12.7 QD1 LEU 79 - HA GLU 90 far 0 100 0 - 9.9-13.5 Violated in 19 structures by 1.69 A. Peak 8962 from cnoeabs.peaks (0.77, 3.70, 62.58 ppm; 3.20 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 72 + HA ILE 91 OK 96 98 100 98 1.5-4.2 8541/2987=42...(38) QD2 LEU 72 + HA ILE 91 OK 94 100 95 99 1.6-5.1 8542/2987=45, 2198=29...(43) QG2 VAL 73 + HA ILE 91 OK 77 97 85 94 3.8-5.4 8593/2987=51...(23) QD2 LEU 95 + HA ILE 91 OK 42 97 60 72 2.0-7.0 9075=13, 9012/3.6=11...(21) QD1 LEU 108 - HA ILE 91 far 4 83 5 - 4.3-7.7 QG2 THR 74 - HA ILE 91 far 0 89 0 - 6.6-9.7 QD1 LEU 79 - HA ILE 91 far 0 92 0 - 6.8-10.4 QD2 LEU 126 - HA ILE 91 far 0 73 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 8963 from cnoeabs.peaks (1.78, 3.70, 62.58 ppm; 4.52 A): 3 out of 5 assignments used, quality = 1.00: HG LEU 72 + HA ILE 91 OK 100 100 100 100 2.2-4.0 8972/2963=40...(38) HB3 LEU 72 + HA ILE 91 OK 71 71 100 100 1.4-4.1 ~8536=41, 3.0/11545=39...(40) HG LEU 95 + HA ILE 91 OK 42 71 75 78 3.6-6.9 2.1/9075=23...(17) HB3 LYS 24 - HA ILE 91 far 5 93 5 - 5.7-18.2 HB3 MET 59 - HA ILE 91 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8964 from cnoeabs.peaks (4.00, 3.70, 62.58 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.86: HA LEU 69 + HA ILE 91 OK 86 99 95 91 3.6-5.9 8975/2963=57...(18) HA GLU 75 - HA ILE 91 far 0 65 0 - 8.3-10.0 Violated in 16 structures by 0.57 A. Peak 8967 from cnoeabs.peaks (0.75, 2.39, 35.83 ppm; 4.03 A): 6 out of 7 assignments used, quality = 1.00: QG2 VAL 73 + HB ILE 91 OK 100 100 100 100 2.9-4.5 8593/3.2=73...(33) QD1 LEU 108 + HB ILE 91 OK 99 100 100 100 2.3-5.5 10553/7069=44...(42) QD2 LEU 108 + HB ILE 91 OK 80 81 100 99 1.7-5.3 3.2/2957=29, 9265=29...(37) QD2 LEU 72 + HB ILE 91 OK 68 97 70 100 3.5-6.3 8542/3.2=62, ~8541=35...(57) QD2 LEU 95 + HB ILE 91 OK 38 68 70 79 2.4-7.2 2.1/11493=16...(23) QD1 LEU 72 + HB ILE 91 OK 30 99 30 100 4.0-6.2 8541/3.2=63, 3511/2.1=39...(52) QD1 ILE 136 - HB ILE 91 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 8968 from cnoeabs.peaks (1.14, 2.39, 35.83 ppm; 4.38 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 92 + HB ILE 91 OK 95 96 100 100 3.0-3.6 7076/7069=76...(20) HB2 LEU 72 + HB ILE 91 OK 73 73 100 100 3.6-5.8 8536/2.1=42, ~8534=41...(58) QD1 LEU 69 + HB ILE 91 OK 64 73 95 92 2.4-6.0 9895/3.2=41, 9894/2.1=34...(18) QB ALA 105 - HB ILE 91 poor 16 73 30 71 5.4-6.7 9215/2953=32...(8) HG2 LYS 76 - HB ILE 91 far 4 78 5 - 5.5-7.2 HD2 LYS 123 - HG3 GLU 37 far 4 73 5 - 4.9-19.9 HG LEU 64 - HB ILE 91 far 0 100 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 8969 from cnoeabs.peaks (1.15, 3.70, 62.58 ppm; 4.26 A): 4 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HA ILE 91 OK 99 99 100 100 4.7-5.2 7076/3.6=73...(21) HB2 LEU 72 + HA ILE 91 OK 87 87 100 100 1.7-4.4 8537/2951=45...(40) QD1 LEU 69 + HA ILE 91 OK 55 87 65 97 4.2-7.1 9895/2987=53...(20) HG2 LYS 76 + HA ILE 91 OK 49 90 60 90 4.5-6.3 8979/2987=81...(10) QB ALA 105 - HA ILE 91 far 0 57 0 - 7.3-8.8 HG LEU 64 - HA ILE 91 far 0 97 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (0.76, 0.93, 18.02 ppm; 2.51 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QG2 ILE 91 OK 98 100 100 98 1.5-2.5 8593/2989=35...(35) QD2 LEU 72 + QG2 ILE 91 OK 95 99 100 96 1.6-3.9 8542/2989=28...(48) QD1 LEU 72 + QG2 ILE 91 OK 91 100 95 96 2.6-4.1 3511=33, 8541/2989=27...(45) QD2 LEU 95 + QG2 ILE 91 OK 25 78 70 47 1.4-5.2 2.1/8972=7, 4.9/9057=7...(19) QD1 LEU 108 + QG2 ILE 91 OK 21 98 25 85 3.5-6.0 9914/8998=17...(26) QD2 LEU 108 - QG2 ILE 91 poor 16 71 30 77 1.6-5.6 2.1/3495=13, 3503=11...(25) QD1 LEU 79 - QG2 ILE 91 far 7 68 10 - 4.0-6.9 QG2 THR 74 - QG2 ILE 91 far 0 63 0 - 4.8-7.1 QD1 ILE 136 - QG2 ILE 91 far 0 100 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 8971 from cnoeabs.peaks (1.16, 0.93, 18.02 ppm; 2.69 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 72 + QG2 ILE 91 OK 98 100 100 98 1.4-2.9 8537/3.3=22, 3.0/8539=18...(54) QD1 LEU 69 + QG2 ILE 91 OK 90 100 95 94 1.7-4.5 9894=52, 9895/2989=26...(25) QG2 THR 92 + QG2 ILE 91 OK 46 97 55 86 3.3-4.8 7076/7070=29...(18) HG2 LYS 76 + QG2 ILE 91 OK 27 100 30 89 3.4-5.4 8979/2989=33, 10906=14...(28) HB3 LEU 108 - QG2 ILE 91 poor 16 78 20 - 3.6-8.0 QD1 LEU 26 - QG2 ILE 91 far 5 92 5 - 4.2-9.5 HG LEU 64 - QG2 ILE 91 far 0 68 0 - 4.7-8.9 Violated in 0 structures by 0.00 A. Peak 8972 from cnoeabs.peaks (1.78, 0.93, 18.02 ppm; 3.41 A): 3 out of 13 assignments used, quality = 1.00: HG LEU 72 + QG2 ILE 91 OK 100 100 100 100 2.4-4.0 2.1/3511=34, 3.7/8539=29...(54) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 1.5-3.2 1.8/8971=34, 3.0/8539=32...(57) HG LEU 95 + QG2 ILE 91 OK 39 76 85 60 2.1-5.6 7118/9057=14...(18) HB3 LYS 24 - QG2 ILE 91 far 0 90 0 - 5.1-14.0 HG2 PRO 57 - QG2 ILE 91 far 0 100 0 - 7.1-10.9 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 7.3-10.0 HB2 ARG 124 - QG2 ILE 91 far 0 83 0 - 7.6-9.8 HB ILE 83 - QG2 ILE 91 far 0 60 0 - 8.1-9.6 HD2 LYS 34 - QG2 ILE 91 far 0 97 0 - 8.1-17.5 HB3 ARG 35 - QG2 ILE 91 far 0 93 0 - 8.2-14.8 HD3 LYS 34 - QG2 ILE 91 far 0 97 0 - 8.7-17.5 HD3 LYS 86 - QG2 ILE 91 far 0 85 0 - 9.6-10.9 HG LEU 39 - QG2 ILE 91 far 0 98 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 8975 from cnoeabs.peaks (4.00, 0.93, 18.02 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 69 + QG2 ILE 91 OK 99 100 100 99 1.4-3.1 11533=62, 8964/2963=60...(23) HA GLU 75 - QG2 ILE 91 far 0 87 0 - 7.1-8.3 HB THR 107 - QG2 ILE 91 far 0 81 0 - 7.5-11.4 HA MET 113 - QG2 ILE 91 far 0 100 0 - 7.6-10.1 HA GLU 81 - QG2 ILE 91 far 0 68 0 - 8.4-10.4 HB3 SER 127 - QG2 ILE 91 far 0 99 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 8976 from cnoeabs.peaks (4.18, 0.93, 18.02 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.99: HA TRP 88 + QG2 ILE 91 OK 99 99 100 100 3.4-4.2 2953/2.1=66...(32) HG1 THR 74 - QG2 ILE 91 far 0 99 0 - 5.4-7.5 HA LYS 76 - QG2 ILE 91 far 0 71 0 - 6.0-7.9 HA LEU 64 - QG2 ILE 91 far 0 99 0 - 6.4-8.9 HA PHE 67 - QG2 ILE 91 far 0 89 0 - 6.6-8.5 HA GLU 120 - QG2 ILE 91 far 0 93 0 - 8.4-10.8 HA LEU 126 - QG2 ILE 91 far 0 63 0 - 8.8-12.6 HA3 GLY 125 - QG2 ILE 91 far 0 76 0 - 9.8-13.6 HA CYS 121 - QG2 ILE 91 far 0 98 0 - 9.9-12.9 Violated in 14 structures by 0.15 A. Peak 8977 from cnoeabs.peaks (0.76, 0.32, 10.52 ppm; 2.58 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + QD1 ILE 91 OK 99 100 100 99 1.9-3.3 8593=64, 2.1/8978=30...(37) QD1 LEU 72 + QD1 ILE 91 OK 87 100 90 96 1.8-4.3 8541=37, 2.1/8542=35...(35) QD2 LEU 72 + QD1 ILE 91 OK 82 100 85 97 2.6-5.0 8542=40, 2.1/8541=33...(38) QD2 LEU 95 - QD1 ILE 91 far 9 89 10 - 3.5-7.6 QD1 LEU 108 - QD1 ILE 91 far 0 93 0 - 4.3-6.6 QD1 LEU 79 - QD1 ILE 91 far 0 81 0 - 4.8-7.5 QG2 THR 74 - QD1 ILE 91 far 0 76 0 - 4.8-6.9 QD1 ILE 136 - QD1 ILE 91 far 0 100 0 - 8.2-10.7 Violated in 5 structures by 0.05 A. Peak 8978 from cnoeabs.peaks (0.09, 0.32, 10.52 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 73 + QD1 ILE 91 OK 93 93 100 100 3.0-4.5 2.1/8593=87, 8586=82...(41) Violated in 8 structures by 0.10 A. Peak 8979 from cnoeabs.peaks (1.15, 0.32, 10.52 ppm; 3.05 A): 2 out of 6 assignments used, quality = 0.99: HG2 LYS 76 + QD1 ILE 91 OK 89 90 100 99 1.5-3.0 3.0/8666=39, 8658=38...(29) HB2 LEU 72 + QD1 ILE 91 OK 86 87 100 100 1.7-4.5 3.2/8542=39, 3.1/8541=38...(44) QD1 LEU 69 - QD1 ILE 91 poor 17 87 20 - 4.0-6.8 QG2 THR 92 - QD1 ILE 91 far 0 99 0 - 4.7-5.5 QB ALA 105 - QD1 ILE 91 far 0 57 0 - 5.6-7.1 HG LEU 64 - QD1 ILE 91 far 0 97 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 8980 from cnoeabs.peaks (1.53, 0.32, 10.52 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 76 + QD1 ILE 91 OK 100 100 100 100 1.8-3.8 8663=67, 1.8/8666=64...(25) HG3 LYS 76 + QD1 ILE 91 OK 100 100 100 100 1.3-2.7 1.8/8979=78, 8661=51...(22) HG3 LYS 85 - QD1 ILE 91 far 0 97 0 - 4.9-8.2 HG2 LYS 93 - QD1 ILE 91 far 0 100 0 - 5.8-9.6 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 6.1-9.1 HB2 LEU 29 - QD1 ILE 91 far 0 99 0 - 8.0-14.0 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 8981 from cnoeabs.peaks (1.80, 0.32, 10.52 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 72 + QD1 ILE 91 OK 97 97 100 100 1.7-4.3 3.2/8542=48, 3.1/8541=48...(39) HG LEU 72 + QD1 ILE 91 OK 88 93 95 100 2.4-5.0 2.1/8542=63, 2.1/8541=61...(35) HB3 MET 68 - QD1 ILE 91 far 4 71 5 - 4.9-8.7 HB3 LYS 24 - QD1 ILE 91 far 0 100 0 - 7.2-16.7 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 7.8-9.8 HB2 ARG 124 - QD1 ILE 91 far 0 100 0 - 8.5-11.0 HB VAL 80 - QD1 ILE 91 far 0 85 0 - 9.2-10.4 HD2 LYS 34 - QD1 ILE 91 far 0 99 0 - 9.8-20.0 HB3 MET 59 - QD1 ILE 91 far 0 81 0 - 9.9-12.0 Violated in 3 structures by 0.05 A. Peak 8982 from cnoeabs.peaks (2.01, 0.32, 10.52 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 90 + QD1 ILE 91 OK 96 97 100 99 3.3-5.7 2930/7059=57...(13) HB2 GLU 90 + QD1 ILE 91 OK 94 96 100 99 1.9-5.0 4.7/7059=55, 10077=53...(13) QE MET 113 - QD1 ILE 91 far 0 76 0 - 6.5-11.2 QE MET 59 - QD1 ILE 91 far 0 68 0 - 6.8-10.2 HB2 GLN 111 - QD1 ILE 91 far 0 87 0 - 9.2-12.8 Violated in 1 structures by 0.01 A. Peak 8983 from cnoeabs.peaks (2.75, 0.32, 10.52 ppm; 3.82 A): 2 out of 7 assignments used, quality = 1.00: HE2 LYS 76 + QD1 ILE 91 OK 99 99 100 100 2.1-3.6 3.0/8666=61, 3.0/8663=57...(30) HE3 LYS 76 + QD1 ILE 91 OK 96 96 100 100 1.6-4.2 3.0/8666=61, 3.0/8663=57...(31) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.4-9.2 HB2 ASN 96 - QD1 ILE 91 far 0 96 0 - 7.8-11.8 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 8.3-11.6 HG3 MET 113 - QD1 ILE 91 far 0 100 0 - 8.5-12.4 HG3 GLN 111 - QD1 ILE 91 far 0 57 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (3.20, 0.32, 10.52 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + QD1 ILE 91 OK 99 99 100 100 1.6-2.8 8582=91, 3.2/8593=52...(43) HD3 ARG 124 - QD1 ILE 91 far 0 81 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (2.05, 1.05, 27.10 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: HB2 GLU 90 + HG13 ILE 91 OK 76 76 100 100 4.0-6.4 4.7/7058=96...(12) HB2 LEU 26 - HG13 ILE 91 far 0 76 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 8989 from cnoeabs.peaks (4.17, 1.05, 27.10 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 88 + HG13 ILE 91 OK 100 100 100 100 1.7-3.5 8929=94, 10067/1.8=76...(27) HG1 THR 74 - HG13 ILE 91 far 0 100 0 - 5.8-10.3 HA LYS 76 - HG13 ILE 91 far 0 81 0 - 7.0-8.0 HA PHE 67 - HG13 ILE 91 far 0 81 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (3.84, 0.32, 10.52 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 72 + QD1 ILE 91 OK 99 99 100 100 3.1-4.5 8538=71, 2.9/9002=59...(27) HA MET 68 - QD1 ILE 91 far 0 100 0 - 5.9-7.8 HA LEU 66 - QD1 ILE 91 far 0 89 0 - 7.8-9.8 HA ALA 104 - QD1 ILE 91 far 0 100 0 - 8.9-10.6 HB2 SER 127 - QD1 ILE 91 far 0 100 0 - 9.1-11.8 Violated in 3 structures by 0.04 A. Peak 8991 from cnoeabs.peaks (4.16, 0.32, 10.52 ppm; 3.80 A): 2 out of 7 assignments used, quality = 1.00: HA LYS 76 + QD1 ILE 91 OK 99 100 100 100 4.3-5.0 2245/8666=53...(17) HA TRP 88 + QD1 ILE 91 OK 95 95 100 100 2.9-4.1 8976/2989=55...(35) HG1 THR 74 - QD1 ILE 91 far 0 95 0 - 5.5-6.8 HA LEU 126 - QD1 ILE 91 far 0 99 0 - 8.6-11.6 HA GLU 120 - QD1 ILE 91 far 0 99 0 - 8.8-12.4 HA LEU 64 - QD1 ILE 91 far 0 93 0 - 9.4-11.1 HA3 GLY 125 - QD1 ILE 91 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (7.20, 0.32, 10.52 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + QD1 ILE 91 OK 100 100 100 100 3.1-4.6 8998/2989=74...(22) Violated in 4 structures by 0.03 A. Peak 8994 from cnoeabs.peaks (6.79, 0.32, 10.52 ppm; 4.28 A): 2 out of 4 assignments used, quality = 1.00: H LYS 76 + QD1 ILE 91 OK 100 100 100 100 3.3-4.0 3.0/8991=69, 8650=65...(24) QE TYR 112 + QD1 ILE 91 OK 30 97 40 77 4.4-6.7 8554/8593=28...(9) HD21 ASN 96 - QD1 ILE 91 far 0 97 0 - 6.4-13.6 QD PHE 67 - QD1 ILE 91 far 0 63 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 8995 from cnoeabs.peaks (6.54, 0.32, 10.52 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.92: HZ3 TRP 88 + QD1 ILE 91 OK 92 92 100 100 2.8-5.1 8999/2989=76...(26) Violated in 6 structures by 0.13 A. Peak 8996 from cnoeabs.peaks (8.01, 0.32, 10.52 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.98: H VAL 73 + QD1 ILE 91 OK 98 98 100 100 1.9-3.9 8577=97, 3.0/8985=66...(27) Violated in 1 structures by 0.01 A. Peak 8997 from cnoeabs.peaks (7.20, 1.05, 27.10 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + HG13 ILE 91 OK 100 100 100 100 1.7-4.5 8993/2.1=80...(20) Violated in 0 structures by 0.00 A. Peak 8998 from cnoeabs.peaks (7.21, 0.93, 18.02 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: HE3 TRP 88 + QG2 ILE 91 OK 99 99 100 100 2.1-3.3 2.5/8999=60...(24) QD TYR 27 - QG2 ILE 91 far 0 99 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 8999 from cnoeabs.peaks (6.53, 0.93, 18.02 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 88 + QG2 ILE 91 OK 100 100 100 100 1.8-3.2 2.5/8998=66...(23) HE22 GLN 22 - QG2 ILE 91 far 0 83 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 9001 from cnoeabs.peaks (7.80, 3.70, 62.58 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.96: H GLY 94 + HA ILE 91 OK 96 98 100 98 3.4-4.5 7096/7082=54...(17) H LEU 26 - HA ILE 91 far 0 73 0 - 8.9-15.0 Violated in 6 structures by 0.05 A. Peak 9002 from cnoeabs.peaks (8.58, 0.32, 10.52 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 3.9-5.5 3.0/8996=69, 2.9/8990=65...(32) H LYS 85 - QD1 ILE 91 far 0 83 0 - 6.1-8.2 Violated in 14 structures by 0.32 A. Peak 9003 from cnoeabs.peaks (7.55, 3.65, 66.86 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.99: H LEU 95 + HA THR 92 OK 96 96 100 100 2.7-3.8 7120/9067=68...(27) H ILE 91 + HA THR 92 OK 82 83 100 99 5.1-5.4 7060/2.9=65, 7061/3.6=33...(19) H TRP 88 - HA THR 92 far 0 95 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (7.53, 1.15, 22.16 ppm; 3.83 A): 3 out of 7 assignments used, quality = 1.00: H ILE 91 + QG2 THR 92 OK 100 100 100 100 3.7-4.9 7060/7076=69...(25) H LEU 95 + QG2 THR 92 OK 87 97 90 99 4.7-5.4 9098/11420=48...(26) H TRP 88 + QG2 THR 92 OK 41 98 45 92 4.5-7.3 4.0/9032=38...(20) H LYS 86 - QG2 THR 92 far 0 65 0 - 7.5-10.5 HE22 GLN 25 - QG2 THR 92 far 0 63 0 - 8.0-14.9 HD21 ASN 54 - QG2 THR 18 far 0 21 0 - 8.3-24.2 H LEU 95 - QG2 THR 18 far 0 37 0 - 8.6-21.8 Violated in 7 structures by 0.10 A. Peak 9008 from cnoeabs.peaks (5.01, 4.24, 67.71 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 92 + HB THR 92 OK 99 99 100 100 2.1-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (5.03, 1.15, 22.16 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.97: HG1 THR 92 + QG2 THR 92 OK 97 97 100 100 1.9-3.0 3.0=100 HG1 THR 92 - QG2 THR 18 far 0 36 0 - 7.8-21.4 Violated in 0 structures by 0.00 A. Peak 9011 from cnoeabs.peaks (3.10, 1.15, 22.16 ppm; 4.38 A): 3 out of 11 assignments used, quality = 0.98: HA ALA 105 + QG2 THR 92 OK 93 95 100 98 2.7-4.7 9198/9197=69...(19) HB3 TRP 88 + QG2 THR 92 OK 59 60 100 98 2.1-5.9 1.8/9032=76...(16) HB3 ASN 96 + QG2 THR 92 OK 25 92 30 89 3.2-8.3 7152/11420=55...(13) HB3 HIS 10 - QG2 THR 18 far 2 40 5 - 5.7-18.9 HB3 ASN 96 - QG2 THR 18 far 2 33 5 - 4.0-19.5 HD3 ARG 145 - QG2 THR 92 far 0 81 0 - 6.1-23.3 HD2 ARG 145 - QG2 THR 92 far 0 83 0 - 7.2-22.3 HB3 PHE 106 - QG2 THR 92 far 0 65 0 - 7.6-9.0 HD2 ARG 109 - QG2 THR 92 far 0 89 0 - 8.3-10.3 HA LEU 79 - QG2 THR 92 far 0 63 0 - 8.8-10.8 HB3 HIS 10 - QG2 THR 92 far 0 100 0 - 8.8-22.9 Violated in 1 structures by 0.01 A. Peak 9016 from cnoeabs.peaks (1.68, 3.65, 66.86 ppm; 3.78 A): 3 out of 10 assignments used, quality = 0.99: HB2 LEU 95 + HA THR 92 OK 89 95 95 99 2.8-5.5 3.1/9067=60, 3.0/9061=34...(39) HG LEU 97 + HA THR 92 OK 80 100 80 100 3.3-6.8 2.1/9116=75...(48) HB3 LEU 95 + HA THR 92 OK 72 73 100 99 2.1-5.2 3.1/9067=60, 3.0/9061=34...(34) HD2 LYS 93 - HA THR 92 far 5 100 5 - 4.3-8.5 HB2 MET 68 - HA THR 92 far 4 89 5 - 4.3-9.3 HD3 LYS 93 - HA THR 92 far 3 63 5 - 5.1-8.3 HG LEU 26 - HA THR 92 far 0 97 0 - 7.4-13.8 HB2 PRO 57 - HA THR 92 far 0 60 0 - 7.7-12.7 HG2 ARG 89 - HA THR 92 far 0 95 0 - 7.9-9.4 HB VAL 71 - HA THR 92 far 0 95 0 - 8.3-10.4 Violated in 1 structures by 0.01 A. Peak 9017 from cnoeabs.peaks (0.86, 3.65, 66.86 ppm; 3.50 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 97 + HA THR 92 OK 81 96 85 100 3.0-5.8 2.1/9116=67...(46) QD1 LEU 64 + HA THR 92 OK 81 100 95 85 2.6-6.4 9124=20, 3228/9116=18...(25) QD1 LEU 97 + HA THR 92 OK 78 78 100 100 1.3-4.6 9116=68, 9130/3006=32...(49) QD1 ILE 101 - HA THR 92 far 10 65 15 - 4.2-8.3 QG2 ILE 101 - HA THR 92 far 0 73 0 - 5.9-9.4 QG2 ILE 56 - HA THR 92 far 0 99 0 - 7.5-9.8 Violated in 2 structures by 0.02 A. Peak 9018 from cnoeabs.peaks (0.74, 3.65, 66.86 ppm; 3.76 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HA THR 92 OK 99 100 100 99 1.7-4.8 10167=52, 9259/3.0=50...(26) QD2 LEU 108 + HA THR 92 OK 51 93 55 99 1.6-6.2 2.1/10167=41...(24) QD2 LEU 72 + HA THR 92 OK 42 89 65 72 3.5-7.4 9035/3.6=13...(21) QD1 LEU 72 - HA THR 92 far 9 95 10 - 3.8-7.6 QG2 VAL 73 - HA THR 92 far 0 97 0 - 5.4-7.0 Violated in 2 structures by 0.01 A. Peak 9019 from cnoeabs.peaks (0.88, 4.24, 67.71 ppm; 3.87 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 97 + HB THR 92 OK 100 100 100 100 1.4-3.6 9116/3.0=64, 9130/2.1=63...(56) QD1 LEU 64 + HB THR 92 OK 64 90 85 83 2.9-7.4 1852/2.1=21, 8376/3.0=19...(27) QD2 LEU 97 + HB THR 92 OK 60 60 100 100 1.0-4.1 3.1/9106=39, 2.1/9113=38...(44) QD1 ILE 101 + HB THR 92 OK 25 97 30 84 2.3-7.5 10130/9109=27...(20) QG2 ILE 101 - HB THR 92 poor 20 99 30 66 4.4-7.8 10181/9204=20...(17) QG2 ILE 56 - HB THR 92 far 0 97 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 9020 from cnoeabs.peaks (0.74, 4.24, 67.71 ppm; 4.70 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 92 OK 100 100 100 100 2.4-5.1 9259=98, 10553/7075=58...(24) QD2 LEU 108 + HB THR 92 OK 79 93 85 100 2.2-6.5 2.1/9259=85...(20) QD2 LEU 72 + HB THR 92 OK 27 89 45 68 5.5-9.0 9018/3.0=17, 9035/4.7=15...(15) QD1 LEU 72 - HB THR 92 far 5 95 5 - 5.4-9.1 QG2 VAL 73 - HB THR 92 far 0 97 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 9021 from cnoeabs.peaks (1.62, 4.24, 67.71 ppm; 4.23 A): 3 out of 7 assignments used, quality = 0.97: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 2.6-5.1 1.8/9106=59, 9109=55...(43) HG LEU 108 + HB THR 92 OK 72 90 80 100 4.3-6.2 2.1/9259=73, 9026/2.1=45...(23) HB3 LEU 64 + HB THR 92 OK 27 99 30 91 3.6-7.6 1828/2.1=19, 3.2/9019=18...(23) HD3 LYS 93 - HB THR 92 poor 20 65 30 - 4.4-8.6 HD2 LYS 24 - HB THR 92 far 5 100 5 - 4.6-19.9 HB2 PRO 57 - HB THR 92 far 0 68 0 - 8.0-13.3 HB2 LEU 87 - HB THR 92 far 0 99 0 - 9.6-12.3 Violated in 7 structures by 0.08 A. Peak 9022 from cnoeabs.peaks (1.72, 4.24, 67.71 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.69: HB3 LEU 95 + HB THR 92 OK 55 85 65 100 3.5-7.4 9016/3.0=40...(38) HG3 ARG 89 + HB THR 92 OK 31 100 35 90 5.5-8.6 2853/2999=65...(5) HB3 ARG 109 - HB THR 92 far 0 100 0 - 8.9-12.8 HB ILE 58 - HB THR 92 far 0 81 0 - 9.6-13.4 Violated in 18 structures by 0.81 A. Peak 9023 from cnoeabs.peaks (1.88, 4.24, 67.71 ppm; 4.78 A): 1 out of 8 assignments used, quality = 0.91: HB3 LYS 93 + HB THR 92 OK 91 92 100 99 4.8-6.0 7089/4.7=63...(16) HB ILE 101 - HB THR 92 poor 19 71 50 54 4.5-10.2 9199/9204=14...(11) HB2 LYS 24 - HB THR 92 far 7 73 10 - 5.4-18.0 HB3 LEU 69 - HB THR 92 far 6 60 10 - 5.7-10.2 HB3 ARG 89 - HB THR 92 far 0 73 0 - 6.3-8.0 HG LEU 69 - HB THR 92 far 0 90 0 - 7.1-10.7 HB3 GLN 111 - HB THR 92 far 0 78 0 - 8.0-12.1 HB3 GLU 28 - HB THR 92 far 0 85 0 - 8.1-17.3 Violated in 19 structures by 0.76 A. Peak 9024 from cnoeabs.peaks (2.38, 1.15, 22.16 ppm; 4.39 A): 3 out of 11 assignments used, quality = 1.00: HB ILE 91 + QG2 THR 92 OK 98 98 100 100 3.0-3.6 7069/7076=78...(20) HG2 MET 59 + QG2 THR 92 OK 70 100 75 94 2.4-6.5 3.4/10083=70...(18) HG3 MET 59 + QG2 THR 92 OK 46 98 50 93 2.5-7.8 3.4/10083=70...(18) HG2 GLN 25 - QG2 THR 18 poor 9 38 25 - 3.3-15.9 HG3 GLN 25 - QG2 THR 18 poor 6 25 25 - 3.5-16.1 HG3 MET 11 - QG2 THR 18 far 2 40 5 - 4.7-17.6 HG2 GLN 25 - QG2 THR 92 far 0 98 0 - 6.6-13.8 HG3 MET 11 - QG2 THR 92 far 0 100 0 - 7.4-18.2 HG3 GLN 25 - QG2 THR 92 far 0 76 0 - 7.6-14.5 HG3 MET 59 - QG2 THR 18 far 0 38 0 - 9.2-18.4 HG2 MET 59 - QG2 THR 18 far 0 39 0 - 9.4-19.3 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (1.91, 1.15, 22.16 ppm; 3.78 A): 5 out of 23 assignments used, quality = 0.94: HB3 ARG 89 + QG2 THR 92 OK 62 99 65 97 4.0-6.4 3.0/8947=60...(13) HB2 MET 59 + QG2 THR 92 OK 43 97 50 89 3.5-8.5 4.2/10083=43...(16) HB ILE 101 + QG2 THR 92 OK 39 99 50 78 4.3-8.3 9199/9197=53...(16) HB2 ARG 89 + QG2 THR 92 OK 38 71 55 97 4.1-6.7 3.0/8947=60...(14) HB3 LYS 93 + QG2 THR 92 OK 21 89 25 96 4.9-6.4 7089/7086=54...(15) HB3 LEU 69 - QG2 THR 92 poor 14 100 30 45 3.5-8.5 9072/9074=17...(13) HB2 LYS 24 - QG2 THR 92 far 5 99 5 - 3.3-14.8 HB2 LYS 24 - QG2 THR 18 far 2 38 5 - 4.9-18.3 HG2 PRO 12 - QG2 THR 18 far 2 30 5 - 4.6-14.0 HB2 GLN 62 - QG2 THR 18 far 0 30 0 - 5.7-13.6 HG3 PRO 12 - QG2 THR 18 far 0 33 0 - 5.8-14.1 HB2 LYS 86 - QG2 THR 92 far 0 99 0 - 6.2-9.7 HG3 PRO 12 - QG2 THR 92 far 0 92 0 - 6.6-17.4 HB2 GLN 62 - QG2 THR 92 far 0 87 0 - 6.7-12.6 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 6.7-9.5 QE MET 68 - QG2 THR 92 far 0 100 0 - 6.9-8.8 HG13 ILE 83 - QG2 THR 92 far 0 99 0 - 7.0-9.7 HG2 PRO 12 - QG2 THR 92 far 0 87 0 - 7.4-16.2 HB2 MET 59 - QG2 THR 18 far 0 36 0 - 8.6-18.5 HB3 GLN 111 - QG2 THR 18 far 0 37 0 - 8.7-21.0 QE MET 68 - QG2 THR 18 far 0 40 0 - 9.1-19.8 HB3 LYS 93 - QG2 THR 18 far 0 31 0 - 9.5-21.7 HB3 LEU 69 - QG2 THR 18 far 0 40 0 - 10.0-22.3 Violated in 8 structures by 0.09 A. Peak 9026 from cnoeabs.peaks (1.63, 1.15, 22.16 ppm; 3.13 A): 3 out of 15 assignments used, quality = 0.92: HG LEU 108 + QG2 THR 92 OK 77 81 100 96 2.2-3.9 2.1/9028=36, 2.1/9028=35...(25) HB2 LEU 97 + QG2 THR 92 OK 53 76 70 100 2.6-6.2 3.2/9130=35...(43) HB3 LEU 64 + QG2 THR 92 OK 27 96 35 80 2.9-6.9 9131/9031=23...(24) HD2 LYS 24 - QG2 THR 92 far 5 100 5 - 4.0-16.3 HD2 LYS 24 - QG2 THR 18 far 2 40 5 - 4.5-18.5 HD3 LYS 93 - QG2 THR 92 far 0 78 0 - 4.8-8.3 HB3 LEU 26 - QG2 THR 18 far 0 39 0 - 4.9-20.9 HB2 PRO 57 - QG2 THR 92 far 0 81 0 - 5.5-10.9 HB2 LEU 87 - QG2 THR 92 far 0 95 0 - 6.4-10.0 HB2 PRO 57 - QG2 THR 18 far 0 27 0 - 7.5-19.0 HB3 LEU 26 - QG2 THR 92 far 0 99 0 - 8.0-14.4 HB3 LEU 64 - QG2 THR 18 far 0 36 0 - 8.5-18.3 HB2 LEU 97 - QG2 THR 18 far 0 25 0 - 8.7-20.1 HG13 ILE 136 - QG2 THR 92 far 0 71 0 - 9.7-13.5 HG3 LYS 34 - QG2 THR 18 far 0 40 0 - 9.8-23.5 Violated in 4 structures by 0.04 A. Peak 9027 from cnoeabs.peaks (0.87, 1.15, 22.16 ppm; 2.62 A): 3 out of 14 assignments used, quality = 0.98: QD1 LEU 97 + QG2 THR 92 OK 91 97 95 99 1.5-4.5 9130=49, 9116/3006=28...(55) QD2 LEU 97 + QG2 THR 92 OK 67 76 90 97 1.6-4.7 2.1/9130=35, 1852=22...(45) QD1 LEU 64 + QG2 THR 92 OK 47 97 70 69 1.7-7.4 1852=21, 9017/3006=9...(23) QD1 ILE 101 - QG2 THR 92 poor 18 90 30 66 2.0-6.4 10129/9197=18...(20) QG2 ILE 101 - QG2 THR 92 far 5 95 5 - 4.1-6.6 QG2 ILE 56 - QG2 THR 18 far 0 40 0 - 4.6-14.0 QG2 ILE 56 - QG2 THR 92 far 0 100 0 - 5.8-8.9 QD2 LEU 97 - QG2 THR 18 far 0 25 0 - 6.9-16.4 QD1 LEU 97 - QG2 THR 18 far 0 36 0 - 7.5-17.1 QG2 ILE 101 - QG2 THR 18 far 0 35 0 - 7.5-18.2 QG2 ILE 83 - QG2 THR 92 far 0 93 0 - 7.6-9.8 QD1 LEU 64 - QG2 THR 18 far 0 37 0 - 8.4-16.8 QG2 ILE 136 - QG2 THR 92 far 0 95 0 - 8.9-11.7 QD1 ILE 101 - QG2 THR 18 far 0 32 0 - 9.4-16.5 Violated in 2 structures by 0.04 A. Peak 9028 from cnoeabs.peaks (0.76, 1.15, 22.16 ppm; 2.71 A): 3 out of 11 assignments used, quality = 0.98: QD1 LEU 108 + QG2 THR 92 OK 93 97 100 96 1.4-3.1 10231/9197=33...(35) QD2 LEU 108 + QG2 THR 92 OK 60 65 100 92 1.6-4.1 2.1/9026=23, ~9259=18...(30) QD2 LEU 95 + QG2 THR 92 OK 34 83 45 91 3.0-6.0 2.1/9074=25...(33) QD2 LEU 72 - QG2 THR 92 far 0 100 0 - 4.5-7.7 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 4.6-7.5 QG2 VAL 73 - QG2 THR 92 far 0 100 0 - 5.0-6.2 QD1 LEU 79 - QG2 THR 92 far 0 73 0 - 6.6-9.2 QD2 LEU 95 - QG2 THR 18 far 0 28 0 - 7.1-18.0 QG2 THR 74 - QG2 THR 92 far 0 68 0 - 9.0-11.4 QD1 ILE 136 - QG2 THR 92 far 0 100 0 - 9.0-11.6 QD2 LEU 72 - QG2 THR 18 far 0 40 0 - 9.4-20.2 Violated in 0 structures by 0.00 A. Peak 9029 from cnoeabs.peaks (0.32, 1.15, 22.16 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 100 4.7-5.5 2.1/10100=99...(17) QD2 LEU 42 - QG2 THR 18 far 0 38 0 - 8.8-21.1 Violated in 3 structures by 0.02 A. Peak 9033 from cnoeabs.peaks (4.55, 1.15, 22.16 ppm; 4.71 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 97 + QG2 THR 92 OK 95 100 95 100 2.1-6.6 2.9/11420=79...(38) HA PRO 98 + QG2 THR 92 OK 62 99 65 97 5.2-6.9 3.6/9031=62...(15) HA MET 59 + QG2 THR 92 OK 32 100 35 91 4.9-8.2 1599/10097=62...(15) HA GLU 28 - QG2 THR 18 poor 11 38 30 - 4.1-16.9 HA PRO 98 - QG2 THR 18 far 0 38 0 - 6.9-18.1 HA LEU 97 - QG2 THR 18 far 0 40 0 - 7.0-18.2 HA MET 59 - QG2 THR 18 far 0 39 0 - 8.4-18.2 Violated in 13 structures by 0.16 A. Peak 9040 from cnoeabs.peaks (3.65, 4.22, 58.90 ppm; 4.95 A): 2 out of 3 assignments used, quality = 1.00: HA THR 92 + HA LYS 93 OK 100 100 100 100 4.7-5.0 4.8=100 HA2 GLY 94 + HA LYS 93 OK 89 89 100 100 4.6-5.4 3.5/10105=71...(17) HD3 PRO 12 - HA LYS 93 poor 20 99 20 - 4.8-21.5 Violated in 0 structures by 0.00 A. Peak 9041 from cnoeabs.peaks (3.66, 1.41, 24.58 ppm; 5.97 A): 2 out of 6 assignments used, quality = 1.00: HA THR 92 + HG3 LYS 93 OK 99 99 100 100 5.0-7.4 3.6/3056=96, 4.8/3057=86...(15) HA2 GLY 94 + HG3 LYS 93 OK 78 78 100 100 2.9-7.0 3.0/3066=93, ~3055=74...(26) HD3 PRO 12 - HG3 LYS 93 far 14 95 15 - 5.2-24.0 HA2 GLY 94 - HG2 LYS 24 poor 12 65 60 29 1.8-17.6 3.0/7103=5, ~10109=5...(7) HD3 PRO 12 - HG2 LYS 24 far 8 82 10 - 3.9-26.8 HA THR 92 - HG2 LYS 24 lone 3 88 30 11 5.7-17.6 8013/10893=3...(3) Violated in 0 structures by 0.00 A. Peak 9042 from cnoeabs.peaks (3.67, 1.53, 24.58 ppm; 6.18 A): 2 out of 6 assignments used, quality = 0.89: HA THR 92 + HG2 LYS 93 OK 67 96 70 100 6.7-7.9 3.6/7090=98, 4.8/3046=89...(12) HA2 GLY 94 + HG2 LYS 93 OK 65 65 100 100 4.5-7.1 3.0/3055=96, ~3066=79...(24) HD3 PRO 12 - HG2 LYS 93 far 9 87 10 - 6.7-25.2 HA ILE 83 - HG3 LYS 76 far 5 95 5 - 7.7-10.0 HA2 GLY 94 - HG3 LYS 76 far 0 58 0 - 8.3-11.7 HA THR 92 - HG3 LYS 76 far 0 88 0 - 8.7-10.3 Violated in 3 structures by 0.03 A. Peak 9046 from cnoeabs.peaks (4.23, 3.96, 46.49 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 93 + HA3 GLY 94 OK 95 95 100 100 4.5-5.4 10105/3.5=72...(17) HB THR 92 - HA3 GLY 94 far 5 95 5 - 6.6-8.0 Violated in 4 structures by 0.00 A. Peak 9051 from cnoeabs.peaks (1.83, 3.64, 46.49 ppm; 6.16 A): 3 out of 6 assignments used, quality = 1.00: HB2 LYS 93 + HA2 GLY 94 OK 99 99 100 100 3.9-6.0 3032/3.0=98, ~3044=88...(25) HB3 MET 68 + HA2 GLY 94 OK 78 96 100 81 1.7-7.3 9054/1.8=36...(11) HB3 LEU 72 + HA2 GLY 94 OK 65 65 100 100 4.3-7.2 ~9258=58, ~11723=55...(16) HG LEU 69 - HA2 GLY 94 far 4 73 5 - 5.5-11.4 HB3 GLU 28 - HA2 GLY 94 far 0 81 0 - 7.7-16.4 HB3 LYS 76 - HA2 GLY 94 far 0 78 0 - 7.8-13.4 Violated in 0 structures by 0.00 A. Peak 9053 from cnoeabs.peaks (0.76, 3.64, 46.49 ppm; 3.53 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 72 + HA2 GLY 94 OK 96 99 100 97 2.9-4.8 10230=48, 9258/1.8=41...(18) QD2 LEU 72 + HA2 GLY 94 OK 93 100 95 98 1.8-5.1 11723/1.8=49...(22) QD2 LEU 95 + HA2 GLY 94 OK 37 95 50 79 2.5-6.3 3151/3.5=27, 9049/3.0=16...(15) QG2 VAL 73 - HA2 GLY 94 far 0 98 0 - 5.6-9.4 QD1 LEU 108 - HA2 GLY 94 far 0 87 0 - 6.0-10.4 QG2 THR 74 - HA2 GLY 94 far 0 85 0 - 8.6-12.7 QD1 LEU 79 - HA2 GLY 94 far 0 89 0 - 9.4-14.1 Violated in 1 structures by 0.02 A. Peak 9054 from cnoeabs.peaks (1.84, 3.96, 46.49 ppm; 5.87 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 93 + HA3 GLY 94 OK 100 100 100 100 3.8-6.0 3032/3.0=99, ~3044=84...(25) HB3 MET 68 + HA3 GLY 94 OK 68 92 95 77 3.2-7.8 4.2/8421=37, 9051/1.8=25...(9) HG LEU 69 - HA3 GLY 94 far 4 81 5 - 6.5-12.6 HB3 GLU 28 - HA3 GLY 94 far 0 87 0 - 9.2-17.5 HB3 LYS 76 - HA3 GLY 94 far 0 85 0 - 9.5-13.6 HB2 MET 11 - HA3 GLY 94 far 0 76 0 - 9.5-24.0 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (0.76, 3.96, 46.49 ppm; 3.39 A): 3 out of 7 assignments used, quality = 0.97: QD2 LEU 72 + HA3 GLY 94 OK 87 99 90 97 3.0-5.3 11723=59, 8546/3.0=32...(19) QD1 LEU 72 + HA3 GLY 94 OK 72 100 75 96 1.9-5.6 9258=44, 2.1/11723=40...(18) QD2 LEU 95 + HA3 GLY 94 OK 26 78 45 73 3.0-6.5 7119/3.5=19...(16) QD2 LEU 108 - HA3 GLY 94 far 0 71 0 - 5.9-11.2 QD1 LEU 108 - HA3 GLY 94 far 0 98 0 - 6.6-10.1 QG2 VAL 73 - HA3 GLY 94 far 0 100 0 - 6.9-9.6 QG2 THR 74 - HA3 GLY 94 far 0 63 0 - 9.7-13.0 Violated in 4 structures by 0.10 A. Peak 9061 from cnoeabs.peaks (3.67, 4.27, 54.31 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.82: HA THR 92 + HA LEU 95 OK 82 87 95 100 4.7-6.2 9067/4.0=65, 9086/3.6=41...(28) HD3 PRO 12 - HA LEU 95 far 0 73 0 - 6.7-23.4 HA ILE 83 - HA ALA 135 far 0 85 0 - 6.7-8.6 Violated in 20 structures by 0.72 A. Peak 9062 from cnoeabs.peaks (2.73, 4.27, 54.31 ppm; 5.03 A): 3 out of 10 assignments used, quality = 1.00: HB2 ASN 96 + HA LEU 95 OK 100 100 100 100 4.0-6.0 7131/3.6=88...(11) HB3 ASP 137 + HA ALA 135 OK 62 78 80 99 5.1-7.0 7768/7758=78...(13) HB2 ASN 84 + HA ALA 135 OK 37 68 55 98 4.9-8.9 3.5/8841=55, 3.5/8843=54...(10) HE2 LYS 114 - HA ALA 135 far 0 54 0 - 7.1-16.6 HB3 TYR 70 - HA LEU 95 far 0 100 0 - 7.1-13.5 HG3 MET 113 - HA ALA 135 far 0 74 0 - 7.2-10.4 HE3 LYS 76 - HA LEU 95 far 0 63 0 - 8.2-16.3 HE2 LYS 76 - HA LEU 95 far 0 73 0 - 8.3-15.6 HG3 MET 113 - HA LEU 95 far 0 92 0 - 9.5-20.5 HB3 GLU 120 - HA LEU 95 far 0 99 0 - 9.6-17.9 Violated in 2 structures by 0.01 A. Peak 9063 from cnoeabs.peaks (1.17, 4.27, 54.31 ppm; 5.33 A): 3 out of 6 assignments used, quality = 0.90: QD1 LEU 69 + HA LEU 95 OK 67 100 70 96 3.3-8.8 9893/3.0=72, 9074/4.0=28...(13) QG2 THR 92 + HA LEU 95 OK 54 90 60 100 6.3-7.3 3.2/9061=77, 9089/3.6=42...(25) HB2 LEU 72 + HA LEU 95 OK 34 100 35 97 2.5-8.9 8423/8420=40...(25) HB3 LEU 108 - HA LEU 95 far 14 90 15 - 5.2-13.0 QD1 LEU 26 - HA LEU 95 poor 6 98 30 22 4.3-9.5 9916/10942=11...(3) HG2 LYS 76 - HA LEU 95 far 0 99 0 - 7.4-13.9 Violated in 11 structures by 0.27 A. Peak 9064 from cnoeabs.peaks (3.65, 1.76, 26.21 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: HA THR 92 + HG LEU 95 OK 100 100 100 100 1.5-4.4 9067/2.1=99, 9016/3.0=52...(32) HA2 GLY 94 + HG LEU 95 OK 48 89 55 98 3.8-7.7 3.5/3143=80...(14) HD3 PRO 12 - HG LEU 95 far 0 99 0 - 6.8-23.3 HA ILE 83 - HG LEU 95 far 0 96 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 9065 from cnoeabs.peaks (3.65, 1.67, 42.25 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HA THR 92 + HB2 LEU 95 OK 100 100 100 100 2.8-5.5 9067/3.1=100...(40) HA2 GLY 94 + HB2 LEU 95 OK 96 97 100 100 4.4-6.2 10112/4.6=66...(17) HD3 PRO 12 - HB2 LEU 95 far 15 100 15 - 6.5-24.5 HA ILE 83 - HB2 LEU 95 far 0 87 0 - 8.8-18.0 HA LYS 61 - HB2 LEU 95 far 0 57 0 - 9.1-17.6 Violated in 0 structures by 0.00 A. Peak 9066 from cnoeabs.peaks (3.97, 0.82, 26.88 ppm; 4.11 A): 2 out of 12 assignments used, quality = 0.78: HA LEU 69 + QD1 LEU 95 OK 68 68 100 99 2.0-5.2 3.0/9072=51, ~9930=41...(30) HA3 GLY 94 + QD1 LEU 95 OK 31 92 35 96 5.0-6.7 3.5/7120=64...(19) HA MET 113 - HG LEU 42 far 0 64 0 - 6.1-8.7 HA ALA 60 - QD1 LEU 95 far 0 92 0 - 6.6-11.9 HA LYS 114 - HG LEU 42 far 0 64 0 - 7.1-10.7 HA PHE 106 - QD1 LEU 95 far 0 95 0 - 7.3-11.5 HA MET 113 - QD1 LEU 95 far 0 65 0 - 7.5-12.7 HB3 SER 103 - QD1 LEU 95 far 0 98 0 - 8.5-12.2 HA LEU 69 - HG LEU 42 far 0 67 0 - 9.4-14.0 HA GLU 122 - HG LEU 42 far 0 64 0 - 9.5-11.8 HA GLU 75 - QD1 LEU 95 far 0 99 0 - 9.5-13.6 HA LYS 114 - QD1 LEU 95 far 0 65 0 - 9.9-14.6 Violated in 8 structures by 0.18 A. Peak 9067 from cnoeabs.peaks (3.67, 0.82, 26.88 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.95: HA THR 92 + QD1 LEU 95 OK 95 96 100 99 1.5-3.6 9061/4.0=34...(38) HA2 GLY 94 - QD1 LEU 95 poor 13 65 20 - 4.1-6.6 HD3 PRO 12 - QD1 LEU 95 far 0 87 0 - 5.3-19.8 HA ILE 83 - QD1 LEU 95 far 0 100 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (2.42, 0.82, 26.88 ppm; 5.35 A): 5 out of 14 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 100 100 100 100 1.8-6.7 10701/2.1=99...(15) HG2 MET 68 + QD1 LEU 95 OK 84 93 90 100 4.5-7.0 10942/4.0=65, ~10115=56...(40) HG2 MET 46 + HG LEU 42 OK 61 61 100 100 2.7-5.4 ~10620=64, ~10701=60...(21) HB ILE 91 + QD1 LEU 95 OK 55 60 100 91 1.5-6.2 3.2/944=24, ~9075=19...(24) HG3 MET 59 + QD1 LEU 95 OK 30 60 85 59 2.5-9.7 3.0/9072=24, 3.0/3163=13...(15) HG2 GLN 25 - QD1 LEU 95 poor 15 60 25 - 3.0-12.1 HG2 MET 11 - QD1 LEU 95 far 7 73 10 - 6.8-18.4 HB3 PRO 118 - HG LEU 42 far 5 100 5 - 5.9-11.1 HG3 GLN 25 - QD1 LEU 95 lone 0 92 25 2 4.1-11.9 HG2 GLN 47 - HG LEU 42 far 0 97 0 - 7.1-11.9 HG3 GLN 47 - HG LEU 42 far 0 97 0 - 8.3-12.2 HG3 GLN 25 - HG LEU 42 far 0 91 0 - 8.4-17.9 QE MET 46 - QD1 LEU 95 far 0 100 0 - 8.6-12.2 HG2 GLN 25 - HG LEU 42 far 0 59 0 - 8.9-17.4 Violated in 0 structures by 0.00 A. Peak 9072 from cnoeabs.peaks (1.93, 0.82, 26.88 ppm; 4.27 A): 3 out of 22 assignments used, quality = 0.82: HB3 LEU 69 + QD1 LEU 95 OK 60 71 85 100 1.7-6.9 3.0/9066=66, 1.8/9073=42...(38) HB2 MET 59 + QD1 LEU 95 OK 35 97 60 61 2.0-9.9 1.8/3163=12, 9025/9074=8...(19) QE MET 68 + QD1 LEU 95 OK 29 76 40 97 4.7-7.1 8420/4.0=30, ~9076=26...(27) HG3 PRO 12 - QD1 LEU 95 poor 20 99 20 - 4.1-18.4 HG2 PRO 12 - QD1 LEU 95 far 15 100 15 - 5.3-17.4 HB2 GLN 62 - QD1 LEU 95 far 10 100 10 - 4.5-12.9 HG13 ILE 83 - QD1 LEU 95 far 5 90 5 - 5.0-12.1 HB3 PRO 98 - QD1 LEU 95 far 4 81 5 - 5.0-9.7 HB ILE 56 - QD1 LEU 95 far 0 71 0 - 6.7-11.4 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 6.7-10.0 HB ILE 101 - QD1 LEU 95 far 0 60 0 - 6.7-9.6 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 6.8-13.5 HB3 GLU 122 - HG LEU 42 far 0 95 0 - 6.9-11.0 HB2 PRO 118 - HG LEU 42 far 0 97 0 - 7.2-10.9 HB2 LYS 61 - QD1 LEU 95 far 0 65 0 - 7.6-15.2 HB2 LYS 86 - QD1 LEU 95 far 0 93 0 - 7.8-12.7 HB3 LEU 132 - QD1 LEU 95 far 0 99 0 - 8.9-16.0 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 9.1-12.3 HB ILE 56 - HG LEU 42 far 0 69 0 - 9.1-14.9 QE MET 68 - HG LEU 42 far 0 74 0 - 9.2-13.9 HB ILE 136 - QD1 LEU 95 far 0 87 0 - 9.7-16.3 HB3 LEU 132 - HG LEU 42 far 0 99 0 - 10.0-13.4 Violated in 8 structures by 0.12 A. Peak 9073 from cnoeabs.peaks (1.37, 0.82, 26.88 ppm; 3.96 A): 3 out of 14 assignments used, quality = 0.94: HB2 LEU 69 + QD1 LEU 95 OK 82 97 85 100 1.9-6.4 1.8/9072=61, 3.0/9066=58...(34) HG LEU 116 + HG LEU 42 OK 53 59 90 100 2.9-6.3 2.1/10297=63, ~9391=53...(19) HB3 LEU 39 + HG LEU 42 OK 29 99 30 96 5.2-8.2 ~10950=34, ~11439=33...(19) HB VAL 82 - QD1 LEU 95 poor 20 100 20 - 4.6-10.5 HB2 ARG 109 - QD1 LEU 95 far 0 99 0 - 6.2-12.2 HD3 LYS 76 - QD1 LEU 95 far 0 65 0 - 6.3-12.8 HG LEU 116 - QD1 LEU 95 far 0 60 0 - 7.2-10.5 HG2 ARG 49 - HG LEU 42 far 0 93 0 - 7.3-9.4 HB3 ARG 49 - HG LEU 42 far 0 59 0 - 7.4-11.2 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 7.7-13.2 HB3 LEU 39 - QD1 LEU 95 far 0 100 0 - 8.6-12.9 HG LEU 132 - QD1 LEU 95 far 0 100 0 - 8.6-15.4 HG LEU 132 - HG LEU 42 far 0 99 0 - 8.9-13.0 HG2 LYS 86 - QD1 LEU 95 far 0 89 0 - 9.6-14.6 Violated in 4 structures by 0.04 A. Peak 9074 from cnoeabs.peaks (1.16, 0.82, 26.88 ppm; 3.00 A): 3 out of 11 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 95 OK 97 100 100 97 2.0-4.1 3006/9067=39...(46) QD1 LEU 69 + QD1 LEU 95 OK 78 99 85 93 1.5-6.5 2037/9066=31...(28) HG LEU 64 + QD1 LEU 95 OK 29 81 65 56 1.5-8.0 2.1/941=17, 3.7/10093=8...(18) HB2 LEU 72 - QD1 LEU 95 poor 17 99 25 69 3.6-7.0 3.2/3164=12...(29) HB3 LEU 108 - QD1 LEU 95 lone 7 65 60 17 1.7-7.3 2049/10116=5...(6) QD1 LEU 26 - QD1 LEU 95 far 0 83 0 - 4.9-9.1 QD1 LEU 26 - HG LEU 42 far 0 81 0 - 5.1-9.0 HG2 LYS 76 - QD1 LEU 95 far 0 100 0 - 5.9-11.1 QD1 LEU 69 - HG LEU 42 far 0 98 0 - 6.4-11.0 QG2 THR 18 - QD1 LEU 95 far 0 83 0 - 7.8-19.3 HG LEU 64 - HG LEU 42 far 0 79 0 - 9.6-14.8 Violated in 2 structures by 0.02 A. Peak 9075 from cnoeabs.peaks (3.69, 0.78, 22.75 ppm; 3.98 A): 4 out of 15 assignments used, quality = 0.95: HA ILE 83 + QD1 LEU 79 OK 70 76 95 96 4.3-6.1 2.9/9937=39...(20) HA ILE 91 + QD2 LEU 95 OK 59 93 75 85 2.0-7.0 3.6/9012=17...(25) HA ILE 91 + QD2 LEU 72 OK 38 38 100 100 1.6-5.1 8962/2.1=29...(45) HB THR 74 + QG2 THR 74 OK 32 32 100 100 2.1-2.1 2.1=100 HA ILE 136 - QD1 LEU 79 far 4 76 5 - 5.4-7.4 HB THR 74 - QD2 LEU 72 far 0 22 0 - 5.7-9.5 HB THR 74 - QD1 LEU 79 far 0 57 0 - 5.8-8.2 HA ILE 91 - QG2 THR 74 far 0 54 0 - 6.6-9.7 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 6.8-10.4 HB THR 74 - QD2 LEU 95 far 0 63 0 - 7.6-13.0 HA THR 107 - QD1 LEU 79 far 0 67 0 - 7.8-10.7 HA THR 107 - QD2 LEU 95 far 0 73 0 - 8.1-12.4 HA ILE 83 - QD2 LEU 95 far 0 83 0 - 8.2-13.6 HA ILE 83 - QG2 THR 74 far 0 45 0 - 9.1-11.4 HA ILE 83 - QD2 LEU 72 far 0 32 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 9076 from cnoeabs.peaks (2.43, 0.78, 22.75 ppm; 3.82 A): 2 out of 21 assignments used, quality = 0.99: HG2 MET 68 + QD2 LEU 95 OK 99 100 100 99 1.8-5.0 1.8/10115=50, 8428=39...(33) HG2 MET 68 + QD2 LEU 72 OK 44 44 100 100 3.0-4.9 ~9912=46, ~9945=43...(44) HG3 GLU 131 - QD1 LEU 79 far 9 94 10 - 4.1-10.6 HB3 PRO 118 - QD1 LEU 79 far 9 86 10 - 4.2-10.5 HG3 GLU 28 - QD2 LEU 95 far 0 81 0 - 5.7-13.2 HB3 GLU 131 - QD1 LEU 79 far 0 76 0 - 6.1-10.1 HB3 PRO 118 - QG2 THR 74 far 0 53 0 - 6.1-11.5 QE MET 46 - QD1 LEU 79 far 0 84 0 - 6.4-9.4 HB3 GLU 131 - QG2 THR 74 far 0 45 0 - 7.0-11.8 HG3 GLU 131 - QG2 THR 74 far 0 60 0 - 7.1-12.5 HG3 GLN 133 - QD1 LEU 79 far 0 89 0 - 7.2-10.0 QE MET 46 - QG2 THR 74 far 0 51 0 - 7.6-14.3 HG2 MET 11 - QD2 LEU 95 far 0 99 0 - 7.8-19.3 QE MET 46 - QD2 LEU 95 far 0 90 0 - 8.2-12.9 HG2 GLN 133 - QD1 LEU 79 far 0 90 0 - 8.2-10.9 HG2 MET 68 - QG2 THR 74 far 0 63 0 - 8.3-11.7 HG3 GLU 28 - QD2 LEU 72 far 0 30 0 - 8.4-14.1 HB3 PRO 33 - QD2 LEU 72 far 0 45 0 - 8.7-15.8 HB3 PRO 33 - QG2 THR 74 far 0 63 0 - 9.0-19.2 HB3 PRO 33 - QD2 LEU 95 far 0 100 0 - 9.1-15.6 HG2 MET 11 - QD2 LEU 72 far 0 43 0 - 9.3-21.9 Violated in 1 structures by 0.00 A. Peak 9077 from cnoeabs.peaks (1.69, 3.11, 37.09 ppm; 5.18 A): 3 out of 10 assignments used, quality = 1.00: HB3 LEU 95 + HB3 ASN 96 OK 99 99 100 100 3.7-6.5 7126/3181=86, ~10123=62...(24) HB2 LEU 95 + HB3 ASN 96 OK 57 60 95 100 3.8-6.7 4.6/3181=76, ~10123=62...(20) HG LEU 97 + HB3 ASN 96 OK 33 97 35 99 4.3-8.2 5.3/3187=61, ~11427=49...(13) HG LEU 66 - HB3 ASN 96 far 0 60 0 - 6.7-16.9 HD2 LYS 93 - HB3 ASN 96 far 0 89 0 - 6.9-10.8 HB VAL 71 - HB3 ASN 96 far 0 60 0 - 7.3-15.0 HG LEU 26 - HB3 ASN 96 far 0 99 0 - 7.5-15.4 HB3 ARG 109 - HB3 ASN 96 far 0 65 0 - 7.5-20.1 HB ILE 58 - HB3 ASN 96 far 0 99 0 - 8.0-15.2 HG2 ARG 89 - HB3 ASN 96 far 0 60 0 - 9.3-14.6 Violated in 1 structures by 0.03 A. Peak 9078 from cnoeabs.peaks (0.84, 3.11, 37.09 ppm; 5.02 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 97 + HB3 ASN 96 OK 99 100 100 99 1.8-6.3 11427/3182=71...(14) QD1 LEU 95 + HB3 ASN 96 OK 56 63 90 100 2.0-6.6 7129/3181=51...(21) QD1 LEU 64 + HB3 ASN 96 OK 36 92 50 79 1.6-9.7 7159/3187=30...(14) QG2 ILE 56 - HB3 ASN 96 lone 0 81 30 2 4.5-11.4 Violated in 4 structures by 0.02 A. Peak 9079 from cnoeabs.peaks (1.67, 2.74, 37.09 ppm; 5.00 A): 1 out of 9 assignments used, quality = 0.90: HB2 LEU 95 + HB2 ASN 96 OK 90 100 90 100 3.3-7.0 7125/7131=87...(20) HB2 MET 68 - HB2 ASN 96 poor 16 99 35 46 4.5-11.2 8430/10121=20...(6) HG LEU 97 - HB2 ASN 96 far 14 93 15 - 5.0-8.5 HD2 LYS 93 - HB2 ASN 96 far 10 99 10 - 5.5-10.8 HD3 LYS 93 - HB2 ASN 96 far 8 85 10 - 4.9-10.5 HB2 PRO 57 - HB2 ASN 96 far 0 83 0 - 6.6-15.6 HG LEU 26 - HB2 ASN 96 far 0 85 0 - 7.4-14.9 HB VAL 71 - HB2 ASN 96 far 0 100 0 - 8.6-13.7 HB2 LYS 114 - HB2 ASN 96 far 0 85 0 - 8.9-23.3 Violated in 17 structures by 0.77 A. Peak 9081 from cnoeabs.peaks (0.84, 2.74, 37.09 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.92: QD2 LEU 97 + HB2 ASN 96 OK 76 98 80 97 3.3-6.7 11427/3.0=63...(13) QD1 LEU 95 + HB2 ASN 96 OK 68 81 85 99 2.9-6.5 4.0/10123=61...(16) QD1 LEU 64 - HB2 ASN 96 poor 18 78 35 65 2.4-10.3 7159/3180=27...(9) QG2 ILE 56 - HB2 ASN 96 poor 16 63 25 - 4.0-12.5 QG2 ILE 83 - HB2 ASN 96 far 0 87 0 - 9.9-19.7 Violated in 11 structures by 0.29 A. Peak 9083 from cnoeabs.peaks (0.79, 4.38, 53.73 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 95 + HA ASN 96 OK 77 90 85 100 2.4-6.6 9938/3.0=56...(22) QD1 LEU 95 + HA ASN 96 OK 68 76 90 100 2.8-6.2 7129/7130=58...(23) QD2 LEU 95 - HA ASP 30 far 0 39 0 - 6.9-13.5 QD1 LEU 95 - HA ASP 30 far 0 31 0 - 8.2-15.5 QD1 LEU 79 - HA ASN 96 far 0 96 0 - 9.0-16.5 QG2 THR 74 - HA ASN 96 far 0 97 0 - 10.0-16.2 Violated in 10 structures by 0.28 A. Peak 9085 from cnoeabs.peaks (4.21, 4.38, 53.73 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.78: HA LYS 93 + HA ASN 96 OK 78 99 80 98 3.0-6.4 11615=74, 10090/7130=63...(13) HA ILE 101 - HA ASN 96 far 0 100 0 - 8.0-13.2 HA PHE 67 - HA ASN 96 far 0 87 0 - 8.1-15.7 HA PHE 67 - HA ASP 30 far 0 37 0 - 8.1-15.0 HA LYS 93 - HA ASP 30 far 0 48 0 - 9.2-16.9 Violated in 13 structures by 0.70 A. Peak 9103 from cnoeabs.peaks (7.55, 0.88, 26.03 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.86: H LEU 95 + QD1 LEU 97 OK 77 97 80 99 2.8-6.0 10140/2.1=52...(20) H ILE 91 + QD1 LEU 97 OK 41 87 55 86 5.1-8.9 3.5/10136=43...(13) H TRP 88 - QD1 LEU 97 far 0 97 0 - 6.9-10.3 Violated in 7 structures by 0.33 A. Peak 9104 from cnoeabs.peaks (7.66, 3.42, 50.25 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: H LEU 97 + HD2 PRO 98 OK 100 100 100 100 4.1-5.1 9102=100, 9100/1.8=86...(22) H LEU 66 - HD2 PRO 98 far 0 90 0 - 9.8-13.2 Violated in 15 structures by 0.26 A. Peak 9105 from cnoeabs.peaks (7.67, 3.90, 50.25 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.93: H LEU 97 + HD3 PRO 98 OK 93 93 100 100 4.1-5.1 4.8=100 H PHE 106 - HD3 PRO 98 far 0 63 0 - 7.8-12.0 H GLU 28 - HD3 PRO 98 far 0 60 0 - 8.5-14.6 H LEU 66 - HD3 PRO 98 far 0 65 0 - 9.3-13.2 Violated in 7 structures by 0.05 A. Peak 9106 from cnoeabs.peaks (4.24, 1.26, 41.43 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.1-4.8 9109/1.8=61...(45) HA LYS 93 + HB3 LEU 97 OK 24 73 35 93 4.6-8.3 4.8/10946=34...(17) HB THR 99 - HB3 LEU 97 far 7 73 10 - 3.3-8.6 HA ILE 101 - HB3 LEU 97 far 3 60 5 - 4.6-10.4 HA THR 102 - HB3 LEU 97 far 0 65 0 - 6.4-13.3 HB THR 102 - HB3 LEU 97 far 0 98 0 - 8.5-13.6 Violated in 5 structures by 0.04 A. Peak 9107 from cnoeabs.peaks (3.89, 1.26, 41.43 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + HB3 LEU 97 OK 100 100 100 100 1.3-5.0 1.8/9108=83, 9123/3.1=77...(44) HA TYR 112 - HB3 LEU 97 far 0 85 0 - 8.6-15.0 Violated in 6 structures by 0.17 A. Peak 9108 from cnoeabs.peaks (3.42, 1.26, 41.43 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 1.8-5.1 1.8/9107=69, 3231/3.0=68...(44) HB3 TYR 112 - HB3 LEU 97 far 0 93 0 - 7.1-14.5 Violated in 5 structures by 0.09 A. Peak 9109 from cnoeabs.peaks (4.24, 1.60, 41.43 ppm; 4.49 A): 2 out of 6 assignments used, quality = 1.00: HB THR 92 + HB2 LEU 97 OK 100 100 100 100 2.6-5.1 2.1/10128=71...(42) HA LYS 93 + HB2 LEU 97 OK 21 78 30 91 4.6-9.1 10090/10128=31...(16) HB THR 99 - HB2 LEU 97 poor 17 68 25 - 4.6-9.2 HA ILE 101 - HB2 LEU 97 far 10 65 15 - 4.9-10.7 HA THR 102 - HB2 LEU 97 far 4 71 5 - 4.9-12.8 HB THR 102 - HB2 LEU 97 far 0 99 0 - 6.9-13.4 Violated in 8 structures by 0.08 A. Peak 9110 from cnoeabs.peaks (3.89, 1.60, 41.43 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.1-4.8 4.8=99, 9107/1.8=89...(47) HA TYR 112 - HB2 LEU 79 far 0 56 0 - 6.6-10.8 HA TYR 112 - HB2 LEU 97 far 0 85 0 - 7.4-13.8 Violated in 1 structures by 0.00 A. Peak 9111 from cnoeabs.peaks (3.42, 1.60, 41.43 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 0.9-4.9 9108/1.8=87, 4.8=81...(47) HA THR 74 + HB2 LEU 79 OK 32 49 85 76 3.6-6.1 8727/3.1=16...(25) HB3 TYR 112 - HB2 LEU 79 far 10 64 15 - 5.7-9.8 HB3 TYR 112 - HB2 LEU 97 far 0 93 0 - 6.1-14.2 HB2 TYR 117 - HB2 LEU 79 far 0 45 0 - 7.8-9.9 Violated in 1 structures by 0.01 A. Peak 9112 from cnoeabs.peaks (6.85, 0.85, 22.50 ppm; 4.36 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 62 - QD2 LEU 97 poor 19 97 20 - 4.9-10.5 HE21 GLN 62 - QD1 LEU 64 far 4 77 5 - 5.6-11.3 HZ2 TRP 88 - QD1 LEU 64 far 3 55 5 - 5.6-9.5 QD PHE 67 - QD1 LEU 64 far 0 49 0 - 6.9-9.2 HZ2 TRP 88 - QD2 LEU 97 far 0 76 0 - 8.5-12.6 QD PHE 67 - QD2 LEU 97 far 0 68 0 - 9.8-13.3 Violated in 20 structures by 1.41 A. Peak 9113 from cnoeabs.peaks (4.25, 0.88, 26.03 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 97 OK 99 99 100 100 1.4-3.6 2.1/9130=61, 3.0/9116=59...(56) HB THR 99 + QD1 LEU 97 OK 57 92 70 88 4.0-8.3 2.1/9155=41...(16) HA LEU 95 + QD1 LEU 97 OK 33 81 45 92 4.0-7.9 3.0/9103=30...(19) HB THR 102 - QD1 LEU 97 far 0 87 0 - 7.4-13.0 Violated in 0 structures by 0.00 A. Peak 9115 from cnoeabs.peaks (3.88, 0.88, 26.03 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 98 + QD1 LEU 97 OK 93 93 100 100 2.8-5.2 4.6=100 HA TYR 112 - QD1 LEU 97 far 0 63 0 - 6.9-12.5 Violated in 6 structures by 0.08 A. Peak 9116 from cnoeabs.peaks (3.65, 0.88, 26.03 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 1.3-4.6 3006/9130=47...(49) HD3 PRO 12 - QD1 LEU 97 far 15 99 15 - 4.1-15.7 HA2 GLY 94 - QD1 LEU 97 far 0 92 0 - 5.2-8.3 HA ILE 83 - QD1 LEU 97 far 0 93 0 - 9.0-12.4 Violated in 4 structures by 0.11 A. Peak 9117 from cnoeabs.peaks (3.43, 0.88, 26.03 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 LEU 97 OK 99 99 100 100 2.7-5.0 4.6=95, 1.8/9115=80...(40) HB3 TYR 112 - QD1 LEU 97 far 4 83 5 - 5.5-12.0 Violated in 10 structures by 0.14 A. Peak 9122 from cnoeabs.peaks (4.23, 0.85, 22.50 ppm; 3.60 A): 3 out of 10 assignments used, quality = 0.98: HB THR 92 + QD2 LEU 97 OK 94 95 100 100 1.0-4.1 ~9130=32, ~9130=31...(49) HA LYS 93 + QD2 LEU 97 OK 50 95 60 88 2.2-6.4 11040/11427=30...(20) HB THR 92 + QD1 LEU 64 OK 43 73 70 84 2.9-7.4 3.0/9017=20, 2.1/1852=19...(24) HA ILE 101 - QD2 LEU 97 poor 20 87 30 75 3.5-8.7 9851/11586=29...(19) HA THR 102 - QD2 LEU 97 far 5 90 5 - 4.2-11.3 HA LYS 93 - QD1 LEU 64 far 0 73 0 - 6.0-8.5 HB THR 102 - QD2 LEU 97 far 0 100 0 - 6.2-11.8 HA ILE 101 - QD1 LEU 64 far 0 65 0 - 7.6-11.9 HA THR 102 - QD1 LEU 64 far 0 68 0 - 9.6-13.6 HB THR 102 - QD1 LEU 64 far 0 82 0 - 9.6-14.2 Violated in 1 structures by 0.00 A. Peak 9123 from cnoeabs.peaks (3.90, 0.85, 22.50 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 1.8-4.4 9137=51, 1.8/9125=46...(33) HD3 PRO 98 - QD1 LEU 64 poor 16 82 20 - 4.1-8.5 HA TYR 112 - QD1 LEU 64 far 7 72 10 - 4.1-6.6 HA TYR 112 - QD2 LEU 97 far 0 93 0 - 7.8-13.9 HA LYS 36 - QD1 LEU 64 far 0 45 0 - 9.9-14.7 Violated in 9 structures by 0.23 A. Peak 9124 from cnoeabs.peaks (3.66, 0.85, 22.50 ppm; 4.40 A): 2 out of 8 assignments used, quality = 1.00: HA THR 92 + QD2 LEU 97 OK 100 100 100 100 3.0-5.8 9116/2.1=90...(49) HA THR 92 + QD1 LEU 64 OK 73 81 95 95 2.6-6.4 9017=36, 9116/3228=28...(25) HA2 GLY 94 - QD2 LEU 97 far 4 83 5 - 5.8-9.6 HA2 GLY 94 - QD1 LEU 64 far 3 61 5 - 4.7-9.2 HD3 PRO 12 - QD2 LEU 97 lone 1 97 25 5 4.1-14.6 8312/11586=3, 10945/3.1=1 HD3 PRO 12 - QD1 LEU 64 far 0 76 0 - 6.4-16.7 HA ILE 83 - QD1 LEU 64 far 0 78 0 - 8.0-12.6 HA ILE 83 - QD2 LEU 97 far 0 98 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 9125 from cnoeabs.peaks (3.42, 0.85, 22.50 ppm; 3.30 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 1.6-4.6 1.8/9123=71, 9133=65...(36) HD2 PRO 98 + QD1 LEU 64 OK 36 81 50 89 3.2-7.9 9131/3.2=37, 9133=31...(17) HB3 TYR 112 - QD1 LEU 64 poor 12 78 35 43 3.2-6.7 8370/2.1=13, ~4713=7...(7) HB3 TYR 112 - QD2 LEU 97 far 0 98 0 - 7.1-13.5 HA LEU 42 - QD1 LEU 64 far 0 47 0 - 9.5-14.9 Violated in 8 structures by 0.16 A. Peak 9126 from cnoeabs.peaks (3.10, 0.85, 22.50 ppm; 4.97 A): 4 out of 13 assignments used, quality = 1.00: HB3 ASN 96 + QD2 LEU 97 OK 97 98 100 99 1.8-6.3 3.0/11427=69...(15) HA ALA 105 + QD2 LEU 97 OK 69 99 75 93 4.8-7.9 ~9220=69, ~10134=29...(12) HB3 ASN 96 + QD1 LEU 64 OK 31 78 50 79 1.6-9.7 3187/7159=28...(14) HA ALA 105 + QD1 LEU 64 OK 30 79 90 42 5.1-9.7 9011/1852=18...(9) HB3 HIS 10 - QD2 LEU 97 far 0 100 0 - 7.1-19.6 HD2 ARG 109 - QD1 LEU 64 far 0 76 0 - 7.6-12.2 HB3 PHE 106 - QD2 LEU 97 far 0 81 0 - 7.7-12.4 HB3 PHE 106 - QD1 LEU 64 far 0 59 0 - 7.8-12.4 HD2 ARG 145 - QD1 LEU 64 far 0 72 0 - 7.9-21.0 HD3 ARG 145 - QD2 LEU 97 far 0 92 0 - 8.2-25.0 HD3 ARG 145 - QD1 LEU 64 far 0 70 0 - 8.3-21.7 HD2 ARG 145 - QD2 LEU 97 far 0 93 0 - 8.7-24.5 HA LEU 79 - QD1 LEU 64 far 0 57 0 - 8.8-11.1 Violated in 1 structures by 0.00 A. Peak 9127 from cnoeabs.peaks (2.37, 0.85, 22.50 ppm; 3.79 A): 5 out of 13 assignments used, quality = 1.00: HG2 MET 59 + QD2 LEU 97 OK 81 92 90 98 1.6-6.8 8328/11586=35, ~9129=29...(34) HB2 PRO 98 + QD2 LEU 97 OK 73 81 90 100 3.5-6.1 3.0/9123=67, 8304=48...(48) HG2 MET 59 + QD1 LEU 64 OK 65 70 95 97 1.6-6.7 8374/2.1=28, ~10409=26...(34) HG3 MET 59 + QD1 LEU 64 OK 59 63 95 98 1.8-6.9 8374/2.1=28, ~10409=26...(36) HG3 MET 59 + QD2 LEU 97 OK 45 85 55 97 1.8-6.4 ~9129=29, ~9129=29...(33) HG3 MET 11 - QD2 LEU 97 poor 20 99 20 - 1.9-15.9 HB ILE 91 - QD1 LEU 64 poor 8 63 55 23 4.1-8.0 9024/1852=5, 2957/1850=4...(10) HG2 GLN 25 - QD1 LEU 64 far 6 63 10 - 4.5-11.0 HB ILE 91 - QD2 LEU 97 far 0 85 0 - 5.6-8.5 HB2 PRO 98 - QD1 LEU 64 far 0 59 0 - 6.2-10.6 HG2 GLN 25 - QD2 LEU 97 far 0 85 0 - 7.2-12.5 HG3 MET 11 - QD1 LEU 64 far 0 79 0 - 8.3-16.8 HG2 MET 46 - QD1 LEU 64 far 0 61 0 - 8.5-13.6 Violated in 1 structures by 0.01 A. Peak 9128 from cnoeabs.peaks (2.38, 0.88, 26.03 ppm; 4.15 A): 3 out of 6 assignments used, quality = 0.99: HG2 MET 59 + QD1 LEU 97 OK 94 100 95 99 1.9-6.4 3.4/9129=66...(43) HG3 MET 59 + QD1 LEU 97 OK 84 100 85 99 2.9-6.4 3.4/9129=66...(43) HB ILE 91 + QD1 LEU 97 OK 44 100 60 73 3.8-7.9 7069/10136=40...(13) HG3 MET 11 - QD1 LEU 97 far 10 98 10 - 3.6-16.5 HG2 GLN 25 - QD1 LEU 97 far 5 100 5 - 4.8-12.7 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 6.1-13.0 Violated in 3 structures by 0.09 A. Peak 9129 from cnoeabs.peaks (1.97, 0.88, 26.03 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.57: QE MET 59 + QD1 LEU 97 OK 57 76 80 94 1.8-6.4 10083/9130=39...(31) HB3 PRO 98 - QD1 LEU 97 far 14 92 15 - 4.4-7.0 HB3 MET 11 - QD1 LEU 97 far 0 100 0 - 5.3-15.0 HB VAL 63 - QD1 LEU 97 far 0 73 0 - 6.6-12.3 HB2 LYS 61 - QD1 LEU 97 far 0 98 0 - 7.4-12.0 QE MET 113 - QD1 LEU 97 far 0 68 0 - 7.9-14.2 HB ILE 56 - QD1 LEU 97 far 0 97 0 - 8.2-13.2 Violated in 13 structures by 0.75 A. Peak 9130 from cnoeabs.peaks (1.15, 0.88, 26.03 ppm; 2.99 A): 2 out of 6 assignments used, quality = 0.96: QG2 THR 92 + QD1 LEU 97 OK 95 100 95 100 1.5-4.5 3006/9116=39, 9027=38...(57) HG LEU 64 + QD1 LEU 97 OK 31 97 35 93 3.0-9.4 2.1/3228=24, 3.0/3225=16...(48) QD1 LEU 69 - QD1 LEU 97 poor 9 89 30 34 2.7-8.5 2997/9116=7, 9893/3227=6...(12) HB2 LEU 72 - QD1 LEU 97 far 0 89 0 - 5.7-10.0 QG2 THR 18 - QD1 LEU 97 far 0 97 0 - 7.5-17.1 HG2 LYS 76 - QD1 LEU 97 far 0 92 0 - 8.6-13.2 Violated in 4 structures by 0.11 A. Peak 9131 from cnoeabs.peaks (1.63, 3.42, 50.25 ppm; 4.08 A): 2 out of 7 assignments used, quality = 0.81: HB2 LEU 97 + HD2 PRO 98 OK 63 63 100 100 0.9-4.9 1.8/9108=77, 3.0/3231=69...(46) HB3 LEU 64 + HD2 PRO 98 OK 49 89 65 85 3.7-6.7 10113/2.3=32...(14) HD2 LYS 24 - HD2 PRO 98 far 15 100 15 - 3.8-17.6 HD3 LYS 93 - HD2 PRO 98 far 9 89 10 - 3.6-13.0 HG LEU 108 - HD2 PRO 98 far 3 68 5 - 5.3-11.3 HB2 PRO 57 - HD2 PRO 98 far 0 90 0 - 6.1-11.0 HB2 MET 68 - HD2 PRO 98 far 0 63 0 - 9.4-12.3 Violated in 1 structures by 0.01 A. Peak 9132 from cnoeabs.peaks (1.24, 3.42, 50.25 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.97: HB3 LEU 97 + HD2 PRO 98 OK 92 92 100 100 1.8-5.1 9108=69, 3.0/3231=59...(44) HG12 ILE 101 + HD2 PRO 98 OK 68 97 70 100 2.9-6.2 2.1/9175=78, ~9173=47...(40) HG2 LYS 61 - HD2 PRO 98 poor 15 76 20 - 4.3-10.7 QG2 THR 99 - HD2 PRO 98 far 13 89 15 - 4.5-7.1 QG2 THR 107 - HD2 PRO 98 poor 12 78 40 39 3.9-8.5 3364/9175=18...(7) HG3 LYS 61 - HD2 PRO 98 far 0 89 0 - 5.8-11.3 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 6.4-9.7 Violated in 3 structures by 0.02 A. Peak 9133 from cnoeabs.peaks (0.86, 3.42, 50.25 ppm; 3.12 A): 5 out of 6 assignments used, quality = 1.00: QD2 LEU 97 + HD2 PRO 98 OK 92 92 100 100 1.6-4.6 9123/1.8=57, 9125=50...(35) QD1 ILE 101 + HD2 PRO 98 OK 73 73 100 100 2.4-4.3 9175=52, 9173/1.8=35...(50) QD1 LEU 97 + HD2 PRO 98 OK 55 85 65 100 2.7-5.0 2.1/9125=40, ~9123=35...(38) QG2 ILE 101 + HD2 PRO 98 OK 48 81 60 100 3.7-5.9 3.1/9175=43, 3.2/9138=22...(49) QD1 LEU 64 + HD2 PRO 98 OK 36 100 45 81 3.2-7.9 3.2/9131=33, 9125=18...(16) QG2 ILE 56 - HD2 PRO 98 far 0 100 0 - 6.5-8.7 Violated in 5 structures by 0.04 A. Peak 9134 from cnoeabs.peaks (1.61, 3.90, 50.25 ppm; 4.56 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 97 + HD3 PRO 98 OK 99 99 100 100 1.1-4.8 4.8=86, 1.8/9107=84...(47) HB3 LEU 64 + HD3 PRO 98 OK 88 100 90 98 4.3-6.8 9131/1.8=83...(14) HD2 LYS 24 - HD3 PRO 98 poor 18 89 20 - 2.9-17.6 HD3 LYS 61 - HD3 PRO 98 poor 17 87 20 - 4.4-9.8 HD2 LYS 61 - HD3 PRO 98 far 9 87 10 - 5.3-9.1 HG LEU 108 - HD3 PRO 98 far 0 100 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 9135 from cnoeabs.peaks (1.49, 3.90, 50.25 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 1.9-5.0 2.1/9173=100, 9171=98...(40) HG3 PRO 57 - HD3 PRO 98 far 11 71 15 - 6.1-9.3 HB3 LEU 29 - HD3 PRO 98 far 0 99 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 9136 from cnoeabs.peaks (1.25, 3.90, 50.25 ppm; 4.14 A): 3 out of 7 assignments used, quality = 1.00: HB3 LEU 97 + HD3 PRO 98 OK 100 100 100 100 1.3-5.0 9107=88, 9108/1.8=78...(43) HG12 ILE 101 + HD3 PRO 98 OK 51 78 65 100 1.9-6.2 2.1/9173=85, ~9175=61...(38) QB ALA 104 + HD3 PRO 98 OK 38 63 85 71 3.3-6.3 10198/9171=20...(11) QG2 THR 99 - HD3 PRO 98 far 15 99 15 - 4.5-7.3 HG2 LYS 61 - HD3 PRO 98 far 10 96 10 - 5.3-10.2 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 6.5-9.7 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.8-10.1 Violated in 4 structures by 0.02 A. Peak 9137 from cnoeabs.peaks (0.85, 3.90, 50.25 ppm; 3.24 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 97 + HD3 PRO 98 OK 98 98 100 100 1.8-4.4 9123=96, 9133/1.8=47...(33) QD1 LEU 97 + HD3 PRO 98 OK 46 71 65 100 2.8-5.2 2.1/9123=64, 3.7/3233=36...(34) QG2 ILE 101 + HD3 PRO 98 OK 42 65 65 100 3.1-6.1 3.1/9173=44, ~9175=25...(50) QD1 LEU 64 - HD3 PRO 98 poor 20 100 20 - 4.1-8.5 QG2 ILE 56 - HD3 PRO 98 far 0 97 0 - 6.6-8.9 Violated in 8 structures by 0.10 A. Peak 9138 from cnoeabs.peaks (1.51, 3.42, 50.25 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.73: HG13 ILE 101 + HD2 PRO 98 OK 73 73 100 100 2.0-5.9 2.1/9175=98, ~9173=79...(39) HG3 PRO 57 - HD2 PRO 98 far 15 100 15 - 6.4-10.2 HG2 LYS 93 - HD2 PRO 98 far 5 95 5 - 6.4-13.2 HB2 LEU 29 - HD2 PRO 98 far 0 97 0 - 8.5-16.3 HB3 LEU 29 - HD2 PRO 98 far 0 65 0 - 8.9-14.7 Violated in 2 structures by 0.07 A. Peak 9141 from cnoeabs.peaks (1.49, 2.35, 32.00 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HB2 PRO 98 OK 100 100 100 100 1.4-4.9 10136=77, 9171/3.0=64...(42) HG3 PRO 57 - HB2 PRO 98 far 0 71 0 - 7.8-12.6 Violated in 1 structures by 0.00 A. Peak 9142 from cnoeabs.peaks (0.87, 2.04, 27.30 ppm; 3.60 A): 8 out of 12 assignments used, quality = 1.00: QD1 ILE 101 + HG2 PRO 98 OK 95 95 100 100 1.6-4.5 9175/2.3=66, 9173/2.3=61...(62) QG2 ILE 101 + HG2 PRO 98 OK 88 97 90 100 1.9-5.4 10535=48, 10535/1.8=35...(63) QD1 ILE 101 + HG3 PRO 98 OK 78 78 100 100 1.7-4.8 9175/2.3=66, 9173/2.3=61...(62) QG2 ILE 101 + HG3 PRO 98 OK 73 82 90 100 2.0-5.5 10535=47, 10535/1.8=36...(62) QD2 LEU 97 + HG2 PRO 98 OK 65 68 95 100 2.5-5.9 9133/2.3=46, 8304/2.3=44...(39) QD2 LEU 97 + HG3 PRO 98 OK 47 53 90 100 2.3-6.1 9133/2.3=46, 8304/2.3=44...(39) QD1 LEU 97 + HG2 PRO 98 OK 44 99 45 100 3.2-6.7 9117/2.3=48, 9115/2.3=47...(46) QD1 LEU 97 + HG3 PRO 98 OK 25 83 30 100 3.1-6.8 9117/2.3=48, 9115/2.3=47...(44) QD1 LEU 64 - HG2 PRO 98 far 14 95 15 - 4.6-10.1 QD1 LEU 64 - HG3 PRO 98 far 12 78 15 - 4.0-9.8 QG2 ILE 56 - HG3 PRO 98 far 0 84 0 - 6.7-10.4 QG2 ILE 56 - HG2 PRO 98 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 9143 from cnoeabs.peaks (1.25, 2.04, 27.30 ppm; 4.23 A): 8 out of 14 assignments used, quality = 1.00: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 1.1-4.4 ~9175=55, ~9173=52...(49) HB3 LEU 97 + HG2 PRO 98 OK 75 100 75 100 3.2-6.7 9108/2.3=73, 9107/2.3=68...(53) HG12 ILE 101 + HG3 PRO 98 OK 62 62 100 100 2.0-4.6 ~9175=55, ~9173=52...(48) HB3 LEU 97 + HG3 PRO 98 OK 56 86 65 100 3.6-7.1 9108/2.3=73, 9107/2.3=68...(52) QB ALA 104 + HG2 PRO 98 OK 36 63 85 68 1.6-6.2 10127/10534=18...(15) QG2 THR 99 + HG2 PRO 98 OK 33 99 35 96 3.0-7.2 9156/3.8=60, 9151/2.3=55...(13) QG2 THR 99 + HG3 PRO 98 OK 28 85 35 95 4.2-7.5 9156/3.8=60, 9151/2.3=55...(13) QB ALA 104 + HG3 PRO 98 OK 24 48 80 62 3.0-6.9 9136/2.3=14...(16) HG3 LYS 61 - HG2 PRO 98 far 10 99 10 - 5.2-10.9 QG2 THR 102 - HG2 PRO 98 poor 9 92 30 34 4.8-8.4 9191/10535=13...(4) QG2 THR 102 - HG3 PRO 98 poor 8 75 40 28 5.3-9.3 9191/10535=12...(4) HG2 LYS 61 - HG3 PRO 98 far 8 79 10 - 4.1-9.1 HG2 LYS 61 - HG2 PRO 98 lone 3 96 30 12 3.8-10.4 8334/8324=8, 1684/2.3=1 HG3 LYS 61 - HG3 PRO 98 far 0 85 0 - 5.8-10.0 Violated in 0 structures by 0.00 A. Peak 9144 from cnoeabs.peaks (1.32, 2.04, 27.30 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 1.6-4.5 9145/2.3=73, 9146/2.3=56...(22) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.6-4.3 9145/2.3=73, 9146/2.3=56...(24) HG3 LYS 24 - HG3 PRO 98 far 7 68 10 - 5.3-19.7 HG3 LYS 24 - HG2 PRO 98 far 4 85 5 - 5.4-19.2 Violated in 0 structures by 0.00 A. Peak 9145 from cnoeabs.peaks (1.33, 3.42, 50.25 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 60 + HD2 PRO 98 OK 96 97 100 100 1.7-4.1 8313=82, 10177/9175=65...(18) HG3 LYS 24 - HD2 PRO 98 far 11 76 15 - 3.8-17.6 Violated in 3 structures by 0.02 A. Peak 9146 from cnoeabs.peaks (1.31, 3.90, 50.25 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.68: QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 1.6-3.8 10177/9173=78...(17) HG3 LYS 24 - HD3 PRO 98 lone 1 99 25 3 4.4-17.6 11373/3246=2 HG13 ILE 58 - HD3 PRO 98 far 0 78 0 - 8.1-10.6 HG12 ILE 58 - HD3 PRO 98 far 0 65 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 9151 from cnoeabs.peaks (2.35, 1.26, 21.65 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 98 + QG2 THR 99 OK 100 100 100 100 2.7-5.7 2.3/9156=100...(17) HG3 MET 11 - QG2 THR 99 poor 19 63 30 - 3.5-18.7 Violated in 0 structures by 0.00 A. Peak 9152 from cnoeabs.peaks (1.88, 1.26, 21.65 ppm; 3.96 A): 2 out of 7 assignments used, quality = 0.61: HB3 LYS 93 + QG2 THR 99 OK 39 99 50 78 2.8-8.2 3.4/9154=27...(8) HB3 ARG 89 + QG2 THR 99 OK 37 92 50 80 3.6-10.0 2.8/9154=39, 3.0/8949=31...(6) HB ILE 101 - QG2 THR 99 far 0 90 0 - 5.5-8.0 QE MET 68 - QG2 THR 99 far 0 78 0 - 7.1-12.5 HB2 LYS 24 - QG2 THR 99 far 0 92 0 - 7.6-19.2 HB3 GLU 28 - QG2 THR 99 far 0 63 0 - 8.9-18.9 HB3 LEU 69 - QG2 THR 99 far 0 83 0 - 9.9-15.3 Violated in 13 structures by 0.72 A. Peak 9153 from cnoeabs.peaks (1.99, 1.26, 21.65 ppm; 3.68 A): 0 out of 4 assignments used, quality = 0.00: QE MET 11 - QG2 THR 99 far 10 96 10 - 2.9-13.4 QE MET 59 - QG2 THR 99 far 5 100 5 - 4.1-9.5 HB3 GLU 90 - QG2 THR 99 far 5 92 5 - 4.1-11.0 HB3 MET 11 - QG2 THR 99 far 3 63 5 - 4.3-18.2 Violated in 19 structures by 2.02 A. Peak 9154 from cnoeabs.peaks (1.67, 1.26, 21.65 ppm; 3.45 A): 2 out of 7 assignments used, quality = 0.38: HG2 ARG 89 + QG2 THR 99 OK 22 100 35 63 3.8-11.2 2.8/9152=23...(6) HD2 LYS 93 + QG2 THR 99 OK 21 99 35 60 1.9-10.5 3.0/10116=24...(5) HD3 LYS 93 - QG2 THR 99 poor 12 83 25 58 2.5-10.2 3.0/10116=24...(5) HG LEU 97 - QG2 THR 99 far 9 95 10 - 3.8-7.9 HB2 LEU 95 - QG2 THR 99 far 0 100 0 - 8.6-10.8 HB2 PRO 57 - QG2 THR 99 far 0 81 0 - 9.5-14.3 HB2 MET 68 - QG2 THR 99 far 0 98 0 - 10.0-13.3 Violated in 15 structures by 1.17 A. Peak 9155 from cnoeabs.peaks (0.88, 1.26, 21.65 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.56: QD1 LEU 97 + QG2 THR 99 OK 40 100 50 80 3.4-7.4 2.1/3219=23, 9113/2.1=21...(13) QD1 ILE 101 + QG2 THR 99 OK 27 100 35 77 3.5-7.6 3360/10153=20...(15) QG2 ILE 101 - QG2 THR 99 far 15 100 15 - 4.5-7.1 QD1 LEU 64 - QG2 THR 99 far 0 81 0 - 7.2-9.9 QG1 VAL 63 - QG2 THR 99 far 0 68 0 - 8.5-12.2 QG2 ILE 56 - QG2 THR 99 far 0 92 0 - 9.9-11.9 Violated in 16 structures by 0.85 A. Peak 9156 from cnoeabs.peaks (4.55, 1.26, 21.65 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.97: HA PRO 98 + QG2 THR 99 OK 97 100 100 97 3.1-4.7 3257/3300=58...(14) HA LEU 97 - QG2 THR 99 far 10 100 10 - 4.5-7.5 HA MET 59 - QG2 THR 99 far 0 96 0 - 6.2-10.2 HA GLU 28 - QG2 THR 99 far 0 100 0 - 9.3-18.0 Violated in 17 structures by 0.55 A. Peak 9158 from cnoeabs.peaks (4.53, 4.10, 62.91 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.92: HA PRO 98 + HA THR 99 OK 92 92 100 100 4.3-5.4 3257/3.0=72...(19) HA TYR 115 - HA PRO 52 poor 15 73 75 27 4.1-6.1 10696/10694=19...(4) HA LEU 97 - HA THR 99 far 8 83 10 - 5.5-7.2 HA MET 59 - HA THR 99 far 0 63 0 - 6.7-10.3 Violated in 20 structures by 0.48 A. Peak 9159 from cnoeabs.peaks (4.56, 4.27, 68.69 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.85: HA PRO 98 + HB THR 99 OK 85 96 90 99 4.3-5.7 9156/2.1=75...(17) HA LEU 97 - HB THR 99 far 5 99 5 - 5.1-8.4 HA MET 59 - HB THR 99 far 0 100 0 - 8.4-12.0 Violated in 20 structures by 0.65 A. Peak 9161 from cnoeabs.peaks (1.25, 4.30, 57.98 ppm; 4.43 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 99 + HA SER 100 OK 99 100 100 100 2.8-4.2 10118/3.0=82...(9) HG12 ILE 101 + HA SER 100 OK 30 76 40 98 5.1-7.1 4.7/7184=55, 3.2/9162=42...(22) QB ALA 104 + HA SER 100 OK 29 65 80 56 3.5-7.0 10193/7184=22...(8) QG2 THR 102 - HA SER 100 far 5 93 5 - 5.6-7.6 HB3 LEU 97 - HA SER 100 far 0 100 0 - 7.1-11.5 HG2 LYS 61 - HA SER 100 far 0 97 0 - 7.9-15.1 HG3 LYS 61 - HA SER 100 far 0 100 0 - 8.9-15.6 Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (0.89, 4.30, 57.98 ppm; 5.39 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 101 + HA SER 100 OK 98 98 100 100 4.7-6.1 3336/7184=86, ~9166=61...(23) QD1 ILE 101 + HA SER 100 OK 75 99 75 100 4.0-7.0 3360/7184=86...(26) QD1 LEU 97 - HA SER 100 poor 19 97 20 - 5.2-9.4 Violated in 3 structures by 0.02 A. Peak 9163 from cnoeabs.peaks (1.94, 3.83, 62.85 ppm; 6.37 A): 1 out of 8 assignments used, quality = 0.28: HB3 PRO 98 + HB2 SER 100 OK 28 92 100 31 4.1-6.8 4.2/11676=20...(3) HB3 MET 11 - HB2 SER 100 far 10 68 15 - 4.7-22.7 HG2 PRO 12 - HB2 SER 100 far 10 97 10 - 5.1-20.1 HG3 PRO 12 - HB2 SER 100 far 9 95 10 - 3.9-21.1 HB2 GLN 62 - HB2 SER 100 far 5 97 5 - 7.5-14.3 HB2 MET 59 - HB2 SER 100 far 4 89 5 - 7.6-11.8 HB2 LYS 61 - HB2 SER 100 far 4 81 5 - 7.4-13.2 HB2 ARG 89 - HB2 SER 100 far 0 100 0 - 8.8-14.6 Violated in 8 structures by 0.12 A. Peak 9164 from cnoeabs.peaks (1.25, 3.83, 62.85 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: QG2 THR 99 + HB2 SER 100 OK 100 100 100 100 2.4-4.4 10159/1.8=99...(9) HG12 ILE 101 + HB2 SER 100 OK 76 76 100 100 4.9-8.0 3344/4.5=63, 2.1/9165=56...(19) QG2 THR 102 + HB2 SER 100 OK 67 93 90 79 7.0-8.5 4.0/10156=70...(4) QB ALA 104 + HB2 SER 100 OK 54 65 100 83 5.2-8.0 10193/4.5=41...(10) HG3 LYS 61 - HB2 SER 100 far 10 100 10 - 6.7-15.5 HB3 LEU 97 - HB2 SER 100 far 5 100 5 - 7.6-12.3 HG2 LYS 61 - HB2 SER 100 lone 1 97 30 3 5.9-14.5 Violated in 0 structures by 0.00 A. Peak 9165 from cnoeabs.peaks (0.90, 3.83, 62.85 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.80: QD1 ILE 101 + HB2 SER 100 OK 61 89 70 99 4.0-7.9 3360/4.5=55...(21) QG2 ILE 101 + HB2 SER 100 OK 49 83 60 98 3.4-7.1 3336/4.5=51...(20) QD1 LEU 97 - HB2 SER 100 poor 16 78 20 - 5.2-9.4 Violated in 10 structures by 0.36 A. Peak 9168 from cnoeabs.peaks (3.84, 1.90, 37.21 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.3-5.5 2.1/9199=76, ~10198=76...(26) HB2 SER 100 + HB ILE 101 OK 86 96 90 100 5.1-7.4 4.5/7188=89, 4.1/9166=62...(18) Violated in 0 structures by 0.00 A. Peak 9169 from cnoeabs.peaks (3.84, 0.88, 17.37 ppm; 3.41 A): 2 out of 7 assignments used, quality = 0.86: HA ALA 104 + QG2 ILE 101 OK 80 100 80 100 1.8-5.1 2.1/10181=62, 10199=34...(31) HB2 SER 100 + QG2 ILE 101 OK 29 99 35 85 3.4-7.1 4.5/3336=31...(19) HA LEU 66 - QG2 ILE 56 poor 15 40 50 77 4.0-7.4 1907/9864=27...(12) HA ALA 104 - QG2 ILE 56 far 0 49 0 - 7.8-10.2 HA MET 68 - QG2 ILE 56 far 0 48 0 - 7.9-12.0 HA THR 110 - QG2 ILE 56 far 0 27 0 - 9.0-11.1 HA THR 110 - QG2 ILE 101 far 0 68 0 - 9.7-13.6 Violated in 8 structures by 0.07 A. Peak 9171 from cnoeabs.peaks (3.89, 1.49, 26.96 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 98 + HG13 ILE 101 OK 97 97 100 100 1.9-5.0 9173/2.1=97, ~9175=80...(40) Violated in 1 structures by 0.00 A. Peak 9172 from cnoeabs.peaks (4.55, 0.89, 13.44 ppm; 3.56 A): 3 out of 4 assignments used, quality = 0.96: HA MET 59 + QD1 ILE 101 OK 81 98 85 97 1.6-5.6 10140/3.1=25...(38) HA PRO 98 + QD1 ILE 101 OK 60 100 60 100 3.2-6.5 9156/9155=51...(38) HA LEU 97 + QD1 ILE 101 OK 54 100 55 98 3.7-5.9 3231/9175=48...(32) HA GLU 28 - QD1 ILE 101 far 0 100 0 - 9.2-17.0 Violated in 4 structures by 0.06 A. Peak 9173 from cnoeabs.peaks (3.90, 0.89, 13.44 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + QD1 ILE 101 OK 100 100 100 100 2.6-4.3 1.8/9175=78, 2.3/9180=45...(52) HA TYR 112 - QD1 ILE 101 far 0 90 0 - 9.1-11.7 Violated in 10 structures by 0.22 A. Peak 9175 from cnoeabs.peaks (3.43, 0.89, 13.44 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 2.4-4.3 1.8/9173=63...(52) HB3 TYR 112 - QD1 ILE 101 far 0 78 0 - 8.7-11.1 Violated in 14 structures by 0.31 A. Peak 9179 from cnoeabs.peaks (4.00, 0.89, 13.44 ppm; 4.08 A): 3 out of 5 assignments used, quality = 0.88: HB THR 107 + QD1 ILE 101 OK 72 90 85 93 2.8-6.6 9203/10129=37...(25) HB2 SER 103 + QD1 ILE 101 OK 38 97 60 66 3.5-7.3 4.1/10541=20...(14) HB3 SER 100 + QD1 ILE 101 OK 33 97 35 97 4.3-8.0 10159/9155=54...(20) HA VAL 63 - QD1 ILE 101 far 0 71 0 - 5.7-9.8 HA LEU 69 - QD1 ILE 101 far 0 100 0 - 7.9-11.0 Violated in 6 structures by 0.04 A. Peak 9180 from cnoeabs.peaks (2.03, 0.89, 13.44 ppm; 3.12 A): 2 out of 5 assignments used, quality = 0.94: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 1.6-4.5 2.3/9175=56, 2.3/9173=51...(62) HG3 PRO 98 + QD1 ILE 101 OK 54 57 95 100 1.7-4.8 2.3/9175=56, 2.3/9173=51...(60) QE MET 11 - QD1 ILE 101 far 10 68 15 - 3.1-11.3 HB3 GLU 90 - QD1 ILE 101 far 0 76 0 - 7.1-14.6 HB2 GLU 90 - QD1 ILE 101 far 0 100 0 - 7.2-13.9 Violated in 4 structures by 0.07 A. Peak 9181 from cnoeabs.peaks (2.38, 0.89, 13.44 ppm; 3.49 A): 2 out of 6 assignments used, quality = 1.00: HG2 MET 59 + QD1 ILE 101 OK 97 100 100 97 1.6-4.7 10413/10177=25...(47) HG3 MET 59 + QD1 ILE 101 OK 86 99 90 96 1.9-5.7 3.0/3362=23...(47) HG3 MET 11 - QD1 ILE 101 far 15 100 15 - 4.3-16.9 HB ILE 91 - QD1 ILE 101 far 0 99 0 - 5.8-10.4 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 9.5-15.3 HG3 GLN 25 - QD1 ILE 101 far 0 81 0 - 9.7-16.7 Violated in 8 structures by 0.14 A. Peak 9183 from cnoeabs.peaks (2.05, 1.23, 26.96 ppm; 3.78 A): 3 out of 10 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 1.1-4.4 ~9175=44, ~9173=42...(48) HG3 PRO 98 + HG12 ILE 101 OK 99 99 100 100 2.0-4.6 ~9175=44, ~9173=42...(48) HG2 GLU 122 + HD3 LYS 123 OK 25 39 65 100 3.4-5.8 9469/3.0=41, ~9468=32...(37) HB3 LYS 34 - HD3 LYS 123 far 0 57 0 - 5.3-21.6 HB3 GLN 62 - HG12 ILE 101 far 0 85 0 - 5.6-12.9 HB3 LYS 61 - HG12 ILE 101 far 0 73 0 - 7.1-13.2 HD2 ARG 49 - HD3 LYS 123 far 0 52 0 - 7.7-15.5 HA ARG 35 - HD3 LYS 123 far 0 70 0 - 8.0-18.3 HB2 PRO 129 - HD3 LYS 123 far 0 41 0 - 8.2-15.2 HB2 PRO 33 - HD3 LYS 123 far 0 68 0 - 9.2-26.0 Violated in 0 structures by 0.00 A. Peak 9184 from cnoeabs.peaks (3.43, 1.23, 26.96 ppm; 5.55 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 2.9-6.2 9175/2.1=100...(40) HA LEU 42 - HD3 LYS 123 far 9 57 15 - 5.7-9.7 HB2 TYR 117 - HD3 LYS 123 far 0 52 0 - 9.9-13.8 Violated in 3 structures by 0.06 A. Peak 9186 from cnoeabs.peaks (2.37, 0.88, 17.37 ppm; 4.41 A): 3 out of 14 assignments used, quality = 0.98: HG2 MET 59 + QG2 ILE 101 OK 83 98 85 100 2.5-6.5 9181/3.1=40...(48) HG3 MET 59 + QG2 ILE 101 OK 75 95 80 100 2.0-7.0 9181/3.1=35...(49) HB2 PRO 98 + QG2 ILE 101 OK 62 65 95 100 1.4-6.5 2.3/10535=44...(55) HG2 MET 59 - QG2 ILE 56 poor 18 45 40 - 4.6-8.4 HG2 GLN 25 - QG2 ILE 56 poor 17 42 40 - 3.0-8.8 HG3 GLN 25 - QG2 ILE 56 poor 13 26 50 - 2.4-10.0 HG3 MET 59 - QG2 ILE 56 poor 9 42 55 38 3.7-7.8 8374/1846=10, 4.7/8297=7...(12) HG3 MET 11 - QG2 ILE 101 lone 0 100 30 1 4.2-18.9 HB2 PRO 98 - QG2 ILE 56 far 0 26 0 - 7.9-11.6 HG2 MET 46 - QG2 ILE 56 far 0 41 0 - 8.3-11.9 HB ILE 91 - QG2 ILE 101 far 0 95 0 - 8.5-11.7 HB ILE 91 - QG2 ILE 56 far 0 42 0 - 9.3-11.7 HG3 MET 11 - QG2 ILE 56 far 0 49 0 - 9.7-16.6 HG3 GLU 37 - QG2 ILE 56 far 0 45 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 9187 from cnoeabs.peaks (2.38, 4.21, 60.96 ppm; 4.97 A): 5 out of 10 assignments used, quality = 0.97: HG2 MET 46 + HA PHE 43 OK 74 75 100 99 1.7-3.1 3.0/971=52, 3.3/10486=44...(24) HG2 MET 46 + HA PHE 45 OK 59 98 65 93 5.1-7.1 1066/3.6=49, ~8172=48...(13) HB2 GLN 47 + HA PHE 45 OK 41 70 65 90 5.4-7.2 4.7/6431=55, 1099/4.9=31...(12) HG2 MET 59 + HA ILE 101 OK 34 100 35 99 5.3-10.1 9181/3361=46...(33) HB2 GLN 47 + HA PHE 43 OK 29 49 90 67 3.3-7.0 1099/4.8=32, 4.0/6394=23...(9) HG3 MET 59 - HA ILE 101 poor 20 100 20 - 5.2-10.8 HG3 MET 11 - HA ILE 101 far 15 99 15 - 2.9-22.3 HE2 LYS 123 - HA PHE 45 far 3 55 5 - 6.2-13.1 HE2 LYS 123 - HA PHE 43 far 0 37 0 - 9.0-13.6 HG3 GLN 25 - HA PHE 43 far 0 58 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 9189 from cnoeabs.peaks (0.89, 4.21, 63.05 ppm; 4.05 A): 2 out of 3 assignments used, quality = 0.91: QG2 ILE 101 + HA THR 102 OK 82 98 85 98 3.5-5.8 3343/3.0=43, 9190/3.0=30...(26) QD1 ILE 101 + HA THR 102 OK 53 99 55 96 4.6-6.5 10172/3.0=28...(20) QD1 LEU 97 - HA THR 102 far 0 97 0 - 5.8-12.6 Violated in 12 structures by 0.22 A. Peak 9190 from cnoeabs.peaks (0.88, 4.23, 69.08 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.99: QG2 ILE 101 + HB THR 102 OK 99 100 100 99 4.0-6.0 3343/3.9=45, 9191/2.1=43...(23) QD1 ILE 101 + HB THR 102 OK 53 100 55 97 4.2-7.3 9191/2.1=40...(20) QD1 LEU 97 - HB THR 102 far 0 100 0 - 7.4-13.0 QD1 LEU 64 - HB THR 102 far 0 78 0 - 9.6-14.2 Violated in 8 structures by 0.17 A. Peak 9191 from cnoeabs.peaks (0.88, 1.27, 22.25 ppm; 4.20 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 101 + QG2 THR 102 OK 96 100 100 96 1.9-4.7 9190/2.1=40...(19) QD1 ILE 101 + QG2 THR 102 OK 89 100 95 94 2.2-5.9 3.2/10176=26...(20) QD1 LEU 97 - QG2 THR 102 far 10 100 10 - 4.7-10.0 QD1 LEU 64 - QG2 THR 102 far 0 78 0 - 6.6-10.6 QG2 ILE 56 - QG2 THR 102 far 0 90 0 - 7.6-12.6 QG1 VAL 63 - QG2 THR 102 far 0 71 0 - 8.6-14.2 QG1 VAL 53 - QG2 THR 102 far 0 73 0 - 8.8-16.6 QG2 ILE 136 - QG2 THR 102 far 0 100 0 - 9.0-13.3 QG2 ILE 83 - QG2 THR 102 far 0 68 0 - 9.4-12.8 Violated in 1 structures by 0.00 A. Peak 9194 from cnoeabs.peaks (1.15, 3.84, 54.97 ppm; 3.96 A): 2 out of 10 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 100 100 100 100 3.1-4.5 9197/2.1=92, 10084=76...(21) HB2 LEU 72 + HA MET 68 OK 47 74 65 99 3.3-6.4 3.4/9874=34, 3.2/2142=32...(38) QD1 LEU 69 - HA MET 68 poor 18 74 25 - 4.7-7.1 QD1 LEU 26 - HA MET 68 poor 10 48 20 - 3.4-7.6 QD1 LEU 69 - HA ALA 104 far 0 92 0 - 6.1-9.9 HG LEU 64 - HA ALA 104 far 0 95 0 - 7.0-9.3 HG LEU 64 - HA MET 68 far 0 77 0 - 7.6-11.0 QG2 THR 92 - HA MET 68 far 0 86 0 - 7.6-10.4 HG2 LYS 76 - HA MET 68 far 0 77 0 - 8.1-10.3 QD1 LEU 26 - HA ALA 104 far 0 63 0 - 9.6-14.6 Violated in 5 structures by 0.02 A. Peak 9195 from cnoeabs.peaks (0.88, 1.28, 18.55 ppm; 2.66 A): 4 out of 8 assignments used, quality = 1.00: QG2 ILE 101 + QB ALA 104 OK 96 99 100 97 1.7-4.1 10181=59, 2.1/9199=33...(28) QD1 ILE 101 + QB ALA 104 OK 89 97 95 97 1.5-4.2 10129=40, 2.1/10198=39...(33) QD1 LEU 97 + QB ALA 104 OK 80 100 90 90 1.5-5.2 9130/9197=29...(30) QD2 LEU 97 + QB ALA 104 OK 39 60 95 68 1.6-4.7 9027/9197=17...(25) QD1 LEU 64 - QB ALA 104 poor 18 90 20 - 3.7-7.7 QG2 ILE 56 - QB ALA 104 far 0 97 0 - 7.5-9.1 QG2 ILE 83 - QB ALA 104 far 0 83 0 - 8.4-10.7 QG2 ILE 136 - QB ALA 104 far 0 99 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 9196 from cnoeabs.peaks (0.74, 1.28, 18.55 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + QB ALA 104 OK 99 100 100 99 1.9-4.3 10231=78, 9028/9197=30...(23) QD2 LEU 108 + QB ALA 104 OK 79 92 90 95 1.9-4.9 2.1/10231=55...(23) QD2 LEU 72 - QB ALA 104 far 0 90 0 - 6.6-10.3 QG2 VAL 73 - QB ALA 104 far 0 97 0 - 6.9-8.2 QD1 LEU 72 - QB ALA 104 far 0 96 0 - 7.7-10.6 QD1 ILE 136 - QB ALA 104 far 0 97 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 9197 from cnoeabs.peaks (1.16, 1.28, 18.55 ppm; 2.73 A): 1 out of 7 assignments used, quality = 0.98: QG2 THR 92 + QB ALA 104 OK 98 100 100 99 1.6-2.9 10088=72, 10084/2.1=29...(28) HB3 LEU 108 - QB ALA 104 far 7 65 10 - 3.5-6.2 QD1 LEU 69 - QB ALA 104 far 0 99 0 - 5.3-8.4 HG LEU 64 - QB ALA 104 far 0 81 0 - 6.3-8.4 QD1 LEU 26 - QB ALA 104 far 0 83 0 - 8.3-12.8 HB2 LEU 72 - QB ALA 104 far 0 99 0 - 8.4-10.8 QG2 THR 18 - QB ALA 104 far 0 83 0 - 8.9-18.7 Violated in 2 structures by 0.01 A. Peak 9198 from cnoeabs.peaks (3.10, 1.28, 18.55 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 105 + QB ALA 104 OK 97 97 100 100 3.6-3.8 2.1/9222=91, 2.9/7227=84...(19) HB3 ASN 96 - QB ALA 104 far 14 95 15 - 2.2-10.2 HD3 ARG 145 - QB ALA 104 far 0 85 0 - 5.9-22.8 HB3 PHE 106 - QB ALA 104 far 0 71 0 - 6.7-7.2 HB3 HIS 10 - QB ALA 104 far 0 100 0 - 7.0-22.2 HD2 ARG 145 - QB ALA 104 far 0 87 0 - 7.1-22.0 HD2 ARG 109 - QB ALA 104 far 0 92 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 9199 from cnoeabs.peaks (1.90, 1.28, 18.55 ppm; 3.23 A): 2 out of 14 assignments used, quality = 0.92: HB ILE 101 + QB ALA 104 OK 89 100 90 99 1.8-5.5 10176=60, 2.1/10181=50...(26) HB2 MET 59 + QB ALA 104 OK 28 87 45 71 3.2-7.9 4.2/9200=34...(13) HB3 ARG 89 - QB ALA 104 far 5 100 5 - 4.7-6.8 HB3 LYS 93 - QB ALA 104 far 0 97 0 - 5.6-9.0 HG3 PRO 12 - QB ALA 104 far 0 78 0 - 5.7-15.8 HB2 GLN 62 - QB ALA 104 far 0 71 0 - 5.7-11.0 HB2 LYS 86 - QB ALA 104 far 0 92 0 - 5.8-8.5 HB2 LYS 24 - QB ALA 104 far 0 100 0 - 6.6-17.0 HG2 PRO 12 - QB ALA 104 far 0 71 0 - 6.6-15.1 HB3 LEU 69 - QB ALA 104 far 0 100 0 - 6.7-9.9 HB3 GLN 111 - QB ALA 104 far 0 100 0 - 7.7-9.7 HG13 ILE 83 - QB ALA 104 far 0 95 0 - 8.6-10.8 HB2 ARG 144 - QB ALA 104 far 0 60 0 - 8.9-22.1 QE MET 68 - QB ALA 104 far 0 99 0 - 8.9-10.9 Violated in 7 structures by 0.30 A. Peak 9200 from cnoeabs.peaks (1.99, 1.28, 18.55 ppm; 3.18 A): 1 out of 7 assignments used, quality = 0.93: QE MET 59 + QB ALA 104 OK 93 100 95 98 1.6-5.2 10566=56, 10402/2.1=54...(20) QE MET 11 - QB ALA 104 far 5 93 5 - 4.3-13.7 HB2 GLN 111 - QB ALA 104 far 0 98 0 - 7.1-9.2 HB3 MET 11 - QB ALA 104 far 0 68 0 - 7.8-17.6 HB3 GLU 90 - QB ALA 104 far 0 89 0 - 7.9-10.2 QE MET 113 - QB ALA 104 far 0 100 0 - 8.6-12.2 HB VAL 63 - QB ALA 104 far 0 100 0 - 9.0-12.2 Violated in 6 structures by 0.31 A. Peak 9201 from cnoeabs.peaks (1.62, 1.28, 18.55 ppm; 3.69 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 108 + QB ALA 104 OK 96 98 100 98 3.6-5.0 2.1/10231=73...(19) HB2 LEU 97 + QB ALA 104 OK 79 97 85 96 1.4-6.7 10128/9197=43...(29) HB3 LEU 64 - QB ALA 104 far 15 100 15 - 4.1-7.0 HD2 LYS 24 - QB ALA 104 far 0 96 0 - 6.6-18.6 HD2 LYS 61 - QB ALA 104 far 0 76 0 - 7.7-11.9 HD3 LYS 61 - QB ALA 104 far 0 76 0 - 8.2-12.1 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 8.7-10.6 Violated in 12 structures by 0.19 A. Peak 9202 from cnoeabs.peaks (2.38, 1.28, 18.55 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 59 + QB ALA 104 OK 100 100 100 100 1.7-5.8 3.4/9200=100, ~10402=88...(22) HG3 MET 59 + QB ALA 104 OK 99 99 100 100 2.5-7.3 3.4/9200=100, ~10402=88...(22) HB ILE 91 + QB ALA 104 OK 96 99 100 97 5.2-7.1 7069/10104=81...(8) HG3 MET 11 - QB ALA 104 lone 1 100 30 2 6.2-18.8 HG2 GLN 25 - QB ALA 104 far 0 99 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 9203 from cnoeabs.peaks (4.01, 1.28, 18.55 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.99: HB THR 107 + QB ALA 104 OK 99 100 100 100 3.6-5.0 3453/2.1=74...(17) HB2 SER 103 - QB ALA 104 far 15 100 15 - 5.2-5.8 HB3 SER 100 - QB ALA 104 far 10 100 10 - 4.9-7.4 HA VAL 63 - QB ALA 104 far 0 96 0 - 7.1-10.4 HA LEU 69 - QB ALA 104 far 0 90 0 - 7.8-8.8 HA GLN 25 - QB ALA 104 far 0 60 0 - 8.2-13.7 Violated in 17 structures by 0.37 A. Peak 9204 from cnoeabs.peaks (4.23, 1.28, 18.55 ppm; 3.69 A): 3 out of 5 assignments used, quality = 0.99: HB THR 92 + QB ALA 104 OK 97 97 100 100 1.7-4.5 2.1/9197=89...(28) HA ILE 101 + QB ALA 104 OK 68 81 85 99 4.0-5.9 3.0/9199=49...(25) HA THR 102 + QB ALA 104 OK 30 85 45 78 4.1-7.0 9206/2.9=21, 3.0/7204=19...(13) HA LYS 93 - QB ALA 104 far 0 90 0 - 5.6-8.1 HB THR 102 - QB ALA 104 far 0 100 0 - 5.7-7.9 Violated in 4 structures by 0.02 A. Peak 9205 from cnoeabs.peaks (4.48, 1.28, 18.55 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.83: HA SER 103 + QB ALA 104 OK 83 92 100 90 4.0-4.8 9209/7227=65...(9) HA ASP 13 - QB ALA 104 far 0 98 0 - 8.9-13.9 Violated in 4 structures by 0.01 A. Peak 9210 from cnoeabs.peaks (7.50, 1.12, 17.85 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.92: HD1 TRP 88 + QB ALA 105 OK 92 96 100 97 1.6-3.6 8926=58, 2.6/8922=41...(14) Violated in 2 structures by 0.02 A. Peak 9211 from cnoeabs.peaks (3.30, 1.12, 17.85 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.98: HB2 TRP 88 + QB ALA 105 OK 98 100 100 98 1.7-3.2 1.8/8927=53, 8928=50...(12) HD3 ARG 109 - QB ALA 105 far 15 100 15 - 3.9-8.4 Violated in 0 structures by 0.00 A. Peak 9214 from cnoeabs.peaks (3.96, 1.12, 17.85 ppm; 4.60 A): 3 out of 6 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.6-4.0 3.0/7237=93, 9232=83...(17) HB3 SER 103 + QB ALA 105 OK 43 99 45 97 3.8-7.2 10145/4.7=50...(9) HA LYS 86 + QB ALA 105 OK 40 76 100 53 2.7-4.5 11698/11675=24...(7) HA3 GLY 143 - QB ALA 105 far 0 89 0 - 8.7-17.4 HA2 GLY 143 - QB ALA 105 far 0 78 0 - 9.4-17.2 HA ALA 60 - QB ALA 105 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 9215 from cnoeabs.peaks (4.20, 1.12, 17.85 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.65: HA TRP 88 + QB ALA 105 OK 65 65 100 100 3.9-4.9 3.0/9211=85, 3.0/8927=73...(14) HA THR 102 - QB ALA 105 poor 17 87 20 - 5.1-8.7 HA LYS 85 - QB ALA 105 far 0 65 0 - 6.4-8.6 HA ILE 101 - QB ALA 105 far 0 90 0 - 7.8-9.3 HA LYS 93 - QB ALA 105 far 0 81 0 - 8.4-10.4 HA LEU 64 - QB ALA 105 far 0 68 0 - 9.1-11.0 Violated in 1 structures by 0.01 A. Peak 9219 from cnoeabs.peaks (0.74, 3.11, 55.10 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HA ALA 105 OK 100 100 100 100 1.7-3.2 9260=90, 9221/2.1=48...(25) QD2 LEU 108 + HA ALA 105 OK 92 92 100 100 1.2-4.4 2.1/9260=66...(25) QG2 VAL 73 - HA ALA 105 far 5 97 5 - 5.3-7.6 QD2 LEU 72 - HA ALA 105 far 0 90 0 - 7.5-11.9 QD1 ILE 136 - HA ALA 105 far 0 97 0 - 7.8-11.8 QD1 LEU 72 - HA ALA 105 far 0 96 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 9220 from cnoeabs.peaks (0.90, 1.12, 17.85 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.45: QD1 ILE 101 + QB ALA 105 OK 26 92 35 82 5.0-7.8 10129/9222=37...(13) QG2 ILE 101 + QB ALA 105 OK 25 87 35 82 5.1-7.9 10181/9222=38...(13) QD1 LEU 97 - QB ALA 105 poor 16 83 30 65 4.7-7.6 3226/9222=16...(14) HB2 LEU 108 - QB ALA 105 far 6 63 10 - 5.3-6.6 QG2 ILE 91 - QB ALA 105 far 0 68 0 - 6.1-7.1 QG2 ILE 136 - QB ALA 105 far 0 87 0 - 6.3-11.0 HB2 LEU 64 - QB ALA 105 far 0 87 0 - 8.4-11.0 QG2 VAL 80 - QB ALA 105 far 0 99 0 - 9.7-11.4 QG2 VAL 63 - QB ALA 105 far 0 68 0 - 9.7-13.0 QD2 LEU 29 - QB ALA 105 far 0 93 0 - 9.8-15.7 Violated in 20 structures by 1.26 A. Peak 9221 from cnoeabs.peaks (0.76, 1.12, 17.85 ppm; 3.84 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 108 + QB ALA 105 OK 97 97 100 100 2.9-4.4 9260/2.1=62...(32) QD2 LEU 108 + QB ALA 105 OK 68 68 100 99 2.9-5.3 ~9260=40, 9219/2.1=29...(31) QG2 VAL 73 - QB ALA 105 far 5 100 5 - 5.3-7.3 QD2 LEU 95 - QB ALA 105 far 0 81 0 - 6.6-9.7 QD1 ILE 136 - QB ALA 105 far 0 100 0 - 6.7-10.5 QD1 LEU 79 - QB ALA 105 far 0 71 0 - 6.7-8.6 QD2 LEU 72 - QB ALA 105 far 0 100 0 - 7.4-10.6 QD1 LEU 72 - QB ALA 105 far 0 100 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 9222 from cnoeabs.peaks (1.28, 1.12, 17.85 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.98: QB ALA 104 + QB ALA 105 OK 98 100 100 98 3.3-3.8 7227/7229=60, 4.1=47...(17) QG2 THR 99 - QB ALA 105 far 0 78 0 - 5.3-10.3 HB3 LEU 97 - QB ALA 105 far 0 73 0 - 5.5-10.5 QG2 THR 102 - QB ALA 105 far 0 95 0 - 6.1-7.6 HG LEU 87 - QB ALA 105 far 0 83 0 - 6.2-7.9 HG12 ILE 83 - QB ALA 105 far 0 73 0 - 6.8-8.9 HG LEU 79 - QB ALA 105 far 0 65 0 - 9.4-12.0 HG3 LYS 24 - QB ALA 105 far 0 76 0 - 9.9-21.4 Violated in 20 structures by 0.32 A. Peak 9223 from cnoeabs.peaks (1.62, 3.11, 55.10 ppm; 5.32 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 108 + HA ALA 105 OK 98 98 100 100 1.7-4.6 2.1/9260=92...(25) HB2 LEU 97 + HA ALA 105 OK 28 97 30 98 5.8-11.3 ~9220=61, 10128/9011=61...(17) HB3 LEU 64 - HA ALA 105 far 0 100 0 - 6.9-10.2 HB2 LEU 87 - HA ALA 105 far 0 100 0 - 7.8-9.4 HG3 ARG 144 - HA ALA 105 far 0 100 0 - 9.4-23.0 Violated in 0 structures by 0.00 A. Peak 9228 from cnoeabs.peaks (2.96, 1.12, 17.85 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 100 3.9-5.0 7239/7237=87, 4.7=82...(15) HA VAL 82 - QB ALA 105 far 0 83 0 - 6.1-7.6 HE3 LYS 93 - QB ALA 105 far 0 78 0 - 6.7-13.0 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 7.1-11.2 HE2 LYS 93 - QB ALA 105 far 0 96 0 - 7.6-13.7 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 7.8-11.0 Violated in 16 structures by 0.28 A. Peak 9230 from cnoeabs.peaks (2.09, 7.14, 131.28 ppm; 5.46 A): 3 out of 6 assignments used, quality = 0.70: HG2 PRO 118 + QE PHE 45 OK 38 41 95 97 1.7-7.0 2.3/9426=42, ~11031=41...(15) HG2 GLU 122 + QE PHE 45 OK 34 34 100 100 2.6-5.7 1.8/9445=86, 9444=78...(19) HD2 ARG 49 + QE PHE 45 OK 27 27 100 99 2.0-6.3 ~10667=60, 10665/2.2=57...(15) HB2 PRO 129 - QE PHE 45 poor 15 33 90 49 5.4-8.8 10613/5670=14...(9) HB3 GLU 142 - QD PHE 106 far 10 99 10 - 6.3-13.5 HB VAL 53 - QE PHE 45 far 0 41 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (1.93, 7.14, 131.28 ppm; 6.80 A): 2 out of 14 assignments used, quality = 0.62: HB3 GLU 122 + QE PHE 45 OK 38 38 100 100 3.0-5.0 10322/2.2=96...(19) HB2 PRO 118 + QE PHE 45 OK 38 38 100 100 1.8-8.0 11031/2.2=79...(18) HB2 ARG 140 - QD PHE 106 far 10 99 10 - 6.6-14.9 HB2 MET 59 - QD PHE 106 far 9 94 10 - 7.4-13.9 HB2 LYS 86 - QD PHE 106 lone 7 90 80 10 3.6-9.5 3.0/5639=6, 10762/2.5=2 HB3 LEU 132 - QE PHE 45 far 6 40 15 - 7.8-11.4 HG13 ILE 83 - QD PHE 106 lone 5 87 75 8 6.2-10.1 10762/2.5=3...(3) HB2 ARG 89 - QD PHE 106 far 5 99 5 - 8.0-12.6 HB ILE 136 - QD PHE 106 far 4 83 5 - 8.1-13.0 HG3 PRO 12 - QD PHE 106 far 0 97 0 - 8.5-22.7 HB3 PRO 98 - QD PHE 106 far 0 81 0 - 8.9-14.4 HB ILE 136 - QE PHE 45 far 0 30 0 - 9.1-14.8 HG2 PRO 12 - QD PHE 106 far 0 99 0 - 9.4-22.0 HB3 LEU 69 - QD PHE 106 far 0 66 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 9232 from cnoeabs.peaks (1.12, 3.96, 60.28 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 105 + HA PHE 106 OK 100 100 100 100 3.6-4.0 7237/3.0=97, 9228/3.0=83...(17) Violated in 0 structures by 0.00 A. Peak 9235 from cnoeabs.peaks (7.15, 3.71, 66.06 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 106 + HA THR 107 OK 98 98 100 100 3.2-5.9 7254/3.0=73, 9236/3.0=57...(13) QE TYR 115 - HA THR 107 far 5 96 5 - 6.2-9.9 Violated in 15 structures by 0.67 A. Peak 9236 from cnoeabs.peaks (7.13, 4.02, 68.28 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 106 + HB THR 107 OK 98 100 100 98 2.9-6.6 7254/3454=71...(6) QE TYR 115 - HB THR 107 far 0 76 0 - 7.3-10.7 Violated in 15 structures by 0.49 A. Peak 9241 from cnoeabs.peaks (1.03, 3.71, 66.06 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 110 + HA THR 107 OK 100 100 100 100 3.3-5.0 10240=100, 2.1/3593=81...(9) QD2 LEU 69 - HA THR 107 far 11 76 15 - 5.1-8.2 HG3 LYS 114 - HA THR 107 far 0 78 0 - 6.7-10.5 QD2 LEU 116 - HA THR 107 far 0 73 0 - 9.1-12.8 QG2 VAL 53 - HA THR 107 far 0 76 0 - 9.4-13.0 HG13 ILE 91 - HA THR 107 far 0 89 0 - 9.9-14.6 Violated in 4 structures by 0.05 A. Peak 9242 from cnoeabs.peaks (0.87, 3.71, 66.06 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: QD1 LEU 64 + HA THR 107 OK 92 97 95 100 4.6-8.8 ~9247=53, 2.1/9841=50...(24) QD1 ILE 101 + HA THR 107 OK 84 90 95 97 5.0-8.7 9179/3.0=43, 9245/3.2=28...(20) QG2 ILE 101 + HA THR 107 OK 79 95 85 98 5.1-8.6 ~9179=38, ~9179=30...(17) QD1 LEU 97 + HA THR 107 OK 54 97 65 86 5.5-11.3 9129/9250=30...(15) QD2 LEU 97 + HA THR 107 OK 49 76 75 86 5.2-11.4 ~9245=17, ~9243=17...(14) QG2 ILE 56 + HA THR 107 OK 35 100 50 69 7.4-9.7 1463/9841=22, ~9247=16...(11) QG2 ILE 136 - HA THR 107 poor 15 95 70 23 6.0-9.0 10456/3451=11...(3) QG2 ILE 83 - HA THR 107 far 9 93 10 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 9243 from cnoeabs.peaks (0.89, 4.02, 68.28 ppm; 4.73 A): 4 out of 8 assignments used, quality = 1.00: QD1 ILE 101 + HB THR 107 OK 92 99 95 98 2.8-6.6 10129/9203=44, 9179=42...(25) QG2 ILE 101 + HB THR 107 OK 82 98 85 98 2.8-6.6 10181/9203=54...(22) QD1 LEU 97 + HB THR 107 OK 55 97 60 94 3.0-9.0 9130/10085=49...(21) HB2 LEU 64 + HB THR 107 OK 35 65 55 97 4.7-8.0 ~9247=27, ~10916=27...(25) QG2 ILE 56 - HB THR 107 far 0 68 0 - 7.1-9.2 QG2 ILE 136 - HB THR 107 far 0 98 0 - 8.3-11.1 QG1 VAL 63 - HB THR 107 far 0 92 0 - 8.4-11.8 QG1 VAL 53 - HB THR 107 far 0 93 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 9244 from cnoeabs.peaks (0.74, 4.02, 68.28 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 107 OK 94 99 95 100 2.4-6.2 10231/9203=68...(30) QD2 LEU 108 + HB THR 107 OK 92 97 95 100 2.8-6.1 4.8/7269=48, 9246/2.1=40...(29) QG2 VAL 73 - HB THR 107 far 0 92 0 - 8.1-11.3 QD1 ILE 136 - HB THR 107 far 0 90 0 - 8.5-12.1 QD2 LEU 72 - HB THR 107 far 0 81 0 - 9.2-14.7 Violated in 1 structures by 0.01 A. Peak 9245 from cnoeabs.peaks (0.89, 1.22, 21.95 ppm; 3.81 A): 5 out of 9 assignments used, quality = 0.99: QD1 ILE 101 + QG2 THR 107 OK 75 100 85 88 2.6-6.2 9179/2.1=32, 3364=22...(23) QD1 LEU 64 + QG2 THR 107 OK 58 65 100 89 1.6-5.3 2.1/10916=40...(26) QG2 ILE 101 + QG2 THR 107 OK 57 100 65 87 2.7-6.5 9169/11044=29, 3340=23...(20) QD1 LEU 97 + QG2 THR 107 OK 53 99 75 72 2.8-8.4 9129/9251=25...(20) QG2 ILE 56 + QG2 THR 107 OK 29 81 65 55 4.3-6.3 9892/9247=19...(11) QG1 VAL 63 - QG2 THR 107 far 0 83 0 - 5.7-8.8 QG1 VAL 53 - QG2 THR 107 far 0 85 0 - 6.4-9.8 QG2 ILE 136 - QG2 THR 107 far 0 100 0 - 6.9-8.9 QD2 LEU 29 - QG2 THR 107 far 0 63 0 - 7.8-12.6 Violated in 1 structures by 0.01 A. Peak 9246 from cnoeabs.peaks (0.74, 1.22, 21.95 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + QG2 THR 107 OK 99 100 100 99 1.6-5.1 3509/7270=44...(31) QD2 LEU 108 + QG2 THR 107 OK 90 92 100 98 2.4-4.7 4.8/7270=35, 9244/2.1=29...(26) QG2 VAL 73 - QG2 THR 107 far 0 97 0 - 6.4-9.1 QD1 ILE 136 - QG2 THR 107 far 0 97 0 - 6.9-9.9 QD2 LEU 72 - QG2 THR 107 far 0 90 0 - 6.9-11.9 QD1 LEU 72 - QG2 THR 107 far 0 96 0 - 7.9-11.8 Violated in 1 structures by 0.01 A. Peak 9247 from cnoeabs.peaks (0.61, 1.22, 21.95 ppm; 5.35 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 64 + QG2 THR 107 OK 92 92 100 100 1.7-4.0 8372/9254=64...(33) QD1 ILE 56 + QG2 THR 107 OK 32 85 75 51 4.9-8.0 3.1/9245=11, 1829/2780=8...(15) QD2 LEU 79 - QG2 THR 107 far 0 100 0 - 7.4-10.2 QD1 LEU 132 - QG2 THR 107 far 0 60 0 - 7.9-9.7 QD1 LEU 126 - QG2 THR 107 far 0 81 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 9248 from cnoeabs.peaks (1.60, 4.02, 68.28 ppm; 5.13 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 108 + HB THR 107 OK 99 99 100 100 4.1-6.5 5.1/7269=57, 2.1/9244=45...(25) HB3 LEU 64 + HB THR 107 OK 80 90 90 98 4.9-7.2 9252/2.1=36, ~9247=32...(24) HB2 LEU 97 + HB THR 107 OK 57 100 60 95 4.9-10.3 10128/10085=56...(20) HG3 ARG 109 - HB THR 107 poor 16 78 20 - 6.4-8.9 HD2 LYS 24 - HB THR 107 far 0 63 0 - 9.5-20.8 HD3 LYS 61 - HB THR 107 far 0 99 0 - 9.9-16.5 Violated in 1 structures by 0.02 A. Peak 9249 from cnoeabs.peaks (1.99, 4.02, 68.28 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.98: QE MET 59 + HB THR 107 OK 95 100 95 100 1.8-6.5 10401=84, 9200/9203=59...(24) HB2 GLN 111 + HB THR 107 OK 65 97 70 96 4.2-7.1 9251/2.1=37, ~9254=33...(19) QE MET 11 - HB THR 107 far 5 92 5 - 3.0-16.3 HB3 MET 11 - HB THR 107 far 0 71 0 - 7.0-21.4 QE MET 113 - HB THR 107 far 0 100 0 - 8.4-11.2 HB VAL 63 - HB THR 107 far 0 100 0 - 9.3-13.0 Violated in 1 structures by 0.01 A. Peak 9250 from cnoeabs.peaks (1.98, 3.71, 66.06 ppm; 6.16 A): 3 out of 5 assignments used, quality = 1.00: HB2 GLN 111 + HA THR 107 OK 96 96 100 100 3.4-7.0 ~9254=62, ~10165=61...(21) QE MET 59 + HA THR 107 OK 95 100 95 100 3.4-8.7 10401/3.0=88...(24) QE MET 113 + HA THR 107 OK 29 99 30 97 7.1-9.4 9333/9241=95...(5) QE MET 11 - HA THR 107 far 4 89 5 - 4.3-18.6 HB3 MET 11 - HA THR 107 far 4 76 5 - 7.4-23.1 Violated in 0 structures by 0.00 A. Peak 9251 from cnoeabs.peaks (1.98, 1.22, 21.95 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: QE MET 59 + QG2 THR 107 OK 99 100 100 99 1.6-5.2 10401/2.1=65, 10567=54...(28) HB2 GLN 111 + QG2 THR 107 OK 92 95 100 97 1.8-4.4 3.0/9254=48...(22) QE MET 11 - QG2 THR 107 far 4 87 5 - 1.7-13.8 HB3 MET 11 - QG2 THR 107 far 4 78 5 - 4.5-17.0 HB VAL 63 - QG2 THR 107 far 0 99 0 - 6.3-9.6 QE MET 113 - QG2 THR 107 far 0 99 0 - 6.4-8.9 HB ILE 56 - QG2 THR 107 far 0 60 0 - 7.1-9.0 HB2 LYS 61 - QG2 THR 107 far 0 65 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 9252 from cnoeabs.peaks (1.60, 1.22, 21.95 ppm; 4.68 A): 3 out of 9 assignments used, quality = 1.00: HG LEU 108 + QG2 THR 107 OK 100 100 100 100 2.3-5.9 2.1/9246=48, 2.1/9246=46...(25) HB3 LEU 64 + QG2 THR 107 OK 93 97 100 96 2.9-4.8 3.1/10916=43, 2780=30...(29) HB2 LEU 97 + QG2 THR 107 OK 60 100 75 79 2.8-8.4 10130/9245=18...(21) HG3 ARG 109 - QG2 THR 107 poor 6 65 35 27 5.6-7.9 9239/7259=14...(5) HD2 LYS 24 - QG2 THR 107 far 0 76 0 - 7.0-15.5 HG3 ARG 144 - QG2 THR 107 far 0 97 0 - 7.3-17.1 HD3 LYS 61 - QG2 THR 107 far 0 96 0 - 7.9-14.0 HD2 LYS 61 - QG2 THR 107 far 0 96 0 - 8.0-13.1 HG2 ARG 144 - QG2 THR 107 far 0 100 0 - 8.6-17.0 Violated in 0 structures by 0.00 A. Peak 9253 from cnoeabs.peaks (2.39, 1.22, 21.95 ppm; 4.70 A): 2 out of 7 assignments used, quality = 1.00: HG3 MET 59 + QG2 THR 107 OK 94 100 95 99 2.0-8.6 ~10401=43, 3.4/10567=42...(25) HG2 MET 59 + QG2 THR 107 OK 93 100 95 99 1.9-7.4 ~10401=43, 3.4/10567=42...(26) HB ILE 91 - QG2 THR 107 far 5 100 5 - 6.1-9.9 HG3 MET 11 - QG2 THR 107 far 5 95 5 - 4.4-18.2 HG2 GLN 25 - QG2 THR 107 far 0 100 0 - 7.2-13.1 QE MET 46 - QG2 THR 107 far 0 60 0 - 7.4-10.2 HG3 GLN 25 - QG2 THR 107 far 0 95 0 - 7.7-14.3 Violated in 1 structures by 0.11 A. Peak 9254 from cnoeabs.peaks (2.79, 1.22, 21.95 ppm; 5.53 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 107 OK 99 99 100 100 1.8-5.1 1.8/10165=99...(21) HE2 LYS 114 - QG2 THR 107 far 3 63 5 - 5.5-10.1 HB3 ASN 139 - QG2 THR 107 far 0 89 0 - 8.6-11.1 HE3 LYS 76 - QG2 THR 107 far 0 71 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 9257 from cnoeabs.peaks (3.99, 0.73, 23.80 ppm; 4.50 A): 2 out of 8 assignments used, quality = 0.87: HA LEU 69 + QD2 LEU 108 OK 67 99 70 96 2.0-6.8 10963/3.2=60...(24) HB THR 107 + QD2 LEU 108 OK 62 65 95 100 2.8-6.1 2.1/9246=43, 4.7/3501=36...(30) HB3 SER 103 - QD2 LEU 108 far 7 65 10 - 5.8-10.0 HB2 SER 103 - QD2 LEU 108 lone 5 78 35 20 5.4-9.2 7258/9237=5...(6) HA MET 113 - QD2 LEU 108 far 5 98 5 - 5.9-10.1 HA LYS 114 - QD2 LEU 108 far 0 98 0 - 8.8-11.8 HA3 GLY 143 - QD2 LEU 108 far 0 89 0 - 9.4-18.3 HB3 SER 100 - QD2 LEU 108 far 0 78 0 - 9.4-12.1 Violated in 2 structures by 0.01 A. Peak 9258 from cnoeabs.peaks (3.98, 0.75, 26.39 ppm; 3.38 A): 2 out of 11 assignments used, quality = 0.57: HA3 GLY 94 + QD1 LEU 72 OK 45 63 75 94 1.9-5.6 11723/2.1=40...(17) HA LEU 69 + QD1 LEU 72 OK 22 70 35 91 4.2-6.0 11723/2.1=22...(27) HA LEU 69 - QD1 LEU 108 poor 17 85 20 - 4.6-6.9 HA PHE 106 - QD1 LEU 108 far 12 83 15 - 4.6-6.2 HA GLU 75 - QD1 LEU 72 far 0 89 0 - 5.8-7.4 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 6.0-8.8 HA3 GLY 94 - QD1 LEU 108 far 0 78 0 - 6.6-10.1 HA MET 113 - QD1 LEU 108 far 0 83 0 - 7.2-10.9 HA ALA 60 - QD1 LEU 108 far 0 78 0 - 7.7-11.5 HA LYS 114 - QD1 LEU 108 far 0 83 0 - 9.7-11.8 HB3 SER 127 - QD1 LEU 72 far 0 85 0 - 9.9-15.1 Violated in 15 structures by 0.57 A. Peak 9259 from cnoeabs.peaks (4.24, 0.75, 26.39 ppm; 3.64 A): 1 out of 11 assignments used, quality = 0.99: HB THR 92 + QD1 LEU 108 OK 99 100 100 99 2.4-5.1 2.1/9028=44...(24) HA LEU 95 - QD1 LEU 72 poor 17 47 45 78 3.2-7.7 3.0/9913=16, ~7119=12...(24) HA LEU 95 - QD1 LEU 108 far 3 60 5 - 5.0-9.6 HA LYS 93 - QD1 LEU 72 far 3 57 5 - 4.3-7.8 HB THR 92 - QD1 LEU 72 far 0 89 0 - 5.4-9.1 HB THR 99 - QD1 LEU 108 far 0 76 0 - 5.5-9.3 HA LYS 93 - QD1 LEU 108 far 0 71 0 - 5.8-8.3 HA THR 102 - QD1 LEU 108 far 0 63 0 - 7.1-10.1 HB THR 99 - QD1 LEU 72 far 0 61 0 - 7.7-12.8 HB THR 102 - QD1 LEU 108 far 0 97 0 - 8.0-11.6 HA LYS 85 - QD1 LEU 108 far 0 85 0 - 9.5-12.0 Violated in 13 structures by 0.32 A. Peak 9260 from cnoeabs.peaks (3.10, 0.75, 26.39 ppm; 4.06 A): 1 out of 11 assignments used, quality = 0.96: HA ALA 105 + QD1 LEU 108 OK 96 97 100 100 1.7-3.2 9198/10231=51, 9219=49...(24) HB3 ASN 96 - QD1 LEU 108 poor 19 95 20 - 1.6-11.0 HD2 ARG 145 - QD1 LEU 108 far 4 87 5 - 5.4-20.3 HD3 ARG 145 - QD1 LEU 108 far 4 85 5 - 5.1-21.2 HD2 ARG 109 - QD1 LEU 108 far 0 92 0 - 5.7-8.1 HB3 PHE 106 - QD1 LEU 108 far 0 71 0 - 5.9-7.6 HB3 ASN 96 - QD1 LEU 72 far 0 80 0 - 7.0-10.7 HA LEU 79 - QD1 LEU 108 far 0 68 0 - 7.1-10.2 HA LEU 79 - QD1 LEU 72 far 0 54 0 - 7.4-9.3 HA2 GLY 78 - QD1 LEU 72 far 0 72 0 - 7.8-10.5 HA ALA 105 - QD1 LEU 72 far 0 82 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 9263 from cnoeabs.peaks (3.10, 0.73, 23.80 ppm; 4.98 A): 3 out of 8 assignments used, quality = 0.98: HA ALA 105 + QD2 LEU 108 OK 97 97 100 100 1.2-4.4 9260/2.1=93...(26) HD2 ARG 109 + QD2 LEU 108 OK 38 92 60 69 4.6-9.1 5.7/10225=43...(10) HB3 PHE 106 + QD2 LEU 108 OK 29 71 55 73 4.9-9.0 4.7/9221=29, ~11130=18...(10) HD3 ARG 145 - QD2 LEU 108 far 8 85 10 - 4.9-23.1 HB3 ASN 96 - QD2 LEU 108 lone 4 95 25 16 1.9-11.5 10122/9020=6...(5) HA LEU 79 - QD2 LEU 108 far 3 68 5 - 6.4-9.1 HD2 ARG 145 - QD2 LEU 108 lone 0 87 25 1 5.4-22.3 HA2 GLY 78 - QD2 LEU 108 far 0 87 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 9265 from cnoeabs.peaks (2.38, 0.73, 23.80 ppm; 6.18 A): 3 out of 7 assignments used, quality = 1.00: HG2 MET 59 + QD2 LEU 108 OK 99 99 100 100 4.2-7.1 3.4/10170=73, ~10408=48...(27) HB ILE 91 + QD2 LEU 108 OK 97 97 100 100 1.7-5.3 11062/10226=72...(40) HG3 MET 59 + QD2 LEU 108 OK 97 97 100 100 4.6-7.5 3.4/10170=73, ~10408=48...(24) HB2 PRO 98 - QD2 LEU 108 far 6 57 10 - 7.3-10.1 HG3 GLN 25 - QD2 LEU 108 far 0 73 0 - 8.2-16.1 HG2 GLN 25 - QD2 LEU 108 far 0 97 0 - 8.4-15.0 HG3 MET 11 - QD2 LEU 108 far 0 100 0 - 8.5-18.4 Violated in 0 structures by 0.00 A. Peak 9266 from cnoeabs.peaks (4.18, 0.73, 23.80 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.98: HA TRP 88 + QD2 LEU 108 OK 97 97 100 100 2.6-5.0 2822/10226=53...(29) HA LEU 64 + QD2 LEU 108 OK 28 98 40 72 5.0-8.6 9878/2.1=19, 9878=16...(14) HA PHE 67 - QD2 LEU 108 far 0 93 0 - 7.8-12.1 HG1 THR 74 - QD2 LEU 108 far 0 97 0 - 8.1-12.1 HA LYS 76 - QD2 LEU 108 far 0 63 0 - 9.4-11.9 Violated in 1 structures by 0.01 A. Peak 9267 from cnoeabs.peaks (6.84, 3.61, 60.23 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 88 + HA ARG 109 OK 93 93 100 100 1.3-3.0 2.5/9268=68, 9269/2.9=53...(26) Violated in 0 structures by 0.00 A. Peak 9268 from cnoeabs.peaks (6.42, 3.61, 60.23 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + HA ARG 109 OK 98 99 100 100 2.1-4.9 2.5/9267=69, 4703=46...(19) Violated in 3 structures by 0.05 A. Peak 9271 from cnoeabs.peaks (0.77, 3.61, 60.23 ppm; 3.84 A): 3 out of 10 assignments used, quality = 0.96: QD1 LEU 79 + HA ARG 109 OK 89 98 95 95 2.7-5.5 9977/9267=44...(20) QG2 VAL 73 + HA ARG 109 OK 42 89 75 64 3.7-6.2 8556/9268=33...(14) QD1 ILE 136 + HA ARG 109 OK 35 90 50 78 2.6-6.6 9669/5.2=28, 9668/5.2=27...(14) QD1 LEU 108 - HA ARG 109 far 7 68 10 - 2.4-5.8 QD2 LEU 95 - HA ARG 109 far 0 100 0 - 6.9-12.0 QG1 VAL 80 - HA ARG 109 far 0 73 0 - 7.3-8.7 QD2 LEU 72 - HA ARG 109 far 0 97 0 - 8.2-11.7 QG2 THR 74 - HA ARG 109 far 0 97 0 - 8.3-12.4 QD2 LEU 126 - HA ARG 109 far 0 87 0 - 9.5-13.2 QD1 LEU 72 - HA ARG 109 far 0 92 0 - 9.7-11.9 Violated in 5 structures by 0.09 A. Peak 9272 from cnoeabs.peaks (0.65, 3.61, 60.23 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.83: QD1 ILE 83 + HA ARG 109 OK 83 83 100 100 2.5-4.2 10039/9267=49, ~11118=49...(23) QD2 LEU 64 - HA ARG 109 poor 20 76 35 75 4.8-8.0 9299/7354=45...(8) QD1 LEU 126 - HA ARG 109 far 0 89 0 - 7.1-11.7 HB3 LEU 116 - HA ARG 109 far 0 73 0 - 7.6-11.8 QD2 LEU 66 - HA ARG 109 far 0 93 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 9273 from cnoeabs.peaks (0.66, 1.38, 29.64 ppm; 5.45 A): 2 out of 6 assignments used, quality = 0.99: QD1 ILE 83 + HB2 ARG 109 OK 98 98 100 100 2.6-5.0 2520/11043=85...(25) QD1 ILE 83 + HB VAL 82 OK 54 54 100 100 2.2-5.2 10020/2.1=90...(27) QD1 LEU 126 - HB VAL 82 poor 17 29 75 77 5.1-8.5 10250/2.1=48...(7) QD1 LEU 126 - HB2 ARG 109 far 0 63 0 - 8.3-12.6 HB3 LEU 116 - HB VAL 82 far 0 50 0 - 8.4-13.4 HB3 LEU 116 - HB2 ARG 109 far 0 95 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 9274 from cnoeabs.peaks (0.67, 3.30, 43.65 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 83 + HD3 ARG 109 OK 100 100 100 100 2.9-4.7 10009=100, 2.1/10238=52...(29) HB3 LEU 116 - HD3 ARG 109 far 0 100 0 - 8.2-15.1 QD2 LEU 66 - HD3 ARG 109 far 0 99 0 - 9.5-13.2 Violated in 8 structures by 0.11 A. Peak 9275 from cnoeabs.peaks (0.76, 3.30, 43.65 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.94: QD1 ILE 136 + HD3 ARG 109 OK 90 100 90 100 2.0-5.8 9668=100, 9669/1.8=90...(30) QD1 LEU 79 + HD3 ARG 109 OK 44 76 80 73 4.1-6.2 9977/10741=23...(14) QD1 LEU 108 - HD3 ARG 109 far 14 96 15 - 4.5-8.6 QD2 LEU 108 - HD3 ARG 109 poor 13 63 40 53 4.4-9.0 7290/5.7=15, 9271/5.2=9...(11) QG2 VAL 73 - HD3 ARG 109 far 0 100 0 - 6.2-8.1 QD2 LEU 95 - HD3 ARG 109 far 0 85 0 - 8.1-15.5 QG2 THR 74 - HD3 ARG 109 far 0 71 0 - 9.4-13.5 Violated in 9 structures by 0.17 A. Peak 9276 from cnoeabs.peaks (3.94, 3.61, 60.23 ppm; 5.58 A): 2 out of 3 assignments used, quality = 0.93: HA PHE 106 + HA ARG 109 OK 90 90 100 100 5.3-6.1 7281/2.9=82, 3429/3.0=65...(18) HA LYS 86 + HA ARG 109 OK 29 97 45 65 6.2-8.8 8915/10531=21, ~10728=17...(9) HB3 SER 103 - HA ARG 109 far 0 83 0 - 9.6-12.3 Violated in 5 structures by 0.05 A. Peak 9277 from cnoeabs.peaks (7.36, 3.81, 66.23 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.97: H ARG 109 + HA THR 110 OK 93 96 100 97 5.0-5.6 7305/3.0=84, 7299/3.6=32...(6) H LYS 114 + HA THR 110 OK 62 63 100 100 2.6-4.2 3.0/7374=78, 4.7/3591=61...(20) Violated in 0 structures by 0.00 A. Peak 9278 from cnoeabs.peaks (7.29, 1.03, 21.21 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.36: QD TYR 115 + QG2 THR 110 OK 36 83 55 79 3.3-6.7 2.2/9355=17...(14) QE PHE 106 - QG2 THR 110 poor 20 100 20 - 2.9-10.1 Violated in 19 structures by 1.42 A. Peak 9279 from cnoeabs.peaks (1.57, 3.81, 66.23 ppm; 4.88 A): 2 out of 7 assignments used, quality = 0.98: HG3 ARG 109 + HA THR 110 OK 89 100 90 99 2.8-6.4 3.0/11127=53, ~7308=45...(21) HG2 ARG 109 + HA THR 110 OK 86 97 90 99 3.0-6.5 3.0/11127=53, ~7308=45...(22) HG2 ARG 145 - HA THR 110 poor 20 100 20 - 5.0-18.6 HG3 ARG 145 - HA THR 110 far 10 99 10 - 4.8-17.7 HG2 ARG 144 - HA THR 110 far 0 60 0 - 8.0-15.1 HB3 LEU 79 - HA THR 110 far 0 73 0 - 8.7-11.9 HB2 LEU 79 - HA THR 110 far 0 78 0 - 8.9-11.9 Violated in 3 structures by 0.09 A. Peak 9280 from cnoeabs.peaks (2.00, 3.81, 66.23 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: QE MET 113 + HA THR 110 OK 99 99 100 100 1.9-5.8 9333/3600=81...(24) HB2 GLN 111 + HA THR 110 OK 68 100 70 97 5.6-6.5 9288/3600=46...(21) QE MET 59 - HA THR 110 far 0 97 0 - 6.4-11.3 QE MET 11 - HA THR 110 far 0 100 0 - 8.4-22.7 Violated in 6 structures by 0.13 A. Peak 9281 from cnoeabs.peaks (2.76, 3.81, 66.23 ppm; 5.17 A): 3 out of 5 assignments used, quality = 1.00: HE2 LYS 114 + HA THR 110 OK 99 99 100 100 2.8-6.2 ~9290=46, ~10638=45...(26) HG3 MET 113 + HA THR 110 OK 90 90 100 100 2.3-6.2 3.0/3591=89, 3.3/9280=83...(24) HG3 GLN 111 + HA THR 110 OK 41 92 45 99 5.2-7.3 ~9284=51, 9287/3600=34...(19) HB2 ASN 96 - HA THR 110 far 0 65 0 - 9.0-22.5 HB3 ASP 137 - HA THR 110 far 0 85 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 9283 from cnoeabs.peaks (2.76, 4.11, 68.41 ppm; 6.07 A): 3 out of 4 assignments used, quality = 0.99: HG3 GLN 111 + HB THR 110 OK 93 93 100 100 3.7-6.6 1.8/9284=97...(17) HE2 LYS 114 + HB THR 110 OK 84 99 85 100 4.2-8.1 ~9290=77, ~10638=76...(18) HG3 MET 113 + HB THR 110 OK 49 89 55 100 5.0-9.1 3.0/9284=85, ~9333=80...(25) HB2 ASN 96 - HB THR 110 far 0 63 0 - 7.6-21.9 Violated in 0 structures by 0.00 A. Peak 9284 from cnoeabs.peaks (2.12, 4.11, 68.41 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 111 + HB THR 110 OK 99 99 100 99 4.2-5.9 10165/9286=62...(17) HB3 GLU 142 - HB THR 110 far 0 68 0 - 8.4-16.0 HB VAL 53 - HB THR 110 far 0 71 0 - 9.4-13.7 HB2 GLN 133 - HB THR 110 far 0 83 0 - 9.9-14.2 Violated in 16 structures by 0.30 A. Peak 9285 from cnoeabs.peaks (1.99, 4.11, 68.41 ppm; 5.32 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.5-5.8 3.0/9284=72, 9288/2.1=60...(21) QE MET 113 + HB THR 110 OK 75 100 75 100 4.4-8.0 9333/2.1=100...(19) QE MET 59 + HB THR 110 OK 28 100 35 80 5.4-10.6 10406/9286=50...(6) QE MET 11 - HB THR 110 far 5 95 5 - 6.0-21.2 HB3 MET 11 - HB THR 110 far 0 65 0 - 8.7-26.0 HB2 GLU 142 - HB THR 110 far 0 100 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 9286 from cnoeabs.peaks (1.20, 4.11, 68.41 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.88: QG2 THR 107 + HB THR 110 OK 88 89 100 99 3.7-5.9 3.2/3593=72, ~10177=46...(13) HB3 LEU 108 - HB THR 110 far 0 89 0 - 6.8-8.4 HG12 ILE 101 - HB THR 110 far 0 63 0 - 8.7-13.9 Violated in 15 structures by 0.42 A. Peak 9287 from cnoeabs.peaks (2.76, 1.03, 21.21 ppm; 4.22 A): 3 out of 6 assignments used, quality = 1.00: HE2 LYS 114 + QG2 THR 110 OK 99 99 100 100 1.7-5.7 3.0/9290=67...(23) HG3 GLN 111 + QG2 THR 110 OK 91 92 100 100 2.0-5.4 3.5/9294=53...(24) HG3 MET 113 + QG2 THR 110 OK 41 90 45 100 4.2-7.4 3.3/9333=71, 3.0/9291=62...(28) HB2 ASN 54 - QG2 THR 110 far 0 92 0 - 7.0-12.5 HB2 ASN 96 - QG2 THR 110 far 0 65 0 - 7.3-18.8 HB3 ASP 137 - QG2 THR 110 far 0 85 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 9288 from cnoeabs.peaks (1.98, 1.03, 21.21 ppm; 4.18 A): 2 out of 8 assignments used, quality = 0.98: HB2 GLN 111 + QG2 THR 110 OK 93 93 100 99 3.2-4.7 3.9/3603=55, 2.9/9293=48...(21) QE MET 113 + QG2 THR 110 OK 69 98 70 100 3.8-6.5 9333=93, 9280/3600=68...(19) QE MET 59 - QG2 THR 110 far 15 99 15 - 4.9-9.3 QE MET 11 - QG2 THR 110 far 4 85 5 - 5.6-18.1 HB3 MET 11 - QG2 THR 110 far 0 81 0 - 6.5-22.3 HB2 GLU 142 - QG2 THR 110 far 0 100 0 - 7.1-14.2 HG3 PRO 52 - QG2 THR 110 far 0 87 0 - 8.0-11.2 HB ILE 56 - QG2 THR 110 far 0 63 0 - 8.8-11.1 Violated in 4 structures by 0.02 A. Peak 9289 from cnoeabs.peaks (1.67, 1.03, 21.21 ppm; 4.60 A): 1 out of 9 assignments used, quality = 0.83: HB2 LYS 114 + QG2 THR 110 OK 83 83 100 100 2.1-5.1 3.6/9290=68...(20) HG13 ILE 136 - QG2 THR 110 poor 17 89 35 56 4.4-9.0 ~10327=15, ~9666=11...(11) HB2 PRO 57 - QG2 THR 110 poor 16 81 20 - 5.5-7.4 HB2 ARG 145 - QG2 THR 110 lone 1 100 30 4 4.0-14.2 HG2 ARG 140 - QG2 THR 110 lone 1 90 30 4 4.4-8.1 1.8/10452=2 HB2 LEU 95 - QG2 THR 110 far 0 100 0 - 7.5-15.6 HG LEU 97 - QG2 THR 110 far 0 95 0 - 8.6-14.8 HG3 ARG 141 - QG2 THR 110 far 0 96 0 - 9.8-13.7 HG LEU 26 - QG2 THR 110 far 0 87 0 - 9.9-14.6 Violated in 2 structures by 0.04 A. Peak 9290 from cnoeabs.peaks (1.41, 1.03, 21.21 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.99: HD2 LYS 114 + QG2 THR 110 OK 99 100 100 99 1.7-5.3 1.8/10638=72, 3792=45...(22) HB2 ARG 109 - QG2 THR 110 far 0 68 0 - 5.7-6.8 HG LEU 116 - QG2 THR 110 far 0 100 0 - 6.7-8.8 HG LEU 132 - QG2 THR 110 far 0 60 0 - 7.2-9.8 HG2 LYS 24 - QG2 THR 110 far 0 100 0 - 7.8-19.7 HB2 LEU 69 - QG2 THR 110 far 0 76 0 - 8.7-10.3 HG2 ARG 49 - QG2 THR 110 far 0 83 0 - 9.8-12.5 Violated in 3 structures by 0.09 A. Peak 9291 from cnoeabs.peaks (2.20, 1.03, 21.21 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.53: HB2 MET 113 + QG2 THR 110 OK 53 97 55 99 4.3-6.7 3724/9333=78...(18) HB3 PRO 57 - QG2 THR 110 poor 16 81 20 - 5.0-7.8 HB2 MET 46 - QG2 THR 110 far 0 97 0 - 7.2-10.2 HB3 PRO 12 - QG2 THR 110 far 0 96 0 - 9.7-18.6 Violated in 20 structures by 1.21 A. Peak 9292 from cnoeabs.peaks (4.64, 3.81, 66.23 ppm; 4.87 A): 2 out of 3 assignments used, quality = 1.00: HG1 THR 110 + HA THR 110 OK 100 100 100 100 2.0-2.7 4.0=100 HA GLN 111 + HA THR 110 OK 100 100 100 100 4.7-4.9 5.0=93, 9293/3600=54...(18) HA ASN 139 - HA THR 110 far 0 99 0 - 7.2-11.4 Violated in 0 structures by 0.00 A. Peak 9293 from cnoeabs.peaks (4.64, 1.03, 21.21 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: HG1 THR 110 + QG2 THR 110 OK 100 100 100 100 2.0-3.0 3.0=100 HA GLN 111 + QG2 THR 110 OK 100 100 100 100 2.7-3.3 2.9/3603=58, 5.0/3600=38...(28) HA HIS 10 - QG2 THR 110 far 0 60 0 - 5.9-23.9 HA MET 11 - QG2 THR 110 far 0 78 0 - 5.9-21.7 HA ASN 139 - QG2 THR 110 far 0 99 0 - 5.9-11.2 Violated in 0 structures by 0.00 A. Peak 9294 from cnoeabs.peaks (6.65, 1.03, 21.21 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.95: HE22 GLN 111 + QG2 THR 110 OK 95 99 100 95 1.8-4.9 1.7/10242=76...(10) Violated in 2 structures by 0.03 A. Peak 9300 from cnoeabs.peaks (1.40, 3.91, 62.06 ppm; 4.46 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 116 + HA TYR 112 OK 100 100 100 100 1.9-4.4 2.1/10223=85...(22) HB2 LEU 69 + HA TYR 112 OK 65 83 80 99 4.1-6.2 3.2/11536=58...(21) HD2 LYS 114 - HA TYR 112 poor 20 100 20 - 3.9-8.7 HG2 LYS 24 - HA TYR 112 far 5 99 5 - 5.7-17.6 HB3 LEU 39 - HA TYR 112 far 0 65 0 - 7.1-11.8 HG LEU 132 - HA TYR 112 far 0 68 0 - 7.4-9.9 HB2 ARG 109 - HA TYR 112 far 0 76 0 - 7.5-9.2 HB2 ARG 35 - HA TYR 112 far 0 100 0 - 9.2-15.5 HG12 ILE 91 - HA TYR 112 far 0 78 0 - 9.5-12.0 HG2 ARG 49 - HA TYR 112 far 0 89 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 9301 from cnoeabs.peaks (1.00, 3.91, 62.06 ppm; 3.29 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HA TYR 112 OK 90 92 100 98 1.7-3.9 10223=53, 9398/3.7=32...(24) QD2 LEU 69 + HA TYR 112 OK 87 100 95 92 1.6-5.9 8459/3.7=36...(23) QD2 LEU 116 + HA TYR 112 OK 77 100 80 97 3.0-5.7 2.1/10223=50...(25) QG2 THR 110 - HA TYR 112 far 0 63 0 - 6.0-6.4 HG12 ILE 136 - HA TYR 112 far 0 93 0 - 8.0-10.4 HB2 LEU 39 - HA TYR 112 far 0 73 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 9302 from cnoeabs.peaks (0.76, 3.91, 62.06 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.91: QG2 VAL 73 + HA TYR 112 OK 79 100 80 99 5.3-7.5 8553/3.7=81...(14) QD1 LEU 79 + HA TYR 112 OK 56 81 70 99 4.3-7.8 9298/2.9=69, 8719/3.7=58...(19) QD2 LEU 95 - HA TYR 112 poor 15 89 30 55 5.0-10.1 2143/11536=15...(11) QD1 ILE 136 - HA TYR 112 far 5 100 5 - 5.6-8.0 QD1 LEU 108 - HA TYR 112 far 5 93 5 - 4.9-8.0 QD2 LEU 72 - HA TYR 112 far 0 100 0 - 7.0-10.9 QG2 THR 74 - HA TYR 112 far 0 76 0 - 7.7-12.8 QD1 LEU 72 - HA TYR 112 far 0 100 0 - 8.9-11.8 Violated in 10 structures by 0.32 A. Peak 9303 from cnoeabs.peaks (0.65, 3.91, 62.06 ppm; 4.41 A): 3 out of 6 assignments used, quality = 0.97: QD2 LEU 64 + HA TYR 112 OK 71 81 100 88 2.5-5.1 9299/2.9=49...(14) QD2 LEU 66 + HA TYR 112 OK 69 90 100 77 2.8-5.5 9909/5.6=24...(11) HB3 LEU 116 + HA TYR 112 OK 61 68 90 100 2.8-6.3 3.1/10223=69...(18) QD2 LEU 39 - HA TYR 112 poor 18 92 20 - 5.3-9.2 QD1 ILE 83 - HA TYR 112 far 0 78 0 - 6.1-7.9 QD1 LEU 126 - HA TYR 112 far 0 92 0 - 6.7-12.3 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (1.00, 3.25, 38.88 ppm; 5.02 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 69 + HB2 TYR 112 OK 100 100 100 100 1.6-4.6 8459/2.7=91, ~8457=66...(22) QD1 LEU 116 + HB2 TYR 112 OK 92 92 100 100 1.9-6.1 9398/2.7=81...(29) QD2 LEU 116 + HB2 TYR 112 OK 75 100 75 100 4.4-7.5 9402/2.7=82, ~9398=64...(24) HG12 ILE 136 - HB2 TYR 112 poor 19 93 20 - 5.8-10.0 QG2 THR 110 - HB2 TYR 112 poor 6 63 45 21 5.8-7.3 9315/7379=14, 9288/1378=7 HB2 LEU 39 - HB2 TYR 112 far 0 73 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (0.98, 3.41, 38.88 ppm; 5.61 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 112 OK 99 99 100 100 2.4-5.2 9398/2.7=97...(29) QD2 LEU 69 + HB3 TYR 112 OK 68 68 100 100 1.4-4.9 ~8457=78, ~8457=74...(21) QD2 LEU 116 + HB3 TYR 112 OK 67 71 95 100 5.0-7.2 ~9398=76, 2.1/10695=70...(24) HG12 ILE 136 - HB3 TYR 112 poor 17 99 30 56 6.3-9.5 10176/3528=14...(8) QD1 LEU 29 - HB3 TYR 112 far 8 78 10 - 5.4-13.2 QG2 THR 51 - HB3 TYR 112 far 0 73 0 - 7.9-9.8 HB2 LEU 39 - HB3 TYR 112 far 0 100 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 9306 from cnoeabs.peaks (0.99, 6.93, 133.83 ppm; 4.78 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 100 100 100 100 1.7-4.5 9398=90, 9397/2.2=88...(30) QD2 LEU 116 + QD TYR 112 OK 83 83 100 100 3.8-5.7 2.1/9398=85, 9402=67...(24) QD2 LEU 69 + QD TYR 112 OK 81 81 100 100 1.5-4.4 2.1/8457=97, 2.1/4709=74...(21) QD1 LEU 29 - QD TYR 112 far 3 65 5 - 6.0-10.8 HG12 ILE 136 - QD TYR 112 far 0 100 0 - 6.3-8.1 QG2 THR 51 - QD TYR 112 far 0 60 0 - 6.5-8.3 HB2 LEU 39 - QD TYR 112 far 0 99 0 - 8.5-12.5 HG3 ARG 35 - QD TYR 112 far 0 63 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 9307 from cnoeabs.peaks (0.76, 6.93, 133.83 ppm; 5.54 A): 7 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 99 99 100 100 1.8-3.8 2.1/8551=99, 8553=86...(23) QD1 ILE 136 + QD TYR 112 OK 95 99 100 96 4.4-6.8 10466/10248=79...(11) QD1 LEU 79 + QD TYR 112 OK 87 87 100 100 1.8-4.9 2.1/8717=96, 9978=77...(28) QD1 LEU 108 + QD TYR 112 OK 62 89 100 69 3.4-6.7 2.1/8553=22...(10) QD2 LEU 95 + QD TYR 112 OK 50 93 75 72 4.1-8.4 8471/8460=20...(13) QG2 THR 74 + QD TYR 112 OK 48 83 70 83 4.8-9.4 9948/8551=33...(11) QD2 LEU 72 + QD TYR 112 OK 31 100 50 61 4.6-8.4 11608/8549=30...(7) QD2 LEU 126 - QD TYR 112 poor 15 65 50 47 6.0-10.1 2.1/9308=16...(6) QD1 LEU 72 - QD TYR 112 far 10 99 10 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 9308 from cnoeabs.peaks (0.62, 6.93, 133.83 ppm; 5.55 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + QD TYR 112 OK 100 100 100 100 2.0-4.1 8717=96, 2.1/9978=95...(29) QD2 LEU 64 + QD TYR 112 OK 94 95 100 99 2.6-6.5 8478/8459=87...(10) QD1 LEU 126 + QD TYR 112 OK 55 85 80 81 3.9-9.0 10249/8551=60, ~9959=19...(9) QD1 ILE 56 - QD TYR 112 poor 18 81 60 38 4.8-9.1 9393/9398=11...(7) Violated in 0 structures by 0.00 A. Peak 9309 from cnoeabs.peaks (6.92, 4.00, 60.14 ppm; 5.80 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 112 + HA MET 113 OK 100 100 100 100 2.1-5.8 7381/3.0=92...(15) HD21 ASN 139 - HA MET 113 far 0 73 0 - 8.5-14.4 Violated in 1 structures by 0.00 A. Peak 9310 from cnoeabs.peaks (7.14, 1.99, 15.64 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.88: QD TYR 117 + QE MET 113 OK 88 100 90 98 1.6-6.9 2.2/10189=70...(15) QE TYR 115 - QE MET 113 far 0 87 0 - 6.5-9.1 QE PHE 45 - QE MET 113 far 0 85 0 - 6.6-10.6 QD PHE 106 - QE MET 113 far 0 100 0 - 6.8-11.0 Violated in 10 structures by 0.42 A. Peak 9318 from cnoeabs.peaks (0.78, 4.00, 60.14 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 79 + HA MET 113 OK 99 99 100 100 3.4-5.5 2.1/9319=100, ~9317=88...(26) QD1 ILE 136 + HA MET 113 OK 85 85 100 100 3.5-5.0 10466/3686=77...(19) QG2 VAL 73 + HA MET 113 OK 71 83 95 90 5.8-8.4 8553/9309=66...(8) QD2 LEU 126 - HA MET 113 far 14 92 15 - 7.6-11.8 QG1 VAL 80 - HA MET 113 poor 12 81 35 44 7.2-9.3 ~8751=12, 10297/9319=12...(5) QD1 LEU 108 - HA MET 113 far 6 60 10 - 7.2-10.9 QG2 THR 74 - HA MET 113 lone 6 99 30 19 6.8-12.0 2395/9319=10, 9962/9309=8 QD2 LEU 95 - HA MET 113 far 0 100 0 - 8.3-13.0 QD2 LEU 72 - HA MET 113 far 0 93 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 9319 from cnoeabs.peaks (0.62, 4.00, 60.14 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + HA MET 113 OK 100 100 100 100 2.0-4.3 8729=96, 9317/3.0=69...(24) QD1 LEU 126 - HA MET 113 far 0 85 0 - 6.1-10.8 QD2 LEU 64 - HA MET 113 far 0 95 0 - 6.3-8.8 QD1 ILE 56 - HA MET 113 far 0 81 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 9320 from cnoeabs.peaks (0.42, 4.00, 60.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.92: HG2 LYS 114 + HA MET 113 OK 72 73 100 99 5.2-7.6 7406/3.6=73, 3.7/3821=40...(11) QD2 LEU 132 + HA MET 113 OK 71 71 100 100 1.7-3.6 9324/3.0=91, 9325/3.7=78...(19) QG2 VAL 82 - HA MET 113 far 5 100 5 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 9321 from cnoeabs.peaks (0.60, 2.19, 33.22 ppm; 5.88 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 132 + HB2 MET 113 OK 92 92 100 100 1.8-5.9 2.1/10301=100...(25) QD2 LEU 79 + HB2 MET 113 OK 89 89 100 100 2.5-5.5 9323/1.8=80, 9326/3.0=77...(22) QD2 LEU 64 - HB2 MET 113 poor 12 60 20 - 6.6-9.9 QD1 LEU 66 - HB2 MET 113 far 10 68 15 - 6.6-9.5 QD1 ILE 56 - HB2 MET 113 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 9322 from cnoeabs.peaks (0.41, 2.19, 33.22 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 132 + HB2 MET 113 OK 95 95 100 100 1.5-4.8 9324/1.8=100...(24) QG2 VAL 82 - HB2 MET 113 far 0 97 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 9323 from cnoeabs.peaks (0.62, 2.27, 33.22 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 79 + HB3 MET 113 OK 100 100 100 100 1.7-5.5 8729/3.0=61...(22) QD1 LEU 126 - HB3 MET 113 far 0 85 0 - 6.3-12.3 QD2 LEU 64 - HB3 MET 113 far 0 95 0 - 6.6-9.5 QD2 LEU 64 - HG2 GLN 62 far 0 49 0 - 6.7-10.0 QD1 ILE 56 - HG2 GLN 62 far 0 39 0 - 6.8-11.4 QD1 ILE 56 - HB3 MET 113 far 0 81 0 - 9.7-12.0 Violated in 9 structures by 0.34 A. Peak 9324 from cnoeabs.peaks (0.41, 2.27, 33.22 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 132 + HB3 MET 113 OK 93 93 100 100 1.6-5.4 10301/1.8=80...(25) QG2 VAL 82 - HB3 MET 113 far 0 97 0 - 7.9-11.4 Violated in 1 structures by 0.03 A. Peak 9325 from cnoeabs.peaks (0.41, 2.25, 32.48 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + HG2 MET 113 OK 98 98 100 100 1.5-4.8 9330/3.3=79, 9328/1.8=76...(32) QG2 VAL 82 - HG2 MET 113 far 0 92 0 - 6.8-11.3 Violated in 5 structures by 0.08 A. Peak 9326 from cnoeabs.peaks (0.62, 2.25, 32.48 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + HG2 MET 113 OK 100 100 100 100 3.3-5.3 8734=58, 8725/1.8=53...(22) QD2 LEU 64 - HG2 MET 113 far 0 95 0 - 6.4-9.7 QD1 LEU 126 - HG2 MET 113 far 0 85 0 - 7.7-11.9 QD1 ILE 56 - HG2 MET 113 far 0 81 0 - 8.5-12.0 Violated in 15 structures by 0.53 A. Peak 9327 from cnoeabs.peaks (0.61, 2.75, 32.48 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 79 + HG3 MET 113 OK 94 99 95 100 2.4-5.2 9326/1.8=67, 8725=53...(18) QD1 LEU 132 + HG3 MET 113 OK 68 68 100 100 1.6-4.2 2.1/9328=58, 9329/3.3=42...(31) QD1 LEU 126 - HG3 MET 113 far 0 73 0 - 7.1-12.7 QD2 LEU 64 - HG3 MET 113 far 0 87 0 - 7.4-9.6 QD1 ILE 56 - HG3 MET 113 far 0 90 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 9328 from cnoeabs.peaks (0.41, 2.75, 32.48 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + HG3 MET 113 OK 98 98 100 100 1.6-4.6 9330/3.3=79, 9325/1.8=77...(33) QG2 VAL 82 - HG3 MET 113 far 0 92 0 - 7.2-10.2 Violated in 1 structures by 0.03 A. Peak 9329 from cnoeabs.peaks (0.60, 1.99, 15.64 ppm; 3.09 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 132 + QE MET 113 OK 92 92 100 100 1.6-3.6 2.1/9330=77...(31) QD2 LEU 79 + QE MET 113 OK 56 89 65 98 1.5-5.1 8738/9330=41...(24) QD1 LEU 66 - QE MET 113 far 0 68 0 - 5.4-9.4 QD2 LEU 64 - QE MET 113 far 0 60 0 - 6.2-9.2 QD1 ILE 56 - QE MET 113 far 0 100 0 - 8.1-11.3 QG1 VAL 71 - QE MET 113 far 0 83 0 - 8.5-13.2 Violated in 6 structures by 0.08 A. Peak 9330 from cnoeabs.peaks (0.40, 1.99, 15.64 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 132 + QE MET 113 OK 99 100 100 99 1.4-3.6 9577=58, 2.1/9329=50...(26) QG2 VAL 82 - QE MET 113 far 0 78 0 - 5.3-9.6 HG3 LYS 123 - QE MET 113 far 0 99 0 - 7.4-13.6 Violated in 10 structures by 0.20 A. Peak 9331 from cnoeabs.peaks (0.77, 1.99, 15.64 ppm; 2.50 A): 2 out of 9 assignments used, quality = 0.97: QD1 ILE 136 + QE MET 113 OK 95 97 100 97 1.5-3.2 10466=70, 9685/9329=35...(20) QD1 LEU 79 + QE MET 113 OK 43 92 55 85 1.6-5.5 2.1/10662=17...(22) QG2 VAL 73 - QE MET 113 far 10 97 10 - 3.6-8.3 QD1 LEU 108 - QE MET 113 far 0 83 0 - 4.3-9.9 QG2 THR 74 - QE MET 113 far 0 89 0 - 5.6-11.4 QD2 LEU 126 - QE MET 113 far 0 73 0 - 6.2-11.1 QD2 LEU 72 - QE MET 113 far 0 100 0 - 7.0-13.4 QD2 LEU 95 - QE MET 113 far 0 97 0 - 7.0-11.9 QD1 LEU 72 - QE MET 113 far 0 98 0 - 8.3-13.3 Violated in 1 structures by 0.01 A. Peak 9332 from cnoeabs.peaks (0.88, 1.99, 15.64 ppm; 3.29 A): 2 out of 10 assignments used, quality = 0.91: QG2 ILE 136 + QE MET 113 OK 84 100 85 99 2.2-5.3 4617/9331=75, 11044=61...(23) QG2 VAL 80 + QE MET 113 OK 43 98 45 98 3.9-5.9 8755/9329=60...(15) QG2 ILE 83 - QE MET 113 poor 17 60 40 72 1.8-6.2 3.1/11045=42...(11) QG1 VAL 53 - QE MET 113 far 0 81 0 - 6.1-9.3 QD1 LEU 64 - QE MET 113 far 0 71 0 - 6.4-10.1 QD1 LEU 97 - QE MET 113 far 0 100 0 - 7.9-14.2 QG2 ILE 56 - QE MET 113 far 0 85 0 - 8.5-11.1 HB3 LEU 42 - QE MET 113 far 0 90 0 - 8.5-12.2 QD1 ILE 101 - QE MET 113 far 0 100 0 - 9.2-13.4 QG2 ILE 101 - QE MET 113 far 0 100 0 - 9.6-14.7 Violated in 13 structures by 0.35 A. Peak 9333 from cnoeabs.peaks (1.01, 1.99, 15.64 ppm; 3.68 A): 3 out of 6 assignments used, quality = 0.89: HG12 ILE 136 + QE MET 113 OK 78 78 100 100 1.6-5.0 2.1/9331=93, 2.3/9332=64...(21) QG2 THR 110 + QE MET 113 OK 31 83 40 92 3.8-6.5 3.2/9280=49...(19) QD2 LEU 69 + QE MET 113 OK 25 100 40 62 3.8-8.7 8459/10248=30...(8) QD1 LEU 116 - QE MET 113 poor 15 76 40 50 3.7-7.6 9398/10187=20...(9) HB2 LEU 116 - QE MET 113 far 11 71 15 - 4.2-8.8 QD2 LEU 116 - QE MET 113 far 0 100 0 - 5.2-8.9 Violated in 11 structures by 0.14 A. Peak 9334 from cnoeabs.peaks (1.37, 1.99, 15.64 ppm; 3.65 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 132 + QE MET 113 OK 98 98 100 100 1.7-4.0 2.1/9330=92, 2.1/9329=86...(25) HB2 ARG 109 + QE MET 113 OK 34 96 45 78 3.8-7.3 3.6/9338=35, 2.8/9336=15...(11) HB VAL 82 - QE MET 113 far 15 100 15 - 4.7-9.6 HB3 ARG 49 - QE MET 113 far 7 73 10 - 4.8-10.3 HB2 LEU 69 - QE MET 113 far 0 92 0 - 6.2-12.2 HG2 ARG 49 - QE MET 113 far 0 87 0 - 6.3-12.4 HD3 LYS 76 - QE MET 113 far 0 78 0 - 7.3-15.1 HG2 LYS 86 - QE MET 113 far 0 78 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (1.26, 1.99, 15.64 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 132 + QE MET 113 OK 100 100 100 100 3.5-4.7 3.2/9329=100...(21) QB ALA 104 - QE MET 113 far 0 71 0 - 8.6-12.2 HB3 LEU 97 - QE MET 113 far 0 100 0 - 9.4-16.2 HB3 LEU 87 - QE MET 113 far 0 76 0 - 9.6-15.6 QG2 THR 102 - QE MET 113 far 0 96 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 9336 from cnoeabs.peaks (1.56, 1.99, 15.64 ppm; 4.15 A): 3 out of 9 assignments used, quality = 0.77: HB3 LEU 79 + QE MET 113 OK 46 95 50 97 3.8-8.1 3.1/10662=33...(25) HG2 ARG 109 + QE MET 113 OK 36 100 45 81 1.9-7.4 3.0/9338=51...(9) HG3 ARG 109 + QE MET 113 OK 32 90 45 79 2.8-7.9 3.0/9338=51...(8) HG3 ARG 145 - QE MET 113 far 0 100 0 - 6.1-16.7 HG2 ARG 145 - QE MET 113 far 0 99 0 - 6.8-16.3 HB2 LEU 66 - QE MET 113 far 0 99 0 - 6.9-11.6 HB2 LEU 126 - QE MET 113 far 0 99 0 - 7.0-11.8 HG3 ARG 124 - QE MET 113 far 0 93 0 - 7.1-14.0 HD2 LYS 85 - QE MET 113 far 0 100 0 - 9.3-13.7 Violated in 9 structures by 0.50 A. Peak 9337 from cnoeabs.peaks (3.82, 1.99, 15.64 ppm; 3.39 A): 2 out of 10 assignments used, quality = 0.93: HA THR 110 + QE MET 113 OK 82 97 85 99 1.9-5.8 9280=61, 3600/9333=56...(24) HA GLN 133 + QE MET 113 OK 60 97 65 94 2.0-6.0 9618/9331=55...(12) HD2 PRO 118 - QE MET 113 poor 14 99 25 55 3.3-7.7 4.6/9310=26...(8) HA LEU 66 - QE MET 113 far 0 100 0 - 7.1-11.5 HA GLN 47 - QE MET 113 far 0 68 0 - 7.3-13.4 HB2 SER 127 - QE MET 113 far 0 83 0 - 7.3-10.2 HA3 GLY 50 - QE MET 113 far 0 100 0 - 7.4-13.0 HA MET 68 - QE MET 113 far 0 85 0 - 9.2-15.4 HA LEU 72 - QE MET 113 far 0 68 0 - 9.4-14.9 HA ALA 104 - QE MET 113 far 0 89 0 - 9.6-13.3 Violated in 11 structures by 0.40 A. Peak 9338 from cnoeabs.peaks (3.10, 1.99, 15.64 ppm; 6.25 A): 2 out of 10 assignments used, quality = 0.99: HD2 ARG 109 + QE MET 113 OK 98 98 100 100 2.0-6.8 9669/10466=87...(19) HA LEU 79 + QE MET 113 OK 47 83 60 94 4.4-8.9 3.8/8735=50, 3.0/9336=41...(8) HA ALA 105 - QE MET 113 far 15 100 15 - 6.9-11.6 HA TYR 119 - QE MET 113 far 12 78 15 - 5.7-10.6 HA2 GLY 78 - QE MET 113 far 11 73 15 - 7.6-11.6 HB3 PHE 106 - QE MET 113 far 4 85 5 - 7.7-11.2 HD3 ARG 49 - QE MET 113 lone 3 68 35 11 5.6-12.1 8216/8228=10 HD2 ARG 145 - QE MET 113 lone 2 96 30 7 5.9-17.1 10742/9280=3 HD3 ARG 145 - QE MET 113 lone 1 95 25 6 6.6-17.1 10742/9280=2 HB3 ASN 96 - QE MET 113 far 0 99 0 - 9.7-19.5 Violated in 0 structures by 0.00 A. Peak 9339 from cnoeabs.peaks (4.66, 1.41, 29.25 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.96: HA GLN 111 + HD2 LYS 114 OK 90 90 100 99 1.7-5.2 3753/3.6=57...(17) HG1 THR 110 + HD2 LYS 114 OK 63 90 70 100 2.2-8.6 3.0/9290=77, ~10638=52...(21) HA ASN 139 - HD2 LYS 114 far 0 98 0 - 6.3-18.1 Violated in 2 structures by 0.03 A. Peak 9340 from cnoeabs.peaks (4.65, 1.49, 29.25 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 111 + HD3 LYS 114 OK 95 100 95 100 1.7-6.8 3615/3.6=65...(16) HG1 THR 110 + HD3 LYS 114 OK 80 100 80 100 1.9-8.1 3.0/10638=78, ~9290=55...(21) HA ASN 139 - HD3 LYS 114 far 5 100 5 - 4.6-17.5 HA ARG 124 - HB2 GLU 122 far 0 30 0 - 7.1-8.8 Violated in 1 structures by 0.04 A. Peak 9341 from cnoeabs.peaks (7.15, 1.49, 29.25 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 115 + HD3 LYS 114 OK 100 100 100 100 2.7-5.5 10206/1.8=70, 10281=55...(26) QD TYR 117 - HB2 GLU 122 far 3 58 5 - 5.3-11.1 QD TYR 117 - HD3 LYS 114 far 0 99 0 - 6.1-10.4 QD PHE 106 - HD3 LYS 114 far 0 90 0 - 7.2-14.1 Violated in 14 structures by 0.55 A. Peak 9342 from cnoeabs.peaks (7.17, 1.41, 29.25 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 115 + HD2 LYS 114 OK 97 97 100 100 2.1-4.6 9341/1.8=54...(27) QD TYR 117 - HD2 LYS 114 far 0 73 0 - 5.5-9.9 Violated in 12 structures by 0.27 A. Peak 9343 from cnoeabs.peaks (4.66, 7.16, 118.50 ppm; 5.10 A): 2 out of 4 assignments used, quality = 0.94: HA GLN 111 + QE TYR 115 OK 91 91 100 100 1.8-5.1 10179=88, 10178/2.2=79...(18) HG1 THR 110 + QE TYR 115 OK 31 91 35 96 5.3-9.5 ~9278=59, ~9278=30...(13) HA MET 11 - QE TYR 115 far 5 99 5 - 5.9-20.4 HA ASN 139 - QE TYR 115 far 0 98 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 9344 from cnoeabs.peaks (4.52, 7.16, 118.50 ppm; 5.60 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 115 + QE TYR 115 OK 99 99 100 100 4.4-5.0 3835/2.2=100, 5.7=97...(17) HA HIS 14 - QE TYR 115 far 0 100 0 - 8.0-18.5 Violated in 0 structures by 0.00 A. Peak 9345 from cnoeabs.peaks (4.05, 7.16, 118.50 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.79: HA VAL 53 + QE TYR 115 OK 70 70 100 100 2.1-5.4 3.2/9356=100...(17) HA VAL 63 + QE TYR 115 OK 28 60 80 58 7.1-9.4 10429/10431=25...(7) HA GLN 25 - QE TYR 115 far 10 95 10 - 8.1-14.3 HA LYS 24 - QE TYR 115 far 5 99 5 - 6.0-15.5 HA LEU 26 - QE TYR 115 far 0 90 0 - 8.8-14.0 HD3 PRO 118 - QE TYR 115 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9346 from cnoeabs.peaks (3.34, 7.16, 118.50 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QE TYR 115 OK 99 100 100 99 1.9-4.4 2.3/10590=57...(15) HD3 PRO 57 + QE TYR 115 OK 99 99 100 99 1.6-3.0 2.3/10590=57...(16) HB3 PHE 38 - QE TYR 115 far 0 80 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 9347 from cnoeabs.peaks (2.78, 7.16, 118.50 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.97: HG3 GLN 111 + QE TYR 115 OK 90 99 100 90 1.7-6.3 8372/9884=63...(10) HE2 LYS 114 + QE TYR 115 OK 68 68 100 100 2.1-6.0 3.0/9342=85, 3.0/9341=82...(21) HB3 ASN 139 - QE TYR 115 far 0 84 0 - 6.9-15.3 HB3 TYR 119 - QE TYR 115 far 0 100 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 9349 from cnoeabs.peaks (2.41, 7.16, 118.50 ppm; 6.75 A): 3 out of 8 assignments used, quality = 1.00: QE MET 46 + QE TYR 115 OK 98 98 100 100 2.9-6.1 8170/2.2=98...(19) HG2 MET 46 + QE TYR 115 OK 80 80 100 100 6.3-7.7 ~8170=88, ~8170=85...(16) HG3 MET 59 + QE TYR 115 OK 23 78 60 49 6.7-11.1 8374/9884=33...(7) HG2 MET 59 - QE TYR 115 poor 14 68 20 - 7.3-10.8 HG2 GLN 25 - QE TYR 115 far 12 78 15 - 7.1-14.5 HG3 GLN 25 - QE TYR 115 far 10 98 10 - 5.5-15.6 HG2 GLN 47 - QE TYR 115 far 0 90 0 - 8.8-11.9 HG3 GLN 47 - QE TYR 115 far 0 90 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 9350 from cnoeabs.peaks (2.19, 7.16, 118.50 ppm; 5.14 A): 2 out of 5 assignments used, quality = 1.00: HB3 PRO 57 + QE TYR 115 OK 99 99 100 100 2.1-5.5 1.8/10421=81, 10589=78...(16) HB2 MET 46 + QE TYR 115 OK 38 99 40 97 5.5-8.5 1084/8171=54...(13) HB2 MET 113 - QE TYR 115 far 15 99 15 - 6.3-8.9 HB2 GLN 25 - QE TYR 115 far 0 78 0 - 6.9-16.2 HB3 PRO 12 - QE TYR 115 far 0 62 0 - 7.6-17.5 Violated in 1 structures by 0.00 A. Peak 9351 from cnoeabs.peaks (1.94, 7.16, 118.50 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.97: HB ILE 56 + QE TYR 115 OK 96 96 100 99 4.3-7.2 2.1/10431=79...(13) HB3 PRO 52 + QE TYR 115 OK 30 99 90 34 5.9-8.4 1357/9832=31, 10447/9347=2 HG2 PRO 52 - QE TYR 115 far 10 99 10 - 7.2-9.9 HB3 MET 11 - QE TYR 115 far 4 86 5 - 5.1-20.3 HG2 PRO 12 - QE TYR 115 far 4 86 5 - 5.6-19.1 HG3 PRO 12 - QE TYR 115 far 4 80 5 - 5.3-18.2 HB2 MET 59 - QE TYR 115 far 4 70 5 - 7.7-10.6 HB2 ARG 140 - QE TYR 115 far 0 88 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 9352 from cnoeabs.peaks (1.77, 7.16, 118.50 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.98: HG2 PRO 57 + QE TYR 115 OK 98 98 100 100 2.4-4.1 10590=77, 2.3/10421=66...(13) HB3 ARG 55 - QE TYR 115 poor 16 100 40 40 4.5-8.5 8249/8237=18...(5) HB3 ARG 145 - QE TYR 115 far 4 90 5 - 4.7-21.0 HB3 LYS 24 - QE TYR 115 far 4 78 5 - 4.3-15.7 HB2 PRO 12 - QE TYR 115 far 0 90 0 - 7.4-18.9 HB3 MET 59 - QE TYR 115 far 0 100 0 - 7.5-10.2 HG LEU 39 - QE TYR 115 far 0 100 0 - 7.9-11.1 HB3 ARG 35 - QE TYR 115 far 0 98 0 - 8.1-14.5 HG LEU 95 - QE TYR 115 far 0 88 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 9353 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 4.57 A): 2 out of 11 assignments used, quality = 1.00: HB2 PRO 57 + QE TYR 115 OK 98 99 100 100 3.7-5.4 10421=70, 1.8/10589=62...(10) HB2 LYS 114 + QE TYR 115 OK 98 98 100 100 1.9-4.8 10258/2.2=77...(33) HB3 LEU 64 - QE TYR 115 far 7 68 10 - 5.7-8.5 HD2 LYS 24 - QE TYR 115 far 5 93 5 - 4.7-17.5 HB2 ARG 145 - QE TYR 115 far 3 68 5 - 4.3-19.8 HB2 LEU 95 - QE TYR 115 far 0 75 0 - 6.9-13.7 HG3 ARG 144 - QE TYR 115 far 0 68 0 - 7.0-18.9 HG2 ARG 140 - QE TYR 115 far 0 95 0 - 7.2-13.6 HB3 LEU 26 - QE TYR 115 far 0 99 0 - 7.3-13.1 HG13 ILE 136 - QE TYR 115 far 0 96 0 - 7.9-12.0 HG3 ARG 49 - QE TYR 115 far 0 62 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 9354 from cnoeabs.peaks (1.42, 7.16, 118.50 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.99: HD2 LYS 114 + QE TYR 115 OK 98 98 100 100 2.1-4.6 9342=94, 1.8/9341=70...(27) HB3 LYS 114 + QE TYR 115 OK 75 75 100 100 2.0-4.9 3.6/9342=52, 3.6/9341=49...(29) HG LEU 116 - QE TYR 115 far 14 93 15 - 5.2-6.8 HG2 LYS 24 - QE TYR 115 far 5 99 5 - 3.2-17.4 HB2 ARG 35 - QE TYR 115 far 0 95 0 - 9.2-15.4 HG2 LYS 36 - QE TYR 115 far 0 99 0 - 9.8-16.8 Violated in 2 structures by 0.01 A. Peak 9355 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.21 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 110 + QE TYR 115 OK 93 98 95 99 1.8-6.4 9278/2.2=82...(18) HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 2.8-4.9 2.9/9342=65, 2.9/9341=61...(29) QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 3.0-4.9 2.1/8237=91, 9808=87...(24) HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 9356 from cnoeabs.peaks (0.90, 7.16, 118.50 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 53 + QE TYR 115 OK 100 100 100 100 1.8-4.2 8237=100, 2.1/9808=62...(22) HB2 LEU 64 - QE TYR 115 far 14 91 15 - 4.6-6.9 QG2 VAL 63 - QE TYR 115 far 8 75 10 - 4.3-8.7 QG1 VAL 63 - QE TYR 115 far 5 100 5 - 4.7-9.5 QG2 ILE 136 - QE TYR 115 far 0 80 0 - 5.6-10.0 QD1 LEU 97 - QE TYR 115 far 0 75 0 - 6.6-12.8 HB2 LEU 108 - QE TYR 115 far 0 70 0 - 7.3-9.7 QD1 ILE 101 - QE TYR 115 far 0 86 0 - 7.6-11.1 QD2 LEU 29 - QE TYR 115 far 0 96 0 - 8.4-12.7 QG2 ILE 91 - QE TYR 115 far 0 75 0 - 8.5-11.5 QG2 ILE 101 - QE TYR 115 far 0 80 0 - 8.7-12.3 Violated in 2 structures by 0.04 A. Peak 9357 from cnoeabs.peaks (0.59, 7.16, 118.50 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 56 + QE TYR 115 OK 95 99 100 96 2.3-6.3 3.1/10431=46...(17) QD1 LEU 66 + QE TYR 115 OK 91 91 100 100 2.5-4.6 9903=87, 2.1/11522=62...(26) QG2 ILE 58 - QE TYR 115 far 0 94 0 - 7.2-9.5 QD2 LEU 79 - QE TYR 115 far 0 62 0 - 7.7-10.1 QD1 LEU 132 - QE TYR 115 far 0 100 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 9358 from cnoeabs.peaks (0.45, 7.16, 118.50 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HG2 LYS 114 + QE TYR 115 OK 100 100 100 100 2.9-5.1 10000=87, 2.9/9342=84...(30) Violated in 1 structures by 0.00 A. Peak 9359 from cnoeabs.peaks (1.43, 7.31, 132.50 ppm; 5.78 A): 3 out of 7 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 99 99 100 100 2.0-4.8 1.8/10258=99, 10260=98...(32) HB3 LEU 66 + QD TYR 115 OK 85 85 100 100 4.4-6.9 ~9903=64, ~9858=61...(28) HD2 LYS 114 + QD TYR 115 OK 71 71 100 100 2.6-5.0 2.9/10203=90...(33) HG2 LYS 24 - QD TYR 115 far 4 81 5 - 2.4-16.9 HB2 ARG 35 - QD TYR 115 far 0 63 0 - 7.9-13.7 HG2 LYS 36 - QD TYR 115 far 0 81 0 - 9.6-15.6 HB3 LYS 123 - QD TYR 115 far 0 85 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 9360 from cnoeabs.peaks (1.05, 7.31, 132.50 ppm; 5.15 A): 5 out of 6 assignments used, quality = 1.00: HG3 LYS 114 + QD TYR 115 OK 100 100 100 100 2.3-5.1 10203=100, 2.9/10260=84...(38) QG2 VAL 53 + QD TYR 115 OK 100 100 100 100 1.8-3.6 8236=99, 9808/2.2=97...(31) QG2 THR 110 + QD TYR 115 OK 80 85 95 99 3.3-6.7 9278=58, 9290/10207=47...(17) HB2 LEU 116 + QD TYR 115 OK 46 93 50 100 5.4-7.0 ~10684=45, ~9377=38...(27) QD2 LEU 26 + QD TYR 115 OK 34 71 75 64 4.7-8.1 8121/8132=15...(9) HG2 ARG 35 - QD TYR 115 far 0 83 0 - 7.3-15.0 Violated in 0 structures by 0.00 A. Peak 9361 from cnoeabs.peaks (0.90, 7.31, 132.50 ppm; 5.01 A): 2 out of 9 assignments used, quality = 0.99: QG1 VAL 53 + QD TYR 115 OK 99 99 100 100 1.6-4.0 9834=98, 8237/2.2=98...(28) HB2 LEU 64 + QD TYR 115 OK 44 83 55 96 5.5-8.4 3.1/9883=69, ~9884=47...(12) QG2 VAL 63 - QD TYR 115 poor 16 63 75 35 5.2-8.8 1842/9883=15...(6) QG1 VAL 63 - QD TYR 115 far 5 99 5 - 5.6-10.5 QG2 ILE 136 - QD TYR 115 far 5 90 5 - 5.0-9.6 QD2 LEU 29 - QD TYR 115 far 0 90 0 - 7.6-11.6 QD1 LEU 97 - QD TYR 115 far 0 87 0 - 7.7-12.8 QG2 ILE 91 - QD TYR 115 far 0 63 0 - 8.0-10.6 QD1 ILE 101 - QD TYR 115 far 0 95 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 9362 from cnoeabs.peaks (0.64, 7.31, 132.50 ppm; 6.17 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 64 + QD TYR 115 OK 93 93 100 100 2.8-5.5 9883=90, 9884/2.2=88...(15) QD2 LEU 66 + QD TYR 115 OK 76 76 100 100 1.6-4.9 ~9903=83, ~9858=80...(37) QD2 LEU 39 + QD TYR 115 OK 68 78 95 91 3.3-7.9 8132=26, 8122/10742=24...(16) QD2 LEU 79 - QD TYR 115 lone 1 68 55 3 6.8-8.6 10919/9920=2 QD1 ILE 83 - QD TYR 115 far 0 60 0 - 8.5-10.1 QD1 LEU 126 - QD TYR 115 far 0 99 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 9363 from cnoeabs.peaks (1.02, 2.69, 41.04 ppm; 6.80 A): 5 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + HB3 TYR 115 OK 97 97 100 100 1.7-4.3 2.1/10684=91, ~11096=73...(35) QG2 THR 110 + HB3 TYR 115 OK 94 95 100 99 5.5-8.0 9278/2.5=91...(8) HB2 LEU 116 + HB3 TYR 115 OK 87 87 100 100 4.4-5.5 3.1/10684=89...(28) QD2 LEU 69 + HB3 TYR 115 OK 85 97 95 92 3.5-9.1 8478/9858=66...(14) QD1 LEU 116 + HB3 TYR 115 OK 57 57 100 100 3.0-4.6 2.1/9377=76, ~11096=73...(31) HG12 ILE 136 - HB3 TYR 115 far 0 60 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 9364 from cnoeabs.peaks (0.90, 2.69, 41.04 ppm; 6.80 A): 2 out of 22 assignments used, quality = 0.99: QG1 VAL 53 + HB3 TYR 115 OK 99 99 100 100 3.1-5.3 9834/2.5=99, 8237/4.5=97...(22) HB2 LEU 64 + HB3 TYR 115 OK 40 83 50 97 7.3-10.9 ~9883=74, ~9848=55...(12) QG1 VAL 63 - HB3 ASP 13 poor 18 92 20 - 4.5-12.4 QD1 ILE 101 - HB3 ASP 13 poor 17 86 20 - 4.4-13.7 QG2 VAL 63 - HB3 TYR 115 poor 12 63 70 27 7.1-10.7 9361/2.5=10...(4) QG2 VAL 63 - HB3 ASP 13 poor 11 55 20 - 7.1-13.1 QG1 VAL 63 - HB3 ASP 16 lone 6 92 65 11 4.5-11.5 4798/10822=5...(3) QG1 VAL 63 - HB3 TYR 115 far 5 99 5 - 7.6-12.5 QG1 VAL 53 - HB3 ASP 16 far 5 93 5 - 7.8-20.4 QG2 ILE 136 - HB3 TYR 115 far 5 90 5 - 7.0-11.1 QD2 LEU 29 - HB3 TYR 115 far 5 90 5 - 8.3-12.5 QD1 ILE 101 - HB3 ASP 16 far 4 87 5 - 8.2-15.4 QD2 LEU 29 - HB3 ASP 16 far 4 82 5 - 6.2-17.6 QD2 LEU 29 - HB3 ASP 13 far 4 82 5 - 7.5-17.3 QG2 ILE 91 - HB3 TYR 115 far 3 63 5 - 8.2-11.5 QG2 VAL 63 - HB3 ASP 16 lone 2 55 45 8 5.0-12.5 4798/10822=3, 8292/9365=1 QG2 ILE 101 - HB3 ASP 13 lone 1 82 35 2 5.2-13.9 QD1 LEU 97 - HB3 ASP 13 far 0 78 0 - 8.6-13.4 QD1 LEU 97 - HB3 TYR 115 far 0 87 0 - 9.1-14.0 QG2 ILE 101 - HB3 ASP 16 far 0 82 0 - 9.3-17.2 QD1 LEU 97 - HB3 ASP 16 far 0 78 0 - 9.4-17.5 HB2 LEU 64 - HB3 ASP 13 far 0 74 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 9365 from cnoeabs.peaks (0.56, 2.69, 41.04 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 66 + HB3 TYR 115 OK 97 97 100 100 1.8-4.6 9367/1.8=97, 9858=96...(30) QG2 ILE 58 + HB3 ASP 13 OK 70 88 90 88 3.6-9.4 3.1/8289=80...(6) QD1 ILE 58 + HB3 ASP 13 OK 43 92 55 86 5.9-10.5 8289=86 QD1 ILE 58 - HB3 ASP 16 lone 10 92 85 12 3.7-8.8 4797/10822=8, 8350/9364=2 QD1 LEU 132 - HB3 TYR 115 far 8 81 10 - 7.9-10.0 QG2 ILE 58 - HB3 ASP 16 lone 4 88 95 5 2.2-8.9 8272/9364=3 QD1 ILE 58 - HB3 TYR 115 far 0 99 0 - 9.1-11.3 QD1 LEU 66 - HB3 ASP 16 far 0 90 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 9366 from cnoeabs.peaks (1.01, 2.95, 41.04 ppm; 4.62 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 116 + HB2 TYR 115 OK 100 100 100 100 2.6-4.7 10290=71, 9377/1.8=69...(32) QD1 LEU 116 + HB2 TYR 115 OK 83 83 100 100 3.6-6.0 10684/1.8=56...(28) HB2 LEU 116 + HB2 TYR 115 OK 37 63 60 99 5.4-6.7 3.2/10290=46, ~10684=43...(23) QD2 LEU 69 + HB2 TYR 115 OK 32 100 45 72 4.5-10.4 8478/9860=36...(14) QG2 THR 110 - HB2 TYR 115 far 0 76 0 - 6.1-8.8 HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 6.3-10.5 HG12 ILE 136 - HB2 TYR 115 far 0 85 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 9367 from cnoeabs.peaks (0.57, 2.95, 41.04 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 66 + HB2 TYR 115 OK 99 99 100 100 1.9-5.7 9858/1.8=88, 9860=81...(29) QD1 ILE 56 + HB2 TYR 115 OK 39 63 95 66 2.9-7.9 4729/2.5=20, 4723/4.5=19...(8) QD1 ILE 58 - HB2 TYR 115 far 0 97 0 - 8.8-11.6 QD1 LEU 132 - HB2 TYR 115 far 0 87 0 - 9.2-11.1 Violated in 1 structures by 0.04 A. Peak 9371 from cnoeabs.peaks (4.32, 0.99, 27.97 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.5-5.0 2.9/9399=78, 3.0/9373=67...(24) HA ILE 56 - QD1 LEU 116 far 0 97 0 - 6.2-8.4 Violated in 3 structures by 0.03 A. Peak 9372 from cnoeabs.peaks (3.83, 0.99, 27.97 ppm; 4.12 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 116 OK 100 100 100 100 2.1-4.2 1907/9393=69...(34) HA MET 68 - QD1 LEU 116 far 5 95 5 - 5.5-8.3 HD2 PRO 118 - QD1 LEU 116 far 0 100 0 - 5.8-8.2 HA THR 110 - QD1 LEU 116 far 0 90 0 - 6.8-9.4 HA LEU 72 - QD1 LEU 116 far 0 83 0 - 8.0-10.1 HA GLN 133 - QD1 LEU 116 far 0 100 0 - 9.0-11.4 HA ALA 104 - QD1 LEU 116 far 0 97 0 - 9.6-13.2 HB2 SER 127 - QD1 LEU 116 far 0 93 0 - 9.8-12.0 Violated in 1 structures by 0.01 A. Peak 9373 from cnoeabs.peaks (3.14, 0.99, 27.97 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 1.8-5.1 9376/2.1=69, 3.0/9371=65...(21) HA LEU 39 + QD1 LEU 116 OK 50 100 55 91 2.5-7.1 9376/2.1=42...(20) HA LEU 79 - QD1 LEU 116 far 0 85 0 - 6.0-8.8 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 7.5-10.7 HA VAL 80 - QD1 LEU 116 far 0 99 0 - 8.3-11.4 HD3 ARG 145 - QD1 LEU 116 far 0 68 0 - 9.7-24.5 Violated in 1 structures by 0.02 A. Peak 9374 from cnoeabs.peaks (2.71, 0.99, 27.97 ppm; 4.63 A): 4 out of 9 assignments used, quality = 0.99: HB3 TYR 70 + QD1 LEU 116 OK 89 89 100 100 1.6-4.4 1.8/9373=83, 3.0/9371=70...(25) HB3 TYR 115 + QD1 LEU 116 OK 80 81 100 100 3.0-4.6 9377/2.1=52, ~10290=42...(30) HB3 GLU 120 + QD1 LEU 116 OK 40 93 75 57 3.5-7.8 ~10697=16, 2065/9373=16...(8) HB2 PHE 38 + QD1 LEU 116 OK 28 89 40 80 3.1-10.1 2.6/9398=32, 5.8/4740=31...(14) HB3 MET 46 - QD1 LEU 116 far 5 98 5 - 5.6-9.0 HB2 PHE 43 - QD1 LEU 116 far 0 71 0 - 6.3-9.9 HB2 ASN 96 - QD1 LEU 116 far 0 68 0 - 6.4-14.5 HB3 CYS 121 - QD1 LEU 116 far 0 100 0 - 7.3-11.4 HB2 ASP 32 - QD1 LEU 116 far 0 87 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 9375 from cnoeabs.peaks (4.33, 1.01, 24.27 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.85: HA TYR 70 + QD2 LEU 116 OK 85 100 85 100 4.0-7.4 9371/2.1=79, 2.9/9403=71...(21) HA ASP 65 - QD2 LEU 116 poor 13 63 20 - 5.8-7.8 HA ILE 56 - QD2 LEU 116 poor 6 90 25 28 5.7-8.6 8400/3897=12...(4) Violated in 16 structures by 0.82 A. Peak 9376 from cnoeabs.peaks (3.14, 1.01, 24.27 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 39 + QD2 LEU 116 OK 92 100 100 92 1.9-4.9 6304/10733=31, 10692=27...(19) HB2 TYR 70 + QD2 LEU 116 OK 85 100 85 100 2.4-6.7 9373/2.1=64...(21) HA LEU 79 - QD2 LEU 116 far 0 85 0 - 7.9-10.9 HD2 ARG 109 - QD2 LEU 116 far 0 57 0 - 9.8-12.3 Violated in 1 structures by 0.01 A. Peak 9377 from cnoeabs.peaks (2.69, 1.01, 24.27 ppm; 4.07 A): 2 out of 5 assignments used, quality = 0.99: HB3 TYR 115 + QD2 LEU 116 OK 99 100 100 99 1.7-4.3 1.8/10290=49...(33) HB3 MET 46 + QD2 LEU 116 OK 31 71 50 87 3.2-7.4 3.0/10232=22...(27) HB2 PHE 43 - QD2 LEU 116 far 10 98 10 - 4.3-8.2 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 7.9-11.9 HB2 ASP 32 - QD2 LEU 116 far 0 100 0 - 8.3-13.6 Violated in 3 structures by 0.02 A. Peak 9378 from cnoeabs.peaks (1.88, 1.01, 24.27 ppm; 5.10 A): 2 out of 8 assignments used, quality = 0.81: HG LEU 69 + QD2 LEU 116 OK 66 89 75 100 3.3-8.6 6707/9403=51, ~10228=48...(38) HB3 LEU 69 + QD2 LEU 116 OK 44 63 70 100 3.7-9.1 4.6/9403=56...(42) HB3 GLN 111 - QD2 LEU 116 poor 10 81 45 27 4.6-8.7 10229/2.1=14...(5) HB2 LYS 24 - QD2 LEU 116 far 4 76 5 - 5.8-14.4 HB2 LYS 48 - QD2 LEU 116 far 0 99 0 - 7.1-12.7 HB2 LYS 36 - QD2 LEU 116 far 0 100 0 - 7.5-11.3 HB3 LYS 48 - QD2 LEU 116 far 0 100 0 - 8.3-11.3 HB3 GLU 28 - QD2 LEU 116 far 0 83 0 - 8.7-12.9 Violated in 9 structures by 0.29 A. Peak 9391 from cnoeabs.peaks (0.53, 1.01, 24.27 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 42 + QD2 LEU 116 OK 88 89 100 100 1.6-3.7 2.1/9392=62, 8143=52...(41) QD1 ILE 58 - QD2 LEU 116 far 0 76 0 - 8.1-11.5 Violated in 11 structures by 0.21 A. Peak 9392 from cnoeabs.peaks (0.31, 1.01, 24.27 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 116 OK 100 100 100 100 1.5-3.1 10230=74, 2.1/9391=65...(30) QD1 ILE 91 - QD2 LEU 116 far 0 87 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 9393 from cnoeabs.peaks (0.59, 0.99, 27.97 ppm; 3.37 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 66 + QD1 LEU 116 OK 87 87 100 100 1.6-3.5 3.1/10690=41...(45) QD2 LEU 79 + QD1 LEU 116 OK 46 71 90 72 2.6-5.7 8717/9398=18...(19) QD1 ILE 56 + QD1 LEU 116 OK 46 100 75 61 3.7-7.0 10786/9372=11...(20) QD1 LEU 132 - QD1 LEU 116 far 0 99 0 - 5.7-7.5 QG1 VAL 71 - QD1 LEU 116 far 0 96 0 - 6.4-8.1 QG2 ILE 58 - QD1 LEU 116 far 0 90 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 9394 from cnoeabs.peaks (0.29, 0.99, 27.97 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 42 + QD1 LEU 116 OK 87 87 100 100 1.9-4.5 9394=99, ~9391=91...(37) Violated in 0 structures by 0.00 A. Peak 9395 from cnoeabs.peaks (3.92, 0.68, 44.17 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.96: HA TYR 112 + HB3 LEU 116 OK 96 96 100 100 2.8-6.3 10223/3.1=86...(19) HA MET 46 - HB3 LEU 116 poor 15 76 20 - 6.1-9.7 HD3 PRO 129 - HB3 LEU 116 far 0 85 0 - 9.1-12.4 Violated in 3 structures by 0.11 A. Peak 9396 from cnoeabs.peaks (6.25, 0.99, 27.97 ppm; 5.20 A): 3 out of 3 assignments used, quality = 0.95: QE PHE 38 + QD1 LEU 116 OK 76 85 90 100 2.0-7.8 2.2/4740=76...(25) QE TYR 119 + QD1 LEU 116 OK 69 99 70 100 3.1-7.2 ~11087=70, ~10686=70...(17) HZ PHE 38 + QD1 LEU 116 OK 38 65 60 96 1.9-9.7 9400/2.1=42, 4740=35...(17) Violated in 2 structures by 0.09 A. Peak 9397 from cnoeabs.peaks (6.79, 0.99, 27.97 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.97: QE TYR 112 + QD1 LEU 116 OK 96 96 100 100 1.6-4.9 2.2/9398=88, 9401/2.1=54...(21) QD PHE 67 + QD1 LEU 116 OK 22 68 35 91 5.0-7.3 10222/2.1=54...(15) HD21 ASN 96 - QD1 LEU 116 far 10 98 10 - 4.7-16.8 HZ2 TRP 88 - QD1 LEU 116 far 3 60 5 - 5.7-8.7 H LYS 76 - QD1 LEU 116 far 0 100 0 - 9.4-11.6 HE21 GLN 133 - QD1 LEU 116 far 0 95 0 - 9.8-14.6 Violated in 1 structures by 0.01 A. Peak 9398 from cnoeabs.peaks (6.94, 0.99, 27.97 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.97: QD TYR 112 + QD1 LEU 116 OK 93 93 100 100 1.7-4.5 2.2/9397=62, 9402/2.1=57...(29) QD PHE 38 + QD1 LEU 116 OK 59 83 80 89 3.5-8.2 3.8/4740=34, 9402/2.1=24...(19) QD PHE 23 - QD1 LEU 116 far 0 100 0 - 8.4-13.6 Violated in 0 structures by 0.00 A. Peak 9399 from cnoeabs.peaks (7.50, 0.99, 27.97 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.99: H TYR 70 + QD1 LEU 116 OK 99 99 100 100 1.9-5.2 9403/2.1=61, 2.9/9371=60...(31) HE ARG 49 - QD1 LEU 116 far 0 100 0 - 6.8-12.0 HE22 GLN 25 - QD1 LEU 116 far 0 100 0 - 8.2-14.5 HD1 TRP 88 - QD1 LEU 116 far 0 92 0 - 9.3-12.5 Violated in 2 structures by 0.05 A. Peak 9400 from cnoeabs.peaks (6.23, 1.01, 24.27 ppm; 3.24 A): 2 out of 2 assignments used, quality = 0.67: HZ PHE 38 + QD2 LEU 116 OK 45 99 55 83 2.0-8.4 4740/2.1=38, 9789=20...(16) QE TYR 119 + QD2 LEU 116 OK 40 95 50 85 3.5-6.4 2.2/11087=46...(12) Violated in 14 structures by 0.69 A. Peak 9401 from cnoeabs.peaks (6.78, 1.01, 24.27 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 112 + QD2 LEU 116 OK 90 100 90 100 3.3-7.1 2.2/9402=85, ~9398=67...(16) HD21 ASN 96 - QD2 LEU 116 far 4 73 5 - 5.5-18.2 Violated in 6 structures by 0.35 A. Peak 9402 from cnoeabs.peaks (6.94, 1.01, 24.27 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.98: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 3.8-5.7 9398/2.1=91, 2.2/9401=66...(27) QD PHE 38 + QD2 LEU 116 OK 76 83 95 96 2.1-6.4 8525/11092=44...(23) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 6.3-15.2 Violated in 1 structures by 0.01 A. Peak 9403 from cnoeabs.peaks (7.50, 1.01, 24.27 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.89: H TYR 70 + QD2 LEU 116 OK 89 99 90 100 3.4-7.4 9399/2.1=85...(21) HE ARG 49 - QD2 LEU 116 far 5 100 5 - 5.3-10.8 HE22 GLN 25 - QD2 LEU 116 far 0 100 0 - 8.6-15.4 HE21 GLN 47 - QD2 LEU 116 far 0 96 0 - 9.0-13.7 Violated in 11 structures by 0.43 A. Peak 9407 from cnoeabs.peaks (6.93, 3.22, 37.52 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.64: QD TYR 112 + HB3 TYR 117 OK 64 100 70 92 3.7-9.2 9405/3.9=68...(8) Violated in 14 structures by 1.03 A. Peak 9408 from cnoeabs.peaks (6.90, 3.45, 37.52 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.35: QD TYR 112 + HB2 TYR 117 OK 35 60 65 90 4.0-8.8 9405/3.9=59...(6) HE21 GLN 111 - HB2 TYR 117 far 0 92 0 - 9.1-14.6 Violated in 16 structures by 1.09 A. Peak 9409 from cnoeabs.peaks (4.61, 6.56, 118.44 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.89: HA PRO 129 + QE TYR 117 OK 89 99 90 100 1.8-6.7 10276=96, 2.3/10613=74...(11) HA ARG 124 - QE TYR 117 far 0 99 0 - 9.4-14.8 Violated in 3 structures by 0.21 A. Peak 9410 from cnoeabs.peaks (0.59, 6.56, 118.44 ppm; 5.28 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 132 + QE TYR 117 OK 78 98 80 100 3.4-7.4 2.1/9571=99, 10294=97...(11) QD2 LEU 79 + QE TYR 117 OK 72 72 100 99 4.1-6.3 ~11416=64, 9981=62...(9) QD1 LEU 66 - QE TYR 117 far 0 84 0 - 8.2-11.4 Violated in 3 structures by 0.04 A. Peak 9411 from cnoeabs.peaks (0.40, 6.56, 118.44 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 132 + QE TYR 117 OK 100 100 100 100 2.8-5.3 9571=100, 9570/2.2=83...(12) HG3 LYS 123 - QE TYR 117 far 15 98 15 - 4.7-13.6 QG2 VAL 82 - QE TYR 117 far 0 77 0 - 9.3-12.3 Violated in 4 structures by 0.09 A. Peak 9412 from cnoeabs.peaks (4.00, 3.45, 37.52 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: HA MET 113 + HB2 TYR 117 OK 99 99 100 100 2.0-5.2 10257=92, 10185/2.7=79...(7) HA LYS 114 + HB2 TYR 117 OK 68 99 85 81 3.2-7.5 9413/1.8=36...(8) HB3 SER 127 - HB2 TYR 117 far 0 87 0 - 9.2-14.6 HA GLU 122 - HB2 TYR 117 far 0 99 0 - 9.7-12.5 Violated in 1 structures by 0.01 A. Peak 9413 from cnoeabs.peaks (4.00, 3.22, 37.52 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: HA MET 113 + HB3 TYR 117 OK 99 99 100 100 1.6-5.2 10257/1.8=85...(8) HA LYS 114 + HB3 TYR 117 OK 80 99 100 80 3.4-6.0 9412/1.8=33...(8) HA GLU 122 - HB3 TYR 117 far 0 99 0 - 9.3-12.1 HB3 SER 127 - HB3 TYR 117 far 0 87 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 9415 from cnoeabs.peaks (2.71, 4.28, 66.72 ppm; 4.77 A): 2 out of 6 assignments used, quality = 0.90: HB3 CYS 121 + HA PRO 118 OK 80 99 85 95 2.4-7.4 1.8/10315=76, 10241=57...(4) HB3 GLU 120 + HA PRO 118 OK 52 98 100 53 3.6-6.3 4.6/9451=47, 4050/10315=10 HB3 TYR 70 - HA PRO 118 far 0 96 0 - 6.9-11.7 HB3 MET 46 - HA PRO 118 far 0 100 0 - 7.3-12.4 HB2 PHE 38 - HA PRO 118 far 0 96 0 - 9.2-18.5 HB3 TYR 115 - HA PRO 118 far 0 68 0 - 9.7-12.0 Violated in 3 structures by 0.01 A. Peak 9416 from cnoeabs.peaks (2.88, 4.28, 66.72 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.99: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 3.1-6.4 10315=97, 1.8/10241=62...(4) HB2 TYR 119 + HA PRO 118 OK 59 85 85 82 5.2-6.6 7470/3.6=66, ~3989=20...(5) Violated in 2 structures by 0.01 A. Peak 9421 from cnoeabs.peaks (0.52, 3.08, 61.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HA TYR 119 OK 100 100 100 100 3.6-6.2 9420/2.8=78, 8150=75...(23) Violated in 2 structures by 0.08 A. Peak 9425 from cnoeabs.peaks (7.13, 4.28, 66.72 ppm; 5.98 A): 2 out of 2 assignments used, quality = 0.99: QD TYR 117 + HA PRO 118 OK 91 95 100 97 2.7-4.8 9443/9451=53...(13) QE PHE 45 + HA PRO 118 OK 87 97 90 100 4.2-8.2 10722/4.8=54, ~11031=50...(16) Violated in 0 structures by 0.00 A. Peak 9426 from cnoeabs.peaks (7.13, 1.92, 30.04 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.95: QD TYR 117 + HB2 PRO 118 OK 81 95 100 85 2.8-5.5 ~11703=37, 9425/2.3=32...(13) QE PHE 45 + HB2 PRO 118 OK 73 97 80 95 1.8-8.0 9828/11511=37...(18) QD PHE 106 - HB2 ARG 140 far 0 97 0 - 6.6-14.9 QD TYR 117 - HB2 ARG 140 far 0 90 0 - 9.1-14.1 QE TYR 115 - HB2 ARG 140 far 0 64 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 9428 from cnoeabs.peaks (7.12, 3.08, 61.73 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 45 + HA TYR 119 OK 100 100 100 100 2.0-4.8 2.2/9429=70...(20) QD TYR 117 - HA TYR 119 poor 16 78 20 - 3.3-7.1 Violated in 1 structures by 0.01 A. Peak 9429 from cnoeabs.peaks (6.99, 3.08, 61.73 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.90: HZ PHE 45 + HA TYR 119 OK 90 90 100 99 2.5-4.5 2.2/9428=78...(16) QD PHE 38 - HA TYR 119 far 6 60 10 - 5.5-11.3 HD22 ASN 130 - HA TYR 119 far 0 99 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 9430 from cnoeabs.peaks (3.46, 6.24, 117.38 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.98: HA LEU 42 + QE TYR 119 OK 91 92 100 99 2.9-5.5 8165/2.2=69, 8164=63...(10) HB3 PHE 45 + QE TYR 119 OK 83 100 85 97 1.6-10.1 11227/2.2=53, 11502=42...(9) HB2 TYR 117 - QE TYR 119 poor 19 96 20 - 2.3-11.1 Violated in 2 structures by 0.03 A. Peak 9431 from cnoeabs.peaks (2.79, 6.24, 117.38 ppm; 5.73 A): 3 out of 4 assignments used, quality = 1.00: HB3 TYR 119 + QE TYR 119 OK 98 98 100 100 4.4-4.5 4.5=100 HB3 ASP 41 + QE TYR 119 OK 71 99 90 80 2.3-8.7 10747=55, 4.5/8166=20...(7) HB2 ASP 41 + QE TYR 119 OK 45 85 75 71 3.4-9.9 1.8/10747=51...(4) HE3 LYS 114 - QE TYR 119 poor 12 60 20 - 6.0-14.5 Violated in 0 structures by 0.00 A. Peak 9432 from cnoeabs.peaks (2.67, 6.24, 117.38 ppm; 5.62 A): 1 out of 4 assignments used, quality = 0.59: HE3 LYS 123 + QE TYR 119 OK 59 68 90 96 2.4-11.1 3.8/9434=68, 9462=46...(7) HB3 TYR 115 - QE TYR 119 poor 12 83 25 56 4.2-11.2 10684/9396=29...(5) HB2 PHE 43 - QE TYR 119 far 0 90 0 - 7.4-9.2 HB2 ASP 32 - QE TYR 119 far 0 76 0 - 8.9-15.7 Violated in 3 structures by 0.40 A. Peak 9433 from cnoeabs.peaks (0.52, 6.24, 117.38 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + QE TYR 119 OK 100 100 100 100 2.2-5.0 8160/2.2=98, 8148/4.5=68...(18) Violated in 0 structures by 0.00 A. Peak 9434 from cnoeabs.peaks (0.34, 6.24, 117.38 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.84: HG2 LYS 123 + QE TYR 119 OK 84 100 85 99 1.9-8.6 4188/9462=69...(11) QD1 ILE 91 - QE TYR 119 far 0 87 0 - 9.1-14.9 Violated in 4 structures by 0.40 A. Peak 9442 from cnoeabs.peaks (6.74, 4.16, 60.17 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: HZ PHE 43 - HA PHE 38 far 0 27 0 - 8.3-11.0 Violated in 20 structures by 4.86 A. Peak 9444 from cnoeabs.peaks (7.14, 2.08, 35.06 ppm; 5.68 A): 2 out of 2 assignments used, quality = 0.91: QE PHE 45 + HG2 GLU 122 OK 89 89 100 100 2.6-5.7 9445/1.8=89, 9446/3.0=81...(19) QD TYR 117 + HG2 GLU 122 OK 22 99 50 44 5.4-11.0 9445/1.8=8, 9427/7465=8...(11) Violated in 0 structures by 0.00 A. Peak 9445 from cnoeabs.peaks (7.13, 2.00, 35.06 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 45 + HG3 GLU 122 OK 96 96 100 100 3.4-5.4 9446/3.0=73, 9444/1.8=71...(17) QD TYR 117 - HG3 GLU 122 poor 9 96 40 24 4.5-10.0 9444/1.8=13...(4) Violated in 2 structures by 0.02 A. Peak 9446 from cnoeabs.peaks (7.12, 1.51, 29.51 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 45 + HB2 GLU 122 OK 100 100 100 100 3.7-4.8 10321/1.8=78, ~10322=52...(16) QD TYR 117 - HB2 GLU 122 far 4 78 5 - 5.3-11.1 QD TYR 117 - HD3 LYS 114 far 0 41 0 - 6.1-10.4 QD PHE 106 - HD3 LYS 114 far 0 52 0 - 7.2-14.1 Violated in 4 structures by 0.03 A. Peak 9453 from cnoeabs.peaks (1.13, 2.08, 35.06 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.95: HD2 LYS 123 + HG2 GLU 122 OK 95 95 100 100 3.4-5.7 1.8/9458=69, 3.0/9469=68...(37) Violated in 5 structures by 0.08 A. Peak 9454 from cnoeabs.peaks (0.37, 2.08, 35.06 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.92: HG3 LYS 123 + HG2 GLU 122 OK 76 76 100 100 1.9-7.2 2.9/9453=95, 2.9/9458=91...(35) HG2 LYS 123 + HG2 GLU 122 OK 65 65 100 100 3.3-7.7 2.9/9453=95, 2.9/9458=91...(33) QD2 LEU 132 - HG2 GLU 122 poor 12 60 55 35 5.9-11.0 4732/9444=13...(6) Violated in 0 structures by 0.00 A. Peak 9455 from cnoeabs.peaks (1.11, 2.00, 35.06 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG3 GLU 122 OK 100 100 100 100 1.9-5.3 9453/1.8=99, 2.9/9457=94...(35) Violated in 0 structures by 0.00 A. Peak 9456 from cnoeabs.peaks (1.20, 2.00, 35.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: HD3 LYS 123 + HG3 GLU 122 OK 92 92 100 100 1.9-5.7 9458/1.8=98, 2.9/9457=94...(35) QD1 LEU 26 - HG3 GLU 122 far 4 71 5 - 8.1-15.9 Violated in 0 structures by 0.00 A. Peak 9457 from cnoeabs.peaks (0.38, 2.00, 35.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 123 + HG3 GLU 122 OK 99 99 100 100 1.8-7.0 7533/7528=91, ~9453=80...(36) QD2 LEU 132 - HG3 GLU 122 poor 17 93 65 29 5.1-9.8 10704/9459=11...(5) Violated in 1 structures by 0.01 A. Peak 9458 from cnoeabs.peaks (1.24, 2.08, 35.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.90: HD3 LYS 123 + HG2 GLU 122 OK 90 90 100 100 3.4-5.8 1.8/9453=100, ~9468=89...(38) HB2 LEU 132 - HG2 GLU 122 far 10 68 15 - 7.8-14.2 Violated in 0 structures by 0.00 A. Peak 9459 from cnoeabs.peaks (3.10, 2.00, 35.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HA TYR 119 + HG3 GLU 122 OK 92 92 100 100 1.7-5.4 4064/3.0=91...(18) HD3 ARG 49 + HG3 GLU 122 OK 35 85 65 63 5.4-11.4 9828/9445=46...(3) Violated in 0 structures by 0.00 A. Peak 9461 from cnoeabs.peaks (6.27, 2.35, 41.80 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.62: QE TYR 119 + HE2 LYS 123 OK 50 73 85 81 1.9-10.6 9462/1.8=59...(5) QE PHE 38 + HE2 LYS 123 OK 23 100 45 51 2.2-10.2 10332/3.0=18...(7) Violated in 9 structures by 0.38 A. Peak 9462 from cnoeabs.peaks (6.25, 2.64, 41.80 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.62: QE TYR 119 + HE3 LYS 123 OK 62 99 85 74 2.4-11.1 9461/1.8=34...(6) QE PHE 38 - HE3 LYS 123 poor 11 85 30 44 2.4-8.6 9461/1.8=15...(5) HZ PHE 38 - HE3 LYS 123 far 7 65 10 - 3.8-10.5 Violated in 11 structures by 0.87 A. Peak 9463 from cnoeabs.peaks (6.25, 0.34, 22.91 ppm; 5.26 A): 3 out of 3 assignments used, quality = 0.96: QE TYR 119 + HG2 LYS 123 OK 85 100 85 100 1.9-8.6 9434=100, 9462/4188=71...(9) QE PHE 38 + HG2 LYS 123 OK 55 73 90 83 2.0-8.9 9464/1.8=27...(13) HZ PHE 38 + HG2 LYS 123 OK 45 78 80 72 3.5-10.9 ~10332=21, ~9464=20...(9) Violated in 0 structures by 0.00 A. Peak 9464 from cnoeabs.peaks (6.25, 0.39, 22.91 ppm; 4.75 A): 3 out of 3 assignments used, quality = 0.93: QE TYR 119 + HG3 LYS 123 OK 82 100 85 97 1.8-7.7 9434/1.8=69...(7) QE PHE 38 + HG3 LYS 123 OK 46 73 90 69 2.5-8.0 10332/2.9=20...(8) HZ PHE 38 + HG3 LYS 123 OK 25 78 60 54 4.0-9.4 ~10332=17, 9463/1.8=16...(6) Violated in 1 structures by 0.00 A. Peak 9465 from cnoeabs.peaks (0.71, 1.51, 31.59 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 9466 from cnoeabs.peaks (1.99, 0.34, 22.91 ppm; 6.59 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 122 + HG2 LYS 123 OK 97 97 100 100 2.3-7.2 9457/1.8=95...(35) HB3 ARG 124 + HG2 LYS 123 OK 75 83 100 91 6.3-7.8 7552/4.8=74, ~10671=37...(5) HB3 GLU 37 - HG2 LYS 123 lone 2 90 70 3 3.4-15.7 HB2 GLU 37 - HG2 LYS 123 lone 2 85 75 3 4.7-15.9 QE MET 113 - HG2 LYS 123 far 0 100 0 - 8.6-14.1 Violated in 1 structures by 0.00 A. Peak 9468 from cnoeabs.peaks (1.98, 2.35, 41.80 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.57: HG3 GLU 122 + HE2 LYS 123 OK 57 71 80 100 3.8-6.7 1.8/9469=72...(25) HB2 LYS 34 - HE2 LYS 123 far 14 90 15 - 3.7-22.0 HB3 ARG 124 - HE2 LYS 123 far 0 100 0 - 7.0-9.2 QE MET 113 - HE2 LYS 123 far 0 95 0 - 9.5-15.9 Violated in 14 structures by 0.54 A. Peak 9469 from cnoeabs.peaks (2.06, 2.35, 41.80 ppm; 4.49 A): 1 out of 9 assignments used, quality = 0.68: HG2 GLU 122 + HE2 LYS 123 OK 68 90 75 100 2.7-7.4 1.8/9468=83, 3.0/9468=50...(28) HB3 LYS 34 - HE2 LYS 123 far 9 57 15 - 4.7-21.6 HD2 ARG 49 - HE2 LYS 123 far 5 98 5 - 5.0-15.3 HG2 PRO 118 - HE2 LYS 123 far 4 71 5 - 5.4-13.9 HA ARG 35 - HE2 LYS 123 far 0 100 0 - 6.2-18.5 HB2 PRO 129 - HE2 LYS 123 far 0 92 0 - 7.4-15.0 HB2 PRO 33 - HE2 LYS 123 far 0 78 0 - 8.9-25.8 HG3 PRO 33 - HE2 LYS 123 far 0 65 0 - 9.4-27.0 HB3 LYS 36 - HE2 LYS 123 far 0 60 0 - 9.8-18.4 Violated in 15 structures by 1.00 A. Peak 9470 from cnoeabs.peaks (1.97, 1.12, 27.29 ppm; 4.78 A): 3 out of 11 assignments used, quality = 0.71: HB3 GLU 122 + HD2 LYS 123 OK 43 65 65 100 1.8-7.5 9468/3.0=57, 3.0/9453=53...(46) QE MET 59 + HG LEU 64 OK 34 38 90 98 3.5-7.5 10409/2.1=61, ~8374=26...(24) HB2 GLN 111 + HG LEU 64 OK 24 27 90 100 4.5-6.7 ~8373=53, ~8373=51...(21) HB ILE 56 - HG LEU 64 poor 10 48 20 - 4.5-9.7 HB3 ARG 124 - HD2 LYS 123 poor 8 99 25 34 5.9-8.8 9466/2.9=18, ~10055=13 HB VAL 63 - HG LEU 64 far 2 37 5 - 5.6-8.2 HB2 LYS 34 - HD2 LYS 123 lone 0 100 35 1 5.4-22.3 QE MET 113 - HG LEU 64 far 0 34 0 - 8.1-12.6 QE MET 113 - HD2 LYS 123 far 0 73 0 - 8.6-15.7 HB3 PRO 98 - HG LEU 64 far 0 44 0 - 8.7-11.5 HB2 LYS 34 - HG LEU 64 far 0 55 0 - 9.6-17.4 Violated in 2 structures by 0.03 A. Peak 9477 from cnoeabs.peaks (0.79, 3.30, 41.21 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 126 + HD2 ARG 124 OK 100 100 100 100 2.4-4.2 2.1/10254=76, 10682=64...(31) QG2 THR 74 + HD2 ARG 124 OK 81 99 85 97 2.4-7.4 9479/1.8=37, 10682=36...(13) QD1 LEU 79 - HD2 ARG 124 far 0 97 0 - 7.3-11.1 QD2 LEU 95 - HD2 ARG 124 far 0 93 0 - 7.6-14.9 HG LEU 42 - HD2 ARG 124 far 0 73 0 - 8.2-13.4 QD1 LEU 95 - HD2 ARG 124 far 0 71 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 9478 from cnoeabs.peaks (0.62, 3.30, 41.21 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 126 + HD2 ARG 124 OK 96 96 100 100 3.3-5.1 10254=91, 9480/1.8=85...(31) QD2 LEU 79 - HD2 ARG 124 far 15 99 15 - 5.7-10.8 QD1 ILE 56 - HD2 ARG 124 far 0 63 0 - 8.4-15.9 QD2 LEU 64 - HD2 ARG 124 far 0 99 0 - 9.5-14.5 Violated in 3 structures by 0.01 A. Peak 9479 from cnoeabs.peaks (0.80, 3.22, 41.21 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 126 + HD3 ARG 124 OK 97 97 100 100 1.8-4.3 2.1/9480=75...(28) QG2 THR 74 + HD3 ARG 124 OK 71 87 85 97 1.7-7.0 9477/1.8=34...(15) QD1 LEU 79 - HD3 ARG 124 far 0 83 0 - 6.7-9.9 QD2 LEU 95 - HD3 ARG 124 far 0 73 0 - 7.7-14.5 HG LEU 42 - HD3 ARG 124 far 0 93 0 - 8.6-13.6 QD1 LEU 95 - HD3 ARG 124 far 0 92 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 9480 from cnoeabs.peaks (0.62, 3.22, 41.21 ppm; 5.21 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 126 + HD3 ARG 124 OK 96 96 100 100 2.2-4.6 10254/1.8=91...(29) QD2 LEU 79 - HD3 ARG 124 poor 20 99 20 - 4.5-9.8 QD2 LEU 64 - HD3 ARG 124 far 0 99 0 - 9.0-14.5 QD1 ILE 56 - HD3 ARG 124 far 0 63 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 9481 from cnoeabs.peaks (0.80, 1.80, 31.29 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 126 + HB2 ARG 124 OK 99 99 100 100 1.4-3.8 2.1/9482=60, ~9495=59...(38) QG2 THR 74 + HB2 ARG 124 OK 86 95 95 96 2.0-7.3 9484/1.8=33...(16) QD1 LEU 79 - HB2 ARG 124 far 0 92 0 - 6.1-9.5 HG LEU 42 - HB2 ARG 124 far 0 85 0 - 8.2-12.7 QD2 LEU 95 - HB2 ARG 124 far 0 85 0 - 8.3-12.4 QG1 VAL 80 - HB3 ARG 145 far 0 90 0 - 8.3-19.8 QD1 LEU 79 - HB3 ARG 145 far 0 78 0 - 8.5-20.3 QD1 LEU 95 - HB3 ARG 145 far 0 69 0 - 9.1-25.1 QD1 LEU 95 - HB2 ARG 124 far 0 83 0 - 9.4-13.8 QG1 VAL 80 - HB2 ARG 124 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 9482 from cnoeabs.peaks (0.64, 1.80, 31.29 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 126 + HB2 ARG 124 OK 99 99 100 100 1.8-4.5 9495/1.8=94...(36) QD2 LEU 79 - HB2 ARG 124 poor 10 73 35 39 5.0-8.7 9483/1.8=21...(5) QD2 LEU 39 - HB2 ARG 124 far 0 73 0 - 7.3-12.3 QD2 LEU 64 - HB3 ARG 145 far 0 82 0 - 7.5-20.5 QD2 LEU 66 - HB2 ARG 124 far 0 71 0 - 8.1-12.3 QD2 LEU 79 - HB3 ARG 145 far 0 60 0 - 9.1-20.5 QD2 LEU 66 - HB3 ARG 145 far 0 58 0 - 9.5-22.7 Violated in 0 structures by 0.00 A. Peak 9483 from cnoeabs.peaks (0.63, 1.97, 31.29 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 126 + HB3 ARG 124 OK 99 99 100 100 2.2-4.0 9495=98, 2.1/11081=79...(43) QD2 LEU 79 + HB3 ARG 124 OK 41 97 65 64 5.1-8.3 8735=28, 4295/11081=22...(8) QD1 LEU 126 - HB2 LYS 34 far 0 55 0 - 8.5-20.5 QD2 LEU 79 - HB2 LYS 34 far 0 53 0 - 8.8-19.0 QD2 LEU 64 - HB2 LYS 34 far 0 58 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 9484 from cnoeabs.peaks (0.80, 1.97, 31.29 ppm; 4.59 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 126 + HB3 ARG 124 OK 99 99 100 100 1.5-3.4 2.1/9495=90...(36) QG2 THR 74 + HB3 ARG 124 OK 89 95 95 99 2.5-6.3 9481/1.8=40...(17) QD1 LEU 79 - HB3 ARG 124 far 0 92 0 - 6.3-9.0 HG LEU 42 - HB3 ARG 124 far 0 85 0 - 6.5-12.0 QG2 THR 74 - HB2 LYS 34 far 0 50 0 - 7.0-17.8 QD2 LEU 95 - HB2 LYS 34 far 0 43 0 - 7.2-15.0 HG LEU 42 - HB2 LYS 34 far 0 43 0 - 7.5-15.9 QD2 LEU 126 - HB2 LYS 34 far 0 56 0 - 8.2-21.4 QD2 LEU 95 - HB3 ARG 124 far 0 85 0 - 8.7-12.9 QD1 LEU 95 - HB2 LYS 34 far 0 41 0 - 8.8-17.3 QD1 LEU 95 - HB3 ARG 124 far 0 83 0 - 9.5-14.3 QG1 VAL 80 - HB3 ARG 124 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 9486 from cnoeabs.peaks (4.16, 3.30, 41.21 ppm; 5.20 A): 4 out of 6 assignments used, quality = 0.95: HG1 THR 74 + HD2 ARG 124 OK 76 93 85 96 2.4-8.8 3.0/9477=38, ~9479=28...(18) HA GLU 120 + HD2 ARG 124 OK 49 99 90 54 4.4-6.9 4299/10254=24...(8) HA LEU 126 + HD2 ARG 124 OK 39 99 40 99 5.5-8.1 4.0/10254=72...(10) HA3 GLY 125 + HD2 ARG 124 OK 32 100 50 65 4.3-8.0 ~7564=24, ~4249=21...(7) HA PHE 38 - HD2 ARG 124 far 0 95 0 - 8.3-17.3 HA LYS 76 - HD2 ARG 124 far 0 100 0 - 8.6-14.6 Violated in 1 structures by 0.02 A. Peak 9492 from cnoeabs.peaks (3.71, 0.64, 24.26 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: HB THR 74 + QD1 LEU 126 OK 100 100 100 100 1.7-3.8 8605=86, 3.0/9493=62...(42) HA ILE 91 - QD1 LEU 126 far 0 97 0 - 7.6-10.4 HA LEU 108 - QD1 LEU 126 far 0 97 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 9493 from cnoeabs.peaks (3.39, 0.64, 24.26 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.98: HA THR 74 + QD1 LEU 126 OK 98 98 100 100 1.8-4.0 8603=88, 3.0/9492=61...(44) HB3 TYR 112 - QD1 LEU 126 far 0 87 0 - 6.0-11.2 Violated in 1 structures by 0.00 A. Peak 9494 from cnoeabs.peaks (2.30, 0.64, 24.26 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.92: HG2 GLU 120 + QD1 LEU 126 OK 76 100 90 84 2.0-5.9 10340/7578=20...(19) HG3 GLU 120 + QD1 LEU 126 OK 68 83 100 82 1.7-4.7 3.8/4299=17...(19) HG3 GLU 75 - QD1 LEU 126 far 15 99 15 - 4.1-7.6 HG3 GLU 81 - QD1 LEU 126 far 5 99 5 - 5.2-9.5 HB3 MET 113 - QD1 LEU 126 far 0 73 0 - 6.3-12.3 HG2 GLU 131 - QD1 LEU 126 far 0 81 0 - 6.8-10.9 HG2 GLU 90 - QD1 LEU 126 far 0 78 0 - 9.1-12.8 Violated in 2 structures by 0.04 A. Peak 9495 from cnoeabs.peaks (1.97, 0.64, 24.26 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 124 + QD1 LEU 126 OK 100 100 100 100 2.2-4.0 11081/2.1=70...(44) HB3 GLU 75 - QD1 LEU 126 poor 20 100 20 - 2.1-8.1 QE MET 113 - QD1 LEU 126 poor 16 81 20 - 4.5-10.3 HB2 LYS 34 - QD1 LEU 126 far 0 99 0 - 8.5-20.5 HB2 GLN 111 - QD1 LEU 126 far 0 68 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 9496 from cnoeabs.peaks (8.24, 0.64, 24.26 ppm; 4.26 A): 3 out of 4 assignments used, quality = 1.00: H GLY 125 + QD1 LEU 126 OK 98 98 100 100 1.8-4.9 3.6/10342=54...(24) H THR 74 + QD1 LEU 126 OK 90 90 100 100 2.5-4.2 3.0/9493=73, 4.0/9492=56...(23) H ARG 124 + QD1 LEU 126 OK 64 71 90 100 3.7-6.1 3.0/10342=62...(21) H ILE 136 - QD1 LEU 126 far 0 81 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 9497 from cnoeabs.peaks (8.33, 0.64, 24.26 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: H GLY 78 + QD1 LEU 126 OK 99 99 100 100 3.0-5.2 8701=78, 3.0/10253=75...(24) H ASN 128 - QD1 LEU 126 far 3 65 5 - 5.5-7.8 Violated in 6 structures by 0.15 A. Peak 9501 from cnoeabs.peaks (2.46, 3.84, 64.70 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 131 + HB2 SER 127 OK 95 100 95 100 3.4-6.8 10394/7596=66...(11) HG3 GLU 131 + HB2 SER 127 OK 90 90 100 100 2.5-5.7 10288=77, 10396/7596=59...(11) Violated in 0 structures by 0.00 A. Peak 9502 from cnoeabs.peaks (2.46, 3.99, 64.70 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.96: HB3 GLU 131 + HB3 SER 127 OK 84 100 85 99 4.4-6.5 10394/7597=63...(11) HG3 GLU 131 + HB3 SER 127 OK 75 90 85 98 3.6-6.9 10288/1.8=58...(10) Violated in 5 structures by 0.14 A. Peak 9503 from cnoeabs.peaks (2.60, 5.26, 50.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.92: HB3 PRO 129 + HA ASN 128 OK 92 92 100 100 4.8-5.0 3.0/4347=82, 3.0/4349=81...(38) HB2 GLU 120 - HA ASN 128 far 0 100 0 - 6.1-11.5 Violated in 20 structures by 0.26 A. Peak 9504 from cnoeabs.peaks (2.27, 5.26, 50.43 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.4-4.8 9528=100, 2.3/4347=85...(34) HG2 GLU 131 - HA ASN 128 far 0 97 0 - 6.0-7.8 HB3 MET 113 - HA ASN 128 far 0 99 0 - 9.3-14.7 HG2 MET 113 - HA ASN 128 far 0 95 0 - 9.6-14.7 Violated in 20 structures by 0.22 A. Peak 9505 from cnoeabs.peaks (2.08, 5.26, 50.43 ppm; 4.63 A): 2 out of 5 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.5-5.8 3.0/4347=83, 3.0/4349=82...(31) HB2 GLU 131 + HA ASN 128 OK 69 99 70 100 4.8-6.8 9500/2.9=71, ~10394=46...(24) HG2 GLU 122 - HA ASN 128 poor 20 100 20 - 4.5-11.0 HG2 PRO 118 - HA ASN 128 far 10 99 10 - 5.6-11.2 HD2 ARG 49 - HA ASN 128 far 0 99 0 - 7.8-13.5 Violated in 19 structures by 0.36 A. Peak 9506 from cnoeabs.peaks (3.93, 2.79, 39.64 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HB2 ASN 128 OK 98 98 100 100 2.0-3.3 1.8/9526=50...(51) HD3 PRO 129 + HB2 ASN 128 OK 97 97 100 100 3.5-4.5 9525/1.8=59, 9526=51...(49) Violated in 0 structures by 0.00 A. Peak 9507 from cnoeabs.peaks (3.94, 2.99, 39.64 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HB3 ASN 128 OK 99 99 100 100 2.9-3.8 9525=61, 9526/1.8=44...(47) HD2 PRO 129 + HB3 ASN 128 OK 93 93 100 100 1.8-2.6 1.8/9525=52, 10275=41...(47) Violated in 0 structures by 0.00 A. Peak 9515 from cnoeabs.peaks (2.07, 2.99, 39.64 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.99: HB2 GLU 131 + HB3 ASN 128 OK 93 93 100 100 4.2-6.1 4.0/10357=54...(30) HB2 PRO 129 + HB3 ASN 128 OK 90 100 90 100 5.7-6.3 2.3/9516=80, 3.0/9525=77...(41) HG2 GLU 122 - HB3 ASN 128 far 10 100 10 - 6.0-13.0 HG2 PRO 118 - HB3 ASN 128 far 0 93 0 - 6.4-12.1 HD2 ARG 49 - HB3 ASN 128 far 0 100 0 - 8.6-14.0 Violated in 13 structures by 0.23 A. Peak 9516 from cnoeabs.peaks (2.28, 2.99, 39.64 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.96: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 4.0-5.2 2.3/9525=84...(42) HG2 GLU 131 + HB3 ASN 128 OK 25 100 25 100 5.8-7.6 9511/3.4=62...(26) HG2 GLU 120 - HB3 ASN 128 far 0 76 0 - 7.0-11.8 Violated in 1 structures by 0.01 A. Peak 9517 from cnoeabs.peaks (2.46, 2.99, 39.64 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 131 + HB3 ASN 128 OK 100 100 100 100 3.2-4.7 10394/7600=59...(33) HG3 GLU 131 + HB3 ASN 128 OK 77 90 85 100 4.4-6.6 10396/7600=52...(26) Violated in 0 structures by 0.00 A. Peak 9518 from cnoeabs.peaks (2.45, 2.79, 39.64 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 131 + HB2 ASN 128 OK 99 99 100 100 1.5-3.2 10394/7599=58...(35) HG3 GLU 131 + HB2 ASN 128 OK 99 99 100 100 3.1-5.0 10396/7599=61...(29) HB3 PRO 118 - HB2 ASN 128 poor 12 60 20 - 4.7-10.7 HG2 GLN 133 - HB2 ASN 128 far 0 68 0 - 7.8-10.4 HG3 GLN 133 - HB2 ASN 128 far 0 65 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 9519 from cnoeabs.peaks (2.27, 2.79, 39.64 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 128 OK 98 98 100 100 3.6-5.7 9516/1.8=81, 2.3/9526=78...(46) HG2 GLU 131 + HB2 ASN 128 OK 95 100 95 100 4.2-6.1 9511/7612=61...(25) HG2 GLU 120 - HB2 ASN 128 far 0 65 0 - 6.9-11.6 Violated in 0 structures by 0.00 A. Peak 9520 from cnoeabs.peaks (0.90, 3.84, 64.70 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 80 + HB2 SER 127 OK 99 99 100 100 1.9-3.8 8747=98, 9991/1.8=97...(20) QG2 ILE 91 - HB2 SER 127 far 0 71 0 - 9.2-12.6 QG2 ILE 136 - HB2 SER 127 far 0 85 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 9521 from cnoeabs.peaks (0.89, 3.99, 64.70 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 SER 127 OK 100 100 100 100 2.6-4.5 9951=98, 8747/1.8=95...(16) Violated in 0 structures by 0.00 A. Peak 9524 from cnoeabs.peaks (0.86, 2.79, 39.64 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.58: QG2 VAL 80 + HB2 ASN 128 OK 58 60 100 97 4.0-5.2 9552/10359=58...(11) QG2 ILE 83 - HB2 ASN 128 far 0 98 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 9525 from cnoeabs.peaks (2.97, 3.94, 50.80 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASN 128 + HD3 PRO 129 OK 96 96 100 100 2.9-3.8 1.8/9526=61, 3.0/4349=56...(47) Violated in 5 structures by 0.03 A. Peak 9526 from cnoeabs.peaks (2.80, 3.94, 50.80 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASN 128 + HD3 PRO 129 OK 100 100 100 100 3.5-4.5 1.8/9525=89, 3.0/4349=72...(51) HB2 ASN 130 - HD3 PRO 129 far 0 73 0 - 6.6-7.5 HB3 TYR 119 - HD3 PRO 129 far 0 89 0 - 7.7-10.1 Violated in 10 structures by 0.05 A. Peak 9527 from cnoeabs.peaks (2.97, 2.26, 27.79 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASN 128 + HG3 PRO 129 OK 87 87 100 100 4.0-5.2 9525/2.3=91...(42) Violated in 1 structures by 0.02 A. Peak 9528 from cnoeabs.peaks (5.26, 2.26, 27.79 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG3 PRO 129 OK 100 100 100 100 4.4-4.8 9504=98, 4347/2.3=84...(34) Violated in 20 structures by 0.25 A. Peak 9529 from cnoeabs.peaks (5.26, 2.17, 27.79 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG2 PRO 129 OK 100 100 100 100 4.4-4.8 10362=99, 4347/2.3=91...(37) Violated in 4 structures by 0.01 A. Peak 9530 from cnoeabs.peaks (6.55, 2.59, 31.98 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.89: QE TYR 117 + HB3 PRO 129 OK 89 99 90 100 2.7-8.1 10613/1.8=79...(8) Violated in 3 structures by 0.33 A. Peak 9531 from cnoeabs.peaks (6.55, 2.17, 27.79 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.80: QE TYR 117 + HG2 PRO 129 OK 80 95 85 99 4.4-9.7 9532/1.8=75, 9530/2.3=73...(9) HZ3 TRP 88 - HB3 LYS 86 far 0 44 0 - 9.8-11.7 Violated in 15 structures by 0.87 A. Peak 9532 from cnoeabs.peaks (6.56, 2.26, 27.79 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.90: QE TYR 117 + HG3 PRO 129 OK 90 100 90 100 3.9-9.0 9531/1.8=74, 9530/2.3=73...(8) Violated in 11 structures by 0.72 A. Peak 9533 from cnoeabs.peaks (6.99, 4.57, 55.90 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.95: HD22 ASN 130 + HA ASN 130 OK 95 95 100 100 3.6-5.0 4.4=95, 1.7/7632=88...(13) HD22 ASN 128 - HA ASN 130 far 0 95 0 - 7.7-9.1 HZ PHE 45 - HA ASN 130 far 0 81 0 - 8.0-12.6 Violated in 3 structures by 0.08 A. Peak 9539 from cnoeabs.peaks (2.44, 2.82, 37.39 ppm; 4.61 A): 3 out of 5 assignments used, quality = 0.93: HB3 GLU 131 + HB2 ASN 130 OK 84 89 95 100 4.1-6.2 1.8/9541=76, 9569/1.8=72...(20) HG3 GLU 131 + HB2 ASN 130 OK 40 100 40 100 4.8-8.4 4461/4423=70...(17) HG2 GLN 133 + HB2 ASN 130 OK 22 92 25 96 5.1-7.5 8179/3.0=72...(10) HB3 PRO 118 - HB2 ASN 130 far 0 87 0 - 6.4-11.0 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 6.5-8.3 Violated in 5 structures by 0.11 A. Peak 9540 from cnoeabs.peaks (2.26, 2.82, 37.39 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 130 OK 100 100 100 100 4.3-6.2 7620/4417=97...(11) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 5.1-7.9 2.9/9541=98, ~9566=90...(18) HB3 MET 113 - HB2 ASN 130 far 0 98 0 - 9.5-13.5 HG2 MET 113 - HB2 ASN 130 far 0 97 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 9541 from cnoeabs.peaks (2.11, 2.82, 37.39 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.57: HB2 GLU 131 + HB2 ASN 130 OK 57 71 80 100 4.9-6.8 ~9569=67, 4.0/4423=66...(17) HG3 PRO 118 - HB2 ASN 130 far 4 71 5 - 5.4-12.5 HG2 PRO 118 - HB2 ASN 130 far 0 71 0 - 6.3-11.8 Violated in 20 structures by 0.99 A. Peak 9542 from cnoeabs.peaks (2.44, 2.94, 37.39 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.96: HB3 GLU 131 + HB3 ASN 130 OK 96 96 100 100 4.8-5.6 9569=83, 4.0/7646=70...(20) HB3 PRO 118 - HB3 ASN 130 poor 10 76 40 34 5.4-9.7 10285/4410=12...(5) HG3 GLU 131 - HB3 ASN 130 far 10 100 10 - 5.9-8.1 HG2 GLN 133 - HB3 ASN 130 far 8 83 10 - 5.3-7.9 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 6.7-8.9 QE MET 46 - HB3 ASN 130 far 0 73 0 - 9.5-14.4 Violated in 19 structures by 0.38 A. Peak 9543 from cnoeabs.peaks (2.27, 2.94, 37.39 ppm; 5.87 A): 2 out of 5 assignments used, quality = 0.99: HG3 PRO 129 + HB3 ASN 130 OK 98 98 100 100 3.0-5.0 7620/7625=88...(15) HG2 GLU 131 + HB3 ASN 130 OK 35 100 35 100 6.3-7.7 2.9/9569=85, 5.0/7646=78...(14) HG2 GLU 120 - HB3 ASN 130 far 0 65 0 - 9.1-14.6 HB3 MET 113 - HB3 ASN 130 far 0 100 0 - 9.7-13.6 HG2 MET 113 - HB3 ASN 130 far 0 81 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 9544 from cnoeabs.peaks (2.11, 2.94, 37.39 ppm; 5.59 A): 2 out of 4 assignments used, quality = 0.93: HB2 GLU 131 + HB3 ASN 130 OK 83 83 100 100 5.8-6.6 9541/1.8=95, 1.8/9569=89...(17) HB2 PRO 129 + HB3 ASN 130 OK 57 57 100 100 3.8-4.7 4.1/7625=91, 2.3/9543=53...(13) HG2 PRO 118 - HB3 ASN 130 poor 19 83 50 45 5.8-10.7 2.3/9542=26, ~10285=10...(4) HG2 GLU 122 - HB3 ASN 130 far 9 60 15 - 6.8-15.2 Violated in 0 structures by 0.00 A. Peak 9554 from cnoeabs.peaks (0.81, 4.14, 58.26 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.93: QG1 VAL 80 + HA GLU 131 OK 93 93 100 100 3.6-4.6 10404/3.0=75...(26) QD1 LEU 79 - HA GLU 131 far 0 60 0 - 6.5-10.4 QD2 LEU 126 - HA GLU 131 far 0 83 0 - 8.0-12.7 QG2 THR 74 - HA GLU 131 far 0 65 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 9555 from cnoeabs.peaks (0.90, 4.14, 58.26 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HA GLU 131 OK 100 100 100 100 3.5-4.4 8752/3.0=81, 2.1/9554=78...(23) QG2 ILE 136 - HA GLU 131 far 0 95 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 9556 from cnoeabs.peaks (1.51, 2.45, 30.00 ppm; 5.55 A): 2 out of 2 assignments used, quality = 0.93: QB ALA 135 + HB3 GLU 131 OK 82 92 90 99 6.1-7.4 10320/2.9=72...(13) QB ALA 134 + HB3 GLU 131 OK 60 60 100 100 4.8-5.5 9550/4447=75...(10) Violated in 0 structures by 0.00 A. Peak 9557 from cnoeabs.peaks (0.80, 2.45, 30.00 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 4.0-4.9 8759/1.8=93, ~8752=63...(31) QD1 LEU 79 - HB3 GLU 131 far 0 83 0 - 6.1-10.1 QD2 LEU 126 - HB3 GLU 131 far 0 97 0 - 6.2-10.7 QG2 THR 74 - HB3 GLU 131 far 0 87 0 - 7.0-11.8 Violated in 12 structures by 0.15 A. Peak 9558 from cnoeabs.peaks (0.91, 2.45, 30.00 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 80 + HB3 GLU 131 OK 95 95 100 100 3.3-3.9 10291/1.8=98...(38) QG2 ILE 136 - HB3 GLU 131 far 0 73 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9559 from cnoeabs.peaks (0.79, 2.27, 36.81 ppm; 3.92 A): 4 out of 11 assignments used, quality = 0.99: QG1 VAL 80 + HG2 GLU 131 OK 97 97 100 100 1.7-3.9 8759/2.9=61, 2.1/8751=52...(27) QG2 THR 74 + HG3 GLU 75 OK 33 68 55 88 3.4-6.6 4.3/6798=42, 9968/3.9=29...(18) QD1 LEU 72 + HG3 GLU 75 OK 33 34 100 96 2.2-5.1 ~11609=33, 8633/1.8=25...(23) QD2 LEU 72 + HG3 GLU 75 OK 28 41 70 98 2.3-5.9 ~8637=34, ~8630=33...(24) QD1 LEU 79 - HG2 GLU 131 far 10 100 10 - 4.5-10.0 QD2 LEU 126 - HG3 GLU 75 far 0 68 0 - 5.8-9.4 QD2 LEU 126 - HG2 GLU 131 far 0 100 0 - 6.0-11.7 QD2 LEU 95 - HG3 GLU 75 far 0 65 0 - 6.2-11.5 QD1 LEU 95 - HG3 GLU 75 far 0 32 0 - 6.9-10.9 QD1 LEU 79 - HG3 GLU 75 far 0 67 0 - 7.1-10.5 QG2 THR 74 - HG2 GLU 131 far 0 100 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 9561 from cnoeabs.peaks (1.49, 2.44, 36.81 ppm; 6.41 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 134 + HG3 GLU 131 OK 97 97 100 100 3.8-5.4 4439/4462=97...(10) HG LEU 126 - HG3 GLU 131 poor 17 68 25 - 6.4-11.9 Violated in 0 structures by 0.00 A. Peak 9562 from cnoeabs.peaks (0.80, 2.44, 36.81 ppm; 5.53 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.5-4.7 8759/2.9=96, 2.1/9563=87...(30) QD1 LEU 79 - HG3 GLU 131 poor 14 92 30 52 4.1-10.6 2428/9563=27...(9) QD2 LEU 126 - HG3 GLU 131 far 5 99 5 - 4.8-11.4 QG2 THR 74 - HG3 GLU 131 far 0 95 0 - 7.1-12.5 Violated in 0 structures by 0.00 A. Peak 9565 from cnoeabs.peaks (2.80, 2.44, 36.81 ppm; 5.56 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 128 + HG3 GLU 131 OK 100 100 100 100 3.1-5.0 7599/10396=78...(31) HB2 ASN 130 + HG3 GLU 131 OK 67 78 85 100 4.8-8.4 1.8/9566=88, 4.7/4461=79...(18) HB3 ASN 84 - HG3 GLU 131 far 0 83 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 9566 from cnoeabs.peaks (2.96, 2.44, 36.81 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.42: HB3 ASN 130 + HG3 GLU 131 OK 42 85 50 100 5.9-8.1 9569/2.9=85...(14) Violated in 20 structures by 1.62 A. Peak 9567 from cnoeabs.peaks (2.75, 2.27, 36.81 ppm; 5.84 A): 2 out of 9 assignments used, quality = 0.79: HE2 LYS 76 + HG3 GLU 75 OK 61 68 95 94 5.3-7.9 7.4/6810=36, ~8635=29...(15) HE3 LYS 76 + HG3 GLU 75 OK 46 65 75 94 5.1-7.8 7.4/6810=36, ~8635=29...(16) HB3 ASN 84 - HG2 GLU 131 far 7 65 10 - 6.6-9.6 HB3 GLU 120 - HG3 GLU 75 far 0 36 0 - 7.5-12.9 HB3 TYR 70 - HG3 GLU 75 far 0 41 0 - 8.0-10.7 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 8.1-15.0 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 8.3-12.6 HB3 ASP 137 - HG3 GLU 142 far 0 84 0 - 9.2-12.5 HB3 ASP 137 - HG2 GLU 131 far 0 99 0 - 9.2-11.0 Violated in 10 structures by 0.21 A. Peak 9568 from cnoeabs.peaks (2.97, 2.27, 36.81 ppm; 5.61 A): 2 out of 10 assignments used, quality = 0.90: HB3 ASN 128 + HG2 GLU 131 OK 70 83 85 100 5.8-7.6 3.4/9511=81, 3.9/9499=76...(26) HA VAL 71 + HG3 GLU 75 OK 66 66 100 100 4.2-6.3 2081/8512=92...(20) HB3 ASN 130 - HG2 GLU 131 far 9 60 15 - 6.3-7.7 HE3 LYS 93 - HG3 GLU 75 far 6 41 15 - 6.2-14.6 HB2 PHE 106 - HG3 GLU 142 far 4 78 5 - 6.2-16.7 HE2 LYS 93 - HG3 GLU 75 far 3 58 5 - 7.0-15.0 HA VAL 82 - HG3 GLU 75 far 0 55 0 - 8.0-10.1 HE3 LYS 85 - HG3 GLU 75 far 0 48 0 - 8.8-14.3 HB2 ASP 30 - HG3 GLU 75 far 0 60 0 - 9.2-20.0 HE2 LYS 85 - HG3 GLU 75 far 0 56 0 - 9.4-13.6 Violated in 2 structures by 0.01 A. Peak 9569 from cnoeabs.peaks (2.95, 2.45, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.8-5.6 ~9541=95, 9566/2.9=94...(20) Violated in 0 structures by 0.00 A. Peak 9570 from cnoeabs.peaks (7.16, 0.40, 25.33 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 117 + QD2 LEU 132 OK 90 90 100 100 1.5-3.9 2.2/9571=79...(20) QE TYR 115 - QD2 LEU 132 far 0 100 0 - 7.9-9.7 QD PHE 106 - QD2 LEU 132 far 0 73 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 9571 from cnoeabs.peaks (6.56, 0.40, 25.33 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QD2 LEU 132 OK 100 100 100 100 2.8-5.3 2.2/9570=66, 9411=65...(12) Violated in 4 structures by 0.22 A. Peak 9572 from cnoeabs.peaks (3.83, 0.40, 25.33 ppm; 4.86 A): 4 out of 5 assignments used, quality = 1.00: HA GLN 133 + QD2 LEU 132 OK 100 100 100 100 4.2-5.5 9619=88, 9618/9686=87...(24) HD2 PRO 118 + QD2 LEU 132 OK 98 100 100 99 1.7-5.3 4.6/9570=58, 1.8/4503=45...(25) HB2 SER 127 + QD2 LEU 132 OK 60 97 70 88 4.9-7.2 8747/9596=79...(4) HA THR 110 + QD2 LEU 132 OK 55 83 70 95 5.2-7.7 9280/9330=65...(11) HA LEU 66 - QD2 LEU 132 far 0 98 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 9575 from cnoeabs.peaks (2.73, 0.40, 25.33 ppm; 4.73 A): 2 out of 11 assignments used, quality = 0.96: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.6-4.6 3.3/9330=93, 9328=91...(34) HE2 LYS 114 + QD2 LEU 132 OK 34 76 55 81 4.4-9.2 3727/9330=27...(11) HB3 GLU 120 - QD2 LEU 132 lone 11 97 95 12 2.3-6.3 4023/10368=6...(4) HB3 TYR 70 - QD2 LEU 132 poor 6 99 25 25 5.1-8.5 8725/8738=14, 1.8/9573=8...(4) HB3 CYS 121 - QD2 LEU 132 lone 1 68 45 4 2.1-8.5 4.7/9452=3 HB3 MET 46 - QD2 LEU 132 far 0 92 0 - 7.3-10.4 HE3 LYS 76 - QD2 LEU 132 far 0 68 0 - 7.5-12.3 HB2 PHE 38 - QD2 LEU 132 far 0 99 0 - 8.1-15.3 HB2 ASN 84 - QD2 LEU 132 far 0 83 0 - 8.2-11.0 HB3 ASP 137 - QD2 LEU 132 far 0 97 0 - 8.2-9.7 HE2 LYS 76 - QD2 LEU 132 far 0 78 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 9576 from cnoeabs.peaks (2.25, 0.40, 25.33 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 132 OK 100 100 100 100 1.5-4.8 3.3/9330=66, 9325=64...(31) HB3 MET 113 + QD2 LEU 132 OK 80 85 95 99 1.6-5.4 1.8/10301=56...(23) HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 5.4-8.2 HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 6.1-8.1 Violated in 1 structures by 0.03 A. Peak 9577 from cnoeabs.peaks (1.99, 0.40, 25.33 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: QE MET 113 + QD2 LEU 132 OK 100 100 100 100 1.4-3.6 9330=100, 9329/2.1=69...(29) HG3 GLU 122 - QD2 LEU 132 far 0 97 0 - 5.1-9.8 HB3 ARG 124 - QD2 LEU 132 far 0 85 0 - 5.6-9.4 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 7.2-9.7 QE MET 59 - QD2 LEU 132 far 0 100 0 - 9.0-11.9 Violated in 2 structures by 0.03 A. Peak 9578 from cnoeabs.peaks (2.26, 0.59, 23.59 ppm; 4.67 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 113 + QD1 LEU 132 OK 99 99 100 100 2.1-5.2 3.3/9329=89, 9325/2.1=85...(33) HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 1.7-5.4 4.2/9329=76, 9324/2.1=66...(27) HG2 GLU 131 + QD1 LEU 132 OK 51 89 65 88 4.5-7.4 8751/8755=62...(13) HG3 GLU 81 - QD1 LEU 132 far 0 57 0 - 6.9-9.1 HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 9581 from cnoeabs.peaks (3.12, 0.59, 23.59 ppm; 4.33 A): 3 out of 7 assignments used, quality = 1.00: HD2 ARG 109 + QD1 LEU 132 OK 92 100 95 97 2.8-5.8 9338/9329=54...(17) HA LEU 79 + QD1 LEU 132 OK 92 99 95 98 3.9-5.9 4.8/9983=42, 8714/2.1=36...(18) HA VAL 80 + QD1 LEU 132 OK 85 85 100 100 1.8-3.8 3.2/8755=84, 9983=77...(37) HD3 ARG 145 - QD1 LEU 132 far 5 100 5 - 5.5-19.5 HD2 ARG 145 - QD1 LEU 132 far 0 100 0 - 6.3-19.2 HA ALA 105 - QD1 LEU 132 far 0 99 0 - 8.3-10.5 HB3 PHE 106 - QD1 LEU 132 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 9583 from cnoeabs.peaks (3.84, 0.59, 23.59 ppm; 4.85 A): 4 out of 5 assignments used, quality = 0.99: HA GLN 133 + QD1 LEU 132 OK 97 97 100 100 2.0-4.7 9620=94, 9618/9685=87...(29) HB2 SER 127 + QD1 LEU 132 OK 53 100 55 96 4.6-7.2 8747/8755=89...(7) HA THR 110 + QD1 LEU 132 OK 41 57 90 80 4.5-7.1 9337/9329=36...(11) HD2 PRO 118 + QD1 LEU 132 OK 23 93 25 98 3.5-7.9 4.6/10415=35, ~4503=33...(23) HA LEU 66 - QD1 LEU 132 far 0 85 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 9584 from cnoeabs.peaks (4.61, 1.92, 40.13 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 129 + HB3 LEU 132 OK 100 100 100 100 2.4-5.0 10269/1.8=82...(12) Violated in 1 structures by 0.02 A. Peak 9585 from cnoeabs.peaks (4.61, 1.26, 40.13 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + HB2 LEU 132 OK 100 100 100 100 2.2-5.1 10269=99, 9584/1.8=85...(15) HG1 THR 110 - HB2 LEU 132 far 0 60 0 - 9.2-13.4 Violated in 1 structures by 0.01 A. Peak 9591 from cnoeabs.peaks (4.60, 0.40, 25.33 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 129 + QD2 LEU 132 OK 99 99 100 100 2.9-5.2 10270=93, 10403/7669=53...(13) HA ARG 124 - QD2 LEU 132 far 0 90 0 - 7.7-11.6 Violated in 7 structures by 0.15 A. Peak 9592 from cnoeabs.peaks (4.62, 0.59, 23.59 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.83: HA PRO 129 + QD1 LEU 132 OK 83 92 90 100 4.8-6.8 10270/2.1=80...(13) HG1 THR 110 - QD1 LEU 132 far 13 85 15 - 5.7-8.9 HA GLN 111 - QD1 LEU 132 far 0 85 0 - 7.3-9.7 HA ASN 139 - QD1 LEU 132 far 0 68 0 - 8.5-9.5 HA ARG 124 - QD1 LEU 132 far 0 100 0 - 9.6-13.3 Violated in 20 structures by 0.67 A. Peak 9593 from cnoeabs.peaks (0.89, 1.26, 40.13 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB2 LEU 132 OK 100 100 100 100 1.5-3.3 8754=99, 9987/1.8=91...(36) QG2 ILE 136 - HB2 LEU 132 far 0 98 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 9594 from cnoeabs.peaks (0.89, 1.92, 40.13 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB3 LEU 132 OK 100 100 100 100 1.8-3.9 9947=100, 8754/1.8=96...(38) QG2 ILE 136 - HB3 LEU 132 far 10 98 10 - 5.6-7.8 Violated in 0 structures by 0.00 A. Peak 9595 from cnoeabs.peaks (0.77, 0.40, 25.33 ppm; 3.42 A): 2 out of 9 assignments used, quality = 1.00: QD1 ILE 136 + QD2 LEU 132 OK 97 97 100 100 2.3-3.3 9686=96, 9685/2.1=79...(43) QD1 LEU 79 + QD2 LEU 132 OK 91 92 100 99 1.7-3.7 2.1/8738=68...(30) QG2 THR 74 - QD2 LEU 132 far 9 89 10 - 4.9-8.2 QD2 LEU 126 - QD2 LEU 132 far 7 73 10 - 4.2-8.9 QG2 VAL 73 - QD2 LEU 132 far 0 97 0 - 5.0-6.4 QD1 LEU 108 - QD2 LEU 132 far 0 83 0 - 6.9-9.8 QD2 LEU 95 - QD2 LEU 132 far 0 97 0 - 7.3-11.6 QD2 LEU 72 - QD2 LEU 132 far 0 100 0 - 8.2-11.1 QD1 LEU 72 - QD2 LEU 132 far 0 98 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 9596 from cnoeabs.peaks (0.90, 0.40, 25.33 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.98: QG2 VAL 80 + QD2 LEU 132 OK 98 98 100 100 2.7-4.0 8756=97, 8755/2.1=81...(37) QG2 ILE 136 - QD2 LEU 132 far 8 83 10 - 4.8-5.8 QG2 ILE 91 - QD2 LEU 132 far 0 73 0 - 6.9-8.3 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 7.0-9.6 QG1 VAL 53 - QD2 LEU 132 far 0 100 0 - 7.3-10.7 QD1 LEU 97 - QD2 LEU 132 far 0 78 0 - 9.1-13.4 Violated in 5 structures by 0.05 A. Peak 9597 from cnoeabs.peaks (0.10, 0.59, 23.59 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 73 + QD1 LEU 132 OK 96 97 100 99 3.9-5.5 9598/2.1=84...(13) Violated in 0 structures by 0.00 A. Peak 9599 from cnoeabs.peaks (1.51, 0.40, 25.33 ppm; 4.88 A): 1 out of 8 assignments used, quality = 0.97: QB ALA 135 + QD2 LEU 132 OK 97 97 100 100 4.7-5.6 9628/2.1=94, 10318=93...(26) HD3 LYS 114 - QD2 LEU 132 far 8 83 10 - 5.9-9.3 HB2 GLU 122 - QD2 LEU 132 far 0 100 0 - 6.5-11.1 HB2 LYS 123 - QD2 LEU 132 far 0 100 0 - 7.8-11.9 HD2 LYS 76 - QD2 LEU 132 far 0 85 0 - 8.3-12.8 HG3 LYS 76 - QD2 LEU 132 far 0 92 0 - 9.1-11.1 HG3 LYS 85 - QD2 LEU 132 far 0 99 0 - 9.1-11.3 HG3 PRO 57 - QD2 LEU 132 far 0 99 0 - 9.9-12.5 Violated in 17 structures by 0.29 A. Peak 9600 from cnoeabs.peaks (0.90, 0.59, 23.59 ppm; 2.84 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 80 + QD1 LEU 132 OK 98 98 100 100 1.8-3.2 8755=96, 9596/2.1=45...(32) QG2 ILE 136 + QD1 LEU 132 OK 70 83 85 99 3.9-4.7 3.0/9685=44...(33) HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 6.8-9.2 QG2 ILE 91 - QD1 LEU 132 far 0 73 0 - 6.8-8.6 QG1 VAL 53 - QD1 LEU 132 far 0 100 0 - 7.9-12.2 QD1 LEU 97 - QD1 LEU 132 far 0 78 0 - 9.4-12.7 Violated in 4 structures by 0.03 A. Peak 9601 from cnoeabs.peaks (8.44, 3.83, 58.15 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: H ASP 137 + HA GLN 133 OK 99 99 100 100 3.3-4.2 7755=99, 7752/7740=70...(18) Violated in 0 structures by 0.00 A. Peak 9602 from cnoeabs.peaks (4.19, 2.42, 33.16 ppm; 4.02 A): 4 out of 6 assignments used, quality = 0.94: HA ALA 134 + HG3 GLN 133 OK 71 89 80 100 3.4-6.5 ~9638=37, 2.8/4566=32...(27) HA ALA 134 + HG2 GLN 133 OK 66 89 75 100 4.1-6.7 ~9638=37, 2.8/4566=32...(26) HA PHE 45 + HG2 GLN 47 OK 24 67 50 71 4.2-6.7 6431/4.9=24, 4.9/9794=16...(16) HA PHE 45 + HG3 GLN 47 OK 22 67 45 71 4.3-7.2 6431/4.9=24, 4.9/9794=14...(17) HA PHE 43 - HG2 GLN 47 far 10 98 10 - 4.7-8.8 HA PHE 43 - HG3 GLN 47 far 5 98 5 - 5.1-8.6 Violated in 5 structures by 0.08 A. Peak 9613 from cnoeabs.peaks (1.66, 3.83, 58.15 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 3.1-5.3 2.1/9618=89, 2.3/9617=81...(18) HG2 ARG 140 - HA GLN 133 poor 20 99 20 - 5.4-7.4 HB2 ARG 145 - HA GLN 133 far 0 99 0 - 7.7-17.7 HB2 LYS 114 - HA GLN 133 far 0 97 0 - 8.7-11.2 HG3 ARG 141 - HA GLN 133 far 0 78 0 - 9.7-14.0 Violated in 13 structures by 0.23 A. Peak 9614 from cnoeabs.peaks (1.49, 3.83, 58.15 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 134 + HA GLN 133 OK 97 97 100 100 5.0-5.0 11045=77, 7723/7715=75...(23) HD3 LYS 114 - HA GLN 133 far 0 100 0 - 6.3-13.1 Violated in 20 structures by 0.91 A. Peak 9615 from cnoeabs.peaks (1.19, 3.83, 58.15 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 69 - HA GLN 133 far 0 78 0 - 9.9-13.6 Violated in 20 structures by 4.48 A. Peak 9616 from cnoeabs.peaks (0.98, 3.83, 58.15 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.97: HG12 ILE 136 + HA GLN 133 OK 97 97 100 100 3.7-5.0 2.1/9618=88, 2.3/9617=80...(16) QG2 THR 51 - HA GLN 133 far 0 81 0 - 6.0-8.2 QD1 LEU 116 - HA GLN 133 far 0 98 0 - 9.0-11.4 QD2 LEU 69 - HA GLN 133 far 0 60 0 - 9.4-12.5 Violated in 9 structures by 0.12 A. Peak 9617 from cnoeabs.peaks (0.90, 3.83, 58.15 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.92: QG2 ILE 136 + HA GLN 133 OK 92 92 100 100 3.5-4.1 2.1/4602=68, 3.0/9618=60...(24) QG2 VAL 80 - HA GLN 133 far 0 100 0 - 5.5-5.8 QG1 VAL 53 - HA GLN 133 far 0 99 0 - 9.5-14.1 Violated in 16 structures by 0.16 A. Peak 9618 from cnoeabs.peaks (0.76, 3.83, 58.15 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 136 + HA GLN 133 OK 100 100 100 100 1.6-3.2 9666=78, 2.5/4602=55...(31) QD1 LEU 79 - HA GLN 133 far 0 68 0 - 5.6-8.0 QD2 LEU 108 - HA GLN 133 far 0 71 0 - 9.4-13.3 QG2 VAL 73 - HA GLN 133 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9619 from cnoeabs.peaks (0.39, 3.83, 58.15 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 132 + HA GLN 133 OK 99 99 100 100 4.2-5.5 9686/9618=90...(24) Violated in 2 structures by 0.04 A. Peak 9620 from cnoeabs.peaks (0.59, 3.83, 58.15 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + HA GLN 133 OK 99 99 100 100 2.0-4.7 9685/9618=82...(29) QD2 LEU 79 - HA GLN 133 poor 14 71 20 - 5.1-7.9 Violated in 1 structures by 0.00 A. Peak 9626 from cnoeabs.peaks (1.28, 1.52, 18.21 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.93: HB2 LEU 132 + QB ALA 135 OK 80 89 90 100 4.5-5.9 2.9/4586=77, 3.2/9628=76...(18) HG12 ILE 83 + QB ALA 135 OK 65 65 100 100 3.0-4.8 2.1/10317=92...(25) HG LEU 87 - QB ALA 135 far 0 76 0 - 7.8-11.3 Violated in 2 structures by 0.01 A. Peak 9627 from cnoeabs.peaks (0.80, 1.52, 18.21 ppm; 2.79 A): 1 out of 6 assignments used, quality = 0.95: QG1 VAL 80 + QB ALA 135 OK 95 100 100 95 1.5-2.8 8765/8848=32...(25) QD1 LEU 79 - QB ALA 135 poor 13 93 25 55 3.9-5.9 2408/9646=12, 2400=9...(14) QD2 LEU 126 - QB ALA 135 far 0 100 0 - 7.1-11.6 QG2 THR 74 - QB ALA 135 far 0 96 0 - 7.1-9.8 QD1 LEU 95 - QB ALA 135 far 0 81 0 - 7.7-13.5 QD2 LEU 95 - QB ALA 135 far 0 87 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 9628 from cnoeabs.peaks (0.59, 1.52, 18.21 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + QB ALA 135 OK 100 100 100 100 2.2-3.5 10421=62, 10004/10317=53...(27) QD2 LEU 79 - QB ALA 135 far 0 65 0 - 4.7-6.4 Violated in 4 structures by 0.03 A. Peak 9637 from cnoeabs.peaks (1.90, 1.48, 17.84 ppm; 4.56 A): 2 out of 7 assignments used, quality = 0.99: HB ILE 136 + QB ALA 134 OK 97 99 100 98 5.7-5.9 4602/9614=59...(15) HB3 LEU 132 + QB ALA 134 OK 58 85 70 97 5.7-6.2 3.8/9660=66...(9) HB2 PRO 118 - QB ALA 134 far 0 90 0 - 6.5-11.3 HB2 ARG 140 - QB ALA 134 far 0 78 0 - 8.2-9.7 HG13 ILE 83 - QB ALA 134 far 0 98 0 - 8.3-10.1 HB3 ARG 140 - QB ALA 134 far 0 95 0 - 8.4-10.0 HB3 ARG 141 - QB ALA 134 far 0 89 0 - 8.4-9.7 Violated in 20 structures by 0.64 A. Peak 9638 from cnoeabs.peaks (2.13, 1.48, 17.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.95: HB3 GLN 133 + QB ALA 134 OK 95 96 100 100 4.1-5.1 3.0/9614=48, 4.5/4575=47...(26) HB2 GLN 133 - QB ALA 134 poor 19 97 20 - 4.0-5.6 HG3 PRO 118 - QB ALA 134 far 0 100 0 - 6.1-12.3 Violated in 20 structures by 0.64 A. Peak 9639 from cnoeabs.peaks (2.28, 1.48, 17.84 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 131 + QB ALA 134 OK 100 100 100 100 3.3-4.5 4435/4574=91...(9) HG3 PRO 129 - QB ALA 134 far 0 96 0 - 7.7-9.6 HB3 MET 113 - QB ALA 134 far 0 100 0 - 7.8-9.8 HG2 MET 113 - QB ALA 134 far 0 73 0 - 7.9-10.5 HG3 GLU 81 - QB ALA 134 far 0 96 0 - 9.7-11.4 HG2 GLU 120 - QB ALA 134 far 0 73 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 9640 from cnoeabs.peaks (2.43, 1.48, 17.84 ppm; 3.81 A): 4 out of 6 assignments used, quality = 1.00: HG3 GLU 131 + QB ALA 134 OK 84 99 85 99 3.8-5.4 1.8/9639=69...(10) HB3 GLU 131 + QB ALA 134 OK 82 87 95 99 4.8-5.5 3.0/4574=74...(12) HG2 GLN 133 + QB ALA 134 OK 65 93 70 100 4.5-6.3 2.9/9638=60, 4.0/9614=40...(26) HG3 GLN 133 + QB ALA 134 OK 64 92 70 100 4.5-6.2 2.9/9638=60, 4.0/9614=40...(26) HB3 PRO 118 - QB ALA 134 far 0 89 0 - 5.8-11.7 QE MET 46 - QB ALA 134 far 0 87 0 - 9.7-13.7 Violated in 16 structures by 0.14 A. Peak 9641 from cnoeabs.peaks (2.75, 1.48, 17.84 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.89: HB3 ASP 137 + QB ALA 134 OK 89 99 90 100 4.1-5.6 4573/2.1=82...(13) HB3 ASN 84 - QB ALA 134 far 0 60 0 - 6.3-8.8 HG3 MET 113 - QB ALA 134 far 0 100 0 - 7.5-9.2 HE2 LYS 114 - QB ALA 134 far 0 99 0 - 8.4-14.6 HB3 GLU 120 - QB ALA 134 far 0 68 0 - 9.5-13.1 Violated in 20 structures by 0.68 A. Peak 9643 from cnoeabs.peaks (1.76, 1.52, 18.21 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.95: HB ILE 83 + QB ALA 135 OK 95 95 100 100 1.8-3.5 2.1/10017=87...(22) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 5.8-8.2 HB3 ARG 145 - QB ALA 135 far 0 68 0 - 6.4-18.1 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 9644 from cnoeabs.peaks (1.92, 1.52, 18.21 ppm; 3.91 A): 3 out of 8 assignments used, quality = 1.00: HB ILE 136 + QB ALA 135 OK 100 100 100 100 4.5-5.0 2.5/9689=76...(25) HG13 ILE 83 + QB ALA 135 OK 90 100 90 100 4.1-5.8 2.1/10317=88...(26) HB3 LEU 132 + QB ALA 135 OK 59 99 60 100 4.9-5.7 1.8/9626=84, 2.9/4586=71...(20) HB2 PRO 118 - QB ALA 135 far 0 100 0 - 7.0-12.3 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 7.5-9.3 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 7.8-9.3 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 8.2-9.3 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.4-9.8 Violated in 17 structures by 0.10 A. Peak 9645 from cnoeabs.peaks (2.76, 1.52, 18.21 ppm; 5.54 A): 3 out of 6 assignments used, quality = 1.00: HB3 ASN 84 + QB ALA 135 OK 92 92 100 100 2.8-5.3 3.5/8848=93, 3.5/8845=90...(16) HB3 ASP 137 + QB ALA 135 OK 79 83 95 100 5.8-7.2 3.8/10450=79...(14) HG3 MET 113 + QB ALA 135 OK 72 89 85 95 4.2-7.4 9328/10318=58...(10) HE2 LYS 114 - QB ALA 135 far 10 99 10 - 5.6-13.1 HE3 LYS 76 - QB ALA 135 far 0 100 0 - 7.1-11.8 HE2 LYS 76 - QB ALA 135 far 0 99 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 9646 from cnoeabs.peaks (3.14, 1.52, 18.21 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: HA VAL 80 + QB ALA 135 OK 100 100 100 100 2.0-4.0 3.2/9627=67...(28) HD2 ARG 109 - QB ALA 135 poor 18 65 40 67 3.8-7.2 10027/10017=31...(12) HD2 ARG 145 - QB ALA 135 far 7 73 10 - 4.8-19.1 HD3 ARG 145 - QB ALA 135 far 4 76 5 - 4.4-19.4 HA LEU 79 - QB ALA 135 far 0 90 0 - 5.9-7.8 HB3 PHE 106 - QB ALA 135 far 0 89 0 - 8.5-11.4 HB2 TYR 70 - QB ALA 135 far 0 99 0 - 9.6-14.1 Violated in 1 structures by 0.00 A. Peak 9648 from cnoeabs.peaks (2.42, 4.21, 54.36 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.96: HG3 GLN 133 + HA ALA 134 OK 80 100 80 100 3.4-6.5 ~9638=48, 4.5/10447=47...(27) HG2 GLN 133 + HA ALA 134 OK 80 100 80 100 4.1-6.7 ~9638=48, 4.5/10447=47...(26) HB3 PRO 118 - HA ALA 134 far 0 100 0 - 6.9-14.4 HG3 GLU 131 - HA ALA 134 far 0 78 0 - 7.0-8.8 Violated in 4 structures by 0.24 A. Peak 9649 from cnoeabs.peaks (2.13, 4.21, 54.36 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLN 133 + HA ALA 134 OK 90 90 100 100 4.1-5.7 ~9638=73, 4.0/10447=61...(27) HB3 GLN 133 + HA ALA 134 OK 89 89 100 100 4.0-4.7 9638/2.1=95...(26) HG3 PRO 118 - HA ALA 134 far 0 97 0 - 7.1-14.7 Violated in 0 structures by 0.00 A. Peak 9653 from cnoeabs.peaks (3.83, 1.52, 18.21 ppm; 5.25 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 133 + QB ALA 135 OK 100 100 100 100 4.9-5.4 7740/7745=91...(19) HB2 SER 127 + QB ALA 135 OK 37 97 40 94 5.9-8.4 10265/9627=63...(7) HA THR 110 - QB ALA 135 far 12 83 15 - 6.3-8.9 HD2 PRO 118 - QB ALA 135 far 10 100 10 - 6.5-11.1 Violated in 0 structures by 0.00 A. Peak 9654 from cnoeabs.peaks (3.69, 1.52, 18.21 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.97: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.8-4.0 2.9/7745=87, 9693=85...(22) HA ILE 83 + QB ALA 135 OK 73 73 100 100 4.3-5.7 3.2/10017=85...(21) HA THR 107 - QB ALA 135 far 0 83 0 - 9.7-12.1 HB THR 74 - QB ALA 135 far 0 73 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 9657 from cnoeabs.peaks (7.69, 1.52, 18.21 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: H ALA 134 + QB ALA 135 OK 100 100 100 100 4.3-4.5 7724/4587=80...(19) HD21 ASN 128 - QB ALA 135 far 0 60 0 - 6.2-8.6 H PHE 106 - QB ALA 135 far 0 99 0 - 9.5-12.1 Violated in 20 structures by 0.55 A. Peak 9658 from cnoeabs.peaks (7.41, 1.52, 18.21 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.85: HD22 ASN 84 + QB ALA 135 OK 85 85 100 100 1.8-3.5 1.7/8848=88, 8845=77...(10) H LYS 114 - QB ALA 135 far 0 63 0 - 6.7-10.2 Violated in 0 structures by 0.00 A. Peak 9659 from cnoeabs.peaks (6.63, 1.52, 18.21 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.97: HD21 ASN 84 + QB ALA 135 OK 97 97 100 100 1.8-3.8 8848=96, 1.7/8845=73...(9) HE22 GLN 111 - QB ALA 135 far 0 65 0 - 9.1-15.2 Violated in 2 structures by 0.01 A. Peak 9660 from cnoeabs.peaks (8.05, 1.48, 17.84 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QB ALA 134 OK 99 99 100 100 4.3-4.5 7714/7723=80, 9623=53...(18) Violated in 20 structures by 0.59 A. Peak 9661 from cnoeabs.peaks (8.20, 1.48, 17.84 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.99: H GLU 131 + QB ALA 134 OK 94 95 100 99 4.6-5.2 3.0/4574=77...(13) H ILE 136 + QB ALA 134 OK 83 83 100 100 4.1-4.5 3.1/4578=74...(19) H ARG 141 - QB ALA 134 far 0 100 0 - 8.6-9.2 H GLU 142 - QB ALA 134 far 0 100 0 - 9.7-11.3 Violated in 20 structures by 0.16 A. Peak 9663 from cnoeabs.peaks (7.71, 0.76, 13.00 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.99: H LEU 132 + QD1 ILE 136 OK 97 97 100 100 4.4-5.6 7670/9685=84...(13) H ALA 134 + QD1 ILE 136 OK 73 73 100 100 3.2-5.4 3.6/9618=80...(21) H PHE 106 - QD1 ILE 136 far 0 83 0 - 7.7-12.0 HD21 ASN 128 - QD1 ILE 136 far 0 100 0 - 8.0-9.8 Violated in 1 structures by 0.00 A. Peak 9664 from cnoeabs.peaks (6.81, 0.76, 13.00 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + QD1 ILE 136 OK 100 100 100 100 2.9-5.8 1.7/9608=79, 9610/3.0=74...(17) HZ2 TRP 88 + QD1 ILE 136 OK 63 87 85 86 3.4-7.0 10188/9331=44...(16) QE TYR 112 - QD1 ILE 136 poor 15 76 50 40 2.8-8.5 10249/9331=14...(6) Violated in 3 structures by 0.04 A. Peak 9665 from cnoeabs.peaks (6.82, 0.88, 16.73 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.84: HE21 GLN 133 + QG2 ILE 136 OK 84 93 90 100 2.8-6.7 1.7/9607=79, 9610=47...(19) HZ2 TRP 88 - QG2 ILE 136 far 10 100 10 - 5.0-7.9 Violated in 11 structures by 0.44 A. Peak 9666 from cnoeabs.peaks (3.84, 0.76, 13.00 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 133 + QD1 ILE 136 OK 99 99 100 100 1.6-3.2 9618=77, 4602/2.5=46...(29) HA THR 110 + QD1 ILE 136 OK 28 68 60 69 2.8-6.1 9337/9331=27...(17) HD2 PRO 118 - QD1 ILE 136 far 15 97 15 - 2.9-7.6 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 6.9-9.1 HA3 GLY 50 - QD1 ILE 136 far 0 87 0 - 9.0-12.8 HA LEU 66 - QD1 ILE 136 far 0 92 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9667 from cnoeabs.peaks (4.05, 0.76, 13.00 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.94: HA LEU 132 + QD1 ILE 136 OK 76 76 100 100 2.7-4.4 2.9/10340=94...(16) HD3 PRO 118 + QD1 ILE 136 OK 75 97 90 87 2.9-7.1 4503/9686=42...(14) Violated in 0 structures by 0.00 A. Peak 9668 from cnoeabs.peaks (3.30, 0.76, 13.00 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.0-5.8 1.8/9669=99, 9275=61...(30) HB2 TRP 88 - QD1 ILE 136 far 0 100 0 - 8.2-12.4 Violated in 4 structures by 0.11 A. Peak 9669 from cnoeabs.peaks (3.09, 0.76, 13.00 ppm; 4.11 A): 1 out of 8 assignments used, quality = 0.65: HD2 ARG 109 + QD1 ILE 136 OK 65 65 100 100 3.1-5.5 1.8/9668=81...(24) HD3 ARG 49 - QD1 ILE 136 far 0 99 0 - 6.0-12.1 HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 6.7-10.8 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 7.3-11.6 HA TYR 119 - QD1 ILE 136 far 0 100 0 - 7.3-11.3 HA ALA 105 - QD1 ILE 136 far 0 76 0 - 7.8-11.8 HB3 TRP 88 - QD1 ILE 136 far 0 85 0 - 8.3-12.1 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.6-10.6 Violated in 12 structures by 0.35 A. Peak 9670 from cnoeabs.peaks (2.75, 0.76, 13.00 ppm; 5.16 A): 3 out of 9 assignments used, quality = 1.00: HG3 MET 113 + QD1 ILE 136 OK 99 99 100 100 1.4-3.8 3.3/10341=97...(25) HB3 ASP 137 + QD1 ILE 136 OK 93 98 95 100 5.1-6.8 7768/7765=87...(23) HE2 LYS 114 + QD1 ILE 136 OK 68 100 75 90 3.1-8.6 10276/9331=34...(21) HB3 ASN 84 - QD1 ILE 136 far 3 68 5 - 6.3-9.7 HB3 GLU 120 - QD1 ILE 136 far 3 60 5 - 6.1-9.7 HG3 GLN 111 - QD1 ILE 136 far 0 71 0 - 7.6-11.1 HB3 TYR 119 - QD1 ILE 136 far 0 65 0 - 7.6-10.9 HB3 TYR 70 - QD1 ILE 136 far 0 68 0 - 7.9-10.8 HE3 LYS 76 - QD1 ILE 136 far 0 99 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 9671 from cnoeabs.peaks (2.42, 0.76, 13.00 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 133 + QD1 ILE 136 OK 100 100 100 100 4.6-5.6 4.0/9618=70, 3.5/9608=60...(25) HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.3-4.5 4.0/9618=70, 3.5/9608=60...(26) HB3 PRO 118 - QD1 ILE 136 poor 15 100 30 51 3.1-9.7 3.0/9667=26, 2.3/10755=8...(8) QE MET 46 - QD1 ILE 136 poor 7 99 30 22 5.1-9.0 10697/10752=14, 10485/9667=8 HG3 GLU 131 - QD1 ILE 136 far 0 87 0 - 6.3-9.5 HB3 GLU 131 - QD1 ILE 136 far 0 57 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 9672 from cnoeabs.peaks (2.17, 0.76, 13.00 ppm; 5.03 A): 3 out of 6 assignments used, quality = 0.97: HB2 MET 113 + QD1 ILE 136 OK 78 78 100 100 1.8-4.4 4.2/9331=86...(17) HB3 GLN 133 + QD1 ILE 136 OK 63 63 100 100 4.0-5.6 3.0/9618=91...(31) HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 3.3-5.4 3.0/9618=91...(30) HB2 MET 46 - QD1 ILE 136 far 0 78 0 - 6.8-10.6 HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 8.0-10.4 HB3 PRO 57 - QD1 ILE 136 far 0 97 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 9674 from cnoeabs.peaks (2.42, 1.91, 37.90 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 133 + HB ILE 136 OK 100 100 100 100 3.3-4.7 4.0/4602=81...(25) HG2 GLN 133 + HB ILE 136 OK 100 100 100 100 4.9-6.0 4.0/4602=81...(24) HB3 PRO 118 - HB ILE 136 far 10 100 10 - 6.0-13.7 QE MET 46 - HB ILE 136 far 5 100 5 - 6.3-12.7 HG3 GLU 131 - HB ILE 136 far 0 76 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 9675 from cnoeabs.peaks (2.73, 1.91, 37.90 ppm; 6.52 A): 3 out of 5 assignments used, quality = 0.99: HB3 ASP 137 + HB ILE 136 OK 93 93 100 100 4.4-5.3 3.8/7761=100...(25) HG3 MET 113 + HB ILE 136 OK 89 89 100 100 3.1-7.0 ~9331=89, ~10341=87...(22) HE2 LYS 114 + HB ILE 136 OK 31 65 55 85 4.2-11.2 ~10752=38, 9670/2.5=20...(12) HB2 ASN 84 - HB ILE 136 far 0 90 0 - 9.4-13.9 HB3 CYS 121 - HB ILE 136 far 0 78 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 9676 from cnoeabs.peaks (2.76, 0.88, 16.73 ppm; 5.15 A): 3 out of 7 assignments used, quality = 1.00: HG3 MET 113 + QG2 ILE 136 OK 98 98 100 100 2.3-6.0 3.3/11044=85, ~9331=50...(21) HB3 ASP 137 + QG2 ILE 136 OK 96 96 100 100 3.9-5.6 3.0/9679=93...(25) HE2 LYS 114 + QG2 ILE 136 OK 54 100 65 83 1.7-7.9 10276/11044=27...(16) HG3 GLN 111 - QG2 ILE 136 far 4 78 5 - 6.7-10.0 HB3 ASN 84 - QG2 ILE 136 far 0 76 0 - 8.6-11.2 HB3 TYR 119 - QG2 ILE 136 far 0 73 0 - 8.7-13.4 HB2 ASN 96 - QG2 ILE 136 far 0 83 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 9679 from cnoeabs.peaks (4.47, 0.88, 16.73 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 137 + QG2 ILE 136 OK 100 100 100 100 3.0-3.9 9705=83, 2.9/4618=57...(40) HA SER 103 - QG2 ILE 136 far 0 100 0 - 9.3-15.1 Violated in 13 structures by 0.10 A. Peak 9681 from cnoeabs.peaks (0.60, 3.71, 64.37 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 132 + HA ILE 136 OK 93 93 100 100 4.1-5.0 9683/4612=88...(20) QD2 LEU 79 - HA ILE 136 far 0 87 0 - 6.6-8.8 Violated in 2 structures by 0.02 A. Peak 9682 from cnoeabs.peaks (0.58, 1.91, 37.90 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HB ILE 136 OK 100 100 100 100 3.3-4.3 9685/2.5=99...(33) Violated in 0 structures by 0.00 A. Peak 9683 from cnoeabs.peaks (0.60, 0.88, 16.73 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 132 + QG2 ILE 136 OK 93 93 100 100 3.9-4.7 9685/4617=65...(41) QD2 LEU 79 - QG2 ILE 136 far 0 87 0 - 5.5-7.3 QD1 LEU 66 - QG2 ILE 136 far 0 71 0 - 8.5-10.5 Violated in 20 structures by 0.53 A. Peak 9684 from cnoeabs.peaks (0.59, 1.65, 28.66 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 132 + HG13 ILE 136 OK 99 99 100 100 1.8-3.6 10299=99, 9685/2.1=91...(34) QD2 LEU 79 - HG13 ILE 136 poor 13 68 35 54 4.7-6.8 9685/2.1=28, ~4625=8...(9) QG1 VAL 71 - HD3 LYS 93 far 0 89 0 - 5.9-12.9 QG2 ILE 58 - HD3 LYS 93 far 0 83 0 - 8.2-15.5 QD1 LEU 66 - HD3 LYS 93 far 0 80 0 - 9.2-14.5 QD1 LEU 66 - HG13 ILE 136 far 0 89 0 - 9.4-11.7 QD1 ILE 56 - HD3 LYS 93 far 0 94 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 9685 from cnoeabs.peaks (0.59, 0.76, 13.00 ppm; 2.92 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 132 + QD1 ILE 136 OK 98 98 100 100 1.4-2.0 2.1/9686=57...(34) QD2 LEU 79 + QD1 ILE 136 OK 42 76 85 65 2.7-4.7 8738/9686=25...(16) QD1 LEU 66 - QD1 ILE 136 far 0 83 0 - 7.1-9.9 QD1 ILE 56 - QD1 ILE 136 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 9686 from cnoeabs.peaks (0.41, 0.76, 13.00 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QD1 ILE 136 OK 98 98 100 100 2.3-3.3 9595=94, 2.1/9685=77...(43) QG2 VAL 82 - QD1 ILE 136 far 0 92 0 - 6.8-9.0 Violated in 1 structures by 0.00 A. Peak 9688 from cnoeabs.peaks (1.37, 0.76, 13.00 ppm; 3.16 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.6-3.4 2.1/9685=73, 2.1/9686=65...(32) HB2 ARG 109 + QD1 ILE 136 OK 24 97 30 82 2.6-7.3 3.6/9669=36, 3.6/9668=33...(19) HB3 ARG 49 - QD1 ILE 136 far 0 71 0 - 5.9-10.0 HB VAL 82 - QD1 ILE 136 far 0 100 0 - 6.2-9.0 HG2 ARG 49 - QD1 ILE 136 far 0 89 0 - 7.9-12.2 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.0-12.3 HB2 LEU 69 - QD1 ILE 136 far 0 93 0 - 9.2-11.4 Violated in 1 structures by 0.01 A. Peak 9689 from cnoeabs.peaks (1.53, 0.76, 13.00 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 135 + QD1 ILE 136 OK 98 98 100 100 2.3-4.4 10964/2.1=67...(29) HB3 LEU 79 - QD1 ILE 136 far 13 87 15 - 4.5-6.9 HG3 LYS 85 - QD1 ILE 136 far 0 96 0 - 8.3-12.0 HD2 LYS 76 - QD1 ILE 136 far 0 100 0 - 9.3-14.2 HB2 GLU 122 - QD1 ILE 136 far 0 76 0 - 9.6-14.8 HG3 PRO 57 - QD1 ILE 136 far 0 93 0 - 9.7-12.7 HG3 LYS 76 - QD1 ILE 136 far 0 100 0 - 9.8-12.8 Violated in 14 structures by 0.35 A. Peak 9691 from cnoeabs.peaks (1.51, 1.91, 37.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 135 + HB ILE 136 OK 96 96 100 100 4.5-5.0 9689/2.5=98...(27) HD3 LYS 114 - HB ILE 136 poor 15 85 25 70 5.1-12.4 ~10752=21, ~9670=11...(14) Violated in 0 structures by 0.00 A. Peak 9692 from cnoeabs.peaks (1.33, 3.71, 64.37 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.77: HG12 ILE 83 + HA ILE 136 OK 77 78 100 98 3.2-6.0 3.2/10658=65...(18) HG LEU 79 - HA ILE 136 far 0 85 0 - 6.3-10.7 HB3 ARG 49 - HA ILE 136 far 0 90 0 - 9.3-16.1 HG2 LYS 85 - HA ILE 136 far 0 99 0 - 9.7-14.2 Violated in 7 structures by 0.31 A. Peak 9693 from cnoeabs.peaks (1.52, 3.71, 64.37 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 135 + HA ILE 136 OK 100 100 100 100 3.8-4.0 7745/2.9=79...(22) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 8.0-11.7 HG3 LYS 85 - HA ILE 136 far 0 99 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 9703 from cnoeabs.peaks (1.74, 4.46, 56.38 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 140 + HA ASP 137 OK 100 100 100 100 2.2-3.9 10498=98, 4718/4712=75...(21) HB2 ARG 49 - HA ASP 137 far 0 100 0 - 7.0-16.0 HB3 ARG 109 - HA ASP 137 far 0 92 0 - 7.1-13.2 HB3 ARG 144 - HA ASP 137 far 0 99 0 - 7.4-12.8 HB ILE 83 - HA ASP 137 far 0 90 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 9704 from cnoeabs.peaks (1.66, 4.46, 56.38 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 140 + HA ASP 137 OK 100 100 100 100 1.9-4.4 1.8/9703=93, 2.9/4712=81...(20) HG3 ARG 141 + HA ASP 137 OK 23 68 45 75 4.2-8.1 10468/10472=31...(9) HG13 ILE 136 - HA ASP 137 far 5 100 5 - 6.2-6.6 HB2 ARG 145 - HA ASP 137 far 5 96 5 - 6.0-13.6 HB2 LYS 114 - HA ASP 137 far 0 99 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 9705 from cnoeabs.peaks (0.85, 4.46, 56.38 ppm; 3.51 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - HA ASP 137 far 0 100 0 - 5.7-8.7 Violated in 20 structures by 3.23 A. Peak 9706 from cnoeabs.peaks (1.91, 2.74, 40.38 ppm; 4.87 A): 3 out of 6 assignments used, quality = 1.00: HB ILE 136 + HB3 ASP 137 OK 100 100 100 100 4.4-5.3 7761/7768=92...(24) HB2 ARG 140 + HB3 ASP 137 OK 87 87 100 100 4.4-6.1 4712/3.0=65, ~9703=42...(21) HB3 ARG 141 + HB3 ASP 137 OK 44 81 70 78 5.2-7.6 9717/10470=34...(9) HB3 ARG 140 - HB3 ASP 137 poor 18 89 20 - 4.7-7.1 HB3 LEU 132 - HB3 ASP 137 far 0 92 0 - 8.0-11.1 HG13 ILE 83 - HB3 ASP 137 far 0 100 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 9707 from cnoeabs.peaks (1.47, 2.74, 40.38 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 134 + HB3 ASP 137 OK 99 99 100 100 4.1-5.6 2.1/4573=99, 9641=98...(13) HD3 LYS 114 - HB3 ASP 137 far 0 83 0 - 9.2-17.3 Violated in 5 structures by 0.07 A. Peak 9708 from cnoeabs.peaks (0.89, 2.74, 40.38 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 136 + HB3 ASP 137 OK 97 97 100 100 3.9-5.6 4618/7768=84...(25) QG2 VAL 80 - HB3 ASP 137 far 0 100 0 - 8.2-9.7 Violated in 16 structures by 0.38 A. Peak 9709 from cnoeabs.peaks (1.90, 2.69, 40.38 ppm; 4.91 A): 5 out of 19 assignments used, quality = 1.00: HB ILE 136 + HB2 ASP 137 OK 98 98 100 100 4.2-5.3 7761/7767=90...(23) HB3 ARG 140 + HB2 ASP 137 OK 68 97 70 100 5.1-7.4 ~4712=58, ~4712=57...(19) HB2 ARG 140 + HB2 ASP 137 OK 66 73 90 100 4.5-6.8 4712/4645=51, ~9703=42...(21) HG2 PRO 12 + HB3 ASP 13 OK 31 42 90 81 3.9-6.9 8005/3.0=41...(5) HB3 ARG 141 + HB2 ASP 137 OK 23 92 30 84 5.4-7.4 9717/9716=53...(9) HG3 PRO 12 - HB3 ASP 13 poor 14 47 30 - 5.3-7.1 HB2 GLN 62 - HB3 ASP 13 poor 11 42 25 - 5.0-11.4 HB2 LYS 24 - HB3 ASP 13 far 3 65 5 - 5.7-21.6 HG3 PRO 12 - HB3 ASP 16 far 2 50 5 - 5.8-13.9 HB2 GLN 62 - HB3 ASP 16 far 2 45 5 - 5.7-13.5 HG2 PRO 12 - HB3 ASP 16 far 2 45 5 - 6.0-13.6 HB2 LYS 24 - HB3 ASP 16 far 0 68 0 - 7.1-21.7 HB2 MET 59 - HB3 ASP 13 far 0 53 0 - 7.2-13.1 HB ILE 101 - HB3 ASP 13 far 0 65 0 - 8.3-16.7 HB3 LEU 132 - HB2 ASP 137 far 0 81 0 - 8.7-10.2 HB2 MET 59 - HB3 ASP 16 far 0 56 0 - 8.8-16.1 HB2 LYS 36 - HB3 ASP 16 far 0 32 0 - 8.9-26.4 HG13 ILE 83 - HB2 ASP 137 far 0 97 0 - 9.4-12.4 HB2 PRO 118 - HB2 ASP 137 far 0 87 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 9710 from cnoeabs.peaks (1.47, 2.69, 40.38 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 134 + HB2 ASP 137 OK 97 97 100 100 4.3-5.0 10323=96, 2.1/4651=95...(13) HG13 ILE 101 - HB3 ASP 13 far 0 46 0 - 6.5-14.6 HD3 LYS 114 - HB2 ASP 137 far 0 76 0 - 7.8-16.1 HB3 LEU 29 - HB3 ASP 16 far 0 53 0 - 8.6-22.7 Violated in 15 structures by 0.20 A. Peak 9711 from cnoeabs.peaks (0.88, 2.69, 40.38 ppm; 5.15 A): 1 out of 15 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ASP 137 OK 100 100 100 100 4.4-5.4 4618/7767=92...(27) QG2 ILE 83 - HB2 ASP 137 poor 19 78 40 61 6.0-8.6 10015/10351=19...(9) QG1 VAL 63 - HB3 ASP 16 poor 14 34 40 - 4.5-11.5 QG2 ILE 101 - HB3 ASP 13 far 6 64 10 - 5.2-13.9 QG1 VAL 63 - HB3 ASP 13 far 5 32 15 - 4.5-12.4 QD1 ILE 101 - HB3 ASP 13 far 3 62 5 - 4.4-13.7 QG2 ILE 56 - HB3 ASP 16 far 3 61 5 - 4.7-13.6 QG1 VAL 53 - HB3 ASP 16 far 0 36 0 - 7.8-20.4 QG2 VAL 80 - HB2 ASP 137 far 0 90 0 - 8.1-9.1 QG2 ILE 56 - HB3 ASP 13 far 0 58 0 - 8.2-13.8 QD1 ILE 101 - HB3 ASP 16 far 0 65 0 - 8.2-15.4 QD1 LEU 97 - HB3 ASP 13 far 0 65 0 - 8.6-13.4 QG2 ILE 101 - HB3 ASP 16 far 0 67 0 - 9.3-17.2 QD1 LEU 97 - HB3 ASP 16 far 0 68 0 - 9.4-17.5 QD1 LEU 64 - HB3 ASP 13 far 0 50 0 - 9.5-14.9 Violated in 3 structures by 0.03 A. Peak 9713 from cnoeabs.peaks (3.23, 4.46, 56.38 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 140 + HA ASP 137 OK 100 100 100 100 4.0-5.6 2.9/9703=69, 3.4/4712=66...(20) HD3 ARG 140 + HA ASP 137 OK 97 97 100 100 3.9-5.5 2.9/9703=69, 3.4/4712=66...(19) HD2 ARG 141 - HA ASP 137 poor 18 71 25 - 3.7-8.0 HD3 ARG 141 - HA ASP 137 poor 9 81 25 44 3.7-8.2 3.5/4722=24...(4) HB3 TYR 117 - HA ASP 137 far 0 98 0 - 9.7-13.2 Violated in 5 structures by 0.05 A. Peak 9715 from cnoeabs.peaks (3.18, 4.26, 60.42 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.87: HD2 ARG 141 + HA SER 138 OK 71 85 85 99 1.9-6.8 3.5/9717=64...(11) HD3 ARG 141 + HA SER 138 OK 56 76 75 98 2.7-6.3 3.5/9717=64...(9) HD3 ARG 144 - HA SER 138 far 10 99 10 - 3.0-15.0 HD2 ARG 144 - HA SER 138 lone 2 100 25 8 3.0-15.0 3.0/9718=3, 10347/3.0=1 Violated in 8 structures by 0.20 A. Peak 9716 from cnoeabs.peaks (2.68, 4.26, 60.42 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.90: HB2 ASP 137 + HA SER 138 OK 90 90 100 100 4.1-5.6 7778/2.9=76...(15) Violated in 14 structures by 0.73 A. Peak 9717 from cnoeabs.peaks (1.89, 4.26, 60.42 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.99: HB3 ARG 141 + HA SER 138 OK 99 100 100 99 2.7-3.8 1.8/10469=68...(16) HB2 ARG 144 - HA SER 138 far 5 93 5 - 4.4-13.1 HB3 ARG 140 - HA SER 138 far 0 99 0 - 5.3-7.4 HB ILE 136 - HA SER 138 far 0 68 0 - 7.5-7.8 HG13 ILE 83 - HA SER 138 far 0 63 0 - 10.0-12.3 Violated in 2 structures by 0.01 A. Peak 9718 from cnoeabs.peaks (1.60, 4.26, 60.42 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HA SER 138 OK 100 100 100 100 4.5-6.0 2.8/9717=84...(14) HG2 ARG 144 - HA SER 138 poor 20 100 20 - 4.0-12.9 HG3 ARG 144 - HA SER 138 lone 3 92 35 11 2.3-13.3 7843/7833=3...(4) HG3 ARG 109 - HA SER 138 far 0 76 0 - 9.5-11.8 Violated in 18 structures by 0.66 A. Peak 9719 from cnoeabs.peaks (2.77, 4.00, 62.89 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.84: HB3 ASP 137 + HB3 SER 138 OK 62 73 85 100 4.4-7.1 10470/3.0=73...(16) HB3 ASP 137 + HB2 SER 138 OK 58 73 80 100 5.6-7.3 10470/3.0=73...(11) HB3 ASN 84 - HB3 SER 138 poor 12 97 30 40 6.1-11.4 10044/9721=16...(5) HB3 ASN 84 - HB2 SER 138 far 10 97 10 - 6.1-12.7 HE2 LYS 114 - HB3 SER 138 far 5 97 5 - 6.4-17.0 HG3 GLN 111 - HB2 SER 103 far 2 46 5 - 6.5-11.6 HE2 LYS 114 - HB2 SER 138 far 0 97 0 - 7.1-18.1 HG3 MET 113 - HB3 SER 138 far 0 81 0 - 9.2-12.5 Violated in 7 structures by 0.21 A. Peak 9721 from cnoeabs.peaks (1.51, 4.00, 62.89 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.92: QB ALA 135 + HB3 SER 138 OK 90 92 100 97 4.3-5.2 10450/10475=38...(23) QB ALA 135 + HB2 SER 138 OK 27 92 30 98 4.7-6.4 2.1/4584=33, 9699/4.0=30...(21) HG13 ILE 101 - HB3 SER 100 poor 19 64 30 - 4.0-7.8 QB ALA 134 - HB3 SER 138 poor 19 60 60 53 5.2-7.0 9694/10475=24...(4) QB ALA 134 - HB2 SER 138 far 9 60 15 - 4.7-7.7 HG13 ILE 101 - HB2 SER 103 far 0 38 0 - 5.8-9.9 HG2 LYS 93 - HB3 SER 100 far 0 62 0 - 6.8-17.0 HD3 LYS 114 - HB3 SER 138 far 0 90 0 - 7.4-18.2 HD3 LYS 114 - HB2 SER 138 far 0 90 0 - 7.5-19.5 HG3 PRO 57 - HB2 SER 103 far 0 46 0 - 7.5-13.8 HG3 LYS 85 - HB3 SER 138 far 0 96 0 - 9.2-14.6 HG3 LYS 85 - HB2 SER 138 far 0 96 0 - 9.2-15.6 Violated in 19 structures by 0.27 A. Peak 9722 from cnoeabs.peaks (1.89, 4.00, 62.89 ppm; 5.89 A): 5 out of 24 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 5.1-5.7 9717/3.0=98, ~10469=79...(21) HB3 ARG 141 + HB3 SER 138 OK 100 100 100 100 5.2-6.5 9717/3.0=98, ~10469=79...(20) HB ILE 136 + HB3 SER 138 OK 76 81 95 99 6.5-7.4 4.6/10475=75...(16) HB ILE 101 + HB3 SER 100 OK 56 75 75 100 5.3-7.5 7188/4.5=89, 9166/4.1=50...(15) HB ILE 101 + HB2 SER 103 OK 33 46 85 83 5.1-8.2 10544/4.6=46...(11) HB2 ARG 144 - HB3 SER 138 poor 17 85 20 - 4.1-15.0 HB ILE 136 - HB2 SER 138 far 12 81 15 - 6.7-8.3 HB3 ARG 140 - HB3 SER 138 far 10 100 10 - 6.8-8.7 HB3 ARG 140 - HB2 SER 138 far 10 100 10 - 7.2-9.0 HB2 ARG 144 - HB2 SER 138 poor 10 85 30 38 2.5-15.0 9730/9744=29, ~9718=3...(7) HB2 LYS 86 - HB2 SER 103 far 4 29 15 - 5.8-12.6 HB3 LYS 93 - HB3 SER 100 far 4 80 5 - 7.4-14.7 HB2 ARG 144 - HB2 SER 103 far 4 37 10 - 6.9-21.2 HB2 MET 59 - HB3 SER 100 far 2 44 5 - 6.6-11.2 HB2 MET 59 - HB2 SER 103 far 1 25 5 - 7.3-13.4 HB3 ARG 89 - HB2 SER 103 far 0 47 0 - 7.6-13.9 HG13 ILE 83 - HB3 SER 138 far 0 76 0 - 7.7-9.9 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 7.8-13.3 HB3 ARG 140 - HB2 SER 103 far 0 50 0 - 8.5-19.5 HG13 ILE 83 - HB2 SER 138 far 0 76 0 - 8.6-11.3 HB2 LYS 86 - HB3 SER 138 far 0 71 0 - 8.7-13.5 HB3 GLN 111 - HB2 SER 103 far 0 48 0 - 9.1-12.6 HB2 LYS 86 - HB2 SER 138 far 0 71 0 - 9.1-14.0 HB2 LYS 24 - HB3 SER 100 far 0 76 0 - 9.9-25.4 Violated in 0 structures by 0.00 A. Peak 9723 from cnoeabs.peaks (0.87, 4.00, 62.89 ppm; 4.34 A): 6 out of 19 assignments used, quality = 0.92: QG2 ILE 83 + HB3 SER 138 OK 64 87 90 82 3.9-6.1 10017/9721=36...(14) QG2 ILE 101 + HB3 SER 100 OK 36 76 50 95 4.8-6.9 3336/4.5=50, 9162/3.0=41...(15) QG2 ILE 83 + HB2 SER 138 OK 26 87 50 59 4.5-7.1 9733/9744=19...(9) QD1 ILE 101 + HB3 SER 100 OK 25 73 35 98 4.3-8.0 9155/10159=71...(20) QD1 ILE 101 + HB2 SER 103 OK 21 45 65 73 3.5-7.3 9179=31, 10541/4.1=21...(14) QG2 ILE 101 + HB2 SER 103 OK 20 47 55 78 3.4-7.9 10604/4.6=45...(14) QG2 ILE 136 - HB3 SER 138 poor 20 98 20 - 5.7-6.6 QD2 LEU 97 - HB3 SER 100 poor 9 46 20 - 4.1-7.5 QD2 LEU 97 - HB2 SER 103 poor 5 27 20 - 5.5-11.1 QG2 ILE 136 - HB2 SER 138 far 0 98 0 - 6.2-7.2 QD1 LEU 97 - HB3 SER 100 far 0 78 0 - 6.2-9.5 QD1 LEU 97 - HB2 SER 103 far 0 48 0 - 6.2-11.7 QD1 LEU 64 - HB2 SER 103 far 0 43 0 - 6.8-11.7 QG2 VAL 80 - HB3 SER 138 far 0 83 0 - 7.9-9.6 QG2 VAL 80 - HB2 SER 138 far 0 83 0 - 8.0-10.8 QG2 ILE 136 - HB2 SER 103 far 0 47 0 - 8.1-13.2 QD1 LEU 64 - HB3 SER 100 far 0 70 0 - 9.1-12.7 QG2 ILE 83 - HB2 SER 103 far 0 38 0 - 9.1-11.2 QG2 ILE 56 - HB2 SER 103 far 0 48 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (0.86, 2.82, 39.01 ppm; 3.58 A): 4 out of 7 assignments used, quality = 0.97: QG2 ILE 83 + HB2 ASN 139 OK 77 100 85 91 2.5-7.2 9733/3.5=38...(19) QG2 ILE 136 + HB2 ASN 139 OK 66 71 95 98 2.8-5.3 3.2/4687=37, ~4695=23...(28) QG2 ILE 83 + HB3 ASN 139 OK 46 61 85 88 2.2-7.6 9733/3.5=38, 10026=34...(13) QG2 ILE 136 + HB3 ASN 139 OK 35 36 100 96 3.2-4.9 ~4687=25, 9737/3.5=20...(27) HB3 LEU 42 - HB2 ASP 40 far 0 75 0 - 5.9-8.3 QG2 ILE 56 - HB2 ASP 40 far 0 78 0 - 7.5-14.6 QG2 ILE 101 - HB2 ASN 139 far 0 71 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 9741 from cnoeabs.peaks (1.73, 2.82, 39.01 ppm; 4.85 A): 4 out of 11 assignments used, quality = 1.00: HG3 ARG 140 + HB2 ASN 139 OK 98 99 100 99 3.2-5.6 7827/4.6=67...(16) HG3 ARG 140 + HB3 ASN 139 OK 59 60 100 98 3.1-5.6 7827/4.6=67, ~10374=35...(16) HB3 ARG 144 + HB2 ASN 139 OK 32 100 60 53 1.9-11.3 9731/3.5=18, 9734/3.5=15...(10) HD2 LYS 36 + HB2 ASP 40 OK 20 81 45 56 4.7-7.8 6222/10817=19...(7) HB3 ARG 144 - HB3 ASN 139 poor 19 61 60 52 1.6-12.1 9731/3.5=18, 9734/3.5=15...(13) HB ILE 83 - HB2 ASN 139 poor 17 85 20 - 5.3-10.5 HB ILE 83 - HB3 ASN 139 poor 11 46 25 - 4.5-11.2 HB3 ARG 109 - HB2 ASN 139 lone 10 96 65 16 5.0-8.9 11118/9742=8, 2.8/9740=4...(4) HB3 ARG 109 - HB3 ASN 139 lone 2 55 50 7 4.8-8.7 ~9740=3, 11118/9742=3 HG LEU 66 - HB2 ASP 40 far 0 76 0 - 7.1-12.2 HB2 ARG 49 - HB2 ASN 139 far 0 99 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 9742 from cnoeabs.peaks (1.91, 2.82, 39.01 ppm; 5.41 A): 9 out of 13 assignments used, quality = 1.00: HB3 ARG 140 + HB2 ASN 139 OK 93 93 100 100 5.4-6.5 7825/4.6=59, ~10374=56...(15) HB2 ARG 140 + HB2 ASN 139 OK 80 81 100 100 5.1-6.3 7824/4.6=66...(18) HB ILE 136 + HB2 ASN 139 OK 65 99 65 100 5.3-7.2 3.0/4687=82, ~4695=58...(25) HG13 ILE 83 + HB2 ASN 139 OK 58 99 60 99 5.6-9.1 3.2/9729=86, ~10015=35...(16) HB3 ARG 140 + HB3 ASN 139 OK 47 52 90 100 5.5-7.4 ~10487=64, 7825/4.6=59...(18) HB2 ARG 140 + HB3 ASN 139 OK 43 43 100 100 5.1-6.9 7824/4.6=66, ~10487=64...(20) HG13 ILE 83 + HB3 ASN 139 OK 37 58 65 97 5.0-9.5 ~9729=64, ~10015=35...(15) HB ILE 136 + HB3 ASN 139 OK 30 60 50 100 5.2-7.5 ~4687=61, 3.0/4695=47...(25) HB3 ARG 141 + HB2 ASN 139 OK 30 87 55 62 6.3-7.3 4723/4.6=31...(7) HB3 ARG 141 - HB3 ASN 139 poor 18 47 75 51 6.5-7.2 4723/4.6=31, 9725/4.0=17...(4) HB2 LYS 86 - HB3 ASN 139 far 6 57 10 - 5.7-13.8 HB2 LYS 86 - HB2 ASN 139 lone 0 97 25 1 6.3-14.3 HB3 LEU 132 - HB3 ASN 139 far 0 47 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 9754 from cnoeabs.peaks (4.27, 3.97, 45.14 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.76: HA GLU 142 + HA3 GLY 143 OK 76 81 100 94 4.4-5.2 7865/3.0=56, ~7866=35...(9) HA ARG 140 - HA3 GLY 143 lone 4 99 60 7 3.6-9.2 7865/3.0=2, 3.0/9755=2...(4) HA SER 138 - HA3 GLY 143 far 0 100 0 - 6.4-11.7 HA2 GLY 50 - HA3 GLY 143 far 0 99 0 - 8.6-26.7 Violated in 18 structures by 0.40 A. Peak 9757 from cnoeabs.peaks (6.98, 4.61, 55.75 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.94: HD2 HIS 10 + HA HIS 10 OK 94 100 100 94 2.1-4.0 9758/6=63, 4.6=61, 9759/5=60 HH2 TRP 17 - HA HIS 10 far 0 94 0 - 5.6-15.2 Violated in 10 structures by 0.03 A. Peak 9758 from cnoeabs.peaks (6.98, 3.05, 30.06 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.97: * HD2 HIS 10 + HB2 HIS 10 OK 97 100 100 97 2.7-3.8 4.0=78, 9759/1.8=68, 9757/6=52 HH2 TRP 17 - HB2 HIS 10 far 0 85 0 - 7.2-16.0 Violated in 5 structures by 0.02 A. Peak 9759 from cnoeabs.peaks (6.97, 3.10, 30.06 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: HD2 HIS 10 + HB3 HIS 10 OK 99 100 100 99 2.7-3.9 4.0=89, 9758/1.8=78, 9757/5=54 HH2 TRP 17 - HB3 HIS 10 far 0 76 0 - 5.8-15.7 Violated in 11 structures by 0.02 A. Peak 9766 from cnoeabs.peaks (7.30, 1.92, 27.30 ppm; 4.51 A): 2 out of 11 assignments used, quality = 0.94: HZ2 TRP 17 + HG3 PRO 12 OK 80 95 85 99 3.1-6.9 9771/2.3=55...(12) HZ2 TRP 17 + HG2 PRO 12 OK 71 96 75 99 2.3-7.7 9771/2.3=55...(12) H ASP 30 - HG3 PRO 12 far 0 96 0 - 6.5-27.6 QE PHE 106 - HG3 PRO 12 far 0 91 0 - 7.0-24.3 QD TYR 115 - HG2 PRO 52 far 0 80 0 - 7.1-9.5 QD TYR 115 - HG3 PRO 12 far 0 98 0 - 7.2-19.8 QE PHE 106 - HG13 ILE 83 far 0 61 0 - 7.2-11.7 QD TYR 115 - HG2 PRO 12 far 0 98 0 - 7.5-20.3 QE PHE 106 - HG2 PRO 12 far 0 92 0 - 7.6-23.6 H ASP 30 - HG2 PRO 12 far 0 96 0 - 7.7-26.0 QD TYR 115 - HG13 ILE 83 far 0 68 0 - 9.7-12.3 Violated in 12 structures by 0.40 A. Peak 9768 from cnoeabs.peaks (1.25, 4.49, 53.68 ppm; 5.07 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 61 + HA ASP 13 OK 95 100 95 100 2.4-9.3 3.0/8005=89, 3.0/8006=85...(17) HG2 LYS 61 + HA ASP 13 OK 92 97 95 100 3.1-8.3 3.0/8005=89, 3.0/8006=85...(17) HB3 LEU 97 - HA ASP 13 far 5 100 5 - 6.3-14.6 QG2 THR 99 - HA ASP 13 far 0 100 0 - 6.7-16.0 QG2 THR 102 - HA ASP 13 far 0 93 0 - 7.8-14.4 HG12 ILE 101 - HA ASP 13 far 0 76 0 - 8.0-15.4 QB ALA 104 - HA ASP 13 far 0 65 0 - 8.9-13.9 Violated in 2 structures by 0.15 A. Peak 9769 from cnoeabs.peaks (4.07, 2.16, 26.52 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 26 + HG LEU 29 OK 98 100 100 98 1.8-4.7 10917=62, 10851/2.1=46...(25) HA LYS 24 + HG LEU 29 OK 27 96 50 57 2.7-9.2 11316=25, 8060/2.1=14...(7) HA GLN 25 - HG LEU 29 poor 18 60 30 - 1.3-7.3 HD3 PRO 33 - HG LEU 29 far 4 78 5 - 4.8-13.6 HD2 PRO 33 - HG LEU 29 far 0 83 0 - 5.6-13.2 HA LYS 34 - HG LEU 29 far 0 100 0 - 7.9-14.1 Violated in 4 structures by 0.02 A. Peak 9770 from cnoeabs.peaks (8.27, 4.39, 53.18 ppm; 4.32 A): 1 out of 9 assignments used, quality = 0.64: H ASP 32 + HA ASP 30 OK 64 99 65 99 4.3-6.8 8087/3.0=67, 6149/3.6=60...(6) H GLN 25 - HA ASP 30 far 10 99 10 - 4.6-12.3 H GLN 25 - HA ASN 96 far 7 48 15 - 2.9-15.6 H LEU 64 - HA ASN 96 far 5 32 15 - 4.0-12.8 H VAL 71 - HA ASN 96 far 0 23 0 - 7.7-14.4 H ALA 105 - HA ASN 96 far 0 42 0 - 7.9-13.3 H THR 102 - HA ASN 96 far 0 30 0 - 8.5-15.1 H VAL 71 - HA ASP 30 far 0 60 0 - 9.0-16.4 H ASP 32 - HA ASN 96 far 0 47 0 - 9.2-17.2 Violated in 19 structures by 1.20 A. Peak 9771 from cnoeabs.peaks (7.33, 2.89, 42.22 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.94: H ARG 35 + HB3 ASP 32 OK 91 93 100 98 2.6-5.4 10795=48, 10796/1.8=46...(13) H ASP 30 + HB3 ASP 32 OK 27 89 60 51 3.7-6.9 8081/418=40, 10813/1.8=18 Violated in 3 structures by 0.02 A. Peak 9772 from cnoeabs.peaks (2.08, 4.64, 52.22 ppm; 5.27 A): 3 out of 6 assignments used, quality = 0.99: HG3 PRO 33 + HA ASP 32 OK 95 95 100 100 4.3-5.0 2.3/423=100, 2.3/425=100...(20) HG2 PRO 33 + HA ASP 32 OK 73 73 100 100 4.2-4.8 2.3/423=100, 2.3/425=100...(19) HA ARG 35 + HA ASP 32 OK 30 87 35 99 4.7-8.3 ~11169=39, ~9771=39...(17) HB3 LYS 36 - HA ASP 32 far 14 92 15 - 4.4-12.0 HB2 LEU 26 - HA ASP 32 far 10 100 10 - 2.4-14.3 HB3 GLN 25 - HA ASP 32 far 8 83 10 - 4.1-13.7 Violated in 0 structures by 0.00 A. Peak 9773 from cnoeabs.peaks (8.88, 2.43, 32.01 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: H LYS 34 + HB3 PRO 33 OK 97 97 100 100 2.1-4.2 4.3=100 H LYS 34 - HG2 MET 68 far 0 90 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 9774 from cnoeabs.peaks (6.96, 1.50, 25.32 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.74: QD PHE 38 + HG2 LYS 34 OK 74 100 75 99 4.5-10.4 9797/1.8=78, 8098/2.9=66...(13) QD PHE 23 - HG2 LYS 34 far 0 78 0 - 8.1-17.0 Violated in 15 structures by 1.18 A. Peak 9775 from cnoeabs.peaks (2.40, 4.07, 57.19 ppm; 4.06 A): 3 out of 15 assignments used, quality = 1.00: HG3 GLN 25 + HA LEU 26 OK 92 99 95 97 2.9-5.6 227=36, 1.8/219=33...(30) HG3 GLU 37 + HA LYS 34 OK 80 85 100 94 1.8-5.0 1.8/10918=75...(10) HG2 GLN 25 + HA LEU 26 OK 70 90 80 98 2.9-6.4 219=37, 1.8/227=32...(31) HB3 PRO 118 - HA LEU 132 poor 14 58 25 - 3.4-11.3 HG2 MET 68 - HA LEU 26 poor 9 61 35 42 2.5-7.5 8066/10851=12, 2.9/239=8...(12) HG3 GLN 133 - HA LEU 132 far 5 55 10 - 5.3-7.1 HG2 GLN 133 - HA LEU 132 far 0 53 0 - 6.2-7.9 HG3 GLU 37 - HA LEU 26 far 0 83 0 - 6.2-13.6 HG3 GLN 25 - HA LYS 34 far 0 100 0 - 6.5-15.8 HG2 GLN 25 - HA LYS 34 far 0 92 0 - 7.9-14.9 QE MET 46 - HA LEU 132 far 0 59 0 - 8.7-13.4 HG3 MET 59 - HA LEU 26 far 0 90 0 - 8.9-16.7 HG2 MET 68 - HA LYS 34 far 0 63 0 - 9.0-14.8 HG2 MET 59 - HA LEU 26 far 0 83 0 - 9.8-15.8 QE MET 46 - HA LYS 34 far 0 92 0 - 10.0-15.2 Violated in 2 structures by 0.02 A. Peak 9776 from cnoeabs.peaks (7.05, 2.06, 58.74 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.47: QE PHE 67 + HA ARG 35 OK 32 97 35 93 3.9-8.7 2.2/9778=61...(19) H MET 68 + HA ARG 35 OK 22 76 35 84 4.7-8.6 4.8/9778=41, 9801=29...(14) Violated in 16 structures by 1.24 A. Peak 9777 from cnoeabs.peaks (6.96, 2.06, 58.74 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 38 + HA ARG 35 OK 100 100 100 100 2.1-6.2 6246/6234=65, 2.6/592=58...(25) QD PHE 23 - HA ARG 35 far 7 65 10 - 4.8-13.5 Violated in 3 structures by 0.05 A. Peak 9778 from cnoeabs.peaks (6.84, 2.06, 58.74 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.84: QD PHE 67 + HA ARG 35 OK 84 87 100 97 1.9-6.9 2.2/9776=52...(17) Violated in 11 structures by 0.42 A. Peak 9779 from cnoeabs.peaks (6.71, 1.59, 25.32 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.94: QE TYR 27 + HG3 LYS 36 OK 94 95 100 100 2.2-5.3 8101/3.8=48...(27) QE TYR 70 - HG3 LYS 36 far 0 100 0 - 7.8-17.4 HZ PHE 43 - HG3 LYS 36 far 0 99 0 - 8.1-12.9 Violated in 8 structures by 0.15 A. Peak 9780 from cnoeabs.peaks (6.28, 4.17, 60.77 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 38 + HA PHE 38 OK 99 99 100 100 4.3-5.4 4.7=100 QE PHE 38 + HA GLU 120 OK 40 52 95 80 2.1-8.6 4765=34, 2.2/4556=22...(13) Violated in 0 structures by 0.00 A. Peak 9781 from cnoeabs.peaks (2.07, 6.28, 131.30 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.99: HA ARG 35 + QE PHE 38 OK 94 94 100 100 1.9-7.9 9777/2.2=95, 592/4.5=68...(12) HB2 LEU 26 + QE PHE 38 OK 71 96 80 92 3.7-13.4 ~10555=55, 3.1/9782=43...(10) HG2 GLU 122 + QE PHE 38 OK 32 92 65 54 4.3-14.1 9469/9461=28...(6) HG2 PRO 118 - QE PHE 38 far 12 78 15 - 7.8-14.7 HB3 LYS 36 - QE PHE 38 far 10 69 15 - 6.5-11.3 HD2 ARG 49 - QE PHE 38 far 5 97 5 - 6.5-14.6 HB3 GLN 25 - QE PHE 38 far 3 56 5 - 7.4-15.3 HG3 PRO 33 - QE PHE 38 lone 1 73 35 5 6.1-15.5 798/4.5=3 HB2 PRO 33 - QE PHE 38 lone 1 61 35 4 6.9-15.0 798/4.5=2 Violated in 1 structures by 0.01 A. Peak 9782 from cnoeabs.peaks (1.07, 6.28, 131.30 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.87: QD2 LEU 26 + QE PHE 38 OK 75 94 80 100 3.5-11.2 11233/8397=74...(13) QG2 VAL 53 + QE PHE 38 OK 32 91 60 58 6.1-11.0 2.1/9783=25...(5) HG2 ARG 35 + QE PHE 38 OK 24 97 40 61 3.7-10.5 3.9/9781=32...(6) HG3 LYS 114 - QE PHE 38 far 0 90 0 - 9.4-17.0 HG13 ILE 91 - QE PHE 38 far 0 82 0 - 9.9-16.6 Violated in 3 structures by 0.04 A. Peak 9783 from cnoeabs.peaks (0.90, 6.28, 131.30 ppm; 6.80 A): 1 out of 9 assignments used, quality = 0.34: QD2 LEU 29 + QE PHE 38 OK 34 90 60 63 6.2-10.7 11232/8397=42...(5) QG2 VAL 63 - QE PHE 38 poor 17 66 25 - 7.7-13.2 QG1 VAL 53 - QE PHE 38 poor 15 97 35 45 6.3-12.5 10632/5562=24...(3) QG2 ILE 91 - QE PHE 38 lone 1 66 55 2 7.2-11.2 HB2 LEU 108 - QE PHE 38 far 0 61 0 - 9.1-14.8 HB2 LEU 64 - QE PHE 38 far 0 84 0 - 9.2-16.3 QG1 VAL 63 - QE PHE 38 far 0 97 0 - 9.3-14.1 QG2 VAL 80 - QE PHE 38 far 0 95 0 - 9.4-14.3 QD1 LEU 97 - QE PHE 38 far 0 76 0 - 9.6-15.0 Violated in 16 structures by 1.29 A. Peak 9784 from cnoeabs.peaks (0.65, 6.28, 131.30 ppm; 6.22 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 39 + QE PHE 38 OK 78 78 100 100 2.5-5.4 ~10757=78, ~8126=74...(28) QD2 LEU 66 + QE PHE 38 OK 68 76 90 99 2.0-8.5 4739/2.2=45, 10791=44...(21) QD1 LEU 126 - QE PHE 38 lone 6 93 75 9 5.3-10.3 4299/4765=4, 4298/8490=3 QD2 LEU 64 - QE PHE 38 lone 3 86 45 8 6.3-12.1 11015/9396=6 QD2 LEU 79 - QE PHE 38 lone 1 58 65 3 5.7-10.6 2390/11540=1 QD1 ILE 83 - QE PHE 38 far 0 61 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 9789 from cnoeabs.peaks (1.02, 6.23, 129.00 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.76: QD2 LEU 116 + HZ PHE 38 OK 55 94 60 98 2.0-8.4 2.1/4740=72, 9400=48...(19) HB2 LEU 116 + HZ PHE 38 OK 47 90 60 88 2.9-10.6 3.1/4740=59, 3.2/9400=42...(6) QD2 LEU 69 - HZ PHE 38 far 10 95 10 - 4.6-13.1 Violated in 9 structures by 0.95 A. Peak 9790 from cnoeabs.peaks (3.86, 0.02, 26.33 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.98: HA LYS 36 + QD1 LEU 39 OK 98 98 100 100 1.6-4.4 8104=95, 6253/6267=62...(28) HA MET 68 - QD1 LEU 39 far 13 87 15 - 5.3-10.1 HA LEU 72 - QD1 LEU 39 far 0 97 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 9791 from cnoeabs.peaks (3.48, 4.16, 62.87 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.75: HB3 PHE 45 + HB2 SER 44 OK 57 83 100 69 4.2-5.9 3.5/1010=35...(6) HB3 PHE 45 + HB3 SER 44 OK 42 83 75 67 4.7-6.8 3.5/1010=35, ~10729=25...(5) Violated in 6 structures by 0.10 A. Peak 9792 from cnoeabs.peaks (2.42, 4.16, 62.87 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: HG2 GLN 47 + HB3 SER 44 OK 85 100 85 100 3.4-7.7 ~1099=48, ~1099=46...(23) HG2 GLN 47 + HB2 SER 44 OK 80 100 80 100 4.6-8.1 ~1099=48, ~1099=46...(22) HG3 GLN 47 + HB3 SER 44 OK 75 100 75 100 4.1-8.0 ~1099=48, ~1099=46...(23) HG3 GLN 47 + HB2 SER 44 OK 45 100 45 100 4.5-8.6 ~1099=48, ~1099=46...(22) QE MET 46 - HB2 SER 44 far 10 100 10 - 5.8-8.1 QE MET 46 - HB3 SER 44 far 5 100 5 - 6.5-8.5 Violated in 2 structures by 0.02 A. Peak 9794 from cnoeabs.peaks (2.44, 4.47, 61.36 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLN 47 + HA SER 44 OK 93 96 100 98 1.9-5.5 3.0/1099=48, 3.0/1109=45...(16) HG3 GLN 47 + HA SER 44 OK 84 96 90 98 2.2-5.8 3.0/1099=48, 3.0/1109=45...(16) QE MET 46 - HA SER 44 far 8 83 10 - 5.0-7.3 Violated in 5 structures by 0.03 A. Peak 9800 from cnoeabs.peaks (2.39, 1.60, 25.35 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.91: HG3 GLU 37 + HG3 LYS 36 OK 91 92 100 99 2.8-5.5 6230/6221=62, ~10800=53...(12) HG2 MET 46 - HG3 LYS 48 far 5 100 5 - 6.0-9.7 HG3 GLN 25 - HG3 LYS 36 far 5 92 5 - 5.4-14.7 HG2 GLN 25 - HG3 LYS 36 far 0 94 0 - 6.3-16.4 QE MET 46 - HG3 LYS 48 far 0 71 0 - 6.7-9.0 HB3 PRO 118 - HG3 LYS 48 far 0 68 0 - 7.1-15.5 Violated in 8 structures by 0.15 A. Peak 9801 from cnoeabs.peaks (2.39, 1.45, 25.35 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: QE MET 46 - HG2 LYS 48 far 4 71 5 - 6.6-9.5 HB3 PRO 118 - HG2 LYS 48 far 0 68 0 - 6.9-16.1 HG2 MET 46 - HG2 LYS 48 far 0 100 0 - 7.3-10.5 Violated in 20 structures by 2.49 A. Peak 9802 from cnoeabs.peaks (3.90, 1.61, 26.78 ppm; 4.64 A): 1 out of 8 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 1.6-4.2 11505=100, 11506/1.8=89...(17) HA LYS 86 - HG LEU 108 far 2 48 5 - 6.1-9.7 HA TYR 112 - HG LEU 108 far 0 88 0 - 6.3-8.5 HD3 PRO 98 - HG LEU 108 far 0 91 0 - 6.6-9.6 HA LYS 86 - HG3 ARG 144 far 0 32 0 - 7.7-24.6 HD2 PRO 129 - HG3 ARG 49 far 0 83 0 - 8.4-13.2 HA LYS 86 - HG2 ARG 144 far 0 24 0 - 9.1-24.7 HA TYR 112 - HG3 ARG 49 far 0 98 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 9803 from cnoeabs.peaks (7.49, 2.07, 44.17 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HE ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 47 - HD2 ARG 49 far 0 99 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 9804 from cnoeabs.peaks (7.11, 2.07, 44.17 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 45 + HD2 ARG 49 OK 96 97 100 100 2.0-6.3 9828/1.8=86...(14) QD TYR 70 - HD2 ARG 49 far 0 60 0 - 8.0-14.0 Violated in 3 structures by 0.13 A. Peak 9806 from cnoeabs.peaks (2.35, 4.10, 62.73 ppm; 4.95 A): 4 out of 7 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 97 97 100 100 1.7-5.2 2.9/8174=82, ~10678=55...(17) HB2 GLN 47 + HA PRO 52 OK 97 97 100 100 1.8-3.9 2.9/8174=82...(16) HB2 PRO 98 + HA THR 99 OK 96 96 100 100 4.1-6.2 3265/3.0=84, 2.3/9158=83...(23) HB2 GLN 47 + HA VAL 53 OK 21 48 60 73 5.5-7.2 2.9/9839=39, ~10438=20...(10) HB3 GLN 47 - HA VAL 53 poor 19 48 40 - 4.9-8.6 HG3 MET 11 - HA THR 99 far 6 56 10 - 5.6-22.0 HG3 MET 11 - HA VAL 53 far 0 27 0 - 9.8-29.6 Violated in 0 structures by 0.00 A. Peak 9807 from cnoeabs.peaks (7.15, 4.08, 62.40 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.99: QE TYR 115 + HA VAL 53 OK 99 99 100 100 2.1-5.4 9835/3.2=88, 9808/3.2=84...(18) QE TYR 115 - HA PRO 52 poor 10 51 20 - 5.8-8.0 QD TYR 117 - HA PRO 52 far 0 51 0 - 6.5-10.3 QD TYR 117 - HA VAL 53 far 0 99 0 - 8.3-13.0 Violated in 3 structures by 0.03 A. Peak 9808 from cnoeabs.peaks (7.16, 1.05, 21.00 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QG2 VAL 53 OK 100 100 100 100 3.0-4.9 8237/2.1=78, 2.2/8236=71...(24) QD TYR 117 - QG2 VAL 53 far 0 97 0 - 5.4-10.4 Violated in 15 structures by 0.38 A. Peak 9809 from cnoeabs.peaks (7.00, 1.05, 21.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 43 + QG2 VAL 53 OK 100 100 100 100 1.8-3.7 10632/2.1=76...(18) HZ PHE 45 - QG2 VAL 53 far 0 98 0 - 7.7-12.0 Violated in 0 structures by 0.00 A. Peak 9810 from cnoeabs.peaks (3.79, 4.08, 62.40 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.53: HA GLN 47 + HA PRO 52 OK 53 53 100 100 1.4-3.4 8174=90, 10674/2.3=86...(16) HA GLN 47 - HA VAL 53 poor 16 100 25 65 5.2-7.1 ~8184=25, 2.9/10981=14...(10) HA3 GLY 50 - HA PRO 52 far 0 29 0 - 6.1-7.3 HA3 GLY 50 - HA VAL 53 far 0 68 0 - 9.4-10.4 HA THR 110 - HA VAL 53 far 0 87 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 9812 from cnoeabs.peaks (8.29, 0.56, 11.03 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.98: H LEU 64 + QD1 ILE 58 OK 98 100 100 98 2.2-4.7 3.6/8284=63...(11) H GLN 25 - QD1 ILE 58 far 14 96 15 - 5.0-12.3 H THR 18 - QD1 ILE 58 far 14 90 15 - 2.5-12.0 H THR 99 - QD1 ILE 58 far 0 65 0 - 9.3-12.0 H ASP 32 - QD1 ILE 58 far 0 71 0 - 9.8-15.6 Violated in 4 structures by 0.08 A. Peak 9813 from cnoeabs.peaks (6.90, 0.56, 11.03 ppm; 4.34 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 25 - QD1 ILE 58 poor 20 99 20 - 4.3-9.9 HZ PHE 23 - QD1 ILE 58 poor 17 85 20 - 2.8-18.1 HD2 HIS 14 - QD1 ILE 58 far 15 100 15 - 3.7-11.1 ! HE21 GLN 22 - QD1 ILE 58 far 10 100 10 - 4.9-19.1 HE21 GLN 111 - QD1 ILE 58 far 0 93 0 - 6.7-10.8 H LEU 29 - QD1 ILE 58 far 0 97 0 - 7.8-11.5 Violated in 15 structures by 0.88 A. Peak 9814 from cnoeabs.peaks (6.57, 0.56, 11.03 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - QD1 ILE 58 far 9 92 10 - 4.7-20.4 Violated in 20 structures by 7.41 A. Peak 9815 from cnoeabs.peaks (1.98, 0.56, 11.03 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.99: HB VAL 63 + QD1 ILE 58 OK 98 98 100 100 1.8-4.3 2.1/8351=66, 3.0/8284=63...(25) HB ILE 56 + QD1 ILE 58 OK 54 68 95 83 2.8-5.3 2.1/10135=65...(6) QE MET 59 - QD1 ILE 58 far 5 99 5 - 4.5-8.0 HB3 MET 11 - QD1 ILE 58 far 4 85 5 - 4.8-13.7 QE MET 11 - QD1 ILE 58 far 4 81 5 - 4.2-9.1 HB2 GLN 111 - QD1 ILE 58 far 0 90 0 - 6.0-9.9 HB2 LYS 61 - QD1 ILE 58 far 0 73 0 - 6.2-7.9 Violated in 1 structures by 0.01 A. Peak 9816 from cnoeabs.peaks (4.25, 1.34, 16.46 ppm; 5.43 A): 2 out of 4 assignments used, quality = 0.81: HB THR 92 + QB ALA 60 OK 65 99 80 82 4.9-7.5 9113/11585=44...(8) HB THR 99 + QB ALA 60 OK 46 90 65 78 5.2-8.2 4.4/8315=27...(7) HB THR 102 - QB ALA 60 poor 10 89 30 37 6.1-11.1 9190/8319=23, 9190/10177=18 HA LEU 95 - QB ALA 60 far 0 78 0 - 7.0-11.9 Violated in 14 structures by 0.39 A. Peak 9817 from cnoeabs.peaks (4.50, 2.07, 30.27 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.82: HA ASP 13 + HB3 LYS 61 OK 71 95 75 100 2.5-9.3 8005/1.8=87, 8006=85...(13) HA HIS 14 + HB3 LYS 61 OK 37 96 55 71 2.0-12.7 9856/1.8=25, 9820/3.0=21...(15) Violated in 7 structures by 0.53 A. Peak 9818 from cnoeabs.peaks (4.48, 1.59, 28.90 ppm; 5.22 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 13 + HD3 LYS 61 OK 98 98 100 100 2.3-6.6 8005/3.6=80, 8006/3.6=77...(18) HA ASP 13 + HD2 LYS 61 OK 93 98 95 100 2.1-7.0 8005/3.6=80, 8006/3.6=77...(18) Violated in 1 structures by 0.04 A. Peak 9820 from cnoeabs.peaks (4.50, 3.62, 57.62 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.96: HA ASP 13 + HA LYS 61 OK 90 95 95 100 1.9-8.6 8005/3.0=83, 8006/3.0=81...(16) HA HIS 14 + HA LYS 61 OK 56 96 75 78 1.8-11.5 9817/3.0=27, 9856/3.0=24...(14) Violated in 2 structures by 0.17 A. Peak 9821 from cnoeabs.peaks (7.16, 3.34, 49.96 ppm; 6.79 A): 2 out of 5 assignments used, quality = 1.00: QE TYR 115 + HD3 PRO 57 OK 100 100 100 100 1.6-3.0 10590/2.3=98...(18) QE TYR 115 + HD2 PRO 57 OK 100 100 100 100 1.9-4.4 10590/2.3=98...(17) QD PHE 106 - HD3 PRO 57 far 0 76 0 - 9.2-14.3 QD PHE 106 - HD2 PRO 57 far 0 75 0 - 9.6-14.1 H LYS 36 - HD2 PRO 57 far 0 62 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 9822 from cnoeabs.peaks (1.95, 3.34, 49.96 ppm; 4.66 A): 2 out of 10 assignments used, quality = 1.00: HB ILE 56 + HD2 PRO 57 OK 99 99 100 100 3.5-4.3 4.8=90, 2.1/8251=49...(46) HB ILE 56 + HD3 PRO 57 OK 99 99 100 100 4.6-5.1 4.8=90, 2.1/8251=48...(44) HG3 PRO 12 - HD2 PRO 57 far 0 68 0 - 6.6-18.0 HG3 PRO 12 - HD3 PRO 57 far 0 67 0 - 6.7-19.0 HG2 PRO 12 - HD3 PRO 57 far 0 75 0 - 7.2-18.7 HG2 PRO 12 - HD2 PRO 57 far 0 76 0 - 7.3-18.2 HB3 MET 11 - HD3 PRO 57 far 0 94 0 - 8.0-20.5 HB3 MET 11 - HD2 PRO 57 far 0 95 0 - 8.8-19.3 HB3 PRO 98 - HD2 PRO 57 far 0 100 0 - 9.4-13.9 HB2 GLN 62 - HD2 PRO 57 far 0 76 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9823 from cnoeabs.peaks (0.65, 3.34, 49.96 ppm; 4.62 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 66 + HD3 PRO 57 OK 83 93 90 99 2.7-6.8 ~10423=50, 8400/3.8=47...(18) QD2 LEU 66 + HD2 PRO 57 OK 82 92 90 99 3.6-6.4 ~10423=50, 8400/3.8=47...(19) QD2 LEU 64 + HD3 PRO 57 OK 76 76 100 100 2.8-4.6 8267/2.3=72...(43) QD2 LEU 64 + HD2 PRO 57 OK 75 75 100 100 1.6-5.1 8267/2.3=72...(43) QD2 LEU 39 - HD2 PRO 57 poor 13 94 45 32 4.8-8.9 1912/8521=14...(5) QD2 LEU 39 - HD3 PRO 57 far 9 95 10 - 4.8-10.0 HB3 LEU 116 - HD3 PRO 57 far 0 73 0 - 7.6-11.2 HB3 LEU 116 - HD2 PRO 57 far 0 72 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 9824 from cnoeabs.peaks (1.59, 0.58, 16.80 ppm; 4.14 A): 2 out of 5 assignments used, quality = 0.99: HD2 LYS 61 + QG2 ILE 58 OK 91 100 95 96 3.3-6.6 5.2/8279=42, 3.6/8331=34...(13) HD3 LYS 61 + QG2 ILE 58 OK 86 100 90 96 4.4-6.9 5.2/8279=42, 3.6/8331=34...(13) HB2 LEU 97 - QG2 ILE 58 poor 19 95 20 - 4.1-9.9 HB3 LEU 64 - QG2 ILE 58 far 7 73 10 - 4.5-7.4 HG LEU 108 - QG2 ILE 58 far 0 92 0 - 8.6-12.7 Violated in 3 structures by 0.13 A. Peak 9825 from cnoeabs.peaks (8.66, 1.28, 26.45 ppm; 6.33 A): 0 out of 3 assignments used, quality = 0.00: H THR 92 - HG LEU 87 poor 15 43 70 52 6.7-9.4 ~2808=24, ~2816=19...(4) H ILE 56 - HG12 ILE 58 lone 10 100 85 12 3.5-8.3 6518/3.2=10 H ILE 56 - HG13 ILE 58 lone 5 99 45 12 4.6-9.8 6518/3.2=10 Violated in 5 structures by 0.12 A. Peak 9826 from cnoeabs.peaks (8.96, 1.28, 26.45 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: H MET 59 + HG12 ILE 58 OK 97 97 100 100 4.6-5.6 1592/2.1=91, 1568/3.2=89...(15) H MET 59 + HG13 ILE 58 OK 94 94 100 100 4.6-5.9 1592/2.1=91, 1568/3.2=89...(15) Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (0.58, 1.26, 25.29 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + HG2 LYS 61 OK 97 97 100 100 3.9-5.9 8279/3.8=73, 8295/4.9=55...(18) QG2 ILE 58 + HG3 LYS 61 OK 94 100 95 100 4.0-6.2 8279/3.8=73, 8295/4.9=55...(15) QD1 ILE 58 - HG2 LYS 61 far 3 67 5 - 6.0-8.6 QD1 ILE 58 - HG3 LYS 61 far 0 71 0 - 6.8-8.7 Violated in 4 structures by 0.03 A. Peak 9828 from cnoeabs.peaks (1.32, 2.29, 33.54 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 60 + HG3 GLN 62 OK 86 92 100 94 2.4-6.4 9852=40, 10177/10131=38...(18) QB ALA 60 + HG2 GLN 62 OK 80 91 95 93 2.4-6.9 9852=38, 9852/1.8=36...(17) HG3 LYS 24 - HG3 GLN 62 poor 19 85 40 56 4.1-15.5 11373/2.9=23...(10) HG3 LYS 24 - HG2 GLN 62 poor 12 84 25 57 3.6-15.6 11373/2.9=23...(11) Violated in 1 structures by 0.05 A. Peak 9829 from cnoeabs.peaks (2.09, 0.93, 20.65 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.84: HB3 GLN 25 + QG2 VAL 63 OK 84 100 85 99 1.7-9.0 1.8/9830=61, 9872/2.1=28...(30) HB2 LEU 26 - QG2 VAL 63 far 8 81 10 - 1.8-7.7 HB3 GLN 62 - QG2 VAL 63 far 0 71 0 - 4.6-6.5 HB3 LYS 36 - QG2 VAL 63 far 0 100 0 - 6.8-13.0 HB3 LYS 61 - QG2 VAL 63 far 0 83 0 - 7.0-9.5 HB VAL 53 - QG2 VAL 63 far 0 100 0 - 7.7-11.9 Violated in 9 structures by 0.81 A. Peak 9830 from cnoeabs.peaks (2.18, 0.93, 20.65 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.72: HB2 GLN 25 + QG2 VAL 63 OK 72 85 85 100 1.8-8.7 1.8/9829=77, 9873/2.1=33...(30) HB3 PRO 57 - QG2 VAL 63 far 15 100 15 - 3.7-8.6 HG LEU 29 - QG2 VAL 63 far 0 63 0 - 5.7-8.9 Violated in 12 structures by 1.02 A. Peak 9831 from cnoeabs.peaks (4.16, 0.93, 20.65 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.93: HA LEU 64 + QG2 VAL 63 OK 93 93 100 100 3.3-5.5 9875/2.1=93, 3.7/8353=89...(19) Violated in 1 structures by 0.00 A. Peak 9832 from cnoeabs.peaks (7.81, 0.91, 21.64 ppm; 4.32 A): 2 out of 10 assignments used, quality = 0.91: H TYR 27 + QG1 VAL 63 OK 77 97 90 88 3.7-6.9 8367/2.1=39...(23) H LEU 26 + QG1 VAL 63 OK 59 89 70 96 3.2-7.6 8367/2.1=42...(18) H SER 44 - QG1 VAL 53 far 6 63 10 - 5.1-8.1 H TRP 17 - QG1 VAL 63 lone 0 63 40 2 2.2-11.0 H GLY 94 - QG1 VAL 63 far 0 100 0 - 7.7-12.6 H THR 110 - QG1 VAL 53 far 0 57 0 - 7.7-11.2 H LEU 26 - QG1 VAL 53 far 0 52 0 - 8.5-13.3 HE22 GLN 133 - QG1 VAL 53 far 0 42 0 - 8.5-13.9 H TYR 27 - QG1 VAL 53 far 0 60 0 - 8.7-14.1 H TRP 17 - QG1 VAL 53 far 0 34 0 - 9.9-20.7 Violated in 11 structures by 0.33 A. Peak 9834 from cnoeabs.peaks (7.94, 0.93, 20.65 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 9835 from cnoeabs.peaks (6.88, 0.93, 20.65 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.92: HE21 GLN 25 + QG2 VAL 63 OK 92 97 95 100 2.2-7.7 4.4/9829=66, 4.4/9830=63...(24) HZ PHE 23 - QG2 VAL 63 poor 20 100 20 - 3.3-15.6 H LEU 29 - QG2 VAL 63 poor 17 63 35 76 4.9-9.3 4.3/9868=40, 9836/2.1=16...(15) HE21 GLN 62 - QG2 VAL 63 far 7 71 10 - 4.2-9.7 HE21 GLN 111 - QG2 VAL 63 far 5 100 5 - 5.4-10.8 HD2 HIS 14 - QG2 VAL 63 far 5 92 5 - 5.1-14.3 HE21 GLN 22 - QG2 VAL 63 far 4 87 5 - 4.2-16.2 Violated in 7 structures by 0.31 A. Peak 9836 from cnoeabs.peaks (6.89, 0.91, 21.64 ppm; 4.04 A): 2 out of 12 assignments used, quality = 0.96: HE21 GLN 25 + QG1 VAL 63 OK 94 100 95 99 1.7-6.2 9835/2.1=47, 3.5/8361=31...(24) H LEU 29 + QG1 VAL 63 OK 28 87 55 59 4.2-8.0 3.6/10541=12, 9835/2.1=9...(16) HZ PHE 23 - QG1 VAL 63 poor 15 96 30 53 4.0-14.3 2.2/10635=26...(4) HE21 GLN 111 - QG1 VAL 53 poor 13 63 20 - 4.2-9.1 HD2 HIS 14 - QG1 VAL 63 far 10 100 10 - 5.3-12.7 HE21 GLN 22 - QG1 VAL 63 far 10 99 10 - 2.4-15.1 HE22 GLN 47 - QG1 VAL 53 far 0 57 0 - 6.8-10.3 HE21 GLN 22 - QG1 VAL 53 far 0 62 0 - 6.9-23.1 HZ PHE 23 - QG1 VAL 53 far 0 58 0 - 7.9-22.0 HE21 GLN 111 - QG1 VAL 63 far 0 99 0 - 8.0-12.0 HD2 HIS 14 - QG1 VAL 53 far 0 64 0 - 9.1-21.5 HE21 GLN 25 - QG1 VAL 53 far 0 65 0 - 9.6-14.9 Violated in 3 structures by 0.04 A. Peak 9838 from cnoeabs.peaks (0.77, 4.17, 53.78 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.86: QD2 LEU 95 + HA LEU 64 OK 82 97 95 88 1.9-7.1 9853/6622=70, 8618=28...(10) QD1 LEU 108 + HA LEU 64 OK 25 81 45 69 4.6-7.2 10168=17, 2.1/9266=17...(13) QD2 LEU 72 - HA LEU 64 far 5 99 5 - 5.8-10.3 QD1 LEU 72 - HA LEU 64 far 0 97 0 - 7.6-10.8 QG2 VAL 73 - HA LEU 64 far 0 96 0 - 8.0-10.2 QD1 LEU 79 - HA LEU 64 far 0 93 0 - 9.9-13.1 Violated in 4 structures by 0.13 A. Peak 9839 from cnoeabs.peaks (3.07, 0.64, 24.26 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.93: HA2 GLY 78 + QD1 LEU 126 OK 93 98 95 100 1.6-5.6 1.8/10253=88, 8704=85...(20) HE2 LYS 34 - QD1 LEU 126 far 0 89 0 - 6.8-23.0 HA TYR 119 - QD1 LEU 126 far 0 97 0 - 7.1-9.3 HE3 LYS 34 - QD1 LEU 126 far 0 95 0 - 7.8-23.1 HB3 ASP 30 - QD1 LEU 126 far 0 100 0 - 8.8-19.0 HB3 TRP 88 - QD1 LEU 126 far 0 100 0 - 9.9-12.5 Violated in 2 structures by 0.16 A. Peak 9840 from cnoeabs.peaks (4.01, 0.63, 25.34 ppm; 5.02 A): 3 out of 7 assignments used, quality = 1.00: HB THR 107 + QD2 LEU 64 OK 99 100 100 99 3.8-6.4 10401/10409=63...(27) HA VAL 63 + QD2 LEU 64 OK 95 96 100 99 4.8-5.9 3.6/9845=72, ~8353=57...(16) HA LEU 69 + QD2 LEU 64 OK 85 90 95 99 4.4-6.5 3.9/8478=75...(16) HA GLN 25 - QD2 LEU 64 poor 10 60 45 37 5.3-10.9 6609/9845=13...(8) HA MET 113 - QD2 LEU 64 far 5 92 5 - 6.3-8.8 HB2 SER 103 - QD2 LEU 64 far 0 100 0 - 7.3-11.4 HA LYS 114 - QD2 LEU 64 far 0 92 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 9841 from cnoeabs.peaks (3.71, 0.63, 25.34 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: HA THR 107 + QD2 LEU 64 OK 98 100 100 98 4.3-6.6 3.2/10916=49...(26) HA LEU 108 + QD2 LEU 64 OK 98 98 100 100 1.9-4.2 11017=63, 11018/2.1=57...(32) HA ILE 91 - QD2 LEU 64 far 0 97 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 9842 from cnoeabs.peaks (3.81, 0.63, 25.34 ppm; 6.11 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 64 OK 97 97 100 100 3.2-4.5 8462/8478=87, 11154=66...(14) HA THR 110 + QD2 LEU 64 OK 83 100 90 92 6.6-7.9 5.0/11244=70...(7) HA ALA 104 + QD2 LEU 64 OK 56 68 95 86 4.7-7.8 10564/10409=56...(7) HA MET 68 - QD2 LEU 64 far 0 63 0 - 7.8-9.1 HA TYR 27 - QD2 LEU 64 far 0 71 0 - 8.1-12.0 HD2 PRO 118 - QD2 LEU 64 far 0 92 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 9844 from cnoeabs.peaks (2.78, 0.63, 25.34 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLN 111 + QD2 LEU 64 OK 99 99 100 100 1.5-4.9 1.8/8373=100...(24) HE2 LYS 114 - QD2 LEU 64 far 10 65 15 - 4.2-9.8 HB3 TYR 119 - QD2 LEU 64 far 0 100 0 - 9.6-12.5 HE3 LYS 76 - QD2 LEU 64 far 0 73 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 9845 from cnoeabs.peaks (8.29, 0.63, 25.34 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.1-4.5 3.0/1841=74, 4.9=65...(19) H GLN 25 - QD2 LEU 64 far 4 89 5 - 5.6-12.4 H VAL 71 - QD2 LEU 64 far 0 99 0 - 7.0-9.0 H THR 99 - QD2 LEU 64 far 0 78 0 - 7.7-11.2 H LEU 39 - QD2 LEU 64 far 0 83 0 - 8.5-10.9 H THR 18 - QD2 LEU 64 far 0 97 0 - 9.4-16.9 Violated in 1 structures by 0.01 A. Peak 9847 from cnoeabs.peaks (7.65, 0.63, 25.34 ppm; 5.17 A): 2 out of 3 assignments used, quality = 0.95: H LEU 66 + QD2 LEU 64 OK 90 96 100 94 4.3-5.5 4.4/6626=64...(10) H LEU 97 + QD2 LEU 64 OK 53 100 55 97 4.4-9.1 11422/10625=48...(18) H LYS 93 - QD2 LEU 64 far 0 60 0 - 7.2-9.8 Violated in 4 structures by 0.02 A. Peak 9848 from cnoeabs.peaks (7.32, 0.63, 25.34 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.95: QD TYR 115 + QD2 LEU 64 OK 93 98 100 95 2.8-5.5 2.2/9884=75...(15) H ARG 109 + QD2 LEU 64 OK 33 60 75 74 4.5-7.1 3.6/8369=39...(10) H PHE 67 - QD2 LEU 64 far 4 73 5 - 5.9-7.2 H ARG 35 - QD2 LEU 64 far 0 100 0 - 9.4-13.3 Violated in 1 structures by 0.01 A. Peak 9849 from cnoeabs.peaks (8.53, 0.63, 25.34 ppm; 6.49 A): 2 out of 2 assignments used, quality = 1.00: H GLN 111 + QD2 LEU 64 OK 100 100 100 100 4.0-5.2 2.9/11244=96...(21) H LEU 108 + QD2 LEU 64 OK 93 93 100 100 2.6-5.5 2.8/8369=60, ~11018=51...(24) Violated in 0 structures by 0.00 A. Peak 9850 from cnoeabs.peaks (7.67, 1.14, 27.00 ppm; 5.47 A): 2 out of 4 assignments used, quality = 0.84: H LEU 97 + HG LEU 64 OK 61 90 70 96 3.1-9.0 7159/2.1=30, ~3193=25...(17) H LEU 66 + HG LEU 64 OK 60 60 100 99 3.7-5.9 4.4/6625=76, 3.6/8386=57...(11) H GLU 28 - HG LEU 64 far 0 65 0 - 7.6-10.2 H PHE 106 - HG LEU 64 far 0 68 0 - 9.6-12.5 Violated in 1 structures by 0.01 A. Peak 9851 from cnoeabs.peaks (8.29, 1.14, 27.00 ppm; 5.17 A): 1 out of 6 assignments used, quality = 1.00: H LEU 64 + HG LEU 64 OK 100 100 100 100 2.6-4.6 5.2=99, 9845/2.1=93...(16) H GLN 25 - HG LEU 64 poor 11 90 30 42 5.7-12.5 1807/8353=27...(5) H LEU 39 - HD2 LYS 123 far 6 41 15 - 5.7-14.3 H VAL 71 - HG LEU 64 far 0 99 0 - 7.7-11.5 H THR 99 - HG LEU 64 far 0 76 0 - 8.7-12.1 H VAL 71 - HD2 LYS 123 far 0 54 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 9852 from cnoeabs.peaks (9.21, 1.14, 27.00 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.89: H ASP 65 + HG LEU 64 OK 89 89 100 100 2.4-4.5 6625=83, 6626/2.1=68...(16) H TYR 112 - HG LEU 64 poor 17 87 25 80 5.3-8.2 9299/2.1=49, 1855/2.1=18...(8) Violated in 0 structures by 0.00 A. Peak 9855 from cnoeabs.peaks (6.79, 3.82, 56.99 ppm; 6.09 A): 2 out of 4 assignments used, quality = 0.96: QE TYR 112 + HA LEU 66 OK 91 98 95 98 4.4-7.8 9397/9372=72...(5) QD PHE 67 + HA LEU 66 OK 57 60 100 95 6.1-6.7 6656/3.6=59...(9) HD21 ASN 96 - HA LEU 66 far 14 96 15 - 3.5-17.8 HZ3 TRP 17 - HA LEU 66 far 0 85 0 - 9.0-25.0 Violated in 2 structures by 0.01 A. Peak 9856 from cnoeabs.peaks (1.00, 0.57, 21.20 ppm; 2.75 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 66 OK 98 100 100 98 1.8-4.1 2.1/9393=44...(42) QD1 LEU 116 + QD1 LEU 66 OK 90 92 100 98 1.6-3.5 9393=50, 2.1/9865=25...(40) QD2 LEU 69 + QD1 LEU 66 OK 83 100 95 87 1.7-4.9 8478=46, 8462/1907=25...(25) HB2 LEU 39 - QD1 LEU 66 far 0 73 0 - 4.3-8.2 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 5.8-7.2 HG12 ILE 136 - QD1 LEU 66 far 0 93 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 9857 from cnoeabs.peaks (1.14, 0.57, 21.20 ppm; 3.33 A): 2 out of 7 assignments used, quality = 0.88: HG LEU 64 + QD1 LEU 66 OK 77 100 100 77 2.7-4.8 8353/10990=37...(11) QD1 LEU 69 + QD1 LEU 66 OK 49 65 85 88 1.8-5.0 2.1/8478=49, 3.2/9890=25...(17) QG2 THR 92 - QD1 LEU 66 far 0 92 0 - 6.2-8.7 QG2 THR 18 - QD1 LEU 66 far 0 100 0 - 7.0-17.5 HB2 LEU 72 - QD1 LEU 66 far 0 65 0 - 8.1-9.9 QB ALA 105 - QD1 LEU 66 far 0 81 0 - 9.3-10.7 HD2 LYS 123 - QD1 LEU 66 far 0 85 0 - 9.9-12.5 Violated in 7 structures by 0.17 A. Peak 9858 from cnoeabs.peaks (2.69, 0.57, 21.20 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.8-4.6 1.8/9898=65, 10218=62...(27) HB2 PHE 43 - QD1 LEU 66 far 0 100 0 - 6.8-8.9 HB2 ASP 32 - QD1 LEU 66 far 0 100 0 - 8.3-12.7 HB3 ASP 16 - QD1 LEU 66 far 0 99 0 - 9.3-17.9 HB3 CYS 121 - QD1 LEU 66 far 0 83 0 - 9.9-15.3 Violated in 1 structures by 0.01 A. Peak 9859 from cnoeabs.peaks (0.32, 0.57, 21.20 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.80: QD2 LEU 42 + QD1 LEU 66 OK 80 97 85 97 3.7-6.4 8405/2.1=70...(20) QD1 ILE 91 - QD1 LEU 66 far 0 100 0 - 8.0-9.5 HG2 LYS 123 - QD1 LEU 66 far 0 78 0 - 8.4-13.7 Violated in 14 structures by 0.70 A. Peak 9860 from cnoeabs.peaks (2.95, 0.57, 21.20 ppm; 4.55 A): 2 out of 8 assignments used, quality = 1.00: HB2 TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.9-5.7 1.8/9858=83, 9367=58...(29) HB3 TYR 27 + QD1 LEU 66 OK 22 90 35 69 3.3-11.2 8403/2.1=35, 4.5/4812=14...(12) HB3 PHE 67 - QD1 LEU 66 far 15 100 15 - 6.0-6.9 HB2 HIS 14 - QD1 LEU 66 far 0 63 0 - 6.7-16.3 HA VAL 71 - QD1 LEU 66 far 0 85 0 - 8.0-9.8 HE3 LYS 93 - QD1 LEU 66 far 0 95 0 - 8.1-14.2 HE2 LYS 93 - QD1 LEU 66 far 0 100 0 - 9.3-14.5 HB2 ASP 30 - QD1 LEU 66 far 0 71 0 - 9.8-14.2 Violated in 5 structures by 0.07 A. Peak 9861 from cnoeabs.peaks (0.88, 0.67, 24.82 ppm; 3.11 A): 3 out of 10 assignments used, quality = 0.87: QG2 ILE 56 + QD2 LEU 66 OK 60 93 70 92 3.5-5.6 9864/2.1=36, 3.2/8400=24...(27) HB3 LEU 42 + QD2 LEU 66 OK 58 97 80 75 2.6-9.5 3.1/8405=39, ~9893=18...(11) QG1 VAL 53 + QD2 LEU 66 OK 26 68 60 63 2.7-7.3 2.1/9862=20...(14) QD1 LEU 64 - QD2 LEU 66 far 12 83 15 - 3.9-7.1 QG1 VAL 63 - QD2 LEU 66 far 3 65 5 - 3.5-8.4 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 6.2-12.3 QD1 ILE 101 - QD2 LEU 66 far 0 99 0 - 7.7-12.2 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 8.2-13.7 QG2 ILE 136 - QD2 LEU 66 far 0 100 0 - 8.3-11.4 QG2 VAL 80 - QD2 LEU 66 far 0 93 0 - 9.9-12.6 Violated in 9 structures by 0.16 A. Peak 9862 from cnoeabs.peaks (1.05, 0.67, 24.82 ppm; 3.12 A): 3 out of 7 assignments used, quality = 0.94: HB2 LEU 116 + QD2 LEU 66 OK 70 89 85 92 3.6-6.8 ~9393=20, ~11089=16...(28) QD2 LEU 26 + QD2 LEU 66 OK 57 78 75 98 1.6-6.3 11466/2.1=30...(34) QG2 VAL 53 + QD2 LEU 66 OK 57 100 85 67 3.0-6.7 9808/11522=20...(16) HG2 ARG 35 - QD2 LEU 66 far 9 89 10 - 3.5-10.5 HG3 LYS 114 - QD2 LEU 66 far 0 100 0 - 4.7-11.2 QG2 THR 110 - QD2 LEU 66 far 0 78 0 - 6.7-8.7 HG13 ILE 91 - QD2 LEU 66 far 0 100 0 - 9.9-13.0 Violated in 10 structures by 0.08 A. Peak 9863 from cnoeabs.peaks (1.19, 0.67, 24.82 ppm; 3.55 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 26 + QD2 LEU 66 OK 96 97 100 99 2.5-5.0 10913=46, 10875/1914=36...(29) HG13 ILE 56 + QD2 LEU 66 OK 78 97 85 95 2.4-6.2 2.1/1919=35, 3.2/9901=31...(21) HG12 ILE 56 + QD2 LEU 66 OK 73 96 80 96 3.0-6.4 2.1/1919=35, 3.2/9901=31...(21) QD1 LEU 69 - QD2 LEU 66 poor 19 76 25 - 3.8-6.4 HB3 LEU 108 - QD2 LEU 66 far 0 100 0 - 5.9-10.1 HB2 LEU 72 - QD2 LEU 66 far 0 76 0 - 8.7-11.4 Violated in 4 structures by 0.08 A. Peak 9864 from cnoeabs.peaks (0.87, 0.57, 21.20 ppm; 3.30 A): 2 out of 10 assignments used, quality = 0.96: QG2 ILE 56 + QD1 LEU 66 OK 92 100 95 97 1.9-5.5 9901/2.1=35, 9683=32...(34) QD1 LEU 64 + QD1 LEU 66 OK 49 97 75 67 1.6-5.3 2.1/9857=39...(12) HB3 LEU 42 - QD1 LEU 66 far 0 100 0 - 4.9-7.4 QD1 LEU 97 - QD1 LEU 66 far 0 97 0 - 5.5-10.2 QD2 LEU 97 - QD1 LEU 66 far 0 76 0 - 6.8-11.0 QD1 ILE 101 - QD1 LEU 66 far 0 90 0 - 7.9-10.1 QG2 ILE 101 - QD1 LEU 66 far 0 95 0 - 8.2-11.9 QG2 ILE 136 - QD1 LEU 66 far 0 95 0 - 8.5-10.5 QG2 ILE 83 - QD1 LEU 66 far 0 93 0 - 9.5-11.4 QG2 VAL 80 - QD1 LEU 66 far 0 73 0 - 9.5-11.9 Violated in 6 structures by 0.13 A. Peak 9865 from cnoeabs.peaks (1.41, 0.57, 21.20 ppm; 3.52 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 116 + QD1 LEU 66 OK 99 100 100 100 2.1-3.9 2.1/9393=70, 2.1/9856=31...(34) HB2 LEU 69 + QD1 LEU 66 OK 63 73 95 90 2.7-5.1 3.2/8478=40, 1.8/9890=38...(19) HD2 LYS 114 - QD1 LEU 66 far 10 100 10 - 4.1-8.8 HG2 LYS 24 - QD1 LEU 66 far 5 100 5 - 2.7-12.2 HB2 ARG 35 - QD1 LEU 66 far 5 100 5 - 4.9-10.3 HB2 ARG 109 - QD1 LEU 66 far 0 65 0 - 8.0-10.8 HG3 LYS 93 - QD1 LEU 66 far 0 99 0 - 8.3-13.1 HG2 LYS 36 - QD1 LEU 66 far 0 100 0 - 8.7-13.6 HG12 ILE 91 - QD1 LEU 66 far 0 87 0 - 9.0-11.3 HG2 ARG 49 - QD1 LEU 66 far 0 81 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 9866 from cnoeabs.peaks (7.17, 0.57, 21.20 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: QE TYR 115 + QD1 LEU 66 OK 95 95 100 100 2.5-4.6 4.5/9858=70...(26) QD TYR 27 - QD1 LEU 66 poor 18 57 35 89 4.4-9.8 ~8403=59, 2.2/4812=28...(12) HE3 TRP 88 - QD1 LEU 66 far 0 60 0 - 7.1-9.4 QD TYR 117 - QD1 LEU 66 far 0 68 0 - 7.1-9.7 H LYS 36 - QD1 LEU 66 far 0 89 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 9868 from cnoeabs.peaks (6.95, 4.19, 58.85 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 38 + HA PHE 67 OK 95 97 100 98 2.7-5.0 2.2/8396=73, 9867/2.8=63...(17) QD TYR 112 - HA PHE 67 far 0 76 0 - 6.3-8.5 QD PHE 23 - HA PHE 67 far 0 93 0 - 9.0-13.8 Violated in 7 structures by 0.16 A. Peak 9869 from cnoeabs.peaks (1.15, 4.19, 58.85 ppm; 6.29 A): 2 out of 7 assignments used, quality = 0.95: QD1 LEU 69 + HA PHE 67 OK 88 90 100 97 4.6-7.5 9923/6700=52...(13) QD1 LEU 26 + HA PHE 67 OK 60 60 100 100 2.5-6.0 ~11233=81, 8441/3.6=45...(23) HB2 LEU 72 - HA PHE 67 far 14 90 15 - 7.4-9.9 HG LEU 64 - HA PHE 67 far 0 96 0 - 8.1-10.6 HD2 LYS 123 - HA PHE 67 far 0 57 0 - 8.1-12.2 QG2 THR 92 - HA PHE 67 far 0 100 0 - 9.5-12.4 QG2 THR 18 - HA PHE 67 far 0 97 0 - 9.9-23.1 Violated in 0 structures by 0.00 A. Peak 9870 from cnoeabs.peaks (9.65, 2.43, 32.01 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 9871 from cnoeabs.peaks (9.67, 2.54, 31.81 ppm; 5.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 9872 from cnoeabs.peaks (9.66, 1.91, 15.10 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 9873 from cnoeabs.peaks (7.30, 2.54, 31.81 ppm; 5.18 A): 2 out of 5 assignments used, quality = 0.55: H PHE 67 + HG3 MET 68 OK 43 96 45 100 4.8-8.0 6664/1983=82...(14) H ASP 30 + HG3 MET 68 OK 21 100 40 52 5.2-9.8 6135/11531=33...(4) H ARG 35 - HG3 MET 68 far 0 99 0 - 6.8-12.7 HZ2 TRP 17 - HG3 MET 68 far 0 87 0 - 8.0-25.2 QD TYR 115 - HG3 MET 68 far 0 100 0 - 9.7-14.0 Violated in 15 structures by 0.79 A. Peak 9874 from cnoeabs.peaks (8.58, 3.84, 55.33 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: H LEU 72 + HA MET 68 OK 99 99 100 100 1.9-4.1 2097/8506=77...(30) Violated in 0 structures by 0.00 A. Peak 9875 from cnoeabs.peaks (9.18, 1.17, 23.77 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.98: H TYR 112 + QD1 LEU 69 OK 97 97 100 100 2.5-5.9 2.9/10993=76...(28) H ASP 65 + QD1 LEU 69 OK 49 96 60 86 3.5-7.9 6626/11376=49...(15) Violated in 2 structures by 0.04 A. Peak 9876 from cnoeabs.peaks (8.55, 1.17, 23.77 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.86: H LEU 72 + QD1 LEU 69 OK 76 85 90 99 4.5-7.3 3.0/9922=61...(26) H GLN 111 + QD1 LEU 69 OK 41 83 55 89 3.4-8.0 3.3/9875=36, ~9919=32...(14) H CYS 121 - QD1 LEU 69 far 0 99 0 - 7.3-12.1 H LYS 85 - QD1 LEU 69 far 0 96 0 - 8.7-12.3 Violated in 17 structures by 0.27 A. Peak 9877 from cnoeabs.peaks (8.52, 1.01, 26.03 ppm; 6.03 A): 2 out of 5 assignments used, quality = 1.00: H LEU 108 + QD2 LEU 69 OK 99 100 100 99 3.9-6.6 2.8/10224=64...(13) H GLN 111 + QD2 LEU 69 OK 93 95 100 99 3.5-6.8 3.3/9919=77, ~9875=41...(14) H CYS 121 - QD2 LEU 69 far 3 65 5 - 7.3-13.1 H VAL 80 - QD2 LEU 69 far 0 71 0 - 7.8-10.6 H MET 46 - QD2 LEU 69 far 0 78 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 9878 from cnoeabs.peaks (9.19, 1.01, 26.03 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: H TYR 112 + QD2 LEU 69 OK 100 100 100 100 2.4-5.4 7368/8459=59, 9297=53...(25) H ASP 65 + QD2 LEU 69 OK 62 100 75 84 4.5-7.4 6626/8478=63...(9) Violated in 1 structures by 0.01 A. Peak 9879 from cnoeabs.peaks (7.48, 1.90, 41.39 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.99: H TYR 70 + HB3 LEU 69 OK 99 99 100 100 2.0-4.2 4.6=100 HE22 GLN 25 - HB3 LEU 69 far 0 90 0 - 8.3-17.0 HD1 TRP 88 - HB3 LEU 69 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 9880 from cnoeabs.peaks (7.23, 1.17, 23.77 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.62: HE3 TRP 88 + QD1 LEU 69 OK 62 63 100 99 1.8-5.8 2.5/8458=83, 4.3/9888=50...(16) QD TYR 27 - QD1 LEU 69 far 0 65 0 - 7.1-13.2 HE3 TRP 17 - QD1 LEU 69 far 0 97 0 - 9.1-22.8 QD PHE 45 - QD1 LEU 69 far 0 99 0 - 9.3-12.9 HZ PHE 106 - QD1 LEU 69 far 0 92 0 - 9.4-14.6 Violated in 4 structures by 0.13 A. Peak 9881 from cnoeabs.peaks (7.35, 1.16, 24.82 ppm; 6.32 A): 3 out of 5 assignments used, quality = 0.99: H GLY 77 + HG2 LYS 76 OK 97 97 100 100 2.5-4.4 3.6/2242=99...(17) H GLU 81 + HG2 LYS 76 OK 54 85 65 98 6.2-8.4 8776/11055=68...(11) QD PHE 43 + QD1 LEU 26 OK 44 57 90 86 4.6-8.2 ~10881=50, ~11219=35...(10) H ASP 41 - QD1 LEU 26 poor 19 28 70 - 5.8-11.4 H ARG 109 - QD1 LEU 26 far 0 56 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 9882 from cnoeabs.peaks (7.64, 1.16, 24.82 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.99: H VAL 82 + HG2 LYS 76 OK 97 97 100 100 4.6-6.6 3.2/11055=100...(39) H LEU 66 + QD1 LEU 26 OK 57 57 100 100 1.3-3.6 11443/2.1=100...(23) H LEU 97 - QD1 LEU 26 poor 13 54 25 - 6.9-12.2 H LYS 93 - HG2 LYS 76 far 4 81 5 - 7.8-11.0 H LYS 93 - QD1 LEU 26 far 0 40 0 - 9.0-13.1 H GLU 122 - QD1 LEU 26 far 0 56 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 9883 from cnoeabs.peaks (7.52, 1.17, 23.77 ppm; 4.52 A): 3 out of 5 assignments used, quality = 0.85: H TYR 70 + QD1 LEU 69 OK 65 65 100 100 1.5-4.6 3.6/2037=78, 4.0/2036=60...(26) H LEU 95 + QD1 LEU 69 OK 43 81 60 89 4.0-8.1 3.9/9893=52, 3.0/9063=21...(16) H ILE 91 + QD1 LEU 69 OK 23 95 25 96 4.7-8.1 7059/9895=61...(13) H TRP 88 - QD1 LEU 69 far 4 83 5 - 5.8-9.7 HE22 GLN 25 - QD1 LEU 69 far 0 89 0 - 6.7-13.6 Violated in 0 structures by 0.00 A. Peak 9884 from cnoeabs.peaks (8.00, 1.17, 23.77 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.95: H VAL 73 + QD1 LEU 69 OK 95 100 95 100 3.2-6.8 8577/9895=69...(22) H ALA 104 - QD1 LEU 69 far 0 100 0 - 8.1-11.8 Violated in 6 structures by 0.27 A. Peak 9886 from cnoeabs.peaks (6.82, 1.01, 26.03 ppm; 5.36 A): 1 out of 5 assignments used, quality = 0.86: HZ2 TRP 88 + QD2 LEU 69 OK 86 99 90 97 3.9-7.4 ~9888=63, 8940/2.1=47...(13) HD21 ASN 96 - QD2 LEU 69 poor 19 96 20 - 2.8-14.9 QD PHE 67 - QD2 LEU 69 poor 9 100 25 34 6.3-7.9 3.7/8412=13...(6) H LYS 76 - QD2 LEU 69 far 0 71 0 - 7.9-11.2 HD22 ASN 54 - QD2 LEU 69 far 0 78 0 - 10.0-16.9 Violated in 9 structures by 0.37 A. Peak 9887 from cnoeabs.peaks (7.48, 1.01, 26.03 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.99: H TYR 70 + QD2 LEU 69 OK 99 99 100 100 2.2-4.5 4.8=100 HD1 TRP 88 - QD2 LEU 69 far 10 100 10 - 6.3-9.7 HE22 GLN 25 - QD2 LEU 69 far 0 90 0 - 7.7-13.0 HE22 GLN 62 - QD2 LEU 69 far 0 97 0 - 7.8-13.6 H LEU 126 - QD2 LEU 69 far 0 76 0 - 9.2-13.3 HE ARG 49 - QD2 LEU 69 far 0 97 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (6.43, 1.17, 23.77 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 88 + QD1 LEU 69 OK 99 100 100 100 1.7-6.0 2.4/8458=83, 4.3/9880=50...(16) Violated in 5 structures by 0.18 A. Peak 9890 from cnoeabs.peaks (4.08, 1.16, 24.82 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.84: HA GLU 90 + HG2 LYS 76 OK 49 98 55 91 5.8-9.7 10075/8979=65...(8) HA LEU 26 + QD1 LEU 26 OK 41 41 100 100 2.1-4.1 4.0=100 HA LYS 34 + QD1 LEU 26 OK 31 44 75 95 3.6-10.4 ~10919=36, 3.0/10584=23...(25) HA LYS 24 + QD1 LEU 26 OK 21 29 95 75 4.4-8.4 11347/4.8=42...(11) HD3 PRO 33 - QD1 LEU 26 lone 3 44 50 13 4.1-12.1 ~244=5, 3.0/9916=5, 527/270=2 HA VAL 53 - QD1 LEU 26 far 0 47 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 9892 from cnoeabs.peaks (2.10, 1.17, 23.77 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.68: HB VAL 73 + QD1 LEU 69 OK 68 85 80 100 2.8-6.9 2.1/9936=59, 2.1/8595=47...(27) HG2 GLN 111 - QD1 LEU 69 poor 18 60 40 75 3.3-9.2 ~2047=17, ~2047=17...(14) HB2 LEU 26 - QD1 LEU 69 far 7 65 10 - 5.7-10.2 HB3 GLN 25 - QD1 LEU 69 far 0 100 0 - 6.1-12.6 HB VAL 53 - QD1 LEU 69 far 0 100 0 - 7.7-13.4 HB2 GLU 75 - QD1 LEU 69 far 0 81 0 - 8.9-12.3 HG2 GLU 122 - QD1 LEU 69 far 0 78 0 - 9.7-14.5 HG2 PRO 118 - QD1 LEU 69 far 0 95 0 - 9.8-13.7 Violated in 11 structures by 0.55 A. Peak 9893 from cnoeabs.peaks (1.67, 1.17, 23.77 ppm; 3.39 A): 2 out of 13 assignments used, quality = 0.69: HB2 LEU 95 + QD1 LEU 69 OK 61 100 70 87 2.0-7.7 3.1/9074=19, ~9072=12...(30) HB2 MET 68 + QD1 LEU 69 OK 20 99 25 81 3.1-6.7 1966/2036=33...(24) HG LEU 97 - QD1 LEU 69 poor 19 93 20 - 4.0-10.5 HB2 PRO 57 - QD1 LEU 69 far 4 83 5 - 4.9-10.0 HG LEU 26 - QD1 LEU 69 far 0 85 0 - 5.4-10.6 HB VAL 71 - QD1 LEU 69 far 0 100 0 - 5.4-8.1 HG2 ARG 124 - QD1 LEU 69 far 0 99 0 - 5.8-11.1 HD3 LYS 93 - QD1 LEU 69 far 0 85 0 - 6.2-12.9 HD2 LYS 93 - QD1 LEU 69 far 0 99 0 - 6.3-11.9 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 6.8-10.4 HG13 ILE 136 - QD1 LEU 69 far 0 90 0 - 7.3-10.9 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.7-13.0 HB2 ARG 145 - QD1 LEU 69 far 0 100 0 - 9.1-21.3 Violated in 12 structures by 0.69 A. Peak 9894 from cnoeabs.peaks (0.94, 1.17, 23.77 ppm; 2.70 A): 2 out of 9 assignments used, quality = 0.96: QG2 ILE 91 + QD1 LEU 69 OK 85 98 95 92 1.7-4.5 8971=33, 2968/9895=25...(25) HB2 LEU 108 + QD1 LEU 69 OK 71 99 85 84 1.8-5.6 3.2/8473=14, 3479=14...(31) HB2 LEU 64 - QD1 LEU 69 far 9 89 10 - 3.8-7.5 QD1 LEU 29 - QD1 LEU 69 far 7 68 10 - 3.0-8.9 QD2 LEU 29 - QD1 LEU 69 far 4 81 5 - 4.1-9.5 QG2 VAL 63 - QD1 LEU 69 far 0 98 0 - 4.5-9.9 QG1 VAL 63 - QD1 LEU 69 far 0 60 0 - 5.9-9.9 HG3 ARG 35 - QD1 LEU 69 far 0 71 0 - 8.2-13.6 QG2 THR 51 - QD1 LEU 69 far 0 73 0 - 8.3-11.1 Violated in 6 structures by 0.11 A. Peak 9895 from cnoeabs.peaks (0.32, 1.17, 23.77 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.79: QD1 ILE 91 + QD1 LEU 69 OK 79 100 80 99 4.0-6.8 2968/9894=45...(21) QD2 LEU 42 - QD1 LEU 69 far 14 97 15 - 4.5-8.1 HG2 LYS 123 - QD1 LEU 69 far 0 81 0 - 8.8-14.9 Violated in 19 structures by 1.00 A. Peak 9898 from cnoeabs.peaks (0.60, 6.70, 117.94 ppm; 5.58 A): 3 out of 5 assignments used, quality = 0.87: QG1 VAL 71 + QE TYR 70 OK 62 92 80 85 3.8-8.3 9907/6.3=37, 8527/2.2=32...(7) QD1 LEU 66 + QE TYR 70 OK 49 81 70 87 1.5-8.5 ~4692=59, 9906/6.3=31...(8) QD2 LEU 79 + QE TYR 70 OK 32 78 80 50 2.3-8.4 4693/2.2=21, ~9933=17...(4) QD1 LEU 132 - QE TYR 70 far 15 97 15 - 4.4-10.8 QD1 ILE 56 - QE TYR 70 poor 7 100 30 25 3.8-11.0 4693/2.2=13...(4) Violated in 0 structures by 0.00 A. Peak 9899 from cnoeabs.peaks (0.75, 1.67, 31.76 ppm; 4.04 A): 3 out of 17 assignments used, quality = 0.99: QD2 LEU 72 + HB VAL 71 OK 94 99 95 100 2.3-5.7 2141/2091=61, ~10171=48...(32) QD1 LEU 72 + HB VAL 71 OK 90 100 90 100 2.0-6.0 10171/2.1=78...(31) QG2 VAL 73 + HB VAL 71 OK 21 100 25 82 4.9-6.7 9925/2091=50, ~8513=17...(12) QD2 LEU 95 - HB VAL 71 poor 14 73 40 47 4.3-7.6 8466/6685=9, 8443/6672=7...(15) QD1 LEU 108 - HB2 PRO 57 far 3 69 5 - 4.7-9.5 QD1 ILE 136 - HB2 ARG 145 far 3 56 5 - 5.5-14.8 QD2 LEU 108 - HB2 PRO 57 far 2 47 5 - 5.1-9.1 QD1 LEU 108 - HB2 ARG 145 far 0 55 0 - 5.9-20.2 QD2 LEU 108 - HB2 ARG 145 far 0 36 0 - 6.5-21.8 QD2 LEU 95 - HB2 PRO 57 far 0 45 0 - 6.6-11.1 QD2 LEU 108 - HB VAL 71 far 0 76 0 - 7.0-11.3 QD1 LEU 79 - HB VAL 71 far 0 63 0 - 7.2-10.2 QD1 LEU 79 - HB2 ARG 145 far 0 29 0 - 8.3-19.7 QG2 VAL 73 - HB2 PRO 57 far 0 71 0 - 8.6-12.0 QD1 LEU 108 - HB VAL 71 far 0 99 0 - 8.8-11.2 QD2 LEU 72 - HB2 PRO 57 far 0 68 0 - 9.0-14.6 QG2 VAL 73 - HB2 ARG 145 far 0 57 0 - 9.9-22.0 Violated in 1 structures by 0.01 A. Peak 9900 from cnoeabs.peaks (1.78, 0.24, 22.24 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.40: HB2 ARG 124 + QG2 VAL 71 OK 23 78 60 48 2.5-6.9 3.0/2094=18, ~2079=7...(11) HD3 LYS 34 + QG2 VAL 71 OK 23 95 75 32 3.2-14.5 8099/8525=18...(6) HB3 ARG 35 - QG2 VAL 71 far 14 96 15 - 2.3-10.9 HD2 LYS 34 - QG2 VAL 71 poor 14 95 45 32 1.9-14.4 8099/8525=19...(5) HB3 LEU 72 - QG2 VAL 71 far 0 60 0 - 5.3-6.8 HG LEU 72 - QG2 VAL 71 far 0 100 0 - 5.5-7.3 HG LEU 95 - QG2 VAL 71 far 0 81 0 - 5.8-10.3 HG LEU 39 - QG2 VAL 71 far 0 99 0 - 6.2-10.3 HB3 LYS 24 - QG2 VAL 71 far 0 87 0 - 6.3-12.6 HG2 PRO 57 - QG2 VAL 71 far 0 100 0 - 9.9-13.8 Violated in 13 structures by 0.46 A. Peak 9901 from cnoeabs.peaks (1.78, 0.58, 20.44 ppm; 3.67 A): 2 out of 9 assignments used, quality = 0.95: HG LEU 72 + QG1 VAL 71 OK 84 100 85 99 4.2-5.4 2.1/10171=64...(24) HB3 LEU 72 + QG1 VAL 71 OK 67 71 95 100 4.0-5.2 3.4/2103=53...(38) HB2 ARG 124 - QG1 VAL 71 far 9 87 10 - 4.4-7.3 HD2 LYS 34 - QG1 VAL 71 far 5 98 5 - 3.3-15.8 HD3 LYS 34 - QG1 VAL 71 far 5 98 5 - 3.7-15.8 HB3 ARG 35 - QG1 VAL 71 far 5 90 5 - 4.5-13.0 HB3 LYS 24 - QG1 VAL 71 far 0 93 0 - 6.0-13.6 HG LEU 95 - QG1 VAL 71 far 0 71 0 - 6.5-9.7 HG LEU 39 - QG1 VAL 71 far 0 97 0 - 8.4-12.8 Violated in 20 structures by 0.43 A. Peak 9904 from cnoeabs.peaks (7.29, 0.24, 22.24 ppm; 5.49 A): 1 out of 4 assignments used, quality = 1.00: H PHE 67 + QG2 VAL 71 OK 100 100 100 100 4.5-6.1 6656/8524=83...(25) H ASP 30 - QG2 VAL 71 far 12 83 15 - 5.3-11.0 H ARG 35 - QG2 VAL 71 lone 6 76 40 19 4.5-11.0 6181/9900=5, 6188/8517=5...(5) QD TYR 115 - QG2 VAL 71 far 0 87 0 - 9.3-11.4 Violated in 6 structures by 0.08 A. Peak 9905 from cnoeabs.peaks (8.00, 0.24, 22.24 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 71 OK 99 99 100 100 5.1-5.7 3.0/2097=90...(22) Violated in 20 structures by 0.40 A. Peak 9906 from cnoeabs.peaks (8.00, 0.58, 20.44 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG1 VAL 71 OK 99 99 100 100 4.3-4.8 3.0/2103=98, 9905/2.1=93...(28) Violated in 0 structures by 0.00 A. Peak 9907 from cnoeabs.peaks (7.50, 0.58, 20.44 ppm; 5.44 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG1 VAL 71 OK 100 100 100 100 5.5-6.0 8483/2.1=97...(19) Violated in 20 structures by 0.32 A. Peak 9908 from cnoeabs.peaks (7.99, 1.81, 42.88 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.98: H VAL 73 + HB3 LEU 72 OK 98 98 100 100 2.3-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 9909 from cnoeabs.peaks (8.00, 1.17, 42.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.3-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 9910 from cnoeabs.peaks (1.90, 0.76, 26.47 ppm; 3.34 A): 2 out of 25 assignments used, quality = 0.98: QE MET 68 + QD1 LEU 72 OK 97 97 100 100 1.5-3.9 8424=46, 8425/10171=44...(37) HB3 LEU 69 + QD1 LEU 108 OK 24 85 30 93 4.0-7.4 3.0/9957=13, ~10963=13...(43) HB3 LYS 93 - QD1 LEU 72 poor 20 99 20 - 3.1-8.2 HB2 LYS 24 - QD1 LEU 72 far 15 100 15 - 3.5-15.0 HB2 MET 59 - QD1 LEU 108 poor 13 63 20 - 4.3-9.1 HB ILE 101 - QD1 LEU 108 far 9 88 10 - 4.6-7.8 HG13 ILE 83 - QD1 LEU 108 far 4 73 5 - 4.2-7.6 HB3 ARG 89 - QD1 LEU 108 far 0 88 0 - 5.4-8.1 HB3 GLN 111 - QD1 LEU 108 far 0 89 0 - 5.8-7.1 HB3 LYS 93 - QD1 LEU 108 far 0 87 0 - 5.8-8.5 HB3 LEU 69 - QD1 LEU 72 far 0 99 0 - 5.9-8.0 HB2 LYS 24 - QD1 LEU 108 far 0 88 0 - 5.9-16.3 HB2 LYS 86 - QD1 LEU 108 far 0 70 0 - 6.1-8.4 HB2 GLN 62 - QD1 LEU 108 far 0 47 0 - 6.9-12.2 HG3 PRO 12 - QD1 LEU 108 far 0 54 0 - 7.1-16.8 QE MET 68 - QD1 LEU 108 far 0 84 0 - 7.3-10.3 HG2 PRO 12 - QD1 LEU 108 far 0 47 0 - 7.8-15.5 HB3 ARG 89 - QD1 LEU 72 far 0 100 0 - 7.9-10.8 HB ILE 136 - QD1 LEU 108 far 0 77 0 - 8.8-13.2 HB2 ARG 144 - QD1 LEU 108 far 0 57 0 - 8.9-20.2 HB2 MET 59 - QD1 LEU 72 far 0 78 0 - 8.9-13.7 HB2 GLN 62 - QD1 LEU 72 far 0 60 0 - 9.1-14.5 HG2 PRO 12 - QD1 LEU 72 far 0 60 0 - 9.2-23.3 HG3 PRO 12 - QD1 LEU 72 far 0 68 0 - 9.4-24.7 HB3 GLN 111 - QD1 LEU 72 far 0 100 0 - 9.9-14.1 Violated in 5 structures by 0.11 A. Peak 9911 from cnoeabs.peaks (2.41, 0.76, 26.47 ppm; 3.86 A): 5 out of 14 assignments used, quality = 0.98: HG2 MET 68 + QD1 LEU 72 OK 89 89 100 100 4.0-5.0 1.8/9912=74, 3.3/9910=50...(44) HB ILE 91 + QD1 LEU 108 OK 50 54 95 97 2.3-5.5 3.0/10173=25...(37) HG2 MET 59 + QD1 LEU 108 OK 33 45 90 82 2.2-7.4 ~10170=23, 3.4/10569=21...(20) HG3 MET 59 + QD1 LEU 108 OK 27 54 60 83 2.8-8.7 ~10170=23, 3.4/10569=21...(19) HB ILE 91 + QD1 LEU 72 OK 20 68 30 100 4.0-6.2 3.2/8541=59, 2.1/3511=34...(50) HG2 GLN 25 - QD1 LEU 108 far 0 54 0 - 7.4-13.3 HG2 MET 68 - QD1 LEU 108 far 0 73 0 - 7.5-10.4 HG2 MET 11 - QD1 LEU 108 far 0 52 0 - 7.6-18.1 HG3 GLN 25 - QD1 LEU 108 far 0 81 0 - 8.3-14.6 HG3 GLN 25 - QD1 LEU 72 far 0 96 0 - 8.5-13.7 HG2 MET 59 - QD1 LEU 72 far 0 57 0 - 8.7-12.9 HG2 GLN 25 - QD1 LEU 72 far 0 68 0 - 9.1-13.2 HG3 MET 59 - QD1 LEU 72 far 0 68 0 - 9.2-14.3 QE MET 46 - QD1 LEU 108 far 0 88 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 9912 from cnoeabs.peaks (2.54, 0.76, 26.47 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 68 + QD1 LEU 72 OK 100 100 100 100 2.5-4.8 1996/9910=52, 8427=43...(43) HG3 MET 68 - QD1 LEU 108 far 0 89 0 - 6.9-11.0 Violated in 8 structures by 0.22 A. Peak 9913 from cnoeabs.peaks (7.53, 0.76, 26.47 ppm; 3.57 A): 4 out of 7 assignments used, quality = 0.82: H LEU 95 + QD1 LEU 72 OK 50 99 55 91 2.4-6.1 7110/8545=37...(23) H TRP 88 + QD1 LEU 108 OK 35 88 45 88 4.0-6.3 3.0/10168=24...(21) H ILE 91 + QD1 LEU 108 OK 28 89 35 89 3.7-6.5 7060/10553=28...(24) H ILE 91 + QD1 LEU 72 OK 24 100 25 96 3.3-6.4 7059/8541=48...(29) H LEU 95 - QD1 LEU 108 far 9 87 10 - 3.6-7.7 H LYS 86 - QD1 LEU 108 far 0 61 0 - 6.8-9.2 H TRP 88 - QD1 LEU 72 far 0 100 0 - 7.4-10.1 Violated in 15 structures by 0.41 A. Peak 9914 from cnoeabs.peaks (7.22, 0.75, 26.39 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.82: HE3 TRP 88 + QD1 LEU 108 OK 82 83 100 99 2.3-4.0 2.5/9916=55...(28) HE3 TRP 88 - QD1 LEU 72 far 0 68 0 - 5.6-7.7 HZ PHE 106 - QD1 LEU 108 far 0 76 0 - 7.2-9.2 HE3 TRP 17 - QD1 LEU 108 far 0 100 0 - 8.7-21.0 QD TYR 27 - QD1 LEU 108 far 0 85 0 - 9.6-15.6 Violated in 4 structures by 0.02 A. Peak 9915 from cnoeabs.peaks (7.32, 0.75, 26.39 ppm; 5.31 A): 1 out of 7 assignments used, quality = 0.81: H ARG 109 + QD1 LEU 108 OK 81 81 100 100 1.7-4.4 10225/2.1=70...(23) H ASP 30 - QD1 LEU 72 far 4 77 5 - 6.4-11.9 QD TYR 115 - QD1 LEU 108 far 0 89 0 - 7.8-10.0 H ARG 35 - QD1 LEU 72 far 0 81 0 - 8.6-13.7 H GLU 81 - QD1 LEU 108 far 0 99 0 - 9.0-11.8 H GLU 81 - QD1 LEU 72 far 0 86 0 - 9.6-11.3 H ARG 109 - QD1 LEU 72 far 0 66 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 9916 from cnoeabs.peaks (6.54, 0.75, 26.39 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.98: HZ3 TRP 88 + QD1 LEU 108 OK 98 98 100 100 3.5-5.3 2.5/9914=78, ~10226=45...(25) HZ3 TRP 88 - QD1 LEU 72 far 0 85 0 - 5.9-7.6 HE22 GLN 22 - QD1 LEU 72 far 0 77 0 - 7.2-21.1 Violated in 18 structures by 0.50 A. Peak 9917 from cnoeabs.peaks (8.22, 3.19, 65.90 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H THR 74 + HA VAL 73 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 125 - HA VAL 73 far 0 99 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 9918 from cnoeabs.peaks (8.33, 3.19, 65.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H GLY 78 + HA VAL 73 OK 95 95 100 100 3.9-5.6 8703/3.2=91, 8692/4.8=88...(17) Violated in 0 structures by 0.00 A. Peak 9919 from cnoeabs.peaks (6.54, 0.11, 19.31 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.95: HZ3 TRP 88 + QG1 VAL 73 OK 95 95 100 100 2.0-4.5 8555/2.1=86, ~8556=64...(21) QE TYR 117 - QG1 VAL 73 far 0 78 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 9920 from cnoeabs.peaks (7.35, 0.11, 19.31 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: H GLY 77 + QG1 VAL 73 OK 99 99 100 100 4.0-5.4 6834/8561=83, 8675=77...(18) H GLU 81 + QG1 VAL 73 OK 75 76 100 99 3.2-4.3 3.4/9921=68...(20) H ARG 109 - QG1 VAL 73 poor 20 98 20 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 9921 from cnoeabs.peaks (7.64, 0.11, 19.31 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.99: H VAL 82 + QG1 VAL 73 OK 99 99 100 100 2.2-3.5 6896/8585=92, 8793=74...(34) H GLU 122 - QG1 VAL 73 far 0 100 0 - 8.2-11.4 H LYS 93 - QG1 VAL 73 far 0 90 0 - 8.5-10.6 H LEU 97 - QG1 VAL 73 far 0 93 0 - 8.6-13.2 H LEU 66 - QG1 VAL 73 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 9922 from cnoeabs.peaks (7.63, 0.76, 23.82 ppm; 4.63 A): 1 out of 6 assignments used, quality = 1.00: H VAL 82 + QG2 VAL 73 OK 100 100 100 100 4.0-5.2 6896/8594=88...(29) HD22 ASN 96 - QG2 VAL 73 far 6 60 10 - 4.7-13.8 H LEU 97 - QG2 VAL 73 far 0 81 0 - 6.2-10.8 H LYS 93 - QG2 VAL 73 far 0 98 0 - 7.0-8.5 H LEU 66 - QG2 VAL 73 far 0 99 0 - 8.0-9.6 H GLU 122 - QG2 VAL 73 far 0 99 0 - 9.3-12.0 Violated in 6 structures by 0.09 A. Peak 9924 from cnoeabs.peaks (7.51, 0.76, 23.82 ppm; 4.69 A): 4 out of 5 assignments used, quality = 0.99: H TYR 70 + QG2 VAL 73 OK 85 85 100 100 3.6-5.3 2.9/8574=68, 3.6/8573=62...(21) H ILE 91 + QG2 VAL 73 OK 76 81 95 99 4.1-6.3 4.5/8593=68...(16) H TRP 88 + QG2 VAL 73 OK 46 63 80 91 4.1-6.6 9973/11036=35...(18) HD1 TRP 88 + QG2 VAL 73 OK 29 68 50 85 4.5-7.2 6.6/8555=32, 6.6/8556=32...(9) H LEU 95 - QG2 VAL 73 poor 12 60 20 - 5.4-8.7 Violated in 0 structures by 0.00 A. Peak 9925 from cnoeabs.peaks (8.58, 0.76, 23.82 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 3.7-5.3 3.0/2179=76...(27) H LYS 85 - QG2 VAL 73 far 0 93 0 - 6.4-8.1 Violated in 15 structures by 0.46 A. Peak 9927 from cnoeabs.peaks (1.51, 2.29, 36.56 ppm; 4.21 A): 3 out of 19 assignments used, quality = 0.98: HG3 LYS 76 + HG3 GLU 75 OK 89 95 95 100 3.9-5.9 8635/1.8=50...(24) HD2 LYS 76 + HG3 GLU 75 OK 66 89 75 99 3.0-6.6 2295/6810=37, ~8635=27...(23) QB ALA 135 + HG2 GLU 131 OK 53 65 90 91 3.9-6.0 10320/1.8=59...(9) HG3 LYS 76 - HG2 GLU 90 poor 15 33 45 - 4.5-7.5 HB2 LYS 123 - HG2 GLU 120 far 12 80 15 - 5.6-9.1 HD2 LYS 76 - HG2 GLU 90 poor 9 30 30 - 3.6-8.6 HG2 LYS 93 - HG2 GLU 90 far 3 33 10 - 3.8-10.1 HG3 LYS 85 - HG2 GLU 90 far 2 38 5 - 5.7-11.0 HB2 GLU 122 - HG2 GLU 120 far 0 79 0 - 6.4-9.7 HG2 LYS 93 - HG3 GLU 75 far 0 95 0 - 7.3-13.4 HG2 LYS 34 - HG2 GLU 120 far 0 69 0 - 8.4-25.1 HD2 LYS 76 - HG2 GLU 120 far 0 65 0 - 8.5-16.7 QB ALA 135 - HG2 GLU 120 far 0 76 0 - 8.6-12.3 HB2 LEU 29 - HG3 GLU 75 far 0 97 0 - 9.0-16.1 HG3 LYS 76 - HG2 GLU 120 far 0 71 0 - 9.4-14.8 HG3 LYS 85 - HG2 GLU 131 far 0 67 0 - 9.5-12.6 HG3 LYS 85 - HG3 GLU 75 far 0 99 0 - 9.7-13.0 HD3 LYS 114 - HG3 GLU 142 far 0 52 0 - 9.7-22.7 HB3 LEU 29 - HG3 GLU 75 far 0 65 0 - 9.7-16.1 Violated in 2 structures by 0.01 A. Peak 9928 from cnoeabs.peaks (2.27, 4.35, 44.31 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.78: HG3 GLU 81 + HA3 GLY 77 OK 78 78 100 100 3.2-4.5 1.8/8768=99, ~8769=75...(16) HG3 GLU 75 - HA3 GLY 77 far 0 73 0 - 6.9-9.3 HG3 GLU 90 - HA3 GLY 77 far 0 99 0 - 7.9-12.5 HG2 GLU 90 - HA3 GLY 77 far 0 99 0 - 8.8-12.4 HG2 GLU 131 - HA3 GLY 77 far 0 98 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 9930 from cnoeabs.peaks (8.62, 0.78, 22.56 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.84: H LEU 69 + QD2 LEU 95 OK 84 86 100 98 1.5-4.5 8466=55, ~9066=29...(27) H LEU 69 - QG2 THR 74 far 0 76 0 - 6.6-10.4 H LEU 69 - QD1 LEU 79 far 0 92 0 - 6.8-10.2 H LEU 69 - QD2 LEU 126 far 0 46 0 - 7.9-11.5 Violated in 6 structures by 0.14 A. Peak 9931 from cnoeabs.peaks (9.19, 0.78, 22.56 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.95: H ASP 65 + QD2 LEU 95 OK 91 96 95 99 1.9-5.4 9853=82, 6630/8730=44...(17) H TYR 112 + QD1 LEU 79 OK 44 100 45 98 4.0-7.6 9298=81, 4.5/8719=39...(15) H TYR 112 - QD2 LEU 95 far 0 96 0 - 6.0-10.7 H TYR 112 - QG2 THR 74 far 0 87 0 - 8.9-13.8 H ASP 65 - QD1 LEU 79 far 0 100 0 - 9.3-13.3 Violated in 12 structures by 0.23 A. Peak 9932 from cnoeabs.peaks (9.55, 0.78, 22.56 ppm; 5.69 A): 1 out of 3 assignments used, quality = 0.98: HE1 TRP 88 + QD1 LEU 79 OK 98 98 100 100 4.2-6.3 2.8/9977=99, 5.0/8721=78...(25) HE1 TRP 88 - QD2 LEU 95 far 5 93 5 - 6.8-12.5 HE1 TRP 88 - QG2 THR 74 far 0 84 0 - 9.2-12.1 Violated in 2 structures by 0.04 A. Peak 9933 from cnoeabs.peaks (7.07, 0.78, 22.56 ppm; 4.16 A): 3 out of 13 assignments used, quality = 0.94: H MET 68 + QD2 LEU 95 OK 86 96 90 99 3.0-5.7 6677/9930=58, 8443=50...(22) QD TYR 70 + QD1 LEU 79 OK 36 99 50 74 4.0-6.9 3.1/8480=24, ~8725=11...(17) QD TYR 70 + QG2 THR 74 OK 35 85 85 49 2.0-7.8 3.1/8480=18...(10) QD TYR 70 - QD2 LEU 95 far 9 94 10 - 4.6-8.3 QD TYR 70 - QD2 LEU 126 lone 7 53 80 16 2.3-6.7 3.1/8480=9, 8523/10999=3...(4) QE PHE 67 - QD2 LEU 126 far 4 45 10 - 5.5-9.9 QE PHE 67 - QD2 LEU 95 far 4 84 5 - 5.2-8.7 QE PHE 67 - QG2 THR 74 far 0 74 0 - 5.8-9.1 HD1 TRP 17 - QD2 LEU 95 far 0 78 0 - 6.9-19.2 H MET 68 - QG2 THR 74 far 0 87 0 - 7.4-10.5 H MET 68 - QD2 LEU 126 far 0 55 0 - 8.3-11.4 H MET 68 - QD1 LEU 79 far 0 100 0 - 8.7-11.8 QE PHE 67 - QD1 LEU 79 far 0 90 0 - 9.4-12.3 Violated in 2 structures by 0.06 A. Peak 9934 from cnoeabs.peaks (7.34, 0.78, 22.56 ppm; 4.58 A): 3 out of 15 assignments used, quality = 1.00: H GLU 81 + QD1 LEU 79 OK 97 98 100 99 3.7-5.0 6874=38, 3.6/2408=35...(23) H GLY 77 + QG2 THR 74 OK 64 65 100 100 4.0-5.6 8672=71, 6836/8700=64...(15) H ARG 109 + QD1 LEU 79 OK 49 100 50 98 4.9-7.8 9269/9977=54...(14) H GLU 81 - QG2 THR 74 poor 13 84 25 62 5.0-7.0 8776/8616=22...(13) H GLY 77 - QD2 LEU 126 poor 10 38 25 - 3.9-7.7 H GLU 81 - QD2 LEU 126 far 5 52 10 - 5.7-9.7 H ARG 109 - QD2 LEU 95 far 0 96 0 - 6.6-11.1 H GLY 77 - QD1 LEU 79 far 0 81 0 - 6.9-8.0 H ARG 35 - QD2 LEU 95 far 0 57 0 - 7.6-12.2 H GLY 77 - QD2 LEU 95 far 0 74 0 - 8.4-13.3 H ARG 35 - QD2 LEU 126 far 0 28 0 - 8.5-18.9 H ARG 35 - QG2 THR 74 far 0 49 0 - 9.0-15.2 QD PHE 43 - QD2 LEU 95 far 0 91 0 - 9.2-13.0 H GLU 81 - QD2 LEU 95 far 0 93 0 - 9.4-14.6 H ARG 109 - QG2 THR 74 far 0 87 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 9935 from cnoeabs.peaks (6.53, 0.78, 22.56 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.94: HZ3 TRP 88 + QD1 LEU 79 OK 94 100 95 98 2.1-6.7 2.4/8721=86, 4.3/9977=57...(13) HZ3 TRP 88 - QD2 LEU 95 poor 14 96 55 27 3.1-8.9 8458/2143=8, 8995/8615=6...(10) HE22 GLN 22 - QD2 LEU 95 far 4 72 5 - 5.8-17.3 HZ3 TRP 88 - QG2 THR 74 far 0 88 0 - 5.9-8.8 HZ3 TRP 88 - QD2 LEU 126 far 0 55 0 - 7.4-11.5 Violated in 9 structures by 0.30 A. Peak 9936 from cnoeabs.peaks (7.64, 0.78, 22.56 ppm; 4.10 A): 4 out of 16 assignments used, quality = 1.00: H VAL 82 + QD1 LEU 79 OK 98 99 100 99 4.0-4.9 6895/9941=59...(24) H LEU 97 + QD2 LEU 95 OK 80 90 90 99 1.6-6.4 11419=71, 7149/9938=46...(20) H LEU 66 + QD2 LEU 95 OK 65 97 70 97 3.9-6.4 11441=50, 4.4/9853=44...(12) H LYS 93 + QD2 LEU 95 OK 48 80 70 85 4.0-7.0 10091/9938=24...(16) H GLU 122 - QD2 LEU 126 poor 12 55 50 44 4.1-7.2 3.1/9450=16, 3.6/8618=16...(5) H VAL 82 - QG2 THR 74 far 0 85 0 - 5.7-7.1 H GLU 122 - QG2 THR 74 far 0 87 0 - 5.7-9.0 H VAL 82 - QD2 LEU 126 far 0 53 0 - 6.3-10.1 H GLU 122 - QD1 LEU 79 far 0 100 0 - 7.5-10.0 H VAL 82 - QD2 LEU 95 far 0 94 0 - 7.9-13.2 H LEU 66 - QG2 THR 74 far 0 88 0 - 8.9-13.1 HD21 ASN 130 - QD2 LEU 126 far 0 55 0 - 8.9-14.1 HD21 ASN 130 - QD1 LEU 79 far 0 100 0 - 9.3-13.2 H LEU 97 - QD1 LEU 79 far 0 96 0 - 9.3-14.7 H LEU 66 - QD1 LEU 79 far 0 100 0 - 9.4-12.0 H LYS 93 - QD1 LEU 79 far 0 87 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 9937 from cnoeabs.peaks (7.92, 0.78, 22.56 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.78: H ILE 83 + QD1 LEU 79 OK 78 78 100 99 3.0-4.3 4.4/9941=67, 4.4/2401=36...(15) HD22 ASN 139 - QD1 LEU 79 far 3 68 5 - 5.8-9.4 H ILE 83 - QG2 THR 74 far 0 63 0 - 7.0-9.1 H ILE 83 - QD2 LEU 95 far 0 72 0 - 7.6-13.5 H ASN 139 - QD1 LEU 79 far 0 100 0 - 7.8-10.0 H ILE 83 - QD2 LEU 126 far 0 37 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 9938 from cnoeabs.peaks (8.09, 0.78, 22.56 ppm; 4.56 A): 1 out of 10 assignments used, quality = 0.89: H ASN 96 + QD2 LEU 95 OK 89 89 100 100 1.5-4.7 7129/2.1=79, 7127/2.1=76...(22) H LEU 87 - QD1 LEU 79 far 0 71 0 - 6.5-8.8 H TYR 115 - QD1 LEU 79 far 0 63 0 - 6.5-8.8 H ASN 96 - QD1 LEU 79 far 0 95 0 - 7.4-14.4 H TYR 115 - QD2 LEU 95 far 0 57 0 - 8.1-12.9 H LEU 87 - QD2 LEU 95 far 0 65 0 - 8.8-13.0 H ASP 16 - QD2 LEU 95 far 0 96 0 - 8.8-17.7 H ASN 96 - QG2 THR 74 far 0 79 0 - 9.6-14.4 H TYR 115 - QG2 THR 74 far 0 49 0 - 9.7-14.7 H LEU 87 - QG2 THR 74 far 0 56 0 - 9.8-11.8 Violated in 1 structures by 0.01 A. Peak 9939 from cnoeabs.peaks (6.55, 0.62, 26.93 ppm; 6.37 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 117 + QD2 LEU 79 OK 97 97 100 100 4.1-6.3 2.2/8716=100...(9) HZ3 TRP 88 + QD2 LEU 79 OK 71 71 100 100 4.1-6.2 ~8721=94, ~9975=92...(14) Violated in 0 structures by 0.00 A. Peak 9940 from cnoeabs.peaks (5.35, 0.62, 26.93 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9941 from cnoeabs.peaks (-1.13, 0.78, 22.56 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 82 + QD1 LEU 79 OK 99 100 100 99 3.4-5.2 8828/9977=45...(27) QG1 VAL 82 - QD2 LEU 95 far 14 96 15 - 4.7-9.1 QG1 VAL 82 - QG2 THR 74 far 0 87 0 - 6.2-8.2 QG1 VAL 82 - QD2 LEU 126 far 0 55 0 - 7.5-10.3 Violated in 13 structures by 0.35 A. Peak 9942 from cnoeabs.peaks (-1.13, 1.16, 24.82 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + HG2 LYS 76 OK 100 100 100 100 3.8-5.5 2.1/11055=94...(43) QG1 VAL 82 - QD1 LEU 26 far 0 57 0 - 7.8-12.1 Violated in 5 structures by 0.05 A. Peak 9943 from cnoeabs.peaks (0.42, 1.16, 24.82 ppm; 4.31 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 82 + HG2 LYS 76 OK 100 100 100 100 1.9-4.1 10092/1.8=67...(41) HG3 LYS 123 - QD1 LEU 26 far 0 28 0 - 6.9-12.7 QG2 VAL 82 - QD1 LEU 26 far 0 57 0 - 7.8-12.0 HG2 LYS 114 - QD1 LEU 26 far 0 32 0 - 8.7-14.4 QD2 LEU 132 - QD1 LEU 26 far 0 37 0 - 8.8-12.2 QD2 LEU 132 - HG2 LYS 76 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9944 from cnoeabs.peaks (0.72, 1.16, 24.82 ppm; 3.86 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 87 + HG2 LYS 76 OK 92 92 100 100 3.0-4.8 8882/11055=43...(46) QD2 LEU 87 + HG2 LYS 76 OK 79 93 85 100 3.2-6.7 8660/1.8=32, 8897/3.0=32...(45) QD2 LEU 108 - QD1 LEU 26 far 3 55 5 - 4.7-11.5 QD2 LEU 108 - HG2 LYS 76 far 0 99 0 - 6.8-9.5 QD1 LEU 108 - QD1 LEU 26 far 0 37 0 - 6.9-10.6 QD1 LEU 108 - HG2 LYS 76 far 0 76 0 - 7.2-10.2 QD2 LEU 87 - QD1 LEU 26 far 0 49 0 - 8.9-15.2 Violated in 5 structures by 0.06 A. Peak 9945 from cnoeabs.peaks (0.59, 3.13, 67.65 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 1.8-3.8 8755/2426=76...(39) QD2 LEU 79 + HA VAL 80 OK 61 63 100 98 4.2-5.3 2.1/2408=39, 2.1/8744=29...(37) Violated in 0 structures by 0.00 A. Peak 9946 from cnoeabs.peaks (0.67, 0.89, 24.85 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 3.2-4.6 10004/8755=68...(28) HB3 LEU 116 - QG2 VAL 80 far 0 99 0 - 7.7-10.8 QD2 LEU 66 - QG2 VAL 80 far 0 100 0 - 9.9-12.6 Violated in 17 structures by 0.42 A. Peak 9947 from cnoeabs.peaks (1.92, 0.89, 24.85 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 132 + QG2 VAL 80 OK 100 100 100 100 1.8-3.9 1.8/8754=85, 3.2/8755=72...(38) HB2 PRO 118 - QG2 VAL 80 poor 20 100 20 - 3.4-9.2 HB ILE 136 - QG2 VAL 80 far 0 97 0 - 5.8-7.2 HG13 ILE 83 - QG2 VAL 80 far 0 99 0 - 5.8-7.0 HB3 GLU 122 - QG2 VAL 80 far 0 85 0 - 8.7-12.6 HB3 LEU 69 - QG2 VAL 80 far 0 89 0 - 9.4-12.5 Violated in 1 structures by 0.00 A. Peak 9948 from cnoeabs.peaks (1.63, 0.89, 24.85 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 136 - QG2 VAL 80 far 6 63 10 - 5.0-7.2 HG2 ARG 140 - QG2 VAL 80 far 0 60 0 - 9.0-10.6 HB2 LEU 87 - QG2 VAL 80 far 0 97 0 - 9.3-11.9 HG3 ARG 49 - QG2 VAL 80 far 0 97 0 - 9.5-12.5 Violated in 20 structures by 1.88 A. Peak 9949 from cnoeabs.peaks (1.36, 0.89, 24.85 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.83: HG LEU 132 + QG2 VAL 80 OK 83 83 100 100 3.8-4.4 2.1/8755=92, 2.1/9596=82...(29) HB VAL 82 - QG2 VAL 80 far 0 93 0 - 6.4-6.8 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 6.8-9.6 HD3 LYS 76 - QG2 VAL 80 far 0 97 0 - 8.0-11.9 HB3 ARG 49 - QG2 VAL 80 far 0 95 0 - 9.7-12.2 Violated in 15 structures by 0.14 A. Peak 9950 from cnoeabs.peaks (2.45, 0.80, 21.79 ppm; 5.97 A): 3 out of 12 assignments used, quality = 1.00: HB3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 4.0-4.9 1.8/8759=100, 9557=99...(31) HG3 GLU 131 + QG1 VAL 80 OK 98 98 100 100 2.5-4.7 2.9/8759=99, 2.9/9557=93...(29) HG3 GLN 133 + QG1 VAL 80 OK 30 57 65 80 6.6-8.4 4.5/9621=74, 9635/9630=7...(6) HG2 GLN 133 - QG1 VAL 80 poor 18 60 30 - 7.2-9.1 HG3 GLU 131 - QG2 THR 74 far 8 56 15 - 7.1-12.5 HB3 GLU 131 - QD2 LEU 126 far 5 92 5 - 6.2-10.7 HG3 GLU 131 - QD2 LEU 126 far 4 89 5 - 4.8-11.4 HB3 GLU 131 - QG2 THR 74 far 3 59 5 - 7.0-11.8 HG2 MET 68 - QG2 THR 74 far 0 43 0 - 8.3-11.7 HB3 PRO 33 - QG2 THR 74 far 0 48 0 - 9.0-19.2 HB2 ASP 65 - QG2 THR 74 far 0 40 0 - 9.7-13.8 HG2 MET 68 - QD2 LEU 126 far 0 72 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 9951 from cnoeabs.peaks (3.98, 0.89, 24.85 ppm; 3.84 A): 1 out of 8 assignments used, quality = 0.99: HB3 SER 127 + QG2 VAL 80 OK 99 99 100 100 2.6-4.5 9521=90, 1.8/8747=82...(15) HA MET 113 - QG2 VAL 80 far 0 85 0 - 5.7-7.8 HA GLU 122 - QG2 VAL 80 far 0 85 0 - 7.7-13.1 HB3 SER 138 - QG2 VAL 80 far 0 87 0 - 7.9-9.6 HB2 SER 138 - QG2 VAL 80 far 0 87 0 - 8.0-10.8 HA LYS 114 - QG2 VAL 80 far 0 85 0 - 8.9-11.2 HA GLU 75 - QG2 VAL 80 far 0 100 0 - 9.1-11.6 HA LEU 69 - QG2 VAL 80 far 0 87 0 - 9.8-12.1 Violated in 8 structures by 0.09 A. Peak 9952 from cnoeabs.peaks (4.61, 0.89, 24.85 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.1-5.0 9591/9596=61...(14) HA ARG 124 - QG2 VAL 80 far 0 97 0 - 9.0-12.2 Violated in 16 structures by 0.28 A. Peak 9953 from cnoeabs.peaks (4.01, 0.80, 21.79 ppm; 3.74 A): 2 out of 17 assignments used, quality = 0.99: HA GLU 81 + QG1 VAL 80 OK 98 98 100 100 3.6-4.2 9970=74, 2.9/2424=59...(19) HB3 SER 127 + QG1 VAL 80 OK 39 71 55 99 4.1-6.5 1.8/10265=50, ~8747=48...(15) HB3 SER 127 - QG2 THR 74 poor 9 35 25 - 1.9-8.4 HA GLU 122 - QD2 LEU 126 far 8 82 10 - 4.9-7.8 HB3 SER 127 - QD2 LEU 126 far 6 60 10 - 3.3-7.0 HA LYS 123 - QD2 LEU 126 far 0 91 0 - 5.4-7.5 HA LEU 69 - QG2 THR 74 far 0 50 0 - 5.9-9.6 HB3 SER 138 - QG1 VAL 80 far 0 92 0 - 6.0-8.3 HB2 SER 138 - QG1 VAL 80 far 0 92 0 - 6.3-9.6 HA MET 113 - QG2 THR 74 far 0 51 0 - 6.8-12.0 HA LYS 123 - QG2 THR 74 far 0 58 0 - 7.1-10.8 HA MET 113 - QG1 VAL 80 far 0 93 0 - 7.2-9.3 HA GLU 81 - QG2 THR 74 far 0 56 0 - 7.3-9.0 HA GLU 81 - QD2 LEU 126 far 0 89 0 - 7.5-11.8 HA MET 113 - QD2 LEU 126 far 0 82 0 - 7.6-11.8 HA GLU 122 - QG2 THR 74 far 0 51 0 - 7.6-10.2 HA LEU 69 - QD2 LEU 126 far 0 81 0 - 7.9-11.2 Violated in 12 structures by 0.09 A. Peak 9954 from cnoeabs.peaks (4.63, 0.80, 21.79 ppm; 4.07 A): 2 out of 7 assignments used, quality = 0.92: HA ARG 124 + QD2 LEU 126 OK 88 88 100 100 3.1-4.9 10342/2.1=64, 10673=52...(29) HA ARG 124 + QG2 THR 74 OK 39 55 75 94 3.5-8.0 10673=37, 3.0/9481=26...(12) HA PRO 129 - QD2 LEU 126 far 4 72 5 - 4.6-9.8 HA PRO 129 - QG2 THR 74 far 2 43 5 - 5.5-10.8 HA PRO 129 - QG1 VAL 80 far 0 83 0 - 6.1-7.4 HA ASN 139 - QG1 VAL 80 far 0 81 0 - 8.2-11.5 HG1 THR 110 - QG1 VAL 80 far 0 93 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 9955 from cnoeabs.peaks (7.14, 0.89, 24.85 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.94: QD TYR 117 + QG2 VAL 80 OK 94 99 95 100 4.4-7.3 2.2/8764=99...(10) QE PHE 45 - QG2 VAL 80 far 0 90 0 - 8.4-11.2 Violated in 7 structures by 0.24 A. Peak 9956 from cnoeabs.peaks (7.86, 0.89, 24.85 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.98: H ALA 135 + QG2 VAL 80 OK 98 98 100 100 3.5-4.5 10411/8755=72...(26) H TYR 119 - QG2 VAL 80 far 5 99 5 - 6.1-10.0 Violated in 0 structures by 0.00 A. Peak 9957 from cnoeabs.peaks (8.05, 0.89, 24.85 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QG2 VAL 80 OK 99 99 100 100 4.1-4.4 3.6/8748=87, 9621/2.1=84...(16) Violated in 0 structures by 0.00 A. Peak 9958 from cnoeabs.peaks (8.19, 0.89, 24.85 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: H GLU 131 + QG2 VAL 80 OK 99 99 100 100 3.7-4.5 7659/9548=75, 9552=66...(22) H ILE 136 + QG2 VAL 80 OK 66 68 100 97 4.6-5.8 3.1/9956=57, 3.7/8753=43...(13) H ARG 124 - QG2 VAL 80 far 0 78 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 9959 from cnoeabs.peaks (6.77, 0.80, 21.79 ppm; 4.95 A): 3 out of 6 assignments used, quality = 0.68: H LYS 76 + QG2 THR 74 OK 38 38 100 99 4.7-5.7 6799/4.3=59...(17) QE TYR 112 + QG2 THR 74 OK 29 50 80 74 2.9-8.1 8492/8761=35...(11) QE TYR 112 + QD2 LEU 126 OK 27 81 65 52 4.2-9.1 8492/8761=23, ~4713=10...(7) H LYS 76 - QD2 LEU 126 far 10 65 15 - 5.0-7.9 QE TYR 112 - QG1 VAL 80 far 9 92 10 - 5.9-10.3 H LYS 76 - QG1 VAL 80 far 0 76 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (7.88, 0.80, 21.79 ppm; 4.32 A): 2 out of 12 assignments used, quality = 0.93: H ILE 83 + QG1 VAL 80 OK 79 81 100 98 4.4-5.3 3.2/9964=59...(14) H ALA 135 + QG1 VAL 80 OK 68 68 100 100 2.1-3.9 2.9/9627=80, 9956/2.1=49...(24) HD22 ASN 139 - QG1 VAL 80 far 13 89 15 - 5.0-8.5 H TYR 119 - QG2 THR 74 far 2 38 5 - 5.7-10.7 H TYR 119 - QD2 LEU 126 far 0 65 0 - 6.7-9.6 H ILE 83 - QG2 THR 74 far 0 41 0 - 7.0-9.1 H ILE 83 - QD2 LEU 126 far 0 69 0 - 8.2-11.9 H TYR 119 - QG1 VAL 80 far 0 76 0 - 8.5-12.4 H ALA 135 - QD2 LEU 126 far 0 58 0 - 8.8-14.1 H PHE 38 - QG2 THR 74 far 0 58 0 - 9.0-14.9 H ALA 135 - QG2 THR 74 far 0 34 0 - 9.2-12.9 H PHE 38 - QD2 LEU 126 far 0 91 0 - 9.8-17.0 Violated in 0 structures by 0.00 A. Peak 9961 from cnoeabs.peaks (7.71, 0.80, 21.79 ppm; 5.63 A): 3 out of 9 assignments used, quality = 1.00: HD21 ASN 128 + QG1 VAL 80 OK 96 98 100 98 3.9-5.8 7604/10366=52, ~9524=38...(10) H LEU 132 + QG1 VAL 80 OK 89 89 100 100 3.7-4.8 9548/2.1=83, ~8748=81...(27) H ALA 134 + QG1 VAL 80 OK 87 87 100 100 3.8-5.3 3.2/9621=83...(16) HD21 ASN 128 - QD2 LEU 126 far 4 89 5 - 6.5-11.2 H LEU 132 - QD2 LEU 126 far 4 78 5 - 5.8-10.8 HD21 ASN 128 - QG2 THR 74 far 3 56 5 - 5.6-12.7 H LEU 132 - QG2 THR 74 far 2 47 5 - 6.7-10.8 H ALA 134 - QD2 LEU 126 far 0 76 0 - 8.8-14.0 H ALA 134 - QG2 THR 74 far 0 46 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 9962 from cnoeabs.peaks (8.30, 0.89, 24.85 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: H ASN 128 + QG2 VAL 80 OK 100 100 100 100 3.1-4.3 9523=100, 7597/9991=77...(13) H VAL 71 - QG2 VAL 80 far 0 99 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 9963 from cnoeabs.peaks (8.83, 0.89, 24.85 ppm; 6.60 A): 1 out of 1 assignment used, quality = 0.88: H LEU 79 + QG2 VAL 80 OK 88 89 100 99 4.0-4.9 4.7/6865=95, 3.6/8762=46...(6) Violated in 0 structures by 0.00 A. Peak 9964 from cnoeabs.peaks (8.88, 0.80, 21.79 ppm; 4.38 A): 1 out of 8 assignments used, quality = 0.93: H ASN 84 + QG1 VAL 80 OK 93 93 100 100 3.6-4.8 6936/8765=58...(16) H MET 113 - QG1 VAL 80 far 0 98 0 - 7.9-9.7 H MET 113 - QG2 THR 74 far 0 56 0 - 8.0-13.0 H ASN 84 - QG2 THR 74 far 0 51 0 - 8.6-10.5 H MET 113 - QD2 LEU 126 far 0 89 0 - 9.1-12.7 H LYS 34 - QG2 THR 74 far 0 44 0 - 9.4-16.9 H ASN 84 - QD2 LEU 126 far 0 82 0 - 9.5-13.3 H LYS 34 - QD2 LEU 126 far 0 74 0 - 9.5-20.6 Violated in 8 structures by 0.06 A. Peak 9965 from cnoeabs.peaks (8.89, 3.13, 67.65 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + HA VAL 80 OK 100 100 100 100 3.9-4.8 6918=100, 6924/2412=81...(19) H MET 113 - HA VAL 80 far 0 68 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 9966 from cnoeabs.peaks (8.58, 2.14, 35.27 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.93: H LYS 85 + HG2 GLU 81 OK 93 93 100 100 5.3-6.8 9967/1.8=83...(13) H LEU 72 - HG2 GLU 81 far 0 99 0 - 9.5-11.5 Violated in 18 structures by 0.36 A. Peak 9967 from cnoeabs.peaks (8.57, 2.29, 35.27 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.98: H LYS 85 + HG3 GLU 81 OK 98 99 100 99 3.8-5.6 9966/1.8=76...(13) H LEU 72 - HG3 GLU 81 far 0 100 0 - 9.3-12.9 Violated in 1 structures by 0.02 A. Peak 9968 from cnoeabs.peaks (0.79, 2.14, 35.27 ppm; 5.27 A): 3 out of 8 assignments used, quality = 0.78: QG1 VAL 80 + HG2 GLU 81 OK 48 97 50 99 6.5-7.2 2424/2455=79...(8) QD1 LEU 79 + HG2 GLU 81 OK 36 100 40 89 5.4-7.6 6874/2455=37...(11) QG2 THR 74 + HG2 GLU 81 OK 34 100 45 76 5.5-8.1 8672/8678=35...(10) QD2 LEU 126 - HG2 GLU 81 far 5 100 5 - 6.0-10.3 QD1 LEU 72 - HG2 GLU 81 far 0 63 0 - 8.5-10.6 QD2 LEU 72 - HG2 GLU 81 far 0 73 0 - 9.1-11.0 QD1 ILE 136 - HG2 GLU 81 far 0 60 0 - 9.2-12.3 QD2 LEU 95 - HG2 GLU 81 far 0 99 0 - 9.3-14.7 Violated in 17 structures by 0.45 A. Peak 9969 from cnoeabs.peaks (0.80, 2.29, 35.27 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.58: QG1 VAL 80 + HG3 GLU 81 OK 58 100 60 96 5.6-6.6 2424/6880=73...(9) QD1 LEU 79 - HG3 GLU 81 far 12 83 15 - 5.0-7.6 QG2 THR 74 - HG3 GLU 81 far 4 87 5 - 6.0-9.1 QD2 LEU 126 - HG3 GLU 81 far 0 97 0 - 7.2-11.5 QD1 LEU 95 - HG3 GLU 81 far 0 92 0 - 9.1-15.7 QD2 LEU 95 - HG3 GLU 81 far 0 73 0 - 9.8-15.6 Violated in 20 structures by 1.42 A. Peak 9970 from cnoeabs.peaks (0.80, 4.02, 58.92 ppm; 4.08 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HA GLU 81 OK 100 100 100 100 3.6-4.2 9953=69, 2424/2.9=69...(20) QD1 LEU 79 - HA GLU 81 far 4 87 5 - 5.5-6.9 QG2 THR 74 - HA GLU 81 far 0 90 0 - 7.3-9.0 QD2 LEU 126 - HA GLU 81 far 0 98 0 - 7.5-11.8 HG LEU 42 - HA GLU 37 far 0 79 0 - 8.3-11.1 QD1 LEU 95 - HA GLU 81 far 0 89 0 - 9.3-15.2 Violated in 4 structures by 0.01 A. Peak 9971 from cnoeabs.peaks (7.53, 2.98, 66.39 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.99: H TRP 88 + HA VAL 82 OK 97 97 100 100 3.7-5.0 8885/2.4=86...(13) H LYS 86 + HA VAL 82 OK 60 60 100 99 2.6-4.3 4.7/6949=51, 4.7/9972=50...(18) H ILE 91 - HA VAL 82 far 0 100 0 - 6.3-7.6 H LEU 95 - HA VAL 71 far 0 55 0 - 9.2-11.4 H ILE 91 - HA VAL 71 far 0 61 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 9972 from cnoeabs.peaks (8.12, 2.98, 66.39 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HA VAL 82 OK 100 100 100 100 2.3-3.8 8877/2.4=87, 8887=72...(22) Violated in 0 structures by 0.00 A. Peak 9973 from cnoeabs.peaks (7.52, -1.12, 18.38 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.99: H ILE 91 + QG1 VAL 82 OK 96 97 100 99 3.9-4.7 7059/11029=49, 11024=47...(20) H TRP 88 + QG1 VAL 82 OK 87 87 100 100 1.7-2.9 8885=65, 3.0/8826=45...(31) H LEU 95 - QG1 VAL 82 far 0 85 0 - 6.7-9.7 H TYR 70 - QG1 VAL 82 far 0 60 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (7.33, -1.12, 18.38 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QG1 VAL 82 OK 100 100 100 100 5.5-6.0 8776/2.1=87...(19) H ARG 109 + QG1 VAL 82 OK 92 98 95 98 4.8-7.2 9269/8828=48...(19) H GLY 77 - QG1 VAL 82 far 7 71 10 - 6.1-7.3 Violated in 11 structures by 0.12 A. Peak 9975 from cnoeabs.peaks (7.20, -1.12, 18.38 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.0-3.4 2.5/9984=62...(18) Violated in 0 structures by 0.00 A. Peak 9976 from cnoeabs.peaks (7.75, -1.12, 18.38 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + QG1 VAL 82 OK 100 100 100 100 4.6-5.8 7048/11024=80...(15) H LEU 132 - QG1 VAL 82 far 0 65 0 - 9.9-11.3 Violated in 10 structures by 0.21 A. Peak 9977 from cnoeabs.peaks (7.33, 0.42, 24.59 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QG2 VAL 82 OK 100 100 100 100 3.7-4.7 8776=97, 6881/6896=79...(27) H GLY 77 + QG2 VAL 82 OK 70 71 100 99 3.5-4.7 3.6/8821=58, 4.5/9979=42...(19) H ARG 109 - QG2 VAL 82 far 0 98 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 9978 from cnoeabs.peaks (8.00, 0.42, 24.59 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 82 OK 99 99 100 100 3.6-4.5 3.0/8804=86...(25) Violated in 0 structures by 0.00 A. Peak 9979 from cnoeabs.peaks (8.34, 0.42, 24.59 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: H GLY 78 + QG2 VAL 82 OK 99 100 100 100 3.3-4.7 8702=82, 8561/8585=71...(12) Violated in 3 structures by 0.05 A. Peak 9980 from cnoeabs.peaks (8.56, 0.42, 24.59 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: H LYS 85 + QG2 VAL 82 OK 100 100 100 100 4.8-5.3 6949/2492=85...(19) H LEU 72 + QG2 VAL 82 OK 98 99 100 99 5.8-6.6 3.0/10001=79...(12) H CYS 121 - QG2 VAL 82 far 0 89 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 9981 from cnoeabs.peaks (8.88, 0.42, 24.59 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.99: H ASN 84 + QG2 VAL 82 OK 99 99 100 100 5.0-5.6 3.2/6908=95...(23) H MET 113 - QG2 VAL 82 far 4 89 5 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 9982 from cnoeabs.peaks (8.56, -1.12, 18.38 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H LYS 85 + QG1 VAL 82 OK 100 100 100 100 4.0-4.7 10037=95, 6949/2.4=90...(17) H LEU 72 - QG1 VAL 82 far 0 99 0 - 6.8-7.9 H CYS 121 - QG1 VAL 82 far 0 89 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 9984 from cnoeabs.peaks (6.52, -1.12, 18.38 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 88 + QG1 VAL 82 OK 98 98 100 100 2.5-4.3 2.5/9975=77...(16) Violated in 0 structures by 0.00 A. Peak 9985 from cnoeabs.peaks (6.43, -1.12, 18.38 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QG1 VAL 82 OK 100 100 100 100 3.0-4.5 2.5/8828=80...(17) Violated in 0 structures by 0.00 A. Peak 9986 from cnoeabs.peaks (3.11, -1.12, 18.38 ppm; 4.45 A): 3 out of 8 assignments used, quality = 0.99: HA LEU 79 + QG1 VAL 82 OK 97 97 100 100 4.1-5.5 10006/2.1=83, 8794=80...(19) HA ALA 105 + QG1 VAL 82 OK 66 100 100 66 4.2-5.9 3413/11026=16...(14) HD2 ARG 109 + QG1 VAL 82 OK 23 100 25 92 4.8-7.5 11125/8828=39...(18) HA VAL 80 - QG1 VAL 82 far 12 81 15 - 5.7-7.0 HD3 ARG 145 - QG1 VAL 82 far 5 100 5 - 5.9-21.9 HD2 ARG 145 - QG1 VAL 82 far 0 100 0 - 6.4-21.1 HB3 ASN 96 - QG1 VAL 82 far 0 100 0 - 7.2-14.3 HB3 PHE 106 - QG1 VAL 82 far 0 98 0 - 8.0-10.6 Violated in 1 structures by 0.01 A. Peak 9987 from cnoeabs.peaks (3.14, 0.42, 24.59 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.88: HA LEU 79 + QG2 VAL 82 OK 88 89 100 100 2.0-4.3 8805/2.1=65...(21) HA VAL 80 - QG2 VAL 82 far 10 99 10 - 5.5-6.7 HD2 ARG 109 - QG2 VAL 82 far 0 63 0 - 6.7-9.8 HB2 TYR 70 - QG2 VAL 82 far 0 99 0 - 6.9-8.4 HD3 ARG 145 - QG2 VAL 82 far 0 73 0 - 8.1-24.1 HB3 ASN 96 - QG2 VAL 82 far 0 57 0 - 8.2-14.3 HD2 ARG 145 - QG2 VAL 82 far 0 71 0 - 8.7-23.4 Violated in 2 structures by 0.01 A. Peak 9988 from cnoeabs.peaks (-1.13, 3.67, 64.81 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA ILE 83 OK 99 99 100 100 3.0-4.0 6907/2.9=70, 8824=65...(26) Violated in 0 structures by 0.00 A. Peak 9989 from cnoeabs.peaks (-1.13, 0.85, 16.44 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + QG2 ILE 83 OK 97 97 100 100 4.5-5.5 6907/6911=64...(28) Violated in 20 structures by 0.48 A. Peak 9990 from cnoeabs.peaks (-1.13, 1.30, 27.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HG12 ILE 83 OK 99 99 100 100 3.6-6.1 10020/2.1=100...(24) Violated in 0 structures by 0.00 A. Peak 9991 from cnoeabs.peaks (-1.12, 1.91, 27.66 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.1-4.9 10020/2.1=87...(22) QG1 VAL 82 - HB3 GLN 111 far 0 58 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 9992 from cnoeabs.peaks (1.38, 3.67, 64.81 ppm; 4.38 A): 3 out of 5 assignments used, quality = 1.00: HB2 ARG 109 + HA ILE 83 OK 98 100 100 98 2.6-5.4 10660/2515=68...(19) HB VAL 82 + HA ILE 83 OK 97 97 100 100 4.0-4.6 2.1/9988=77, 6906/2.9=75...(24) HG2 LYS 86 + HA ILE 83 OK 59 99 65 92 4.9-6.3 3.9/10011=54...(8) HG LEU 132 - HA ILE 83 far 0 100 0 - 7.6-10.4 HD2 LYS 114 - HA ILE 83 far 0 71 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 9993 from cnoeabs.peaks (1.51, 3.67, 64.81 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + HA ILE 83 OK 98 98 100 100 4.3-5.7 10017/2515=93...(22) HG3 LYS 85 + HA ILE 83 OK 79 99 90 88 5.0-6.3 6974/10048=54...(11) HD2 LYS 76 - HA ILE 83 far 0 89 0 - 7.5-10.9 HG3 LYS 76 - HA ILE 83 far 0 95 0 - 7.7-10.0 Violated in 5 structures by 0.06 A. Peak 9994 from cnoeabs.peaks (1.52, 1.75, 38.66 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 135 + HB ILE 83 OK 100 100 100 100 1.8-3.5 9643=99, 10017/2.1=97...(23) HG3 LYS 85 - HB ILE 83 far 15 100 15 - 5.5-7.5 HB3 LEU 79 - HB ILE 83 far 6 60 10 - 5.2-7.5 HD2 LYS 76 - HB ILE 83 far 0 97 0 - 7.2-12.0 HG3 LYS 76 - HB ILE 83 far 0 99 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 9996 from cnoeabs.peaks (0.79, 1.75, 38.66 ppm; 4.63 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HB ILE 83 OK 100 100 100 100 3.0-4.3 9627/9643=78...(26) QD1 LEU 79 + HB ILE 83 OK 94 95 100 100 3.4-5.0 2.1/8736=65, 9937/4.0=44...(27) QD1 LEU 95 - HB ILE 83 far 0 78 0 - 7.1-13.9 QG2 THR 74 - HB ILE 83 far 0 97 0 - 8.0-10.4 QD2 LEU 126 - HB ILE 83 far 0 100 0 - 8.4-13.2 QD2 LEU 95 - HB ILE 83 far 0 89 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 9997 from cnoeabs.peaks (0.57, 1.75, 38.66 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 132 + HB ILE 83 OK 95 95 100 100 2.8-5.1 10004/3.2=87...(20) Violated in 1 structures by 0.03 A. Peak 9998 from cnoeabs.peaks (1.53, 0.85, 16.44 ppm; 2.88 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 135 + QG2 ILE 83 OK 99 100 100 99 1.6-2.8 9643/2.1=47...(32) HG3 LYS 85 - QG2 ILE 83 far 0 99 0 - 5.7-7.1 HB3 LEU 79 - QG2 ILE 83 far 0 76 0 - 5.9-8.0 HD2 LYS 76 - QG2 ILE 83 far 0 100 0 - 7.9-11.3 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 9999 from cnoeabs.peaks (0.40, 0.67, 15.13 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.1-4.6 2.1/10004=93...(23) QG2 VAL 82 + QD1 ILE 83 OK 82 87 95 100 3.4-6.0 2.1/10020=54...(31) Violated in 0 structures by 0.00 A. Peak 10000 from cnoeabs.peaks (0.11, 0.67, 15.13 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD1 ILE 83 OK 100 100 100 100 1.9-4.7 10653/10020=78...(19) Violated in 0 structures by 0.00 A. Peak 10001 from cnoeabs.peaks (-1.13, 0.67, 15.13 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 83 OK 98 98 100 100 1.8-4.4 9989/2541=75...(24) Violated in 0 structures by 0.00 A. Peak 10002 from cnoeabs.peaks (1.52, 0.67, 15.13 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 100 100 100 100 2.8-4.3 10317=98, 10017/2541=61...(29) HB3 LEU 79 + QD1 ILE 83 OK 49 71 75 92 2.9-5.2 3.0/2542=23...(35) HG3 LYS 85 - QD1 ILE 83 far 0 100 0 - 5.0-7.0 HD2 LYS 76 - QD1 ILE 83 far 0 99 0 - 5.4-11.2 HG3 LYS 76 - QD1 ILE 83 far 0 100 0 - 5.8-8.8 HG3 PRO 57 - QD1 ILE 83 far 0 99 0 - 9.6-11.9 Violated in 14 structures by 0.32 A. Peak 10003 from cnoeabs.peaks (1.63, 0.67, 15.13 ppm; 3.58 A): 1 out of 10 assignments used, quality = 0.58: HG13 ILE 136 + QD1 ILE 83 OK 58 65 90 99 3.0-6.2 1.8/10021=65...(32) HB2 LEU 87 - QD1 ILE 83 far 5 97 5 - 4.9-9.5 HG2 ARG 140 - QD1 ILE 83 far 3 63 5 - 4.9-9.9 HG LEU 108 - QD1 ILE 83 far 0 85 0 - 5.4-8.2 HG3 ARG 144 - QD1 ILE 83 far 0 97 0 - 7.6-17.4 HB2 LYS 114 - QD1 ILE 83 far 0 73 0 - 7.7-10.7 HB2 LEU 97 - QD1 ILE 83 far 0 81 0 - 8.6-14.2 HG2 ARG 144 - QD1 ILE 83 far 0 73 0 - 8.7-17.8 HB3 LEU 64 - QD1 ILE 83 far 0 97 0 - 9.2-12.3 HB2 PRO 57 - QD1 ILE 83 far 0 76 0 - 9.9-13.3 Violated in 17 structures by 0.76 A. Peak 10004 from cnoeabs.peaks (0.58, 0.67, 15.13 ppm; 2.71 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 132 + QD1 ILE 83 OK 96 100 100 96 1.8-3.4 8755/9984=36...(21) QD1 LEU 66 - QD1 ILE 83 far 0 99 0 - 7.3-9.2 QG1 VAL 71 - QD1 ILE 83 far 0 100 0 - 8.3-10.6 QD1 ILE 56 - QD1 ILE 83 far 0 92 0 - 9.6-12.2 Violated in 5 structures by 0.06 A. Peak 10005 from cnoeabs.peaks (1.40, 0.67, 15.13 ppm; 3.49 A): 3 out of 8 assignments used, quality = 0.98: HB2 ARG 109 + QD1 ILE 83 OK 89 90 100 98 2.6-5.0 11043/2541=55...(22) HB VAL 82 + QD1 ILE 83 OK 65 71 95 97 2.2-5.2 2.1/10020=43...(24) HG LEU 132 + QD1 ILE 83 OK 55 85 65 99 3.3-6.2 2.1/10004=85...(16) HG12 ILE 91 - QD1 ILE 83 far 0 60 0 - 5.2-8.5 HD2 LYS 114 - QD1 ILE 83 far 0 97 0 - 5.8-11.4 HB2 LEU 69 - QD1 ILE 83 far 0 95 0 - 6.9-9.6 HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 7.1-8.1 HG LEU 116 - QD1 ILE 83 far 0 99 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 10006 from cnoeabs.peaks (2.80, 0.85, 16.44 ppm; 3.74 A): 3 out of 6 assignments used, quality = 0.97: HB3 ASN 139 + QG2 ILE 83 OK 80 99 85 95 2.2-7.6 1.8/9729=62, 3.5/8835=41...(17) HB3 ASN 84 + QG2 ILE 83 OK 62 89 75 93 4.2-5.5 3.0/10037=56...(9) HB2 ASN 139 + QG2 ILE 83 OK 58 71 90 90 2.5-7.2 9729=42, 3.5/8835=41...(17) HE3 LYS 114 - QG2 ILE 83 far 0 78 0 - 6.0-12.2 HG3 GLN 111 - QG2 ILE 83 far 0 87 0 - 8.5-12.2 HB2 ASN 128 - QG2 ILE 83 far 0 100 0 - 9.8-11.6 Violated in 5 structures by 0.07 A. Peak 10007 from cnoeabs.peaks (3.12, 0.85, 16.44 ppm; 4.09 A): 2 out of 8 assignments used, quality = 1.00: HD2 ARG 109 + QG2 ILE 83 OK 99 99 100 100 1.9-5.1 3.6/10660=61...(25) HA VAL 80 + QG2 ILE 83 OK 92 92 100 100 3.7-4.6 8742/2541=67...(19) HD3 ARG 145 - QG2 ILE 83 poor 20 100 20 - 2.9-17.8 HD2 ARG 145 - QG2 ILE 83 poor 20 100 20 - 3.9-17.3 HB3 PHE 106 - QG2 ILE 83 far 0 100 0 - 6.0-8.6 HA LEU 79 - QG2 ILE 83 far 0 100 0 - 6.1-7.4 HA ALA 105 - QG2 ILE 83 far 0 97 0 - 6.3-9.1 HB2 TYR 70 - QG2 ILE 83 far 0 63 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 10008 from cnoeabs.peaks (3.11, 0.67, 15.13 ppm; 3.26 A): 3 out of 8 assignments used, quality = 0.99: HA LEU 79 + QD1 ILE 83 OK 88 97 100 92 2.7-4.7 4.8/8742=26...(21) HA VAL 80 + QD1 ILE 83 OK 77 78 100 99 1.9-3.5 8742=56, 3.2/9984=48...(27) HD2 ARG 109 + QD1 ILE 83 OK 63 100 65 98 2.1-5.5 1.8/10030=53, ~10238=24...(27) HD3 ARG 145 - QD1 ILE 83 far 0 100 0 - 5.4-20.3 HA ALA 105 - QD1 ILE 83 far 0 100 0 - 6.0-8.2 HD2 ARG 145 - QD1 ILE 83 far 0 100 0 - 6.3-19.8 HB3 PHE 106 - QD1 ILE 83 far 0 97 0 - 8.2-10.4 HB3 ASN 96 - QD1 ILE 83 far 0 100 0 - 8.5-17.1 Violated in 0 structures by 0.00 A. Peak 10009 from cnoeabs.peaks (3.30, 0.67, 15.13 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 109 + QD1 ILE 83 OK 100 100 100 100 2.9-4.7 9274=98, 10238/2.1=51...(29) HB2 TRP 88 - QD1 ILE 83 far 0 100 0 - 5.9-7.3 HD2 ARG 124 - QD1 ILE 83 far 0 100 0 - 8.5-13.2 Violated in 8 structures by 0.12 A. Peak 10010 from cnoeabs.peaks (4.08, 0.67, 15.13 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 132 + QD1 ILE 83 OK 100 100 100 100 4.0-5.3 4511/10004=99...(13) HD3 PRO 118 - QD1 ILE 83 poor 18 92 20 - 6.5-10.2 HB THR 110 - QD1 ILE 83 far 7 65 10 - 6.4-8.5 Violated in 0 structures by 0.00 A. Peak 10011 from cnoeabs.peaks (3.95, 3.67, 64.81 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.87: HA LYS 86 + HA ILE 83 OK 87 92 100 95 3.1-3.9 3.0/10048=54, 10050=48...(14) HA PHE 106 - HA ILE 83 far 5 97 5 - 5.3-8.6 HB3 SER 103 - HA ILE 83 far 0 92 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 10012 from cnoeabs.peaks (3.09, 3.67, 64.81 ppm; 5.57 A): 5 out of 8 assignments used, quality = 0.99: HD2 ARG 109 + HA ILE 83 OK 80 83 100 96 3.3-6.8 10737/8834=41, ~11060=38...(15) HB3 TRP 88 + HA ILE 83 OK 60 68 90 97 5.2-7.7 5.3/8914=70...(9) HE2 LYS 86 + HA ILE 83 OK 55 60 100 91 4.0-6.3 6.3/10011=50...(12) HE3 LYS 86 + HA ILE 83 OK 52 57 100 91 3.7-6.1 6.3/10011=50...(12) HA ALA 105 + HA ILE 83 OK 41 90 75 61 6.0-8.1 8917/8914=27...(9) HD2 ARG 145 - HA ILE 83 poor 15 76 20 - 5.9-22.1 HD3 ARG 145 - HA ILE 83 poor 15 73 20 - 5.6-22.9 HA2 GLY 78 - HA ILE 83 far 0 95 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 10013 from cnoeabs.peaks (2.77, 0.67, 15.13 ppm; 6.42 A): 4 out of 9 assignments used, quality = 1.00: HB3 ASN 84 + QD1 ILE 83 OK 98 98 100 100 4.9-7.0 6931/6928=98, ~8855=72...(11) HG3 MET 113 + QD1 ILE 83 OK 73 76 100 96 1.8-5.9 3.3/11045=73...(10) HE3 LYS 76 + QD1 ILE 83 OK 21 97 90 23 4.6-10.2 8803/9999=16...(4) HE2 LYS 114 + QD1 ILE 83 OK 20 95 50 43 6.4-10.9 10276/11045=25...(4) HE2 LYS 76 - QD1 ILE 83 poor 13 93 70 20 5.8-10.8 8803/9999=16, 2324/10025=2 HB3 ASP 137 - QD1 ILE 83 far 3 68 5 - 7.3-10.3 HG3 GLN 111 - QD1 ILE 83 far 0 99 0 - 8.0-10.7 HB3 TYR 119 - QD1 ILE 83 far 0 97 0 - 8.2-11.7 HB2 ASN 128 - QD1 ILE 83 far 0 71 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10014 from cnoeabs.peaks (4.26, 0.85, 16.44 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 135 + QG2 ILE 83 OK 100 100 100 100 3.2-4.7 2.1/10017=98, ~9643=58...(29) HA ARG 140 - QG2 ILE 83 far 4 89 5 - 5.4-10.1 HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.0-8.6 HA PRO 118 - QG2 ILE 83 far 0 81 0 - 7.4-12.1 HA GLU 142 - QG2 ILE 83 far 0 97 0 - 7.7-13.5 HA ARG 141 - QG2 ILE 83 far 0 78 0 - 8.5-12.3 HA3 GLY 78 - QG2 ILE 83 far 0 83 0 - 8.6-9.7 Violated in 2 structures by 0.02 A. Peak 10015 from cnoeabs.peaks (4.64, 0.85, 16.44 ppm; 6.02 A): 1 out of 4 assignments used, quality = 0.90: HA ASN 139 + QG2 ILE 83 OK 90 100 90 100 4.2-8.3 3.0/9729=95...(21) HG1 THR 110 - QG2 ILE 83 lone 3 100 75 4 5.7-8.1 3628/3.2=1 HA LEU 87 - QG2 ILE 83 far 0 99 0 - 8.1-9.3 HA GLN 111 - QG2 ILE 83 far 0 100 0 - 9.2-10.7 Violated in 5 structures by 0.27 A. Peak 10016 from cnoeabs.peaks (4.43, 0.85, 16.44 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.0-3.7 8855=96, 2.9/6925=73...(25) Violated in 0 structures by 0.00 A. Peak 10017 from cnoeabs.peaks (4.42, 1.75, 38.66 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 84 + HB ILE 83 OK 99 99 100 100 4.3-4.7 2.9/6924=99...(25) Violated in 0 structures by 0.00 A. Peak 10018 from cnoeabs.peaks (4.45, 3.67, 64.81 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.85: HA ASN 84 + HA ILE 83 OK 85 85 100 100 4.6-4.8 4.8=100 HA ASP 137 - HA ILE 83 far 0 97 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 10019 from cnoeabs.peaks (6.84, 0.67, 15.13 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.96: HZ2 TRP 88 + QD1 ILE 83 OK 96 96 100 100 1.7-2.5 2.8/8924=57...(28) HE21 GLN 133 - QD1 ILE 83 far 0 63 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 10020 from cnoeabs.peaks (6.84, 1.91, 27.66 ppm; 6.00 A): 1 out of 9 assignments used, quality = 0.87: HZ2 TRP 88 + HG13 ILE 83 OK 87 87 100 100 1.8-2.6 10019/2.1=99...(32) HE21 GLN 62 - HG3 PRO 12 poor 6 65 45 21 2.4-15.7 6595=4, 6595/1.8=4...(7) HE21 GLN 62 - HG2 PRO 12 lone 5 58 40 19 2.1-14.0 6595/1.8=4, 6595=4...(7) HD22 ASN 54 - HG2 PRO 12 far 3 69 5 - 6.6-27.6 HD22 ASN 54 - HG3 PRO 12 far 0 76 0 - 7.6-26.1 HZ2 TRP 88 - HB3 GLN 111 far 0 45 0 - 7.8-9.7 QD PHE 67 - HG3 PRO 12 far 0 55 0 - 8.2-24.8 HD22 ASN 54 - HB3 GLN 111 far 0 58 0 - 9.0-15.8 QD PHE 67 - HG2 PRO 12 far 0 49 0 - 9.1-23.4 Violated in 0 structures by 0.00 A. Peak 10021 from cnoeabs.peaks (7.91, 1.30, 27.66 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: H ILE 83 + HG12 ILE 83 OK 99 99 100 100 2.3-4.1 4.4=100 HD22 ASN 139 + HG12 ILE 83 OK 76 97 80 97 4.4-7.2 ~8835=52, ~9733=50...(13) H ASN 139 - HG12 ILE 83 far 12 81 15 - 6.2-8.8 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (8.89, 1.30, 27.66 ppm; 6.29 A): 2 out of 2 assignments used, quality = 1.00: H ASN 84 + HG12 ILE 83 OK 100 100 100 100 4.3-5.4 6924/3.0=100...(24) H MET 113 + HG12 ILE 83 OK 52 68 100 76 5.3-7.1 2545/2.1=35, 2537/1.8=23...(8) Violated in 0 structures by 0.00 A. Peak 10023 from cnoeabs.peaks (9.55, 1.30, 27.66 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 88 + HG12 ILE 83 OK 97 97 100 100 3.1-5.8 8836/2518=97...(23) Violated in 0 structures by 0.00 A. Peak 10024 from cnoeabs.peaks (9.54, 0.67, 15.13 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QD1 ILE 83 OK 100 100 100 100 2.5-4.4 8921/2.1=88, 8924=86...(25) Violated in 1 structures by 0.00 A. Peak 10026 from cnoeabs.peaks (7.34, 0.67, 15.13 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QD1 ILE 83 OK 99 99 100 100 3.6-5.7 3.6/8742=95...(19) H ARG 109 + QD1 ILE 83 OK 99 99 100 100 4.7-6.5 9269/10019=72...(11) H GLY 77 - QD1 ILE 83 far 8 76 10 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 10027 from cnoeabs.peaks (8.21, 0.67, 15.13 ppm; 6.30 A): 2 out of 7 assignments used, quality = 1.00: H ILE 136 + QD1 ILE 83 OK 99 99 100 100 3.4-6.7 7750/10023=99...(22) H THR 74 + QD1 ILE 83 OK 72 97 95 79 5.7-8.7 6778/10000=70...(3) H ARG 141 - QD1 ILE 83 far 0 97 0 - 7.8-12.2 H GLU 131 - QD1 ILE 83 far 0 65 0 - 8.1-9.3 H GLY 125 - QD1 ILE 83 far 0 87 0 - 9.2-11.9 H GLU 142 - QD1 ILE 83 far 0 85 0 - 9.6-13.3 H ARG 124 - QD1 ILE 83 far 0 100 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 10028 from cnoeabs.peaks (8.49, 0.67, 15.13 ppm; 5.81 A): 1 out of 2 assignments used, quality = 1.00: H VAL 80 + QD1 ILE 83 OK 100 100 100 100 3.3-4.9 2.8/8742=99...(22) H LEU 108 - QD1 ILE 83 poor 12 81 45 33 6.8-8.4 4.6/10026=29, ~3626=3 Violated in 0 structures by 0.00 A. Peak 10029 from cnoeabs.peaks (7.53, 0.85, 16.44 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.83: H LYS 86 + QG2 ILE 83 OK 72 73 100 98 4.1-5.2 10048/3.2=48...(9) H TRP 88 + QG2 ILE 83 OK 39 99 45 87 6.0-7.7 8885/10012=52...(6) H ILE 91 - QG2 ILE 83 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 10032 from cnoeabs.peaks (3.67, 4.43, 55.60 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 83 + HA ASN 84 OK 100 100 100 100 4.6-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 10033 from cnoeabs.peaks (4.02, 4.43, 55.60 ppm; 5.46 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 81 + HA ASN 84 OK 100 100 100 100 5.3-5.7 6919/2.9=94, 2439/3.0=91...(11) HB3 SER 138 + HA ASN 84 OK 38 83 65 70 4.8-10.0 9744/9746=29...(7) HB2 SER 138 + HA ASN 84 OK 28 83 65 52 4.7-10.9 9744/9746=29...(7) Violated in 3 structures by 0.01 A. Peak 10034 from cnoeabs.peaks (1.52, 4.43, 55.60 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 135 + HA ASN 84 OK 99 100 100 100 2.9-5.1 10017/10037=70...(15) HG3 LYS 85 + HA ASN 84 OK 83 100 85 98 4.5-6.8 6962/3.6=67...(16) HD2 LYS 76 - HA ASN 84 far 0 96 0 - 9.1-13.0 Violated in 4 structures by 0.04 A. Peak 10038 from cnoeabs.peaks (0.71, 1.70, 31.43 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 85 OK 100 100 100 100 2.2-4.1 10064/2.9=48...(45) QD2 LEU 87 + HB2 LYS 85 OK 70 100 70 100 1.8-6.2 8904/2.9=52, 8897/1.8=43...(47) QD2 LEU 108 - HB2 LYS 85 far 0 89 0 - 9.4-12.0 Violated in 2 structures by 0.01 A. Peak 10039 from cnoeabs.peaks (0.72, 1.86, 31.43 ppm; 3.38 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HB3 LYS 85 OK 99 99 100 100 1.4-3.4 8891=49, 10064/2.9=38...(46) QD2 LEU 87 + HB3 LYS 85 OK 89 99 90 100 1.6-5.8 8897=43, 8904/2.9=42...(48) QD1 LEU 87 + HB3 LYS 76 OK 66 66 100 100 1.9-4.6 8891=49, 10772/1.8=38...(39) QD2 LEU 87 + HB3 LYS 76 OK 60 67 90 100 2.6-6.7 8897=45, 2.1/8891=35...(39) QD2 LEU 108 - HB3 LYS 76 far 0 59 0 - 7.7-10.3 QD2 LEU 108 - HB3 LYS 85 far 0 93 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 10040 from cnoeabs.peaks (0.71, 1.32, 25.93 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG2 LYS 85 OK 100 100 100 100 1.6-4.7 10064/2573=38, 2813=33...(62) QD2 LEU 87 + HG2 LYS 85 OK 75 100 75 100 1.7-6.4 8906/6961=42...(61) QD2 LEU 108 - HG LEU 79 far 0 42 0 - 6.5-10.7 QD2 LEU 87 - HG LEU 79 far 0 58 0 - 7.3-11.1 QD1 LEU 87 - HG LEU 79 far 0 58 0 - 7.4-10.0 QD2 LEU 108 - HG2 LYS 85 far 0 83 0 - 8.5-11.8 Violated in 4 structures by 0.07 A. Peak 10041 from cnoeabs.peaks (0.72, 1.52, 25.93 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 87 + HG3 LYS 85 OK 96 96 100 100 1.8-3.9 10040/1.8=44...(70) QD2 LEU 87 + HG3 LYS 85 OK 87 97 90 100 2.5-5.8 8906/6962=46...(70) QD1 LEU 108 - HG3 LYS 85 far 0 68 0 - 7.9-11.9 QD2 LEU 108 - HG3 LYS 85 far 0 97 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 10042 from cnoeabs.peaks (2.16, 1.32, 25.93 ppm; 4.78 A): 1 out of 7 assignments used, quality = 0.80: HG2 GLU 81 + HG2 LYS 85 OK 80 89 90 100 2.7-6.4 10043/1.8=68, 8780=42...(38) HB3 LYS 86 - HG2 LYS 85 far 4 76 5 - 3.8-7.2 HG3 PRO 118 - HG LEU 79 far 2 42 5 - 6.1-11.4 HG2 GLU 81 - HG LEU 79 far 0 46 0 - 7.0-10.1 HB2 GLN 133 - HG LEU 79 far 0 50 0 - 7.4-9.5 HB3 GLN 133 - HG LEU 79 far 0 51 0 - 8.0-9.8 HG2 PRO 129 - HG LEU 79 far 0 43 0 - 8.0-11.9 Violated in 5 structures by 0.26 A. Peak 10043 from cnoeabs.peaks (2.15, 1.52, 25.93 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + HG3 LYS 85 OK 99 99 100 100 3.4-5.3 10042/1.8=82, 8779=57...(41) HB VAL 73 - HG3 LYS 85 far 0 63 0 - 8.1-10.5 Violated in 1 structures by 0.01 A. Peak 10044 from cnoeabs.peaks (8.88, 1.32, 25.93 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.97: H ASN 84 + HG2 LYS 85 OK 96 96 100 100 3.5-6.4 3.1/6961=97, ~6962=73...(21) H MET 113 + HG LEU 79 OK 32 53 60 100 4.4-8.2 9317/2.1=92, ~8729=57...(19) H ASN 84 - HG LEU 79 far 8 52 15 - 6.3-9.2 Violated in 1 structures by 0.03 A. Peak 10045 from cnoeabs.peaks (7.57, 1.32, 25.93 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.92: H LYS 86 + HG2 LYS 85 OK 92 92 100 100 3.6-4.8 6973=88, 6974/1.8=84...(16) H LYS 86 - HG LEU 79 far 0 49 0 - 8.5-12.0 Violated in 2 structures by 0.01 A. Peak 10046 from cnoeabs.peaks (7.55, 1.52, 25.93 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H LYS 86 + HG3 LYS 85 OK 100 100 100 100 3.0-4.1 6974=100, 6973/1.8=95...(19) H TRP 88 - HG3 LYS 85 poor 20 93 50 42 4.6-7.7 2808/10049=11...(6) H ILE 91 - HG3 LYS 85 far 0 81 0 - 7.1-11.0 Violated in 0 structures by 0.00 A. Peak 10047 from cnoeabs.peaks (-1.14, 1.30, 26.06 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.96: QG1 VAL 82 + HG LEU 87 OK 95 95 100 100 2.5-4.8 8883/2.1=91...(33) QG1 VAL 82 + HG LEU 79 OK 26 75 35 100 5.4-7.6 9941/2.1=84, 8805/3.7=56...(18) Violated in 1 structures by 0.01 A. Peak 10050 from cnoeabs.peaks (3.65, 3.93, 57.01 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.94: HA ILE 83 + HA LYS 86 OK 94 95 100 99 3.1-3.9 10011=80, 10048/6979=55...(15) HA THR 92 - HA LYS 86 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 10051 from cnoeabs.peaks (0.72, 1.57, 28.74 ppm; 3.47 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + HD2 LYS 85 OK 96 97 100 99 1.7-4.2 10040/3.0=30...(52) QD1 LEU 87 + HD3 LYS 85 OK 89 90 100 99 1.6-4.2 8883/8807=35...(51) QD2 LEU 87 + HD3 LYS 85 OK 63 91 70 99 2.1-6.7 10055/8807=34...(50) QD2 LEU 87 + HD2 LYS 85 OK 63 97 65 99 3.3-6.0 10041/3.0=24...(49) QD1 LEU 108 - HD3 LYS 85 far 0 58 0 - 8.5-12.8 QD2 LEU 108 - HD3 LYS 85 far 0 90 0 - 9.4-11.9 QD2 LEU 108 - HD2 LYS 85 far 0 97 0 - 9.4-12.4 QD1 LEU 108 - HD2 LYS 85 far 0 65 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10052 from cnoeabs.peaks (0.72, 2.95, 41.80 ppm; 4.43 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HE2 LYS 85 OK 99 99 100 100 2.6-3.9 10040/3.5=41...(51) QD1 LEU 87 + HE3 LYS 85 OK 97 97 100 100 1.6-4.8 10040/3.5=41...(53) QD2 LEU 87 + HE2 LYS 85 OK 79 99 80 100 3.5-6.3 2803/8886=38...(51) QD2 LEU 87 + HE3 LYS 85 OK 68 97 70 100 3.5-6.5 2803/8886=39...(52) QD2 LEU 108 - HE3 LYS 93 far 4 84 5 - 4.8-11.7 QD2 LEU 87 - HE3 LYS 93 far 0 92 0 - 6.1-13.4 QD2 LEU 108 - HE2 LYS 93 far 0 93 0 - 6.3-12.8 QD2 LEU 87 - HE2 LYS 93 far 0 99 0 - 7.5-13.7 QD1 LEU 87 - HE3 LYS 93 far 0 91 0 - 8.3-13.8 QD2 LEU 108 - HE2 LYS 85 far 0 93 0 - 9.1-12.4 QD1 LEU 87 - HE2 LYS 93 far 0 99 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 10053 from cnoeabs.peaks (-1.12, 3.93, 57.01 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA LYS 86 OK 99 99 100 100 2.5-3.8 8877/6991=93...(16) Violated in 0 structures by 0.00 A. Peak 10054 from cnoeabs.peaks (6.77, 2.18, 28.31 ppm; 4.94 A): 0 out of 3 assignments used, quality = 0.00: HZ3 TRP 17 - HB2 GLN 25 far 4 77 5 - 3.8-19.4 QE TYR 112 - HG2 PRO 129 far 0 56 0 - 8.6-15.7 QE TYR 112 - HB2 GLN 25 far 0 68 0 - 9.5-16.3 Violated in 19 structures by 4.34 A. Peak 10055 from cnoeabs.peaks (-1.13, 0.71, 22.21 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + QD2 LEU 87 OK 97 97 100 100 1.5-4.3 8883/2.1=70, 8808/3.1=57...(46) Violated in 6 structures by 0.09 A. Peak 10056 from cnoeabs.peaks (0.42, 1.30, 26.06 ppm; 4.65 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 82 + HG LEU 87 OK 100 100 100 100 1.8-5.3 8882/2.1=96, 11566=90...(45) QD2 LEU 132 + HG LEU 79 OK 51 51 100 100 1.6-3.4 8738/2.1=50, ~10420=34...(32) QG2 VAL 82 + HG LEU 79 OK 25 84 30 100 4.6-7.4 10006/3.7=67, ~9941=61...(24) HG2 LYS 114 - HG LEU 79 far 0 57 0 - 9.6-14.1 HG2 LYS 114 - HG12 ILE 58 far 0 35 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 10058 from cnoeabs.peaks (7.19, 4.17, 60.43 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: HE3 TRP 88 + HA TRP 88 OK 99 99 100 100 1.3-3.1 2822=98, 8998/8976=49...(17) H GLU 37 + HA PHE 38 OK 55 66 100 83 5.0-5.5 6231/2.9=55, 6232/3.6=31...(8) QD PHE 45 - HA PHE 38 far 0 53 0 - 5.9-11.6 QD TYR 27 - HA PHE 38 far 0 87 0 - 6.3-10.2 H LYS 36 - HA PHE 38 far 0 87 0 - 6.6-7.6 QD PHE 45 - HA GLU 120 far 0 52 0 - 6.9-11.1 H LYS 36 - HA GLU 120 far 0 87 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 10059 from cnoeabs.peaks (7.19, 3.07, 29.09 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + HB3 TRP 88 OK 99 99 100 100 2.6-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 10060 from cnoeabs.peaks (4.23, 0.71, 25.72 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 85 + QD1 LEU 87 OK 100 100 100 100 3.9-5.3 8904/2.1=86, 3.0/8907=65...(33) HB THR 92 - QD1 LEU 87 far 0 90 0 - 9.7-11.3 Violated in 5 structures by 0.14 A. Peak 10061 from cnoeabs.peaks (1.73, 0.71, 25.72 ppm; 3.57 A): 2 out of 7 assignments used, quality = 0.87: HB2 GLU 81 + QD1 LEU 87 OK 66 100 70 95 3.8-5.5 3.0/8892=38...(30) HB3 GLU 81 + QD1 LEU 87 OK 61 99 65 94 3.8-5.7 3.0/8892=38...(30) HB ILE 83 - QD1 LEU 87 far 0 85 0 - 5.8-8.2 HG3 ARG 89 - QD1 LEU 87 far 0 98 0 - 7.5-9.4 HB3 ARG 109 - QD1 LEU 87 far 0 96 0 - 7.6-11.3 HG LEU 95 - QD1 LEU 87 far 0 71 0 - 7.8-12.3 HB3 ARG 144 - QD1 LEU 87 far 0 100 0 - 9.1-24.2 Violated in 19 structures by 0.49 A. Peak 10062 from cnoeabs.peaks (0.32, 0.71, 25.72 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + QD1 LEU 87 OK 100 100 100 100 2.0-4.4 11029/8883=71...(29) Violated in 2 structures by 0.01 A. Peak 10063 from cnoeabs.peaks (1.05, 4.17, 60.43 ppm; 4.39 A): 2 out of 7 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 1.7-3.5 8989=100, 1.8/10067=80...(27) HB2 LEU 116 + HA GLU 120 OK 28 85 80 42 3.7-7.0 ~9437=16, 9419/9424=11...(7) HB2 LEU 116 - HA PHE 38 far 4 85 5 - 5.7-12.5 HG2 ARG 35 - HA GLU 120 far 3 57 5 - 5.9-17.2 HG2 ARG 35 - HA PHE 38 far 0 57 0 - 7.3-10.3 QG2 VAL 53 - HA PHE 38 far 0 85 0 - 7.8-11.3 QG2 VAL 53 - HA GLU 120 far 0 85 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 10065 from cnoeabs.peaks (6.43, 6.53, 121.14 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + HZ3 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 10067 from cnoeabs.peaks (0.67, 6.83, 113.40 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 1.7-2.5 10039=99, 2541/10782=84...(30) HB3 LEU 116 - HZ2 TRP 88 far 0 97 0 - 7.0-11.6 QD2 LEU 66 - HZ2 TRP 88 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 10068 from cnoeabs.peaks (7.62, 4.29, 59.11 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: H LYS 93 + HA ARG 89 OK 100 100 100 100 3.8-5.3 7079=77, 3.2/7064=72...(13) H LEU 97 - HA ARG 89 far 3 57 5 - 5.3-9.7 HD22 ASN 96 - HA ARG 89 far 0 83 0 - 7.3-12.6 Violated in 10 structures by 0.14 A. Peak 10069 from cnoeabs.peaks (7.55, 4.29, 59.11 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.91: H ILE 91 + HA ARG 89 OK 76 76 100 100 4.0-4.8 3.5/7064=77, 7047=65...(15) H TRP 88 + HA ARG 89 OK 63 90 100 70 5.4-5.9 7024/3.5=52, 8934/3.0=20...(5) H LEU 95 - HA ARG 89 far 0 92 0 - 7.4-8.5 H LYS 86 - HA ARG 89 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 10071 from cnoeabs.peaks (2.75, 2.03, 28.78 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.97: HE2 LYS 76 + HB2 GLU 90 OK 92 100 100 93 1.9-6.1 10276/1.8=26...(14) HE3 LYS 76 + HB2 GLU 90 OK 64 98 70 94 2.4-7.5 1.8/10211=25...(15) Violated in 7 structures by 0.16 A. Peak 10072 from cnoeabs.peaks (2.76, 2.27, 36.00 ppm; 4.18 A): 4 out of 7 assignments used, quality = 0.96: HE2 LYS 76 + HG2 GLU 90 OK 67 99 75 91 2.5-7.6 11642/3.0=28...(18) HE2 LYS 76 + HG3 GLU 90 OK 55 70 85 93 2.0-6.9 11642/3.0=28...(18) HE3 LYS 76 + HG2 GLU 90 OK 50 100 55 91 2.8-8.8 11642/3.0=23, ~10071=22...(18) HE3 LYS 76 + HG3 GLU 90 OK 44 73 65 93 2.7-7.9 11642/3.0=23, ~10071=22...(18) HE3 LYS 76 - HG3 GLU 75 poor 8 38 20 - 5.1-7.8 HE2 LYS 76 - HG3 GLU 75 far 5 37 15 - 5.3-7.9 HB3 ASP 137 - HG3 GLU 142 far 0 56 0 - 9.2-12.5 Violated in 7 structures by 0.21 A. Peak 10076 from cnoeabs.peaks (0.72, 2.03, 28.78 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 87 + HB2 GLU 90 OK 88 98 90 100 2.3-6.3 8898=62, 11404/3.9=46...(26) QD1 LEU 87 + HB2 GLU 90 OK 68 97 70 99 4.2-6.0 2.1/8898=53...(27) QD1 LEU 108 - HB2 GLU 90 far 3 63 5 - 5.7-8.9 QD2 LEU 108 - HB2 GLU 90 far 0 96 0 - 5.7-9.5 Violated in 5 structures by 0.08 A. Peak 10077 from cnoeabs.peaks (0.32, 2.03, 28.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HB2 GLU 90 OK 100 100 100 100 1.9-5.0 7059/2923=80...(14) Violated in 0 structures by 0.00 A. Peak 10079 from cnoeabs.peaks (7.21, 1.42, 27.10 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 88 + HG12 ILE 91 OK 97 97 100 100 2.1-3.9 8993/2.1=87, 8998/3.2=86...(22) Violated in 0 structures by 0.00 A. Peak 10080 from cnoeabs.peaks (6.43, 0.93, 18.02 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QG2 ILE 91 OK 100 100 100 100 3.5-5.3 2.4/8999=87, 4.3/8998=63...(11) Violated in 6 structures by 0.09 A. Peak 10081 from cnoeabs.peaks (7.63, 0.93, 18.02 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: H LYS 93 + QG2 ILE 91 OK 100 100 100 100 4.8-6.0 3.2/7070=84...(18) H VAL 82 + QG2 ILE 91 OK 34 100 35 99 5.4-7.4 6895/11026=75...(15) HD22 ASN 96 - QG2 ILE 91 far 11 71 15 - 4.0-10.8 H LEU 97 - QG2 ILE 91 far 11 71 15 - 5.3-8.2 H LEU 66 - QG2 ILE 91 far 0 96 0 - 7.1-8.8 Violated in 17 structures by 0.24 A. Peak 10082 from cnoeabs.peaks (7.80, 0.93, 18.02 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.98: H GLY 94 + QG2 ILE 91 OK 98 98 100 100 3.9-5.8 9001/2963=81, 9048=62...(15) H LEU 26 - QG2 ILE 91 far 0 73 0 - 6.5-12.2 H THR 110 - QG2 ILE 91 far 0 83 0 - 7.2-10.5 H TYR 27 - QG2 ILE 91 far 0 89 0 - 7.5-12.6 Violated in 5 structures by 0.09 A. Peak 10083 from cnoeabs.peaks (8.01, 0.93, 18.02 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.97: H VAL 73 + QG2 ILE 91 OK 97 97 100 100 1.9-3.0 8996/2989=86, 8580=71...(30) H ALA 104 - QG2 ILE 91 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 10084 from cnoeabs.peaks (7.76, 2.39, 35.83 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + HB ILE 91 OK 100 100 100 100 4.9-5.6 7048/7055=93...(20) Violated in 17 structures by 0.18 A. Peak 10086 from cnoeabs.peaks (7.22, 1.15, 22.16 ppm; 4.90 A): 1 out of 7 assignments used, quality = 0.89: HE3 TRP 88 + QG2 THR 92 OK 89 89 100 100 2.8-4.7 9004/7076=70...(19) HE3 TRP 17 - QG2 THR 18 poor 4 40 50 20 2.5-8.3 4.8/10857=18, 4781=2 QD TYR 27 - QG2 THR 18 far 2 32 5 - 2.8-17.8 HZ PHE 106 - QG2 THR 92 far 0 68 0 - 7.7-10.4 HE3 TRP 17 - QG2 THR 92 far 0 100 0 - 8.0-22.3 H GLU 37 - QG2 THR 18 far 0 40 0 - 9.2-24.8 QD TYR 27 - QG2 THR 92 far 0 90 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 10087 from cnoeabs.peaks (7.80, 1.15, 22.16 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.98: H GLY 94 + QG2 THR 92 OK 98 98 100 100 4.9-5.9 7096/7086=83...(16) H TYR 27 - QG2 THR 18 far 5 31 15 - 3.3-18.4 H LEU 26 - QG2 THR 92 far 4 73 5 - 6.3-13.1 H LEU 26 - QG2 THR 18 far 4 24 15 - 4.9-18.1 H THR 110 - QG2 THR 92 far 0 83 0 - 7.2-9.1 H TYR 27 - QG2 THR 92 far 0 89 0 - 8.2-14.4 H GLY 94 - QG2 THR 18 far 0 38 0 - 9.4-22.5 Violated in 20 structures by 0.66 A. Peak 10088 from cnoeabs.peaks (7.53, 4.24, 67.71 ppm; 5.54 A): 2 out of 4 assignments used, quality = 1.00: H ILE 91 + HB THR 92 OK 100 100 100 100 6.0-6.4 7060/7075=97...(16) H LEU 95 + HB THR 92 OK 98 98 100 100 4.3-5.5 9098/9099=74, ~9061=50...(27) H TRP 88 - HB THR 92 far 0 99 0 - 7.8-9.8 HE22 GLN 25 - HB THR 92 far 0 60 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 10090 from cnoeabs.peaks (8.07, 4.22, 58.90 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.94: H ASN 96 + HA LYS 93 OK 94 100 95 99 3.1-5.5 11692=66, 7130/9085=61...(18) Violated in 7 structures by 0.19 A. Peak 10092 from cnoeabs.peaks (8.68, 1.84, 32.09 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.95: H THR 92 + HB2 LYS 93 OK 95 100 95 100 4.5-6.3 3.2/7088=88...(23) H THR 92 - HB3 LYS 76 far 0 73 0 - 7.8-10.1 Violated in 19 structures by 1.15 A. Peak 10093 from cnoeabs.peaks (8.69, 1.89, 32.09 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.89: H THR 92 + HB3 LYS 93 OK 89 93 95 100 4.3-6.2 3.2/7089=83...(27) H ILE 56 - HB2 LYS 36 far 0 33 0 - 6.5-18.1 H VAL 53 - HB3 LYS 48 far 0 68 0 - 8.1-10.5 Violated in 19 structures by 0.57 A. Peak 10095 from cnoeabs.peaks (7.80, 3.65, 66.86 ppm; 5.61 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA THR 92 OK 96 96 100 100 3.4-5.1 7096/3.6=92...(22) H LEU 26 - HA THR 92 far 3 65 5 - 6.5-12.9 H THR 110 - HA THR 92 far 0 76 0 - 8.8-12.3 H TYR 27 - HA THR 92 far 0 83 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 10096 from cnoeabs.peaks (1.72, 1.15, 22.16 ppm; 3.46 A): 2 out of 12 assignments used, quality = 0.64: HG3 ARG 89 + QG2 THR 92 OK 48 100 65 74 3.3-6.7 2853/8947=44...(5) HB3 LEU 95 + QG2 THR 92 OK 30 89 35 97 3.9-6.5 3.1/9074=29, 9022/2.1=27...(32) HB ILE 58 - QG2 THR 18 far 0 29 0 - 5.7-15.7 HB3 ARG 109 - QG2 THR 92 far 0 100 0 - 6.3-9.0 HG LEU 66 - QG2 THR 18 far 0 40 0 - 6.6-19.7 HB3 LEU 95 - QG2 THR 18 far 0 31 0 - 7.3-23.2 HD2 LYS 86 - QG2 THR 92 far 0 85 0 - 7.5-10.7 HD2 LYS 36 - QG2 THR 18 far 0 36 0 - 8.2-27.2 HB ILE 58 - QG2 THR 92 far 0 85 0 - 8.4-12.2 HG LEU 66 - QG2 THR 92 far 0 100 0 - 8.5-11.9 HB2 LYS 85 - QG2 THR 92 far 0 83 0 - 9.8-12.7 HB3 GLU 81 - QG2 THR 92 far 0 99 0 - 9.9-13.8 Violated in 19 structures by 0.65 A. Peak 10097 from cnoeabs.peaks (1.98, 1.15, 22.16 ppm; 3.87 A): 1 out of 17 assignments used, quality = 0.84: QE MET 59 + QG2 THR 92 OK 84 99 85 99 1.5-5.6 9200/9197=74...(26) HB VAL 63 - QG2 THR 18 poor 8 39 20 - 2.9-14.1 QE MET 11 - QG2 THR 18 far 1 29 5 - 1.9-12.7 HB3 MET 11 - QG2 THR 18 far 1 27 5 - 2.3-16.0 HB2 LYS 61 - QG2 THR 18 far 0 22 0 - 5.6-13.8 QE MET 11 - QG2 THR 92 far 0 85 0 - 6.0-13.9 HB3 GLU 90 - QG2 THR 92 far 0 78 0 - 6.1-7.8 HB2 GLN 111 - QG2 THR 92 far 0 93 0 - 6.2-9.2 QE MET 113 - QG2 THR 92 far 0 98 0 - 7.6-12.0 QE MET 59 - QG2 THR 18 far 0 39 0 - 7.8-17.7 HB3 MET 11 - QG2 THR 92 far 0 81 0 - 8.4-17.9 HB VAL 63 - QG2 THR 92 far 0 99 0 - 8.7-12.8 HB ILE 56 - QG2 THR 92 far 0 63 0 - 8.9-12.7 HB2 GLN 111 - QG2 THR 18 far 0 34 0 - 9.4-21.8 HB2 LYS 34 - QG2 THR 18 far 0 28 0 - 9.8-24.9 HB2 LYS 61 - QG2 THR 92 far 0 68 0 - 9.9-14.3 HB3 GLU 75 - QG2 THR 92 far 0 99 0 - 9.9-12.1 Violated in 11 structures by 0.49 A. Peak 10098 from cnoeabs.peaks (3.84, 1.15, 22.16 ppm; 5.60 A): 1 out of 9 assignments used, quality = 1.00: HA ALA 104 + QG2 THR 92 OK 100 100 100 100 3.1-4.5 2.1/9197=99...(25) HA LEU 66 - QG2 THR 92 far 13 87 15 - 6.9-9.5 HB2 SER 100 - QG2 THR 92 far 0 97 0 - 7.2-9.9 HA MET 68 - QG2 THR 92 far 0 100 0 - 7.6-10.4 HA LYS 36 - QG2 THR 18 far 0 21 0 - 7.6-24.3 HA LEU 72 - QG2 THR 92 far 0 99 0 - 8.0-9.3 HA LEU 66 - QG2 THR 18 far 0 30 0 - 8.7-20.6 HB2 SER 100 - QG2 THR 18 far 0 36 0 - 9.1-20.6 HA THR 110 - QG2 THR 92 far 0 60 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10099 from cnoeabs.peaks (1.27, 1.15, 22.16 ppm; 2.54 A): 2 out of 14 assignments used, quality = 0.93: QB ALA 104 + QG2 THR 92 OK 89 92 100 97 1.6-2.9 9197=70, 2.1/10084=24...(21) HB3 LEU 97 + QG2 THR 92 OK 42 98 45 96 2.1-5.3 1.8/10128=24...(37) QG2 THR 99 - QG2 THR 92 far 10 99 10 - 3.8-7.7 HG13 ILE 58 - QG2 THR 18 far 0 24 0 - 4.4-14.2 HG2 LYS 61 - QG2 THR 18 far 0 40 0 - 4.9-14.9 HG12 ILE 58 - QG2 THR 18 far 0 29 0 - 5.2-15.5 HG3 LYS 61 - QG2 THR 18 far 0 39 0 - 6.2-14.0 QG2 THR 102 - QG2 THR 92 far 0 100 0 - 6.4-8.8 QG2 THR 102 - QG2 THR 18 far 0 40 0 - 6.7-19.4 QG2 THR 99 - QG2 THR 18 far 0 39 0 - 7.2-17.6 HB3 LEU 97 - QG2 THR 18 far 0 38 0 - 8.2-20.7 QB ALA 104 - QG2 THR 18 far 0 33 0 - 8.9-18.7 HG2 LYS 61 - QG2 THR 92 far 0 100 0 - 9.2-13.8 HG12 ILE 58 - QG2 THR 92 far 0 85 0 - 9.3-13.4 Violated in 3 structures by 0.03 A. Peak 10100 from cnoeabs.peaks (1.42, 1.15, 22.16 ppm; 3.67 A): 1 out of 9 assignments used, quality = 0.90: HG12 ILE 91 + QG2 THR 92 OK 90 99 95 95 3.8-5.4 7071/7076=46...(14) HG3 LYS 93 - QG2 THR 92 far 5 100 5 - 5.2-7.3 HG2 LYS 24 - QG2 THR 92 far 5 99 5 - 4.6-15.7 HG2 LYS 24 - QG2 THR 18 far 0 38 0 - 6.2-19.7 HB2 ARG 35 - QG2 THR 18 far 0 33 0 - 6.7-21.2 HG2 LYS 36 - QG2 THR 18 far 0 38 0 - 8.1-25.6 HG3 LYS 93 - QG2 THR 18 far 0 39 0 - 8.4-20.3 HG2 LYS 86 - QG2 THR 92 far 0 60 0 - 8.5-11.8 HG LEU 116 - QG2 THR 92 far 0 89 0 - 9.4-12.3 Violated in 20 structures by 0.82 A. Peak 10101 from cnoeabs.peaks (1.27, 4.24, 67.71 ppm; 4.05 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 104 + HB THR 92 OK 98 98 100 100 1.7-4.5 9197/2.1=93...(30) HB3 LEU 97 + HB THR 92 OK 92 92 100 100 1.1-4.8 9106=57, 1.8/9109=53...(43) QG2 THR 99 + HB THR 92 OK 45 95 50 96 4.6-7.5 ~10162=39, ~10121=37...(14) QG2 THR 102 - HB THR 92 far 0 100 0 - 7.1-11.3 HG2 LYS 61 - HB THR 92 far 0 99 0 - 9.8-15.0 HG LEU 87 - HB THR 92 far 0 60 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 10102 from cnoeabs.peaks (1.28, 3.65, 66.86 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 104 + HA THR 92 OK 100 100 100 100 3.5-5.9 9197/3006=93...(19) HB3 LEU 97 + HA THR 92 OK 76 85 90 100 1.8-6.3 3.2/9116=79, 4.0/9101=58...(46) HG3 LYS 24 - HA THR 92 far 9 63 15 - 4.6-17.8 QG2 THR 99 - HA THR 92 far 0 89 0 - 6.4-8.7 QG2 THR 102 - HA THR 92 far 0 99 0 - 8.9-12.6 HG LEU 87 - HA THR 92 far 0 71 0 - 9.0-12.0 Violated in 3 structures by 0.05 A. Peak 10105 from cnoeabs.peaks (7.53, 4.22, 58.90 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.95: H LEU 95 + HA LYS 93 OK 95 96 100 99 3.6-4.8 7110/3.6=68...(16) H ILE 91 - HA LYS 93 far 0 100 0 - 6.6-7.4 HE22 GLN 25 - HA LYS 93 far 0 68 0 - 7.5-15.3 Violated in 9 structures by 0.12 A. Peak 10106 from cnoeabs.peaks (5.03, 1.84, 32.09 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.97: HG1 THR 92 + HB2 LYS 93 OK 97 98 100 99 3.8-6.2 9010/7088=85...(7) HG1 THR 92 - HB3 LYS 76 far 0 69 0 - 9.6-13.0 Violated in 2 structures by 0.04 A. Peak 10107 from cnoeabs.peaks (7.81, 1.65, 28.90 ppm; 4.97 A): 3 out of 4 assignments used, quality = 1.00: H GLY 94 + HD3 LYS 93 OK 100 100 100 100 1.7-5.3 3044/3.4=84, 3032/3.4=84...(39) H THR 110 + HG13 ILE 136 OK 51 86 80 74 4.4-8.8 10456/2.3=22, ~10327=19...(12) HE22 GLN 133 + HG13 ILE 136 OK 37 67 55 100 5.7-7.1 ~9665=71, ~9610=69...(10) H SER 44 - HD2 LYS 48 poor 20 75 75 35 5.8-8.9 2.9/10461=16, ~10461=10...(6) Violated in 0 structures by 0.00 A. Peak 10108 from cnoeabs.peaks (7.81, 1.68, 28.90 ppm; 5.68 A): 3 out of 4 assignments used, quality = 1.00: H GLY 94 + HD2 LYS 93 OK 100 100 100 100 1.4-6.2 3032/3069=98...(35) H SER 44 + HD2 LYS 48 OK 34 87 85 46 5.8-8.9 3.9/8167=17, 3.9/8167=16...(6) H SER 44 + HD3 LYS 48 OK 27 99 55 49 5.8-9.3 ~10461=18, 3.9/8167=17...(6) H LEU 26 - HD2 LYS 93 far 0 95 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 10109 from cnoeabs.peaks (1.90, 3.96, 46.49 ppm; 5.36 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 93 + HA3 GLY 94 OK 97 97 100 100 4.7-6.2 3044/3.0=91, ~3032=74...(27) QE MET 68 + HA3 GLY 94 OK 95 100 100 95 3.1-6.5 8451/1.8=50, 8421=46...(11) HB2 LYS 24 - HA3 GLY 94 poor 16 100 55 29 3.4-17.9 10110/1.8=6, 1994/8421=5...(9) HB3 LEU 69 - HA3 GLY 94 far 5 100 5 - 4.3-12.6 HB2 MET 59 - HA3 GLY 94 far 4 89 5 - 6.5-13.0 HG3 PRO 12 - HA3 GLY 94 far 4 81 5 - 6.2-24.6 HG2 PRO 12 - HA3 GLY 94 far 4 73 5 - 5.7-22.9 HB3 ARG 89 - HA3 GLY 94 far 0 100 0 - 8.1-12.6 HB3 GLN 111 - HA3 GLY 94 far 0 100 0 - 8.2-17.4 HB2 GLN 62 - HA3 GLY 94 far 0 73 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 10110 from cnoeabs.peaks (1.90, 3.64, 46.49 ppm; 5.75 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 93 + HA2 GLY 94 OK 97 97 100 100 4.7-6.1 3044/3.0=94, ~3032=82...(25) QE MET 68 + HA2 GLY 94 OK 95 100 100 96 1.9-6.0 8421/1.8=50...(11) HB2 LYS 24 - HA2 GLY 94 poor 19 100 55 33 3.1-17.3 10109/1.8=7, ~11353=6...(10) HB3 LEU 69 - HA2 GLY 94 poor 7 100 25 27 3.7-10.9 8470/9053=8, 9060/3.5=7...(5) HG2 PRO 12 - HA2 GLY 94 far 4 73 5 - 6.7-23.4 HG3 PRO 12 - HA2 GLY 94 far 0 81 0 - 7.5-25.1 HB3 ARG 89 - HA2 GLY 94 far 0 100 0 - 8.0-12.4 HB2 MET 59 - HA2 GLY 94 far 0 89 0 - 8.1-12.9 HB2 GLN 62 - HA2 GLY 94 far 0 73 0 - 8.4-14.3 HB3 GLN 111 - HA2 GLY 94 far 0 100 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 10111 from cnoeabs.peaks (8.10, 3.96, 46.49 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.80: H ASN 96 + HA3 GLY 94 OK 80 81 100 100 3.9-6.2 7121/3.5=76, 9087=72...(9) Violated in 3 structures by 0.05 A. Peak 10112 from cnoeabs.peaks (8.10, 3.64, 46.49 ppm; 6.19 A): 1 out of 1 assignment used, quality = 0.90: H ASN 96 + HA2 GLY 94 OK 90 90 100 100 4.1-6.1 10111/1.8=95...(12) Violated in 0 structures by 0.00 A. Peak 10114 from cnoeabs.peaks (4.19, 0.82, 26.88 ppm; 4.55 A): 3 out of 11 assignments used, quality = 0.97: HA PHE 43 + HG LEU 42 OK 89 99 90 99 2.9-6.3 2.8/6328=65, ~6329=44...(19) HA LEU 64 + QD1 LEU 95 OK 46 76 80 76 1.6-7.5 9838/2.1=36...(11) HA LYS 93 + QD1 LEU 95 OK 44 73 65 93 3.9-6.9 4.8/9067=53...(12) HA PHE 38 - HG LEU 42 poor 16 69 50 46 3.9-9.4 8157/2.1=17, 8930/2.1=15...(6) HA TRP 88 - QD1 LEU 95 poor 13 73 40 46 2.6-8.3 7046/3159=10...(9) HA PHE 67 - HG LEU 42 far 10 100 10 - 4.8-10.9 HA PHE 45 - HG LEU 42 far 0 72 0 - 6.5-9.0 HA PHE 67 - QD1 LEU 95 far 0 100 0 - 7.2-9.7 HG1 THR 74 - QD1 LEU 95 far 0 73 0 - 7.2-11.9 HA ILE 101 - QD1 LEU 95 far 0 85 0 - 8.7-10.9 HA CYS 121 - HG LEU 42 far 0 98 0 - 9.5-12.9 Violated in 3 structures by 0.07 A. Peak 10115 from cnoeabs.peaks (2.52, 0.78, 22.75 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.86: HG3 MET 68 + QD2 LEU 95 OK 79 89 90 98 1.6-5.9 1.8/9076=54, 2.9/8430=33...(33) HG3 MET 68 + QD2 LEU 72 OK 35 35 100 100 1.6-5.2 9945/2.1=59, 3.3/8424=33...(42) HG3 MET 68 - QG2 THR 74 far 0 50 0 - 6.9-11.9 HG3 MET 68 - QD1 LEU 79 far 0 82 0 - 9.5-12.7 Violated in 3 structures by 0.06 A. Peak 10116 from cnoeabs.peaks (1.00, 0.82, 26.88 ppm; 3.37 A): 3 out of 12 assignments used, quality = 1.00: QD2 LEU 116 + HG LEU 42 OK 99 99 100 100 1.5-4.0 9391/2.1=71, 9392/2.1=70...(24) QD2 LEU 69 + QD1 LEU 95 OK 81 99 85 95 2.0-5.9 3.2/9072=33, 3.9/9066=33...(30) QD1 LEU 116 + HG LEU 42 OK 50 92 55 99 1.7-6.3 2.1/10297=47, ~9391=38...(19) QD1 LEU 116 - QD1 LEU 95 far 0 93 0 - 4.9-8.8 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 5.4-10.1 HB2 LEU 39 - HG LEU 42 far 0 74 0 - 6.2-8.6 QD2 LEU 116 - QD1 LEU 95 far 0 100 0 - 6.3-9.7 QG2 THR 110 - QD1 LEU 95 far 0 60 0 - 7.2-11.0 HG12 ILE 136 - QD1 LEU 95 far 0 95 0 - 7.8-14.3 QG2 THR 110 - HG LEU 42 far 0 59 0 - 9.2-12.8 HB2 LEU 39 - QD1 LEU 95 far 0 76 0 - 9.8-13.8 HG12 ILE 136 - HG LEU 42 far 0 93 0 - 10.0-16.0 Violated in 3 structures by 0.02 A. Peak 10117 from cnoeabs.peaks (1.28, 0.82, 26.88 ppm; 4.29 A): 2 out of 15 assignments used, quality = 0.88: QB ALA 104 + QD1 LEU 95 OK 71 100 95 75 4.5-5.8 9197/9074=44...(14) HB3 LEU 97 + QD1 LEU 95 OK 59 71 85 98 1.5-8.6 9088/7129=41...(38) HG3 LYS 24 - QD1 LEU 95 far 8 78 10 - 4.5-13.0 QG2 THR 99 - QD1 LEU 95 far 0 76 0 - 5.9-9.1 HG12 ILE 83 - QD1 LEU 95 far 0 76 0 - 6.0-13.1 HG LEU 87 - QD1 LEU 95 far 0 85 0 - 6.2-12.3 HG LEU 79 - QD1 LEU 95 far 0 68 0 - 7.1-12.9 HG12 ILE 58 - QD1 LEU 95 far 0 100 0 - 7.6-13.4 QG2 THR 102 - QD1 LEU 95 far 0 93 0 - 7.7-10.8 HG13 ILE 58 - QD1 LEU 95 far 0 99 0 - 7.9-14.0 HG3 LYS 24 - HG LEU 42 far 0 77 0 - 8.7-19.6 HG2 LYS 61 - QD1 LEU 95 far 0 89 0 - 8.8-16.3 HG3 LYS 61 - QD1 LEU 95 far 0 76 0 - 9.3-15.3 HB2 LEU 132 - QD1 LEU 95 far 0 81 0 - 9.8-16.0 HG LEU 79 - HG LEU 42 far 0 67 0 - 9.8-13.4 Violated in 3 structures by 0.08 A. Peak 10118 from cnoeabs.peaks (7.65, 0.82, 26.88 ppm; 4.88 A): 3 out of 7 assignments used, quality = 1.00: H LEU 97 + QD1 LEU 95 OK 100 100 100 100 1.5-5.7 7149/7129=82...(26) H LYS 93 + QD1 LEU 95 OK 61 65 95 99 3.6-6.4 3.6/9067=80, 4.4/9074=37...(22) H LEU 66 + QD1 LEU 95 OK 32 97 40 83 5.0-8.4 11441/2.1=63...(9) H LEU 66 - HG LEU 42 far 5 96 5 - 6.4-11.6 H VAL 82 - QD1 LEU 95 far 0 89 0 - 6.4-12.3 H GLU 122 - HG LEU 42 far 0 94 0 - 7.1-10.2 H GLY 50 - HG LEU 42 far 0 99 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 10119 from cnoeabs.peaks (8.08, 0.82, 26.88 ppm; 5.69 A): 1 out of 2 assignments used, quality = 1.00: H ASN 96 + QD1 LEU 95 OK 100 100 100 100 1.6-4.7 7129=100, 7127/2.1=99...(29) H ASP 16 - QD1 LEU 95 far 0 95 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 10120 from cnoeabs.peaks (0.78, 3.11, 37.09 ppm; 5.81 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 95 + HB3 ASN 96 OK 99 99 100 100 1.2-6.6 9938/7132=80...(17) QD2 LEU 72 - HB3 ASN 96 poor 18 78 35 67 5.5-10.9 7128/3181=29...(8) QG2 VAL 73 - HB3 ASN 96 far 9 63 15 - 5.8-13.2 QD1 LEU 72 - HB3 ASN 96 far 7 68 10 - 7.0-10.7 QD1 LEU 79 - HB3 ASN 96 far 0 100 0 - 8.2-16.8 QG2 THR 74 - HB3 ASN 96 far 0 100 0 - 8.7-17.2 Violated in 9 structures by 0.17 A. Peak 10121 from cnoeabs.peaks (0.77, 2.74, 37.09 ppm; 5.43 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 1.6-6.3 3.9/10123=78...(17) QD2 LEU 72 - HB2 ASN 96 poor 16 96 25 66 6.1-9.7 7128/7131=28...(8) QD1 LEU 108 - HB2 ASN 96 poor 13 65 20 - 2.0-11.2 QG2 VAL 73 - HB2 ASN 96 far 9 87 10 - 5.9-13.1 QD1 LEU 72 - HB2 ASN 96 far 5 90 5 - 6.5-10.0 QD1 LEU 79 - HB2 ASN 96 far 0 99 0 - 7.3-17.1 QG2 THR 74 - HB2 ASN 96 far 0 97 0 - 9.6-17.2 Violated in 10 structures by 0.24 A. Peak 10122 from cnoeabs.peaks (4.24, 3.11, 37.09 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.61: HA LEU 95 + HB3 ASN 96 OK 50 60 85 98 4.1-6.3 10123/1.8=74...(10) HB THR 92 + HB3 ASN 96 OK 21 100 25 85 2.5-8.3 9099/3187=50...(13) HA LYS 93 - HB3 ASN 96 far 7 71 10 - 4.2-7.1 HB THR 99 - HB3 ASN 96 far 0 76 0 - 6.8-10.9 HA THR 102 - HB3 ASN 96 far 0 63 0 - 8.3-17.1 HB THR 102 - HB3 ASN 96 far 0 97 0 - 9.5-17.9 Violated in 17 structures by 0.48 A. Peak 10123 from cnoeabs.peaks (4.25, 2.74, 37.09 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.51: HA LEU 95 + HB2 ASN 96 OK 51 65 80 98 4.0-6.0 3.6/7131=69...(10) HB THR 92 - HB2 ASN 96 poor 20 100 20 - 3.9-8.7 HA LYS 93 - HB2 ASN 96 poor 16 65 25 - 4.4-7.4 HB THR 99 - HB2 ASN 96 far 0 81 0 - 6.6-11.4 Violated in 15 structures by 0.59 A. Peak 10128 from cnoeabs.peaks (1.15, 1.60, 41.43 ppm; 3.78 A): 2 out of 11 assignments used, quality = 0.96: QG2 THR 92 + HB2 LEU 97 OK 95 100 95 100 2.6-6.2 9130/3.2=49...(50) HG LEU 64 + HB2 LEU 97 OK 23 93 25 100 4.0-10.2 2.1/3200=31...(58) QD1 LEU 69 - HB2 LEU 79 far 10 64 15 - 4.6-9.2 QD1 LEU 69 - HB2 LEU 97 far 9 93 10 - 4.8-10.1 HG2 LYS 76 - HB2 LEU 79 far 0 67 0 - 6.7-9.6 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 7.2-10.8 QD1 LEU 26 - HB2 LEU 97 far 0 65 0 - 8.0-12.7 HB2 LEU 72 - HB2 LEU 97 far 0 93 0 - 8.6-12.3 QG2 THR 18 - HB2 LEU 97 far 0 95 0 - 8.7-20.1 QD1 LEU 26 - HB2 LEU 79 far 0 41 0 - 9.4-13.4 QG2 THR 92 - HB2 LEU 79 far 0 74 0 - 9.9-12.3 Violated in 14 structures by 0.43 A. Peak 10129 from cnoeabs.peaks (1.17, 1.26, 41.43 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.98: QG2 THR 92 + HB3 LEU 97 OK 97 97 100 100 2.1-5.3 10104/1.8=67...(47) HG LEU 64 + HB3 LEU 97 OK 39 65 60 100 3.0-10.5 2.1/3207=35, 3.0/3204=29...(55) HB3 LEU 108 - HB3 LEU 97 poor 18 81 35 63 3.4-11.1 ~3513=11, ~3513=10...(19) QD1 LEU 69 - HB3 LEU 97 poor 10 100 25 41 3.9-10.2 9089/9088=8, 9893/3206=8...(12) QD1 LEU 26 - HB3 LEU 97 far 0 93 0 - 7.5-13.4 QG2 THR 18 - HB3 LEU 97 far 0 68 0 - 8.2-20.7 HB2 LEU 72 - HB3 LEU 97 far 0 100 0 - 8.3-11.8 Violated in 4 structures by 0.12 A. Peak 10130 from cnoeabs.peaks (2.00, 0.85, 22.50 ppm; 3.34 A): 3 out of 12 assignments used, quality = 0.98: QE MET 59 + QD2 LEU 97 OK 82 99 90 91 1.7-6.3 9129/2.1=42...(29) QE MET 59 + QD1 LEU 64 OK 70 79 95 92 1.7-5.2 10409/2.1=42...(28) HB2 GLN 111 + QD1 LEU 64 OK 58 82 75 94 2.6-5.9 9880/2.1=28, ~8373=24...(19) QE MET 11 - QD2 LEU 97 far 15 99 15 - 3.5-10.8 QE MET 11 - QD1 LEU 64 far 4 80 5 - 4.6-12.8 HB2 GLN 111 - QD2 LEU 97 far 0 100 0 - 5.4-11.8 HB VAL 63 - QD1 LEU 64 far 0 80 0 - 5.5-7.9 QE MET 113 - QD1 LEU 64 far 0 81 0 - 6.4-10.1 HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.9-11.3 HB3 GLU 90 - QD2 LEU 97 far 0 98 0 - 7.6-11.1 QE MET 113 - QD2 LEU 97 far 0 100 0 - 8.8-14.8 HB3 GLU 90 - QD1 LEU 64 far 0 78 0 - 9.0-11.8 Violated in 2 structures by 0.02 A. Peak 10131 from cnoeabs.peaks (1.90, 0.85, 22.50 ppm; 3.28 A): 5 out of 26 assignments used, quality = 0.98: HB2 MET 59 + QD2 LEU 97 OK 61 85 80 90 1.3-6.2 4.8/11586=28...(29) HB3 GLN 111 + QD1 LEU 64 OK 61 82 80 93 2.6-6.1 ~8373=23, ~8373=22...(20) HB3 LEU 69 + QD1 LEU 64 OK 52 81 70 92 2.0-5.9 ~10625=26, ~8478=22...(27) HB ILE 101 + QD2 LEU 97 OK 51 100 60 85 1.7-8.6 ~10179=21, 3.2/3222=14...(32) HB2 MET 59 + QD1 LEU 64 OK 48 63 85 90 2.1-5.6 1.8/10627=23, ~10988=17...(26) HG3 PRO 12 - QD2 LEU 97 poor 15 76 20 - 3.9-14.4 HB3 LYS 93 - QD2 LEU 97 far 15 98 15 - 3.7-7.5 HG2 PRO 12 - QD2 LEU 97 far 7 68 10 - 4.5-12.9 HB2 LYS 24 - QD1 LEU 64 far 4 82 5 - 2.6-12.5 HB2 GLN 62 - QD2 LEU 97 far 3 68 5 - 4.2-9.0 HB3 ARG 89 - QD2 LEU 97 far 0 100 0 - 4.9-8.8 HB2 LYS 24 - QD2 LEU 97 far 0 100 0 - 5.4-14.7 HB2 GLN 62 - QD1 LEU 64 far 0 49 0 - 5.6-9.4 HB3 LEU 69 - QD2 LEU 97 far 0 100 0 - 5.7-12.0 HB ILE 101 - QD1 LEU 64 far 0 82 0 - 5.7-10.3 HG3 PRO 12 - QD1 LEU 64 far 0 55 0 - 5.9-15.5 HB3 GLN 111 - QD2 LEU 97 far 0 100 0 - 6.0-12.5 QE MET 68 - QD1 LEU 64 far 0 79 0 - 6.1-8.1 HG2 PRO 12 - QD1 LEU 64 far 0 49 0 - 6.8-14.4 HG13 ILE 83 - QD1 LEU 64 far 0 72 0 - 7.1-11.3 HB3 LYS 93 - QD1 LEU 64 far 0 78 0 - 7.2-9.1 QE MET 68 - QD2 LEU 97 far 0 99 0 - 7.8-10.4 HB2 LYS 86 - QD2 LEU 97 far 0 90 0 - 7.8-12.0 HB3 ARG 89 - QD1 LEU 64 far 0 82 0 - 7.8-12.4 HB2 LYS 86 - QD1 LEU 64 far 0 68 0 - 8.8-14.9 HG13 ILE 83 - QD2 LEU 97 far 0 93 0 - 9.5-13.5 Violated in 2 structures by 0.02 A. Peak 10132 from cnoeabs.peaks (1.88, 0.88, 26.03 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.63: HB3 LYS 93 + QD1 LEU 97 OK 50 99 60 85 2.9-7.5 10093/10136=29...(16) HB ILE 101 + QD1 LEU 97 OK 26 89 30 96 1.6-10.1 ~10179=34, ~10130=20...(38) HG LEU 69 - QD1 LEU 97 poor 18 73 25 - 4.4-10.6 HB3 ARG 89 - QD1 LEU 97 far 9 90 10 - 3.7-9.0 HB3 LEU 69 - QD1 LEU 97 poor 8 81 30 32 3.5-10.7 3.0/10963=11, 3.2/9130=5...(12) HB2 LYS 24 - QD1 LEU 97 far 5 90 5 - 3.0-13.2 HB3 GLN 111 - QD1 LEU 97 far 0 93 0 - 5.6-11.9 HB3 GLU 28 - QD1 LEU 97 far 0 65 0 - 5.9-13.2 QE MET 68 - QD1 LEU 97 far 0 76 0 - 6.0-9.8 HB3 LYS 76 - QD1 LEU 97 far 0 68 0 - 9.0-14.3 Violated in 14 structures by 0.69 A. Peak 10133 from cnoeabs.peaks (8.08, 0.88, 26.03 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: H ASN 96 + QD1 LEU 97 OK 100 100 100 100 1.9-5.5 7149/4.8=79, 9088/3.2=76...(23) H ASP 16 - QD1 LEU 97 far 0 92 0 - 7.8-15.6 Violated in 1 structures by 0.00 A. Peak 10134 from cnoeabs.peaks (8.24, 0.88, 26.03 ppm; 6.33 A): 1 out of 4 assignments used, quality = 0.86: H ALA 105 + QD1 LEU 97 OK 86 87 100 99 3.9-7.8 2.9/9220=89...(16) H THR 102 - QD1 LEU 97 poor 17 99 30 59 5.0-11.1 4.3/10132=27...(12) H MET 11 - QD1 LEU 97 far 9 60 15 - 6.6-17.0 H THR 74 - QD1 LEU 97 far 0 92 0 - 9.5-13.6 Violated in 7 structures by 0.21 A. Peak 10136 from cnoeabs.peaks (8.68, 0.88, 26.03 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: H THR 92 + QD1 LEU 97 OK 100 100 100 100 3.2-6.6 2.9/9116=95...(32) H ILE 56 - QD1 LEU 97 far 0 89 0 - 9.7-15.0 Violated in 1 structures by 0.06 A. Peak 10137 from cnoeabs.peaks (7.54, 0.85, 22.50 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.87: H LEU 95 + QD2 LEU 97 OK 74 100 75 99 3.9-7.3 10140/2.1=55...(19) H LEU 95 + QD1 LEU 64 OK 48 82 70 83 4.0-6.8 9098/7159=25...(17) H ILE 91 - QD1 LEU 64 far 0 78 0 - 6.0-9.8 H ILE 91 - QD2 LEU 97 far 0 98 0 - 6.2-8.4 H TRP 88 - QD1 LEU 64 far 0 82 0 - 6.9-12.1 H TRP 88 - QD2 LEU 97 far 0 100 0 - 7.4-9.9 HD21 ASN 54 - QD1 LEU 64 far 0 68 0 - 9.3-16.4 H LYS 86 - QD1 LEU 64 far 0 68 0 - 9.8-14.5 Violated in 16 structures by 0.52 A. Peak 10138 from cnoeabs.peaks (8.08, 0.85, 22.50 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: H ASN 96 + QD2 LEU 97 OK 100 100 100 100 2.7-6.4 10133/2.1=78...(20) H ASN 96 + QD1 LEU 64 OK 76 82 95 97 2.8-7.5 7149/7159=34...(20) H ASP 16 - QD1 LEU 64 far 0 65 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 10139 from cnoeabs.peaks (7.81, 1.68, 26.52 ppm; 5.47 A): 2 out of 10 assignments used, quality = 0.98: H TYR 27 + HG LEU 26 OK 88 88 100 100 1.1-4.9 6092=56, 3.9/6083=51...(20) H LEU 26 + HG LEU 26 OK 81 81 100 100 2.1-4.4 5.3=100 H GLY 94 - HG LEU 97 far 5 100 5 - 6.4-9.4 H LEU 26 - HG LEU 97 far 0 95 0 - 8.0-15.6 H THR 110 - HG LEU 97 far 0 98 0 - 8.1-14.5 H ARG 55 - HG LEU 26 far 0 55 0 - 8.6-13.8 H SER 44 - HG LEU 26 far 0 90 0 - 9.3-14.1 H TYR 27 - HG LEU 97 far 0 99 0 - 9.6-17.8 H GLY 94 - HG LEU 26 far 0 90 0 - 9.6-14.9 H TRP 17 - HG LEU 26 far 0 60 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 10140 from cnoeabs.peaks (7.54, 1.68, 26.52 ppm; 5.25 A): 1 out of 4 assignments used, quality = 0.49: H LEU 95 + HG LEU 97 OK 49 100 50 99 5.6-8.4 9098/5.3=60, 9103/2.1=60...(18) H ILE 91 - HG LEU 97 far 5 95 5 - 6.7-11.0 H LEU 95 - HG LEU 26 far 0 89 0 - 7.3-12.6 H TRP 88 - HG LEU 97 far 0 99 0 - 8.1-12.6 Violated in 20 structures by 1.71 A. Peak 10142 from cnoeabs.peaks (1.49, 2.06, 27.30 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 100 100 100 100 1.6-4.4 9141/2.3=55, ~9175=53...(49) HG13 ILE 101 + HG2 PRO 98 OK 87 87 100 100 1.5-3.8 9141/2.3=55, ~9175=53...(49) HG3 PRO 57 - HG3 PRO 98 far 3 60 5 - 5.6-11.2 HG3 PRO 57 - HG2 PRO 98 far 0 46 0 - 6.7-11.2 Violated in 0 structures by 0.00 A. Peak 10143 from cnoeabs.peaks (1.61, 2.06, 27.30 ppm; 5.00 A): 4 out of 12 assignments used, quality = 1.00: HB2 LEU 97 + HG3 PRO 98 OK 89 99 90 100 3.3-6.7 9110/2.3=78, ~9108=68...(57) HB2 LEU 97 + HG2 PRO 98 OK 84 84 100 100 3.2-6.5 9110/2.3=78, ~9108=68...(57) HB3 LEU 64 + HG3 PRO 98 OK 73 100 75 98 4.2-8.8 9131/2.3=86, 9134/2.3=41...(16) HB3 LEU 64 + HG2 PRO 98 OK 51 86 60 98 5.4-9.0 9131/2.3=86, 9134/2.3=41...(16) HD2 LYS 61 - HG3 PRO 98 poor 11 85 45 29 5.7-10.1 8325/8327=10, 6.2/6566=9...(4) HD3 LYS 61 - HG2 PRO 98 far 10 68 15 - 3.6-9.6 HD2 LYS 61 - HG2 PRO 98 far 10 68 15 - 4.1-8.8 HD2 LYS 24 - HG3 PRO 98 far 9 90 10 - 5.1-19.5 HD3 LYS 61 - HG3 PRO 98 poor 7 85 30 27 5.1-9.9 8325/8327=9, 6.2/6566=9...(4) HG LEU 108 - HG2 PRO 98 far 4 86 5 - 6.3-11.5 HD2 LYS 24 - HG2 PRO 98 far 4 73 5 - 5.0-18.9 HG LEU 108 - HG3 PRO 98 far 0 100 0 - 6.8-11.7 Violated in 2 structures by 0.02 A. Peak 10144 from cnoeabs.peaks (8.20, 2.35, 32.00 ppm; 6.42 A): 0 out of 1 assignment used, quality = 0.00: H MET 11 - HB2 PRO 98 far 10 100 10 - 3.8-22.4 Violated in 18 structures by 5.21 A. Peak 10145 from cnoeabs.peaks (7.72, 2.35, 32.00 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.99: H SER 100 + HB2 PRO 98 OK 99 100 100 99 2.3-5.2 9167=75, 4.6/3265=55...(11) H GLN 62 + HB2 PRO 98 OK 22 100 30 73 5.5-8.6 8315/10529=31...(11) H PHE 106 - HB2 PRO 98 far 0 57 0 - 7.7-12.8 H GLU 90 - HB2 PRO 98 far 0 60 0 - 8.7-13.9 Violated in 1 structures by 0.00 A. Peak 10146 from cnoeabs.peaks (7.42, 2.35, 32.00 ppm; 6.11 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + HB2 PRO 98 OK 99 99 100 100 2.0-5.6 7191/9141=85...(10) Violated in 0 structures by 0.00 A. Peak 10147 from cnoeabs.peaks (8.29, 2.06, 27.30 ppm; 4.96 A): 2 out of 8 assignments used, quality = 0.87: H THR 99 + HG3 PRO 98 OK 71 73 100 97 1.9-5.8 7163/2.3=56, 7162/3.8=47...(14) H THR 99 + HG2 PRO 98 OK 55 57 100 97 2.5-5.8 7163/2.3=56, 7162/3.8=47...(14) H LEU 64 - HG3 PRO 98 far 15 100 15 - 6.3-9.1 H LEU 64 - HG2 PRO 98 far 4 87 5 - 6.4-9.1 H GLN 25 - HG2 PRO 98 far 0 75 0 - 7.6-18.1 H GLN 25 - HG3 PRO 98 far 0 92 0 - 7.7-18.1 H THR 18 - HG2 PRO 98 far 0 78 0 - 8.1-18.5 H THR 18 - HG3 PRO 98 far 0 95 0 - 9.1-18.7 Violated in 0 structures by 0.00 A. Peak 10148 from cnoeabs.peaks (8.25, 4.24, 67.71 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.63: H ALA 105 + HB THR 92 OK 63 99 65 98 4.6-7.6 ~9011=62, 9208=53...(12) H THR 102 - HB THR 92 far 5 100 5 - 6.5-11.5 H GLN 25 - HB THR 92 far 0 65 0 - 7.4-15.5 Violated in 18 structures by 1.19 A. Peak 10149 from cnoeabs.peaks (7.72, 4.27, 68.69 ppm; 5.53 A): 1 out of 3 assignments used, quality = 1.00: H SER 100 + HB THR 99 OK 100 100 100 100 3.3-4.6 4.4=100 H PHE 106 - HB THR 99 far 3 65 5 - 6.7-14.2 H GLN 62 - HB THR 99 far 0 99 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 10150 from cnoeabs.peaks (7.72, 1.26, 21.65 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H SER 100 + QG2 THR 99 OK 100 100 100 100 1.9-3.5 4.0=100 H GLN 62 - QG2 THR 99 far 0 99 0 - 6.6-10.4 H PHE 106 - QG2 THR 99 far 0 65 0 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 10152 from cnoeabs.peaks (7.43, 4.10, 62.91 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H ILE 101 + HA THR 99 OK 100 100 100 100 3.4-4.8 10175=83, 7181/3.6=66...(12) Violated in 2 structures by 0.00 A. Peak 10153 from cnoeabs.peaks (7.42, 1.26, 21.65 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + QG2 THR 99 OK 99 99 100 100 3.8-5.1 10175/3.2=93...(11) Violated in 0 structures by 0.00 A. Peak 10154 from cnoeabs.peaks (7.61, 1.26, 21.65 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.97: H LYS 93 + QG2 THR 99 OK 97 98 100 99 4.3-7.4 7089/9152=48...(16) HD22 ASN 96 - QG2 THR 99 poor 17 97 45 39 5.2-10.6 3.5/10115=38 Violated in 9 structures by 0.40 A. Peak 10156 from cnoeabs.peaks (8.27, 3.83, 62.85 ppm; 6.57 A): 1 out of 2 assignments used, quality = 0.48: H THR 102 + HB2 SER 100 OK 48 60 95 85 6.2-8.4 4.6/7185=48, 4.1/9165=37...(8) H ALA 105 - HB2 SER 100 far 9 87 10 - 8.0-12.2 Violated in 17 structures by 0.55 A. Peak 10157 from cnoeabs.peaks (3.23, 1.26, 21.65 ppm; 6.44 A): 2 out of 2 assignments used, quality = 0.97: HD3 ARG 89 + QG2 THR 99 OK 86 100 95 90 4.1-10.4 3.0/9154=55, 5.5/8949=49...(5) HD2 ARG 89 + QG2 THR 99 OK 77 90 95 90 2.9-9.4 3.0/9154=55, 5.5/8949=49...(5) Violated in 3 structures by 0.13 A. Peak 10158 from cnoeabs.peaks (2.92, 1.26, 21.65 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.63: HE3 LYS 93 + QG2 THR 99 OK 45 85 55 96 3.5-11.3 5.1/9152=47, 3.0/9154=45...(10) HE2 LYS 93 + QG2 THR 99 OK 32 60 55 96 3.8-11.5 5.1/9152=47, 3.0/9154=45...(10) HE2 LYS 61 - QG2 THR 99 far 9 93 10 - 5.8-13.9 HE3 LYS 61 - QG2 THR 99 far 5 93 5 - 7.2-14.3 HB2 HIS 14 - QG2 THR 99 far 0 100 0 - 9.6-17.9 Violated in 9 structures by 1.09 A. Peak 10159 from cnoeabs.peaks (3.99, 1.26, 21.65 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.65: HB3 SER 100 + QG2 THR 99 OK 65 71 100 91 3.0-3.9 1.8/10119=64...(6) HB THR 107 - QG2 THR 99 far 0 57 0 - 8.0-11.3 HB2 SER 103 - QG2 THR 99 far 0 71 0 - 8.2-12.7 HB3 SER 103 - QG2 THR 99 far 0 73 0 - 8.2-12.7 HA LEU 69 - QG2 THR 99 far 0 97 0 - 9.2-13.3 HA PHE 106 - QG2 THR 99 far 0 63 0 - 9.7-14.5 Violated in 10 structures by 0.05 A. Peak 10160 from cnoeabs.peaks (3.82, 1.26, 21.65 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 100 + QG2 THR 99 OK 91 92 100 100 2.4-4.4 1.8/10118=94...(7) HA ALA 104 - QG2 THR 99 far 0 73 0 - 6.2-9.6 Violated in 2 structures by 0.01 A. Peak 10161 from cnoeabs.peaks (3.84, 4.10, 62.91 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.68: HA ALA 104 + HA THR 99 OK 46 100 60 77 4.3-9.7 10084/10163=38...(10) HB2 SER 100 + HA THR 99 OK 40 100 40 100 5.1-6.4 10119/3301=70...(16) HA3 GLY 50 - HA PRO 52 far 0 85 0 - 6.1-7.3 HD2 PRO 118 - HA PRO 52 far 0 94 0 - 7.8-12.0 Violated in 20 structures by 0.70 A. Peak 10162 from cnoeabs.peaks (1.16, 4.27, 68.69 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.86: QG2 THR 92 + HB THR 99 OK 86 100 90 95 3.2-8.3 10163/3296=74...(17) QG2 THR 18 - HB THR 99 far 0 90 0 - 7.4-21.4 QD1 LEU 69 - HB THR 99 far 0 97 0 - 8.2-13.2 HB2 LEU 72 - HB THR 99 far 0 97 0 - 8.3-13.1 HG LEU 64 - HB THR 99 far 0 89 0 - 9.9-13.5 Violated in 14 structures by 0.66 A. Peak 10163 from cnoeabs.peaks (1.15, 4.10, 62.91 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.83: QG2 THR 92 + HA THR 99 OK 83 100 90 92 2.2-6.9 10162/3296=59...(15) QD1 LEU 69 - HA THR 99 far 0 93 0 - 7.5-12.6 HG LEU 64 - HA THR 99 far 0 93 0 - 8.8-12.7 HB2 LEU 72 - HA THR 99 far 0 93 0 - 9.2-13.2 QG2 THR 18 - HA THR 99 far 0 95 0 - 9.3-21.7 Violated in 5 structures by 0.32 A. Peak 10164 from cnoeabs.peaks (1.47, 1.26, 21.65 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 101 - QG2 THR 99 far 4 73 5 - 4.5-7.4 HG3 LYS 86 - QG2 THR 99 far 0 100 0 - 9.5-16.8 Violated in 20 structures by 2.77 A. Peak 10166 from cnoeabs.peaks (7.43, 4.01, 62.85 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: H ILE 101 + HB3 SER 100 OK 100 100 100 100 2.9-4.7 4.5=100 HD22 ASN 84 - HB3 SER 138 poor 19 80 40 59 3.5-8.9 8845/9721=30...(5) HD22 ASN 84 - HB2 SER 138 poor 8 80 30 35 3.7-10.1 8843/4585=20...(4) H ILE 101 - HB2 SER 103 far 0 76 0 - 6.8-10.1 H ILE 101 - HA VAL 63 far 0 78 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 10169 from cnoeabs.peaks (2.96, 4.03, 62.73 ppm; 4.69 A): 1 out of 13 assignments used, quality = 0.66: HB2 PHE 106 + HB2 SER 103 OK 66 66 100 100 1.8-3.0 10146/1.8=85...(16) HB2 HIS 14 - HA VAL 63 far 3 60 5 - 5.9-12.4 HB3 TYR 27 - HA VAL 63 far 0 92 0 - 6.4-11.9 HE2 LYS 61 - HB3 SER 100 far 0 60 0 - 6.6-18.0 HE3 LYS 93 - HB3 SER 100 far 0 68 0 - 6.6-17.9 HE2 LYS 93 - HB3 SER 100 far 0 78 0 - 6.8-18.2 HE3 LYS 61 - HB3 SER 100 far 0 60 0 - 7.3-17.1 HE3 LYS 93 - HA VAL 63 far 0 93 0 - 7.7-17.7 HE2 LYS 61 - HA VAL 63 far 0 85 0 - 8.1-12.3 HE3 LYS 61 - HA VAL 63 far 0 85 0 - 8.2-11.7 HB2 HIS 14 - HB3 SER 100 far 0 40 0 - 8.3-23.4 HB2 HIS 14 - HB2 SER 103 far 0 33 0 - 9.2-22.2 HE2 LYS 93 - HA VAL 63 far 0 100 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 10170 from cnoeabs.peaks (3.13, 4.03, 62.73 ppm; 4.77 A): 1 out of 12 assignments used, quality = 0.65: HB3 PHE 106 + HB2 SER 103 OK 65 65 100 100 3.5-4.3 10145/1.8=92...(15) HB3 ASN 96 - HA VAL 63 far 14 90 15 - 5.6-12.1 HD3 ARG 145 - HB2 SER 103 poor 12 61 20 - 5.6-22.8 HD2 ARG 145 - HB2 SER 103 poor 12 60 20 - 4.1-22.1 HA ALA 105 - HB2 SER 103 far 8 51 15 - 5.6-7.9 HB2 TRP 17 - HA VAL 63 far 7 65 10 - 4.8-15.0 HD2 ARG 109 - HB2 SER 103 far 0 57 0 - 7.4-11.4 HB3 HIS 10 - HB2 SER 103 far 0 36 0 - 7.4-29.0 HB3 ASN 96 - HB2 SER 103 far 0 54 0 - 7.4-17.7 HB3 HIS 10 - HB3 SER 100 far 0 44 0 - 7.6-30.0 HB2 TRP 17 - HB3 SER 100 far 0 44 0 - 8.7-22.6 HD2 ARG 145 - HA VAL 63 far 0 97 0 - 9.8-29.0 Violated in 0 structures by 0.00 A. Peak 10171 from cnoeabs.peaks (7.65, 0.89, 13.44 ppm; 6.08 A): 1 out of 3 assignments used, quality = 1.00: H LEU 97 + QD1 ILE 101 OK 100 100 100 100 3.1-7.3 9100/9173=92...(18) H LYS 93 - QD1 ILE 101 poor 10 71 30 49 3.8-10.8 10103/9155=14...(9) H LEU 66 - QD1 ILE 101 far 0 99 0 - 9.4-12.4 Violated in 12 structures by 0.46 A. Peak 10172 from cnoeabs.peaks (8.25, 0.89, 13.44 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: H THR 102 + QD1 ILE 101 OK 100 100 100 100 2.6-5.2 3.6/3361=82, 4.6/3360=57...(23) H ALA 105 + QD1 ILE 101 OK 68 99 70 98 4.0-7.1 3.7/10129=55, 9217=40...(17) H GLN 25 - QD1 ILE 101 far 0 65 0 - 7.0-16.5 Violated in 0 structures by 0.00 A. Peak 10173 from cnoeabs.peaks (8.25, 1.23, 26.96 ppm; 5.01 A): 2 out of 5 assignments used, quality = 0.99: H THR 102 + HG12 ILE 101 OK 99 99 100 100 2.0-5.2 3.6/3324=86, 4.1/3340=68...(12) H ALA 105 + HG12 ILE 101 OK 35 100 45 78 4.3-8.8 9217/2.1=37, 9217/3.2=27...(8) H GLY 125 - HD3 LYS 123 poor 10 50 20 - 5.4-10.0 H LEU 39 - HD3 LYS 123 far 0 54 0 - 7.5-14.4 H GLN 25 - HG12 ILE 101 far 0 76 0 - 8.3-20.5 Violated in 0 structures by 0.00 A. Peak 10174 from cnoeabs.peaks (8.46, 1.23, 26.96 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.69: H LYS 123 + HD3 LYS 123 OK 69 69 100 100 2.8-5.4 7535=90, 4151/1.8=88...(25) H GLY 15 - HG12 ILE 101 far 0 100 0 - 9.0-16.6 Violated in 1 structures by 0.02 A. Peak 10176 from cnoeabs.peaks (1.28, 1.90, 37.21 ppm; 3.28 A): 2 out of 9 assignments used, quality = 0.95: QB ALA 104 + HB ILE 101 OK 90 100 90 100 1.8-5.5 9199=76, 10198/3.0=48...(27) QG2 THR 102 + HB ILE 101 OK 54 97 75 74 2.6-5.9 9191/2.1=21, 9191/3.2=16...(12) HB3 LEU 97 - HB ILE 101 far 8 81 10 - 3.6-9.3 QG2 THR 99 - HB ILE 101 far 0 85 0 - 5.5-8.0 HG3 LYS 24 - HB ILE 101 far 0 68 0 - 7.4-21.5 HG2 LYS 61 - HB ILE 101 far 0 95 0 - 7.9-12.9 HG3 LYS 61 - HB ILE 101 far 0 85 0 - 8.1-12.2 HG12 ILE 58 - HB ILE 101 far 0 99 0 - 9.0-13.6 HG13 ILE 58 - HB ILE 101 far 0 96 0 - 9.5-13.9 Violated in 4 structures by 0.03 A. Peak 10177 from cnoeabs.peaks (1.32, 0.89, 13.44 ppm; 2.82 A): 1 out of 4 assignments used, quality = 0.59: QB ALA 60 + QD1 ILE 101 OK 59 83 75 95 1.7-5.2 8319=37, 9145/9175=27...(26) HG3 LYS 24 - QD1 ILE 101 far 5 93 5 - 4.1-16.8 HG13 ILE 58 - QD1 ILE 101 far 0 63 0 - 7.0-11.6 HD3 LYS 76 - QD1 ILE 101 far 0 65 0 - 9.7-16.9 Violated in 17 structures by 0.85 A. Peak 10178 from cnoeabs.peaks (1.62, 0.89, 13.44 ppm; 3.43 A): 1 out of 9 assignments used, quality = 0.85: HB2 LEU 97 + QD1 ILE 101 OK 85 92 95 97 3.0-6.9 3.0/10179=48...(42) HB3 LEU 64 - QD1 ILE 101 poor 17 100 25 68 3.9-6.6 9131/9175=39...(15) HB2 PRO 57 - QD1 ILE 101 poor 12 60 20 - 4.0-9.6 HG LEU 108 - QD1 ILE 101 far 9 95 10 - 4.1-8.7 HD3 LYS 93 - QD1 ILE 101 far 6 57 10 - 3.9-13.5 HD2 LYS 24 - QD1 ILE 101 far 5 99 5 - 4.5-16.4 HD2 LYS 61 - QD1 ILE 101 far 0 65 0 - 5.6-9.2 HD3 LYS 61 - QD1 ILE 101 far 0 65 0 - 5.7-10.6 HB2 LEU 87 - QD1 ILE 101 far 0 100 0 - 9.9-15.2 Violated in 17 structures by 0.83 A. Peak 10179 from cnoeabs.peaks (1.70, 0.89, 13.44 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.68: HG LEU 97 + QD1 ILE 101 OK 68 85 85 94 1.9-8.4 3.0/10178=51...(34) HG3 ARG 89 - QD1 ILE 101 poor 16 78 20 - 4.0-10.9 HB ILE 58 - QD1 ILE 101 far 5 100 5 - 5.1-9.8 HD2 LYS 93 - QD1 ILE 101 far 4 71 5 - 5.1-14.4 HB3 LEU 95 - QD1 ILE 101 far 0 100 0 - 6.2-10.3 HB3 ARG 109 - QD1 ILE 101 far 0 85 0 - 7.8-10.4 HG LEU 26 - QD1 ILE 101 far 0 93 0 - 8.7-15.9 Violated in 13 structures by 0.85 A. Peak 10180 from cnoeabs.peaks (2.04, 1.49, 26.96 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG13 ILE 101 OK 97 97 100 100 1.5-3.8 9180/2.1=49, 2.3/9141=43...(49) HG3 PRO 98 + HG13 ILE 101 OK 78 78 100 100 1.6-4.4 2.3/9141=43, ~9175=43...(48) Violated in 0 structures by 0.00 A. Peak 10181 from cnoeabs.peaks (1.30, 0.88, 17.37 ppm; 2.76 A): 2 out of 10 assignments used, quality = 0.91: QB ALA 104 + QG2 ILE 101 OK 88 92 100 95 1.7-4.1 9199/2.1=31...(30) QG2 THR 102 + QG2 ILE 101 OK 27 63 65 66 1.9-4.7 10127/2.1=16...(13) HG12 ILE 58 - QG2 ILE 56 poor 9 44 20 - 1.9-6.2 HG13 ILE 58 - QG2 ILE 56 far 5 47 10 - 3.3-7.0 HG3 LYS 24 - QG2 ILE 56 far 2 46 5 - 4.2-11.1 HG3 LYS 24 - QG2 ILE 101 far 0 99 0 - 5.0-18.6 HG12 ILE 58 - QG2 ILE 101 far 0 97 0 - 6.9-10.6 HG13 ILE 58 - QG2 ILE 101 far 0 99 0 - 7.1-11.0 QB ALA 104 - QG2 ILE 56 far 0 40 0 - 7.5-9.1 QG2 THR 102 - QG2 ILE 56 far 0 24 0 - 7.6-12.6 Violated in 7 structures by 0.30 A. Peak 10182 from cnoeabs.peaks (2.32, 1.49, 26.96 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.73: HB2 PRO 98 + HG13 ILE 101 OK 73 73 100 100 1.4-4.9 3.0/9171=67...(42) Violated in 0 structures by 0.00 A. Peak 10183 from cnoeabs.peaks (3.44, 1.49, 26.96 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.95: HD2 PRO 98 + HG13 ILE 101 OK 95 95 100 100 2.0-5.9 9175/2.1=99, 1.8/9171=83...(39) Violated in 2 structures by 0.07 A. Peak 10184 from cnoeabs.peaks (4.53, 1.90, 37.21 ppm; 5.39 A): 3 out of 4 assignments used, quality = 0.90: HA PRO 98 + HB ILE 101 OK 72 90 80 100 4.0-7.4 ~9141=53, ~10182=52...(25) HA MET 59 + HB ILE 101 OK 47 60 80 98 3.8-7.5 10140/2.1=37...(30) HA LEU 97 + HB ILE 101 OK 32 81 40 98 1.4-9.0 ~10178=44, ~10130=44...(24) HA HIS 14 - HB ILE 101 far 0 93 0 - 9.9-17.6 Violated in 7 structures by 0.13 A. Peak 10185 from cnoeabs.peaks (8.00, 4.21, 63.05 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: H ALA 104 + HA THR 102 OK 100 100 100 100 3.8-5.8 3.6/10186=91...(12) Violated in 1 structures by 0.00 A. Peak 10186 from cnoeabs.peaks (4.46, 4.21, 63.05 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.91: HA SER 103 + HA THR 102 OK 91 100 100 92 4.4-4.8 10187/3371=52...(11) Violated in 20 structures by 0.66 A. Peak 10187 from cnoeabs.peaks (4.47, 1.27, 22.25 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.96: HA SER 103 + QG2 THR 102 OK 96 100 100 96 3.4-5.0 10186/3371=74, 10509=67...(7) HA ASP 13 - QG2 THR 102 far 0 76 0 - 7.8-14.4 Violated in 11 structures by 0.08 A. Peak 10189 from cnoeabs.peaks (7.14, 3.96, 62.40 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 106 + HB3 SER 103 OK 100 100 100 100 1.9-4.5 2.5/10145=97...(19) Violated in 0 structures by 0.00 A. Peak 10190 from cnoeabs.peaks (8.47, 1.28, 18.55 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: H GLY 15 - QB ALA 104 far 0 89 0 - 9.6-15.7 Violated in 20 structures by 8.00 A. Peak 10191 from cnoeabs.peaks (8.14, 1.28, 18.55 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.97: H THR 107 + QB ALA 104 OK 97 97 100 100 4.1-4.7 7247/2.1=85...(17) H LEU 87 - QB ALA 104 far 0 78 0 - 7.9-9.7 H HIS 14 - QB ALA 104 far 0 100 0 - 8.5-15.6 Violated in 0 structures by 0.00 A. Peak 10192 from cnoeabs.peaks (7.68, 1.28, 18.55 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.96: H PHE 106 + QB ALA 104 OK 92 92 100 100 3.8-4.7 7230/7227=80...(17) H LEU 97 + QB ALA 104 OK 46 65 75 93 1.8-7.3 11420/9197=44...(15) Violated in 0 structures by 0.00 A. Peak 10193 from cnoeabs.peaks (7.44, 1.28, 18.55 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.99: H ILE 101 + QB ALA 104 OK 99 99 100 100 2.3-4.8 7191/10198=93...(14) Violated in 0 structures by 0.00 A. Peak 10195 from cnoeabs.peaks (7.28, 3.84, 54.97 ppm; 5.76 A): 2 out of 3 assignments used, quality = 0.83: H PHE 67 + HA MET 68 OK 75 76 100 100 5.4-5.9 6664/2.9=93, 6660/3.6=81...(21) QE PHE 106 + HA ALA 104 OK 32 100 55 59 4.4-7.8 6.5/7234=50, 4.4/10823=15 HZ2 TRP 17 - HA ALA 104 far 0 99 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 10196 from cnoeabs.peaks (8.50, 3.11, 55.10 ppm; 5.97 A): 1 out of 2 assignments used, quality = 0.97: H LEU 108 + HA ALA 105 OK 97 97 100 100 3.3-4.6 4.4/9260=79...(15) H GLN 111 - HA ALA 105 far 6 60 10 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 10197 from cnoeabs.peaks (1.99, 3.84, 54.97 ppm; 3.72 A): 1 out of 12 assignments used, quality = 0.95: QE MET 59 + HA ALA 104 OK 95 100 95 100 1.6-5.8 10402=98, 9200/2.1=80...(20) QE MET 11 - HA ALA 104 far 5 97 5 - 3.9-15.6 HB2 LYS 34 - HA MET 68 far 0 48 0 - 6.0-15.4 HB3 GLU 75 - HA MET 68 far 0 74 0 - 6.7-9.9 HB2 GLN 111 - HA ALA 104 far 0 99 0 - 6.7-9.6 HB3 ARG 124 - HA MET 68 far 0 71 0 - 7.4-11.2 QE MET 59 - HA MET 68 far 0 86 0 - 7.6-13.8 HB3 MET 11 - HA ALA 104 far 0 60 0 - 7.8-21.0 QE MET 113 - HA MET 68 far 0 86 0 - 9.2-15.4 HB3 GLU 90 - HA MET 68 far 0 76 0 - 9.4-12.9 HB VAL 63 - HA ALA 104 far 0 100 0 - 9.6-14.3 QE MET 113 - HA ALA 104 far 0 100 0 - 9.6-13.3 Violated in 4 structures by 0.17 A. Peak 10198 from cnoeabs.peaks (1.49, 1.28, 18.55 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.93: HG13 ILE 101 + QB ALA 104 OK 93 100 95 98 1.8-5.0 3.0/9199=44...(24) HG3 PRO 57 - QB ALA 104 far 0 57 0 - 6.6-9.7 HG3 LYS 86 - QB ALA 104 far 0 83 0 - 7.2-10.8 Violated in 12 structures by 0.37 A. Peak 10199 from cnoeabs.peaks (0.88, 3.84, 54.97 ppm; 3.43 A): 3 out of 12 assignments used, quality = 1.00: QD1 ILE 101 + HA ALA 104 OK 99 100 100 99 1.6-4.5 10129/2.1=51, ~10198=36...(29) QG2 ILE 101 + HA ALA 104 OK 80 100 80 100 1.8-5.1 9169=64, 10181/2.1=62...(30) QD1 LEU 97 + HA ALA 104 OK 36 100 40 90 2.6-7.9 9129/10197=34...(23) QD1 LEU 64 - HA ALA 104 poor 15 76 55 36 3.9-8.5 10407/10402=14...(5) QD1 LEU 64 - HA MET 68 far 0 59 0 - 6.4-8.4 QD1 LEU 97 - HA MET 68 far 0 86 0 - 6.7-11.6 QG2 ILE 56 - HA ALA 104 far 0 89 0 - 7.8-10.2 QG2 ILE 56 - HA MET 68 far 0 71 0 - 7.9-12.0 QG1 VAL 63 - HA MET 68 far 0 56 0 - 8.4-11.4 QG1 VAL 63 - HA ALA 104 far 0 73 0 - 9.0-12.3 QG2 ILE 83 - HA ALA 104 far 0 65 0 - 9.8-12.2 QG2 ILE 136 - HA ALA 104 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 10200 from cnoeabs.peaks (0.77, 3.84, 54.97 ppm; 3.64 A): 4 out of 14 assignments used, quality = 0.99: QD2 LEU 72 + HA MET 68 OK 84 85 100 99 2.1-4.9 2142=41, 2141/9874=28...(35) QD1 LEU 108 + HA ALA 104 OK 78 83 95 99 2.6-5.2 10231/2.1=56...(17) QD1 LEU 72 + HA MET 68 OK 69 82 85 100 2.1-5.4 9912/3.7=42, 2.1/2142=37...(35) QD2 LEU 95 + HA MET 68 OK 50 80 65 96 3.4-6.2 9930/3.6=42, 9076/3.7=29...(37) QG2 VAL 73 - HA MET 68 far 0 80 0 - 5.2-7.3 QG2 THR 74 - HA MET 68 far 0 71 0 - 5.8-9.2 QD2 LEU 95 - HA ALA 104 far 0 97 0 - 6.3-10.0 QD2 LEU 126 - HA MET 68 far 0 56 0 - 6.8-10.1 QD1 LEU 79 - HA MET 68 far 0 74 0 - 8.1-11.3 QD1 LEU 108 - HA MET 68 far 0 65 0 - 8.3-10.8 QG2 VAL 73 - HA ALA 104 far 0 97 0 - 8.4-10.2 QD2 LEU 72 - HA ALA 104 far 0 100 0 - 8.7-13.2 QD1 LEU 79 - HA ALA 104 far 0 92 0 - 9.4-12.2 QD1 LEU 72 - HA ALA 104 far 0 98 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 10201 from cnoeabs.peaks (5.01, 1.28, 18.55 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 92 + QB ALA 104 OK 99 99 100 100 1.8-5.1 3.0/9197=95...(12) Violated in 7 structures by 0.08 A. Peak 10202 from cnoeabs.peaks (3.31, 3.11, 55.10 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HA ALA 105 OK 99 99 100 100 1.6-2.9 9211/2.1=95, ~8927=66...(19) HD3 ARG 109 - HA ALA 105 poor 16 100 25 63 5.3-9.3 5.7/10205=28...(11) Violated in 0 structures by 0.00 A. Peak 10203 from cnoeabs.peaks (7.49, 3.84, 54.97 ppm; 6.14 A): 2 out of 5 assignments used, quality = 0.92: H TYR 70 + HA MET 68 OK 85 85 100 100 4.2-5.2 6722/6719=99...(25) HD1 TRP 88 + HA ALA 104 OK 48 100 60 80 6.8-8.5 9210/9213=73...(3) HE22 GLN 62 - HA ALA 104 far 0 96 0 - 8.1-14.4 HE22 GLN 25 - HA MET 68 far 0 76 0 - 8.3-13.6 HE22 GLN 62 - HA MET 68 far 0 78 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 10204 from cnoeabs.peaks (7.51, 3.11, 55.10 ppm; 5.47 A): 3 out of 3 assignments used, quality = 0.93: HD1 TRP 88 + HA ALA 105 OK 71 71 100 100 2.1-4.3 9210/2.1=99, ~8922=70...(14) H TRP 88 + HA ALA 105 OK 59 60 100 99 4.1-5.4 ~9215=66, 4.0/10202=59...(15) H ILE 91 + HA ALA 105 OK 41 78 75 70 5.4-7.8 10085/9011=30...(7) Violated in 0 structures by 0.00 A. Peak 10205 from cnoeabs.peaks (7.33, 3.11, 55.10 ppm; 6.58 A): 1 out of 1 assignment used, quality = 0.95: H ARG 109 + HA ALA 105 OK 95 95 100 100 3.3-4.7 10207/2.1=80...(21) Violated in 0 structures by 0.00 A. Peak 10206 from cnoeabs.peaks (7.23, 3.11, 55.10 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.79: HE3 TRP 88 + HA ALA 105 OK 63 63 100 100 4.2-5.2 9914/9260=90...(16) HZ PHE 106 + HA ALA 105 OK 43 92 75 62 7.4-9.9 8.2/7236=28, 7.1/3422=28 Violated in 0 structures by 0.00 A. Peak 10207 from cnoeabs.peaks (7.35, 1.12, 17.85 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: H ARG 109 + QB ALA 105 OK 99 100 100 99 4.4-5.5 10212/7237=62...(11) H GLU 81 - QB ALA 105 far 0 89 0 - 9.7-11.2 Violated in 12 structures by 0.22 A. Peak 10208 from cnoeabs.peaks (7.21, 1.12, 17.85 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + QB ALA 105 OK 99 99 100 100 4.9-5.8 4.2/9211=76, 4.2/8927=66...(13) Violated in 17 structures by 0.21 A. Peak 10209 from cnoeabs.peaks (7.14, 1.12, 17.85 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 106 + QB ALA 105 OK 100 100 100 100 2.8-5.5 2.5/9228=96...(9) Violated in 1 structures by 0.01 A. Peak 10210 from cnoeabs.peaks (8.00, 1.12, 17.85 ppm; 5.19 A): 1 out of 5 assignments used, quality = 1.00: H ALA 104 + QB ALA 105 OK 100 100 100 100 4.2-4.8 2.9/9222=97...(14) H ARG 145 - QB ALA 105 far 10 99 10 - 5.7-18.6 H ARG 140 - QB ALA 105 far 0 99 0 - 7.7-14.3 H ARG 144 - QB ALA 105 far 0 60 0 - 8.1-17.8 H VAL 73 - QB ALA 105 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 10211 from cnoeabs.peaks (8.15, 1.12, 17.85 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: H THR 107 + QB ALA 105 OK 100 100 100 100 4.3-4.9 7244/7237=88...(22) H SER 138 - QB ALA 105 far 0 100 0 - 9.8-14.2 Violated in 14 structures by 0.12 A. Peak 10215 from cnoeabs.peaks (9.54, 1.12, 17.85 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + QB ALA 105 OK 100 100 100 100 3.4-5.8 8922=91, 2.6/9210=91...(13) Violated in 6 structures by 0.23 A. Peak 10216 from cnoeabs.peaks (1.13, 3.12, 38.76 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 105 + HB3 PHE 106 OK 98 98 100 100 4.8-5.4 4.7=100 QG2 THR 92 - HB3 PHE 106 far 0 65 0 - 7.6-9.0 Violated in 11 structures by 0.06 A. Peak 10218 from cnoeabs.peaks (4.02, 3.12, 38.76 ppm; 5.28 A): 2 out of 4 assignments used, quality = 1.00: HB THR 107 + HB3 PHE 106 OK 99 100 100 99 5.5-6.3 3454/3445=80...(8) HB2 SER 103 + HB3 PHE 106 OK 97 97 100 100 3.5-4.3 10170=99, 1.8/10145=98...(15) HB2 SER 138 - HB3 PHE 106 far 0 73 0 - 9.4-14.6 HB3 SER 138 - HB3 PHE 106 far 0 73 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 10219 from cnoeabs.peaks (4.03, 2.95, 38.76 ppm; 4.98 A): 3 out of 10 assignments used, quality = 1.00: HB THR 107 + HB2 PHE 106 OK 95 97 100 99 4.1-5.5 3454/7252=76...(8) HB2 SER 103 + HB2 PHE 106 OK 90 90 100 100 1.8-3.0 10169=100, 1.8/10146=91...(16) HA GLN 25 + HB3 TYR 27 OK 28 56 55 92 4.7-8.9 11460/4.7=51, ~11462=35...(14) HA GLN 25 - HB3 PHE 67 poor 20 65 30 - 2.7-9.9 HA VAL 63 - HB3 TYR 27 far 3 67 5 - 6.4-11.9 HA GLU 37 - HB3 TYR 27 far 3 64 5 - 6.4-12.6 HD2 PRO 33 - HB3 PHE 67 far 2 49 5 - 4.9-12.7 HD2 PRO 33 - HB3 TYR 27 far 2 42 5 - 3.5-13.7 HA GLU 37 - HB3 PHE 67 far 0 75 0 - 7.7-12.1 HA LYS 123 - HB3 PHE 67 far 0 73 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 10220 from cnoeabs.peaks (2.11, 3.72, 57.78 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLN 111 + HA LEU 108 OK 84 89 100 95 2.1-4.8 3.0/3473=44, 3.0/3474=41...(12) HB VAL 73 - HA LEU 108 far 0 99 0 - 7.3-11.9 HB3 GLN 25 - HA LEU 108 far 0 90 0 - 8.6-16.1 HB VAL 53 - HA LEU 108 far 0 93 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 10221 from cnoeabs.peaks (2.11, 1.22, 21.95 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: HG2 GLN 111 + QG2 THR 107 OK 93 93 100 100 1.7-3.8 1.8/9254=95...(21) HB3 GLN 25 - QG2 THR 107 far 0 85 0 - 6.5-14.4 HB VAL 53 - QG2 THR 107 far 0 89 0 - 8.2-11.9 HB VAL 73 - QG2 THR 107 far 0 100 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 10223 from cnoeabs.peaks (0.60, 3.72, 57.78 ppm; 5.23 A): 2 out of 5 assignments used, quality = 0.71: QD1 LEU 66 + HA LEU 108 OK 60 76 100 79 4.1-6.3 8478/10224=47...(8) QD1 ILE 56 + HA LEU 108 OK 27 100 45 59 5.6-8.5 11017=20, 1821/3466=9...(12) QD2 LEU 79 - HA LEU 108 poor 13 83 25 64 6.2-9.5 8728/4.9=38, 8737/3.0=10...(11) QG2 ILE 58 - HA LEU 108 far 0 81 0 - 7.2-11.1 QD1 LEU 132 - HA LEU 108 far 0 96 0 - 7.4-9.4 Violated in 10 structures by 0.14 A. Peak 10224 from cnoeabs.peaks (1.01, 3.72, 57.78 ppm; 4.42 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 69 + HA LEU 108 OK 99 100 100 99 1.6-4.5 2.1/3467=37, 2049/3.0=36...(25) QD1 LEU 116 + HA LEU 108 OK 29 87 65 52 4.7-7.7 10228/3467=12...(9) QG2 THR 110 + HA LEU 108 OK 21 71 50 59 5.2-6.3 4.0/7304=23, 4.4/3464=21...(5) QD2 LEU 116 - HA LEU 108 far 0 100 0 - 6.6-9.7 HG12 ILE 136 - HA LEU 108 far 0 89 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 10225 from cnoeabs.peaks (7.34, 0.73, 23.80 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: H ARG 109 + QD2 LEU 108 OK 100 100 100 100 1.5-5.0 7286/3.2=75, 3500/2.1=61...(26) H GLY 77 - QD2 LEU 108 far 0 83 0 - 8.7-12.0 H GLU 81 - QD2 LEU 108 far 0 97 0 - 9.0-11.5 QD PHE 43 - QD2 LEU 108 far 0 97 0 - 9.9-13.9 Violated in 6 structures by 0.09 A. Peak 10226 from cnoeabs.peaks (7.21, 0.73, 23.80 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.99: HE3 TRP 88 + QD2 LEU 108 OK 99 99 100 100 1.8-4.8 9914/2.1=69, ~9916=42...(29) HE3 TRP 17 - QD2 LEU 108 far 0 97 0 - 9.3-22.7 QD TYR 27 - QD2 LEU 108 far 0 100 0 - 9.8-15.8 Violated in 1 structures by 0.03 A. Peak 10227 from cnoeabs.peaks (8.27, 0.76, 26.47 ppm; 4.93 A): 2 out of 9 assignments used, quality = 0.93: H VAL 71 + QD1 LEU 72 OK 76 76 100 100 3.6-6.4 3.4/2149=85...(28) H ALA 105 + QD1 LEU 108 OK 70 70 100 100 2.8-4.8 9218=74, 2.9/9260=64...(27) H GLN 25 - QD1 LEU 72 far 15 100 15 - 5.8-13.3 H LEU 64 - QD1 LEU 108 far 11 75 15 - 5.4-9.0 H THR 102 - QD1 LEU 108 far 0 45 0 - 6.8-10.1 H VAL 71 - QD1 LEU 108 far 0 61 0 - 7.7-9.9 H ASP 32 - QD1 LEU 72 far 0 95 0 - 7.9-13.5 H GLN 25 - QD1 LEU 108 far 0 89 0 - 8.0-13.5 H LEU 64 - QD1 LEU 72 far 0 90 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 10228 from cnoeabs.peaks (7.22, 1.61, 26.57 ppm; 5.26 A): 2 out of 3 assignments used, quality = 0.97: QD PHE 45 + HG3 ARG 49 OK 91 91 100 99 3.2-5.5 ~9828=54, ~10666=52...(15) HE3 TRP 88 + HG LEU 108 OK 71 71 100 100 1.7-5.3 9914/2.1=98...(18) HZ PHE 106 - HG LEU 108 far 0 87 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 10229 from cnoeabs.peaks (5.03, 0.76, 26.47 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.84: HG1 THR 92 + QD1 LEU 108 OK 84 85 100 100 3.1-6.5 2.8/9259=75, 3.0/9028=49...(16) HG1 THR 92 - QD1 LEU 72 poor 20 98 20 - 5.6-8.9 Violated in 7 structures by 0.15 A. Peak 10230 from cnoeabs.peaks (3.65, 0.76, 26.47 ppm; 3.28 A): 2 out of 7 assignments used, quality = 0.97: HA2 GLY 94 + QD1 LEU 72 OK 87 97 95 95 2.9-4.8 1.8/9258=35, 3.0/8545=33...(17) HA THR 92 + QD1 LEU 108 OK 80 88 95 96 1.7-4.8 3.0/9259=33, 9018=31...(26) HA THR 92 - QD1 LEU 72 far 5 100 5 - 3.8-7.6 HA ILE 83 - QD1 LEU 108 far 0 72 0 - 5.3-8.1 HA2 GLY 94 - QD1 LEU 108 far 0 82 0 - 6.0-10.4 HD3 PRO 12 - QD1 LEU 108 far 0 89 0 - 7.5-17.9 HA LYS 61 - QD1 LEU 108 far 0 45 0 - 9.7-13.3 Violated in 6 structures by 0.03 A. Peak 10231 from cnoeabs.peaks (1.29, 0.75, 26.39 ppm; 3.34 A): 1 out of 13 assignments used, quality = 0.96: QB ALA 104 + QD1 LEU 108 OK 96 97 100 99 1.9-4.3 9196=53, 9196/2.1=33...(25) HG3 LYS 24 - QD1 LEU 72 poor 20 80 25 - 1.9-14.9 HG12 ILE 83 - QD1 LEU 108 far 0 93 0 - 5.2-8.9 QG2 THR 102 - QD1 LEU 108 far 0 76 0 - 5.5-9.2 HG LEU 87 - QD1 LEU 72 far 0 84 0 - 5.7-10.0 HG3 LYS 24 - QD1 LEU 108 far 0 95 0 - 6.2-17.5 HG LEU 87 - QD1 LEU 108 far 0 97 0 - 6.7-9.9 QB ALA 104 - QD1 LEU 72 far 0 84 0 - 7.7-10.6 HG12 ILE 58 - QD1 LEU 108 far 0 99 0 - 8.0-12.5 HG LEU 79 - QD1 LEU 108 far 0 89 0 - 8.3-11.5 HG13 ILE 58 - QD1 LEU 108 far 0 100 0 - 9.1-13.2 HG LEU 79 - QD1 LEU 72 far 0 73 0 - 9.5-11.9 HG2 LYS 61 - QD1 LEU 108 far 0 68 0 - 9.5-14.7 Violated in 1 structures by 0.05 A. Peak 10232 from cnoeabs.peaks (1.99, 0.75, 26.39 ppm; 3.98 A): 3 out of 15 assignments used, quality = 1.00: QE MET 59 + QD1 LEU 108 OK 99 100 100 99 1.6-4.7 9200/10231=65, 10569=51...(26) HB3 GLU 75 + QD1 LEU 72 OK 80 80 100 100 3.7-5.4 8637=91, 1.8/8630=75...(26) HB2 GLN 111 + QD1 LEU 108 OK 40 99 65 62 4.7-6.9 3473/3.8=25...(10) HB3 GLU 90 - QD1 LEU 72 poor 17 75 50 46 3.2-6.7 ~8957=23, 8982/8541=15...(6) QE MET 113 - QD1 LEU 108 far 5 100 5 - 4.3-9.9 QE MET 11 - QD1 LEU 108 far 5 95 5 - 4.8-14.3 QE MET 59 - QD1 LEU 72 far 0 89 0 - 6.3-11.4 HB3 GLU 90 - QD1 LEU 108 far 0 90 0 - 6.6-9.8 HB3 ARG 124 - QD1 LEU 72 far 0 77 0 - 7.3-11.7 HB2 LYS 34 - QD1 LEU 72 far 0 54 0 - 8.0-17.2 HB VAL 63 - QD1 LEU 108 far 0 100 0 - 8.3-12.0 QE MET 113 - QD1 LEU 72 far 0 88 0 - 8.3-13.3 HB3 MET 11 - QD1 LEU 108 far 0 65 0 - 8.5-18.1 HB2 GLN 111 - QD1 LEU 72 far 0 85 0 - 9.8-14.4 HB3 GLU 75 - QD1 LEU 108 far 0 95 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10233 from cnoeabs.peaks (6.82, 1.38, 29.64 ppm; 5.17 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 100 100 100 100 1.9-4.8 9267/3.0=81...(32) HZ2 TRP 88 + HB VAL 82 OK 58 58 100 100 3.3-5.1 8828/2.1=90, ~8925=58...(24) HE21 GLN 133 - HB2 ARG 109 far 0 92 0 - 7.3-14.2 HD21 ASN 96 - HB2 ARG 109 far 0 85 0 - 7.7-22.8 HD21 ASN 96 - HB VAL 82 far 0 43 0 - 8.2-20.6 Violated in 0 structures by 0.00 A. Peak 10234 from cnoeabs.peaks (6.83, 1.72, 29.64 ppm; 5.71 A): 1 out of 6 assignments used, quality = 1.00: HZ2 TRP 88 + HB3 ARG 109 OK 100 100 100 100 2.6-5.5 9267/3.0=90...(21) HE21 GLN 133 - HB2 ARG 49 far 4 26 15 - 5.4-11.7 HD21 ASN 96 - HB3 ARG 109 far 0 71 0 - 7.6-21.7 HZ2 TRP 88 - HB3 GLU 81 far 0 63 0 - 7.7-10.3 HZ2 TRP 88 - HB2 GLU 81 far 0 39 0 - 8.1-9.4 HE21 GLN 133 - HB3 ARG 109 far 0 81 0 - 8.4-15.7 Violated in 0 structures by 0.00 A. Peak 10235 from cnoeabs.peaks (6.83, 1.58, 26.88 ppm; 5.10 A): 2 out of 13 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 100 100 100 100 2.5-5.3 9267/3.9=69...(19) HZ2 TRP 88 + HG2 ARG 109 OK 72 72 100 100 1.9-5.9 9267/3.9=69...(18) QD PHE 67 - HG3 ARG 124 poor 16 69 40 58 4.3-10.0 4691/3.0=57, 5594/8818=1 HZ2 TRP 88 - HG2 ARG 145 far 4 86 5 - 5.9-22.6 HZ2 TRP 88 - HG3 ARG 145 far 4 81 5 - 6.6-21.7 HE21 GLN 133 - HG2 ARG 145 far 0 64 0 - 6.9-18.1 HE21 GLN 133 - HG3 ARG 145 far 0 59 0 - 7.0-18.9 HE21 GLN 133 - HG3 ARG 109 far 0 81 0 - 7.3-14.0 HE21 GLN 133 - HG2 ARG 109 far 0 52 0 - 8.1-14.7 HD21 ASN 96 - HG2 ARG 109 far 0 45 0 - 8.8-21.8 HD22 ASN 54 - HG3 ARG 145 far 0 78 0 - 9.5-33.8 HD21 ASN 96 - HG3 ARG 109 far 0 71 0 - 9.7-21.5 HD22 ASN 54 - HG2 ARG 145 far 0 83 0 - 9.7-34.5 Violated in 0 structures by 0.00 A. Peak 10237 from cnoeabs.peaks (0.87, 3.30, 43.65 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.99: QG2 ILE 136 + HD3 ARG 109 OK 92 97 95 100 2.2-6.0 4617/9668=74...(25) QG2 ILE 83 + HD3 ARG 109 OK 90 90 100 100 1.8-4.4 3.1/10030=69...(26) QG2 VAL 80 - HD3 ARG 109 far 4 78 5 - 5.4-8.8 QD1 LEU 64 - HD3 ARG 109 far 0 96 0 - 7.2-11.8 QD1 LEU 97 - HD3 ARG 109 far 0 98 0 - 8.8-13.4 QG2 ILE 101 - HD3 ARG 109 far 0 97 0 - 9.1-14.2 QD2 LEU 97 - HD3 ARG 109 far 0 71 0 - 9.5-14.6 QD1 ILE 101 - HD3 ARG 109 far 0 93 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 10238 from cnoeabs.peaks (1.31, 3.30, 43.65 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.98: HG12 ILE 83 + HD3 ARG 109 OK 98 98 100 100 1.9-5.3 2.1/10030=93...(22) HG LEU 79 - HD3 ARG 109 far 15 99 15 - 5.8-9.3 HG2 LYS 85 - HD3 ARG 109 far 0 99 0 - 8.6-11.9 HG LEU 87 - HD3 ARG 109 far 0 95 0 - 8.8-13.1 Violated in 1 structures by 0.02 A. Peak 10240 from cnoeabs.peaks (3.71, 1.03, 21.21 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.98: HA THR 107 + QG2 THR 110 OK 98 100 100 98 3.3-5.0 9241=76, 3593/2.1=70...(9) HA LEU 108 - QG2 THR 110 far 10 99 10 - 5.2-6.3 HA ILE 136 - QG2 THR 110 far 0 99 0 - 5.9-8.5 Violated in 12 structures by 0.21 A. Peak 10241 from cnoeabs.peaks (8.11, 1.03, 21.21 ppm; 6.58 A): 1 out of 2 assignments used, quality = 0.99: H TYR 115 + QG2 THR 110 OK 99 99 100 100 4.4-6.1 4.5/9278=94, 4.6/9289=67...(11) H SER 138 - QG2 THR 110 far 0 57 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 10242 from cnoeabs.peaks (6.88, 1.03, 21.21 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.91: HE21 GLN 111 + QG2 THR 110 OK 91 100 95 96 1.9-6.3 1.7/9294=80, 4.6/9288=31...(7) Violated in 6 structures by 0.16 A. Peak 10243 from cnoeabs.peaks (7.19, 4.64, 57.42 ppm; 3.49 A): 0 out of 2 assignments used, quality = 0.00: HE3 TRP 88 - HA GLN 111 far 0 98 0 - 9.1-11.6 QD TYR 27 - HA GLN 111 far 0 97 0 - 9.8-17.8 Violated in 20 structures by 6.61 A. Peak 10244 from cnoeabs.peaks (0.77, 3.25, 38.88 ppm; 5.59 A): 5 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HB2 TYR 112 OK 97 97 100 100 1.9-6.8 8719/2.7=93...(19) QG2 VAL 73 + HB2 TYR 112 OK 92 92 100 100 3.7-5.7 8553/2.7=87, ~8551=74...(15) QD1 ILE 136 + HB2 TYR 112 OK 47 93 70 72 3.2-7.9 9316/7379=31...(10) QD1 LEU 108 + HB2 TYR 112 OK 35 73 85 56 3.2-7.8 ~8553=17, ~8600=11...(9) QD2 LEU 95 + HB2 TYR 112 OK 23 99 55 41 5.1-9.1 10099/4.0=10, 9307/2.7=8...(8) QD2 LEU 72 - HB2 TYR 112 far 15 98 15 - 6.2-10.7 QG2 THR 74 - HB2 TYR 112 far 5 95 5 - 6.6-12.0 QD2 LEU 126 - HB2 TYR 112 far 0 83 0 - 7.6-13.1 QD1 LEU 72 - HB2 TYR 112 far 0 95 0 - 7.8-11.2 QG1 VAL 80 - HB2 TYR 112 far 0 68 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 10245 from cnoeabs.peaks (8.38, 3.91, 62.06 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: H LEU 116 + HA TYR 112 OK 100 100 100 100 2.8-5.0 9381=94, 7435/7415=46...(17) H TYR 117 + HA TYR 112 OK 61 87 75 93 3.6-7.7 4.5/9381=39, 9405/3.7=37...(17) Violated in 4 structures by 0.07 A. Peak 10246 from cnoeabs.peaks (7.15, 4.00, 60.14 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 117 + HA MET 113 OK 98 99 100 99 1.7-4.9 2.7/10257=64...(14) QE TYR 115 - HA MET 113 far 0 100 0 - 7.0-8.2 Violated in 3 structures by 0.04 A. Peak 10248 from cnoeabs.peaks (6.93, 1.99, 15.64 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 112 + QE MET 113 OK 99 100 100 99 2.3-6.2 7381/3722=72...(12) HD21 ASN 139 - QE MET 113 far 13 87 15 - 3.3-9.2 Violated in 8 structures by 0.27 A. Peak 10249 from cnoeabs.peaks (6.81, 1.99, 15.64 ppm; 4.75 A): 3 out of 6 assignments used, quality = 0.86: HZ2 TRP 88 + QE MET 113 OK 64 97 70 95 1.8-7.3 10039/11045=51...(16) HE21 GLN 133 + QE MET 113 OK 44 100 50 88 2.8-10.0 9665/11044=63...(5) QE TYR 112 + QE MET 113 OK 31 57 65 82 2.4-7.3 2.2/10187=71...(6) HD21 ASN 96 - QE MET 113 far 0 98 0 - 7.9-21.9 QD PHE 67 - QE MET 113 far 0 99 0 - 9.0-15.1 H LYS 76 - QE MET 113 far 0 78 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 10250 from cnoeabs.peaks (6.54, 1.99, 15.64 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.83: QE TYR 117 + QE MET 113 OK 73 81 90 100 2.0-8.3 2.2/9310=98...(10) HZ3 TRP 88 + QE MET 113 OK 38 93 50 82 4.2-9.9 4.3/10188=61...(5) Violated in 3 structures by 0.17 A. Peak 10251 from cnoeabs.peaks (8.43, 1.99, 15.64 ppm; 5.59 A): 1 out of 2 assignments used, quality = 0.62: H ASP 137 + QE MET 113 OK 62 90 70 99 4.1-8.3 7765/9331=83...(7) H GLU 75 - QE MET 113 far 0 78 0 - 8.7-14.5 Violated in 12 structures by 0.82 A. Peak 10252 from cnoeabs.peaks (7.75, 1.99, 15.64 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.78: H LEU 132 + QE MET 113 OK 78 78 100 100 5.3-6.7 4.1/9329=91, 4.4/9330=90...(7) Violated in 18 structures by 0.67 A. Peak 10255 from cnoeabs.peaks (0.78, 2.75, 32.48 ppm; 5.52 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 79 + HG3 MET 113 OK 100 100 100 100 1.9-5.5 ~9326=83, 2.1/8725=71...(27) QD1 ILE 136 + HG3 MET 113 OK 81 81 100 100 1.4-3.8 10341/3.3=71...(26) QG1 VAL 80 + HG3 MET 113 OK 22 85 40 65 6.1-8.4 ~9332=20, 9627/9645=13...(11) QG2 VAL 73 - HG3 MET 113 poor 11 78 35 39 5.3-8.6 2395/8725=14...(5) QG2 THR 74 - HG3 MET 113 far 5 99 5 - 6.3-12.7 QD2 LEU 95 - HG3 MET 113 far 0 100 0 - 8.5-14.1 QD2 LEU 126 - HG3 MET 113 far 0 95 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 10256 from cnoeabs.peaks (3.23, 4.00, 60.14 ppm; 4.89 A): 2 out of 7 assignments used, quality = 0.99: HB3 TYR 117 + HA MET 113 OK 93 93 100 100 1.6-5.2 1.8/10257=85...(8) HB2 TYR 112 + HA MET 113 OK 79 81 100 98 4.1-5.7 7379/3.0=65, 2.7/9309=63...(10) HD2 ARG 140 - HA MET 113 far 0 98 0 - 6.8-11.6 HG3 MET 46 - HA MET 113 far 0 89 0 - 6.8-10.2 HD3 ARG 124 - HA MET 113 far 0 92 0 - 8.3-14.1 HD3 ARG 140 - HA MET 113 far 0 90 0 - 8.5-11.4 HD2 PRO 52 - HA MET 113 far 0 73 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 10257 from cnoeabs.peaks (3.46, 4.00, 60.14 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.94: HB2 TYR 117 + HA MET 113 OK 94 96 100 98 2.0-5.2 2.7/10185=73...(7) HB3 PHE 45 - HA MET 113 far 0 100 0 - 8.3-13.7 HA LEU 42 - HA MET 113 far 0 92 0 - 8.7-10.7 Violated in 2 structures by 0.03 A. Peak 10258 from cnoeabs.peaks (7.30, 1.65, 33.25 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 115 + HB2 LYS 114 OK 99 99 100 100 1.7-4.9 10260/1.8=80...(32) QE PHE 106 - HB2 LYS 114 far 0 87 0 - 7.5-15.9 Violated in 2 structures by 0.04 A. Peak 10259 from cnoeabs.peaks (7.17, 1.65, 33.25 ppm; 5.80 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 115 + HB2 LYS 114 OK 95 95 100 100 1.9-4.8 2.2/10258=98...(33) QD TYR 117 + HB2 LYS 114 OK 45 68 70 95 6.0-8.7 10204/2.9=64...(10) Violated in 0 structures by 0.00 A. Peak 10260 from cnoeabs.peaks (7.30, 1.44, 33.25 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.0-4.8 10258/1.8=74...(32) QE PHE 106 - HB3 LYS 114 far 0 81 0 - 7.0-15.9 Violated in 2 structures by 0.06 A. Peak 10261 from cnoeabs.peaks (7.15, 1.44, 33.25 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.98: QE TYR 115 + HB3 LYS 114 OK 98 98 100 100 2.0-4.9 2.2/10260=83...(29) QD TYR 117 - HB3 LYS 114 far 0 100 0 - 6.2-8.6 QD PHE 106 - HB3 LYS 114 far 0 96 0 - 7.7-13.8 QE PHE 45 - HB3 LYS 114 far 0 63 0 - 9.0-12.8 Violated in 1 structures by 0.01 A. Peak 10262 from cnoeabs.peaks (7.30, 0.45, 24.49 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG2 LYS 114 OK 100 100 100 100 3.6-4.7 10203/1.8=88...(36) QE PHE 106 - HG2 LYS 114 far 4 81 5 - 6.0-15.9 Violated in 0 structures by 0.00 A. Peak 10263 from cnoeabs.peaks (7.18, 0.45, 24.49 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.85: QE TYR 115 + HG2 LYS 114 OK 85 85 100 100 2.9-5.1 9342/2.9=80, 9358=73...(30) Violated in 1 structures by 0.01 A. Peak 10264 from cnoeabs.peaks (7.30, 1.05, 24.49 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 115 + HG3 LYS 114 OK 97 97 100 100 2.3-5.1 10262/1.8=87...(38) QE PHE 106 - HG3 LYS 114 far 5 93 5 - 6.7-16.6 Violated in 0 structures by 0.00 A. Peak 10265 from cnoeabs.peaks (7.16, 1.05, 24.49 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 115 + HG3 LYS 114 OK 99 99 100 100 2.8-4.9 9342/2.9=85...(29) QD TYR 117 + HG3 LYS 114 OK 36 85 55 77 4.7-8.8 8140/3784=36...(8) QD PHE 106 - HG3 LYS 114 far 0 65 0 - 7.0-14.5 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (8.12, 1.05, 24.49 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: H TYR 115 + HG3 LYS 114 OK 100 100 100 100 1.0-5.3 7421/2.9=89, 7422/1.8=87...(14) H SER 138 - HG3 LYS 114 far 0 73 0 - 7.7-16.9 Violated in 14 structures by 0.33 A. Peak 10267 from cnoeabs.peaks (4.64, 1.05, 24.49 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 111 + HG3 LYS 114 OK 95 100 95 100 2.5-6.6 3615/2.9=81...(14) HG1 THR 110 + HG3 LYS 114 OK 85 100 85 100 3.9-8.4 ~9290=47, ~10638=46...(24) HA ASN 139 - HG3 LYS 114 far 5 100 5 - 6.0-17.5 Violated in 0 structures by 0.00 A. Peak 10268 from cnoeabs.peaks (7.33, 1.41, 29.25 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.85: QD TYR 115 + HD2 LYS 114 OK 85 85 100 100 2.6-5.0 2.2/9342=97...(33) QD PHE 43 - HD2 LYS 114 far 4 71 5 - 6.3-10.7 H ARG 109 - HD2 LYS 114 far 0 85 0 - 6.9-11.4 Violated in 0 structures by 0.00 A. Peak 10270 from cnoeabs.peaks (7.83, 2.70, 40.90 ppm; 5.13 A): 2 out of 15 assignments used, quality = 0.97: H TRP 17 + HB3 ASP 16 OK 96 96 100 100 1.9-4.5 4.6=100 H ALA 135 + HB2 ASP 137 OK 39 39 100 100 5.2-6.2 3.6/4572=84...(13) H TRP 17 - HB3 ASP 13 far 8 79 10 - 3.5-11.9 H SER 44 - HB3 TYR 115 far 0 90 0 - 7.1-10.0 H ARG 55 - HB3 TYR 115 far 0 85 0 - 7.2-9.6 H TYR 119 - HB3 TYR 115 far 0 53 0 - 7.5-9.4 H TYR 27 - HB3 ASP 16 far 0 99 0 - 7.6-19.2 H THR 110 - HB3 TYR 115 far 0 94 0 - 7.8-10.7 H LEU 26 - HB3 TYR 115 far 0 95 0 - 8.0-14.8 H ARG 55 - HB3 ASP 16 far 0 93 0 - 8.1-19.1 H TYR 27 - HB3 ASP 13 far 0 84 0 - 8.2-20.1 H TYR 27 - HB3 TYR 115 far 0 93 0 - 8.3-13.4 H LEU 26 - HB3 ASP 16 far 0 100 0 - 8.4-18.2 H LEU 26 - HB3 ASP 13 far 0 86 0 - 9.5-19.2 H THR 110 - HB2 ASP 137 far 0 68 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (7.31, 2.82, 42.01 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 115 + HE3 LYS 114 OK 100 100 100 100 2.6-5.5 10272/1.8=78...(26) QE PHE 106 - HE3 LYS 114 far 0 63 0 - 7.7-17.4 H PHE 67 - HE3 LYS 114 far 0 85 0 - 9.1-15.8 Violated in 10 structures by 0.19 A. Peak 10272 from cnoeabs.peaks (7.30, 2.76, 42.01 ppm; 4.62 A): 1 out of 8 assignments used, quality = 1.00: QD TYR 115 + HE2 LYS 114 OK 100 100 100 100 3.5-5.8 10209/1.8=71...(23) H GLU 81 - HE2 LYS 76 far 8 55 15 - 5.0-10.8 H GLU 81 - HE3 LYS 76 poor 7 54 45 30 3.9-10.1 8776/8803=11, 8777/3.0=6...(8) QE PHE 106 - HE2 LYS 114 far 0 85 0 - 8.0-16.5 H ARG 35 - HB2 ASP 41 far 0 70 0 - 8.2-11.9 H PHE 67 - HB2 ASP 41 far 0 70 0 - 9.2-15.3 H PHE 67 - HE2 LYS 114 far 0 97 0 - 9.4-16.2 QE PHE 106 - HE3 LYS 76 far 0 78 0 - 9.8-17.3 Violated in 16 structures by 0.48 A. Peak 10274 from cnoeabs.peaks (7.32, 1.49, 29.25 ppm; 6.03 A): 1 out of 3 assignments used, quality = 0.93: QD TYR 115 + HD3 LYS 114 OK 93 93 100 100 3.0-5.9 2.2/9341=100...(32) H ARG 109 - HD3 LYS 114 far 4 73 5 - 7.1-11.7 QD PHE 43 - HD3 LYS 114 far 0 57 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 10275 from cnoeabs.peaks (2.26, 2.76, 42.01 ppm; 4.49 A): 7 out of 12 assignments used, quality = 1.00: HG3 GLU 90 + HE2 LYS 76 OK 85 97 90 98 2.0-6.9 3.0/10071=35...(18) HB3 MET 113 + HE2 LYS 114 OK 65 97 70 96 1.7-8.6 1.8/3694=37, 3703=34...(18) HG2 GLU 90 + HE2 LYS 76 OK 64 89 75 96 2.5-7.6 3.0/10071=35...(18) HG2 MET 113 + HE2 LYS 114 OK 64 98 70 93 1.8-8.3 3.0/3694=30, 3.0/3703=28...(16) HG3 GLU 90 + HE3 LYS 76 OK 61 96 65 98 2.7-7.9 3.0/11642=29...(18) HG2 GLU 90 + HE3 LYS 76 OK 47 88 55 96 2.8-8.8 3.0/11642=29, ~10071=25...(18) HG3 GLU 81 + HE2 LYS 76 OK 20 60 55 61 3.6-9.2 8893/8894=13...(18) HG3 GLU 75 - HE3 LYS 76 poor 19 54 35 - 5.1-7.8 HG3 GLU 81 - HE3 LYS 76 poor 18 59 50 62 2.8-8.6 8893/8894=13...(18) HG3 GLU 75 - HE2 LYS 76 poor 11 55 20 - 5.3-7.9 HG2 GLU 37 - HB2 ASP 41 far 6 40 15 - 4.2-9.4 HG2 MET 113 - HE3 LYS 76 far 0 93 0 - 8.5-16.7 Violated in 0 structures by 0.00 A. Peak 10276 from cnoeabs.peaks (1.99, 2.76, 42.01 ppm; 4.13 A): 3 out of 17 assignments used, quality = 0.88: QE MET 113 + HE2 LYS 114 OK 62 100 65 95 2.3-7.8 3727=30, 3724/3694=28...(20) HB3 GLU 90 + HE2 LYS 76 OK 47 91 55 93 3.4-7.1 11642=42, 1.8/10071=37...(14) HB3 GLU 90 + HE3 LYS 76 OK 42 91 50 93 4.1-8.5 11642/1.8=36, 11642=34...(15) HB3 GLU 75 - HE2 LYS 76 poor 16 81 20 - 4.8-9.2 HB2 GLN 111 - HE2 LYS 114 far 15 100 15 - 5.2-9.5 HB3 GLU 75 - HE3 LYS 76 far 12 80 15 - 5.2-9.6 HB2 GLU 37 - HB2 ASP 41 poor 11 57 20 - 3.8-8.7 HB3 GLU 37 - HB2 ASP 41 poor 11 62 70 24 4.1-7.3 3.0/758=11, ~2440=5...(4) HG3 GLU 122 - HB2 ASP 41 far 7 70 10 - 5.5-15.4 HG3 PRO 52 - HE2 LYS 114 far 5 99 5 - 5.4-12.0 QE MET 59 - HE2 LYS 114 far 0 100 0 - 5.9-13.8 QE MET 113 - HE3 LYS 76 far 0 96 0 - 7.0-14.2 QE MET 113 - HE2 LYS 76 far 0 97 0 - 8.4-15.0 QE MET 59 - HE3 LYS 76 far 0 95 0 - 8.7-13.7 HB2 GLU 142 - HE2 LYS 114 far 0 97 0 - 8.8-19.8 HB3 ARG 124 - HB2 ASP 41 far 0 55 0 - 9.9-15.4 HB3 ARG 124 - HE3 LYS 76 far 0 76 0 - 9.9-14.7 Violated in 7 structures by 0.11 A. Peak 10277 from cnoeabs.peaks (2.41, 4.51, 60.60 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: QE MET 46 + HA TYR 115 OK 99 99 100 100 1.2-4.1 10488=100, 8170/3.7=45...(19) HG2 MET 46 + HA TYR 115 OK 64 70 100 91 2.0-4.8 3.3/10488=54, ~10691=17...(19) HG2 GLN 47 - HA TYR 115 far 0 95 0 - 6.4-9.9 HG3 GLN 47 - HA TYR 115 far 0 95 0 - 7.1-10.9 HB3 PRO 118 - HA TYR 115 far 0 99 0 - 9.0-11.7 HG3 GLN 25 - HA TYR 115 far 0 95 0 - 9.3-20.9 Violated in 1 structures by 0.02 A. Peak 10278 from cnoeabs.peaks (1.04, 4.51, 60.60 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: HB2 LEU 116 + HA TYR 115 OK 100 100 100 100 5.5-6.6 4.5/9390=72, ~10684=70...(29) QG2 THR 110 + HA TYR 115 OK 98 98 100 100 5.8-8.1 9278/3.7=98...(6) HG3 LYS 114 + HA TYR 115 OK 91 91 100 100 3.4-6.7 ~7422=89, 10266/3.0=86...(15) QG2 VAL 53 + HA TYR 115 OK 89 89 100 100 1.5-5.4 8236/3.7=85...(19) Violated in 0 structures by 0.00 A. Peak 10279 from cnoeabs.peaks (0.51, 4.51, 60.60 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 42 + HA TYR 115 OK 79 97 90 91 2.6-6.5 10701/10488=63...(11) Violated in 14 structures by 0.63 A. Peak 10280 from cnoeabs.peaks (4.33, 2.69, 41.04 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.95: HA PRO 12 + HB3 ASP 13 OK 94 95 100 99 3.9-5.1 6003/6012=86, 11052=66...(7) HA ILE 56 + HB3 TYR 115 OK 23 92 55 46 5.2-7.4 ~4728=14, 11305/9364=14...(7) HA PRO 12 - HB3 ASP 16 far 5 95 5 - 5.8-12.5 HA ASP 65 - HB3 TYR 115 far 0 60 0 - 6.4-10.1 HA ILE 56 - HB3 ASP 16 far 0 84 0 - 6.7-17.1 HA TYR 70 - HB3 TYR 115 far 0 100 0 - 7.4-10.5 HA ASP 65 - HB3 ASP 13 far 0 53 0 - 9.1-18.6 HA ASP 65 - HB3 ASP 16 far 0 53 0 - 9.5-18.6 Violated in 10 structures by 0.08 A. Peak 10281 from cnoeabs.peaks (1.49, 7.16, 118.50 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 114 + QE TYR 115 OK 100 100 100 100 2.7-5.5 9341=98, 1.8/9342=85...(26) HG3 PRO 57 + QE TYR 115 OK 55 57 100 98 3.4-4.8 1.8/9352=58...(9) Violated in 0 structures by 0.00 A. Peak 10282 from cnoeabs.peaks (0.63, 7.16, 118.50 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 64 + QE TYR 115 OK 100 100 100 100 2.2-5.2 9884=99, 9883/2.2=92...(21) QD2 LEU 79 - QE TYR 115 far 0 90 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 10283 from cnoeabs.peaks (8.13, 7.16, 118.50 ppm; 5.43 A): 1 out of 3 assignments used, quality = 0.99: H TYR 115 + QE TYR 115 OK 99 99 100 100 3.5-5.0 7432=99, 7431/2.2=98...(22) H THR 107 - QE TYR 115 far 0 75 0 - 8.5-11.7 H HIS 14 - QE TYR 115 far 0 96 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (8.12, 7.31, 132.50 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: H TYR 115 + QD TYR 115 OK 100 100 100 100 1.4-3.5 4.5=100 H THR 107 - QD TYR 115 far 0 60 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 10285 from cnoeabs.peaks (8.63, 0.99, 27.97 ppm; 5.61 A): 2 out of 3 assignments used, quality = 1.00: H LEU 69 + QD1 LEU 116 OK 100 100 100 100 3.3-7.0 6703/9399=84...(22) H LEU 42 + QD1 LEU 116 OK 25 100 25 99 5.3-8.8 10733/2.1=91...(10) H ILE 56 - QD1 LEU 116 far 0 68 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 10286 from cnoeabs.peaks (8.63, 1.01, 24.27 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: H LEU 42 + QD2 LEU 116 OK 100 100 100 100 4.0-6.4 10733=99, 6316/9392=84...(14) H LEU 69 + QD2 LEU 116 OK 85 100 85 100 4.3-8.8 10221/2.1=83...(14) H ILE 56 - QD2 LEU 116 far 0 68 0 - 7.0-10.2 Violated in 3 structures by 0.05 A. Peak 10289 from cnoeabs.peaks (3.90, 0.99, 27.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 112 + QD1 LEU 116 OK 99 99 100 100 1.7-3.9 3.7/9398=61, 9301=54...(27) HA MET 46 - QD1 LEU 116 far 0 100 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 10290 from cnoeabs.peaks (2.94, 1.01, 24.27 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.98: HB2 TYR 115 + QD2 LEU 116 OK 97 97 100 100 2.6-4.7 1.8/9377=66, ~10684=50...(33) HB3 PHE 67 + QD2 LEU 116 OK 33 97 40 87 4.6-8.1 2.6/10222=62...(13) HB3 TYR 27 - QD2 LEU 116 far 6 63 10 - 5.5-13.0 HD2 ARG 35 - QD2 LEU 116 far 6 60 10 - 3.2-12.6 HB2 HIS 14 - QD2 LEU 116 far 0 90 0 - 8.7-19.3 HE3 LYS 48 - QD2 LEU 116 far 0 99 0 - 8.8-11.8 HE2 LYS 48 - QD2 LEU 116 far 0 97 0 - 8.9-12.8 Violated in 1 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (3.90, 1.04, 44.17 ppm; 5.78 A): 2 out of 3 assignments used, quality = 0.97: HA TYR 112 + HB2 LEU 116 OK 96 96 100 100 3.4-6.0 10289/3.1=90...(19) HA MET 46 + HB2 LEU 116 OK 25 100 30 85 6.1-9.5 10696/3.2=29, ~10497=20...(13) HA LYS 36 - HB2 LEU 116 far 0 57 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 10292 from cnoeabs.peaks (3.82, 1.01, 24.27 ppm; 5.17 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 2.1-5.7 9372/2.1=94...(32) HD2 PRO 118 + QD2 LEU 116 OK 40 99 55 73 5.1-8.5 4.8/3901=32, 3.8/3895=21...(8) HA MET 68 - QD2 LEU 116 far 13 85 15 - 6.2-10.4 HA GLN 47 - QD2 LEU 116 far 0 68 0 - 7.0-10.6 HA THR 110 - QD2 LEU 116 far 0 97 0 - 8.3-9.9 HA LEU 72 - QD2 LEU 116 far 0 68 0 - 9.5-12.6 HA3 GLY 50 - QD2 LEU 116 far 0 100 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 10293 from cnoeabs.peaks (3.92, 1.01, 24.27 ppm; 6.07 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 112 + QD2 LEU 116 OK 100 100 100 100 3.0-5.7 10223/2.1=100...(27) HA MET 46 + QD2 LEU 116 OK 79 92 90 95 4.2-7.7 4.1/10232=36...(16) HA LEU 29 - QD2 LEU 116 far 0 68 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.88, 0.99, 27.97 ppm; 3.74 A): 2 out of 12 assignments used, quality = 0.90: HB3 LEU 69 + QD1 LEU 116 OK 70 83 85 99 1.7-7.5 3.2/10228=37...(45) HG LEU 69 + QD1 LEU 116 OK 67 71 95 99 1.8-6.4 2.1/10228=48...(39) HB3 GLN 111 - QD1 LEU 116 poor 13 95 30 47 4.2-7.2 4.6/9297=15...(11) QE MET 68 - QD1 LEU 116 far 0 78 0 - 5.9-7.8 HB2 LYS 24 - QD1 LEU 116 far 0 92 0 - 6.2-12.8 HG13 ILE 83 - QD1 LEU 116 far 0 60 0 - 7.1-10.4 HB2 LYS 36 - QD1 LEU 116 far 0 96 0 - 8.0-12.7 HB2 LYS 48 - QD1 LEU 116 far 0 90 0 - 9.0-14.7 HB3 GLU 28 - QD1 LEU 116 far 0 63 0 - 9.1-12.5 HB3 LYS 93 - QD1 LEU 116 far 0 99 0 - 9.5-14.3 HB ILE 136 - QD1 LEU 116 far 0 65 0 - 9.6-11.8 HB3 LYS 76 - QD1 LEU 116 far 0 65 0 - 9.8-13.2 Violated in 4 structures by 0.16 A. Peak 10296 from cnoeabs.peaks (1.17, 0.99, 27.97 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + QD1 LEU 116 OK 100 100 100 100 1.7-5.2 8457/9398=49...(55) QD1 LEU 26 + QD1 LEU 116 OK 63 97 80 81 3.4-6.8 10577/9393=24...(23) HB3 LEU 108 - QD1 LEU 116 far 4 87 5 - 5.2-9.5 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 6.6-9.2 QG2 THR 92 - QD1 LEU 116 far 0 93 0 - 6.8-10.5 HG2 LYS 76 - QD1 LEU 116 far 0 100 0 - 8.7-11.2 QG2 THR 18 - QD1 LEU 116 far 0 60 0 - 8.8-19.9 Violated in 4 structures by 0.05 A. Peak 10297 from cnoeabs.peaks (0.80, 1.01, 24.27 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.92: HG LEU 42 + QD2 LEU 116 OK 92 92 100 100 1.5-4.0 2.1/9391=84, 2.1/9392=84...(26) QD1 LEU 79 - QD2 LEU 116 far 0 85 0 - 5.5-7.9 QG2 THR 74 - QD2 LEU 116 far 0 89 0 - 5.8-10.6 QD2 LEU 126 - QD2 LEU 116 far 0 97 0 - 6.0-9.5 QD2 LEU 95 - QD2 LEU 116 far 0 76 0 - 6.1-8.5 QD1 LEU 95 - QD2 LEU 116 far 0 90 0 - 6.3-9.7 Violated in 2 structures by 0.02 A. Peak 10298 from cnoeabs.peaks (0.63, 3.45, 37.52 ppm; 6.43 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 79 + HB2 TYR 117 OK 99 99 100 100 4.2-6.7 8716/2.7=98...(10) QD1 LEU 126 - HB2 TYR 117 far 10 97 10 - 6.9-12.5 QD2 LEU 64 - HB2 TYR 117 far 0 100 0 - 9.1-11.6 QD1 ILE 56 - HB2 TYR 117 far 0 60 0 - 9.7-12.1 Violated in 2 structures by 0.01 A. Peak 10299 from cnoeabs.peaks (0.90, 6.56, 118.44 ppm; 5.33 A): 2 out of 4 assignments used, quality = 0.92: QG2 VAL 80 + QE TYR 117 OK 80 99 80 100 3.8-7.7 8764=100, 9596/9571=88...(8) QG2 ILE 136 + QE TYR 117 OK 63 91 75 92 3.1-10.3 11044/10189=63...(4) HB3 LEU 42 - QE TYR 117 far 6 59 10 - 5.0-13.2 QG1 VAL 53 - QE TYR 117 far 0 98 0 - 7.3-11.0 Violated in 5 structures by 0.34 A. Peak 10301 from cnoeabs.peaks (7.11, 2.42, 30.04 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.79: QE PHE 45 + HB3 PRO 118 OK 79 95 85 98 2.2-9.0 11550/2.3=68, ~11031=44...(15) QD TYR 70 - HB3 PRO 118 far 3 65 5 - 6.9-11.5 Violated in 8 structures by 0.59 A. Peak 10302 from cnoeabs.peaks (7.87, 2.42, 30.04 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.95: H TYR 119 + HB3 PRO 118 OK 95 95 100 100 2.0-4.7 4.3=100 H ALA 135 - HB3 PRO 118 poor 11 90 25 49 6.1-13.7 7728/3962=16...(7) HD22 ASN 139 - HB3 PRO 118 far 0 65 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 10303 from cnoeabs.peaks (7.21, 3.08, 61.73 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 45 + HA TYR 119 OK 90 90 100 100 3.5-6.8 2.2/9428=93, 3.8/9429=73...(11) Violated in 4 structures by 0.14 A. Peak 10307 from cnoeabs.peaks (8.49, 3.08, 61.73 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.80: H LYS 123 + HA TYR 119 OK 80 81 100 100 3.1-5.2 3.1/7505=83, 4.7/4064=62...(14) H LYS 48 - HA TYR 119 far 0 76 0 - 8.9-12.2 H VAL 80 - HA TYR 119 far 0 99 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 10308 from cnoeabs.peaks (9.03, 3.08, 61.73 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.76: H GLU 120 + HA TYR 119 OK 76 76 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10310 from cnoeabs.peaks (-1.13, 2.39, 35.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + HB ILE 91 OK 98 98 100 100 2.7-4.2 11026/2.1=93...(26) Violated in 0 structures by 0.00 A. Peak 10311 from cnoeabs.peaks (4.01, 3.08, 61.73 ppm; 5.81 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 122 + HA TYR 119 OK 98 98 100 100 4.3-5.6 3.0/7505=92, 3.0/4064=90...(15) HA LYS 123 + HA TYR 119 OK 91 97 95 99 5.1-8.0 2.9/10307=80...(13) HA MET 113 - HA TYR 119 far 5 98 5 - 7.3-9.7 HB3 SER 127 - HA TYR 119 far 0 83 0 - 9.4-13.2 HA LYS 114 - HA TYR 119 far 0 98 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 10312 from cnoeabs.peaks (7.65, 4.19, 63.76 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.95: H GLU 122 + HA CYS 121 OK 95 95 100 100 3.4-3.5 3.6=100 H VAL 82 - HA CYS 121 far 0 87 0 - 9.0-13.9 HD21 ASN 130 - HA CYS 121 far 0 99 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 10313 from cnoeabs.peaks (7.46, 4.19, 63.76 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.88: H LEU 126 + HA CYS 121 OK 88 99 100 89 1.7-4.2 3.6/10317=66...(12) Violated in 0 structures by 0.00 A. Peak 10314 from cnoeabs.peaks (8.23, 4.19, 63.76 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.97: H GLY 125 + HA CYS 121 OK 83 100 100 83 1.9-4.2 3.0/10317=50...(13) H ARG 124 + HA CYS 121 OK 80 92 100 87 3.6-4.6 9488=46, 10336/3.6=34...(11) H THR 74 - HA CYS 121 far 0 99 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 10315 from cnoeabs.peaks (4.28, 2.87, 26.59 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 118 + HB2 CYS 121 OK 96 100 100 96 3.1-6.4 9416=72, 10241/1.8=61...(4) HA3 GLY 78 - HB2 CYS 121 far 0 100 0 - 7.3-12.5 Violated in 8 structures by 0.24 A. Peak 10316 from cnoeabs.peaks (4.27, 2.71, 26.59 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 118 + HB3 CYS 121 OK 92 98 95 99 2.4-7.4 10240/1.8=93...(4) HA3 GLY 78 - HB3 CYS 121 far 10 99 10 - 7.2-11.0 Violated in 5 structures by 0.20 A. Peak 10317 from cnoeabs.peaks (3.77, 4.19, 63.76 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.86: HA2 GLY 125 + HA CYS 121 OK 86 100 100 86 1.6-5.4 3.6/10313=51...(7) Violated in 2 structures by 0.06 A. Peak 10321 from cnoeabs.peaks (7.11, 1.94, 29.51 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.0-5.0 9446/1.8=71...(18) QD PHE 106 - HB2 ARG 140 far 0 25 0 - 6.6-14.9 Violated in 6 structures by 0.09 A. Peak 10322 from cnoeabs.peaks (7.01, 1.94, 29.51 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 45 + HB3 GLU 122 OK 100 100 100 100 3.2-5.2 2.2/10321=79, ~9446=56...(19) Violated in 3 structures by 0.04 A. Peak 10323 from cnoeabs.peaks (7.00, 2.08, 35.06 ppm; 5.79 A): 1 out of 3 assignments used, quality = 1.00: HZ PHE 45 + HG2 GLU 122 OK 100 100 100 100 2.5-6.2 10322/3.0=87...(20) HD22 ASN 130 - HG2 GLU 122 far 0 100 0 - 8.1-17.4 HD22 ASN 128 - HG2 GLU 122 far 0 100 0 - 9.5-15.9 Violated in 3 structures by 0.03 A. Peak 10324 from cnoeabs.peaks (6.99, 2.00, 35.06 ppm; 6.62 A): 1 out of 3 assignments used, quality = 0.93: HZ PHE 45 + HG3 GLU 122 OK 93 93 100 100 2.6-6.0 2.2/9445=93...(19) HD22 ASN 130 - HG3 GLU 122 far 5 99 5 - 8.0-17.0 HZ PHE 67 - HG3 GLU 122 far 0 100 0 - 9.6-19.4 Violated in 0 structures by 0.00 A. Peak 10325 from cnoeabs.peaks (7.64, 1.51, 31.59 ppm; 6.17 A): 1 out of 2 assignments used, quality = 1.00: H GLU 122 + HB2 LYS 123 OK 100 100 100 100 4.4-6.5 9452/3.0=81...(20) H LEU 66 - HB2 LYS 123 far 0 100 0 - 9.8-14.2 Violated in 4 structures by 0.05 A. Peak 10326 from cnoeabs.peaks (8.23, 0.34, 22.91 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.92: H ARG 124 + HG2 LYS 123 OK 92 92 100 100 4.7-5.7 4.8=100 H GLY 125 - HG2 LYS 123 far 5 100 5 - 6.8-9.3 Violated in 1 structures by 0.01 A. Peak 10327 from cnoeabs.peaks (8.24, 0.39, 22.91 ppm; 6.53 A): 2 out of 4 assignments used, quality = 0.84: H ARG 124 + HG3 LYS 123 OK 63 63 100 100 3.8-4.7 4.8=100 H GLY 125 + HG3 LYS 123 OK 56 96 95 62 5.8-8.6 9489/3.0=29...(5) H LEU 39 - HG3 LYS 123 lone 3 57 40 12 6.4-12.1 ~11062=11 H THR 74 - HG3 LYS 123 far 0 85 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 10328 from cnoeabs.peaks (7.64, 0.39, 22.91 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.99: H GLU 122 + HG3 LYS 123 OK 99 99 100 100 3.9-5.8 3.1/7533=98, 9452=92...(26) Violated in 0 structures by 0.00 A. Peak 10329 from cnoeabs.peaks (1.99, 2.64, 41.80 ppm; 5.76 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLU 122 + HE3 LYS 123 OK 97 97 100 100 2.7-6.3 9468/1.8=85, ~9469=84...(26) HB3 ARG 124 - HE3 LYS 123 far 8 85 10 - 7.0-9.3 HB3 GLU 37 - HE3 LYS 123 lone 1 89 45 2 4.1-16.1 HB2 GLU 37 - HE3 LYS 123 lone 1 83 30 2 4.9-16.5 QE MET 113 - HE3 LYS 123 far 0 100 0 - 9.2-15.3 Violated in 2 structures by 0.03 A. Peak 10330 from cnoeabs.peaks (7.20, 2.64, 41.80 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.37: QD PHE 45 + HE3 LYS 123 OK 37 68 75 71 3.2-9.6 10331/1.8=71 H GLU 37 - HE3 LYS 123 far 0 83 0 - 7.0-16.4 H LYS 36 - HE3 LYS 123 far 0 99 0 - 8.9-17.3 Violated in 9 structures by 0.96 A. Peak 10331 from cnoeabs.peaks (7.21, 2.35, 41.80 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.32: QD PHE 45 + HE2 LYS 123 OK 32 97 50 66 2.9-9.5 10330/1.8=56...(3) H GLU 37 - HE2 LYS 123 far 5 100 5 - 6.1-18.1 H LYS 36 - HE2 LYS 123 far 0 76 0 - 8.7-19.0 Violated in 15 structures by 1.68 A. Peak 10332 from cnoeabs.peaks (6.26, 1.23, 26.96 ppm; 5.82 A): 2 out of 2 assignments used, quality = 0.74: QE TYR 119 + HD3 LYS 123 OK 49 59 85 99 3.6-9.4 9462/3.0=79, 9434/2.9=68...(5) QE PHE 38 + HD3 LYS 123 OK 49 68 85 85 3.4-9.8 9461/3.0=29, 9464/2.9=22...(10) Violated in 1 structures by 0.01 A. Peak 10333 from cnoeabs.peaks (8.47, 2.35, 41.80 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.2-5.9 10334/1.8=82...(25) Violated in 11 structures by 0.23 A. Peak 10334 from cnoeabs.peaks (8.47, 2.64, 41.80 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: H LYS 123 + HE3 LYS 123 OK 100 100 100 100 4.2-5.6 10333/1.8=78...(22) Violated in 10 structures by 0.13 A. Peak 10335 from cnoeabs.peaks (8.24, 2.64, 41.80 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.22: H ARG 124 + HE3 LYS 123 OK 22 63 35 98 4.8-7.3 3.6/4103=60, 4.8/4188=60...(8) H LEU 39 - HE3 LYS 123 far 0 57 0 - 6.7-12.5 H GLY 125 - HE3 LYS 123 far 0 96 0 - 7.3-11.2 Violated in 20 structures by 1.51 A. Peak 10337 from cnoeabs.peaks (8.95, 4.15, 47.69 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.90: H SER 127 + HA3 GLY 125 OK 90 93 100 97 4.1-6.7 7580/3.6=86, 7583=28...(8) Violated in 8 structures by 0.23 A. Peak 10338 from cnoeabs.peaks (0.11, 0.64, 24.26 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + QD1 LEU 126 OK 100 100 100 100 1.8-5.8 8585/10250=64...(25) Violated in 4 structures by 0.14 A. Peak 10339 from cnoeabs.peaks (0.43, 0.64, 24.26 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + QD1 LEU 126 OK 87 99 90 98 4.3-6.4 8797/10249=69...(16) Violated in 17 structures by 0.58 A. Peak 10341 from cnoeabs.peaks (4.28, 0.64, 24.26 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 78 + QD1 LEU 126 OK 99 100 100 100 2.5-4.7 1.8/10256=72, 8711=62...(16) HA PRO 118 - QD1 LEU 126 far 5 100 5 - 5.0-8.7 HA LEU 95 - QD1 LEU 126 far 0 96 0 - 8.3-14.3 Violated in 12 structures by 0.33 A. Peak 10342 from cnoeabs.peaks (4.62, 0.64, 24.26 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.95: HA ARG 124 + QD1 LEU 126 OK 95 100 95 100 3.7-5.8 3.0/9495=72, 9993/2.1=63...(31) HA PRO 129 - QD1 LEU 126 far 5 97 5 - 5.6-10.0 Violated in 19 structures by 1.01 A. Peak 10343 from cnoeabs.peaks (4.62, 0.79, 22.01 ppm; 6.80 A): 5 out of 13 assignments used, quality = 1.00: HA ARG 124 + QD2 LEU 126 OK 100 100 100 100 3.1-4.9 10342/2.1=100, ~9495=91...(29) HA ARG 124 + QG2 THR 74 OK 91 92 100 100 3.5-8.0 3.0/9484=46...(12) HA PRO 129 + QG1 VAL 80 OK 82 82 100 100 6.1-7.4 9992/2.1=95...(9) HA PRO 129 + QD1 LEU 79 OK 41 47 100 87 4.4-8.0 2794/2.1=32...(8) HA GLN 111 + QD1 LEU 79 OK 21 40 55 97 6.9-9.4 3.6/9298=96, ~11022=8, ~11024=6 HA PRO 129 - QG2 THR 74 poor 16 82 20 - 5.5-10.8 HG1 THR 110 - QD1 LEU 79 poor 5 40 55 23 7.1-8.9 7358/9298=21 HA PRO 129 - QD2 LEU 126 lone 3 93 60 6 4.6-9.8 2794/2387=2 HA ASN 139 - QG1 VAL 80 far 3 55 5 - 8.2-11.5 HA ARG 124 - QD1 LEU 79 far 3 55 5 - 7.7-11.4 HA LEU 87 - QD1 LEU 79 far 0 45 0 - 8.5-11.1 HA ASN 139 - QD1 LEU 79 far 0 30 0 - 8.9-11.6 HG1 THR 110 - QG1 VAL 80 far 0 72 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 10344 from cnoeabs.peaks (5.09, 0.79, 22.01 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 10345 from cnoeabs.peaks (8.33, 0.79, 22.01 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.89: H GLY 78 + QG2 THR 74 OK 89 89 100 100 2.7-4.8 8700=88, 8692/3.2=61...(21) H GLY 78 - QD2 LEU 126 poor 20 99 20 - 2.6-6.8 H ASN 128 - QG1 VAL 80 poor 17 55 30 - 4.8-6.1 H ASN 128 - QD2 LEU 126 far 7 65 10 - 4.1-8.2 H ASN 128 - QG2 THR 74 far 3 55 5 - 4.5-10.0 H ASN 128 - QD1 LEU 79 far 1 30 5 - 5.1-9.6 H GLY 78 - QD1 LEU 79 far 0 53 0 - 6.1-6.7 H GLY 78 - QG1 VAL 80 far 0 89 0 - 7.5-8.2 Violated in 13 structures by 0.46 A. Peak 10346 from cnoeabs.peaks (8.96, 1.57, 41.41 ppm; 6.40 A): 2 out of 2 assignments used, quality = 0.99: H SER 127 + HB2 LEU 126 OK 98 98 100 100 1.8-3.6 4.2=100 H SER 127 + HB3 LEU 79 OK 37 45 100 83 2.7-7.7 7584=25, 4.2/4277=22...(10) Violated in 0 structures by 0.00 A. Peak 10347 from cnoeabs.peaks (8.97, 1.84, 41.41 ppm; 5.93 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + HB3 LEU 126 OK 100 100 100 100 1.9-4.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 10348 from cnoeabs.peaks (8.97, 1.46, 27.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + HG LEU 126 OK 100 100 100 100 1.9-4.1 7586=100, 7582/7577=100...(13) Violated in 0 structures by 0.00 A. Peak 10349 from cnoeabs.peaks (8.96, 0.64, 24.26 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + QD1 LEU 126 OK 100 100 100 100 3.3-4.5 7586/2.1=84...(13) Violated in 0 structures by 0.00 A. Peak 10350 from cnoeabs.peaks (8.82, 0.64, 24.26 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H LEU 79 + QD1 LEU 126 OK 99 99 100 100 1.6-4.5 3.6/10253=75...(20) Violated in 0 structures by 0.00 A. Peak 10352 from cnoeabs.peaks (8.87, 3.84, 64.70 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H ASN 84 - HB2 SER 127 far 0 78 0 - 8.5-10.9 Violated in 20 structures by 2.68 A. Peak 10353 from cnoeabs.peaks (8.20, 3.99, 64.70 ppm; 6.51 A): 1 out of 5 assignments used, quality = 0.85: H GLU 131 + HB3 SER 127 OK 85 85 100 100 5.9-7.8 10354/7597=98...(5) H THR 74 - HB3 SER 127 far 13 85 15 - 6.3-11.1 H GLY 125 - HB3 SER 127 poor 8 68 55 22 7.1-9.1 10351/4.0=12...(3) H ARG 124 - HB3 SER 127 far 0 97 0 - 8.2-11.6 H ILE 136 - HB3 SER 127 far 0 93 0 - 9.5-12.7 Violated in 13 structures by 0.41 A. Peak 10356 from cnoeabs.peaks (8.70, 2.79, 39.64 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: H ASN 130 + HB2 ASN 128 OK 93 93 100 100 2.6-4.5 10539/1.8=85...(14) Violated in 0 structures by 0.00 A. Peak 10357 from cnoeabs.peaks (8.18, 2.99, 39.64 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLU 131 + HB3 ASN 128 OK 99 99 100 100 3.8-4.6 7628/10539=68...(15) Violated in 0 structures by 0.00 A. Peak 10358 from cnoeabs.peaks (8.69, 2.99, 39.64 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: H ASN 130 + HB3 ASN 128 OK 100 100 100 100 3.3-5.1 10539=98, 10356/1.8=84...(13) Violated in 0 structures by 0.00 A. Peak 10359 from cnoeabs.peaks (8.18, 2.79, 39.64 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.99: H GLU 131 + HB2 ASN 128 OK 99 99 100 100 2.2-2.8 10357/1.8=96...(18) Violated in 0 structures by 0.00 A. Peak 10360 from cnoeabs.peaks (4.62, 5.26, 50.43 ppm; 6.23 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 129 + HA ASN 128 OK 98 98 100 100 4.4-4.4 4.8=100 HA ARG 124 - HA ASN 128 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 10361 from cnoeabs.peaks (1.82, 3.84, 64.70 ppm; 5.94 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 80 + HB2 SER 127 OK 99 99 100 100 3.1-4.9 2.1/8747=100, ~9991=93...(15) HB3 LEU 126 + HB2 SER 127 OK 84 90 100 93 3.5-6.4 7585/4.0=77...(5) HB2 ARG 124 - HB2 SER 127 far 4 76 5 - 7.3-11.6 Violated in 0 structures by 0.00 A. Peak 10362 from cnoeabs.peaks (2.18, 5.26, 50.43 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 129 + HA ASN 128 OK 100 100 100 100 4.4-4.8 2.3/4347=85, 2.3/4349=84...(37) HB2 MET 113 - HA ASN 128 far 0 95 0 - 9.3-14.1 Violated in 20 structures by 0.19 A. Peak 10363 from cnoeabs.peaks (0.81, 3.84, 64.70 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.91: QG1 VAL 80 + HB2 SER 127 OK 85 85 100 100 4.0-5.7 2.1/8747=100, ~9991=86...(15) QD2 LEU 126 + HB2 SER 127 OK 41 71 80 73 3.5-7.1 7588/4.0=32...(4) Violated in 1 structures by 0.00 A. Peak 10364 from cnoeabs.peaks (0.81, 3.99, 64.70 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 80 + HB3 SER 127 OK 98 98 100 100 4.1-6.5 2.1/9521=99, ~8747=86...(16) QD2 LEU 126 + HB3 SER 127 OK 71 92 95 81 3.3-7.0 7588/4.0=42...(6) QG2 THR 74 - HB3 SER 127 poor 18 78 60 37 1.9-8.4 7588/4.0=28...(3) QD1 LEU 79 - HB3 SER 127 poor 16 73 55 39 5.0-8.4 2428/9521=29...(5) Violated in 2 structures by 0.01 A. Peak 10368 from cnoeabs.peaks (0.40, 2.59, 31.98 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 132 + HB3 PRO 129 OK 95 100 95 100 4.1-6.9 9591/2.3=97...(12) HG3 LYS 123 - HB3 PRO 129 far 0 100 0 - 7.8-11.1 Violated in 8 structures by 0.17 A. Peak 10369 from cnoeabs.peaks (2.80, 3.92, 50.80 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.0-3.3 1.8/10275=82...(53) HB2 ASN 130 + HD2 PRO 129 OK 63 81 90 86 5.1-6.3 4.7/10376=26...(11) HB3 TYR 119 - HD2 PRO 129 far 0 83 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 10370 from cnoeabs.peaks (5.26, 2.08, 31.98 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HB2 PRO 129 OK 100 100 100 100 5.5-5.8 9503/1.8=99, 4347/3.0=99...(31) Violated in 0 structures by 0.00 A. Peak 10371 from cnoeabs.peaks (5.27, 2.59, 31.98 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 128 + HB3 PRO 129 OK 99 99 100 100 4.8-5.0 9528/2.3=98...(39) Violated in 0 structures by 0.00 A. Peak 10375 from cnoeabs.peaks (8.72, 3.92, 50.80 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 10376 from cnoeabs.peaks (8.17, 3.92, 50.80 ppm; 6.25 A): 1 out of 1 assignment used, quality = 0.96: H GLU 131 + HD2 PRO 129 OK 96 96 100 100 3.7-4.3 10357/10275=78...(11) Violated in 0 structures by 0.00 A. Peak 10377 from cnoeabs.peaks (7.73, 3.92, 50.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H LEU 132 + HD2 PRO 129 OK 100 100 100 100 5.4-6.4 10403/3.6=99...(12) HD21 ASN 128 + HD2 PRO 129 OK 95 95 100 100 4.2-5.4 3.4/10275=99...(40) Violated in 0 structures by 0.00 A. Peak 10379 from cnoeabs.peaks (8.69, 2.26, 27.79 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H ASN 130 + HG3 PRO 129 OK 100 100 100 100 1.7-3.5 7620=100, 7619/1.8=91...(13) Violated in 0 structures by 0.00 A. Peak 10380 from cnoeabs.peaks (2.81, 2.17, 27.79 ppm; 5.20 A): 2 out of 7 assignments used, quality = 0.99: HB2 ASN 128 + HG2 PRO 129 OK 95 95 100 100 4.6-5.8 9526/2.3=85...(43) HB2 ASN 130 + HG2 PRO 129 OK 83 95 90 97 4.5-6.8 4.0/7619=67, ~9543=39...(9) HB3 TYR 119 - HG2 PRO 129 far 3 63 5 - 6.6-9.8 HB3 ASN 139 - HB3 LYS 86 far 0 64 0 - 7.2-15.2 HB2 ASN 139 - HB3 LYS 86 far 0 58 0 - 7.3-15.6 HB3 ASN 84 - HB3 LYS 86 far 0 32 0 - 8.0-8.9 HE3 LYS 114 - HG2 PRO 129 far 0 97 0 - 9.9-17.9 Violated in 9 structures by 0.04 A. Peak 10381 from cnoeabs.peaks (2.97, 2.17, 27.79 ppm; 5.26 A): 2 out of 5 assignments used, quality = 0.97: HB3 ASN 128 + HG2 PRO 129 OK 95 95 100 100 4.4-5.3 9525/2.3=98...(40) HA VAL 82 + HB3 LYS 86 OK 39 61 65 98 5.8-7.1 9972/6993=64, ~10053=47...(14) HE3 LYS 85 - HB3 LYS 86 poor 7 34 20 - 4.9-9.5 HE2 LYS 85 - HB3 LYS 86 far 2 43 5 - 5.0-9.5 HB2 PHE 106 - HB3 LYS 86 far 0 48 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 10382 from cnoeabs.peaks (2.82, 2.26, 27.79 ppm; 5.65 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 130 + HG3 PRO 129 OK 100 100 100 100 4.3-6.2 4417/7620=82...(11) HB2 ASN 128 + HG3 PRO 129 OK 60 60 100 100 3.6-5.7 1.8/9527=97, 3.0/9528=91...(46) HE3 LYS 114 - HG3 PRO 129 far 0 99 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 10383 from cnoeabs.peaks (2.80, 2.08, 31.98 ppm; 5.29 A): 3 out of 6 assignments used, quality = 1.00: HB2 ASN 128 + HB2 PRO 129 OK 99 99 100 100 5.2-6.0 9526/3.0=85, ~9516=70...(41) HB2 ASN 130 + HB2 PRO 129 OK 83 85 100 98 5.1-5.9 4.0/7617=64, ~9543=37...(10) HB2 ASP 40 + HB3 LYS 36 OK 36 50 95 76 3.4-7.6 10817/4.5=25, ~10790=24...(14) HB3 TYR 119 - HB2 PRO 129 far 4 78 5 - 5.5-10.0 HE3 LYS 114 - HB2 PRO 129 far 0 90 0 - 7.7-15.5 HB3 ASP 41 - HB3 LYS 36 far 0 75 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 10385 from cnoeabs.peaks (8.32, 2.94, 37.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: H ASN 128 + HB3 ASN 130 OK 92 92 100 100 6.6-8.2 10393/7646=93...(8) Violated in 19 structures by 0.69 A. Peak 10389 from cnoeabs.peaks (8.05, 2.82, 37.39 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HB2 ASN 130 OK 98 98 100 100 5.3-6.1 7674/4418=94...(6) Violated in 11 structures by 0.11 A. Peak 10391 from cnoeabs.peaks (7.84, 4.14, 58.26 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: H ALA 135 + HA GLU 131 OK 99 99 100 100 4.3-5.5 7733/4574=92...(9) Violated in 16 structures by 0.22 A. Peak 10392 from cnoeabs.peaks (8.06, 4.14, 58.26 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.90: H GLN 133 + HA GLU 131 OK 90 90 100 100 4.6-5.0 3.2/7711=85...(10) Violated in 0 structures by 0.00 A. Peak 10394 from cnoeabs.peaks (8.30, 2.45, 30.00 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: H ASN 128 + HB3 GLU 131 OK 99 99 100 100 2.7-4.0 9500/1.8=94, 9499/2.9=73...(18) Violated in 0 structures by 0.00 A. Peak 10395 from cnoeabs.peaks (8.30, 2.27, 36.46 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.87: H ASN 128 + HG2 GLU 131 OK 87 87 100 100 4.2-5.6 9499=93, 10396/1.8=78...(16) H VAL 71 - HG3 GLU 75 far 7 72 10 - 5.7-7.4 H THR 99 - HG3 GLU 90 far 2 43 5 - 5.8-13.1 H THR 99 - HG2 GLU 90 far 0 73 0 - 7.0-12.1 H VAL 71 - HG2 GLU 90 far 0 73 0 - 8.7-13.6 H VAL 71 - HG3 GLU 90 far 0 43 0 - 9.9-14.2 Violated in 16 structures by 0.46 A. Peak 10396 from cnoeabs.peaks (8.30, 2.44, 36.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + HG3 GLU 131 OK 100 100 100 100 3.0-4.9 9499/1.8=86, 9500/2.9=77...(17) Violated in 8 structures by 0.08 A. Peak 10400 from cnoeabs.peaks (7.00, 2.27, 36.81 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: HD22 ASN 128 + HG2 GLU 131 OK 100 100 100 100 3.6-5.4 9511=98, 10401/1.8=90...(23) HD22 ASN 130 - HG2 GLU 131 far 15 100 15 - 5.5-10.5 HZ PHE 67 - HG3 GLU 75 far 0 67 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 10401 from cnoeabs.peaks (7.01, 2.44, 36.81 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD22 ASN 128 + HG3 GLU 131 OK 93 93 100 100 2.4-5.0 9511/1.8=78, ~9514=60...(26) HD22 ASN 130 - HG3 GLU 131 far 14 93 15 - 5.1-10.6 Violated in 1 structures by 0.01 A. Peak 10402 from cnoeabs.peaks (4.59, 4.14, 58.26 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 129 + HA GLU 131 OK 96 96 100 100 6.3-6.8 10403/3.6=97...(7) HA ASN 130 + HA GLU 131 OK 73 73 100 100 4.7-4.9 2.9/9546=87, ~7628=86...(24) Violated in 0 structures by 0.00 A. Peak 10404 from cnoeabs.peaks (0.80, 2.09, 30.00 ppm; 3.94 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 80 + HB2 GLU 131 OK 99 99 100 100 2.6-4.4 8759=73, 2.1/8752=71...(25) HG LEU 42 - HB VAL 53 far 3 61 5 - 5.1-11.2 QD1 LEU 79 - HB2 GLU 131 far 0 78 0 - 5.7-10.6 QG2 THR 74 - HB2 GLU 131 far 0 83 0 - 6.2-12.1 QD2 LEU 126 - HB2 GLU 131 far 0 95 0 - 7.2-11.6 QD1 LEU 95 - HB3 LYS 61 far 0 66 0 - 8.3-15.2 QD2 LEU 95 - HB3 LYS 61 far 0 43 0 - 9.0-14.4 QD1 LEU 95 - HB VAL 53 far 0 60 0 - 10.0-15.5 Violated in 7 structures by 0.09 A. Peak 10405 from cnoeabs.peaks (0.89, 2.09, 30.00 ppm; 4.88 A): 2 out of 15 assignments used, quality = 1.00: QG2 VAL 80 + HB2 GLU 131 OK 100 100 100 100 1.8-4.1 8752=97, 2.1/10404=93...(36) QG1 VAL 53 + HB VAL 53 OK 62 62 100 100 2.1-2.1 2.1=100 HB3 LEU 42 - HB VAL 53 far 6 39 15 - 4.6-10.8 QG2 ILE 56 - HB VAL 53 far 5 34 15 - 6.3-9.3 QD1 ILE 101 - HB3 LYS 61 far 0 70 0 - 6.7-10.3 QG2 ILE 101 - HB3 LYS 61 far 0 67 0 - 6.7-10.8 QG1 VAL 63 - HB3 LYS 61 far 0 67 0 - 6.8-9.1 QG2 ILE 136 - HB3 GLU 142 far 0 77 0 - 7.1-9.7 QG2 ILE 56 - HB3 LYS 61 far 0 38 0 - 8.0-10.8 QG1 VAL 63 - HB VAL 53 far 0 61 0 - 8.3-13.0 QD1 LEU 97 - HB3 LYS 61 far 0 64 0 - 8.4-11.4 QG2 ILE 136 - HB VAL 53 far 0 61 0 - 8.6-14.1 QG2 ILE 136 - HB2 GLU 131 far 0 96 0 - 9.1-10.6 HB2 LEU 64 - HB VAL 53 far 0 42 0 - 9.1-14.3 QG2 ILE 101 - HB3 GLU 142 far 0 77 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 10406 from cnoeabs.peaks (1.47, 2.27, 36.81 ppm; 5.49 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 134 + HG2 GLU 131 OK 97 97 100 100 3.3-4.5 9639=96, 4574/4435=95...(9) HB2 LYS 76 + HG3 GLU 75 OK 59 63 95 100 4.6-7.2 6812/6810=69, ~8646=65...(26) HG LEU 126 - HG3 GLU 75 far 3 67 5 - 6.4-10.9 HG LEU 126 - HG2 GLU 131 far 0 99 0 - 7.2-12.3 HG3 LYS 86 - HG3 GLU 142 far 0 87 0 - 8.5-19.5 HD3 LYS 114 - HG3 GLU 142 far 0 60 0 - 9.7-22.7 HB3 LEU 29 - HG3 GLU 75 far 0 53 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.78, 1.26, 40.13 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HB2 LEU 132 OK 100 100 100 100 2.7-6.6 ~8738=92, ~8738=91...(28) QG1 VAL 80 + HB2 LEU 132 OK 85 85 100 100 3.6-5.5 2.1/9593=100, ~9987=99...(47) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 3.4-4.3 ~10422=89, ~10299=86...(31) QG2 VAL 73 + HB2 LEU 132 OK 34 78 45 98 7.0-9.4 ~9598=70, ~9597=68...(8) QG2 THR 74 - HB2 LEU 132 lone 7 99 40 17 5.4-10.8 ~11037=11, 2399/3198=3 QD2 LEU 126 - HB2 LEU 132 lone 3 95 45 7 5.5-10.1 2371/3198=3, 2387/2796=1 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.77, 1.92, 40.13 ppm; 6.20 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HB3 LEU 132 OK 97 97 100 100 2.9-4.6 10340/1.8=95...(35) QD1 LEU 79 + HB3 LEU 132 OK 93 93 100 100 1.8-6.6 ~8738=83, ~8738=82...(31) QG1 VAL 80 + HB3 LEU 132 OK 60 60 100 100 3.7-5.6 2.1/9947=100, ~8754=97...(46) QG2 VAL 73 + HB3 LEU 132 OK 23 96 25 94 7.4-9.5 ~9598=60, ~9597=58...(7) QD2 LEU 126 - HB3 LEU 132 poor 19 76 25 - 4.4-10.5 QG2 THR 74 - HB3 LEU 132 lone 3 90 25 12 6.4-11.3 ~11037=9, 10407/1.8=1 Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (7.85, 0.40, 25.33 ppm; 5.67 A): 2 out of 3 assignments used, quality = 1.00: H ALA 135 + QD2 LEU 132 OK 100 100 100 100 5.8-6.4 9631/2.1=98...(26) H TYR 119 + QD2 LEU 132 OK 71 100 100 71 2.9-6.1 7468/4503=31...(5) H THR 110 - QD2 LEU 132 poor 11 60 45 40 6.0-8.4 3.0/9572=15, ~9583=14...(4) Violated in 0 structures by 0.00 A. Peak 10410 from cnoeabs.peaks (8.19, 0.40, 25.33 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: H GLU 131 + QD2 LEU 132 OK 100 100 100 100 5.6-6.3 7659/7669=95...(6) H ILE 136 + QD2 LEU 132 OK 63 63 100 100 5.5-6.3 3.7/10318=77...(22) H ARG 124 - QD2 LEU 132 far 0 73 0 - 7.1-9.6 Violated in 4 structures by 0.02 A. Peak 10411 from cnoeabs.peaks (7.86, 0.59, 23.59 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: H ALA 135 + QD1 LEU 132 OK 99 99 100 100 3.3-4.6 4587/9628=89...(29) H TYR 119 - QD1 LEU 132 far 10 100 10 - 5.4-8.5 Violated in 1 structures by 0.01 A. Peak 10412 from cnoeabs.peaks (8.04, 0.59, 23.59 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.99: H GLN 133 + QD1 LEU 132 OK 99 99 100 100 2.8-4.2 4.6=100 H ARG 145 - QD1 LEU 132 far 0 63 0 - 8.6-15.6 H THR 51 - QD1 LEU 132 far 0 78 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 10413 from cnoeabs.peaks (8.21, 0.59, 23.59 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: H ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.1-3.8 7745/9628=80...(23) H THR 74 - QD1 LEU 132 far 0 99 0 - 7.5-9.0 H GLY 125 - QD1 LEU 132 far 0 93 0 - 8.3-11.2 H ARG 124 - QD1 LEU 132 far 0 100 0 - 9.0-11.8 H ARG 141 - QD1 LEU 132 far 0 93 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 10414 from cnoeabs.peaks (8.48, 0.59, 23.59 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.97: H VAL 80 + QD1 LEU 132 OK 93 93 100 100 2.6-4.5 4.0/8755=88, 2.8/9983=83...(14) H ASP 137 + QD1 LEU 132 OK 60 60 100 100 4.9-5.7 3.4/10413=78...(16) H LYS 123 - QD1 LEU 132 far 0 95 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 10415 from cnoeabs.peaks (7.14, 0.59, 23.59 ppm; 6.34 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 117 + QD1 LEU 132 OK 100 100 100 100 3.4-5.7 9310/9329=98...(16) QE PHE 45 - QD1 LEU 132 far 0 73 0 - 8.1-10.4 QE TYR 115 - QD1 LEU 132 far 0 95 0 - 8.3-10.9 QD PHE 106 - QD1 LEU 132 far 0 99 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 10416 from cnoeabs.peaks (6.55, 0.59, 23.59 ppm; 5.45 A): 2 out of 2 assignments used, quality = 0.84: QE TYR 117 + QD1 LEU 132 OK 78 92 85 100 3.4-7.4 4733=90, 8764/8755=85...(11) HZ3 TRP 88 + QD1 LEU 132 OK 29 83 50 69 5.9-7.8 9919/9597=44...(4) Violated in 4 structures by 0.14 A. Peak 10417 from cnoeabs.peaks (8.17, 1.26, 40.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.96: H GLU 131 + HB2 LEU 132 OK 96 96 100 100 4.3-5.6 4.5/7666=98, 7675/3.8=93...(9) H SER 138 - HB2 LEU 132 far 0 65 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 10418 from cnoeabs.peaks (8.19, 4.08, 57.69 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: H GLU 131 + HA LEU 132 OK 100 100 100 100 5.0-5.3 7659/2.8=98, 7655/3.6=77...(9) H ILE 136 + HA LEU 132 OK 63 63 100 100 3.9-5.0 3.7/4586=86, 3.1/7728=83...(15) H ARG 124 - HA LYS 34 far 0 44 0 - 8.5-22.5 Violated in 0 structures by 0.00 A. Peak 10419 from cnoeabs.peaks (4.00, 0.40, 25.33 ppm; 4.59 A): 2 out of 8 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 1.7-3.6 3686/9330=74...(20) HA LYS 114 + QD2 LEU 132 OK 41 100 50 82 5.1-7.5 3690/10301=27...(11) HB3 SER 127 - QD2 LEU 132 far 15 97 15 - 5.1-8.3 HA GLU 122 - QD2 LEU 132 far 0 100 0 - 6.5-10.9 HA GLU 81 - QD2 LEU 132 far 0 73 0 - 7.7-8.9 HA LEU 69 - QD2 LEU 132 far 0 100 0 - 8.1-10.4 HA LYS 123 - QD2 LEU 132 far 0 81 0 - 9.0-12.0 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (0.76, 0.59, 23.59 ppm; 2.75 A): 2 out of 9 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 99 99 100 100 1.4-2.0 9685=97, 9686/2.1=50...(31) QD1 LEU 79 + QD1 LEU 132 OK 81 87 100 94 1.6-3.5 ~8738=23, ~8738=22...(33) QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 4.8-6.4 QD2 LEU 126 - QD1 LEU 132 far 0 65 0 - 5.3-9.8 QG2 THR 74 - QD1 LEU 132 far 0 83 0 - 6.0-8.4 QD1 LEU 108 - QD1 LEU 132 far 0 89 0 - 6.2-9.1 QD2 LEU 95 - QD1 LEU 132 far 0 93 0 - 7.4-12.1 QD2 LEU 72 - QD1 LEU 132 far 0 100 0 - 8.8-11.6 QD1 LEU 72 - QD1 LEU 132 far 0 99 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 10421 from cnoeabs.peaks (1.52, 0.59, 23.59 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.2-3.5 9628=100, 10317/10004=57...(29) HB3 LEU 79 + QD1 LEU 132 OK 55 63 90 97 2.0-5.1 3.1/10420=25, ~8738=22...(33) HD3 LYS 114 - QD1 LEU 132 far 0 57 0 - 5.9-10.8 HG3 LYS 85 - QD1 LEU 132 far 0 100 0 - 7.4-9.9 HD2 LYS 76 - QD1 LEU 132 far 0 98 0 - 7.5-12.2 HG3 LYS 76 - QD1 LEU 132 far 0 100 0 - 8.5-10.8 HB2 GLU 122 - QD1 LEU 132 far 0 95 0 - 9.1-13.7 HB2 LYS 123 - QD1 LEU 132 far 0 99 0 - 9.9-14.3 Violated in 2 structures by 0.01 A. Peak 10422 from cnoeabs.peaks (1.65, 0.59, 23.59 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.99: HG13 ILE 136 + QD1 LEU 132 OK 99 99 100 100 1.8-3.6 2.1/9685=87, 9684=64...(33) HG2 ARG 140 - QD1 LEU 132 far 0 99 0 - 6.6-7.4 HB2 ARG 145 - QD1 LEU 132 far 0 78 0 - 6.9-17.4 HB2 LYS 114 - QD1 LEU 132 far 0 100 0 - 7.4-9.8 HG2 ARG 124 - QD1 LEU 132 far 0 90 0 - 7.5-11.7 HB2 LEU 95 - QD1 LEU 132 far 0 85 0 - 8.2-16.1 HG3 ARG 144 - QD1 LEU 132 far 0 57 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 10423 from cnoeabs.peaks (1.77, 0.59, 23.59 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.90: HB ILE 83 + QD1 LEU 132 OK 90 90 100 100 2.8-5.1 3.2/10004=91...(20) HB3 ARG 145 - QD1 LEU 132 far 0 76 0 - 6.2-18.2 HG3 ARG 140 - QD1 LEU 132 far 0 60 0 - 6.4-7.2 HB2 ARG 49 - QD1 LEU 132 far 0 63 0 - 8.0-10.9 HG LEU 95 - QD1 LEU 132 far 0 97 0 - 9.0-14.2 HG2 PRO 57 - QD1 LEU 132 far 0 92 0 - 9.9-12.6 Violated in 1 structures by 0.02 A. Peak 10424 from cnoeabs.peaks (2.19, 0.40, 25.33 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.99: HB2 MET 113 + QD2 LEU 132 OK 99 99 100 100 1.5-4.8 3724/9330=99...(24) HG2 PRO 129 + QD2 LEU 132 OK 48 97 50 99 6.1-8.6 3.8/9591=82...(5) HB2 MET 46 - QD2 LEU 132 far 10 99 10 - 6.3-9.3 HB3 PRO 57 - QD2 LEU 132 far 0 100 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 10426 from cnoeabs.peaks (1.90, 2.42, 33.16 ppm; 3.46 A): 3 out of 16 assignments used, quality = 0.98: HB ILE 136 + HG3 GLN 133 OK 95 97 100 97 3.3-4.7 4602/4.0=35...(25) HB3 LYS 48 + HG3 GLN 47 OK 41 62 70 94 3.8-6.5 10474/3.0=27...(23) HB3 LYS 48 + HG2 GLN 47 OK 32 62 55 94 3.6-5.9 10474/3.0=27...(23) HB3 LEU 132 - HG3 GLN 133 far 8 78 10 - 3.0-7.9 HB3 LEU 132 - HG2 GLN 133 far 8 78 10 - 4.2-8.3 HB ILE 136 - HG2 GLN 133 far 5 97 5 - 4.9-6.0 HB2 ARG 140 - HG3 GLN 133 far 0 71 0 - 5.9-9.6 HB2 PRO 118 - HG3 GLN 133 far 0 85 0 - 6.0-12.5 HB2 PRO 118 - HG2 GLN 133 far 0 85 0 - 6.2-11.9 HB3 ARG 140 - HG3 GLN 133 far 0 97 0 - 6.4-10.7 HB2 ARG 140 - HG2 GLN 133 far 0 71 0 - 7.2-10.7 HB3 ARG 140 - HG2 GLN 133 far 0 97 0 - 7.4-11.8 HB3 ARG 141 - HG3 GLN 133 far 0 93 0 - 8.7-12.4 HG13 ILE 83 - HG3 GLN 133 far 0 96 0 - 8.9-12.4 HB3 LYS 48 - HG2 GLN 133 far 0 65 0 - 9.9-16.2 HB3 ARG 141 - HG2 GLN 133 far 0 93 0 - 10.0-13.4 Violated in 11 structures by 0.09 A. Peak 10427 from cnoeabs.peaks (1.62, 2.42, 33.16 ppm; 4.78 A): 2 out of 17 assignments used, quality = 0.90: HG3 LYS 48 + HG2 GLN 47 OK 72 72 100 99 2.7-5.9 1.8/9822=38, 1183/4.9=38...(21) HG3 LYS 48 + HG3 GLN 47 OK 65 72 90 100 2.9-6.5 2.9/10303=51...(21) HG2 ARG 140 - HG3 GLN 133 poor 17 57 30 - 5.1-9.7 HG13 ILE 136 - HG3 GLN 133 poor 15 60 25 - 4.9-6.9 HG3 ARG 49 - HG3 GLN 47 far 9 95 10 - 6.2-8.1 HG3 ARG 49 - HG2 GLN 133 far 5 97 5 - 5.6-12.8 HG13 ILE 136 - HG2 GLN 133 far 3 60 5 - 5.9-8.4 HG3 ARG 49 - HG2 GLN 47 far 0 95 0 - 6.6-9.1 HG3 ARG 49 - HG3 GLN 133 far 0 97 0 - 6.6-13.7 HG2 ARG 140 - HG2 GLN 133 far 0 57 0 - 6.6-11.1 HB2 LYS 114 - HG3 GLN 133 far 0 68 0 - 8.7-12.5 HB2 LYS 114 - HG2 GLN 47 far 0 65 0 - 8.7-13.2 HG2 ARG 141 - HG3 GLN 133 far 0 87 0 - 9.3-15.0 HB2 LYS 114 - HG3 GLN 47 far 0 65 0 - 9.5-13.6 HG2 ARG 144 - HG3 GLN 133 far 0 78 0 - 9.7-16.6 HB2 LYS 114 - HG2 GLN 133 far 0 68 0 - 9.7-13.3 HB2 LEU 79 - HG3 GLN 133 far 0 60 0 - 10.0-13.4 Violated in 1 structures by 0.03 A. Peak 10428 from cnoeabs.peaks (1.46, 2.42, 33.16 ppm; 4.31 A): 4 out of 7 assignments used, quality = 1.00: HG2 LYS 48 + HG3 GLN 47 OK 85 90 95 99 4.2-6.1 2.9/10303=45...(20) QB ALA 134 + HG3 GLN 133 OK 75 89 85 100 4.5-6.2 9638/2.9=60...(26) HG2 LYS 48 + HG2 GLN 47 OK 72 90 80 99 3.4-6.5 1172/4.9=41...(20) QB ALA 134 + HG2 GLN 133 OK 71 89 80 100 4.5-6.3 9638/2.9=60...(26) HB3 LYS 114 - HG3 GLN 133 far 0 76 0 - 9.1-13.3 HB3 LYS 114 - HG2 GLN 47 far 0 72 0 - 9.2-13.6 HB3 LYS 114 - HG2 GLN 133 far 0 76 0 - 9.9-13.7 Violated in 1 structures by 0.00 A. Peak 10429 from cnoeabs.peaks (0.76, 2.42, 33.16 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 136 + HG3 GLN 133 OK 100 100 100 100 3.3-4.5 9618/4.0=64, 9608/3.5=56...(26) QD1 ILE 136 + HG2 GLN 133 OK 100 100 100 100 4.6-5.6 9618/4.0=64, 9608/3.5=56...(25) QD1 LEU 79 - HG3 GLN 133 far 0 76 0 - 7.2-10.0 QD1 LEU 79 - HG2 GLN 133 far 0 76 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 10431 from cnoeabs.peaks (1.38, 3.83, 58.15 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 132 + HA GLN 133 OK 100 100 100 100 2.8-4.3 7681/2.8=79, 2.1/9620=74...(18) HD2 LYS 114 - HA GLN 133 far 3 60 5 - 6.1-12.4 HB2 ARG 109 - HA GLN 133 far 0 100 0 - 7.0-11.2 HG2 ARG 49 - HA GLN 133 far 0 99 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 10433 from cnoeabs.peaks (8.22, 2.42, 33.16 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: H ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.4-5.7 7740/4.0=75...(20) H ILE 136 + HG2 GLN 133 OK 80 100 80 100 5.9-6.9 7740/4.0=75...(17) H ARG 141 - HG3 GLN 133 far 0 81 0 - 8.2-11.7 H ARG 141 - HG2 GLN 133 far 0 80 0 - 9.6-12.6 Violated in 4 structures by 0.07 A. Peak 10434 from cnoeabs.peaks (8.21, 2.14, 27.86 ppm; 5.00 A): 3 out of 5 assignments used, quality = 1.00: H ILE 136 + HB2 GLN 133 OK 100 100 100 100 5.5-5.7 7740/3.0=86, 7725/4.5=63...(17) H ILE 136 + HB3 GLN 133 OK 100 100 100 100 5.2-5.6 7740/3.0=86, 7725/4.5=63...(17) H GLU 131 + HB3 GLN 133 OK 38 63 80 76 5.1-7.5 7675/4.0=42, 3.6/4415=39 H GLU 131 - HB2 GLN 133 poor 18 63 40 70 5.2-7.1 7675/4.0=42, 3.6/4415=39 H ARG 141 - HB3 GLN 133 far 0 96 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 10438 from cnoeabs.peaks (8.68, 2.42, 33.16 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.81: H VAL 53 + HG2 GLN 47 OK 60 94 90 71 4.2-6.9 3.6/10477=35, 3.9/452=20...(10) H VAL 53 + HG3 GLN 47 OK 53 94 80 71 4.9-7.0 3.6/10477=35, 3.9/452=19...(10) H ASN 130 - HG2 GLN 133 poor 20 99 20 - 5.1-8.2 H ASN 130 - HG3 GLN 133 far 10 99 10 - 6.1-9.1 Violated in 13 structures by 0.24 A. Peak 10439 from cnoeabs.peaks (3.96, 2.42, 33.16 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 48 + HG3 GLN 47 OK 97 98 100 100 2.8-5.4 9821=45, 3.0/10303=40...(25) HA LYS 48 + HG2 GLN 47 OK 97 98 100 99 3.0-5.4 9821=45, 9821/1.8=36...(25) HD3 PRO 129 - HG3 GLN 133 far 0 90 0 - 8.4-12.9 HD3 PRO 129 - HG2 GLN 133 far 0 90 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 10442 from cnoeabs.peaks (0.41, 1.52, 18.21 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 132 + QB ALA 135 OK 95 95 100 100 4.7-5.6 2.1/9628=100...(26) QG2 VAL 82 + QB ALA 135 OK 41 97 45 93 5.9-7.6 8857/10452=57...(10) Violated in 2 structures by 0.01 A. Peak 10443 from cnoeabs.peaks (0.68, 1.52, 18.21 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 83 + QB ALA 135 OK 100 100 100 100 2.8-4.3 2541/10017=68, 10002=67...(30) QD1 LEU 87 - QB ALA 135 far 0 57 0 - 6.3-8.7 HB3 LEU 116 - QB ALA 135 far 0 100 0 - 9.5-12.9 Violated in 16 structures by 0.34 A. Peak 10444 from cnoeabs.peaks (0.87, 1.52, 18.21 ppm; 2.73 A): 2 out of 4 assignments used, quality = 0.97: QG2 ILE 83 + QB ALA 135 OK 88 89 100 99 1.6-2.8 10017=79, 2.1/9643=42...(28) QG2 VAL 80 + QB ALA 135 OK 78 81 100 97 2.8-3.9 2.1/9627=52...(24) QG2 ILE 136 - QB ALA 135 far 0 97 0 - 4.9-5.1 QD1 LEU 64 - QB ALA 135 far 0 95 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 10445 from cnoeabs.peaks (6.64, 4.26, 54.53 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: HD21 ASN 84 + HA ALA 135 OK 99 99 100 100 1.8-5.2 8848/2.1=96, 8841=96...(7) HE22 GLN 111 - HA LEU 95 far 0 81 0 - 9.3-19.4 Violated in 3 structures by 0.03 A. Peak 10446 from cnoeabs.peaks (6.96, 4.26, 54.53 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.93: HD21 ASN 139 + HA ALA 135 OK 93 93 100 100 3.6-4.8 9745=90, 9732/2.1=83...(11) QD PHE 23 - HA LEU 95 poor 11 56 20 - 4.4-14.8 QD PHE 38 - HA LEU 95 far 0 86 0 - 8.7-14.7 HD2 HIS 10 - HA LEU 95 far 0 72 0 - 8.7-28.8 Violated in 0 structures by 0.00 A. Peak 10447 from cnoeabs.peaks (8.05, 4.21, 54.36 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HA ALA 134 OK 98 98 100 100 5.3-5.5 7714/2.8=89, 9660/2.1=88...(14) Violated in 20 structures by 0.88 A. Peak 10448 from cnoeabs.peaks (8.15, 4.21, 54.36 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.96: H SER 138 + HA ALA 134 OK 96 97 100 99 4.0-4.9 7779/4573=65...(9) H GLU 131 - HA ALA 134 far 0 63 0 - 7.2-7.8 Violated in 17 structures by 0.35 A. Peak 10450 from cnoeabs.peaks (8.45, 1.52, 18.21 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + QB ALA 135 OK 100 100 100 100 4.7-4.9 7759/7745=83...(23) Violated in 20 structures by 0.44 A. Peak 10451 from cnoeabs.peaks (8.04, 1.52, 18.21 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: H GLN 133 + QB ALA 135 OK 100 100 100 100 5.2-5.5 3.6/4586=88...(17) H ARG 144 - QB ALA 135 far 0 95 0 - 8.8-13.7 Violated in 20 structures by 0.16 A. Peak 10452 from cnoeabs.peaks (8.89, 1.52, 18.21 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + QB ALA 135 OK 100 100 100 100 2.9-5.1 6925/10017=84...(17) H MET 113 - QB ALA 135 far 0 78 0 - 6.5-8.7 Violated in 3 structures by 0.09 A. Peak 10453 from cnoeabs.peaks (7.80, 0.76, 13.00 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.95: HE22 GLN 133 + QD1 ILE 136 OK 93 98 95 100 3.5-6.4 9608=93, 9607/4617=87...(18) H THR 110 + QD1 ILE 136 OK 26 65 55 72 3.5-7.7 10456/4617=22...(11) Violated in 1 structures by 0.06 A. Peak 10454 from cnoeabs.peaks (7.91, 0.76, 13.00 ppm; 4.89 A): 3 out of 3 assignments used, quality = 0.96: HD22 ASN 139 + QD1 ILE 136 OK 78 95 85 98 4.1-6.5 9735/9689=59...(14) H ASN 139 + QD1 ILE 136 OK 74 87 85 100 5.2-6.5 9727/4617=67...(13) H ILE 83 + QD1 ILE 136 OK 37 98 50 76 5.1-8.0 6910/11135=35...(6) Violated in 17 structures by 0.18 A. Peak 10455 from cnoeabs.peaks (8.06, 0.76, 13.00 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.90: H GLN 133 + QD1 ILE 136 OK 90 90 100 100 3.0-4.1 2.8/9618=94...(35) H ARG 144 - QD1 ILE 136 far 0 60 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 10456 from cnoeabs.peaks (7.80, 0.88, 16.73 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.97: HE22 GLN 133 + QG2 ILE 136 OK 96 96 100 100 3.3-5.4 9607=93, 1.7/9665=85...(16) H THR 110 + QG2 ILE 136 OK 36 73 85 57 3.4-6.5 4.6/10338=14...(8) Violated in 5 structures by 0.13 A. Peak 10457 from cnoeabs.peaks (8.00, 0.88, 16.73 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: H ARG 140 + QG2 ILE 136 OK 100 100 100 100 2.7-3.8 9738=93, 7827/11575=77...(24) H ARG 145 - QG2 ILE 136 poor 20 98 20 - 4.2-10.7 H THR 51 - QG2 ILE 136 far 5 92 5 - 6.0-11.5 H GLN 47 - QG2 ILE 136 far 0 99 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 10458 from cnoeabs.peaks (7.81, 1.91, 37.90 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.78: HE22 GLN 133 + HB ILE 136 OK 78 78 100 100 3.0-5.8 ~9665=76, ~9610=74...(14) H THR 110 - HB ILE 136 far 5 93 5 - 6.1-9.7 Violated in 2 structures by 0.05 A. Peak 10459 from cnoeabs.peaks (9.46, 1.91, 37.90 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10461 from cnoeabs.peaks (4.47, 1.65, 28.66 ppm; 5.40 A): 3 out of 6 assignments used, quality = 1.00: HA ASP 137 + HG13 ILE 136 OK 100 100 100 100 6.2-6.6 9679/2.3=100...(30) HA SER 44 + HD2 LYS 48 OK 64 79 90 90 4.2-8.1 6430/6.0=47...(14) HA SER 44 + HD3 LYS 48 OK 46 54 95 89 4.3-8.1 6430/6.0=47...(14) HA ASP 41 - HD3 LYS 48 far 0 52 0 - 6.9-11.5 HA ASP 41 - HD2 LYS 48 far 0 76 0 - 7.1-11.0 HA SER 103 - HD3 LYS 93 far 0 95 0 - 9.1-19.2 Violated in 1 structures by 0.03 A. Peak 10462 from cnoeabs.peaks (2.80, 0.88, 16.73 ppm; 5.06 A): 3 out of 7 assignments used, quality = 1.00: HB3 ASN 139 + QG2 ILE 136 OK 100 100 100 100 3.2-4.9 4695/4612=71...(31) HB2 ASN 139 + QG2 ILE 136 OK 87 87 100 100 2.8-5.3 4.0/9727=68...(29) HE3 LYS 114 + QG2 ILE 136 OK 38 92 55 75 2.3-9.2 10752/4617=35...(12) HG3 GLN 111 - QG2 ILE 136 far 0 71 0 - 6.7-10.0 HB3 ASN 84 - QG2 ILE 136 far 0 73 0 - 8.6-11.2 HB3 TYR 119 - QG2 ILE 136 far 0 76 0 - 8.7-13.4 HB2 ASN 130 - QG2 ILE 136 far 0 87 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10463 from cnoeabs.peaks (3.23, 0.88, 16.73 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: HD2 ARG 140 + QG2 ILE 136 OK 100 100 100 100 1.8-3.5 2.9/11575=64...(38) HD3 ARG 140 + QG2 ILE 136 OK 97 97 100 100 2.0-3.5 2.9/11575=64...(50) HB3 TYR 117 - QG2 ILE 136 far 10 98 10 - 5.2-9.1 HB2 TYR 112 - QG2 ILE 136 far 0 68 0 - 5.6-9.1 HD2 ARG 141 - QG2 ILE 136 far 0 71 0 - 6.2-9.5 HD3 ARG 141 - QG2 ILE 136 far 0 81 0 - 6.4-9.6 HD2 PRO 52 - QG2 ILE 136 far 0 60 0 - 7.7-12.8 HG3 MET 46 - QG2 ILE 136 far 0 96 0 - 8.0-13.5 Violated in 0 structures by 0.00 A. Peak 10465 from cnoeabs.peaks (1.53, 0.99, 28.66 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 135 + HG12 ILE 136 OK 98 98 100 100 3.1-4.6 9689/2.1=97, 11611=97...(21) HB3 LEU 79 - HG12 ILE 136 far 9 87 10 - 5.8-9.5 HG3 LYS 85 - HG12 ILE 136 far 0 96 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 10466 from cnoeabs.peaks (1.99, 0.76, 13.00 ppm; 2.78 A): 1 out of 5 assignments used, quality = 1.00: QE MET 113 + QD1 ILE 136 OK 100 100 100 100 1.5-3.2 9331=98, 9329/9685=46...(25) HB2 GLN 111 - QD1 ILE 136 far 0 99 0 - 6.4-10.5 QE MET 59 - QD1 ILE 136 far 0 100 0 - 8.6-12.0 HG3 GLU 122 - QD1 ILE 136 far 0 95 0 - 8.7-13.2 HB3 ARG 124 - QD1 ILE 136 far 0 89 0 - 9.5-12.6 Violated in 5 structures by 0.06 A. Peak 10467 from cnoeabs.peaks (1.26, 0.76, 13.00 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 3.4-4.3 3.2/9685=75, 3.2/9686=69...(30) QB ALA 104 - QD1 ILE 136 far 0 85 0 - 9.3-12.4 Violated in 9 structures by 0.06 A. Peak 10468 from cnoeabs.peaks (1.68, 4.26, 60.42 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.95: HG3 ARG 141 + HA SER 138 OK 95 100 95 100 2.7-6.3 2.8/9717=83...(15) HG2 ARG 140 - HA SER 138 far 11 73 15 - 5.8-7.4 HB2 ARG 145 - HA SER 138 far 0 97 0 - 6.3-15.5 HG13 ILE 136 - HA SER 138 far 0 71 0 - 8.5-9.8 HD2 LYS 86 - HA SER 138 far 0 78 0 - 9.1-13.9 Violated in 12 structures by 0.35 A. Peak 10469 from cnoeabs.peaks (1.81, 4.26, 60.42 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.92: HB2 ARG 141 + HA SER 138 OK 92 98 95 99 4.0-5.5 1.8/9717=79...(13) HB3 ARG 145 - HA SER 138 far 0 76 0 - 8.0-16.2 HD3 LYS 86 - HA SER 138 far 0 93 0 - 8.9-13.6 Violated in 20 structures by 0.71 A. Peak 10470 from cnoeabs.peaks (2.77, 4.26, 60.42 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.73: HB3 ASP 137 + HA SER 138 OK 73 73 100 100 4.0-5.6 1.8/9716=83...(13) HE2 LYS 114 - HA SER 138 far 0 97 0 - 7.8-17.5 HB3 ASN 84 - HA SER 138 far 0 97 0 - 8.7-14.3 Violated in 7 structures by 0.31 A. Peak 10472 from cnoeabs.peaks (4.46, 4.26, 60.42 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 137 + HA SER 138 OK 99 99 100 100 4.8-4.9 7777/2.9=83, 4.9=70...(22) HA ASN 84 - HA SER 138 far 0 78 0 - 7.3-12.9 Violated in 20 structures by 0.44 A. Peak 10473 from cnoeabs.peaks (3.70, 4.01, 62.85 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.78: HA ILE 136 + HB3 SER 138 OK 68 77 95 93 4.6-5.7 3.6/10475=41...(16) HA THR 107 + HB2 SER 103 OK 30 69 65 66 4.0-6.9 3.0/7258=33, 3448=28...(5) HA ILE 136 - HB2 SER 138 far 4 77 5 - 5.2-6.4 HA LEU 108 - HA VAL 63 far 0 54 0 - 7.2-10.9 HA LEU 108 - HB2 SER 103 far 0 53 0 - 7.5-9.9 HA THR 107 - HA VAL 63 far 0 71 0 - 8.7-12.5 Violated in 15 structures by 0.39 A. Peak 10476 from cnoeabs.peaks (3.70, 4.46, 56.38 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.8-5.0 4612/9679=81, 5.0=71...(29) Violated in 20 structures by 0.46 A. Peak 10480 from cnoeabs.peaks (8.45, 4.26, 60.42 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + HA SER 138 OK 100 100 100 100 5.4-5.7 7776/2.9=92...(14) Violated in 20 structures by 0.89 A. Peak 10481 from cnoeabs.peaks (8.44, 4.00, 62.89 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.97: H ASP 137 + HB3 SER 138 OK 97 97 100 100 4.7-5.9 10475=96, 7776/4.0=75...(21) H ASP 137 - HB2 SER 138 poor 19 97 20 - 4.8-6.5 H LYS 61 - HB3 SER 100 far 3 68 5 - 6.1-13.4 H LYS 61 - HB2 SER 103 far 0 42 0 - 7.3-15.4 H GLY 15 - HB3 SER 100 far 0 62 0 - 9.6-20.6 Violated in 20 structures by 0.29 A. Peak 10482 from cnoeabs.peaks (6.95, 4.00, 62.89 ppm; 5.57 A): 2 out of 6 assignments used, quality = 1.00: HD21 ASN 139 + HB3 SER 138 OK 100 100 100 100 3.2-4.3 10492/4.0=65...(14) HD21 ASN 139 + HB2 SER 138 OK 100 100 100 100 3.7-5.9 10492/4.0=65...(14) HD2 HIS 10 - HB3 SER 100 far 2 48 5 - 5.6-28.7 HD2 HIS 10 - HB2 SER 103 far 0 28 0 - 7.1-29.2 QD PHE 23 - HB3 SER 100 far 0 70 0 - 7.8-25.0 QD TYR 112 - HB2 SER 103 far 0 32 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 10485 from cnoeabs.peaks (4.64, 4.26, 60.42 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.6-4.7 4.8=100 HG1 THR 110 - HA SER 138 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 10486 from cnoeabs.peaks (4.65, 4.00, 62.89 ppm; 3.89 A): 2 out of 11 assignments used, quality = 1.00: HA ASN 139 + HB3 SER 138 OK 98 100 100 98 4.0-5.0 10350/3.0=44...(19) HA ASN 139 + HB2 SER 138 OK 89 100 90 98 4.1-5.6 10350/3.0=44...(19) HA MET 11 - HB3 SER 100 far 7 70 10 - 4.8-25.7 HA MET 11 - HB2 SER 103 far 0 43 0 - 7.2-25.9 HG1 THR 110 - HB3 SER 138 far 0 99 0 - 7.6-12.1 HG1 THR 110 - HB2 SER 138 far 0 99 0 - 8.1-13.0 HG1 THR 110 - HB2 SER 103 far 0 48 0 - 8.4-12.0 HA ASN 139 - HB2 SER 103 far 0 50 0 - 8.9-14.2 HA LEU 87 - HB2 SER 103 far 0 46 0 - 8.9-14.8 HA GLN 62 - HB3 SER 100 far 0 74 0 - 9.4-15.8 HA GLN 111 - HB2 SER 103 far 0 48 0 - 9.4-13.6 Violated in 17 structures by 0.05 A. Peak 10487 from cnoeabs.peaks (4.27, 2.83, 39.41 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.79: HA ARG 140 + HB2 ASN 139 OK 79 79 100 100 3.9-4.6 10370/3.0=58, 10497=47...(19) HA SER 138 - HB2 ASN 139 poor 20 79 25 - 5.7-6.6 HA ALA 135 - HB2 ASN 139 far 4 77 5 - 5.8-8.2 HA GLU 142 - HB2 ASN 139 far 3 57 5 - 5.2-8.9 Violated in 10 structures by 0.05 A. Peak 10488 from cnoeabs.peaks (7.36, 2.82, 39.01 ppm; 6.53 A): 2 out of 6 assignments used, quality = 0.91: QD PHE 43 + HB2 ASP 40 OK 72 73 100 98 4.2-7.1 ~875=64, ~875=50...(11) H ASP 41 + HB2 ASP 40 OK 68 68 100 100 2.1-3.7 4.4=100 H ARG 109 - HB3 ASN 139 poor 14 47 30 - 7.0-9.4 H LYS 114 - HB2 ASN 139 far 8 78 10 - 5.6-13.0 H ARG 109 - HB2 ASN 139 lone 5 87 45 13 7.0-9.7 4.3/9740=6, 4.0/9741=4 H LYS 114 - HB3 ASN 139 far 2 41 5 - 6.6-12.7 Violated in 0 structures by 0.00 A. Peak 10490 from cnoeabs.peaks (8.17, 2.82, 39.01 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.65: H SER 138 + HB2 ASN 139 OK 48 76 65 98 4.8-6.4 7790/4.0=58...(15) H GLU 142 + HB2 ASN 139 OK 33 73 75 59 4.9-6.7 ~10379=35, 10509/4.6=32...(6) H SER 138 - HB3 ASN 139 poor 20 39 50 - 4.7-6.5 H GLU 142 - HB3 ASN 139 poor 15 38 70 58 4.7-6.8 ~10379=35, 10509/4.6=32...(4) H THR 107 - HB2 ASN 139 far 0 90 0 - 7.8-11.4 H THR 107 - HB3 ASN 139 far 0 50 0 - 8.1-11.0 Violated in 15 structures by 0.36 A. Peak 10493 from cnoeabs.peaks (1.73, 2.80, 39.01 ppm; 5.14 A): 5 out of 9 assignments used, quality = 1.00: HG3 ARG 140 + HB3 ASN 139 OK 97 98 100 99 3.1-5.6 7827/4.6=72, ~10374=40...(18) HG3 ARG 140 + HB2 ASN 139 OK 57 58 100 99 3.2-5.6 7827/4.6=72, ~10374=40...(16) HB3 ARG 144 + HB3 ASN 139 OK 40 100 65 62 1.6-12.1 9731/3.5=20, 9734/3.5=16...(13) HB ILE 83 + HB3 ASN 139 OK 27 78 35 99 4.5-11.2 ~9729=72, 2.1/10006=39...(15) HB3 ARG 144 + HB2 ASN 139 OK 23 61 65 57 1.9-11.3 9731/3.5=20, 9734/3.5=16...(11) HB ILE 83 - HB2 ASN 139 poor 8 41 20 - 5.3-10.5 HB3 ARG 109 - HB3 ASN 139 lone 6 98 75 8 4.8-8.7 ~9740=4, 11118/10494=4 HB3 ARG 109 - HB2 ASN 139 lone 5 58 75 11 5.0-8.9 11118/9742=6, 2.8/9740=3 HB2 ARG 49 - HB2 ASN 139 far 0 57 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 10494 from cnoeabs.peaks (1.89, 2.80, 39.01 ppm; 6.00 A): 10 out of 14 assignments used, quality = 1.00: HB3 ARG 140 + HB3 ASN 139 OK 100 100 100 100 5.5-7.4 ~10487=75, 7825/4.6=71...(18) HB ILE 136 + HB3 ASN 139 OK 78 78 100 100 5.2-7.5 3.0/4695=88, ~4687=72...(25) HB3 ARG 141 + HB3 ASN 139 OK 65 100 100 66 6.5-7.2 4723/4.6=40...(5) HB3 ARG 140 + HB2 ASN 139 OK 61 61 100 100 5.4-6.5 7825/4.6=71, ~10374=67...(15) HG13 ILE 83 + HB3 ASN 139 OK 58 73 80 99 5.0-9.5 ~9729=75, ~10015=44...(18) HB2 ARG 144 + HB3 ASN 139 OK 44 87 55 92 2.8-13.3 9730/3.5=79...(13) HB ILE 136 + HB2 ASN 139 OK 41 41 100 100 5.3-7.2 ~4695=69, 3.0/4687=56...(25) HB3 ARG 141 + HB2 ASN 139 OK 35 61 100 57 6.3-7.3 4723/4.6=40, 9725/4.0=14...(5) HG13 ILE 83 + HB2 ASN 139 OK 27 38 75 97 5.6-9.1 3.2/9729=58, ~10015=44...(15) HB2 ARG 144 + HB2 ASN 139 OK 23 47 55 90 3.5-12.6 9730/3.5=79, ~10362=13...(10) HB2 LYS 86 - HB3 ASN 139 poor 14 68 20 - 5.7-13.8 HB2 LYS 86 - HB2 ASN 139 poor 12 35 35 - 6.3-14.3 HB3 LYS 85 - HB2 ASN 139 far 0 31 0 - 9.2-16.9 HB3 LYS 85 - HB3 ASN 139 far 0 63 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 10495 from cnoeabs.peaks (1.63, 2.80, 39.01 ppm; 5.14 A): 5 out of 14 assignments used, quality = 0.93: HG2 ARG 140 + HB3 ASN 139 OK 64 65 100 98 3.3-6.5 7826/4.6=47, ~10374=40...(17) HG13 ILE 136 + HB3 ASN 139 OK 44 68 65 99 4.3-7.9 3.7/4695=63...(14) HG2 ARG 140 + HB2 ASN 139 OK 32 33 100 96 3.4-5.6 7826/4.6=47, ~10374=40...(15) HG13 ILE 136 + HB2 ASN 139 OK 27 35 80 97 4.4-7.5 3.7/4687=41, ~10752=39...(14) HG3 ARG 144 + HB3 ASN 139 OK 26 97 60 45 2.0-12.3 3.0/10493=11, ~10362=8...(12) HG2 ARG 144 - HB2 ASN 139 poor 16 36 45 - 3.2-11.9 HG2 ARG 144 - HB3 ASN 139 poor 16 71 50 44 3.6-12.3 3.0/10493=11, ~10362=8...(12) HG3 ARG 144 - HB2 ASN 139 poor 14 56 65 39 2.0-11.7 ~10493=8, ~10362=8...(10) HB2 LYS 114 - HB3 ASN 139 far 4 76 5 - 6.2-15.2 HB2 LYS 114 - HB2 ASN 139 far 2 39 5 - 5.6-16.0 HG2 ARG 141 - HB3 ASN 139 far 0 81 0 - 7.6-9.5 HG2 ARG 141 - HB2 ASN 139 far 0 43 0 - 7.9-9.8 HG LEU 108 - HB2 ASN 139 far 0 44 0 - 9.2-13.5 HG LEU 108 - HB3 ASN 139 far 0 83 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 10496 from cnoeabs.peaks (0.88, 1.93, 30.10 ppm; 5.52 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.2-4.0 11575/4718=93...(59) QG2 VAL 80 + HB2 PRO 118 OK 31 90 40 87 3.4-9.2 8762/2.3=35...(9) QG2 ILE 83 - HB2 ARG 140 poor 19 71 40 69 5.9-9.8 11015/2.9=24...(9) HB3 LEU 42 - HB3 GLU 122 far 2 35 5 - 7.0-11.9 QG2 ILE 136 - HB2 PRO 118 far 0 98 0 - 7.7-12.3 QG2 ILE 83 - HB2 PRO 118 far 0 66 0 - 8.5-13.9 QG2 VAL 80 - HB3 GLU 122 far 0 34 0 - 8.7-12.6 HB3 LEU 42 - HB2 PRO 118 far 0 91 0 - 8.9-12.7 QG1 VAL 53 - HB2 ARG 140 far 0 71 0 - 9.0-16.5 QG1 VAL 53 - HB2 PRO 118 far 0 66 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 10497 from cnoeabs.peaks (2.83, 4.28, 57.11 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 139 + HA ARG 140 OK 100 100 100 100 3.9-4.6 10487=99, 3.0/10370=65...(18) HB3 ASN 139 + HA ARG 140 OK 73 73 100 100 4.3-5.5 1.8/10487=84...(19) HE3 LYS 114 - HA ARG 140 far 0 99 0 - 6.6-15.0 Violated in 0 structures by 0.00 A. Peak 10498 from cnoeabs.peaks (4.46, 1.74, 27.04 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 137 + HG3 ARG 140 OK 99 99 100 100 2.2-3.9 9703=85, 4712/4718=69...(21) HA SER 103 - HG3 ARG 89 far 0 60 0 - 6.3-12.6 HA ASN 84 - HG3 ARG 140 far 0 78 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 10499 from cnoeabs.peaks (4.46, 3.23, 43.40 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.90: HA ASP 137 + HD2 ARG 140 OK 79 89 90 99 4.0-5.6 9703/2.9=52, 4712/3.4=50...(20) HA ASP 137 + HD3 ARG 140 OK 51 65 80 99 3.9-5.5 9703/2.9=52, 4712/3.4=50...(19) HA SER 103 - HD2 ARG 89 far 0 80 0 - 5.9-12.9 HA SER 103 - HD3 ARG 89 far 0 100 0 - 7.0-12.9 Violated in 19 structures by 0.41 A. Peak 10502 from cnoeabs.peaks (3.94, 4.24, 56.73 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.88: HA2 GLY 143 + HA GLU 142 OK 77 78 100 99 4.3-4.5 10518=75, 7870/3.6=65...(10) HA3 GLY 143 + HA GLU 142 OK 48 50 100 97 4.4-5.2 1.8/10518=67...(9) HA3 GLY 143 - HA ARG 141 poor 20 65 30 - 5.0-8.1 HA2 GLY 143 - HA ARG 141 far 0 96 0 - 5.6-7.9 HB3 SER 103 - HA GLU 142 far 0 71 0 - 7.5-19.5 HA PHE 106 - HA GLU 142 far 0 77 0 - 8.3-16.6 HA PHE 106 - HA ARG 141 far 0 95 0 - 9.6-17.1 HB3 SER 103 - HA ARG 141 far 0 89 0 - 9.8-21.0 Violated in 14 structures by 0.13 A. Peak 10503 from cnoeabs.peaks (0.87, 3.22, 43.34 ppm; 3.71 A): 2 out of 14 assignments used, quality = 1.00: QG2 ILE 136 + HD2 ARG 140 OK 98 98 100 100 1.8-3.5 11016/2.9=46, 10334=43...(38) QG2 ILE 136 + HD3 ARG 140 OK 93 94 100 100 2.0-3.5 10334=48, 11016/2.9=46...(50) QG2 ILE 83 - HD2 ARG 140 far 4 87 5 - 5.1-10.4 QD1 ILE 101 - HD3 ARG 89 far 0 81 0 - 5.2-13.2 QD1 LEU 97 - HD3 ARG 89 far 0 87 0 - 5.4-9.9 QG2 ILE 83 - HD3 ARG 140 far 0 81 0 - 6.0-10.4 QD2 LEU 97 - HD3 ARG 89 far 0 52 0 - 6.0-9.6 QG2 ILE 136 - HD3 ARG 141 far 0 65 0 - 6.4-9.6 QG2 ILE 101 - HD3 ARG 89 far 0 85 0 - 7.7-11.7 QG2 ILE 83 - HD3 ARG 141 far 0 53 0 - 7.9-13.2 QD1 LEU 64 - HD3 ARG 89 far 0 79 0 - 8.9-13.8 QG2 VAL 80 - HD2 ARG 140 far 0 83 0 - 9.2-11.9 QG2 VAL 80 - HD3 ARG 140 far 0 77 0 - 9.3-11.6 QG2 ILE 101 - HD3 ARG 140 far 0 94 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 10504 from cnoeabs.peaks (0.76, 3.22, 43.34 ppm; 4.86 A): 2 out of 12 assignments used, quality = 0.99: QD1 ILE 136 + HD2 ARG 140 OK 95 100 95 100 4.0-6.8 10759/2.9=46...(41) QD1 ILE 136 + HD3 ARG 140 OK 82 96 85 100 4.3-7.0 10759/2.9=46...(53) QD1 LEU 108 - HD3 ARG 89 far 4 79 5 - 5.8-9.2 QD1 LEU 79 - HD2 ARG 140 far 0 81 0 - 7.6-11.4 QD1 LEU 108 - HD3 ARG 140 far 0 88 0 - 7.8-15.4 QD2 LEU 72 - HD3 ARG 89 far 0 89 0 - 8.1-13.0 QD1 ILE 136 - HD3 ARG 141 far 0 68 0 - 8.6-12.1 QD1 LEU 79 - HD3 ARG 140 far 0 75 0 - 8.7-11.0 QD1 LEU 72 - HD3 ARG 89 far 0 89 0 - 8.7-12.0 QD2 LEU 95 - HD3 ARG 89 far 0 74 0 - 8.7-12.4 QD1 LEU 108 - HD2 ARG 140 far 0 93 0 - 9.0-14.3 QG2 VAL 73 - HD3 ARG 89 far 0 88 0 - 9.1-11.9 Violated in 4 structures by 0.08 A. Peak 10505 from cnoeabs.peaks (1.08, 1.68, 27.30 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.79: QD2 LEU 26 + HG LEU 26 OK 67 67 100 100 2.1-2.1 2.1=100 HG2 ARG 35 + HG LEU 26 OK 37 64 60 97 1.8-12.4 257/3.0=27, 8111/8113=25...(33) QG2 VAL 53 - HG LEU 26 far 0 41 0 - 6.7-10.8 HG3 LYS 114 - HG3 ARG 141 far 0 68 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (4.64, 2.10, 29.77 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.95: HA ASN 139 + HB3 GLU 142 OK 95 100 95 100 3.9-6.1 10358=98, 10378/1.8=86...(5) HG1 THR 110 - HB3 GLU 142 far 0 100 0 - 6.8-15.2 Violated in 17 structures by 0.40 A. Peak 10508 from cnoeabs.peaks (4.65, 2.32, 36.46 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.65: HA ASN 139 + HG2 GLU 142 OK 65 100 65 100 3.8-7.2 10359=100, 10358/4855=82...(7) HG1 THR 110 - HG2 GLU 142 far 0 97 0 - 7.8-16.4 Violated in 15 structures by 0.95 A. Peak 10510 from cnoeabs.peaks (8.01, 4.25, 56.56 ppm; 4.34 A): 2 out of 7 assignments used, quality = 0.85: H ARG 140 + HA ARG 141 OK 68 71 100 97 5.0-5.3 10509/3.6=49, ~7841=33...(17) H ARG 144 + HA GLU 142 OK 52 83 70 89 3.5-6.9 3.5/10518=64...(3) H ARG 144 - HA ARG 141 poor 16 65 25 - 4.7-9.2 H ARG 145 - HA GLU 142 far 15 100 15 - 5.0-9.5 H ARG 140 - HA GLU 142 far 13 89 15 - 5.6-7.5 H ARG 145 - HA ARG 141 far 0 86 0 - 6.0-11.6 H THR 51 - HA ARG 141 far 0 86 0 - 9.1-20.1 Violated in 15 structures by 0.30 A. Peak 10513 from cnoeabs.peaks (7.28, 1.87, 30.76 ppm; 5.72 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 106 - HB2 ARG 144 lone 1 99 40 1 2.4-19.9 QE PHE 106 - HB3 ARG 141 far 0 55 0 - 8.6-15.5 Violated in 13 structures by 2.58 A. Peak 10514 from cnoeabs.peaks (6.93, 1.87, 30.76 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.36: HD21 ASN 139 + HB2 ARG 144 OK 36 81 55 81 4.7-16.0 9730=72, 9731/1.8=18...(5) HD21 ASN 139 - HB3 ARG 141 far 0 39 0 - 7.4-8.6 Violated in 19 structures by 3.86 A. Peak 10515 from cnoeabs.peaks (8.48, 3.93, 45.14 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10516 from cnoeabs.peaks (4.12, 4.36, 55.57 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.98: HA ARG 145 + HA ARG 144 OK 98 99 100 99 4.5-4.9 3.0/7887=95, ~7888=40...(8) HB THR 110 - HA ARG 144 far 5 97 5 - 5.2-17.1 Violated in 20 structures by 0.18 A. Peak 10517 from cnoeabs.peaks (3.92, 4.36, 55.57 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.94: HA2 GLY 143 + HA ARG 144 OK 94 95 100 100 4.4-4.7 1.8/10384=91...(11) HA LYS 86 - HA ARG 144 far 0 96 0 - 7.0-24.1 Violated in 0 structures by 0.00 A. Peak 10518 from cnoeabs.peaks (4.26, 3.93, 45.14 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.92: HA GLU 142 + HA2 GLY 143 OK 92 99 100 93 4.3-4.5 3.6/7870=59, 10502=36...(9) HA ARG 140 - HA2 GLY 143 far 8 81 10 - 5.1-9.7 HA ARG 141 - HA2 GLY 143 far 0 87 0 - 5.6-7.9 HA SER 138 - HA2 GLY 143 far 0 98 0 - 7.9-10.7 HA2 GLY 50 - HA2 GLY 143 far 0 99 0 - 8.6-26.3 Violated in 20 structures by 0.77 A. Peak 10519 from cnoeabs.peaks (3.98, 4.36, 55.57 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.94: HA3 GLY 143 + HA ARG 144 OK 94 95 100 100 4.4-4.8 1.8/10381=78, ~7875=59...(12) HB2 SER 138 - HA ARG 144 far 10 96 10 - 4.7-13.2 HB3 SER 103 - HA ARG 144 far 4 76 5 - 4.9-21.0 HA PHE 106 - HA ARG 144 far 3 65 5 - 4.7-18.8 HB2 SER 103 - HA ARG 144 far 0 68 0 - 6.2-19.7 HB3 SER 138 - HA ARG 144 far 0 96 0 - 6.4-13.5 HA LYS 114 - HA ARG 144 far 0 95 0 - 9.4-22.2 Violated in 4 structures by 0.02 A. Peak 10520 from cnoeabs.peaks (7.13, 1.57, 27.07 ppm; 5.41 A): 4 out of 10 assignments used, quality = 0.98: QD PHE 106 + HG2 ARG 109 OK 70 95 95 78 2.9-7.1 3.7/9234=21, ~3546=17...(20) QD PHE 106 + HG3 ARG 109 OK 60 81 90 82 3.1-7.2 3.7/10745=25, ~3546=17...(21) QD PHE 106 + HG2 ARG 145 OK 55 99 60 91 2.7-18.9 10385/2.9=70...(25) QD PHE 106 + HG3 ARG 145 OK 54 100 60 91 2.3-19.0 10385/2.9=70...(25) QE TYR 115 - HG3 ARG 145 far 7 68 10 - 5.3-20.6 QE TYR 115 - HG2 ARG 145 far 7 68 10 - 3.9-21.2 QE TYR 115 - HG3 ARG 109 far 2 49 5 - 6.7-11.1 QE TYR 115 - HG2 ARG 109 far 0 62 0 - 7.6-11.6 QD TYR 117 - HG3 ARG 109 far 0 73 0 - 7.9-12.4 QD TYR 117 - HG2 ARG 109 far 0 88 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 10521 from cnoeabs.peaks (7.32, 4.13, 57.32 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: H ARG 109 - HA ARG 145 far 7 68 10 - 5.8-18.7 QD TYR 115 - HA ARG 145 far 0 96 0 - 8.5-22.6 Violated in 20 structures by 5.39 A. Peak 10523 from cnoeabs.peaks (3.21, 4.13, 57.32 ppm; 4.87 A): 0 out of 7 assignments used, quality = 0.00: HD3 ARG 140 - HA ARG 145 poor 20 99 20 - 5.0-15.7 HD3 ARG 144 - HA ARG 145 poor 17 83 20 - 4.5-8.0 HD2 ARG 140 - HA ARG 145 far 9 93 10 - 5.9-15.8 HD2 ARG 144 - HA ARG 145 far 7 71 10 - 4.7-8.1 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 6.8-16.2 HD2 ARG 141 - HA ARG 145 far 0 99 0 - 8.0-16.2 HD3 ARG 89 - HA ARG 145 far 0 71 0 - 9.4-30.6 Violated in 15 structures by 0.76 A. Peak 10526 from cnoeabs.peaks (-1.14, 0.11, 19.31 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.87: QG1 VAL 82 + QG1 VAL 73 OK 87 87 100 100 2.4-3.7 2.1/8585=89, 2.1/8590=64...(39) Violated in 0 structures by 0.00 A. Peak 10527 from cnoeabs.peaks (1.34, 3.62, 57.62 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HA LYS 61 OK 100 100 100 100 4.9-5.1 6563/3.0=76...(17) Violated in 20 structures by 0.85 A. Peak 10528 from cnoeabs.peaks (7.70, 1.26, 25.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.79: H GLN 62 + HG3 LYS 61 OK 56 57 100 98 4.0-5.9 3.3/6568=41, 3.5/1694=41...(17) H GLN 62 + HG2 LYS 61 OK 53 54 100 98 2.3-5.8 3.3/6567=41, 3.5/1683=40...(18) H SER 100 - HG2 LYS 61 far 0 59 0 - 7.2-13.3 H SER 100 - HG3 LYS 61 far 0 63 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 10529 from cnoeabs.peaks (1.33, 2.35, 32.00 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HB2 PRO 98 OK 100 100 100 100 2.3-4.1 9145/3.0=75...(19) Violated in 0 structures by 0.00 A. Peak 10534 from cnoeabs.peaks (2.04, 1.90, 37.21 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.97: HG2 PRO 98 + HB ILE 101 OK 89 99 90 100 1.4-5.9 9180/3.2=42...(62) HG3 PRO 98 + HB ILE 101 OK 72 85 85 100 1.8-7.0 10535/2.1=39, ~9175=37...(61) Violated in 4 structures by 0.07 A. Peak 10535 from cnoeabs.peaks (2.05, 0.88, 17.37 ppm; 3.55 A): 2 out of 11 assignments used, quality = 0.99: HG2 PRO 98 + QG2 ILE 101 OK 90 100 90 100 1.9-5.4 10534/2.1=28, ~9175=26...(64) HG3 PRO 98 + QG2 ILE 101 OK 88 98 90 100 2.0-5.5 ~9175=26, ~9173=25...(65) HB2 LEU 26 - QG2 ILE 56 poor 6 29 20 - 3.0-8.1 HB3 GLN 62 - QG2 ILE 101 far 0 83 0 - 5.3-10.7 HB3 GLN 62 - QG2 ILE 56 far 0 34 0 - 5.8-7.5 HA ARG 35 - QG2 ILE 56 far 0 45 0 - 6.4-11.9 HG3 PRO 98 - QG2 ILE 56 far 0 45 0 - 6.7-10.4 HB3 LYS 61 - QG2 ILE 101 far 0 71 0 - 6.7-10.8 HG2 PRO 98 - QG2 ILE 56 far 0 48 0 - 7.9-10.7 HB3 LYS 61 - QG2 ILE 56 far 0 28 0 - 8.0-10.8 HB3 LYS 34 - QG2 ILE 56 far 0 38 0 - 9.5-16.3 Violated in 7 structures by 0.12 A. Peak 10540 from cnoeabs.peaks (9.32, 0.89, 13.44 ppm; 6.53 A): 1 out of 1 assignment used, quality = 0.97: H ALA 60 + QD1 ILE 101 OK 97 97 100 100 1.7-5.5 2.9/10177=100, ~8316=83...(20) Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (8.41, 0.89, 13.44 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.95: H SER 103 + QD1 ILE 101 OK 87 90 100 96 2.0-5.6 4.6/10172=35...(14) H LYS 61 + QD1 ILE 101 OK 63 97 65 99 4.0-7.8 3.7/10177=94...(15) Violated in 1 structures by 0.01 A. Peak 10542 from cnoeabs.peaks (8.88, 0.89, 13.44 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10543 from cnoeabs.peaks (7.70, 0.89, 13.44 ppm; 5.78 A): 3 out of 4 assignments used, quality = 0.99: H PHE 106 + QD1 ILE 101 OK 92 99 95 98 4.5-7.3 9226/10129=61, 9225=48...(11) H SER 100 + QD1 ILE 101 OK 73 73 100 100 2.2-6.1 4.0/9155=87, 4.6/3360=78...(20) H GLN 62 + QD1 ILE 101 OK 45 68 75 87 4.5-7.9 4.9/10131=37...(12) H GLU 28 - QD1 ILE 101 far 0 99 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 10544 from cnoeabs.peaks (7.97, 1.90, 37.21 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.65: H ALA 104 + HB ILE 101 OK 65 65 100 100 2.0-5.6 ~10198=84, ~10156=82...(27) Violated in 0 structures by 0.00 A. Peak 10545 from cnoeabs.peaks (3.13, 1.19, 41.53 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.94: HA ALA 105 + HB3 LEU 108 OK 87 87 100 100 2.6-5.5 ~9218=69, 10196/3.6=65...(16) HD2 ARG 109 + HB3 LEU 108 OK 39 93 50 84 5.5-9.7 5.7/7287=66...(8) HB3 PHE 106 + HB3 LEU 108 OK 26 100 40 66 7.2-9.3 ~11130=29, 7296/4.4=26...(5) HA LEU 79 - HB3 LEU 108 far 15 100 15 - 7.4-12.6 HD3 ARG 145 - HB3 LEU 108 far 5 97 5 - 7.4-24.5 HB3 ASN 96 - HB3 LEU 108 lone 4 90 35 13 3.1-15.2 ~9083=3, 10399/1.8=3...(4) HB2 TYR 70 - HB3 LEU 108 far 4 81 5 - 7.7-12.5 HD2 ARG 145 - HB3 LEU 108 far 0 97 0 - 8.7-23.6 HA VAL 80 - HB3 LEU 108 far 0 99 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 10546 from cnoeabs.peaks (3.13, 0.93, 41.53 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.95: HA ALA 105 + HB2 LEU 108 OK 73 73 100 100 4.1-5.5 10398/1.8=80, ~9218=69...(18) HD2 ARG 109 + HB2 LEU 108 OK 61 83 80 93 6.1-9.4 5.7/7286=83...(11) HA LEU 79 + HB2 LEU 108 OK 55 98 80 71 6.4-11.6 8715/8588=41...(4) HD3 ARG 145 - HB2 LEU 108 far 5 90 5 - 8.2-25.8 HB3 ASN 96 - HB2 LEU 108 lone 4 78 35 16 4.6-14.6 9078/1850=7, ~9083=3...(4) HB2 TYR 70 - HB2 LEU 108 lone 1 92 30 4 7.2-10.9 2390/8737=2 HB3 PHE 106 - HB2 LEU 108 far 0 97 0 - 8.7-9.8 HD2 ARG 145 - HB2 LEU 108 far 0 89 0 - 8.8-24.9 HA VAL 80 - HB2 LEU 108 far 0 100 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 10547 from cnoeabs.peaks (6.52, 0.93, 41.53 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HZ3 TRP 88 + HB2 LEU 108 OK 100 100 100 100 2.1-6.0 9916/3.2=77, ~9914=62...(23) Violated in 2 structures by 0.05 A. Peak 10548 from cnoeabs.peaks (6.40, 0.93, 41.53 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10549 from cnoeabs.peaks (7.35, 0.93, 41.53 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H ARG 109 + HB2 LEU 108 OK 100 100 100 100 3.0-4.3 4.4=100 H GLU 81 - HB2 LEU 108 far 0 85 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 10550 from cnoeabs.peaks (7.22, 1.19, 41.53 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.76: HE3 TRP 88 + HB3 LEU 108 OK 76 76 100 100 2.5-6.2 9914/3.2=100, ~10547=81...(15) HZ PHE 106 - HB3 LEU 108 far 0 83 0 - 9.2-12.8 QD TYR 27 - HB3 LEU 108 far 0 78 0 - 10.0-19.4 Violated in 0 structures by 0.00 A. Peak 10551 from cnoeabs.peaks (6.51, 1.19, 41.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HZ3 TRP 88 + HB3 LEU 108 OK 97 97 100 100 3.5-7.4 10547/1.8=97, ~9914=84...(19) Violated in 2 structures by 0.04 A. Peak 10552 from cnoeabs.peaks (8.65, 0.73, 23.80 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.85: H THR 92 + QD2 LEU 108 OK 78 78 100 100 2.3-5.7 10553/2.1=62...(23) H LEU 69 + QD2 LEU 108 OK 29 87 35 96 3.8-8.8 ~10963=46, 2.9/9257=43...(16) Violated in 1 structures by 0.00 A. Peak 10553 from cnoeabs.peaks (8.67, 0.75, 26.39 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.99: H THR 92 + QD1 LEU 108 OK 99 100 100 99 1.9-5.0 7075/9259=54...(19) H THR 92 + QD1 LEU 72 OK 21 88 25 95 3.6-7.0 7073/8541=44...(26) Violated in 4 structures by 0.06 A. Peak 10554 from cnoeabs.peaks (8.85, 3.61, 60.23 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.93: H MET 113 + HA ARG 109 OK 93 93 100 100 3.6-5.0 3.9/7354=81, 7373=79...(13) Violated in 0 structures by 0.00 A. Peak 10555 from cnoeabs.peaks (9.54, 3.61, 60.23 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + HA ARG 109 OK 100 100 100 100 2.0-4.5 2.8/9267=100...(25) Violated in 0 structures by 0.00 A. Peak 10556 from cnoeabs.peaks (9.53, 1.72, 29.64 ppm; 6.73 A): 1 out of 3 assignments used, quality = 0.97: HE1 TRP 88 + HB3 ARG 109 OK 97 97 100 100 1.7-4.5 8920/2.8=94...(29) HE1 TRP 88 - HB2 GLU 81 far 0 35 0 - 8.4-10.3 HE1 TRP 88 - HB3 GLU 81 far 0 59 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 10560 from cnoeabs.peaks (6.94, 3.41, 38.88 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.98: QD TYR 112 + HB3 TYR 112 OK 98 98 100 100 2.3-2.8 2.7=100 QD PHE 38 - HB3 TYR 112 far 4 71 5 - 8.3-13.2 HD21 ASN 139 - HB3 TYR 112 far 0 97 0 - 9.4-13.4 H LEU 29 - HB3 TYR 112 far 0 63 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 10561 from cnoeabs.peaks (6.46, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.62: HH2 TRP 88 + HB3 TYR 112 OK 62 65 100 95 1.7-5.0 10559/7367=83...(6) Violated in 0 structures by 0.00 A. Peak 10563 from cnoeabs.peaks (4.01, 1.99, 17.69 ppm; 4.29 A): 2 out of 7 assignments used, quality = 0.96: HB THR 107 + QE MET 59 OK 94 99 95 100 1.8-6.5 9203/9200=68, 9249=63...(24) HB2 SER 103 + QE MET 59 OK 24 100 55 43 3.2-9.8 3403/10402=15, 10153=10...(9) HA VAL 63 - QE MET 59 poor 11 92 25 50 4.3-7.7 8298/6.2=22, 3.6/6610=22...(5) HA LEU 69 - QE MET 59 far 5 95 5 - 5.3-10.6 HB3 SER 100 - QE MET 59 far 0 100 0 - 6.6-10.9 HA MET 113 - QE MET 59 far 0 96 0 - 8.1-12.6 HA LYS 114 - QE MET 59 far 0 96 0 - 8.7-13.6 Violated in 1 structures by 0.11 A. Peak 10564 from cnoeabs.peaks (3.83, 1.99, 17.69 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.94: HA ALA 104 + QE MET 59 OK 94 99 95 100 1.6-5.8 10197=99, 2.1/9200=90...(20) HA LEU 66 - QE MET 59 far 0 97 0 - 6.3-10.8 HA THR 110 - QE MET 59 far 0 81 0 - 6.4-11.3 HB2 SER 100 - QE MET 59 far 0 100 0 - 6.8-11.1 HA MET 68 - QE MET 59 far 0 99 0 - 7.6-13.8 HA LEU 72 - QE MET 59 far 0 92 0 - 9.1-14.8 Violated in 2 structures by 0.10 A. Peak 10565 from cnoeabs.peaks (1.62, 1.99, 17.69 ppm; 4.01 A): 3 out of 9 assignments used, quality = 1.00: HB3 LEU 64 + QE MET 59 OK 97 100 100 97 1.8-5.3 3.1/10409=53...(31) HB2 LEU 97 + QE MET 59 OK 86 97 90 99 1.9-6.9 3.2/9129=51...(37) HG LEU 108 + QE MET 59 OK 57 98 60 97 1.9-7.0 2.1/10408=52...(24) HD2 LYS 24 - QE MET 59 far 0 96 0 - 6.2-16.3 HD2 LYS 61 - QE MET 59 far 0 76 0 - 7.1-10.6 HD3 LYS 61 - QE MET 59 far 0 76 0 - 7.7-11.1 HB3 LEU 26 - QE MET 59 far 0 85 0 - 9.0-13.7 HB2 LEU 87 - QE MET 59 far 0 100 0 - 9.2-14.1 HG3 ARG 144 - QE MET 59 far 0 100 0 - 9.9-18.9 Violated in 1 structures by 0.02 A. Peak 10566 from cnoeabs.peaks (1.30, 1.99, 17.69 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.86: QB ALA 104 + QE MET 59 OK 86 90 95 100 1.6-5.2 9200=85, 2.1/10402=69...(20) HG3 LYS 24 - QE MET 59 far 5 99 5 - 4.8-16.6 QG2 THR 102 - QE MET 59 lone 4 60 40 15 3.3-7.7 10127/1635=4...(5) HG12 ILE 58 - QE MET 59 far 0 96 0 - 5.3-9.8 HG13 ILE 58 - QE MET 59 far 0 99 0 - 5.7-10.4 HG12 ILE 83 - QE MET 59 far 0 99 0 - 8.8-12.1 HG LEU 87 - QE MET 59 far 0 100 0 - 9.7-13.8 Violated in 4 structures by 0.19 A. Peak 10567 from cnoeabs.peaks (1.22, 1.99, 17.69 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 107 + QE MET 59 OK 99 100 100 99 1.6-5.2 2.1/10401=67, 9251=52...(28) HG12 ILE 101 + QE MET 59 OK 78 95 90 91 3.2-6.2 10132=34, 2.1/10407=28...(21) HG13 ILE 56 - QE MET 59 far 0 87 0 - 7.3-12.6 HG12 ILE 56 - QE MET 59 far 0 89 0 - 7.3-12.4 HB3 LEU 87 - QE MET 59 far 0 92 0 - 8.6-13.3 Violated in 1 structures by 0.03 A. Peak 10568 from cnoeabs.peaks (0.87, 1.99, 17.69 ppm; 3.18 A): 5 out of 8 assignments used, quality = 1.00: QD1 ILE 101 + QE MET 59 OK 85 95 95 94 1.6-4.9 10129/9200=25, 9180=24...(34) QD1 LEU 64 + QE MET 59 OK 82 95 95 92 1.7-5.2 2.1/10409=38, 10130=16...(32) QG2 ILE 101 + QE MET 59 OK 81 97 90 93 1.7-5.2 10181/9200=34...(30) QD1 LEU 97 + QE MET 59 OK 62 99 65 96 1.8-6.4 9129=56, 9130/10097=27...(35) QD2 LEU 97 + QE MET 59 OK 55 68 90 89 1.7-6.3 2.1/9129=43, 10107=19...(23) QG2 ILE 56 - QE MET 59 far 15 99 15 - 3.7-8.1 QG2 ILE 136 - QE MET 59 far 0 97 0 - 8.1-11.6 QG2 ILE 83 - QE MET 59 far 0 89 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 10569 from cnoeabs.peaks (0.74, 1.99, 17.69 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 108 + QE MET 59 OK 95 97 100 98 1.6-4.7 10231/9200=56, 10232=33...(26) QD2 LEU 108 + QE MET 59 OK 85 99 90 95 2.9-5.7 10170=34, 9028/10097=28...(23) QD2 LEU 72 - QE MET 59 far 4 71 5 - 4.6-12.1 QD1 LEU 72 - QE MET 59 far 0 81 0 - 6.3-11.4 QG2 VAL 73 - QE MET 59 far 0 85 0 - 6.4-9.3 QD2 LEU 87 - QE MET 59 far 0 65 0 - 7.2-12.1 QD1 ILE 136 - QE MET 59 far 0 83 0 - 8.6-12.0 QD1 LEU 87 - QE MET 59 far 0 63 0 - 9.1-12.6 Violated in 2 structures by 0.02 A. Peak 10570 from cnoeabs.peaks (8.51, 1.99, 17.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H LEU 108 + QE MET 59 OK 100 100 100 100 2.0-6.8 4.7/10401=85...(19) H GLN 111 + QE MET 59 OK 78 87 95 95 3.5-8.8 4.7/3647=36...(13) Violated in 0 structures by 0.00 A. Peak 10572 from cnoeabs.peaks (8.96, 1.92, 35.50 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.99: H MET 59 + HB2 MET 59 OK 99 99 100 100 2.1-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 10573 from cnoeabs.peaks (8.97, 1.78, 35.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H MET 59 + HB3 MET 59 OK 100 100 100 100 2.1-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 10574 from cnoeabs.peaks (0.87, 2.38, 32.38 ppm; 3.46 A): 10 out of 12 assignments used, quality = 1.00: QD1 LEU 64 + HG2 MET 59 OK 90 97 95 97 1.6-6.7 8378=30, 2.1/8374=26...(38) QD1 ILE 101 + HG2 MET 59 OK 88 90 100 98 1.6-4.7 9181=44, 9181/1.8=28...(46) QD1 LEU 64 + HG3 MET 59 OK 84 96 90 97 1.8-6.9 8378=29, 2.1/8374=26...(39) QD1 LEU 97 + HG2 MET 59 OK 84 97 90 96 1.9-6.4 9129/3.4=45, 9128=23...(38) QD1 ILE 101 + HG3 MET 59 OK 73 89 85 97 1.9-5.7 9181=39, 9181/1.8=32...(45) QD2 LEU 97 + HG2 MET 59 OK 61 76 85 94 1.6-6.8 ~9129=23, ~9129=23...(30) QG2 ILE 101 + HG2 MET 59 OK 59 95 65 96 2.5-6.5 3.1/9181=27...(46) QG2 ILE 101 + HG3 MET 59 OK 54 93 60 96 2.0-7.0 3.1/9181=24...(45) QD1 LEU 97 + HG3 MET 59 OK 32 95 35 97 2.9-6.4 9129/3.4=45, 9128/1.8=23...(38) QD2 LEU 97 + HG3 MET 59 OK 31 74 45 93 1.8-6.4 ~9129=23, ~9129=23...(30) QG2 ILE 56 - HG3 MET 59 poor 12 99 35 35 3.7-7.8 1846/8374=10...(11) QG2 ILE 56 - HG2 MET 59 far 10 100 10 - 4.6-8.4 Violated in 0 structures by 0.00 A. Peak 10575 from cnoeabs.peaks (1.22, 2.38, 32.38 ppm; 4.60 A): 4 out of 8 assignments used, quality = 1.00: QG2 THR 107 + HG2 MET 59 OK 94 100 95 99 1.9-7.4 9253=49, 9253/1.8=42...(26) QG2 THR 107 + HG3 MET 59 OK 93 99 95 99 2.0-8.6 9253=49, 9253/1.8=43...(25) HG12 ILE 101 + HG2 MET 59 OK 64 99 65 100 2.4-7.7 2.1/9181=50...(40) HG12 ILE 101 + HG3 MET 59 OK 58 97 60 100 2.0-8.1 2.1/9181=44, ~9181=37...(40) HG13 ILE 56 - HG2 MET 59 far 0 76 0 - 7.3-13.0 HG13 ILE 56 - HG3 MET 59 far 0 74 0 - 7.5-13.0 HG12 ILE 56 - HG3 MET 59 far 0 76 0 - 8.2-12.6 HG12 ILE 56 - HG2 MET 59 far 0 78 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (1.35, 2.38, 32.38 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 60 + HG2 MET 59 OK 95 99 100 96 3.3-5.8 8328=47, 10411/3.7=42...(13) QB ALA 60 + HG3 MET 59 OK 93 97 100 96 2.3-5.9 8328/1.8=58...(13) Violated in 7 structures by 0.16 A. Peak 10577 from cnoeabs.peaks (3.75, 1.28, 26.45 ppm; 5.58 A): 4 out of 6 assignments used, quality = 1.00: HA2 GLY 15 + HG13 ILE 58 OK 99 99 100 100 2.0-6.5 8285/2.1=52, 8280/3.2=50...(19) HA2 GLY 15 + HG12 ILE 58 OK 95 100 95 100 3.0-8.0 8285/2.1=52, 8280/3.2=50...(18) HA3 GLY 15 + HG13 ILE 58 OK 94 99 95 100 3.0-7.2 8285/2.1=43, 8280/3.2=42...(18) HA3 GLY 15 + HG12 ILE 58 OK 70 100 70 100 1.8-8.8 8285/2.1=43, 8280/3.2=42...(17) HA LEU 108 - HG12 ILE 58 far 3 57 5 - 6.3-13.7 HA LEU 108 - HG13 ILE 58 far 0 55 0 - 8.0-14.2 Violated in 1 structures by 0.01 A. Peak 10578 from cnoeabs.peaks (7.74, 0.56, 11.03 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.99: H GLN 62 + QD1 ILE 58 OK 99 99 100 100 4.0-6.2 8294/3.1=74...(18) Violated in 2 structures by 0.06 A. Peak 10579 from cnoeabs.peaks (8.43, 0.56, 11.03 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.99: H LYS 61 + QD1 ILE 58 OK 99 99 100 100 4.8-6.0 8295/3.1=89, 3.0/8286=57...(21) H GLY 15 + QD1 ILE 58 OK 59 68 90 96 2.0-7.6 4.2/8287=57, 3.0/8285=40...(13) Violated in 7 structures by 0.08 A. Peak 10580 from cnoeabs.peaks (8.29, 0.58, 16.80 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H LEU 64 + QG2 ILE 58 OK 99 100 100 100 3.8-5.7 3.6/8281=74, 9812/3.1=73...(10) H GLN 25 - QG2 ILE 58 far 4 81 5 - 6.1-13.4 H THR 18 - QG2 ILE 58 lone 0 99 30 1 3.5-11.7 H THR 99 - QG2 ILE 58 far 0 87 0 - 7.7-10.4 Violated in 12 structures by 0.18 A. Peak 10581 from cnoeabs.peaks (8.44, 1.28, 26.45 ppm; 6.09 A): 4 out of 5 assignments used, quality = 1.00: H LYS 61 + HG12 ILE 58 OK 92 92 100 100 5.7-7.1 8295/3.2=88, ~8279=71...(20) H LYS 61 + HG13 ILE 58 OK 89 89 100 100 5.1-6.4 8295/3.2=88, ~8279=71...(19) H GLY 15 + HG13 ILE 58 OK 77 82 95 99 1.8-9.2 ~8285=39, ~8285=38...(13) H GLY 15 + HG12 ILE 58 OK 63 85 75 99 2.8-10.7 ~8285=39, ~8285=38...(13) H GLU 75 - HG LEU 87 poor 11 27 40 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 10582 from cnoeabs.peaks (7.71, 1.70, 39.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.78: H GLN 62 + HB ILE 58 OK 78 78 100 100 4.3-5.8 ~8295=90, ~8322=89...(12) H PHE 106 - HB ILE 58 far 0 97 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 10583 from cnoeabs.peaks (9.31, 0.58, 16.80 ppm; 5.58 A): 1 out of 1 assignment used, quality = 1.00: H ALA 60 + QG2 ILE 58 OK 100 100 100 100 2.8-4.5 2.9/10416=98...(7) Violated in 0 structures by 0.00 A. Peak 10584 from cnoeabs.peaks (6.88, 1.28, 26.45 ppm; 5.76 A): 0 out of 12 assignments used, quality = 0.00: HD2 HIS 14 - HG12 ILE 58 poor 18 92 20 - 2.8-15.3 HZ PHE 23 - HG12 ILE 58 far 15 100 15 - 4.7-24.1 HZ PHE 23 - HG13 ILE 58 far 15 99 15 - 5.3-23.2 HE21 GLN 111 - HG12 ILE 58 far 5 100 5 - 7.0-13.3 HE21 GLN 25 - HG13 ILE 58 far 5 94 5 - 6.6-13.5 HD2 HIS 14 - HG13 ILE 58 lone 3 89 30 10 2.0-13.9 10959/8025=6, 10959/8025=4 HE21 GLN 22 - HG13 ILE 58 far 0 84 0 - 7.4-24.7 HE21 GLN 25 - HG12 ILE 58 far 0 97 0 - 7.6-14.3 HE21 GLN 62 - HG13 ILE 58 far 0 68 0 - 8.0-12.3 HE21 GLN 111 - HG13 ILE 58 far 0 99 0 - 8.1-14.7 HE21 GLN 22 - HG12 ILE 58 far 0 87 0 - 8.2-25.3 HE21 GLN 62 - HG12 ILE 58 far 0 71 0 - 8.4-12.8 Violated in 12 structures by 0.47 A. Peak 10585 from cnoeabs.peaks (7.15, 1.65, 31.87 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 3.7-5.4 10590/2.3=74...(10) QD PHE 106 - HB2 PRO 57 far 0 89 0 - 8.0-12.5 Violated in 9 structures by 0.11 A. Peak 10586 from cnoeabs.peaks (8.01, 2.18, 31.87 ppm; 5.10 A): 3 out of 7 assignments used, quality = 0.98: H ILE 58 + HB3 PRO 57 OK 81 81 100 100 1.9-4.7 3.9=100 H THR 51 + HB2 MET 46 OK 68 90 90 84 4.2-7.0 8217/1084=70...(4) H GLN 47 + HB2 MET 46 OK 62 62 100 100 3.1-4.2 4.6=100 H ARG 145 - HB3 PRO 57 far 0 99 0 - 7.5-22.5 H ALA 104 - HB3 PRO 57 far 0 92 0 - 7.7-13.2 H GLN 133 - HB2 MET 46 far 0 46 0 - 9.8-13.7 H ARG 144 - HB3 PRO 57 far 0 89 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 10587 from cnoeabs.peaks (8.55, 2.18, 31.87 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.90: H MET 46 + HB2 MET 46 OK 83 83 100 100 3.5-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 41 83 100 49 4.2-7.8 ~3614=24, ~3614=15...(5) H CYS 121 - HB2 MET 46 far 0 88 0 - 8.9-13.4 H ASP 40 - HB2 MET 46 far 0 60 0 - 9.3-11.9 H GLN 111 - HB2 MET 46 far 0 68 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 10589 from cnoeabs.peaks (7.17, 2.18, 31.87 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.97: QE TYR 115 + HB3 PRO 57 OK 96 97 100 99 2.1-5.5 10421/1.8=62...(15) QD TYR 117 + HB2 MET 46 OK 24 62 60 64 1.8-8.8 8171/1084=23, ~11600=22...(9) QE TYR 115 - HB2 MET 46 far 13 84 15 - 5.5-8.5 Violated in 3 structures by 0.05 A. Peak 10590 from cnoeabs.peaks (7.15, 1.78, 27.60 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + HG2 PRO 57 OK 100 100 100 100 2.4-4.1 9352=83, 10421/2.3=76...(13) QD PHE 106 - HG2 PRO 57 far 0 89 0 - 7.4-12.7 QD TYR 117 - HG2 PRO 57 far 0 98 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 10591 from cnoeabs.peaks (4.33, 1.52, 27.60 ppm; 5.91 A): 3 out of 6 assignments used, quality = 0.96: HA ILE 56 + HG3 PRO 57 OK 90 90 100 100 4.2-4.5 ~10621=57, ~11009=54...(19) HA ASP 65 + HG3 PRO 57 OK 34 63 95 57 4.4-7.6 8386/10628=29...(5) HA3 GLY 77 + HD2 LYS 76 OK 33 42 95 82 3.9-7.9 3.0/6827=45, ~6827=31...(9) HA TYR 70 - HD2 LYS 76 far 12 79 15 - 7.2-11.0 HA PRO 12 - HG3 PRO 57 far 0 100 0 - 9.0-17.1 HA TYR 70 - HG3 PRO 57 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 10592 from cnoeabs.peaks (0.58, 1.78, 27.60 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 66 + HG2 PRO 57 OK 91 99 100 93 1.7-5.7 9903/10590=34...(13) QD1 ILE 56 + HG2 PRO 57 OK 84 95 90 99 3.7-5.9 3.1/10621=51...(29) QD1 ILE 58 - HG2 PRO 57 far 7 68 10 - 5.2-7.1 QG2 ILE 58 - HG2 PRO 57 far 0 99 0 - 6.8-7.9 QD1 LEU 132 - HG2 PRO 57 far 0 100 0 - 9.9-12.6 Violated in 9 structures by 0.16 A. Peak 10593 from cnoeabs.peaks (0.63, 1.67, 31.76 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.72: QD2 LEU 64 + HB2 PRO 57 OK 72 72 100 100 1.7-4.3 11012/2.3=73...(40) QD1 LEU 126 - HB VAL 71 far 10 99 10 - 4.2-7.5 QD2 LEU 79 - HB VAL 71 far 0 96 0 - 7.4-10.0 QD2 LEU 64 - HB2 ARG 145 far 0 57 0 - 7.9-20.4 QD2 LEU 64 - HB VAL 71 far 0 100 0 - 8.4-10.1 QD2 LEU 79 - HB2 ARG 145 far 0 51 0 - 8.9-19.8 Violated in 4 structures by 0.03 A. Peak 10594 from cnoeabs.peaks (0.56, 4.41, 62.67 ppm; 4.97 A): 3 out of 3 assignments used, quality = 0.99: QD1 ILE 58 + HA PRO 57 OK 95 100 100 95 2.6-5.2 1585/3.6=64...(12) QG2 ILE 58 + HA PRO 57 OK 63 81 100 79 5.1-5.8 2.1/1554=28, 3.1/1586=25...(11) QD1 LEU 66 + HA PRO 57 OK 27 85 40 79 4.7-8.0 10423/3.8=38...(9) Violated in 0 structures by 0.00 A. Peak 10595 from cnoeabs.peaks (1.08, 0.60, 11.24 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 26 + QD1 ILE 56 OK 94 100 95 99 1.5-5.0 2.1/10597=46, 10428=45...(42) HG2 ARG 35 - QD1 ILE 56 far 10 98 10 - 4.1-10.1 QG2 VAL 53 - QD1 ILE 56 poor 7 71 35 27 3.9-6.7 8236/4729=9, 9808/9357=8...(6) HG3 LYS 114 - QD1 ILE 56 far 0 68 0 - 6.8-12.0 Violated in 4 structures by 0.16 A. Peak 10597 from cnoeabs.peaks (1.67, 0.60, 11.24 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.80: HG LEU 26 + QD1 ILE 56 OK 80 85 95 100 1.6-6.5 2.1/10595=82, 11464=40...(34) HB2 PRO 57 - QD1 ILE 56 far 12 83 15 - 5.0-6.8 HB2 MET 68 - QD1 ILE 56 far 10 99 10 - 5.6-11.1 HB2 LEU 95 - QD1 ILE 56 lone 2 100 25 9 4.3-10.0 9893/1482=5, 6685/8467=3 HB2 LYS 114 - QD1 ILE 56 far 0 85 0 - 6.1-10.2 HG LEU 97 - QD1 ILE 56 far 0 93 0 - 6.6-13.3 HG2 ARG 124 - QD1 ILE 56 far 0 99 0 - 8.3-14.8 HB VAL 71 - QD1 ILE 56 far 0 100 0 - 8.4-12.6 HD3 LYS 93 - QD1 ILE 56 far 0 85 0 - 9.5-14.8 Violated in 6 structures by 0.19 A. Peak 10598 from cnoeabs.peaks (6.72, 1.69, 26.81 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.80: HZ PHE 43 + HG LEU 26 OK 73 98 75 100 5.0-8.6 10883/2.1=99...(10) QE TYR 70 + HG LEU 26 OK 23 87 30 87 5.6-11.9 ~10556=79, 4813/10915=30...(4) QE TYR 70 - HG LEU 97 far 0 73 0 - 8.4-17.7 Violated in 15 structures by 0.36 A. Peak 10600 from cnoeabs.peaks (0.30, 6.28, 131.30 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 42 + QE PHE 38 OK 97 97 100 100 1.8-6.9 4741/2.2=87...(26) QD1 ILE 91 - QE PHE 38 far 0 78 0 - 9.2-12.9 Violated in 1 structures by 0.01 A. Peak 10601 from cnoeabs.peaks (1.05, 6.71, 128.07 ppm; 5.84 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 53 + HZ PHE 43 OK 99 99 100 100 3.0-5.6 9809/2.2=100...(15) QD2 LEU 26 + HZ PHE 43 OK 64 72 90 98 2.5-9.1 2.1/10598=60, 10883=51...(12) HG3 LYS 114 - HZ PHE 43 far 5 100 5 - 6.0-12.5 HB2 LEU 116 - HZ PHE 43 far 5 91 5 - 7.2-11.2 HG2 ARG 35 - HZ PHE 43 far 4 84 5 - 7.2-14.0 QG2 THR 110 - HZ PHE 43 far 0 81 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 10602 from cnoeabs.peaks (0.66, 6.71, 128.07 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + HZ PHE 43 OK 99 99 100 100 2.8-7.6 ~4755=78, 8130=68...(15) QD2 LEU 66 + HZ PHE 43 OK 99 99 100 100 2.0-5.7 8395=64, 11221/2.2=51...(21) HB3 LEU 116 - HZ PHE 43 far 14 91 15 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 10603 from cnoeabs.peaks (7.82, 0.60, 11.24 ppm; 5.34 A): 3 out of 7 assignments used, quality = 1.00: H TYR 27 + QD1 ILE 56 OK 97 100 100 97 2.9-6.5 10868=35, 6092/10597=34...(17) H LEU 26 + QD1 ILE 56 OK 94 99 95 99 3.6-7.2 5.0/10595=66...(17) H ARG 55 + QD1 ILE 56 OK 28 85 65 50 5.6-7.5 4.5/1478=48, 11216/11222=4 H TRP 17 - QD1 ILE 56 far 4 89 5 - 4.4-16.1 H SER 44 - QD1 ILE 56 far 0 100 0 - 7.6-11.0 H GLY 94 - QD1 ILE 56 far 0 98 0 - 7.9-13.4 H THR 110 - QD1 ILE 56 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 10604 from cnoeabs.peaks (8.00, 0.86, 17.79 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.48: H ALA 104 + QG2 ILE 101 OK 48 48 100 100 1.7-4.9 ~9199=34, ~9199=32...(34) H ARG 145 - QG2 ILE 101 far 0 47 0 - 9.2-21.6 H ALA 104 - QG2 ILE 56 far 0 100 0 - 9.8-12.3 Violated in 7 structures by 0.11 A. Peak 10605 from cnoeabs.peaks (6.94, 0.86, 17.79 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.39: * QD PHE 23 + QG2 ILE 56 OK 39 100 45 87 2.3-13.1 4796/3.1=47...(11) QD TYR 112 - QG2 ILE 56 far 5 99 5 - 6.2-9.0 QD PHE 38 - QG2 ILE 56 far 0 68 0 - 6.6-11.3 H LEU 29 - QG2 ILE 56 far 0 65 0 - 6.6-8.9 QD PHE 23 - QG2 ILE 101 far 0 49 0 - 7.7-18.2 QD TYR 112 - QG2 ILE 101 far 0 46 0 - 9.4-13.4 Violated in 18 structures by 3.31 A. Peak 10606 from cnoeabs.peaks (6.71, 0.86, 17.79 ppm; 6.48 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 43 + QG2 ILE 56 OK 98 99 100 99 3.2-6.4 8260/3.1=94...(12) QE TYR 27 + QG2 ILE 56 OK 29 93 45 69 4.1-11.4 4812/3.1=36...(6) QE TYR 70 - QG2 ILE 56 far 15 100 15 - 5.2-12.4 Violated in 0 structures by 0.00 A. Peak 10607 from cnoeabs.peaks (6.59, 0.86, 17.79 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.35: QE PHE 23 + QG2 ILE 56 OK 35 78 45 100 2.8-14.5 2.2/10430=100, ~4796=66...(8) QE PHE 23 - QG2 ILE 101 far 2 32 5 - 8.3-19.5 Violated in 13 structures by 2.66 A. Peak 10608 from cnoeabs.peaks (4.03, 0.86, 17.79 ppm; 4.06 A): 2 out of 12 assignments used, quality = 0.98: HA VAL 63 + QG2 ILE 56 OK 97 99 100 98 2.2-3.9 8284/10135=58...(24) HA GLN 25 + QG2 ILE 56 OK 44 97 75 60 3.4-8.8 11202/3.1=26...(11) HB THR 107 - QG2 ILE 101 poor 20 39 60 84 2.8-6.6 3453/10157=15...(17) HB2 SER 103 - QG2 ILE 101 poor 18 33 55 - 3.4-7.9 HB3 SER 100 - QG2 ILE 101 poor 12 33 35 - 4.8-6.9 HA LYS 24 - QG2 ILE 56 far 3 65 5 - 3.4-10.6 HA VAL 63 - QG2 ILE 101 far 2 47 5 - 5.2-10.1 HB THR 107 - QG2 ILE 56 far 0 90 0 - 7.1-9.2 HA LYS 24 - QG2 ILE 101 far 0 26 0 - 7.8-16.9 HA GLN 25 - QG2 ILE 101 far 0 45 0 - 8.6-15.5 HA GLU 37 - QG2 ILE 56 far 0 96 0 - 8.8-15.2 HB2 SER 103 - QG2 ILE 56 far 0 81 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 10609 from cnoeabs.peaks (7.84, 1.54, 26.43 ppm; 4.44 A): 3 out of 11 assignments used, quality = 1.00: * H ARG 55 + HG3 ARG 55 OK 97 100 100 97 2.4-5.1 5.1=66, 4.0/1423=36...(13) H ARG 55 + HG2 ARG 55 OK 97 100 100 97 1.9-5.2 5.1=66, 4.0/1416=36...(13) H THR 110 + HG2 ARG 109 OK 36 36 100 99 1.7-5.5 7308/2.8=63, 7298/4.3=52...(13) H TRP 17 - HG2 ARG 55 far 5 100 5 - 5.5-17.0 H TRP 17 - HG3 ARG 55 far 0 100 0 - 6.1-16.7 H ALA 135 - HG2 ARG 109 far 0 41 0 - 6.6-11.0 H TYR 27 - HG3 ARG 55 far 0 83 0 - 8.0-15.5 H LEU 26 - HG3 ARG 55 far 0 95 0 - 8.5-15.7 H TYR 27 - HG2 ARG 55 far 0 82 0 - 8.9-14.6 H SER 44 - HG2 ARG 55 far 0 73 0 - 9.3-16.5 H LEU 26 - HG2 ARG 55 far 0 94 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 10610 from cnoeabs.peaks (8.66, 1.54, 26.43 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.97: H ILE 56 + HG3 ARG 55 OK 83 100 100 83 1.9-5.2 1414/3.0=66...(6) H ILE 56 + HG2 ARG 55 OK 82 100 100 83 3.1-5.2 1414/3.0=66...(6) H VAL 53 - HG2 ARG 55 far 0 65 0 - 8.5-11.3 H VAL 53 - HG3 ARG 55 far 0 65 0 - 8.7-11.1 H THR 92 - HG2 ARG 109 far 0 39 0 - 9.8-12.0 Violated in 2 structures by 0.03 A. Peak 10611 from cnoeabs.peaks (8.89, 1.54, 26.43 ppm; 5.64 A): 0 out of 2 assignments used, quality = 0.00: H MET 113 - HG2 ARG 109 poor 19 33 70 82 4.6-8.0 7373/3.9=43, ~10738=36...(9) H ASN 84 - HG2 ARG 109 far 7 46 15 - 5.7-9.8 Violated in 15 structures by 0.71 A. Peak 10622 from cnoeabs.peaks (4.82, 2.75, 39.70 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10623 from cnoeabs.peaks (4.82, 2.83, 39.70 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 54 - HB2 ASP 40 far 0 90 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 10624 from cnoeabs.peaks (7.55, 2.75, 39.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.4-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 10625 from cnoeabs.peaks (7.55, 2.83, 39.70 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 10626 from cnoeabs.peaks (8.00, 4.08, 62.40 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: H GLN 47 + HA VAL 53 OK 99 99 100 100 5.9-7.9 2.9/9839=99, 8184/3.2=83...(12) H THR 51 + HA VAL 53 OK 80 89 100 90 7.8-8.1 8217/10485=48...(8) H GLN 47 + HA PRO 52 OK 51 51 100 100 2.2-3.9 10676/2.3=99...(17) H THR 51 + HA PRO 52 OK 41 41 100 100 4.5-4.8 8205/3.6=82, 8206/3.6=82...(9) H ARG 145 - HA VAL 53 far 5 97 5 - 8.2-26.6 Violated in 0 structures by 0.00 A. Peak 10627 from cnoeabs.peaks (7.33, 2.10, 30.41 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 43 + HB VAL 53 OK 90 90 100 100 1.5-4.8 10631/2.1=97, ~10632=77...(19) QD TYR 115 + HB VAL 53 OK 63 63 100 100 1.9-4.9 ~8237=81, ~9835=79...(22) H GLU 81 - HB2 GLU 131 poor 17 67 25 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 10628 from cnoeabs.peaks (6.98, 2.10, 30.41 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 43 + HB VAL 53 OK 95 95 100 100 2.5-4.5 10632/2.1=78...(15) HD22 ASN 128 + HB2 GLU 131 OK 54 54 100 100 3.1-4.3 9512=79, 9511/2.9=63...(29) HD22 ASN 130 - HB2 GLU 131 far 8 54 15 - 3.3-9.6 QD PHE 38 - HB VAL 53 far 0 83 0 - 8.6-14.4 Violated in 0 structures by 0.00 A. Peak 10629 from cnoeabs.peaks (7.36, 4.08, 62.40 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.98: QD PHE 43 + HA VAL 53 OK 95 95 100 100 4.0-5.9 10633/3.2=98, ~10632=89...(24) H LYS 114 + HA VAL 53 OK 36 81 60 75 6.7-11.0 9311/9832=39...(8) QD PHE 43 + HA PRO 52 OK 33 46 100 71 5.1-6.7 10633/1397=39...(6) H ARG 49 - HA PRO 52 poor 13 33 100 39 4.7-6.2 6468/2.3=16...(5) H LYS 114 - HA PRO 52 far 4 36 10 - 8.1-9.8 H ARG 49 - HA VAL 53 far 0 76 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 10630 from cnoeabs.peaks (6.99, 4.08, 62.40 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 43 + HA VAL 53 OK 100 100 100 100 4.7-6.0 10632/3.2=99...(13) QE PHE 43 + HA PRO 52 OK 43 52 100 83 6.8-8.1 9809/1397=39...(6) HZ PHE 45 - HA PRO 52 far 0 44 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 10631 from cnoeabs.peaks (7.34, 0.91, 22.18 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.97: * QD PHE 43 + QG1 VAL 53 OK 97 97 100 99 1.9-4.6 2.2/10632=72...(22) QD PHE 43 - QG1 VAL 63 far 0 60 0 - 7.2-11.6 H ARG 35 - QG1 VAL 63 far 0 32 0 - 7.3-14.4 H ARG 109 - QG1 VAL 63 far 0 64 0 - 9.3-13.9 H ARG 109 - QG1 VAL 53 far 0 100 0 - 9.4-12.4 Violated in 11 structures by 0.24 A. Peak 10632 from cnoeabs.peaks (7.00, 0.91, 22.18 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: * QE PHE 43 + QG1 VAL 53 OK 99 100 100 99 1.9-4.7 2.2/10631=61...(17) HH2 TRP 17 - QG1 VAL 63 far 6 65 10 - 4.7-14.8 QE PHE 43 - QG1 VAL 63 far 0 65 0 - 5.4-9.8 HZ PHE 45 - QG1 VAL 53 far 0 98 0 - 8.9-12.7 HD2 HIS 10 - QG1 VAL 63 far 0 45 0 - 9.4-18.8 Violated in 12 structures by 0.40 A. Peak 10633 from cnoeabs.peaks (7.36, 1.05, 21.00 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 43 + QG2 VAL 53 OK 99 99 100 99 1.5-2.4 2.2/9809=66...(23) H LYS 114 - QG2 VAL 53 far 0 63 0 - 5.5-8.3 H ASP 41 - QG2 VAL 53 far 0 78 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 10634 from cnoeabs.peaks (6.72, 0.91, 22.18 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.65: HZ PHE 43 + QG1 VAL 53 OK 65 100 65 99 3.3-6.5 2.2/10632=83...(13) QE TYR 27 - QG1 VAL 63 poor 8 39 20 - 4.5-9.7 QE TYR 70 - QG1 VAL 53 far 5 95 5 - 5.5-11.4 HZ PHE 43 - QG1 VAL 63 far 3 64 5 - 4.9-9.8 QE TYR 27 - QG1 VAL 53 far 0 71 0 - 6.3-15.8 QE TYR 70 - QG1 VAL 63 far 0 57 0 - 8.0-15.2 Violated in 13 structures by 0.97 A. Peak 10635 from cnoeabs.peaks (6.62, 0.91, 22.18 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.22: QE PHE 23 + QG1 VAL 63 OK 22 63 45 77 2.3-11.8 2.2/8238=62, 4803=15...(6) QE PHE 23 - QG1 VAL 53 far 0 99 0 - 6.5-18.9 Violated in 14 structures by 2.89 A. Peak 10636 from cnoeabs.peaks (6.67, 1.05, 21.00 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: QE TYR 27 - QG2 VAL 53 far 9 89 10 - 6.1-13.8 QE TYR 70 - QG2 VAL 53 far 6 60 10 - 5.4-11.7 HE22 GLN 111 - QG2 VAL 53 far 0 81 0 - 6.8-9.7 Violated in 19 structures by 1.95 A. Peak 10637 from cnoeabs.peaks (6.60, 1.05, 21.00 ppm; 5.07 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 23 - QG2 VAL 53 far 10 98 10 - 4.7-19.1 Violated in 19 structures by 8.31 A. Peak 10638 from cnoeabs.peaks (1.49, 1.03, 21.21 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: HD3 LYS 114 + QG2 THR 110 OK 100 100 100 100 2.0-5.1 1.8/9290=78, 3803=46...(20) HG3 PRO 57 - QG2 THR 110 far 0 68 0 - 5.5-8.1 HG13 ILE 101 - QG2 THR 110 far 0 100 0 - 8.8-13.9 QB ALA 134 - QG2 THR 110 far 0 95 0 - 9.6-11.8 Violated in 3 structures by 0.09 A. Peak 10640 from cnoeabs.peaks (2.41, 3.26, 50.40 ppm; 6.12 A): 4 out of 4 assignments used, quality = 1.00: QE MET 46 + HD2 PRO 52 OK 92 97 95 100 4.6-7.6 10700/4.6=85...(11) HG3 GLN 47 + HD2 PRO 52 OK 87 87 100 100 3.8-7.3 3.6/10673=84, ~10678=57...(18) HG2 GLN 47 + HD2 PRO 52 OK 87 87 100 100 4.2-7.5 3.6/10673=84, ~10678=57...(18) HG2 MET 46 + HD2 PRO 52 OK 31 85 40 93 6.2-8.3 10715/3.0=69...(8) Violated in 0 structures by 0.00 A. Peak 10641 from cnoeabs.peaks (2.40, 4.10, 62.73 ppm; 6.59 A): 7 out of 13 assignments used, quality = 1.00: HG2 MET 46 + HA PRO 52 OK 94 95 100 99 2.3-5.2 10715/2.3=90...(13) QE MET 46 + HA PRO 52 OK 90 90 100 100 1.9-6.1 10687/3.6=76, ~10715=70...(17) HG2 GLN 47 + HA PRO 52 OK 73 73 100 100 3.4-5.6 3.6/8174=97, ~10678=72...(18) HG3 GLN 47 + HA PRO 52 OK 73 73 100 100 3.6-5.6 3.6/8174=97, ~10678=72...(18) HG2 MET 46 + HA VAL 53 OK 46 46 100 100 5.1-7.0 10707/3.2=89...(40) QE MET 46 + HA VAL 53 OK 43 43 100 100 2.0-6.8 10489/3.0=85...(30) HG2 MET 59 + HA THR 99 OK 28 80 70 51 4.7-8.5 3.4/1345=21...(7) HB ILE 91 - HA THR 99 poor 18 86 40 53 7.1-11.0 8968/10163=37...(5) HG3 MET 59 - HA THR 99 poor 18 86 45 46 5.4-10.0 3.4/1345=21...(7) HG3 GLN 47 - HA VAL 53 poor 11 32 35 - 7.5-9.4 HG3 MET 11 - HA THR 99 far 9 61 15 - 5.6-22.0 HG2 GLN 47 - HA VAL 53 poor 6 32 20 - 6.9-9.6 HG3 MET 11 - HA VAL 53 far 0 29 0 - 9.8-29.6 Violated in 0 structures by 0.00 A. Peak 10642 from cnoeabs.peaks (3.81, 2.05, 32.05 ppm; 4.82 A): 2 out of 5 assignments used, quality = 0.98: HA GLN 47 + HB2 PRO 52 OK 87 87 100 100 1.8-3.4 10674=80, 10457/2.3=76...(20) HA3 GLY 50 + HB2 PRO 52 OK 84 99 85 100 5.3-6.9 ~9831=47, ~8230=44...(13) HA TYR 27 - HB2 PRO 33 far 2 45 5 - 6.0-12.4 HA MET 68 - HB2 PRO 33 far 0 43 0 - 9.5-15.9 HD2 PRO 118 - HB2 PRO 52 far 0 93 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10643 from cnoeabs.peaks (3.81, 3.54, 50.40 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 50 + HD3 PRO 52 OK 98 98 100 100 2.7-4.7 1.8/9831=67, 3.6/8205=65...(13) HA GLN 47 + HD3 PRO 52 OK 92 92 100 100 1.8-4.9 10674/3.0=65...(16) HD2 PRO 118 - HD3 PRO 52 far 0 89 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 10644 from cnoeabs.peaks (7.66, 3.26, 50.40 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: H GLY 50 + HD2 PRO 52 OK 100 100 100 100 3.5-5.3 6484/8206=100, 8189=100...(18) Violated in 0 structures by 0.00 A. Peak 10645 from cnoeabs.peaks (7.66, 0.96, 19.03 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H GLY 50 + QG2 THR 51 OK 100 100 100 100 3.6-4.4 8192=97, 6484/6489=91...(15) HD21 ASN 130 - QG2 THR 51 far 0 93 0 - 6.7-12.0 H GLU 122 - QG2 THR 51 far 0 85 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 10646 from cnoeabs.peaks (7.49, 0.96, 19.03 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.98: HE ARG 49 + QG2 THR 51 OK 98 98 100 100 1.9-5.2 2.9/8216=87, 3.9/8226=70...(10) HE21 GLN 47 - QG2 THR 51 far 5 100 5 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 10647 from cnoeabs.peaks (7.39, 0.96, 19.03 ppm; 6.27 A): 2 out of 2 assignments used, quality = 1.00: H ARG 49 + QG2 THR 51 OK 100 100 100 100 3.1-4.2 8208/6489=98...(18) H LYS 114 + QG2 THR 51 OK 45 100 100 45 3.9-5.9 10670=15, 7402/8228=14...(6) Violated in 0 structures by 0.00 A. Peak 10648 from cnoeabs.peaks (7.12, 0.96, 19.03 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.85: QE PHE 45 + QG2 THR 51 OK 69 100 75 92 4.3-8.2 2.2/10649=66...(11) QD TYR 117 + QG2 THR 51 OK 51 73 100 70 1.7-5.3 2.7/10462=30...(14) QD PHE 106 - QG2 THR 51 far 0 90 0 - 9.9-15.0 Violated in 1 structures by 0.02 A. Peak 10649 from cnoeabs.peaks (7.02, 0.96, 19.03 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.21: HZ PHE 45 + QG2 THR 51 OK 21 97 35 63 5.7-10.1 2.2/10648=49...(4) HD22 ASN 130 - QG2 THR 51 far 4 87 5 - 6.1-13.2 QE PHE 43 - QG2 THR 51 far 0 78 0 - 7.2-9.4 Violated in 20 structures by 1.97 A. Peak 10650 from cnoeabs.peaks (6.64, 0.96, 19.03 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QG2 THR 51 far 0 98 0 - 7.8-10.8 Violated in 20 structures by 4.80 A. Peak 10651 from cnoeabs.peaks (4.26, 0.96, 19.03 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: HA2 GLY 50 + QG2 THR 51 OK 99 100 100 99 3.5-4.8 10652/2.1=64...(12) HA ARG 49 + QG2 THR 51 OK 96 97 100 99 4.1-4.6 3.6/8192=47...(12) HA ARG 140 - QG2 THR 51 far 5 93 5 - 4.7-13.5 HA PRO 118 - QG2 THR 51 far 0 87 0 - 6.0-9.1 HA ARG 141 - QG2 THR 51 far 0 71 0 - 7.9-15.4 HA GLU 142 - QG2 THR 51 far 0 93 0 - 9.0-18.8 HA SER 138 - QG2 THR 51 far 0 100 0 - 9.5-15.1 HA ALA 135 - QG2 THR 51 far 0 100 0 - 10.0-13.6 Violated in 2 structures by 0.01 A. Peak 10652 from cnoeabs.peaks (4.26, 4.36, 69.71 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.96: HA2 GLY 50 + HB THR 51 OK 96 100 100 96 4.6-5.6 10657/2.1=42, ~8192=38...(8) HA ARG 140 - HB THR 51 far 5 93 5 - 3.5-15.1 HA ARG 49 - HB THR 51 far 0 97 0 - 6.0-7.6 HA ARG 141 - HB THR 51 far 0 71 0 - 7.6-17.0 HA GLU 142 - HB THR 51 far 0 93 0 - 8.4-21.3 HA PRO 118 - HB THR 51 far 0 87 0 - 9.0-13.0 Violated in 20 structures by 0.73 A. Peak 10654 from cnoeabs.peaks (5.41, 4.26, 44.44 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 10655 from cnoeabs.peaks (3.54, 3.82, 44.44 ppm; 6.45 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 52 + HA3 GLY 50 OK 100 100 100 100 2.7-4.7 9831/1.8=99, 8205/3.6=97...(13) Violated in 0 structures by 0.00 A. Peak 10656 from cnoeabs.peaks (0.96, 3.82, 44.44 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HA3 GLY 50 OK 100 100 100 100 4.0-5.0 6489/3.6=97, 8192/2.9=90...(10) Violated in 0 structures by 0.00 A. Peak 10657 from cnoeabs.peaks (0.97, 4.26, 44.44 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 51 + HA2 GLY 50 OK 99 99 100 100 3.5-4.8 2.1/10652=98...(12) Violated in 0 structures by 0.00 A. Peak 10658 from cnoeabs.peaks (0.97, 4.27, 55.41 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + HA ARG 49 OK 98 98 100 100 4.1-4.6 8192/3.6=88...(14) Violated in 0 structures by 0.00 A. Peak 10659 from cnoeabs.peaks (0.95, 1.74, 30.11 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 51 + HB2 ARG 49 OK 100 100 100 100 3.1-3.6 6489/8220=98, 11393=96...(14) HB2 LEU 108 - HB3 ARG 109 poor 19 20 100 94 4.9-6.4 4.4/7293=76, ~9271=20...(16) QG2 THR 51 - HB3 ARG 109 far 0 38 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 10660 from cnoeabs.peaks (0.97, 1.34, 30.11 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.98: QG2 THR 51 + HB3 ARG 49 OK 98 98 100 100 1.9-2.3 11393/1.8=97...(13) HG12 ILE 136 - HB3 ARG 49 far 0 78 0 - 8.5-14.4 QD1 LEU 116 - HB3 ARG 49 far 0 81 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 10661 from cnoeabs.peaks (0.97, 3.08, 44.17 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.98: QG2 THR 51 + HD3 ARG 49 OK 98 98 100 100 2.4-5.7 8216=97, 8226/3.0=61...(17) QD1 LEU 116 - HD3 ARG 49 far 0 81 0 - 6.9-11.0 HG12 ILE 136 - HD3 ARG 49 far 0 78 0 - 7.9-16.8 Violated in 11 structures by 0.34 A. Peak 10662 from cnoeabs.peaks (8.52, 1.74, 30.11 ppm; 5.97 A): 3 out of 5 assignments used, quality = 0.97: H LYS 48 + HB2 ARG 49 OK 93 93 100 99 5.9-6.4 6451/6464=88...(8) H GLN 111 + HB3 ARG 109 OK 37 37 100 100 4.4-5.9 3.4/7308=74, ~7307=58...(10) H LEU 108 + HB3 ARG 109 OK 32 35 100 92 4.4-5.9 7277/4.0=79, 7303/4.6=39...(8) H MET 46 - HB2 ARG 49 poor 18 90 20 - 6.9-8.2 H CYS 121 - HB2 ARG 49 far 0 81 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 10663 from cnoeabs.peaks (8.53, 1.34, 30.11 ppm; 6.42 A): 2 out of 3 assignments used, quality = 0.99: H MET 46 + HB3 ARG 49 OK 95 95 100 100 6.0-7.3 2.9/8196=90, ~9824=76...(16) H LYS 48 + HB3 ARG 49 OK 89 89 100 100 5.0-5.9 4.6/6465=93...(9) H CYS 121 - HB3 ARG 49 far 0 87 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 10664 from cnoeabs.peaks (7.39, 2.07, 44.17 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: H ARG 49 + HD2 ARG 49 OK 100 100 100 100 3.2-4.8 1274/3.0=83, 6464/3.7=82...(18) H LYS 114 - HD2 ARG 49 far 0 100 0 - 6.7-12.2 Violated in 0 structures by 0.00 A. Peak 10665 from cnoeabs.peaks (7.00, 2.07, 44.17 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.88: HZ PHE 45 + HD2 ARG 49 OK 88 99 90 100 2.6-8.2 2.2/9804=81, ~9828=65...(12) HD22 ASN 130 - HD2 ARG 49 far 5 100 5 - 5.8-14.2 QE PHE 43 - HD2 ARG 49 far 0 100 0 - 9.5-13.4 Violated in 9 structures by 0.47 A. Peak 10666 from cnoeabs.peaks (7.10, 3.08, 44.17 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 45 + HD3 ARG 49 OK 89 89 100 100 1.8-5.4 9804/1.8=78...(18) QD TYR 70 - HD3 ARG 49 far 0 76 0 - 8.4-12.7 Violated in 1 structures by 0.03 A. Peak 10667 from cnoeabs.peaks (7.20, 3.08, 44.17 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 45 + HD3 ARG 49 OK 85 85 100 100 2.7-5.5 2.2/9828=93, ~9804=69...(15) Violated in 0 structures by 0.00 A. Peak 10668 from cnoeabs.peaks (7.37, 3.08, 44.17 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.93: H ARG 49 + HD3 ARG 49 OK 93 93 100 100 2.6-4.7 6469=81, 6464/3.7=79...(20) H LYS 114 - HD3 ARG 49 far 0 96 0 - 7.2-12.0 QD PHE 43 - HD3 ARG 49 far 0 78 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 10669 from cnoeabs.peaks (7.49, 3.08, 44.17 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 47 - HD3 ARG 49 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 10671 from cnoeabs.peaks (4.21, 1.60, 25.35 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 45 + HG3 LYS 48 OK 99 100 100 100 2.4-4.6 6431/1183=71...(13) HA PHE 67 - HG3 LYS 36 far 0 75 0 - 7.4-12.3 HA PHE 43 - HG3 LYS 48 far 0 90 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 10672 from cnoeabs.peaks (3.54, 3.80, 59.57 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + HA GLN 47 OK 99 99 100 100 1.8-4.9 3.0/10674=92...(17) HB2 PHE 45 - HA GLN 47 far 0 65 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 10673 from cnoeabs.peaks (3.25, 3.80, 59.57 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + HA GLN 47 OK 100 100 100 100 2.1-4.4 3.0/10674=83...(17) Violated in 0 structures by 0.00 A. Peak 10674 from cnoeabs.peaks (2.05, 3.80, 59.57 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 52 + HA GLN 47 OK 99 100 100 99 1.8-3.4 2.3/8174=61...(20) HD2 ARG 49 - HA GLN 47 far 4 87 5 - 5.1-8.5 Violated in 0 structures by 0.00 A. Peak 10675 from cnoeabs.peaks (1.90, 3.80, 59.57 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HB3 LYS 48 - HA GLN 47 far 0 60 0 - 5.5-6.6 HB3 ARG 140 - HA GLN 47 far 0 96 0 - 8.7-19.0 HB2 PRO 118 - HA GLN 47 far 0 89 0 - 9.0-14.3 Violated in 20 structures by 1.79 A. Peak 10678 from cnoeabs.peaks (2.04, 2.36, 28.08 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.87: HB2 PRO 52 + HB2 GLN 47 OK 87 87 100 100 1.6-3.6 10674/2.9=70, ~8174=53...(35) Violated in 0 structures by 0.00 A. Peak 10680 from cnoeabs.peaks (4.09, 2.42, 33.10 ppm; 4.33 A): 2 out of 9 assignments used, quality = 1.00: HA PRO 52 + HG3 GLN 47 OK 99 100 100 99 3.6-5.6 8174/3.6=58...(18) HA PRO 52 + HG2 GLN 47 OK 99 100 100 99 3.4-5.6 8174/3.6=58...(18) HD3 PRO 118 - HG3 GLN 133 poor 11 57 20 - 3.7-9.9 HD3 PRO 118 - HG2 GLN 133 far 9 58 15 - 4.8-9.4 HA LEU 132 - HG3 GLN 133 far 9 85 10 - 5.3-7.1 HA LEU 132 - HG2 GLN 133 far 0 86 0 - 6.2-7.9 HA VAL 53 - HG2 GLN 47 far 0 93 0 - 6.9-9.6 HA VAL 53 - HG3 GLN 47 far 0 93 0 - 7.5-9.4 HB THR 110 - HG3 GLN 133 far 0 91 0 - 8.9-13.2 Violated in 4 structures by 0.06 A. Peak 10681 from cnoeabs.peaks (7.38, 3.90, 57.09 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: H ARG 49 + HA MET 46 OK 100 100 100 100 3.2-4.0 1274/11505=63...(18) H LYS 114 - HA MET 46 far 0 100 0 - 7.3-9.6 H ASP 41 - HA MET 46 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 10682 from cnoeabs.peaks (7.20, 3.90, 57.09 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 45 + HA MET 46 OK 87 89 100 98 2.1-5.4 6382/2.9=61, 8172/4.1=60...(15) Violated in 1 structures by 0.01 A. Peak 10683 from cnoeabs.peaks (6.99, 2.42, 18.74 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.78: QE PHE 43 + QE MET 46 OK 78 99 80 98 3.8-6.8 9809/10699=57...(10) HZ PHE 45 - QE MET 46 poor 12 85 25 58 4.9-9.8 10737/10701=24...(8) QD PHE 38 - QE MET 46 far 7 68 10 - 5.9-11.0 HD22 ASN 130 - QE MET 46 far 0 97 0 - 9.0-15.8 Violated in 12 structures by 0.58 A. Peak 10684 from cnoeabs.peaks (8.01, 2.42, 18.74 ppm; 4.46 A): 2 out of 6 assignments used, quality = 0.99: H GLN 47 + QE MET 46 OK 90 90 100 100 3.0-5.5 3.0/1082=63, 4.6/1084=55...(27) H THR 51 + QE MET 46 OK 89 99 90 100 3.5-7.1 8217=98, 4.0/10695=66...(14) H ARG 140 - QE MET 46 far 0 95 0 - 7.5-15.9 H ARG 145 - QE MET 46 far 0 100 0 - 9.0-20.4 H ARG 144 - QE MET 46 far 0 73 0 - 9.0-19.9 H ILE 58 - QE MET 46 far 0 63 0 - 9.5-13.9 Violated in 3 structures by 0.07 A. Peak 10685 from cnoeabs.peaks (8.13, 2.42, 18.74 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.99: H TYR 115 + QE MET 46 OK 99 99 100 100 2.6-4.2 3.0/10696=90...(18) Violated in 0 structures by 0.00 A. Peak 10686 from cnoeabs.peaks (8.39, 2.42, 18.74 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + QE MET 46 OK 95 99 100 96 2.2-6.3 9390/10696=59...(15) H LEU 116 + QE MET 46 OK 93 93 100 100 1.8-4.5 3.6/10696=89...(20) Violated in 0 structures by 0.00 A. Peak 10687 from cnoeabs.peaks (8.69, 2.42, 18.74 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: H VAL 53 + QE MET 46 OK 100 100 100 100 2.1-5.8 3.9/10489=77...(12) H ILE 56 - QE MET 46 far 3 68 5 - 5.8-10.7 H ASN 130 - QE MET 46 far 0 100 0 - 8.3-13.0 Violated in 6 structures by 0.13 A. Peak 10688 from cnoeabs.peaks (2.70, 3.22, 34.70 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HB3 TYR 115 + HG3 MET 46 OK 99 99 100 100 2.1-7.5 ~8170=85, ~10691=85...(25) HB2 PHE 43 + HG3 MET 46 OK 95 96 100 100 4.5-6.7 ~971=69, ~10486=67...(20) HB3 MET 46 + HG3 MET 46 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 PHE 38 - HG3 MET 46 poor 14 57 25 - 5.7-13.4 HB3 GLU 120 - HG3 MET 46 far 0 65 0 - 8.6-14.3 HB3 TYR 70 - HG3 MET 46 far 0 57 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 10689 from cnoeabs.peaks (2.12, 2.42, 18.74 ppm; 3.52 A): 1 out of 8 assignments used, quality = 0.49: HB VAL 53 + QE MET 46 OK 49 83 60 98 2.9-5.8 2.1/10493=59...(22) HG3 PRO 118 - QE MET 46 poor 11 85 25 54 3.7-9.6 2.3/10485=19...(9) HB2 GLN 133 - QE MET 46 far 0 71 0 - 7.2-12.0 HG2 GLN 111 - QE MET 46 far 0 97 0 - 7.4-10.6 HB3 GLN 133 - QE MET 46 far 0 68 0 - 8.6-13.3 HB VAL 73 - QE MET 46 far 0 100 0 - 9.0-13.3 HB3 GLN 25 - QE MET 46 far 0 78 0 - 9.9-16.4 HB3 LYS 36 - QE MET 46 far 0 65 0 - 10.0-14.1 Violated in 18 structures by 1.01 A. Peak 10691 from cnoeabs.peaks (2.94, 2.42, 18.74 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.97: HB2 TYR 115 + QE MET 46 OK 97 97 100 100 2.0-4.8 2.9/10696=88...(19) HE3 LYS 48 - QE MET 46 far 0 99 0 - 6.3-9.6 HE2 LYS 48 - QE MET 46 far 0 97 0 - 6.8-10.6 HB3 TYR 27 - QE MET 46 far 0 60 0 - 6.8-17.0 HD2 ARG 35 - QE MET 46 far 0 63 0 - 8.2-16.5 HB3 PHE 67 - QE MET 46 far 0 96 0 - 8.5-13.2 HB3 ASN 130 - QE MET 46 far 0 100 0 - 9.5-14.4 Violated in 4 structures by 0.03 A. Peak 10693 from cnoeabs.peaks (3.09, 2.42, 18.74 ppm; 5.23 A): 2 out of 5 assignments used, quality = 0.68: HD3 ARG 49 + QE MET 46 OK 56 99 60 94 3.2-7.5 8194/1083=60...(14) HA TYR 119 + QE MET 46 OK 27 100 30 90 5.0-9.2 9421/10701=65...(10) HB2 TYR 27 - QE MET 46 far 0 65 0 - 7.9-17.1 HE3 LYS 34 - QE MET 46 far 0 63 0 - 8.5-18.4 HD2 ARG 109 - QE MET 46 far 0 65 0 - 8.8-13.4 Violated in 10 structures by 0.60 A. Peak 10694 from cnoeabs.peaks (4.08, 2.42, 18.74 ppm; 4.09 A): 3 out of 7 assignments used, quality = 0.96: HA PRO 52 + QE MET 46 OK 80 90 95 93 1.9-6.1 3.6/10687=40, ~10715=27...(19) HA VAL 53 + QE MET 46 OK 70 100 70 100 2.0-6.8 3.0/10489=69...(31) HD3 PRO 118 + QE MET 46 OK 40 89 60 75 3.5-8.4 4.8/10478=31...(13) HB THR 110 - QE MET 46 far 0 71 0 - 7.4-10.6 HA LEU 132 - QE MET 46 far 0 100 0 - 8.7-13.4 HA LYS 24 - QE MET 46 far 0 78 0 - 9.5-16.8 HA LYS 34 - QE MET 46 far 0 99 0 - 10.0-15.2 Violated in 2 structures by 0.02 A. Peak 10695 from cnoeabs.peaks (4.38, 2.42, 18.74 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.42: HB THR 51 + QE MET 46 OK 42 81 60 88 3.8-7.3 2.1/10700=59, 8223=32...(10) HA PRO 57 - QE MET 46 far 0 71 0 - 7.9-12.3 Violated in 20 structures by 1.46 A. Peak 10696 from cnoeabs.peaks (4.53, 2.42, 18.74 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.80: HA TYR 115 + QE MET 46 OK 80 87 100 92 1.2-4.1 10277=32, 3.7/8170=32...(17) Violated in 2 structures by 0.07 A. Peak 10697 from cnoeabs.peaks (2.80, 2.42, 18.74 ppm; 4.75 A): 2 out of 9 assignments used, quality = 0.80: HE3 LYS 114 + QE MET 46 OK 69 87 90 88 3.1-7.3 4.9/10490=47...(7) HB3 TYR 119 + QE MET 46 OK 35 83 55 76 3.4-8.2 8148/10701=49...(7) HB3 ASN 54 - QE MET 46 far 3 60 5 - 6.0-10.6 HB3 ASP 41 - QE MET 46 far 0 100 0 - 6.4-10.1 HG3 GLN 111 - QE MET 46 far 0 78 0 - 6.6-9.7 HB2 ASP 41 - QE MET 46 far 0 57 0 - 6.9-10.6 HB2 ASN 139 - QE MET 46 far 0 81 0 - 7.4-15.9 HB2 ASP 40 - QE MET 46 far 0 71 0 - 7.4-11.5 HB3 ASN 139 - QE MET 46 far 0 100 0 - 8.5-16.9 Violated in 5 structures by 0.12 A. Peak 10698 from cnoeabs.peaks (1.41, 2.42, 18.74 ppm; 5.07 A): 4 out of 6 assignments used, quality = 1.00: HG LEU 116 + QE MET 46 OK 96 98 100 98 3.2-5.8 11029/10701=51...(21) HD2 LYS 114 + QE MET 46 OK 94 100 95 99 4.0-7.7 3826/10481=78...(10) HB3 LYS 114 + QE MET 46 OK 59 63 95 99 2.9-6.8 1.8/10490=89...(11) HG2 ARG 49 + QE MET 46 OK 54 71 95 80 3.0-6.9 3.0/10693=44...(10) HG2 LYS 24 - QE MET 46 far 0 100 0 - 7.0-18.6 HB2 LEU 69 - QE MET 46 far 0 63 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 10699 from cnoeabs.peaks (1.06, 2.42, 18.74 ppm; 2.90 A): 2 out of 6 assignments used, quality = 0.91: QG2 VAL 53 + QE MET 46 OK 88 100 90 98 1.6-5.1 2.1/10489=45...(29) HG3 LYS 114 + QE MET 46 OK 25 100 35 71 3.5-7.1 2.9/10490=23...(11) HB2 LEU 116 - QE MET 46 poor 11 85 25 53 4.0-7.4 4.5/10478=14...(16) QG2 THR 110 - QE MET 46 far 0 73 0 - 4.6-7.7 QD2 LEU 26 - QE MET 46 far 0 83 0 - 5.8-10.4 HG2 ARG 35 - QE MET 46 far 0 92 0 - 9.5-15.8 Violated in 7 structures by 0.24 A. Peak 10700 from cnoeabs.peaks (0.94, 2.42, 18.74 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.72: QG2 THR 51 + QE MET 46 OK 72 85 90 95 1.7-5.6 2.1/10695=72...(16) QG2 VAL 63 - QE MET 46 far 0 93 0 - 7.1-12.3 QD2 LEU 29 - QE MET 46 far 0 68 0 - 8.3-13.6 QD1 LEU 29 - QE MET 46 far 0 81 0 - 8.3-13.4 HB2 LEU 64 - QE MET 46 far 0 78 0 - 8.5-11.5 QG2 ILE 91 - QE MET 46 far 0 93 0 - 9.1-12.2 HB2 LEU 108 - QE MET 46 far 0 96 0 - 9.4-11.7 HG3 ARG 35 - QE MET 46 far 0 83 0 - 10.0-14.9 Violated in 2 structures by 0.18 A. Peak 10701 from cnoeabs.peaks (0.51, 2.42, 18.74 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 42 + QE MET 46 OK 92 99 95 99 1.8-5.7 10279/10488=49...(24) Violated in 8 structures by 0.30 A. Peak 10702 from cnoeabs.peaks (0.32, 2.42, 18.74 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 42 + QE MET 46 OK 97 97 100 100 2.9-6.2 2.1/10701=98, ~10620=46...(18) HG2 LYS 123 - QE MET 46 far 0 78 0 - 7.3-12.5 Violated in 6 structures by 0.15 A. Peak 10704 from cnoeabs.peaks (7.30, 2.19, 31.86 ppm; 5.42 A): 2 out of 5 assignments used, quality = 0.99: QD TYR 115 + HB2 MET 46 OK 97 97 100 100 3.3-6.4 8170/1084=91...(17) QD TYR 115 + HB3 PRO 57 OK 76 84 90 100 3.0-7.5 ~10421=64, ~10585=64...(23) QE PHE 106 - HB3 PRO 57 far 4 79 5 - 6.6-15.4 HZ2 TRP 17 - HB3 PRO 57 far 0 83 0 - 8.3-18.4 H PHE 67 - HB3 PRO 57 far 0 88 0 - 8.5-12.9 Violated in 2 structures by 0.01 A. Peak 10705 from cnoeabs.peaks (8.54, 2.19, 31.86 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: H MET 46 + HB2 MET 46 OK 100 100 100 100 3.5-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 40 79 100 50 4.2-7.8 ~3614=24, ~3614=15...(5) H CYS 121 - HB2 MET 46 far 0 100 0 - 8.9-13.4 H ASP 40 - HB2 MET 46 far 0 57 0 - 9.3-11.9 H GLN 111 - HB2 MET 46 far 0 93 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 10707 from cnoeabs.peaks (1.05, 2.39, 34.70 ppm; 4.54 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 1.6-3.9 10699/3.3=61...(35) HB2 LEU 116 - HG2 MET 46 far 5 90 5 - 5.8-10.6 HG3 LYS 114 - HG2 MET 46 far 0 100 0 - 7.0-9.7 QD2 LEU 26 - HG2 MET 46 far 0 76 0 - 7.9-12.9 QG2 THR 110 - HG2 MET 46 far 0 81 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 10708 from cnoeabs.peaks (0.52, 2.39, 34.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HG2 MET 46 OK 100 100 100 100 2.3-4.9 10620/1.8=86...(24) Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (0.92, 2.39, 34.70 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 53 + HG2 MET 46 OK 95 95 100 100 2.2-5.4 2.1/10707=93, ~10489=64...(39) Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (0.88, 2.19, 31.86 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: HB3 LEU 42 + HB2 MET 46 OK 93 93 100 100 4.4-7.9 ~10620=66, ~10708=63...(13) QG1 VAL 53 + HB2 MET 46 OK 76 76 100 100 2.4-7.2 10493/1084=99, ~10707=83...(25) QG2 ILE 56 + HB3 PRO 57 OK 74 74 100 100 4.2-4.9 10621/2.3=61...(27) QD1 LEU 64 + HB3 PRO 57 OK 62 62 100 100 4.9-6.5 ~10424=98, ~10593=98...(39) QG1 VAL 53 + HB3 PRO 57 OK 44 62 90 78 4.6-9.0 8237/9350=44...(5) QG1 VAL 63 + HB3 PRO 57 OK 30 60 55 92 5.1-8.7 ~8359=34, ~8362=34...(9) QD1 ILE 101 - HB3 PRO 57 lone 11 89 75 16 5.1-9.5 9181/1053=6, 9181/1053=4...(5) QG2 ILE 136 - HB2 MET 46 far 10 100 10 - 6.4-12.0 QG2 ILE 101 - HB3 PRO 57 lone 7 90 60 14 4.5-10.7 9186/1053=4, 9186/1053=2...(6) QD1 LEU 97 - HB3 PRO 57 lone 5 89 40 13 3.9-11.9 9128/1053=5...(3) QG2 ILE 56 - HB2 MET 46 far 0 89 0 - 9.4-12.8 QG2 ILE 136 - HB3 PRO 57 far 0 90 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (0.61, 2.19, 31.86 ppm; 5.33 A): 2 out of 7 assignments used, quality = 0.93: QD2 LEU 64 + HB3 PRO 57 OK 78 78 100 100 2.3-4.6 11012/2.3=86...(40) QD1 ILE 56 + HB3 PRO 57 OK 67 70 95 100 4.8-6.9 8268/2.3=50, ~10621=44...(33) QD2 LEU 79 - HB2 MET 46 far 0 100 0 - 6.9-10.0 QD1 ILE 56 - HB2 MET 46 far 0 85 0 - 7.8-11.2 QD1 LEU 132 - HB2 MET 46 far 0 60 0 - 8.4-11.5 QD2 LEU 64 - HB2 MET 46 far 0 92 0 - 8.9-11.1 QD2 LEU 79 - HB3 PRO 57 far 0 89 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 10712 from cnoeabs.peaks (1.04, 2.19, 31.86 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 96 96 100 100 2.4-5.2 10707/3.0=93...(23) HB2 LEU 116 + HB2 MET 46 OK 94 99 95 99 4.5-8.7 ~10497=33, ~10232=32...(23) HG3 LYS 114 + HB2 MET 46 OK 71 97 100 73 4.9-8.2 10203/10704=40...(8) QG2 THR 110 + HB3 PRO 57 OK 48 83 100 58 5.0-7.8 9278/10704=34...(3) QG2 VAL 53 + HB3 PRO 57 OK 36 82 50 88 6.2-10.2 9808/9350=59...(5) QG2 THR 110 - HB2 MET 46 poor 13 97 25 55 7.2-10.2 9278/10704=44...(3) HG3 LYS 114 - HB3 PRO 57 far 12 83 15 - 5.9-11.5 HB2 LEU 116 - HB3 PRO 57 far 0 88 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (2.04, 2.39, 34.70 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.41: HB2 PRO 52 + HG2 MET 46 OK 41 90 50 91 3.7-7.5 ~10928=34, 10460/8229=27...(17) HA ARG 35 - HG2 MET 46 far 0 85 0 - 9.8-15.4 Violated in 18 structures by 1.27 A. Peak 10716 from cnoeabs.peaks (2.38, 7.23, 132.28 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.98: HG2 MET 46 + QD PHE 45 OK 92 92 100 100 3.9-6.3 5.1/6382=87...(16) HB2 GLN 47 + QD PHE 45 OK 58 73 95 83 6.1-8.5 4.7/10718=36...(12) HE2 LYS 123 + QD PHE 45 OK 33 58 90 63 2.9-9.5 10331=42, 1.8/10330=31 Violated in 0 structures by 0.00 A. Peak 10717 from cnoeabs.peaks (0.52, 7.23, 132.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 42 + QD PHE 45 OK 95 95 100 100 1.8-4.1 8161=93, 10740/6382=79...(22) Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (8.53, 7.23, 132.28 ppm; 5.46 A): 2 out of 3 assignments used, quality = 0.97: H MET 46 + QD PHE 45 OK 86 86 100 100 2.0-4.7 4.8=100 H LYS 48 + QD PHE 45 OK 76 83 100 92 4.5-5.7 6431/3.1=71...(10) H CYS 121 - QD PHE 45 far 4 77 5 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 10719 from cnoeabs.peaks (8.80, 7.23, 132.28 ppm; 5.99 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD PHE 45 OK 95 95 100 100 2.4-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 10720 from cnoeabs.peaks (8.54, 3.46, 38.81 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: H MET 46 + HB3 PHE 45 OK 99 99 100 100 2.8-4.4 4.4=100 H CYS 121 - HB3 PHE 45 far 5 100 5 - 8.2-12.8 H ASP 40 - HB3 PHE 45 far 0 60 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 10721 from cnoeabs.peaks (8.53, 3.51, 38.81 ppm; 5.28 A): 2 out of 3 assignments used, quality = 1.00: H MET 46 + HB2 PHE 45 OK 99 99 100 100 2.9-4.3 4.4=100 H LYS 48 + HB2 PHE 45 OK 53 73 100 72 5.8-6.1 6431/3.0=50...(3) H CYS 121 - HB2 PHE 45 far 0 96 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 10722 from cnoeabs.peaks (4.78, 7.13, 130.92 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.47: HA TYR 117 + QE PHE 45 OK 47 56 90 94 5.2-8.3 11228/2.2=62...(9) Violated in 15 structures by 0.77 A. Peak 10728 from cnoeabs.peaks (6.72, 4.16, 62.87 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 71 0 - 9.0-16.0 QE TYR 27 - HB3 SER 44 far 0 71 0 - 9.1-16.4 HZ PHE 43 - HB3 SER 44 far 0 100 0 - 9.3-11.7 HZ PHE 43 - HB2 SER 44 far 0 100 0 - 9.6-11.6 Violated in 20 structures by 4.06 A. Peak 10729 from cnoeabs.peaks (7.23, 4.16, 62.87 ppm; 5.45 A): 2 out of 2 assignments used, quality = 0.97: QD PHE 45 + HB2 SER 44 OK 92 99 100 93 3.5-6.3 6368/4.6=70, 2.4/9791=51...(7) QD PHE 45 + HB3 SER 44 OK 67 99 75 90 4.6-7.2 6368/4.6=70, ~9791=39...(5) Violated in 9 structures by 0.06 A. Peak 10730 from cnoeabs.peaks (7.37, 4.16, 62.87 ppm; 5.06 A): 4 out of 6 assignments used, quality = 0.97: H ASP 41 + HB2 SER 44 OK 89 95 95 99 4.8-7.6 2.9/896=43, ~896=33...(19) QD PHE 43 + HB2 SER 44 OK 48 92 90 58 5.4-7.3 5.0/6353=33, 2.7/9814=10...(7) H ASP 41 + HB3 SER 44 OK 33 95 35 98 5.6-7.9 2.9/895=45, ~896=31...(19) QD PHE 43 + HB3 SER 44 OK 21 92 40 58 5.6-7.4 5.0/6353=32, 2.7/9814=10...(7) H ARG 49 - HB3 SER 44 far 0 81 0 - 7.8-9.3 H ARG 49 - HB2 SER 44 far 0 81 0 - 8.2-9.2 Violated in 9 structures by 0.07 A. Peak 10732 from cnoeabs.peaks (1.02, 3.45, 57.70 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.96: QD2 LEU 116 + HA LEU 42 OK 92 92 100 100 3.0-6.0 9392/3.8=78, 9391/3.9=78...(11) HB2 LEU 116 + HA LEU 42 OK 51 93 65 84 5.1-8.1 ~10733=43, 11086/3.9=37...(8) QD2 LEU 69 - HA LEU 42 far 0 93 0 - 8.0-12.8 Violated in 6 structures by 0.04 A. Peak 10735 from cnoeabs.peaks (6.30, 0.31, 25.30 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: QD TYR 119 + QD2 LEU 42 OK 96 96 100 100 1.5-4.1 8160/2.1=95...(27) Violated in 0 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (6.93, 0.52, 22.80 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.68: QD TYR 112 + QD1 LEU 42 OK 68 100 75 91 4.4-7.7 9402/9391=64...(5) QD PHE 23 - QD1 LEU 42 far 0 96 0 - 7.7-17.0 HD2 HIS 14 - QD1 LEU 42 far 0 60 0 - 9.4-25.3 H LEU 29 - QD1 LEU 42 far 0 90 0 - 9.5-14.5 Violated in 15 structures by 0.79 A. Peak 10737 from cnoeabs.peaks (7.00, 0.52, 22.80 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 45 + QD1 LEU 42 OK 93 99 95 99 2.0-7.1 3.8/8161=75...(11) QE PHE 43 + QD1 LEU 42 OK 92 99 95 98 3.5-6.8 8163/2.1=68...(11) HZ PHE 67 - QD1 LEU 42 far 0 100 0 - 8.8-14.1 Violated in 5 structures by 0.08 A. Peak 10738 from cnoeabs.peaks (7.12, 0.52, 22.80 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 45 + QD1 LEU 42 OK 99 100 100 99 1.7-5.1 2.2/8161=90...(16) QD TYR 117 + QD1 LEU 42 OK 34 65 60 86 2.5-7.4 3.7/8158=44...(15) Violated in 3 structures by 0.02 A. Peak 10739 from cnoeabs.peaks (7.86, 0.52, 22.80 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: H TYR 119 + QD1 LEU 42 OK 100 100 100 100 2.8-5.7 9420=98, 4.0/8160=63...(20) H PHE 38 - QD1 LEU 42 poor 19 95 20 - 4.6-8.7 H ARG 55 - QD1 LEU 42 far 0 85 0 - 8.2-11.9 Violated in 1 structures by 0.06 A. Peak 10740 from cnoeabs.peaks (8.54, 0.52, 22.80 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: H MET 46 + QD1 LEU 42 OK 99 99 100 99 2.6-5.4 1082/10701=58...(12) H CYS 121 - QD1 LEU 42 poor 20 100 20 - 4.7-8.1 H ASP 40 - QD1 LEU 42 poor 13 60 35 64 5.5-7.0 3.6/8151=27, 6305/4.4=26...(7) H LEU 72 - QD1 LEU 42 far 0 73 0 - 9.2-12.9 H GLN 111 - QD1 LEU 42 far 0 92 0 - 9.3-11.5 Violated in 2 structures by 0.05 A. Peak 10741 from cnoeabs.peaks (8.78, 0.52, 22.80 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.97: H PHE 43 + QD1 LEU 42 OK 89 89 100 100 2.4-4.5 6329=83, 3.6/914=73...(20) H PHE 45 + QD1 LEU 42 OK 78 85 95 97 3.8-6.1 4.2/8161=57...(10) Violated in 0 structures by 0.00 A. Peak 10742 from cnoeabs.peaks (7.32, 0.31, 25.30 ppm; 5.64 A): 2 out of 4 assignments used, quality = 0.95: QD TYR 115 + QD2 LEU 42 OK 88 95 95 98 3.7-7.5 8170/10495=54...(15) H PHE 67 + QD2 LEU 42 OK 54 63 95 91 4.0-8.2 4.4/8154=33...(14) H ARG 35 - QD2 LEU 42 poor 11 99 25 46 6.8-13.4 8132/8122=25...(3) H ASP 30 - QD2 LEU 42 far 0 97 0 - 9.1-13.1 Violated in 3 structures by 0.03 A. Peak 10743 from cnoeabs.peaks (8.64, 0.31, 25.30 ppm; 6.07 A): 2 out of 3 assignments used, quality = 1.00: H LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-4.4 5.1=100 H LEU 69 + QD2 LEU 42 OK 27 99 30 90 6.3-10.4 10221/9394=70...(6) H ILE 56 - QD2 LEU 42 far 8 85 10 - 6.4-11.7 Violated in 0 structures by 0.00 A. Peak 10744 from cnoeabs.peaks (8.77, 0.31, 25.30 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: H PHE 43 + QD2 LEU 42 OK 100 100 100 100 2.2-4.6 6330=100, 6329/2.1=97...(20) Violated in 0 structures by 0.00 A. Peak 10745 from cnoeabs.peaks (8.76, -0.23, 40.39 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H PHE 43 + HB2 LEU 42 OK 100 100 100 100 2.3-4.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 10746 from cnoeabs.peaks (7.21, 3.45, 57.70 ppm; 5.68 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 45 + HA LEU 42 OK 97 97 100 100 1.9-4.5 2.4/918=98, 8161/914=88...(13) QD TYR 27 - HA LEU 42 far 0 98 0 - 8.6-14.7 H GLU 37 - HA LEU 42 far 0 100 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 10747 from cnoeabs.peaks (6.24, 2.80, 41.76 ppm; 6.14 A): 2 out of 3 assignments used, quality = 0.78: QE TYR 119 + HB3 ASP 41 OK 69 100 90 76 2.3-8.7 9431=32, 8166/4.5=24...(7) QE PHE 38 + HB3 ASP 41 OK 30 60 85 58 5.2-8.6 4.7/903=36, 8166/4.5=24...(5) HZ PHE 38 - HB3 ASP 41 poor 18 89 20 - 6.1-10.8 Violated in 2 structures by 0.04 A. Peak 10748 from cnoeabs.peaks (7.37, 2.83, 39.41 ppm; 6.53 A): 3 out of 5 assignments used, quality = 1.00: H ASP 41 + HB2 ASP 40 OK 99 99 100 100 2.1-3.7 4.4=100 QD PHE 43 + HB2 ASP 40 OK 79 81 100 98 4.2-7.1 ~875=64, ~875=50...(12) QD PHE 43 + HB3 ASN 54 OK 30 67 95 47 4.9-9.0 11212/4.5=22...(4) H LYS 114 - HB2 ASN 139 far 7 72 10 - 5.6-13.0 H ARG 109 - HB2 ASN 139 lone 2 46 45 11 7.0-9.7 4.3/9740=5, 4.0/9741=2 Violated in 0 structures by 0.00 A. Peak 10749 from cnoeabs.peaks (7.37, 2.75, 39.41 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: H ASP 41 + HB3 ASP 40 OK 99 99 100 100 1.8-3.8 4.4=100 QD PHE 43 + HB3 ASP 40 OK 80 81 100 99 4.7-6.8 ~875=68, ~875=55...(16) QD PHE 43 + HB2 ASN 54 OK 40 67 95 63 4.7-8.4 11212/4.5=24, ~10432=14...(8) H LYS 114 - HB2 ASN 54 far 0 82 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 10750 from cnoeabs.peaks (6.98, 1.38, 40.66 ppm; 6.05 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 38 + HB3 LEU 39 OK 92 92 100 100 3.7-6.9 6260/3.3=94, ~8129=77...(24) QE PHE 43 + HB3 LEU 39 OK 87 87 100 100 1.9-4.2 4745/3.2=83, 4755/3.2=66...(15) HZ PHE 67 - HB3 LEU 39 far 0 83 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 10751 from cnoeabs.peaks (6.99, 0.98, 40.66 ppm; 5.87 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 43 + HB2 LEU 39 OK 99 99 100 100 2.1-5.0 4745/3.2=92, 4755/3.2=72...(15) QD PHE 38 + HB2 LEU 39 OK 71 71 100 100 4.5-6.7 6260/3.3=77, ~8129=73...(24) Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (8.27, 0.98, 40.66 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-3.5 3.3=100 H GLN 25 - HB2 LEU 39 far 5 99 5 - 5.0-12.6 H ASP 32 - HB2 LEU 39 far 0 100 0 - 8.3-11.4 H LEU 64 - HB2 LEU 39 far 0 73 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (8.60, 0.98, 40.66 ppm; 6.35 A): 1 out of 1 assignment used, quality = 0.76: H ASP 40 + HB2 LEU 39 OK 76 76 100 100 2.3-3.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (8.64, 3.14, 57.29 ppm; 6.71 A): 2 out of 3 assignments used, quality = 1.00: H LEU 42 + HA LEU 39 OK 100 100 100 100 3.1-4.8 6304=100, 6305/3.6=87...(14) H ILE 56 + HA LEU 39 OK 20 76 65 41 6.2-12.8 4.0/11063=40 H LEU 69 - HA LEU 39 far 15 100 15 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (8.59, 0.67, 22.21 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.88: H ASP 40 + QD2 LEU 39 OK 88 89 100 99 3.7-4.7 3.6/862=70, 4.1/861=57...(18) H LEU 72 - QD2 LEU 39 far 0 78 0 - 6.5-11.2 Violated in 8 structures by 0.04 A. Peak 10756 from cnoeabs.peaks (7.81, 0.02, 26.33 ppm; 5.86 A): 2 out of 6 assignments used, quality = 1.00: H TYR 27 + QD1 LEU 39 OK 99 99 100 100 2.5-5.1 3.0/8046=98...(29) H LEU 26 + QD1 LEU 39 OK 93 93 100 100 2.0-5.8 3.9/10905=74...(28) H ARG 55 - QD1 LEU 39 poor 16 65 25 - 7.0-10.9 H SER 44 - QD1 LEU 39 far 0 100 0 - 7.9-9.3 H TRP 17 - QD1 LEU 39 far 0 71 0 - 8.4-17.7 H GLY 94 - QD1 LEU 39 far 0 100 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 10757 from cnoeabs.peaks (6.95, 1.77, 26.52 ppm; 4.93 A): 1 out of 9 assignments used, quality = 0.96: QD PHE 38 + HG LEU 39 OK 96 97 100 100 2.9-5.0 8126/2.1=72...(22) QD TYR 112 - HG LEU 95 poor 16 44 35 - 4.4-10.4 QD PHE 23 - HG LEU 39 far 9 93 10 - 3.9-14.1 QD PHE 23 - HG LEU 95 far 0 59 0 - 7.1-15.4 QD TYR 112 - HG LEU 72 far 0 37 0 - 7.6-10.0 QD PHE 23 - HG LEU 72 far 0 49 0 - 8.4-18.8 QD TYR 112 - HG LEU 39 far 0 76 0 - 8.5-11.3 QD PHE 38 - HG LEU 95 far 0 62 0 - 8.9-14.3 QD PHE 38 - HG LEU 72 far 0 52 0 - 9.4-14.5 Violated in 2 structures by 0.01 A. Peak 10758 from cnoeabs.peaks (2.97, 0.02, 26.33 ppm; 5.49 A): 3 out of 7 assignments used, quality = 1.00: HB3 TYR 27 + QD1 LEU 39 OK 95 100 95 100 1.6-7.1 3.0/8046=94...(25) HB3 PHE 67 + QD1 LEU 39 OK 84 89 95 100 1.8-7.2 4.4/9812=58, 3.7/8406=56...(27) HB2 TYR 115 + QD1 LEU 39 OK 55 87 70 90 5.3-9.0 9898/11159=33...(14) HB2 ASP 30 - QD1 LEU 39 far 10 98 10 - 5.6-10.8 HB3 HIS 14 - QD1 LEU 39 far 4 81 5 - 3.6-17.2 HA VAL 71 - QD1 LEU 39 far 0 100 0 - 7.8-12.8 HE3 LYS 93 - QD1 LEU 39 far 0 60 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (2.73, 6.23, 129.00 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: HB2 PHE 38 + HZ PHE 38 OK 100 100 100 100 5.8-5.8 5.8=100 HB3 TYR 70 + HZ PHE 38 OK 75 100 80 94 2.3-9.5 9374/4740=45, 11541=36...(9) HB3 GLU 120 + HZ PHE 38 OK 58 100 75 77 2.7-11.8 ~4765=27, ~792=18...(9) HB3 CYS 121 - HZ PHE 38 poor 16 82 20 - 7.0-14.9 HB3 MET 46 - HZ PHE 38 poor 10 98 35 29 6.4-15.8 10497/9400=19...(5) HB2 ASN 96 - HZ PHE 38 far 0 98 0 - 8.5-22.0 HE2 LYS 114 - HZ PHE 38 far 0 59 0 - 8.8-19.4 HG3 MET 113 - HZ PHE 38 far 0 84 0 - 9.2-18.7 HB3 ASP 40 - HZ PHE 38 far 0 73 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 10761 from cnoeabs.peaks (0.28, 6.23, 129.00 ppm; 5.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 10763 from cnoeabs.peaks (0.65, 6.97, 131.22 ppm; 5.24 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + QD PHE 38 OK 93 93 100 100 1.7-3.6 8129/2.2=92, 2.1/8126=80...(30) QD2 LEU 66 + QD PHE 38 OK 91 92 100 99 3.1-6.7 8394=44, 10791/2.2=41...(24) HB3 LEU 116 + QD PHE 38 OK 39 73 65 84 5.0-10.9 ~10722=40, ~4766=29...(10) QD1 LEU 126 - QD PHE 38 far 0 84 0 - 6.9-11.7 QD2 LEU 64 - QD PHE 38 far 0 70 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (4.08, 2.01, 30.23 ppm; 3.76 A): 2 out of 10 assignments used, quality = 0.99: HA LYS 34 + HB2 GLU 37 OK 92 99 100 93 1.6-4.4 10918/3.0=51, 485=32...(17) HA LYS 34 + HB3 GLU 37 OK 85 98 95 91 2.7-5.7 10918/3.0=51, 485/1.8=29...(11) HD2 PRO 33 - HB2 GLU 37 far 0 60 0 - 5.3-10.2 HD3 PRO 33 - HB2 GLU 37 far 0 95 0 - 5.9-9.1 HD2 PRO 33 - HB3 GLU 37 far 0 59 0 - 6.3-11.8 HA LEU 26 - HB2 GLU 37 far 0 97 0 - 6.3-12.5 HD3 PRO 33 - HB3 GLU 37 far 0 94 0 - 7.0-10.5 HA LEU 26 - HB3 GLU 37 far 0 97 0 - 7.8-13.3 HA LYS 24 - HB2 GLU 37 far 0 81 0 - 8.1-16.4 HA LYS 24 - HB3 GLU 37 far 0 80 0 - 9.4-17.5 Violated in 3 structures by 0.03 A. Peak 10768 from cnoeabs.peaks (6.92, 2.23, 36.00 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.80: H LEU 29 + HG2 GLU 28 OK 74 76 100 97 4.1-5.8 3.6/326=69, 6115/4.9=56...(8) HE21 GLN 25 + HG2 GLU 28 OK 23 44 80 65 2.5-12.6 324/3.0=22, 10854/1.8=21...(7) HE21 GLN 22 - HG2 GLU 28 far 3 59 5 - 6.0-18.4 QD PHE 23 - HG2 GLU 28 lone 1 70 35 2 3.4-12.0 10854/1.8=1 HD2 HIS 14 - HG2 GLU 28 far 0 53 0 - 7.3-26.3 Violated in 4 structures by 0.05 A. Peak 10771 from cnoeabs.peaks (6.65, 4.03, 58.84 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.64: HD21 ASN 84 + HA GLU 81 OK 64 81 80 100 4.0-6.6 8842=95, 1.7/8844=92...(7) HE22 GLN 111 - HA GLN 25 far 0 83 0 - 9.4-19.1 Violated in 14 structures by 0.80 A. Peak 10777 from cnoeabs.peaks (6.70, 1.41, 25.32 ppm; 5.65 A): 1 out of 3 assignments used, quality = 0.98: * QE TYR 27 + HG2 LYS 36 OK 98 98 100 100 2.0-5.1 9779/1.8=99...(28) HZ PHE 43 - HG2 LYS 36 far 0 96 0 - 7.8-12.9 QE TYR 70 - HG2 LYS 36 far 0 100 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (6.76, 3.87, 59.28 ppm; 5.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 10781 from cnoeabs.peaks (8.90, 1.41, 25.32 ppm; 6.30 A): 1 out of 1 assignment used, quality = 0.56: H LYS 34 + HG2 LYS 36 OK 56 100 60 94 5.9-9.2 10775/4.6=77...(10) Violated in 18 structures by 1.20 A. Peak 10782 from cnoeabs.peaks (8.34, 1.73, 28.90 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.99: H GLY 78 + HB3 GLU 81 OK 91 94 100 96 2.5-5.8 8697/1.8=51...(7) H GLY 78 + HB2 GLU 81 OK 89 92 100 97 2.7-4.7 8697=49, 6834/8677=44...(7) Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (7.30, 3.87, 59.28 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.99: H ARG 35 + HA LYS 36 OK 99 99 100 100 5.3-5.8 11235=98, 6194/2.8=94...(19) H PHE 67 + HA LYS 36 OK 33 96 40 86 4.6-10.5 9867/11207=46...(16) H ASP 30 - HA LYS 36 far 5 100 5 - 5.7-12.5 QD TYR 115 - HA LYS 36 far 0 100 0 - 8.2-11.9 Violated in 18 structures by 0.35 A. Peak 10784 from cnoeabs.peaks (7.30, 2.09, 32.16 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.49: H ARG 35 + HB3 LYS 36 OK 49 99 50 99 4.7-7.1 6194/6204=89...(12) H ASP 30 - HB3 LYS 36 far 5 100 5 - 5.6-14.2 H PHE 67 - HB3 LYS 36 far 0 96 0 - 7.0-12.2 QD TYR 115 - HB3 LYS 36 far 0 100 0 - 7.8-13.8 Violated in 19 structures by 1.32 A. Peak 10789 from cnoeabs.peaks (4.04, 3.87, 59.28 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.70: HA GLU 37 + HA LYS 36 OK 70 71 100 98 4.7-4.9 4.9=73, ~6218=38...(14) HA LEU 26 - HA LYS 36 far 7 71 10 - 4.7-10.3 HA LYS 24 - HA LYS 36 far 5 93 5 - 3.5-14.0 HA LYS 34 - HA LYS 36 far 3 63 5 - 5.9-7.1 HA GLN 25 - HA LYS 36 far 0 100 0 - 7.6-12.0 HD2 PRO 33 - HA LYS 36 far 0 99 0 - 8.0-11.0 Violated in 20 structures by 0.31 A. Peak 10790 from cnoeabs.peaks (4.41, 1.87, 32.16 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.47: HA PRO 33 + HB2 LYS 36 OK 32 100 35 91 3.4-7.6 10787/6203=67...(6) HA ASP 40 + HB2 LYS 36 OK 22 95 35 66 5.4-8.7 10816/10813=20...(14) HA ASP 30 - HB2 LYS 36 far 0 76 0 - 7.5-15.7 HA ASP 30 - HB3 LYS 93 far 0 42 0 - 9.0-18.1 HA ASN 84 - HB3 LYS 76 far 0 47 0 - 9.3-13.7 HB THR 18 - HB2 LYS 36 far 0 63 0 - 9.6-31.7 Violated in 18 structures by 0.94 A. Peak 10791 from cnoeabs.peaks (4.41, 2.09, 32.16 ppm; 3.92 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 33 - HB3 LYS 36 poor 20 100 20 - 4.6-8.6 HA ASP 40 - HB3 LYS 36 far 15 97 15 - 4.5-9.4 HA ASP 30 - HB3 LYS 36 far 0 68 0 - 7.6-16.5 Violated in 20 structures by 1.54 A. Peak 10792 from cnoeabs.peaks (4.37, 1.73, 28.90 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.92: HA3 GLY 77 + HB3 GLU 81 OK 74 74 100 100 2.5-4.1 8768/3.0=60, 8773/3.0=59...(22) HA3 GLY 77 + HB2 GLU 81 OK 71 71 100 100 2.8-4.2 8768/3.0=60, 8773/3.0=59...(22) HA ASP 65 - HD2 LYS 36 far 0 83 0 - 8.5-14.3 HA ASP 30 - HD2 LYS 36 far 0 93 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 10799 from cnoeabs.peaks (4.62, 2.03, 31.79 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.76: HA ASP 32 + HB2 PRO 33 OK 76 76 100 100 4.8-5.5 424/3.0=66, 423/3.0=66...(17) HA ASP 32 - HB3 LYS 34 far 0 90 0 - 6.0-7.9 HA ARG 124 - HB3 LYS 34 far 0 99 0 - 6.1-22.5 Violated in 20 structures by 0.86 A. Peak 10800 from cnoeabs.peaks (7.08, 1.79, 28.37 ppm; 4.48 A): 4 out of 6 assignments used, quality = 0.93: QE PHE 67 + HD3 LYS 34 OK 56 78 85 85 2.6-13.0 9795/2.9=43, 9796/3.4=36...(13) QE PHE 67 + HD2 LYS 34 OK 53 78 80 84 2.2-13.1 9795/2.9=43, 9796/3.4=36...(14) H MET 68 + HD2 LYS 34 OK 46 98 70 67 3.8-13.4 9798/2.9=42...(9) H MET 68 + HD3 LYS 34 OK 40 98 60 68 3.0-13.6 9798/2.9=42...(9) QD TYR 70 - HD2 LYS 34 poor 12 100 40 29 4.0-15.4 6659/11234=7, 9798/2.9=7...(8) QD TYR 70 - HD3 LYS 34 poor 11 100 35 30 3.5-15.9 8523/9900=9, 9798/2.9=7...(8) Violated in 4 structures by 0.38 A. Peak 10801 from cnoeabs.peaks (7.22, 1.79, 28.37 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.54: H GLU 37 + HD2 LYS 34 OK 54 100 75 73 5.5-7.4 10889/4.7=35...(8) H GLU 37 - HD3 LYS 34 poor 20 100 20 - 5.1-7.7 QD TYR 27 - HD3 LYS 34 far 8 85 10 - 5.3-10.9 QD TYR 27 - HD2 LYS 34 lone 3 85 25 15 5.3-10.2 3.7/10807=5, 6192/6181=3...(5) QD PHE 45 - HD2 LYS 34 far 0 100 0 - 9.7-19.5 Violated in 20 structures by 1.19 A. Peak 10802 from cnoeabs.peaks (7.06, 1.50, 25.32 ppm; 5.45 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 67 + HG2 LYS 34 OK 93 100 95 98 2.9-13.3 10804/6166=82...(9) H MET 68 + HG2 LYS 34 OK 26 97 30 88 5.7-14.6 9798/1.8=71...(8) QD TYR 70 - HG2 LYS 34 poor 6 81 25 27 4.2-16.4 9796/2.9=7, 9798/1.8=5...(6) Violated in 5 structures by 0.48 A. Peak 10805 from cnoeabs.peaks (7.05, 1.96, 31.79 ppm; 5.16 A): 2 out of 8 assignments used, quality = 0.79: QE PHE 67 + HB2 LYS 34 OK 73 100 75 97 3.8-12.2 10804/6164=81...(10) H MET 68 + HB2 LYS 34 OK 24 89 35 79 4.1-13.2 9798/2.9=52...(8) QE PHE 67 - HB3 ARG 124 far 6 57 10 - 4.8-11.1 QD TYR 70 - HB2 LYS 34 lone 5 63 55 15 4.0-14.7 9795/2.9=4, 9800/3.4=3...(5) HD1 TRP 17 - HB3 MET 11 far 4 89 5 - 4.6-12.8 QD TYR 70 - HB3 ARG 124 lone 2 29 100 6 2.8-5.6 9933/9484=3, 4693/8735=2 HD1 TRP 17 - HB3 PRO 98 far 0 81 0 - 6.7-15.0 H MET 68 - HB3 ARG 124 far 0 45 0 - 8.4-12.2 Violated in 10 structures by 0.91 A. Peak 10807 from cnoeabs.peaks (2.41, 1.79, 28.37 ppm; 4.83 A): 1 out of 10 assignments used, quality = 0.21: HB3 PRO 33 + HD2 LYS 34 OK 21 83 25 100 2.9-7.6 6158/5.8=36, ~10995=25...(58) HG2 MET 68 - HD2 LYS 34 poor 18 90 20 - 5.4-15.7 HB3 PRO 33 - HD3 LYS 34 poor 17 83 20 - 2.8-7.9 HG2 GLN 25 - HD2 LYS 34 poor 16 65 25 - 5.0-15.0 HG3 GLN 25 - HD3 LYS 34 far 14 95 15 - 5.7-16.4 HG2 MET 68 - HD3 LYS 34 far 14 90 15 - 4.7-15.4 HG2 GLN 25 - HD3 LYS 34 far 7 65 10 - 5.6-15.6 HG3 GLN 25 - HD2 LYS 34 lone 3 95 30 9 5.0-15.8 227/549=6, 4.9/11369=2 QE MET 46 - HD2 LYS 34 far 0 100 0 - 8.2-16.7 QE MET 46 - HD3 LYS 34 far 0 100 0 - 9.1-17.8 Violated in 19 structures by 1.83 A. Peak 10808 from cnoeabs.peaks (2.21, 1.79, 28.37 ppm; 3.98 A): 0 out of 9 assignments used, quality = 0.00: HG2 GLU 37 - HD2 LYS 34 far 8 76 10 - 4.6-9.7 HG2 GLU 37 - HD3 LYS 34 far 0 76 0 - 5.8-9.7 HG2 GLU 28 - HD3 LYS 34 far 0 97 0 - 7.0-15.9 HB2 GLU 28 - HD2 LYS 34 far 0 99 0 - 7.5-15.8 HB2 GLU 28 - HD3 LYS 34 far 0 99 0 - 7.6-16.4 HG2 GLU 75 - HD2 LYS 34 far 0 93 0 - 7.9-22.6 HG2 GLU 28 - HD2 LYS 34 far 0 97 0 - 8.0-15.0 HG2 GLU 75 - HD3 LYS 34 far 0 93 0 - 8.3-22.6 HB3 PRO 12 - HD2 LYS 34 far 0 100 0 - 9.9-29.0 Violated in 20 structures by 2.36 A. Peak 10809 from cnoeabs.peaks (7.32, 2.10, 27.30 ppm; 5.61 A): 2 out of 6 assignments used, quality = 0.99: H ARG 35 + HG2 PRO 33 OK 95 100 100 96 4.0-5.9 6174/473=50, 8418/2.3=46...(13) H ARG 35 + HG3 PRO 33 OK 82 89 100 93 4.2-7.0 6174/6159=48...(14) H ASP 30 - HG2 PRO 33 far 10 99 10 - 5.0-11.3 H ASP 30 - HG3 PRO 33 far 9 87 10 - 4.4-11.4 H PHE 67 - HG2 PRO 33 far 7 73 10 - 5.6-14.3 H PHE 67 - HG3 PRO 33 far 3 60 5 - 6.9-15.1 Violated in 1 structures by 0.00 A. Peak 10810 from cnoeabs.peaks (4.63, 2.10, 27.30 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 32 + HG2 PRO 33 OK 99 99 100 100 4.2-4.8 423/2.3=74, 425/2.3=73...(19) HA ASP 32 + HG3 PRO 33 OK 87 87 100 100 4.3-5.0 423/2.3=74, 425/2.3=73...(18) HA ARG 124 - HG2 PRO 33 far 0 90 0 - 7.4-26.4 HA ARG 124 - HG3 PRO 33 far 0 76 0 - 8.7-27.4 Violated in 20 structures by 0.50 A. Peak 10813 from cnoeabs.peaks (7.32, 2.69, 42.22 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.97: H ARG 35 + HB2 ASP 32 OK 95 96 100 99 1.9-5.2 9771/1.8=70...(17) H ASP 30 + HB2 ASP 32 OK 37 92 60 68 4.0-7.8 8081/6153=58, 9771/1.8=21 Violated in 0 structures by 0.00 A. Peak 10819 from cnoeabs.peaks (8.88, 2.89, 42.22 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.84: H LYS 34 + HB3 ASP 32 OK 84 85 100 99 2.1-5.5 10798/3.0=64, 8093=47...(14) Violated in 1 structures by 0.03 A. Peak 10820 from cnoeabs.peaks (8.90, 2.69, 42.22 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: H LYS 34 + HB2 ASP 32 OK 100 100 100 100 2.2-5.8 10798/3.0=87...(15) Violated in 2 structures by 0.03 A. Peak 10829 from cnoeabs.peaks (9.67, 0.96, 25.10 ppm; 5.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 10830 from cnoeabs.peaks (9.19, 1.49, 42.06 ppm; 5.84 A): 1 out of 1 assignment used, quality = 0.84: H ASP 65 + HB3 LEU 29 OK 84 99 85 100 3.4-8.2 8072/3.1=93...(9) Violated in 13 structures by 0.72 A. Peak 10831 from cnoeabs.peaks (9.66, 1.49, 42.06 ppm; 6.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 10832 from cnoeabs.peaks (7.31, 2.16, 26.52 ppm; 5.17 A): 2 out of 5 assignments used, quality = 1.00: H ASP 30 + HG LEU 29 OK 100 100 100 100 1.4-4.9 6134/2.1=96, 6131/3.0=90...(13) H PHE 67 + HG LEU 29 OK 36 89 50 82 2.6-9.9 11232/2.1=46, 386/2.1=33...(9) H ARG 35 - HG LEU 29 poor 20 100 20 - 5.5-11.4 HZ2 TRP 17 - HG LEU 29 far 4 76 5 - 6.5-23.4 QD TYR 115 - HG LEU 29 far 0 100 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (7.69, 2.16, 26.52 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H GLU 28 + HG LEU 29 OK 100 100 100 100 2.9-6.0 10834/2.1=88...(22) Violated in 6 structures by 0.13 A. Peak 10834 from cnoeabs.peaks (7.69, 0.91, 23.00 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: H GLU 28 + QD2 LEU 29 OK 98 98 100 100 1.5-5.7 6115/6125=75...(27) Violated in 4 structures by 0.10 A. Peak 10835 from cnoeabs.peaks (7.84, 0.96, 25.10 ppm; 5.38 A): 2 out of 4 assignments used, quality = 0.99: H LEU 26 + QD1 LEU 29 OK 96 96 100 100 1.8-6.0 4.8/8075=77, 2.9/8060=55...(33) H TYR 27 + QD1 LEU 29 OK 85 85 100 100 3.1-6.1 ~10834=56, 3.6/8060=52...(27) H GLY 94 - QD1 LEU 29 lone 2 65 35 9 4.7-9.0 4.7/9057=2, 7105/10843=2...(4) H TRP 17 - QD1 LEU 29 far 0 100 0 - 7.8-18.3 Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (5.98, 0.96, 25.10 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 10837 from cnoeabs.peaks (7.06, 0.96, 25.10 ppm; 5.81 A): 3 out of 4 assignments used, quality = 1.00: QE PHE 67 + QD1 LEU 29 OK 96 100 100 96 2.4-5.8 10550/8075=46...(19) H MET 68 + QD1 LEU 29 OK 93 93 100 100 1.2-5.3 2.9/8061=59, 8442=54...(25) QD TYR 70 + QD1 LEU 29 OK 32 71 60 76 4.2-10.4 10556/616=30...(15) HD1 TRP 17 - QD1 LEU 29 far 0 100 0 - 7.9-18.3 Violated in 0 structures by 0.00 A. Peak 10838 from cnoeabs.peaks (7.70, 3.94, 58.31 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: H GLU 28 + HA LEU 29 OK 99 99 100 100 3.9-5.3 6115/3.0=86...(12) H GLN 62 - HA LEU 29 far 0 68 0 - 7.7-14.2 Violated in 5 structures by 0.05 A. Peak 10840 from cnoeabs.peaks (8.54, 0.91, 23.00 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: H LEU 108 - QD2 LEU 29 far 0 73 0 - 9.4-15.1 Violated in 20 structures by 7.19 A. Peak 10841 from cnoeabs.peaks (1.29, 0.91, 23.00 ppm; 3.84 A): 0 out of 5 assignments used, quality = 0.00: HG3 LYS 24 - QD2 LEU 29 poor 19 97 20 - 1.6-8.4 QB ALA 104 - QD2 LEU 29 far 0 96 0 - 7.9-13.7 HG13 ILE 58 - QD2 LEU 29 far 0 100 0 - 9.6-14.3 HG12 ILE 58 - QD2 LEU 29 far 0 99 0 - 9.7-14.2 HG2 LYS 61 - QD2 LEU 29 far 0 63 0 - 9.8-16.4 Violated in 17 structures by 2.27 A. Peak 10842 from cnoeabs.peaks (1.66, 0.91, 23.00 ppm; 3.74 A): 2 out of 11 assignments used, quality = 0.83: HB2 MET 68 + QD2 LEU 29 OK 63 100 70 90 1.7-8.1 11529/8066=26...(19) HB3 LEU 26 + QD2 LEU 29 OK 55 78 70 100 2.5-6.7 3.2/8074=62...(32) HD2 LYS 24 - QD2 LEU 29 poor 15 60 25 - 3.9-9.7 HG3 LYS 34 - QD2 LEU 29 poor 12 60 20 - 3.7-11.2 HB2 LEU 95 - QD2 LEU 29 lone 6 99 35 19 2.4-11.5 1977/8066=7, 10843/2.1=3...(6) HD3 LYS 93 - QD2 LEU 29 far 5 99 5 - 4.7-12.6 HB VAL 71 - QD2 LEU 29 far 5 99 5 - 4.4-9.5 HD2 LYS 93 - QD2 LEU 29 far 0 83 0 - 5.8-12.9 HG LEU 97 - QD2 LEU 29 far 0 68 0 - 7.1-14.6 HB2 PRO 57 - QD2 LEU 29 far 0 99 0 - 8.0-13.2 HG2 ARG 124 - QD2 LEU 29 far 0 100 0 - 9.3-14.6 Violated in 3 structures by 0.05 A. Peak 10843 from cnoeabs.peaks (1.65, 0.96, 25.10 ppm; 3.99 A): 3 out of 10 assignments used, quality = 0.98: HB3 LEU 26 + QD1 LEU 29 OK 82 87 95 100 1.8-6.1 3.2/8075=71, 3.0/8060=39...(37) HB2 MET 68 + QD1 LEU 29 OK 81 99 85 97 1.5-6.3 10842/2.1=39...(21) HB VAL 71 + QD1 LEU 29 OK 33 96 45 76 4.2-7.7 2091/8071=37...(10) HG3 LYS 34 - QD1 LEU 29 poor 19 71 55 49 3.7-10.2 270/8075=12, 2.9/9779=9...(11) HB2 LEU 95 - QD1 LEU 29 poor 13 96 45 30 1.8-9.2 1977/9915=6...(11) HD2 LYS 24 - QD1 LEU 29 poor 8 71 50 22 2.7-10.9 3.7/9779=12...(3) HD3 LYS 93 - QD1 LEU 29 far 0 100 0 - 5.8-10.8 HD2 LYS 93 - QD1 LEU 29 far 0 73 0 - 6.1-11.8 HG2 ARG 124 - QD1 LEU 29 far 0 98 0 - 7.9-13.2 HB2 PRO 57 - QD1 LEU 29 far 0 100 0 - 8.0-13.2 Violated in 1 structures by 0.03 A. Peak 10844 from cnoeabs.peaks (2.38, 0.96, 25.10 ppm; 4.59 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 25 + QD1 LEU 29 OK 100 100 100 100 3.8-5.9 10532/2.1=58, ~8073=41...(37) HG3 GLN 25 + QD1 LEU 29 OK 77 90 85 100 3.4-7.2 ~10532=44, ~8073=41...(38) HB ILE 91 - QD1 LEU 29 far 10 100 10 - 5.9-11.9 HG2 MET 59 - QD1 LEU 29 far 0 100 0 - 6.9-13.6 HG3 GLU 37 - QD1 LEU 29 far 0 100 0 - 7.2-12.9 HG3 MET 59 - QD1 LEU 29 far 0 100 0 - 7.4-14.5 Violated in 5 structures by 0.12 A. Peak 10847 from cnoeabs.peaks (2.43, 3.94, 58.31 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.56: HG2 MET 68 + HA LEU 29 OK 44 100 60 73 3.5-7.9 8066/372=27, 9915/4.0=26...(8) HG3 GLU 28 + HA LEU 29 OK 23 81 35 81 4.8-6.9 4.9/10838=42, ~10768=33...(6) HG2 MET 11 - HA LEU 29 far 0 99 0 - 8.5-24.8 HB3 PRO 33 - HA LEU 29 far 0 100 0 - 9.9-15.5 Violated in 12 structures by 0.62 A. Peak 10848 from cnoeabs.peaks (3.01, 3.94, 58.31 ppm; 6.45 A): 2 out of 3 assignments used, quality = 0.56: HB2 ASP 30 + HA LEU 29 OK 44 63 100 71 4.6-6.4 1.8/2748=18...(10) HD3 ARG 35 + HA LEU 29 OK 20 99 40 51 5.4-11.1 8057/3.0=24, ~6126=17...(5) HB3 HIS 14 - HA LEU 29 far 0 90 0 - 8.3-22.1 Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (4.06, 0.91, 23.00 ppm; 3.34 A): 3 out of 6 assignments used, quality = 0.98: HA LEU 26 + QD2 LEU 29 OK 95 97 100 98 1.4-4.6 9769/2.1=39, 4.0/8074=39...(32) HA GLN 25 + QD2 LEU 29 OK 36 87 45 92 1.9-6.5 3.9/10532=24...(25) HA LYS 24 + QD2 LEU 29 OK 23 100 40 57 2.0-8.4 11316/2.1=26...(12) HD2 PRO 33 - QD2 LEU 29 far 5 98 5 - 3.2-11.4 HA LYS 34 - QD2 LEU 29 far 0 95 0 - 6.0-12.6 HA GLU 90 - QD2 LEU 29 far 0 90 0 - 7.8-15.1 Violated in 4 structures by 0.07 A. Peak 10852 from cnoeabs.peaks (6.91, 2.22, 29.57 ppm; 5.86 A): 2 out of 5 assignments used, quality = 1.00: H LEU 29 + HB2 GLU 28 OK 100 100 100 100 2.4-4.7 4.3=100 HE21 GLN 25 + HB2 GLU 28 OK 72 93 85 90 2.2-10.7 5.5/8052=39, 324/1.8=36...(10) HZ PHE 23 - HB2 GLU 28 poor 13 65 20 - 5.0-15.6 HE21 GLN 22 - HB2 GLU 28 far 10 99 10 - 6.0-16.7 HD2 HIS 14 - HB2 GLU 28 far 5 97 5 - 6.6-24.6 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (6.91, 2.45, 36.00 ppm; 5.81 A): 2 out of 5 assignments used, quality = 1.00: H LEU 29 + HG3 GLU 28 OK 100 100 100 100 3.4-5.5 3.6/309=96, 6115/332=93...(14) HE21 GLN 25 + HG3 GLU 28 OK 67 85 90 88 2.5-11.7 324/3.0=32, 5.5/8053=32...(11) HE21 GLN 22 - HG3 GLU 28 poor 19 96 20 - 4.2-18.7 HD2 HIS 14 - HG3 GLU 28 far 9 92 10 - 5.9-25.5 QD PHE 23 - HG3 GLU 28 lone 4 68 45 12 3.8-11.6 8047/10855=3...(4) Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (7.81, 2.45, 36.00 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.97: H TYR 27 + HG3 GLU 28 OK 94 99 95 100 2.9-6.7 3.1/332=86, 3.9/8049=66...(17) H LEU 26 + HG3 GLU 28 OK 50 93 60 88 3.6-8.2 3.6/8053=36, 6102/332=35...(14) H TRP 17 - HG3 GLU 28 far 7 71 10 - 4.9-18.3 H GLY 94 - HG3 GLU 28 far 0 100 0 - 8.4-16.0 H ARG 55 - HG3 GLU 28 far 0 65 0 - 9.4-18.3 Violated in 9 structures by 0.23 A. Peak 10860 from cnoeabs.peaks (4.03, 1.86, 29.57 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.46: HA GLN 25 + HB3 GLU 28 OK 46 99 55 84 2.6-8.4 11460/6110=49...(6) HA LYS 24 - HB3 GLU 28 poor 14 71 35 58 1.1-10.7 8052/1.8=32, 8053/3.0=26...(5) HA VAL 63 - HB3 GLU 28 far 5 98 5 - 5.1-13.9 HA GLU 37 - HB3 GLU 28 far 0 93 0 - 6.7-16.0 HD2 PRO 33 - HB3 GLU 28 far 0 89 0 - 8.4-14.5 Violated in 19 structures by 1.48 A. Peak 10861 from cnoeabs.peaks (3.06, 2.45, 36.00 ppm; 5.78 A): 2 out of 7 assignments used, quality = 1.00: HB2 TYR 27 + HG3 GLU 28 OK 100 100 100 100 2.5-6.4 1.8/8049=100, 4.7/332=79...(10) HB3 ASP 65 + HG3 GLU 28 OK 26 89 35 83 4.3-10.6 10901/8054=52...(13) HB2 PHE 67 - HG3 GLU 28 poor 18 89 20 - 5.9-13.5 HB3 ASP 30 - HG3 GLU 28 far 5 98 5 - 6.3-10.9 HE2 LYS 34 - HG3 GLU 28 far 0 100 0 - 7.9-15.0 HE3 LYS 34 - HG3 GLU 28 far 0 100 0 - 8.1-15.2 HB2 HIS 10 - HG3 GLU 28 far 0 99 0 - 9.2-32.4 Violated in 1 structures by 0.02 A. Peak 10862 from cnoeabs.peaks (1.30, 2.45, 36.00 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.35: HG3 LYS 24 + HG3 GLU 28 OK 35 100 35 99 3.9-13.0 1.8/8054=86, ~10902=64...(7) HG13 ILE 58 - HG3 GLU 28 far 0 96 0 - 7.1-16.5 HG12 ILE 58 - HG3 GLU 28 far 0 89 0 - 7.9-16.8 QB ALA 104 - HG3 GLU 28 far 0 81 0 - 9.6-16.5 Violated in 18 structures by 3.80 A. Peak 10863 from cnoeabs.peaks (1.63, 2.45, 36.00 ppm; 5.23 A): 1 out of 6 assignments used, quality = 0.30: HD2 LYS 24 + HG3 GLU 28 OK 30 100 30 99 1.9-13.0 11364/8054=82...(7) HB3 LEU 26 - HG3 GLU 28 poor 18 100 30 61 5.4-9.4 4.6/10855=36...(5) HD3 LYS 93 - HG3 GLU 28 far 4 85 5 - 6.5-18.4 HB2 LEU 97 - HG3 GLU 28 far 0 68 0 - 7.0-17.8 HB3 LEU 64 - HG3 GLU 28 far 0 92 0 - 7.6-14.3 HG3 LYS 34 - HG3 GLU 28 far 0 100 0 - 9.5-16.0 Violated in 18 structures by 3.57 A. Peak 10864 from cnoeabs.peaks (0.94, 4.07, 57.28 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.97: QD1 LEU 29 + HA LEU 26 OK 89 90 100 99 1.4-4.2 8060=49, 2.1/9769=48...(30) HG3 ARG 35 + HA LEU 26 OK 77 92 90 93 1.8-11.8 1.8/241=28, 624/3.8=13...(35) HG3 ARG 35 - HA LYS 34 far 13 90 15 - 4.4-7.6 QG2 VAL 63 - HA LEU 26 far 8 85 10 - 3.5-7.8 QD1 LEU 29 - HA LYS 34 far 0 88 0 - 6.0-11.3 HB2 LEU 64 - HA LEU 26 far 0 65 0 - 7.1-12.7 QG2 ILE 91 - HA LEU 26 far 0 85 0 - 7.4-10.7 QG2 THR 51 - HA LEU 132 far 0 67 0 - 8.4-10.6 QG2 VAL 63 - HA LYS 34 far 0 83 0 - 9.4-14.2 HB2 LEU 108 - HA LEU 26 far 0 89 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (0.90, 4.07, 57.28 ppm; 3.89 A): 2 out of 12 assignments used, quality = 0.98: QD2 LEU 29 + HA LEU 26 OK 93 93 100 100 1.4-4.6 2.1/9769=56, 10851=53...(32) QG2 VAL 80 + HA LEU 132 OK 75 75 100 100 1.6-1.9 8748=98, 8755/4511=74...(28) QG1 VAL 63 - HA LEU 26 far 15 99 15 - 4.3-8.0 QG2 VAL 63 - HA LEU 26 poor 14 68 20 - 3.5-7.8 QG2 ILE 136 - HA LEU 132 far 0 61 0 - 6.0-7.0 QD2 LEU 29 - HA LYS 34 far 0 91 0 - 6.0-12.6 QD1 LEU 97 - HA LEU 26 far 0 83 0 - 6.8-12.5 HB2 LEU 64 - HA LEU 26 far 0 87 0 - 7.1-12.7 QG2 ILE 91 - HA LEU 26 far 0 68 0 - 7.4-10.7 QG1 VAL 63 - HA LYS 34 far 0 98 0 - 9.0-15.6 QG2 VAL 63 - HA LYS 34 far 0 66 0 - 9.4-14.2 HB2 LEU 108 - HA LEU 26 far 0 63 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 10870 from cnoeabs.peaks (0.69, 4.07, 57.28 ppm; 5.02 A): 3 out of 10 assignments used, quality = 0.87: QD2 LEU 39 + HA LEU 26 OK 60 68 90 97 3.6-7.2 ~10905=46, ~10874=32...(20) QD1 ILE 83 + HA LEU 132 OK 59 59 100 100 4.0-5.3 10317/4586=88...(11) QD2 LEU 39 + HA LYS 34 OK 23 66 60 59 4.3-7.2 2.1/10872=24...(14) QD2 LEU 66 - HA LEU 26 poor 14 71 30 67 4.0-9.2 10576/4.0=31...(8) QD2 LEU 66 - HA LYS 34 far 0 69 0 - 6.8-11.3 QD2 LEU 87 - HA LEU 132 far 0 63 0 - 9.1-12.8 QD1 LEU 87 - HA LEU 132 far 0 64 0 - 9.2-11.5 HB3 LEU 116 - HA LEU 132 far 0 66 0 - 9.3-12.5 HB3 LEU 116 - HA LYS 34 far 0 90 0 - 9.3-18.6 HB3 LEU 116 - HA LEU 26 far 0 92 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 10871 from cnoeabs.peaks (0.59, 4.07, 57.28 ppm; 4.36 A): 3 out of 9 assignments used, quality = 0.94: QD1 LEU 132 + HA LEU 132 OK 76 76 100 100 1.7-2.8 4.0=100 QD1 ILE 56 + HA LEU 26 OK 57 100 60 96 3.3-7.2 10595/3.8=61...(16) QD2 LEU 79 + HA LEU 132 OK 40 46 100 87 3.7-5.5 8738/3.8=38...(15) QD1 LEU 66 - HA LEU 26 poor 16 89 25 73 4.6-8.6 10911/3.8=34...(8) QG1 VAL 71 - HA LEU 26 far 0 97 0 - 6.5-10.1 QG1 VAL 71 - HA LYS 34 far 0 95 0 - 6.7-14.7 QD1 ILE 56 - HA LYS 34 far 0 99 0 - 7.6-12.4 QD1 LEU 66 - HA LYS 34 far 0 87 0 - 8.0-12.2 QG2 ILE 58 - HA LEU 26 far 0 92 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 10872 from cnoeabs.peaks (0.02, 4.07, 57.28 ppm; 6.29 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HA LEU 26 OK 100 100 100 100 2.9-6.2 10905/3.0=90...(33) QD1 LEU 39 + HA LYS 34 OK 96 99 100 97 5.9-7.7 8126/8097=47...(19) Violated in 0 structures by 0.00 A. Peak 10873 from cnoeabs.peaks (0.92, 2.07, 41.95 ppm; 5.89 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 29 + HB2 LEU 26 OK 99 99 100 100 2.2-6.1 8074/3.2=97, ~8075=80...(41) QG2 VAL 63 + HB2 LEU 26 OK 80 100 80 100 1.8-7.7 8352/3.0=99, ~11455=77...(18) QG1 VAL 63 + HB2 LEU 26 OK 59 90 65 100 3.4-8.4 11455/3.0=84, ~8352=79...(19) HB2 LEU 64 - HB2 LEU 26 far 15 100 15 - 6.0-11.7 QG2 ILE 91 - HB2 LEU 26 far 10 100 10 - 5.6-11.4 QG1 VAL 53 - HB2 LEU 26 far 0 89 0 - 8.3-12.5 HB2 LEU 108 - HB2 LEU 26 far 0 99 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (0.03, 2.07, 41.95 ppm; 6.70 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + HB2 LEU 26 OK 96 96 100 100 1.5-5.5 10905/1.8=98...(39) Violated in 0 structures by 0.00 A. Peak 10875 from cnoeabs.peaks (7.65, 1.18, 24.43 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.96: H LEU 66 + QD1 LEU 26 OK 96 97 100 99 1.3-3.6 11443/2.1=58...(22) H VAL 82 - HG2 LYS 76 poor 15 44 35 - 4.6-6.6 H LEU 97 - QD1 LEU 26 far 0 100 0 - 6.9-12.2 H LYS 93 - HG2 LYS 76 far 0 29 0 - 7.8-11.0 H LYS 93 - QD1 LEU 26 far 0 63 0 - 9.0-13.1 H GLU 122 - QD1 LEU 26 far 0 95 0 - 9.6-14.7 Violated in 2 structures by 0.01 A. Peak 10876 from cnoeabs.peaks (7.30, 1.18, 24.43 ppm; 4.12 A): 2 out of 6 assignments used, quality = 0.98: H PHE 67 + QD1 LEU 26 OK 96 96 100 100 1.4-3.9 8408=87, 11233/2.1=67...(31) H ARG 35 + QD1 LEU 26 OK 62 99 65 97 1.3-9.3 2.8/269=24, 6179/3.2=23...(30) QD TYR 115 - QD1 LEU 26 poor 14 100 30 48 4.8-7.9 1913/10577=12...(9) H ASP 30 - QD1 LEU 26 far 5 100 5 - 5.6-7.5 H GLU 81 - HG2 LYS 76 far 0 31 0 - 6.2-8.4 HZ2 TRP 17 - QD1 LEU 26 far 0 87 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 10877 from cnoeabs.peaks (6.79, 1.18, 24.43 ppm; 4.59 A): 1 out of 7 assignments used, quality = 0.57: H LYS 76 + HG2 LYS 76 OK 57 57 100 100 1.6-3.0 2284/1.8=93, 6814=87...(37) HD21 ASN 96 - QD1 LEU 26 far 9 89 10 - 4.2-15.1 QE TYR 112 - QD1 LEU 26 far 5 100 5 - 5.5-10.2 QE TYR 112 - HG2 LYS 76 far 0 57 0 - 6.1-9.3 HD21 ASN 96 - HG2 LYS 76 far 0 45 0 - 9.7-19.5 HZ3 TRP 17 - QD1 LEU 26 far 0 93 0 - 9.8-20.3 H LYS 76 - QD1 LEU 26 far 0 100 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 10878 from cnoeabs.peaks (7.66, 1.08, 26.57 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.92: H LEU 66 + QD2 LEU 26 OK 92 92 100 100 1.4-4.3 11443=87, 10875/2.1=83...(21) H LEU 66 - HG2 ARG 35 far 13 89 15 - 3.9-10.5 H LEU 97 - QD2 LEU 26 far 10 100 10 - 5.4-10.9 H GLU 122 - HG2 ARG 35 far 0 86 0 - 9.5-20.0 H LEU 97 - HG2 ARG 35 far 0 99 0 - 9.6-17.6 Violated in 1 structures by 0.01 A. Peak 10880 from cnoeabs.peaks (7.21, 1.08, 26.57 ppm; 5.10 A): 6 out of 10 assignments used, quality = 1.00: QD TYR 27 + QD2 LEU 26 OK 86 100 100 86 3.1-6.5 8127/10574=21...(22) H LYS 36 + HG2 ARG 35 OK 84 84 100 100 1.4-4.9 6195/3.9=64, 6194/4.5=60...(27) H GLU 37 + HG2 ARG 35 OK 79 96 85 97 3.2-6.8 6215/3.9=72, 6214/4.5=48...(11) QD TYR 27 + HG2 ARG 35 OK 78 98 90 88 1.8-9.8 3.7/8044=39, ~4791=19...(18) H LYS 36 + QD2 LEU 26 OK 48 87 60 92 4.9-9.8 11242/10574=42, 6198=28...(16) H GLU 37 + QD2 LEU 26 OK 23 98 30 78 6.0-10.2 8127/10574=24...(10) HE3 TRP 88 - QD2 LEU 26 far 5 99 5 - 6.6-12.4 HE3 TRP 17 - QD2 LEU 26 far 5 97 5 - 6.5-17.4 QD PHE 45 - QD2 LEU 26 far 0 92 0 - 9.3-13.2 HE3 TRP 17 - HG2 ARG 35 far 0 94 0 - 9.4-25.5 Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (6.98, 1.08, 26.57 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.79: QE PHE 43 + QD2 LEU 26 OK 60 96 65 96 2.8-8.6 2.2/10883=74, 11219=27...(19) QD PHE 38 + QD2 LEU 26 OK 48 81 70 84 3.2-9.6 8261/10595=25...(22) QD PHE 38 - HG2 ARG 35 far 12 78 15 - 4.2-8.6 HZ PHE 67 - QD2 LEU 26 far 5 93 5 - 4.9-11.7 HZ PHE 67 - HG2 ARG 35 far 5 91 5 - 4.2-12.1 QE PHE 43 - HG2 ARG 35 far 0 93 0 - 6.2-12.0 HH2 TRP 17 - QD2 LEU 26 far 0 96 0 - 8.7-18.0 HD2 HIS 10 - QD2 LEU 26 far 0 99 0 - 9.5-21.6 HH2 TRP 17 - HG2 ARG 35 far 0 93 0 - 9.9-26.1 Violated in 10 structures by 0.46 A. Peak 10882 from cnoeabs.peaks (6.92, 1.08, 26.57 ppm; 4.45 A): 3 out of 11 assignments used, quality = 0.83: H LEU 29 + QD2 LEU 26 OK 64 99 85 76 4.2-6.6 6125/10569=32...(13) HE21 GLN 25 + QD2 LEU 26 OK 34 73 60 77 3.0-8.6 11199/10595=21...(19) H LEU 29 + HG2 ARG 35 OK 30 97 55 56 3.6-8.4 6126/1.8=20, 8057/3.0=15...(10) HE21 GLN 25 - HG2 ARG 35 poor 18 70 25 - 4.1-14.5 QD PHE 23 - HG2 ARG 35 poor 16 78 20 - 5.2-11.9 QD PHE 23 - QD2 LEU 26 poor 14 81 40 45 4.3-9.6 4796/10595=21...(8) HE21 GLN 22 - QD2 LEU 26 far 4 89 5 - 5.5-14.3 HD2 HIS 14 - QD2 LEU 26 far 4 83 5 - 5.9-17.3 QD TYR 112 - QD2 LEU 26 far 0 96 0 - 6.0-9.6 HE21 GLN 22 - HG2 ARG 35 far 0 86 0 - 8.8-20.5 QD TYR 112 - HG2 ARG 35 far 0 93 0 - 9.3-15.9 Violated in 6 structures by 0.15 A. Peak 10883 from cnoeabs.peaks (6.73, 1.08, 26.57 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.39: HZ PHE 43 + QD2 LEU 26 OK 39 92 50 86 2.5-9.1 8260/10595=41...(11) QE TYR 70 - QD2 LEU 26 far 11 73 15 - 4.6-11.0 QE TYR 70 - HG2 ARG 35 far 4 70 5 - 2.1-16.2 HZ PHE 43 - HG2 ARG 35 far 0 89 0 - 7.2-14.0 Violated in 16 structures by 1.62 A. Peak 10889 from cnoeabs.peaks (7.21, 4.07, 57.28 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.95: H GLU 37 + HA LYS 34 OK 90 97 100 93 3.1-4.0 6229/10918=43...(13) H LYS 36 + HA LYS 34 OK 48 85 65 87 3.4-5.7 6194/3.6=45...(13) QD TYR 27 - HA LEU 26 poor 20 100 20 - 4.2-6.7 QD TYR 27 - HA LYS 34 far 5 99 5 - 5.0-9.4 H LYS 36 - HA LEU 26 far 4 87 5 - 4.3-9.4 H GLU 37 - HA LEU 26 far 0 98 0 - 5.7-10.6 HE3 TRP 17 - HA LEU 26 far 0 97 0 - 6.5-23.9 Violated in 3 structures by 0.01 A. Peak 10890 from cnoeabs.peaks (6.94, 4.07, 57.28 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.84: QD PHE 38 + HA LYS 34 OK 64 71 95 95 3.5-9.0 8098/3.0=58, 9797/4.0=43...(14) H LEU 29 + HA LEU 26 OK 57 60 100 95 2.7-5.8 5.2/9769=36, 4.6/8060=33...(17) QD PHE 38 - HA LEU 26 far 11 73 15 - 4.9-10.5 QD PHE 23 - HA LEU 26 far 0 100 0 - 6.5-9.3 QD TYR 112 - HA LEU 132 far 0 72 0 - 7.3-9.6 HD21 ASN 139 - HA LEU 132 far 0 73 0 - 7.5-9.6 QD PHE 23 - HA LYS 34 far 0 99 0 - 8.5-17.3 QD TYR 112 - HA LEU 26 far 0 97 0 - 8.7-12.1 H LEU 29 - HA LYS 34 far 0 58 0 - 8.8-12.9 Violated in 1 structures by 0.02 A. Peak 10897 from cnoeabs.peaks (8.28, 1.08, 26.57 ppm; 5.64 A): 7 out of 13 assignments used, quality = 1.00: H GLN 25 + QD2 LEU 26 OK 87 98 90 98 3.1-7.6 10895/5.0=56, 2.9/276=41...(21) H LEU 39 + QD2 LEU 26 OK 86 96 90 100 4.3-8.8 4.3/10574=81...(20) H LEU 64 + QD2 LEU 26 OK 81 99 95 86 4.6-7.2 4.4/10919=42...(9) H LEU 39 + HG2 ARG 35 OK 64 93 70 99 4.2-8.4 6252/3.9=46...(26) H ASP 32 + HG2 ARG 35 OK 56 75 100 74 2.2-7.0 11626/4.5=36...(13) H VAL 71 + QD2 LEU 26 OK 46 93 60 81 4.7-10.5 5.0/10556=70...(4) H ASP 32 + QD2 LEU 26 OK 21 78 55 50 5.4-10.7 11626/6187=13...(10) H GLN 25 - HG2 ARG 35 poor 12 96 40 32 4.5-12.7 4.7/6085=12, 11709/257=7...(6) H VAL 71 - HG2 ARG 35 far 5 91 5 - 5.0-14.0 H THR 18 - QD2 LEU 26 far 0 85 0 - 7.3-16.1 H LEU 64 - HG2 ARG 35 far 0 97 0 - 8.5-16.4 H THR 18 - HG2 ARG 35 far 0 82 0 - 9.5-24.5 H ALA 105 - QD2 LEU 26 far 0 63 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 10898 from cnoeabs.peaks (6.65, 1.08, 26.57 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QD2 LEU 26 far 5 100 5 - 5.9-13.1 Violated in 20 structures by 5.86 A. Peak 10899 from cnoeabs.peaks (3.82, 1.08, 26.57 ppm; 5.67 A): 4 out of 7 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 2.6-5.9 2.8/11443=97...(24) HA TYR 27 + QD2 LEU 26 OK 57 57 100 100 2.4-5.9 8116/10574=61, ~6092=38...(37) HA MET 68 + QD2 LEU 26 OK 52 76 75 92 3.5-9.8 ~8441=44, 4.9/10900=27...(19) HA TYR 27 + HG2 ARG 35 OK 49 55 95 94 1.4-9.4 8116/8111=36, 4.9/241=33...(19) HA MET 68 - HG2 ARG 35 far 7 73 10 - 6.1-12.4 HA LEU 66 - HG2 ARG 35 far 5 98 5 - 5.5-12.6 HA ALA 104 - QD2 LEU 26 far 0 81 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 10900 from cnoeabs.peaks (4.17, 1.08, 26.57 ppm; 5.22 A): 2 out of 13 assignments used, quality = 0.85: HA LEU 64 + QD2 LEU 26 OK 64 100 95 67 3.1-6.8 1813/10595=30...(9) HA PHE 67 + QD2 LEU 26 OK 58 68 85 99 3.1-7.5 ~8408=66, 2.8/11233=63...(20) HA PHE 67 - HG2 ARG 35 poor 20 65 30 - 4.4-10.6 HA PHE 38 - QD2 LEU 26 far 15 100 15 - 6.2-11.6 HG1 THR 74 - HG2 ARG 35 far 5 99 5 - 6.7-18.1 HA GLU 120 - HG2 ARG 35 far 5 98 5 - 5.9-17.2 HA PHE 38 - HG2 ARG 35 far 0 99 0 - 7.3-10.3 HA GLU 120 - QD2 LEU 26 far 0 100 0 - 7.8-13.9 HG1 THR 74 - QD2 LEU 26 far 0 100 0 - 8.2-14.3 HA TRP 88 - QD2 LEU 26 far 0 100 0 - 8.2-14.0 HA LEU 64 - HG2 ARG 35 far 0 99 0 - 9.0-15.1 HB2 SER 44 - QD2 LEU 26 far 0 99 0 - 9.9-15.0 HA3 GLY 125 - HG2 ARG 35 far 0 91 0 - 9.9-21.6 Violated in 4 structures by 0.08 A. Peak 10901 from cnoeabs.peaks (4.35, 1.08, 26.57 ppm; 3.93 A): 1 out of 10 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 1.4-4.2 10818=82, 10902/2.1=82...(27) HA ASP 65 - HG2 ARG 35 far 5 99 5 - 5.4-11.6 HA ASN 96 - QD2 LEU 26 far 4 78 5 - 4.9-12.0 HB THR 18 - QD2 LEU 26 far 0 60 0 - 6.2-19.0 HA TYR 70 - QD2 LEU 26 far 0 60 0 - 6.4-11.2 HA ASN 96 - HG2 ARG 35 far 0 75 0 - 6.7-18.5 HA PRO 12 - HG2 ARG 35 far 0 57 0 - 7.0-27.1 HA TYR 70 - HG2 ARG 35 far 0 57 0 - 7.3-16.0 HB THR 18 - HG2 ARG 35 far 0 57 0 - 7.4-27.7 HA PRO 12 - QD2 LEU 26 far 0 60 0 - 8.1-18.3 Violated in 2 structures by 0.01 A. Peak 10902 from cnoeabs.peaks (4.35, 1.18, 24.43 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.83: HA ASP 65 + QD1 LEU 26 OK 83 100 85 98 1.7-5.4 10901/2.1=53...(22) HA3 GLY 77 - HG2 LYS 76 poor 11 57 20 - 4.7-6.4 HA TYR 70 - QD1 LEU 26 far 0 71 0 - 5.2-9.6 HA ASN 96 - QD1 LEU 26 far 0 68 0 - 5.4-13.1 HA TYR 70 - HG2 LYS 76 far 0 34 0 - 7.0-9.3 HA PRO 12 - QD1 LEU 26 far 0 71 0 - 9.7-18.0 Violated in 13 structures by 0.67 A. Peak 10903 from cnoeabs.peaks (3.03, 1.08, 26.57 ppm; 5.59 A): 10 out of 14 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 26 OK 96 96 100 100 1.5-6.4 3.0/10901=94...(29) HB2 PHE 67 + QD2 LEU 26 OK 94 96 100 98 3.1-6.9 3.7/11233=60...(24) HD3 ARG 35 + HG2 ARG 35 OK 91 91 100 100 2.2-3.0 3.0=100 HD3 ARG 35 + QD2 LEU 26 OK 79 93 85 99 2.3-11.8 3.0/624=36, 4.8/585=25...(27) HB2 PHE 67 + HG2 ARG 35 OK 49 93 70 74 2.5-8.5 1933/4.5=22...(16) HE2 LYS 36 + HG2 ARG 35 OK 48 91 60 89 2.8-9.7 ~720=23, ~720=21...(19) HE3 LYS 36 + HG2 ARG 35 OK 48 89 60 89 2.4-9.9 ~720=23, ~720=21...(17) HE2 LYS 34 + QD2 LEU 26 OK 39 71 65 85 3.2-14.2 4.6/10919=30...(21) HE3 LYS 34 + QD2 LEU 26 OK 33 60 65 84 2.0-14.6 4.6/10919=30...(21) HE3 LYS 34 + HG2 ARG 35 OK 23 57 70 56 3.6-10.8 2.9/614=12, ~596=10...(16) HE2 LYS 34 - HG2 ARG 35 poor 18 68 50 54 3.1-11.0 2.9/614=12, ~596=10...(15) HB3 ASP 65 - HG2 ARG 35 poor 12 93 30 44 4.8-10.9 8115/8111=9...(15) HE2 LYS 36 - QD2 LEU 26 far 0 93 0 - 7.4-11.6 HE3 LYS 36 - QD2 LEU 26 far 0 92 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (3.04, 1.18, 24.43 ppm; 5.72 A): 6 out of 9 assignments used, quality = 1.00: HB3 ASP 65 + QD1 LEU 26 OK 100 100 100 100 1.5-6.2 3.0/10902=99...(30) HB2 PHE 67 + QD1 LEU 26 OK 100 100 100 100 1.6-5.7 3.7/8408=84, 4.4/8441=49...(29) HD3 ARG 35 + QD1 LEU 26 OK 74 78 95 99 3.4-9.3 4.8/269=29, ~624=28...(27) HE2 LYS 34 + QD1 LEU 26 OK 57 89 70 92 2.2-11.7 4.6/10584=32, 3.7/270=25...(25) HE3 LYS 34 + QD1 LEU 26 OK 55 81 75 92 1.9-12.1 4.6/10584=32, 3.7/270=25...(25) HB2 TYR 27 + QD1 LEU 26 OK 48 78 65 94 2.9-7.7 3.9/274=37, ~8044=32...(20) HE3 LYS 36 - QD1 LEU 26 poor 8 76 50 21 5.5-12.3 11671/10876=7...(4) HE2 LYS 36 - QD1 LEU 26 poor 8 78 45 22 5.1-11.9 6.4/10561=6...(5) HE3 LYS 34 - HG2 LYS 76 far 0 40 0 - 9.8-26.6 Violated in 0 structures by 0.00 A. Peak 10905 from cnoeabs.peaks (0.03, 1.64, 41.95 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HB3 LEU 26 OK 100 100 100 100 1.7-5.0 10915/3.0=85...(37) QD1 LEU 39 - HB3 LEU 64 far 0 52 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (0.93, 1.18, 24.43 ppm; 3.12 A): 3 out of 10 assignments used, quality = 0.81: QD2 LEU 29 + QD1 LEU 26 OK 60 96 65 96 2.2-6.3 2.1/8075=62, 8074=46...(21) QG2 VAL 63 + QD1 LEU 26 OK 33 100 35 93 2.1-7.3 8352/2.1=53, ~11455=28...(21) QG2 ILE 91 + HG2 LYS 76 OK 29 57 55 93 3.4-5.4 2968/8658=19, ~8661=19...(28) QG1 VAL 63 - QD1 LEU 26 far 8 83 10 - 3.1-7.9 QG2 ILE 91 - QD1 LEU 26 far 5 100 5 - 4.2-9.5 HB2 LEU 64 - QD1 LEU 26 far 5 99 5 - 3.7-9.2 QG1 VAL 53 - QD1 LEU 26 far 0 81 0 - 6.3-9.1 HB2 LEU 108 - QD1 LEU 26 far 0 100 0 - 6.4-11.7 HB2 LEU 108 - HG2 LYS 76 far 0 57 0 - 8.4-13.1 QD2 LEU 29 - HG2 LYS 76 far 0 51 0 - 9.0-15.7 Violated in 18 structures by 0.56 A. Peak 10907 from cnoeabs.peaks (0.03, 1.18, 24.43 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.5-4.0 10915/2.1=79...(47) Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (0.89, 1.08, 26.57 ppm; 3.07 A): 3 out of 16 assignments used, quality = 0.82: QG2 ILE 56 + QD2 LEU 26 OK 55 73 80 94 1.6-6.1 3.1/10595=39...(36) QD2 LEU 29 + QD2 LEU 26 OK 48 71 75 91 1.9-6.9 8074/2.1=33, ~8075=31...(19) QG1 VAL 63 + QD2 LEU 26 OK 23 89 30 87 2.1-6.2 11455/2.1=40, ~8352=28...(19) QD2 LEU 29 - HG2 ARG 35 poor 12 68 45 39 2.6-8.6 10545/241=7, 377/1.8=6...(13) QD1 LEU 97 - QD2 LEU 26 far 5 98 5 - 3.8-10.9 QG1 VAL 63 - HG2 ARG 35 far 0 86 0 - 4.6-14.0 HB2 LEU 64 - QD2 LEU 26 far 0 60 0 - 4.9-7.2 QG1 VAL 53 - QD2 LEU 26 far 0 90 0 - 5.6-10.1 QG2 ILE 56 - HG2 ARG 35 far 0 70 0 - 5.6-12.6 HB3 LEU 42 - QD2 LEU 26 far 0 81 0 - 5.7-10.1 QD1 ILE 101 - QD2 LEU 26 far 0 100 0 - 6.0-11.6 HB3 LEU 42 - HG2 ARG 35 far 0 78 0 - 7.4-12.5 QG2 ILE 101 - QD2 LEU 26 far 0 99 0 - 7.5-13.0 QG1 VAL 53 - HG2 ARG 35 far 0 87 0 - 9.2-15.8 QD1 LEU 97 - HG2 ARG 35 far 0 96 0 - 9.5-15.3 HB2 LEU 64 - HG2 ARG 35 far 0 57 0 - 9.6-15.9 Violated in 10 structures by 0.25 A. Peak 10909 from cnoeabs.peaks (0.95, 1.08, 26.57 ppm; 3.64 A): 5 out of 12 assignments used, quality = 1.00: HG3 ARG 35 + HG2 ARG 35 OK 93 93 100 100 1.8-1.8 1.8=100 QD1 LEU 29 + QD2 LEU 26 OK 84 95 90 99 1.6-5.4 8075/2.1=73, ~8074=44...(35) QG2 VAL 63 + QD2 LEU 26 OK 76 78 100 96 1.6-5.1 8352/2.1=49, ~11455=39...(25) HG3 ARG 35 + QD2 LEU 26 OK 60 96 65 97 2.0-12.1 624=30, 10544/3.8=24...(38) QD1 LEU 29 + HG2 ARG 35 OK 23 92 35 70 2.7-7.9 10864/241=11...(19) QG2 ILE 91 - QD2 LEU 26 far 8 78 10 - 3.5-9.9 QG2 VAL 63 - HG2 ARG 35 far 4 75 5 - 5.0-12.3 HB2 LEU 64 - QD2 LEU 26 far 3 57 5 - 4.9-7.2 HB2 LEU 108 - QD2 LEU 26 far 0 83 0 - 6.2-10.7 QG2 ILE 91 - HG2 ARG 35 far 0 75 0 - 8.4-14.6 HB2 LEU 64 - HG2 ARG 35 far 0 55 0 - 9.6-15.9 QG2 THR 51 - QD2 LEU 26 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 10910 from cnoeabs.peaks (0.66, 1.08, 26.57 ppm; 2.81 A): 2 out of 9 assignments used, quality = 0.89: QD2 LEU 39 + QD2 LEU 26 OK 74 100 75 99 1.6-5.8 8121=38, 2.1/10574=36...(42) QD2 LEU 66 + QD2 LEU 26 OK 58 100 60 97 1.6-6.3 2.1/11466=32...(33) QD2 LEU 39 - HG2 ARG 35 poor 20 99 25 81 1.9-7.8 2.1/10912=17, 8121=16...(32) QD2 LEU 66 - HG2 ARG 35 far 10 98 10 - 3.5-10.5 QD1 LEU 126 - HG2 ARG 35 far 0 63 0 - 6.2-16.1 HB3 LEU 116 - QD2 LEU 26 far 0 93 0 - 6.7-10.3 QD1 LEU 126 - QD2 LEU 26 far 0 65 0 - 7.8-13.6 HB3 LEU 116 - HG2 ARG 35 far 0 91 0 - 8.6-16.8 QD1 ILE 83 - QD2 LEU 26 far 0 97 0 - 9.0-12.3 Violated in 6 structures by 0.33 A. Peak 10911 from cnoeabs.peaks (0.58, 1.08, 26.57 ppm; 3.06 A): 2 out of 9 assignments used, quality = 0.99: QD1 LEU 66 + QD2 LEU 26 OK 93 99 95 98 2.5-4.9 2.1/11466=39...(34) QD1 ILE 56 + QD2 LEU 26 OK 86 92 95 98 1.5-5.0 10595=60, 10597/2.1=31...(37) QD1 ILE 58 - QD2 LEU 26 far 7 73 10 - 4.3-8.0 QG1 VAL 71 - HG2 ARG 35 far 5 99 5 - 3.7-13.1 QD1 ILE 56 - HG2 ARG 35 far 4 89 5 - 4.1-10.1 QD1 LEU 66 - HG2 ARG 35 far 0 98 0 - 5.2-11.7 QG1 VAL 71 - QD2 LEU 26 far 0 100 0 - 5.5-10.7 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 6.4-9.4 QD1 ILE 58 - HG2 ARG 35 far 0 70 0 - 8.0-16.2 Violated in 4 structures by 0.12 A. Peak 10912 from cnoeabs.peaks (0.03, 1.08, 26.57 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + QD2 LEU 26 OK 99 100 100 100 1.6-4.8 10915/2.1=52...(49) QD1 LEU 39 + HG2 ARG 35 OK 62 98 65 97 1.7-6.8 8111=31, 8100/3.9=20...(46) Violated in 1 structures by 0.05 A. Peak 10913 from cnoeabs.peaks (0.67, 1.18, 24.43 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + QD1 LEU 26 OK 99 100 100 100 1.6-4.3 2.1/10907=47...(39) QD2 LEU 66 + QD1 LEU 26 OK 93 100 95 98 2.5-5.0 1914/10875=35, 9863=34...(27) HB3 LEU 116 - QD1 LEU 26 far 0 99 0 - 6.3-10.0 QD1 ILE 83 - HG2 LYS 76 far 0 57 0 - 6.3-9.2 QD1 ILE 83 - QD1 LEU 26 far 0 100 0 - 8.6-12.4 Violated in 1 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.58, 1.18, 24.43 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 66 + QD1 LEU 26 OK 97 97 100 100 3.1-5.0 1906/10875=50...(34) QD1 ILE 56 + QD1 LEU 26 OK 91 97 95 100 1.6-5.8 10595/2.1=73...(35) QD1 ILE 58 - QD1 LEU 26 far 3 63 5 - 5.4-9.7 QG1 VAL 71 - HG2 LYS 76 far 3 57 5 - 5.4-7.0 QG1 VAL 71 - QD1 LEU 26 far 0 100 0 - 5.6-9.0 QG2 ILE 58 - QD1 LEU 26 far 0 99 0 - 6.8-11.1 QD1 LEU 132 - HG2 LYS 76 far 0 57 0 - 9.0-11.1 QD1 LEU 132 - QD1 LEU 26 far 0 100 0 - 9.4-13.4 Violated in 1 structures by 0.00 A. Peak 10915 from cnoeabs.peaks (0.03, 1.69, 26.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HG LEU 26 OK 100 100 100 100 1.7-3.9 8113=90, 10574/2.1=65...(36) QD1 LEU 39 - HG LEU 97 far 0 89 0 - 9.1-16.3 Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (2.15, 4.07, 57.19 ppm; 3.73 A): 2 out of 9 assignments used, quality = 0.99: HG LEU 29 + HA LEU 26 OK 97 98 100 98 1.8-4.7 9769=73, 2.1/10851=44...(25) HB2 GLN 25 + HA LEU 26 OK 58 90 70 93 4.4-6.2 2.9/219=22, 2.9/227=22...(32) HG3 PRO 118 - HA LEU 132 far 3 60 5 - 4.6-11.6 HB2 GLN 133 - HA LEU 132 far 0 67 0 - 5.6-6.1 HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.6-6.6 HG LEU 29 - HA LYS 34 far 0 99 0 - 7.9-14.1 HB2 GLN 25 - HA LYS 34 far 0 92 0 - 8.0-15.5 HG2 PRO 129 - HA LEU 132 far 0 42 0 - 8.3-10.3 HG2 GLU 81 - HA LEU 132 far 0 64 0 - 8.7-11.1 Violated in 5 structures by 0.10 A. Peak 10918 from cnoeabs.peaks (2.24, 4.07, 57.19 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.85: HG2 GLU 37 + HA LYS 34 OK 85 99 100 85 1.6-5.3 6229/10889=35...(11) HB2 GLU 28 - HA LEU 26 far 4 76 5 - 5.1-9.1 HG2 MET 113 - HA LEU 132 far 0 62 0 - 5.8-8.4 HG2 GLU 28 - HA LEU 26 far 0 83 0 - 5.8-8.6 HB3 PRO 12 - HA LEU 26 far 0 71 0 - 6.7-20.2 HG2 GLU 37 - HA LEU 26 far 0 98 0 - 7.1-13.2 HG3 PRO 129 - HA LEU 132 far 0 42 0 - 8.1-9.4 HG2 GLU 28 - HA LYS 34 far 0 85 0 - 9.5-15.5 Violated in 10 structures by 0.30 A. Peak 10919 from cnoeabs.peaks (1.99, 1.08, 26.57 ppm; 4.33 A): 2 out of 17 assignments used, quality = 0.51: HB VAL 63 + QD2 LEU 26 OK 34 100 35 97 3.4-7.8 ~8352=57, ~11455=55...(16) HB2 LYS 34 + QD2 LEU 26 OK 25 60 45 94 3.8-13.5 10584/2.1=21...(39) HB2 GLU 37 - HG2 ARG 35 poor 16 78 20 - 4.6-9.8 HB2 LYS 34 - HG2 ARG 35 far 9 57 15 - 5.2-8.7 QE MET 59 - QD2 LEU 26 far 5 100 5 - 5.7-9.9 HB3 ARG 124 - HG2 ARG 35 far 0 84 0 - 6.1-17.2 HB3 GLU 37 - HG2 ARG 35 far 0 84 0 - 6.3-10.0 HB2 GLU 37 - QD2 LEU 26 far 0 81 0 - 7.1-11.7 HB2 GLN 111 - QD2 LEU 26 far 0 100 0 - 7.3-10.1 HB VAL 63 - HG2 ARG 35 far 0 99 0 - 7.5-17.2 HB3 GLU 37 - QD2 LEU 26 far 0 87 0 - 8.1-12.6 QE MET 11 - QD2 LEU 26 far 0 97 0 - 8.1-14.5 QE MET 113 - QD2 LEU 26 far 0 100 0 - 8.2-12.4 QE MET 11 - HG2 ARG 35 far 0 95 0 - 8.8-22.1 HB3 ARG 124 - QD2 LEU 26 far 0 87 0 - 8.8-15.3 HB3 GLU 75 - QD2 LEU 26 far 0 90 0 - 9.0-16.4 HB3 GLU 90 - QD2 LEU 26 far 0 95 0 - 9.4-16.1 Violated in 12 structures by 0.86 A. Peak 10926 from cnoeabs.peaks (8.27, 4.04, 58.58 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * H GLN 25 + HA GLN 25 OK 100 100 100 100 2.3-2.9 2.9=100 H LEU 64 + HA GLN 25 OK 26 90 45 64 4.3-10.8 4.3/1803=18, 4.4/1798=17...(11) H ASP 32 - HA GLN 25 far 9 95 10 - 3.7-11.7 H THR 18 - HA GLN 25 far 3 63 5 - 5.5-18.3 H VAL 71 - HA GLN 25 far 0 76 0 - 6.8-13.2 H LEU 39 - HA GLN 25 far 0 100 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (8.27, 2.17, 28.45 ppm; 4.65 A): 2 out of 7 assignments used, quality = 1.00: H GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-3.8 4.0=100 H LEU 64 + HB2 GLN 25 OK 29 89 40 82 4.0-12.8 4.3/9830=52, 4.4/9873=28...(9) H ASP 32 - HB2 GLN 25 far 10 96 10 - 1.6-13.1 H ALA 105 - HB3 LYS 86 far 0 62 0 - 6.3-9.3 H LEU 39 - HB2 GLN 25 far 0 100 0 - 6.3-13.0 H THR 18 - HB2 GLN 25 far 0 60 0 - 6.9-16.4 H VAL 71 - HB2 GLN 25 far 0 73 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (8.28, 2.10, 28.45 ppm; 4.29 A): 2 out of 7 assignments used, quality = 1.00: H GLN 25 + HB3 GLN 25 OK 99 99 100 100 2.1-3.8 4.0=100 H LEU 64 + HB3 GLN 25 OK 43 97 50 88 3.5-13.3 4.3/9829=61, 4.4/9872=30...(9) H ASP 32 - HB3 GLN 25 far 8 85 10 - 1.8-12.8 H THR 18 - HB3 GLN 25 far 0 78 0 - 6.5-17.4 H ASN 128 - HG2 PRO 118 far 0 40 0 - 6.7-12.9 H LEU 39 - HB3 GLN 25 far 0 98 0 - 8.0-13.1 H VAL 71 - HB3 GLN 25 far 0 89 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (8.29, 2.38, 33.89 ppm; 5.06 A): 3 out of 12 assignments used, quality = 0.98: H GLN 25 + HG2 GLN 25 OK 93 93 100 100 3.2-4.8 4.9=100 H GLN 25 + HG3 GLN 25 OK 67 67 100 100 2.0-4.7 4.9=100 H LEU 64 + HG2 GLN 25 OK 24 100 30 80 5.0-11.0 4.3/8360=43, 4.4/8361=36...(6) H LEU 64 - HG3 GLN 25 poor 15 77 20 - 5.4-12.7 H ASP 32 - HG2 GLN 25 far 10 65 15 - 3.4-12.4 H ASP 32 - HG3 GLN 25 poor 9 43 20 - 1.9-12.5 H THR 18 - HG2 GLN 25 far 5 93 5 - 5.2-17.5 H LEU 39 - HG2 GLN 25 far 4 89 5 - 6.2-13.7 H THR 18 - HG3 GLN 25 far 3 67 5 - 5.7-18.1 H LEU 39 - HG3 GLN 25 far 3 62 5 - 6.3-13.0 H VAL 71 - HG3 GLN 25 far 0 73 0 - 8.4-13.9 H VAL 71 - HG2 GLN 25 far 0 98 0 - 8.7-13.4 Violated in 0 structures by 0.00 A. Peak 10930 from cnoeabs.peaks (8.29, 2.40, 33.89 ppm; 5.42 A): 2 out of 12 assignments used, quality = 0.98: H GLN 25 + HG3 GLN 25 OK 93 93 100 100 2.0-4.7 4.9=100 H GLN 25 + HG2 GLN 25 OK 70 70 100 100 3.2-4.8 4.9=100 H LEU 64 - HG2 GLN 25 poor 20 80 30 82 5.0-11.0 4.3/8360=44, 4.4/8361=38...(6) H LEU 64 - HG3 GLN 25 poor 19 100 25 78 5.4-12.7 4.3/8360=38...(6) H ASP 32 - HG3 GLN 25 poor 16 65 25 - 1.9-12.5 H LEU 39 - HG3 GLN 25 far 13 89 15 - 6.3-13.0 H ASP 32 - HG2 GLN 25 far 7 46 15 - 3.4-12.4 H LEU 39 - HG2 GLN 25 far 7 65 10 - 6.2-13.7 H THR 18 - HG3 GLN 25 far 5 93 5 - 5.7-18.1 H THR 18 - HG2 GLN 25 far 4 70 5 - 5.2-17.5 H VAL 71 - HG3 GLN 25 far 0 98 0 - 8.4-13.9 H VAL 71 - HG2 GLN 25 far 0 76 0 - 8.7-13.4 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (7.51, 2.40, 33.89 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 25 + HG3 GLN 25 OK 99 99 100 100 2.8-4.1 3.5=100 HE22 GLN 25 + HG2 GLN 25 OK 77 77 100 100 2.8-4.1 3.5=100 H TYR 70 - HG2 GLN 25 far 0 64 0 - 6.8-13.1 H TYR 70 - HG3 GLN 25 far 0 87 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (6.89, 2.38, 33.89 ppm; 4.16 A): 4 out of 12 assignments used, quality = 1.00: HE21 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-4.1 3.5=100 HE21 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.3-4.1 3.5=100 H LEU 29 + HG2 GLN 25 OK 56 89 70 90 1.6-7.7 6125/10532=33...(21) H LEU 29 + HG3 GLN 25 OK 33 62 65 81 2.8-7.9 6125/10532=20...(19) HE21 GLN 22 - HG2 GLN 25 far 5 99 5 - 4.4-16.3 HZ PHE 23 - HG2 GLN 25 far 5 94 5 - 4.5-15.5 HE21 GLN 22 - HG3 GLN 25 far 4 74 5 - 2.9-15.1 HZ PHE 23 - HG3 GLN 25 far 3 68 5 - 5.6-14.0 HD2 HIS 14 - HG3 GLN 25 far 0 76 0 - 6.2-19.2 HD2 HIS 14 - HG2 GLN 25 far 0 100 0 - 7.0-18.3 HE21 GLN 111 - HG3 GLN 25 far 0 74 0 - 8.0-19.5 HE21 GLN 111 - HG2 GLN 25 far 0 99 0 - 8.3-18.1 Violated in 0 structures by 0.00 A. Peak 10937 from cnoeabs.peaks (0.92, 2.40, 33.89 ppm; 3.29 A): 6 out of 13 assignments used, quality = 1.00: QG1 VAL 63 + HG3 GLN 25 OK 84 95 90 99 2.2-7.4 2.1/8360=29, 8361/1.8=28...(28) QG2 VAL 63 + HG3 GLN 25 OK 69 99 70 100 2.5-8.2 9829/2.9=55, 9830/2.9=51...(31) QG2 VAL 63 + HG2 GLN 25 OK 66 78 85 100 1.9-6.9 9829/2.9=55, 8360=51...(30) QG1 VAL 63 + HG2 GLN 25 OK 64 72 90 99 2.3-6.0 2.1/8360=34, 8361=31...(27) QD2 LEU 29 + HG3 GLN 25 OK 57 100 60 95 1.4-7.4 10532/1.8=41...(25) QD2 LEU 29 + HG2 GLN 25 OK 53 79 70 96 1.9-7.7 10532=52, 8073/3.5=35...(24) HB2 LEU 64 - HG2 GLN 25 far 0 81 0 - 5.7-12.3 HB2 LEU 64 - HG3 GLN 25 far 0 100 0 - 5.8-13.9 QG1 VAL 53 - HG3 GLN 25 far 0 93 0 - 7.2-15.2 QG2 ILE 91 - HG2 GLN 25 far 0 78 0 - 8.1-12.9 QG1 VAL 53 - HG2 GLN 25 far 0 70 0 - 8.4-14.6 QG2 ILE 91 - HG3 GLN 25 far 0 99 0 - 8.4-13.1 HB2 LEU 108 - HG2 GLN 25 far 0 76 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 10938 from cnoeabs.peaks (0.93, 2.10, 28.45 ppm; 3.58 A): 3 out of 8 assignments used, quality = 0.98: QG2 VAL 63 + HB3 GLN 25 OK 85 100 85 100 1.7-9.0 9829=100, 9830/1.8=80...(30) QG1 VAL 63 + HB3 GLN 25 OK 74 83 90 100 1.6-8.2 2.1/9829=80, ~9830=46...(26) QD2 LEU 29 + HB3 GLN 25 OK 37 96 40 96 2.8-7.9 10532/2.9=34...(30) HB2 LEU 64 - HB3 GLN 25 far 5 99 5 - 5.0-14.3 QG1 VAL 53 - HG2 PRO 118 far 0 47 0 - 7.2-12.7 QG1 VAL 53 - HB3 GLN 25 far 0 81 0 - 8.3-16.1 QG2 ILE 91 - HB3 GLN 25 far 0 100 0 - 8.6-13.1 HB2 LEU 108 - HB3 GLN 25 far 0 100 0 - 10.0-16.1 Violated in 3 structures by 0.09 A. Peak 10939 from cnoeabs.peaks (0.93, 2.17, 28.45 ppm; 4.11 A): 3 out of 9 assignments used, quality = 0.99: QG2 VAL 63 + HB2 GLN 25 OK 90 100 90 100 1.8-8.7 9829/1.8=96, 9830=77...(30) QG1 VAL 63 + HB2 GLN 25 OK 74 83 90 100 1.8-7.6 2.1/9830=68, ~9829=64...(27) QD2 LEU 29 + HB2 GLN 25 OK 66 96 70 99 3.1-7.7 10532/2.9=42...(28) HB2 LEU 64 - HB2 GLN 25 far 10 99 10 - 4.9-14.0 QG1 VAL 53 - HB2 GLN 25 far 0 81 0 - 7.4-16.0 QG2 ILE 91 - HB2 GLN 25 far 0 100 0 - 8.4-13.5 QG2 ILE 91 - HB3 LYS 86 far 0 78 0 - 8.9-10.6 HB2 LEU 108 - HB2 GLN 25 far 0 100 0 - 9.2-16.6 HB2 LEU 108 - HB3 LYS 86 far 0 78 0 - 9.5-12.3 Violated in 2 structures by 0.03 A. Peak 10940 from cnoeabs.peaks (0.93, 4.04, 58.58 ppm; 3.83 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 63 + HA GLN 25 OK 90 100 90 100 1.8-7.2 9829/2.9=72, 9830/2.9=67...(34) QD2 LEU 29 + HA GLN 25 OK 84 96 90 97 1.9-6.5 8073/201=36...(27) QG1 VAL 63 + HA GLN 25 OK 70 83 85 99 2.1-6.3 ~9829=37, ~9830=36...(30) HB2 LEU 64 - HA GLN 25 far 5 99 5 - 4.9-11.8 QG2 ILE 91 - HA GLN 25 far 0 100 0 - 7.5-11.5 HB2 LEU 108 - HA GLN 25 far 0 100 0 - 8.7-14.0 QG1 VAL 53 - HA GLN 25 far 0 81 0 - 9.1-14.8 Violated in 1 structures by 0.02 A. Peak 10945 from cnoeabs.peaks (2.70, 2.00, 16.64 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.71: HB3 ASP 13 + QE MET 11 OK 71 85 95 87 1.9-6.1 1.8/8007=69...(10) HB3 ASP 16 - QE MET 11 far 0 99 0 - 6.8-13.0 HB3 TYR 115 - QE MET 11 far 0 93 0 - 8.7-20.0 Violated in 8 structures by 0.25 A. Peak 10946 from cnoeabs.peaks (2.95, 2.00, 16.64 ppm; 4.87 A): 2 out of 8 assignments used, quality = 0.84: HE2 LYS 61 + QE MET 11 OK 64 92 100 70 2.8-6.2 3.0/10598=21...(11) HE3 LYS 61 + QE MET 11 OK 57 92 90 69 2.1-6.9 3.0/10598=21...(11) HB2 HIS 14 - QE MET 11 poor 14 71 20 - 2.2-9.2 HE2 LYS 93 - QE MET 11 far 10 100 10 - 4.1-19.8 HE3 LYS 93 - QE MET 11 far 10 97 10 - 4.7-18.8 HB2 PHE 106 - QE MET 11 far 0 100 0 - 6.4-19.7 HB3 TYR 27 - QE MET 11 far 0 85 0 - 7.9-18.9 HB2 TYR 115 - QE MET 11 far 0 100 0 - 8.2-20.3 Violated in 4 structures by 0.08 A. Peak 10947 from cnoeabs.peaks (6.97, 2.00, 16.64 ppm; 4.97 A): 0 out of 3 assignments used, quality = 0.00: HD2 HIS 10 - QE MET 11 far 15 100 15 - 5.0-9.5 HH2 TRP 17 - QE MET 11 poor 10 78 35 35 2.0-9.5 10966/43=35 QE PHE 43 - QE MET 11 far 0 78 0 - 7.8-17.8 Violated in 18 structures by 1.13 A. Peak 10948 from cnoeabs.peaks (9.98, 1.92, 27.30 ppm; 5.60 A): 2 out of 2 assignments used, quality = 1.00: * HE1 TRP 17 + HG3 PRO 12 OK 100 100 100 100 3.3-6.9 8040/2.3=94, 8038/2.3=83...(12) HE1 TRP 17 + HG2 PRO 12 OK 90 100 90 100 2.6-7.4 8040/2.3=94, 8038/2.3=83...(11) Violated in 3 structures by 0.08 A. Peak 10949 from cnoeabs.peaks (9.98, 1.76, 31.89 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HB2 PRO 12 OK 100 100 100 100 2.4-5.6 8038/1.8=85...(10) Violated in 1 structures by 0.01 A. Peak 10950 from cnoeabs.peaks (9.96, 4.33, 63.12 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.83: * HE1 TRP 17 + HA PRO 12 OK 83 83 100 100 2.8-7.0 8040/2.3=68, 8038/2.3=60...(10) Violated in 5 structures by 0.12 A. Peak 10951 from cnoeabs.peaks (4.33, 2.52, 40.83 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.98: HA PRO 12 + HB2 ASP 13 OK 98 98 100 100 4.1-5.4 6003/6011=92...(6) HA ILE 56 - HB2 ASP 13 far 0 73 0 - 9.9-19.2 HA ASP 65 - HB2 ASP 13 far 0 83 0 - 10.0-17.3 Violated in 11 structures by 0.17 A. Peak 10952 from cnoeabs.peaks (7.06, 2.52, 40.83 ppm; 5.64 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 17 - HB2 ASP 13 poor 16 99 55 30 3.0-9.7 10953/1.8=29 Violated in 14 structures by 1.44 A. Peak 10953 from cnoeabs.peaks (7.07, 2.68, 40.83 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.91: HD1 TRP 17 + HB3 ASP 13 OK 76 97 80 99 1.7-9.2 10952/1.8=99, 5.0/3851=5 HD1 TRP 17 + HB3 ASP 16 OK 61 80 100 77 3.8-7.5 6049/4.6=76 QD TYR 70 - HB3 TYR 115 lone 10 82 90 13 5.1-8.6 4693/9858=8, 4693/8024=2 H MET 68 - HB3 TYR 115 far 0 94 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 10956 from cnoeabs.peaks (7.87, 2.99, 30.32 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: H TRP 17 - HB3 HIS 14 poor 18 60 30 - 2.7-8.4 H ARG 55 - HB3 HIS 14 far 0 65 0 - 9.2-20.3 Violated in 19 structures by 2.41 A. Peak 10957 from cnoeabs.peaks (7.88, 6.90, 119.60 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 10958 from cnoeabs.peaks (6.56, 3.75, 45.33 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 22 - HA3 GLY 15 far 5 93 5 - 2.4-24.7 HE22 GLN 22 - HA2 GLY 15 far 5 93 5 - 4.0-24.7 Violated in 19 structures by 7.12 A. Peak 10959 from cnoeabs.peaks (6.88, 3.75, 45.33 ppm; 6.80 A): 2 out of 12 assignments used, quality = 0.41: HD2 HIS 14 + HA2 GLY 15 OK 25 85 100 30 3.8-8.2 10584/8025=28 HD2 HIS 14 + HA3 GLY 15 OK 20 85 100 24 2.6-7.5 10584/8025=22 HE21 GLN 22 - HA3 GLY 15 far 12 78 15 - 3.4-23.4 HE21 GLN 25 - HA2 GLY 15 poor 12 92 30 42 4.8-13.2 9835/8358=40 HE21 GLN 25 - HA3 GLY 15 poor 10 92 30 36 4.0-13.7 9835/8358=34 HE21 GLN 22 - HA2 GLY 15 far 8 78 10 - 4.7-23.3 HE21 GLN 111 - HA2 GLY 15 far 5 99 5 - 5.9-16.5 HE21 GLN 111 - HA3 GLY 15 far 5 99 5 - 7.1-17.6 HZ PHE 23 - HA2 GLY 15 lone 4 100 30 14 2.8-21.8 11196/8280=12 HZ PHE 23 - HA3 GLY 15 lone 4 100 30 12 3.0-20.8 11196/8280=10 HE21 GLN 62 - HA3 GLY 15 lone 1 81 35 2 4.9-14.7 HE21 GLN 62 - HA2 GLY 15 lone 1 80 35 2 5.1-13.4 Violated in 2 structures by 0.01 A. Peak 10960 from cnoeabs.peaks (7.06, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HD1 TRP 17 + HA2 GLY 15 OK 74 100 95 78 2.9-8.6 2.6/8033=44, ~8033=41, ~11246=33 HD1 TRP 17 + HA3 GLY 15 OK 67 100 85 78 3.9-9.0 ~8033=46, 2.6/11246=40 Violated in 4 structures by 0.09 A. Peak 10961 from cnoeabs.peaks (7.83, 2.55, 40.90 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: H TRP 17 + HB2 ASP 16 OK 99 99 100 100 2.7-4.6 4.6=100 H ARG 55 - HB2 ASP 16 far 0 97 0 - 6.6-18.5 H TYR 27 - HB2 ASP 16 far 0 97 0 - 7.6-18.6 H LEU 26 - HB2 ASP 16 far 0 100 0 - 8.0-18.4 Violated in 0 structures by 0.00 A. Peak 10963 from cnoeabs.peaks (3.92, 8.49, 33.14 ppm; 4.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 10966 from cnoeabs.peaks (6.98, 1.81, 32.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.26: HH2 TRP 17 + HB2 MET 11 OK 26 89 30 97 5.9-12.9 10947/43=97 HD2 HIS 10 - HB2 MET 11 lone 2 100 100 2 3.8-7.8 Violated in 17 structures by 3.11 A. Peak 10967 from cnoeabs.peaks (8.21, 1.81, 32.13 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + HB2 MET 11 OK 100 100 100 100 2.1-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 10978 from cnoeabs.peaks (8.20, 3.05, 30.06 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.98: H MET 11 + HB2 HIS 10 OK 98 98 100 100 2.8-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 10979 from cnoeabs.peaks (8.20, 3.10, 30.06 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: H MET 11 + HB3 HIS 10 OK 100 100 100 100 1.9-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 10980 from cnoeabs.peaks (8.21, 4.61, 55.75 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.96: H MET 11 + HA HIS 10 OK 96 100 100 96 2.1-3.6 11245=91, 4.7/5=34, 4.7/6=33 Violated in 1 structures by 0.01 A. Peak 10986 from cnoeabs.peaks (6.65, 2.13, 32.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 10989 from cnoeabs.peaks (2.69, 4.09, 51.07 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.9-5.0 4.8=98, 3.0/425=91...(24) Violated in 3 structures by 0.02 A. Peak 10990 from cnoeabs.peaks (2.89, 4.09, 51.07 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 32 + HD3 PRO 33 OK 100 100 100 100 3.0-5.1 4.8=100 HD2 ARG 35 + HD3 PRO 33 OK 43 85 75 68 4.8-10.1 10992/1.8=19...(10) Violated in 0 structures by 0.00 A. Peak 10991 from cnoeabs.peaks (2.69, 4.05, 51.07 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD2 PRO 33 OK 100 100 100 100 1.8-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 10992 from cnoeabs.peaks (2.91, 4.05, 51.07 ppm; 5.72 A): 2 out of 2 assignments used, quality = 0.86: HB3 ASP 32 + HD2 PRO 33 OK 81 81 100 100 1.8-5.0 4.8=100 HD2 ARG 35 + HD2 PRO 33 OK 29 100 50 58 3.7-11.0 8093/433=17...(11) Violated in 0 structures by 0.00 A. Peak 10994 from cnoeabs.peaks (1.50, 2.10, 27.30 ppm; 5.08 A): 2 out of 8 assignments used, quality = 1.00: HG2 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.1-5.4 1.8/10995=50...(43) HG2 LYS 34 + HG3 PRO 33 OK 90 90 100 100 3.2-5.9 6166/6159=44, ~10807=42...(43) HB3 LEU 29 - HG2 PRO 33 far 10 96 10 - 5.9-14.7 HB3 LEU 29 - HG3 PRO 33 far 4 82 5 - 6.0-14.1 HB2 LEU 29 - HG2 PRO 33 far 4 71 5 - 6.3-14.4 HB2 LEU 29 - HG3 PRO 33 far 3 57 5 - 6.0-15.0 HB2 LYS 123 - HG2 PRO 33 far 0 89 0 - 6.8-23.9 HB2 LYS 123 - HG3 PRO 33 far 0 74 0 - 8.2-25.0 Violated in 0 structures by 0.00 A. Peak 10995 from cnoeabs.peaks (1.62, 2.10, 27.30 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 34 + HG2 PRO 33 OK 100 100 100 100 3.2-5.0 6167/6159=43...(44) HG3 LYS 34 + HG3 PRO 33 OK 75 89 85 100 2.3-6.5 6167/6159=42...(44) HB3 LEU 26 - HG2 PRO 33 far 10 97 10 - 5.3-17.0 HB3 LEU 26 - HG3 PRO 33 far 0 83 0 - 6.5-17.5 HD2 LYS 24 - HG2 PRO 33 far 0 100 0 - 9.8-18.8 Violated in 3 structures by 0.01 A. Peak 10996 from cnoeabs.peaks (1.64, 2.09, 27.30 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.98: HG3 LYS 34 + HG2 PRO 33 OK 87 87 100 100 3.2-5.0 6167/6159=42...(44) HG3 LYS 34 + HG3 PRO 33 OK 84 99 85 100 2.3-6.5 1.8/10997=45...(44) HB3 LEU 26 - HG2 PRO 33 far 9 90 10 - 5.3-17.0 HB3 LEU 26 - HG3 PRO 33 far 0 100 0 - 6.5-17.5 HB2 MET 68 - HG2 PRO 33 far 0 55 0 - 7.4-15.6 HB2 MET 68 - HG3 PRO 33 far 0 68 0 - 8.4-15.8 HG2 ARG 124 - HG2 PRO 33 far 0 53 0 - 9.2-24.6 HD2 LYS 24 - HG2 PRO 33 far 0 87 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 10997 from cnoeabs.peaks (1.50, 2.09, 27.30 ppm; 4.62 A): 2 out of 8 assignments used, quality = 1.00: HG2 LYS 34 + HG3 PRO 33 OK 100 100 100 100 3.2-5.9 11479=42, 11479/1.8=38...(43) HG2 LYS 34 + HG2 PRO 33 OK 89 89 100 100 2.1-5.4 11479=44, 6166/6159=38...(43) HB3 LEU 29 - HG3 PRO 33 far 5 90 5 - 6.0-14.1 HB2 LEU 29 - HG3 PRO 33 far 4 81 5 - 6.0-15.0 HB3 LEU 29 - HG2 PRO 33 far 4 76 5 - 5.9-14.7 HB2 LEU 29 - HG2 PRO 33 far 0 66 0 - 6.3-14.4 HB2 LYS 123 - HG2 PRO 33 far 0 81 0 - 6.8-23.9 HB2 LYS 123 - HG3 PRO 33 far 0 95 0 - 8.2-25.0 Violated in 0 structures by 0.00 A. Peak 10998 from cnoeabs.peaks (6.55, 2.09, 32.16 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.69: QE TYR 117 + HB2 PRO 129 OK 69 72 95 100 1.8-7.4 9530/1.8=95, 9532/2.3=88...(7) HE22 GLN 22 - HB3 LYS 36 far 5 100 5 - 6.4-22.5 Violated in 2 structures by 0.16 A. Peak 10999 from cnoeabs.peaks (4.39, 3.01, 42.54 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.82: HA PRO 33 + HE3 LYS 36 OK 60 73 100 81 1.8-4.9 9790/3.0=25...(20) HA PRO 33 + HE2 LYS 36 OK 56 73 95 80 1.8-6.4 9790/3.0=25...(18) HA ASP 30 - HE2 LYS 36 far 0 100 0 - 8.9-14.8 HA ASP 30 - HE3 LYS 36 far 0 100 0 - 9.3-13.8 Violated in 1 structures by 0.03 A. Peak 11000 from cnoeabs.peaks (6.98, 6.98, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 11001 from cnoeabs.peaks (3.06, 6.98, 119.60 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.99: HB2 HIS 10 + HD2 HIS 10 OK 99 99 100 100 2.7-3.8 4.0=100 HB3 ASP 30 - HD2 HIS 10 far 0 97 0 - 8.5-32.3 Violated in 0 structures by 0.00 A. Peak 11003 from cnoeabs.peaks (7.88, 3.10, 30.06 ppm; 5.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 11005 from cnoeabs.peaks (0.98, 3.90, 57.09 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.96: QG2 THR 51 + HA MET 46 OK 81 81 100 100 2.6-5.1 10661/8194=83...(15) QD2 LEU 116 + HA MET 46 OK 59 63 100 94 4.2-7.7 10497/3.0=34...(15) QD1 LEU 116 + HA MET 46 OK 56 98 60 95 6.6-9.5 2.1/10696=42, ~10497=32...(16) QD2 LEU 69 - HA MET 46 far 0 60 0 - 9.0-14.0 HG12 ILE 136 - HA MET 46 far 0 97 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 11006 from cnoeabs.peaks (1.05, 2.72, 31.86 ppm; 5.92 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 1.9-4.9 10707/3.0=91...(29) HB2 LEU 116 + HB3 MET 46 OK 50 95 55 96 4.5-9.2 ~10232=25, ~10696=21...(25) HG3 LYS 114 - HB3 MET 46 poor 16 100 35 46 6.5-9.7 10699/4.2=19...(6) QG2 THR 110 - HB3 MET 46 far 0 87 0 - 8.2-11.4 QD2 LEU 26 - HB3 MET 46 far 0 68 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 11007 from cnoeabs.peaks (1.06, 3.22, 34.70 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 53 + HG3 MET 46 OK 99 99 100 100 1.8-4.3 10707/1.8=88...(29) HB2 LEU 116 + HG3 MET 46 OK 21 73 30 94 5.1-9.8 3.2/10692=26, ~10232=23...(24) HG3 LYS 114 - HG3 MET 46 poor 20 99 20 - 5.3-10.3 QG2 THR 110 - HG3 MET 46 far 0 60 0 - 7.5-11.1 QD2 LEU 26 - HG3 MET 46 far 0 92 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 11008 from cnoeabs.peaks (0.51, 3.22, 34.70 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + HG3 MET 46 OK 98 98 100 100 1.9-5.4 10701/3.3=91...(20) Violated in 0 structures by 0.00 A. Peak 11009 from cnoeabs.peaks (1.78, 0.86, 17.79 ppm; 3.66 A): 3 out of 20 assignments used, quality = 0.99: HG2 PRO 57 + QG2 ILE 56 OK 99 99 100 99 2.7-4.6 11020=37, 2.3/8251=36...(32) HB3 MET 59 + QG2 ILE 56 OK 25 100 55 46 4.3-7.4 11011/1846=12...(14) HB3 MET 59 + QG2 ILE 101 OK 21 49 45 95 2.3-7.2 4.8/8319=18...(43) HB3 ARG 55 - QG2 ILE 56 far 15 100 15 - 4.8-6.8 HB3 LYS 24 - QG2 ILE 56 far 4 83 5 - 2.4-10.5 HB2 PRO 12 - QG2 ILE 101 far 4 37 10 - 2.8-16.4 HB2 PRO 12 - QG2 ILE 56 far 0 87 0 - 5.2-14.7 HB3 ARG 35 - QG2 ILE 56 far 0 97 0 - 5.5-11.1 HG LEU 95 - QG2 ILE 56 far 0 85 0 - 5.5-9.4 HG2 PRO 57 - QG2 ILE 101 far 0 47 0 - 5.7-11.7 HB3 LYS 24 - QG2 ILE 101 far 0 34 0 - 5.8-16.7 HG LEU 39 - QG2 ILE 56 far 0 100 0 - 6.0-9.8 HB3 ARG 145 - QG2 ILE 101 far 0 41 0 - 6.7-22.7 HG LEU 95 - QG2 ILE 101 far 0 36 0 - 7.6-10.9 HD2 LYS 34 - QG2 ILE 56 far 0 92 0 - 7.8-14.2 HD3 LYS 34 - QG2 ILE 56 far 0 92 0 - 8.0-15.0 HD3 LYS 86 - QG2 ILE 101 far 0 31 0 - 8.0-15.3 HB3 ARG 145 - QG2 ILE 56 far 0 93 0 - 8.4-23.1 HG LEU 72 - QG2 ILE 56 far 0 99 0 - 9.3-14.5 HB3 ARG 55 - QG2 ILE 101 far 0 48 0 - 9.5-14.9 Violated in 5 structures by 0.05 A. Peak 11010 from cnoeabs.peaks (1.61, 0.86, 17.79 ppm; 3.63 A): 2 out of 15 assignments used, quality = 0.90: HB3 LEU 64 + QG2 ILE 56 OK 87 100 90 97 3.5-6.2 3.1/1846=31, 3.0/1838=25...(34) HB2 LEU 97 + QG2 ILE 101 OK 22 47 50 95 2.4-7.4 10178/3.1=45, ~10179=20...(47) HB3 LEU 26 - QG2 ILE 56 poor 15 73 20 - 4.2-8.6 HD2 LYS 24 - QG2 ILE 56 far 4 89 5 - 4.2-12.0 HB3 LEU 64 - QG2 ILE 101 far 2 48 5 - 5.0-8.1 HD2 LYS 61 - QG2 ILE 101 far 2 37 5 - 4.0-10.9 HD3 LYS 61 - QG2 ILE 101 far 2 37 5 - 5.1-10.9 HG LEU 108 - QG2 ILE 101 far 0 48 0 - 5.4-9.8 HB2 LEU 97 - QG2 ILE 56 far 0 99 0 - 5.6-10.7 HD2 LYS 24 - QG2 ILE 101 far 0 38 0 - 5.7-18.3 HG LEU 108 - QG2 ILE 56 far 0 100 0 - 6.6-10.1 HG3 LYS 36 - QG2 ILE 56 far 0 87 0 - 7.2-15.0 HD2 LYS 61 - QG2 ILE 56 far 0 87 0 - 7.8-12.5 HD3 LYS 61 - QG2 ILE 56 far 0 87 0 - 8.6-12.9 HG3 LYS 34 - QG2 ILE 56 far 0 89 0 - 10.0-15.0 Violated in 15 structures by 0.30 A. Peak 11011 from cnoeabs.peaks (1.78, 0.63, 25.34 ppm; 3.42 A): 2 out of 14 assignments used, quality = 1.00: HG2 PRO 57 + QD2 LEU 64 OK 100 100 100 100 1.6-3.2 8267=81, 1.8/11012=64...(35) HB3 MET 59 + QD2 LEU 64 OK 70 100 75 93 2.9-6.2 4.2/10409=29...(28) HG LEU 95 - QD2 LEU 64 poor 16 78 20 - 4.3-8.2 HB3 LYS 24 - QD2 LEU 64 far 4 89 5 - 4.9-11.9 HB2 PRO 12 - QD2 LEU 64 far 0 81 0 - 6.2-15.6 HB3 ARG 55 - QD2 LEU 64 far 0 99 0 - 7.0-9.7 HG LEU 72 - QD2 LEU 64 far 0 100 0 - 7.5-11.5 HB3 ARG 145 - QD2 LEU 64 far 0 97 0 - 7.5-20.5 HB3 ARG 35 - QD2 LEU 64 far 0 95 0 - 7.7-12.6 HG LEU 39 - QD2 LEU 64 far 0 99 0 - 7.9-10.2 HB3 LEU 72 - QD2 LEU 64 far 0 63 0 - 7.9-11.3 HD2 LYS 34 - QD2 LEU 64 far 0 96 0 - 8.1-14.5 HD3 LYS 34 - QD2 LEU 64 far 0 96 0 - 9.1-15.0 HB ILE 83 - QD2 LEU 64 far 0 63 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 11012 from cnoeabs.peaks (1.52, 0.63, 25.34 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.99: HG3 PRO 57 + QD2 LEU 64 OK 99 99 100 100 1.5-3.6 1.8/8267=73...(37) HG3 ARG 55 - QD2 LEU 64 far 0 78 0 - 6.8-10.1 HB2 LEU 29 - QD2 LEU 64 far 0 100 0 - 7.6-12.0 HG2 ARG 55 - QD2 LEU 64 far 0 83 0 - 7.7-10.4 HB3 LEU 79 - QD2 LEU 64 far 0 68 0 - 8.1-12.6 HG2 LYS 93 - QD2 LEU 64 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (1.97, 0.63, 25.34 ppm; 3.51 A): 2 out of 8 assignments used, quality = 0.83: QE MET 59 + QD2 LEU 64 OK 68 76 95 94 1.6-5.5 10409=35, 3.4/8374=20...(33) HB ILE 56 + QD2 LEU 64 OK 46 97 50 96 4.1-7.6 2.1/1846=39, ~11010=20...(33) HB VAL 63 - QD2 LEU 64 far 0 73 0 - 5.7-7.7 QE MET 113 - QD2 LEU 64 far 0 68 0 - 6.2-9.2 HB3 PRO 98 - QD2 LEU 64 far 0 92 0 - 7.3-10.6 HB3 MET 11 - QD2 LEU 64 far 0 100 0 - 7.3-16.4 HB2 LYS 34 - QD2 LEU 64 far 0 100 0 - 9.5-15.4 HB2 LYS 61 - QD2 LEU 64 far 0 98 0 - 9.9-12.3 Violated in 14 structures by 0.35 A. Peak 11014 from cnoeabs.peaks (1.88, 0.63, 25.34 ppm; 3.54 A): 3 out of 11 assignments used, quality = 0.99: HB3 GLN 111 + QD2 LEU 64 OK 93 95 100 98 1.7-3.6 3.0/8373=51, 3.0/8372=46...(26) HB3 LEU 69 + QD2 LEU 64 OK 76 83 95 97 3.3-5.5 3.2/8478=53...(22) HG LEU 69 + QD2 LEU 64 OK 62 71 90 97 2.3-5.8 2.1/8478=69...(19) HB2 LYS 24 - QD2 LEU 64 far 5 92 5 - 3.9-12.1 HB ILE 101 - QD2 LEU 64 far 0 90 0 - 6.7-10.2 HG13 ILE 83 - QD2 LEU 64 far 0 60 0 - 7.3-10.1 QE MET 68 - QD2 LEU 64 far 0 78 0 - 7.8-8.8 HB3 GLU 28 - QD2 LEU 64 far 0 63 0 - 7.9-12.4 HB3 LYS 93 - QD2 LEU 64 far 0 99 0 - 8.1-11.5 HB3 ARG 89 - QD2 LEU 64 far 0 92 0 - 9.1-13.1 HB2 LYS 36 - QD2 LEU 64 far 0 96 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 11015 from cnoeabs.peaks (0.99, 0.63, 25.34 ppm; 2.94 A): 2 out of 8 assignments used, quality = 0.84: QD2 LEU 69 + QD2 LEU 64 OK 75 81 100 93 1.5-4.0 8478=54, 2.1/11376=37...(27) QD1 LEU 116 + QD2 LEU 64 OK 36 100 55 65 3.5-6.3 9372/11154=16...(17) QD2 LEU 116 - QD2 LEU 64 far 4 83 5 - 4.3-6.6 QD1 LEU 29 - QD2 LEU 64 far 0 65 0 - 4.9-9.1 HG3 ARG 35 - QD2 LEU 64 far 0 63 0 - 6.9-12.9 HB2 LEU 39 - QD2 LEU 64 far 0 99 0 - 7.4-11.3 QG2 THR 51 - QD2 LEU 64 far 0 60 0 - 8.3-9.8 HG12 ILE 136 - QD2 LEU 64 far 0 100 0 - 9.1-11.4 Violated in 6 structures by 0.12 A. Peak 11016 from cnoeabs.peaks (1.77, 0.86, 22.38 ppm; 3.18 A): 5 out of 22 assignments used, quality = 0.99: HB3 MET 59 + QD1 LEU 64 OK 81 100 95 86 1.5-5.1 11011/2.1=23...(24) HG2 PRO 57 + QD1 LEU 64 OK 68 97 70 99 3.0-5.4 8267/2.1=50...(35) HG LEU 95 + QD1 LEU 64 OK 49 92 90 59 2.0-6.2 2.1/941=19, 11018/2.1=10...(17) HB3 MET 59 + QD2 LEU 97 OK 37 81 55 82 1.8-6.7 4.8/11006=21, ~10109=15...(23) HG LEU 95 + QD2 LEU 97 OK 23 70 40 83 3.9-7.3 2.1/941=11, ~3162=11...(28) HB3 LYS 24 - QD1 LEU 64 far 4 73 5 - 2.8-12.1 HB3 LYS 24 - QD2 LEU 97 far 3 53 5 - 4.2-14.2 HB2 PRO 12 - QD2 LEU 97 far 0 72 0 - 4.8-14.4 HG LEU 72 - QD1 LEU 64 far 0 97 0 - 5.6-9.8 HG2 PRO 57 - QD2 LEU 97 far 0 77 0 - 6.3-11.4 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 6.4-11.9 HB2 PRO 12 - QD1 LEU 64 far 0 93 0 - 6.5-15.4 HG LEU 72 - QD2 LEU 97 far 0 76 0 - 7.5-11.2 HD2 LYS 34 - QD1 LEU 64 far 0 85 0 - 7.6-15.0 HD3 LYS 34 - QD1 LEU 64 far 0 85 0 - 7.7-15.2 HB3 ARG 55 - QD1 LEU 64 far 0 100 0 - 8.0-11.8 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 8.4-14.0 HB3 ARG 145 - QD1 LEU 64 far 0 87 0 - 8.5-21.2 HD3 LYS 86 - QD2 LEU 97 far 0 47 0 - 8.6-14.4 HD3 LYS 86 - QD1 LEU 64 far 0 65 0 - 8.9-15.8 HB3 ARG 145 - QD2 LEU 97 far 0 65 0 - 9.1-24.9 HB ILE 83 - QD1 LEU 64 far 0 81 0 - 9.4-13.5 Violated in 3 structures by 0.06 A. Peak 11017 from cnoeabs.peaks (1.51, 0.86, 22.38 ppm; 3.86 A): 2 out of 18 assignments used, quality = 1.00: HG3 PRO 57 + QD1 LEU 64 OK 100 100 100 100 3.1-5.3 11012/2.1=69...(38) HG13 ILE 101 + QD2 LEU 97 OK 51 55 95 98 1.9-6.4 ~10179=44, ~10178=28...(35) HG3 PRO 57 - QD2 LEU 97 far 4 81 5 - 5.3-10.3 HD3 LYS 114 - QD1 LEU 64 far 4 81 5 - 5.2-10.6 HG2 LYS 93 - QD2 LEU 97 far 4 72 5 - 5.0-8.9 HG13 ILE 101 - QD1 LEU 64 far 0 76 0 - 5.7-10.2 HB3 LEU 29 - QD1 LEU 64 far 0 68 0 - 5.7-10.4 HB2 LEU 29 - QD1 LEU 64 far 0 97 0 - 5.9-11.9 HB3 LEU 29 - QD2 LEU 97 far 0 49 0 - 7.8-12.9 HB2 LEU 29 - QD2 LEU 97 far 0 76 0 - 7.8-14.3 HG2 LYS 93 - QD1 LEU 64 far 0 93 0 - 8.1-10.5 HG3 LYS 76 - QD1 LEU 64 far 0 93 0 - 8.7-12.2 HD3 LYS 114 - QD2 LEU 97 far 0 59 0 - 8.7-17.4 HD2 LYS 76 - QD1 LEU 64 far 0 87 0 - 9.5-13.6 HG2 LYS 34 - QD1 LEU 64 far 0 93 0 - 9.8-16.7 HG3 LYS 76 - QD2 LEU 97 far 0 72 0 - 9.8-13.3 QB ALA 135 - QD1 LEU 64 far 0 97 0 - 9.9-12.8 HD2 LYS 76 - QD2 LEU 97 far 0 65 0 - 9.9-13.3 Violated in 1 structures by 0.00 A. Peak 11018 from cnoeabs.peaks (1.76, 1.14, 27.00 ppm; 4.36 A): 3 out of 11 assignments used, quality = 0.98: HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 3.5-5.6 1.8/10628=89...(36) HB3 MET 59 + HG LEU 64 OK 72 92 80 98 4.2-7.2 10988/3.0=48...(27) HG LEU 95 + HG LEU 64 OK 60 100 80 75 2.8-7.9 10627/2.1=22...(14) HG LEU 39 - HD2 LYS 123 far 0 51 0 - 7.6-15.1 HG LEU 72 - HG LEU 64 far 0 78 0 - 7.8-11.9 HB3 ARG 35 - HG LEU 64 far 0 100 0 - 7.9-14.4 HB3 ARG 55 - HG LEU 64 far 0 96 0 - 8.5-12.2 HB2 PRO 12 - HG LEU 64 far 0 100 0 - 8.9-18.5 HG LEU 39 - HG LEU 64 far 0 97 0 - 9.1-11.9 HB2 ARG 49 - HD2 LYS 123 far 0 37 0 - 9.3-17.8 HB3 ARG 35 - HD2 LYS 123 far 0 55 0 - 9.9-19.3 Violated in 4 structures by 0.03 A. Peak 11019 from cnoeabs.peaks (1.14, 1.78, 27.60 ppm; 6.73 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 64 + HG2 PRO 57 OK 100 100 100 100 3.5-5.6 2.1/8267=100...(37) QG2 THR 92 - HG2 PRO 57 poor 19 87 50 43 5.0-10.0 10097/1636=24...(6) QG2 THR 18 - HG2 PRO 57 far 5 100 5 - 7.0-19.9 QB ALA 105 - HG2 PRO 57 far 0 87 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 11020 from cnoeabs.peaks (0.87, 1.78, 27.60 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: QG2 ILE 56 + HG2 PRO 57 OK 99 99 100 100 2.7-4.6 10621=69, 8251/2.3=42...(32) QD1 LEU 64 + HG2 PRO 57 OK 96 96 100 100 3.0-5.4 2.1/8267=81, ~11012=54...(38) QD1 LEU 97 - HG2 PRO 57 far 10 98 10 - 4.9-11.2 QD1 ILE 101 - HG2 PRO 57 far 5 93 5 - 5.4-9.2 QG2 ILE 101 - HG2 PRO 57 far 0 97 0 - 5.7-11.7 QD2 LEU 97 - HG2 PRO 57 far 0 71 0 - 6.3-11.4 QG2 ILE 136 - HG2 PRO 57 far 0 97 0 - 9.3-12.2 HB3 LEU 42 - HG2 PRO 57 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 11021 from cnoeabs.peaks (1.62, 2.38, 32.38 ppm; 6.19 A): 8 out of 18 assignments used, quality = 1.00: HB3 LEU 64 + HG2 MET 59 OK 99 99 100 100 1.4-5.0 ~10988=62, ~10409=58...(47) HB3 LEU 64 + HG3 MET 59 OK 98 98 100 100 1.6-5.8 ~10988=62, ~10409=58...(50) HB2 LEU 97 + HG2 MET 59 OK 89 89 100 100 1.8-6.6 ~9129=63, ~9129=62...(51) HB2 LEU 97 + HG3 MET 59 OK 87 87 100 100 2.5-6.3 ~9129=63, ~9129=62...(50) HG LEU 108 + HG2 MET 59 OK 78 92 85 100 4.1-9.4 ~10170=58, ~10408=48...(26) HB2 PRO 57 + HG2 MET 59 OK 57 65 95 91 3.5-9.5 ~1636=22, ~1540=18...(20) HG LEU 108 + HG3 MET 59 OK 54 90 60 100 3.5-11.1 ~10170=58, ~10408=48...(22) HB2 PRO 57 + HG3 MET 59 OK 53 64 95 88 2.6-10.3 ~1636=22, ~1540=18...(19) HD2 LYS 24 - HG2 MET 59 far 15 99 15 - 4.9-16.9 HD2 LYS 24 - HG3 MET 59 far 10 98 10 - 4.8-18.0 HD3 LYS 93 - HG3 MET 59 far 6 61 10 - 3.6-16.0 HD2 LYS 61 - HG3 MET 59 far 6 58 10 - 7.4-10.8 HD3 LYS 93 - HG2 MET 59 far 3 63 5 - 3.9-15.2 HD3 LYS 61 - HG3 MET 59 far 3 58 5 - 6.7-11.2 HD2 LYS 61 - HG2 MET 59 far 0 60 0 - 8.1-11.0 HD3 LYS 61 - HG2 MET 59 far 0 60 0 - 8.3-11.4 HB2 LYS 114 - HG3 MET 59 far 0 61 0 - 9.4-16.1 HB3 LEU 26 - HG3 MET 59 far 0 93 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 11023 from cnoeabs.peaks (1.98, 4.17, 53.78 ppm; 4.96 A): 3 out of 7 assignments used, quality = 1.00: HB VAL 63 + HA LEU 64 OK 98 99 100 100 5.4-6.2 1797/3.0=64, 2.1/9831=59...(16) QE MET 59 + HA LEU 64 OK 91 99 95 96 1.6-6.8 10409/1841=69...(15) HB ILE 56 + HA LEU 64 OK 29 65 45 99 5.8-9.2 ~11010=46, ~10622=43...(23) HB2 GLN 111 - HA LEU 64 far 0 92 0 - 6.9-8.7 QE MET 11 - HA LEU 64 far 0 83 0 - 7.1-12.4 HB3 MET 11 - HA LEU 64 far 0 83 0 - 7.8-16.7 HB2 LYS 61 - HA LEU 64 far 0 71 0 - 9.5-11.3 Violated in 5 structures by 0.02 A. Peak 11026 from cnoeabs.peaks (-1.13, 0.93, 18.02 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 91 OK 100 100 100 100 3.0-4.2 11029/2989=78...(31) Violated in 2 structures by 0.02 A. Peak 11027 from cnoeabs.peaks (-1.12, 1.42, 27.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG12 ILE 91 OK 100 100 100 100 2.0-3.6 11029/2.1=95...(24) Violated in 0 structures by 0.00 A. Peak 11028 from cnoeabs.peaks (-1.12, 1.05, 27.10 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 91 OK 100 100 100 100 1.8-3.4 8809=97, 11029/2.1=88...(23) Violated in 0 structures by 0.00 A. Peak 11029 from cnoeabs.peaks (-1.12, 0.32, 10.52 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 91 OK 100 100 100 100 1.9-3.3 8812=84, 11036/8593=44...(30) Violated in 7 structures by 0.05 A. Peak 11030 from cnoeabs.peaks (0.12, 0.93, 18.02 ppm; 6.65 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QG2 ILE 91 OK 99 99 100 100 3.2-4.5 8586/3.3=98...(39) Violated in 0 structures by 0.00 A. Peak 11031 from cnoeabs.peaks (0.77, 1.42, 27.10 ppm; 3.58 A): 4 out of 10 assignments used, quality = 0.96: QG2 VAL 73 + HG12 ILE 91 OK 86 90 95 100 2.0-5.2 8593/2.1=69, ~8586=37...(33) QD2 LEU 72 + HG12 ILE 91 OK 54 97 55 100 4.2-7.3 8542/2.1=66, ~8541=39...(42) QD1 LEU 108 + HG12 ILE 91 OK 27 71 40 95 3.3-6.4 9028/10100=24...(33) QD1 LEU 72 + HG12 ILE 91 OK 23 93 25 100 4.0-6.6 8541/2.1=60, ~8542=40...(36) QD2 LEU 95 - HG12 ILE 91 far 15 99 15 - 4.3-8.7 QD1 LEU 79 - HG12 ILE 91 far 0 97 0 - 5.2-9.2 QG2 THR 74 - HG12 ILE 91 far 0 96 0 - 7.2-10.0 QD1 ILE 136 - HG12 ILE 91 far 0 92 0 - 9.4-12.6 QD2 LEU 126 - HG12 ILE 91 far 0 85 0 - 9.6-12.0 QG1 VAL 80 - HG12 ILE 91 far 0 71 0 - 10.0-11.5 Violated in 6 structures by 0.05 A. Peak 11032 from cnoeabs.peaks (0.77, 1.05, 27.10 ppm; 3.61 A): 4 out of 10 assignments used, quality = 0.98: QG2 VAL 73 + HG13 ILE 91 OK 90 90 100 100 1.5-4.8 8593/2.1=70, ~8586=38...(34) QD2 LEU 72 + HG13 ILE 91 OK 63 97 65 100 4.1-6.9 8542/2.1=67, ~8541=40...(42) QD1 LEU 72 + HG13 ILE 91 OK 28 93 30 100 4.3-6.4 8541/2.1=61, ~8542=40...(39) QD1 LEU 108 + HG13 ILE 91 OK 27 71 40 94 3.7-7.1 10173/1.8=19...(31) QD2 LEU 95 - HG13 ILE 91 far 15 99 15 - 4.0-8.7 QD1 LEU 79 - HG13 ILE 91 far 15 97 15 - 4.2-8.2 QG2 THR 74 - HG13 ILE 91 far 0 96 0 - 5.8-9.3 QD1 ILE 136 - HG13 ILE 91 far 0 92 0 - 8.2-11.6 QD2 LEU 126 - HG13 ILE 91 far 0 85 0 - 8.3-11.2 QG1 VAL 80 - HG13 ILE 91 far 0 71 0 - 9.2-11.5 Violated in 2 structures by 0.04 A. Peak 11033 from cnoeabs.peaks (0.10, 1.05, 27.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + HG13 ILE 91 OK 100 100 100 100 2.7-6.3 ~8593=100, 8586/2.1=100...(31) Violated in 0 structures by 0.00 A. Peak 11034 from cnoeabs.peaks (4.17, 3.19, 65.90 ppm; 5.18 A): 3 out of 7 assignments used, quality = 1.00: * HG1 THR 74 + HA VAL 73 OK 100 100 100 100 5.0-6.3 8610/3.6=94, 8572/3.0=85...(24) HA TRP 88 + HA VAL 73 OK 100 100 100 100 4.3-6.1 8976/10639=65...(16) HA LYS 76 + HA VAL 73 OK 90 90 100 100 5.5-6.3 3.0/6802=83, 2.9/2164=82...(22) HA LEU 126 - HA VAL 73 far 0 85 0 - 7.8-12.1 HA GLU 120 - HA VAL 73 far 0 100 0 - 8.9-11.9 HA PHE 67 - HA VAL 73 far 0 68 0 - 9.7-11.5 HA CYS 121 - HA VAL 73 far 0 87 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 11035 from cnoeabs.peaks (-1.12, 3.19, 65.90 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA VAL 73 OK 100 100 100 100 2.7-4.1 2.1/8804=97...(38) Violated in 0 structures by 0.00 A. Peak 11036 from cnoeabs.peaks (-1.12, 0.76, 23.82 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 VAL 73 OK 100 100 100 100 1.5-3.7 2.1/8594=72...(43) Violated in 4 structures by 0.02 A. Peak 11037 from cnoeabs.peaks (0.41, 3.40, 66.33 ppm; 6.16 A): 2 out of 2 assignments used, quality = 0.96: QG2 VAL 82 + HA THR 74 OK 95 95 100 100 3.6-5.0 8585/8604=88...(14) QD2 LEU 132 + HA THR 74 OK 23 97 30 81 6.5-9.0 9598/8604=63...(3) Violated in 0 structures by 0.00 A. Peak 11038 from cnoeabs.peaks (1.05, 3.19, 65.90 ppm; 6.26 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 91 + HA VAL 73 OK 100 100 100 100 2.1-5.2 2.1/8582=100...(40) QD2 LEU 26 - HA VAL 73 far 0 76 0 - 8.0-14.3 HB2 LEU 116 - HA VAL 73 far 0 90 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 11039 from cnoeabs.peaks (1.37, 3.19, 65.90 ppm; 5.45 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 2.7-4.9 2.1/8583=100...(36) HD3 LYS 76 + HA VAL 73 OK 65 65 100 100 1.4-5.4 3.5/2164=80, 3.5/2165=53...(22) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 7.7-8.8 HB2 ARG 109 - HA VAL 73 far 0 99 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 11040 from cnoeabs.peaks (0.95, 3.19, 65.90 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.93: QG2 ILE 91 + HA VAL 73 OK 76 76 100 100 2.2-3.8 3.3/8582=100...(43) HB2 LEU 108 + HA VAL 73 OK 71 81 90 98 6.4-10.7 8588/2174=42...(19) QD1 LEU 29 - HA VAL 73 far 10 96 10 - 7.8-13.4 Violated in 0 structures by 0.00 A. Peak 11041 from cnoeabs.peaks (3.72, 0.85, 16.44 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: HA ILE 136 + QG2 ILE 83 OK 92 92 100 100 1.7-5.1 9693/10017=56...(28) HA THR 107 - QG2 ILE 83 far 0 97 0 - 7.7-9.4 HA LEU 108 - QG2 ILE 83 far 0 100 0 - 7.9-9.1 Violated in 3 structures by 0.10 A. Peak 11042 from cnoeabs.peaks (1.66, 0.85, 16.44 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.93: HG13 ILE 136 + QG2 ILE 83 OK 93 99 95 100 2.6-6.2 10023/2541=65...(31) HB2 ARG 145 - QG2 ILE 83 far 15 99 15 - 4.5-15.4 HG2 ARG 140 - QG2 ILE 83 poor 15 99 25 60 4.1-8.9 4596/10658=23, 11015=13...(12) HG3 ARG 141 - QG2 ILE 83 far 0 81 0 - 7.8-12.4 HB2 LEU 95 - QG2 ILE 83 far 0 100 0 - 8.7-17.1 HB2 LYS 114 - QG2 ILE 83 far 0 97 0 - 9.2-12.1 HG2 ARG 89 - QG2 ILE 83 far 0 100 0 - 9.4-13.9 HG LEU 97 - QG2 ILE 83 far 0 78 0 - 9.9-14.9 Violated in 8 structures by 0.29 A. Peak 11043 from cnoeabs.peaks (1.39, 0.85, 16.44 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.90: HB2 ARG 109 + QG2 ILE 83 OK 90 93 100 96 2.4-4.4 10005/2541=28, ~11118=27...(23) HG2 LYS 86 - QG2 ILE 83 far 10 100 10 - 4.8-6.4 HG LEU 132 - QG2 ILE 83 far 9 89 10 - 4.7-7.5 HB VAL 82 - QG2 ILE 83 far 0 76 0 - 5.4-5.8 HD2 LYS 114 - QG2 ILE 83 far 0 95 0 - 7.1-12.5 Violated in 5 structures by 0.07 A. Peak 11044 from cnoeabs.peaks (2.00, 0.88, 16.73 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.95: QE MET 113 + QG2 ILE 136 OK 95 96 100 100 2.2-5.3 9331/4617=82, 9332=71...(23) HB2 GLN 111 - QG2 ILE 136 far 0 99 0 - 7.3-9.0 HB2 GLU 142 - QG2 ILE 136 far 0 83 0 - 7.5-9.4 QE MET 59 - QG2 ILE 136 far 0 92 0 - 8.1-11.6 HG3 PRO 52 - QG2 ILE 136 far 0 100 0 - 8.4-14.4 Violated in 9 structures by 0.33 A. Peak 11045 from cnoeabs.peaks (0.66, 1.99, 15.64 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.53: QD1 ILE 83 + QE MET 113 OK 53 89 65 91 1.8-5.9 10004/9329=55...(17) QD1 LEU 126 - QE MET 113 poor 17 83 20 - 4.5-10.3 HB3 LEU 116 - QE MET 113 poor 7 81 30 28 3.0-7.9 4.5/10190=21, 3.1/9333=5 QD2 LEU 66 - QE MET 113 far 0 97 0 - 6.0-9.2 QD2 LEU 64 - QE MET 113 far 0 68 0 - 6.2-9.2 QD2 LEU 39 - QE MET 113 far 0 97 0 - 7.1-12.7 Violated in 9 structures by 0.80 A. Peak 11046 from cnoeabs.peaks (2.20, 2.00, 16.64 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.92: HB3 PRO 12 + QE MET 11 OK 92 93 100 99 3.4-4.7 3.0/8017=58, 3.0/8016=45...(19) HB2 GLU 28 - QE MET 11 far 5 90 5 - 4.2-20.5 HG2 GLU 28 - QE MET 11 far 4 85 5 - 4.6-21.6 HB3 PRO 57 - QE MET 11 far 0 85 0 - 5.5-14.4 Violated in 13 structures by 0.24 A. Peak 11047 from cnoeabs.peaks (8.43, 4.33, 63.12 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: H LYS 61 - HA PRO 12 poor 9 99 30 30 1.7-14.3 3.0/73=11, ~89=8, ~90=5...(5) H GLY 15 - HA PRO 12 far 3 63 5 - 4.5-9.6 H GLY 31 - HA PRO 12 far 0 57 0 - 9.9-28.6 Violated in 15 structures by 2.12 A. Peak 11048 from cnoeabs.peaks (7.29, 1.76, 31.89 ppm; 5.36 A): 1 out of 6 assignments used, quality = 0.99: HZ2 TRP 17 + HB2 PRO 12 OK 99 99 100 100 2.3-6.3 9771/1.8=81...(13) H ASP 30 - HB2 PRO 12 far 0 89 0 - 6.9-27.4 QE PHE 106 - HB2 PRO 12 far 0 98 0 - 7.9-24.4 H ARG 35 - HB2 PRO 12 far 0 83 0 - 8.8-30.1 H PHE 67 - HB2 PRO 12 far 0 100 0 - 9.1-23.8 QD TYR 115 - HB2 PRO 12 far 0 92 0 - 9.3-20.2 Violated in 1 structures by 0.05 A. Peak 11049 from cnoeabs.peaks (7.28, 4.33, 63.12 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HZ2 TRP 17 + HA PRO 12 OK 100 100 100 100 1.9-7.5 11048/2.3=92...(11) QE PHE 106 - HA PRO 12 far 5 100 5 - 8.1-24.9 H ASP 30 - HA PRO 12 far 0 65 0 - 9.1-26.5 Violated in 1 structures by 0.03 A. Peak 11051 from cnoeabs.peaks (2.43, 1.92, 27.30 ppm; 4.18 A): 4 out of 14 assignments used, quality = 1.00: HG2 MET 11 + HG2 PRO 12 OK 94 94 100 100 3.8-5.4 8014/2.3=56, 3.9/8019=55...(30) HG2 MET 11 + HG3 PRO 12 OK 75 94 80 100 3.4-6.5 8014/2.3=56, ~8015=38...(30) HG3 GLN 47 + HG2 PRO 52 OK 47 84 60 94 3.3-7.0 ~10678=30, ~10475=28...(17) HG2 GLN 47 + HG2 PRO 52 OK 39 84 50 94 3.9-7.1 ~10678=30, ~10475=28...(17) QE MET 46 - HG2 PRO 52 poor 16 78 20 - 5.2-8.9 HG3 GLU 28 - HG2 PRO 12 far 3 65 5 - 4.8-25.4 HG3 GLU 28 - HG3 PRO 12 far 3 65 5 - 5.1-27.0 HG3 GLN 25 - HG3 PRO 12 far 0 68 0 - 6.3-19.3 HG3 GLN 25 - HG2 PRO 12 far 0 68 0 - 7.4-17.8 HB3 PRO 118 - HG13 ILE 83 far 0 68 0 - 8.7-15.4 HG3 GLN 133 - HG13 ILE 83 far 0 70 0 - 8.9-12.4 HG2 MET 68 - HG3 PRO 12 far 0 100 0 - 9.2-26.1 QE MET 46 - HG13 ILE 83 far 0 67 0 - 9.4-12.8 HG3 GLU 131 - HG13 ILE 83 far 0 62 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 11052 from cnoeabs.peaks (2.67, 4.33, 63.12 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.87: HB3 ASP 13 + HA PRO 12 OK 87 89 100 99 3.9-5.1 3.8/6003=79...(7) HB3 ASP 16 - HA PRO 12 far 3 60 5 - 5.8-12.5 Violated in 10 structures by 0.17 A. Peak 11054 from cnoeabs.peaks (7.87, 2.93, 30.32 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 11057 from cnoeabs.peaks (1.99, 2.99, 30.32 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 63 - HB3 HIS 14 far 10 100 10 - 5.1-12.5 QE MET 59 - HB3 HIS 14 far 5 100 5 - 6.1-15.1 HB3 MET 11 - HB3 HIS 14 far 3 65 5 - 3.9-12.4 QE MET 11 - HB3 HIS 14 lone 2 94 30 6 1.8-9.8 44/1668=2, ~8447=2, 8016/9853=1 Violated in 16 structures by 1.53 A. Peak 11058 from cnoeabs.peaks (8.44, 2.93, 30.32 ppm; 6.74 A): 2 out of 2 assignments used, quality = 0.84: H GLY 15 + HB2 HIS 14 OK 78 78 100 100 2.1-4.6 4.2=100 H LYS 61 + HB2 HIS 14 OK 28 95 35 83 2.8-13.0 10579/8287=50, ~9854=28...(6) Violated in 0 structures by 0.00 A. Peak 11060 from cnoeabs.peaks (6.90, 7.22, 119.63 ppm; 3.39 A): 0 out of 7 assignments used, quality = 0.00: HE21 GLN 25 - HE3 TRP 17 far 10 99 10 - 3.1-17.4 HE21 GLN 22 - HE3 TRP 17 far 5 100 5 - 4.5-21.6 HZ PHE 23 - HE3 TRP 17 far 0 81 0 - 5.3-22.7 H LEU 29 - HE3 TRP 17 far 0 98 0 - 5.9-22.8 HD2 HIS 14 - HE3 TRP 17 far 0 100 0 - 6.0-13.5 HE21 GLN 111 - HE3 TRP 88 far 0 31 0 - 6.9-14.1 HE21 GLN 111 - HE3 TRP 17 far 0 90 0 - 9.5-24.1 Violated in 19 structures by 3.83 A. Peak 11061 from cnoeabs.peaks (4.16, 7.20, 120.15 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.97: HA TRP 88 + HE3 TRP 88 OK 97 97 100 100 1.3-3.1 2822=96, 8976/8998=61...(16) HA LEU 64 - HE3 TRP 17 far 4 35 10 - 4.4-19.2 HG1 THR 74 - HE3 TRP 88 far 0 97 0 - 7.7-11.0 HA LEU 64 - HE3 TRP 88 far 0 97 0 - 8.5-10.8 HA LYS 76 - HE3 TRP 88 far 0 99 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 11062 from cnoeabs.peaks (2.38, 7.20, 120.15 ppm; 5.42 A): 1 out of 7 assignments used, quality = 0.99: HB ILE 91 + HE3 TRP 88 OK 99 99 100 100 1.6-2.6 2.1/8998=98, 3.2/8993=85...(24) HG2 GLN 25 - HE3 TRP 17 far 4 38 10 - 2.9-20.4 HG3 GLN 25 - HE3 TRP 17 far 1 27 5 - 3.8-21.0 HG3 MET 59 - HE3 TRP 88 far 0 99 0 - 6.9-12.8 HG2 MET 59 - HE3 TRP 88 far 0 100 0 - 7.0-11.5 HG2 MET 59 - HE3 TRP 17 far 0 39 0 - 7.1-20.1 HG3 MET 59 - HE3 TRP 17 far 0 38 0 - 7.8-20.4 Violated in 0 structures by 0.00 A. Peak 11063 from cnoeabs.peaks (1.16, 7.20, 120.15 ppm; 5.21 A): 4 out of 12 assignments used, quality = 1.00: QG2 THR 92 + HE3 TRP 88 OK 99 99 100 100 2.8-4.7 10086=78, 7076/9004=73...(20) QD1 LEU 69 + HE3 TRP 88 OK 99 99 100 100 1.8-5.8 8458/2.5=93...(18) HB2 LEU 72 + HE3 TRP 88 OK 88 99 95 93 4.7-7.3 8537/8993=61...(13) HB3 LEU 108 + HE3 TRP 88 OK 68 68 100 100 2.5-6.2 3.2/10226=82...(15) HG2 LYS 76 - HE3 TRP 88 poor 20 100 20 - 5.9-7.7 QG2 THR 18 - HE3 TRP 17 poor 16 27 60 - 2.5-8.3 HG LEU 64 - HE3 TRP 88 far 4 78 5 - 6.7-11.9 HG LEU 64 - HE3 TRP 17 far 0 26 0 - 6.8-21.4 QD1 LEU 26 - HE3 TRP 88 far 0 85 0 - 7.0-12.8 QG2 THR 92 - HE3 TRP 17 far 0 38 0 - 8.0-22.3 QD1 LEU 26 - HE3 TRP 17 far 0 29 0 - 8.6-19.5 QD1 LEU 69 - HE3 TRP 17 far 0 38 0 - 9.1-22.8 Violated in 0 structures by 0.00 A. Peak 11064 from cnoeabs.peaks (0.76, 7.20, 120.15 ppm; 4.65 A): 7 out of 13 assignments used, quality = 1.00: QG2 VAL 73 + HE3 TRP 88 OK 100 100 100 100 2.0-3.8 8555/2.5=88...(23) QD1 LEU 108 + HE3 TRP 88 OK 97 97 100 100 2.3-4.0 2.1/10226=84...(28) QD2 LEU 108 + HE3 TRP 88 OK 65 65 100 100 1.8-4.8 2.1/9914=68, 10226=52...(28) QD2 LEU 72 + HE3 TRP 88 OK 64 100 70 92 4.9-7.7 8542/8993=65...(16) QD1 LEU 79 + HE3 TRP 88 OK 50 73 75 92 4.1-8.0 9935/2.5=42, 8721/4.3=41...(10) QD2 LEU 95 + HE3 TRP 88 OK 30 83 70 53 3.7-8.3 9012/9004=15...(14) QD1 LEU 72 + HE3 TRP 88 OK 22 100 25 89 5.6-7.7 8541/8993=64...(14) QD2 LEU 95 - HE3 TRP 17 far 0 28 0 - 6.6-21.5 QG2 THR 74 - HE3 TRP 88 far 0 68 0 - 7.4-10.2 QD1 ILE 136 - HE3 TRP 88 far 0 100 0 - 7.4-10.7 QD1 LEU 108 - HE3 TRP 17 far 0 35 0 - 8.7-21.0 QD2 LEU 108 - HE3 TRP 17 far 0 20 0 - 9.3-22.7 QD2 LEU 72 - HE3 TRP 17 far 0 39 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 11065 from cnoeabs.peaks (0.92, 7.20, 120.15 ppm; 4.83 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 91 + HE3 TRP 88 OK 99 99 100 100 2.1-3.3 8998=97, 8999/2.5=90...(28) HB2 LEU 108 + HE3 TRP 88 OK 99 99 100 100 1.9-5.9 3.2/10226=74...(19) QG2 VAL 63 - HE3 TRP 17 far 6 38 15 - 2.9-15.0 QG1 VAL 63 - HE3 TRP 17 far 5 33 15 - 1.6-13.9 QD2 LEU 29 - HE3 TRP 17 far 4 38 10 - 4.7-20.4 HB2 LEU 64 - HE3 TRP 17 far 0 39 0 - 6.7-19.2 QD2 LEU 29 - HE3 TRP 88 far 0 99 0 - 7.5-14.6 HB2 LEU 64 - HE3 TRP 88 far 0 100 0 - 7.8-10.3 QG2 VAL 63 - HE3 TRP 88 far 0 99 0 - 9.3-12.6 QG2 VAL 80 - HE3 TRP 88 far 0 65 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 11066 from cnoeabs.peaks (1.07, 7.20, 120.15 ppm; 5.78 A): 1 out of 4 assignments used, quality = 0.68: HG13 ILE 91 + HE3 TRP 88 OK 68 68 100 100 1.7-4.5 2.1/8993=99, 3.2/8998=95...(20) QD2 LEU 26 - HE3 TRP 88 far 5 100 5 - 6.6-12.4 QD2 LEU 26 - HE3 TRP 17 far 2 39 5 - 6.5-17.4 HG2 ARG 35 - HE3 TRP 17 far 0 39 0 - 9.4-25.5 Violated in 0 structures by 0.00 A. Peak 11067 from cnoeabs.peaks (1.16, 6.53, 121.14 ppm; 5.69 A): 4 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HZ3 TRP 88 OK 99 100 100 99 4.4-6.0 10086/2.5=85...(11) QD1 LEU 69 + HZ3 TRP 88 OK 97 97 100 100 1.6-4.5 8458=95, 9888/2.4=89...(15) HB2 LEU 72 + HZ3 TRP 88 OK 93 97 100 96 4.0-6.6 8536/8999=58...(14) HG2 LYS 76 + HZ3 TRP 88 OK 51 99 55 95 5.2-8.1 8979/8995=74...(6) HG LEU 64 - HZ3 TRP 88 lone 7 87 65 12 6.3-11.8 1834/10547=9, 4781/2.5=1 QD1 LEU 26 - HZ3 TRP 88 far 4 76 5 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 11068 from cnoeabs.peaks (7.21, 7.00, 124.28 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: HE3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 QD TYR 27 - HH2 TRP 17 far 0 95 0 - 8.6-22.7 Violated in 0 structures by 0.00 A. Peak 11069 from cnoeabs.peaks (7.45, 1.97, 31.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.96: H LEU 126 + HB3 ARG 124 OK 96 96 100 100 2.8-4.6 11083/1.8=93...(16) Violated in 0 structures by 0.00 A. Peak 11070 from cnoeabs.peaks (0.78, 1.66, 26.40 ppm; 3.53 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 126 + HG2 ARG 124 OK 99 99 100 100 1.5-3.3 2.1/11071=54...(43) QG2 THR 74 + HG2 ARG 124 OK 72 100 80 90 1.5-6.4 10677/1.8=26...(16) QG2 VAL 73 - HG2 ARG 124 far 0 63 0 - 5.1-9.3 QD1 LEU 72 - HG2 ARG 124 far 0 68 0 - 5.9-9.9 QD2 LEU 72 - HG2 ARG 124 far 0 78 0 - 6.3-9.7 QD1 LEU 79 - HG2 ARG 124 far 0 100 0 - 6.5-9.3 QD2 LEU 95 - HG2 ARG 124 far 0 99 0 - 7.8-13.8 QG1 VAL 80 - HG2 ARG 124 far 0 95 0 - 8.7-12.9 QD1 ILE 136 - HG2 ARG 124 far 0 65 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 11071 from cnoeabs.peaks (0.64, 1.66, 26.40 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 1.7-3.6 10676/1.8=77...(45) QD2 LEU 79 - HG2 ARG 124 far 12 83 15 - 4.5-9.1 QD2 LEU 66 - HG2 ARG 124 far 0 60 0 - 6.2-12.0 QD2 LEU 39 - HG2 ARG 124 far 0 63 0 - 6.3-11.1 QD2 LEU 64 - HG2 ARG 124 far 0 99 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 11072 from cnoeabs.peaks (0.64, 1.58, 26.40 ppm; 4.08 A): 1 out of 13 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 2.5-5.0 10257/1.8=83...(42) QD2 LEU 79 - HG3 ARG 124 far 4 76 5 - 5.4-10.3 QD2 LEU 79 - HG2 ARG 109 far 2 33 5 - 4.4-9.5 QD2 LEU 79 - HG3 ARG 109 far 0 48 0 - 5.7-8.9 QD2 LEU 39 - HG3 ARG 124 far 0 71 0 - 5.7-11.8 QD2 LEU 66 - HG3 ARG 124 far 0 68 0 - 6.3-12.9 QD2 LEU 64 - HG3 ARG 109 far 0 66 0 - 6.6-9.3 QD2 LEU 64 - HG2 ARG 109 far 0 47 0 - 7.3-9.5 QD1 LEU 126 - HG2 ARG 109 far 0 51 0 - 8.9-14.6 QD1 LEU 126 - HG3 ARG 109 far 0 71 0 - 9.3-14.5 QD2 LEU 66 - HG2 ARG 109 far 0 29 0 - 9.9-12.5 QD2 LEU 66 - HG3 ARG 109 far 0 42 0 - 9.9-12.8 QD2 LEU 64 - HG3 ARG 124 far 0 97 0 - 9.9-15.4 Violated in 10 structures by 0.25 A. Peak 11073 from cnoeabs.peaks (0.80, 1.58, 26.40 ppm; 3.70 A): 2 out of 17 assignments used, quality = 1.00: QD2 LEU 126 + HG3 ARG 124 OK 99 99 100 100 1.7-3.9 2.1/10676=62, ~10257=44...(40) QG2 THR 74 + HG3 ARG 124 OK 66 95 75 92 2.1-7.2 11070/1.8=29...(18) QD1 LEU 79 - HG2 ARG 109 far 4 43 10 - 3.1-7.6 QD1 LEU 79 - HG3 ARG 109 far 3 61 5 - 4.1-7.2 QD1 LEU 95 - HG3 ARG 109 far 3 53 5 - 5.1-12.5 QG1 VAL 80 - HG2 ARG 109 far 0 52 0 - 6.0-10.0 HG LEU 42 - HG3 ARG 124 far 0 85 0 - 6.6-14.1 QD1 LEU 95 - HG2 ARG 109 far 0 37 0 - 6.6-11.9 QD1 LEU 79 - HG3 ARG 124 far 0 92 0 - 6.7-10.7 QG1 VAL 80 - HG3 ARG 109 far 0 73 0 - 6.8-9.7 QD2 LEU 95 - HG3 ARG 109 far 0 55 0 - 7.7-14.5 QG1 VAL 80 - HG3 ARG 124 far 0 100 0 - 8.5-13.8 QD2 LEU 95 - HG3 ARG 124 far 0 85 0 - 8.7-13.9 QD2 LEU 95 - HG2 ARG 109 far 0 38 0 - 8.9-13.6 QG2 THR 74 - HG2 ARG 109 far 0 45 0 - 9.2-14.8 QG2 THR 74 - HG3 ARG 109 far 0 64 0 - 10.0-13.9 QD1 LEU 95 - HG3 ARG 124 far 0 83 0 - 10.0-15.1 Violated in 1 structures by 0.01 A. Peak 11074 from cnoeabs.peaks (1.46, 3.30, 41.21 ppm; 4.82 A): 2 out of 5 assignments used, quality = 0.73: HG LEU 126 + HD2 ARG 124 OK 65 100 65 100 4.6-7.2 2.1/10254=87...(36) HB3 LYS 123 + HD2 ARG 124 OK 24 99 35 69 4.9-8.2 4.2/7555=39...(4) HB3 LEU 66 - HD2 ARG 124 far 0 99 0 - 6.7-13.3 HB3 LEU 29 - HD2 ARG 124 far 0 60 0 - 9.4-18.4 HB2 LYS 76 - HD2 ARG 124 far 0 100 0 - 9.6-15.3 Violated in 16 structures by 0.66 A. Peak 11075 from cnoeabs.peaks (1.47, 3.22, 41.21 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.93: HG LEU 126 + HD3 ARG 124 OK 90 100 90 100 3.2-6.8 2.1/9480=89, ~10254=72...(33) HB3 LYS 123 + HD3 ARG 124 OK 28 89 45 70 4.8-7.4 10671/4202=39...(5) HB3 LEU 66 - HD3 ARG 124 far 0 89 0 - 7.1-14.0 HB3 LEU 29 - HD3 ARG 124 far 0 85 0 - 9.9-17.6 Violated in 9 structures by 0.26 A. Peak 11076 from cnoeabs.peaks (4.25, 1.84, 41.41 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.71: HA3 GLY 78 + HB3 LEU 126 OK 71 71 100 100 1.6-5.5 10680/1.8=83, ~10256=83...(18) HA PRO 118 - HB3 LEU 126 far 3 68 5 - 6.7-11.2 Violated in 0 structures by 0.00 A. Peak 11077 from cnoeabs.peaks (4.26, 1.57, 41.41 ppm; 5.94 A): 2 out of 6 assignments used, quality = 0.86: HA3 GLY 78 + HB2 LEU 126 OK 83 83 100 100 1.7-5.0 10253/3.1=86, ~10256=81...(17) HA3 GLY 78 + HB3 LEU 79 OK 20 34 100 60 4.5-6.3 10253/4300=19...(8) HA PRO 118 - HB3 LEU 79 lone 1 33 90 2 3.5-8.5 HA PRO 118 - HB2 LEU 126 lone 0 81 25 2 6.3-10.7 HA ALA 135 - HB3 LEU 79 far 0 48 0 - 8.7-11.7 HA LEU 95 - HB3 LEU 79 far 0 42 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 11078 from cnoeabs.peaks (3.32, 0.64, 24.26 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.92: HD2 ARG 124 + QD1 LEU 126 OK 92 92 100 100 3.3-5.1 1.8/9480=89...(31) HD3 ARG 109 - QD1 LEU 126 far 0 96 0 - 7.6-13.0 HB3 PHE 38 - QD1 LEU 126 far 0 99 0 - 8.3-15.2 HB2 TRP 88 - QD1 LEU 126 far 0 93 0 - 9.5-13.1 Violated in 3 structures by 0.02 A. Peak 11079 from cnoeabs.peaks (3.19, 0.64, 24.26 ppm; 5.68 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 73 + QD1 LEU 126 OK 100 100 100 100 4.4-6.5 3.2/10249=92...(19) HD3 ARG 124 + QD1 LEU 126 OK 65 65 100 100 2.2-4.6 1.8/10254=100...(29) HB3 TYR 117 - QD1 LEU 126 far 6 63 10 - 6.1-12.8 Violated in 0 structures by 0.00 A. Peak 11081 from cnoeabs.peaks (1.97, 1.46, 27.00 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 2.6-5.2 9495/2.1=81, ~9482=40...(47) HB3 GLU 75 - HG LEU 126 far 5 100 5 - 4.9-11.2 QE MET 113 - HG LEU 126 far 0 83 0 - 6.2-12.4 Violated in 4 structures by 0.08 A. Peak 11085 from cnoeabs.peaks (7.85, 4.73, 54.64 ppm; 6.16 A): 1 out of 2 assignments used, quality = 0.94: H TYR 119 + HA LEU 116 OK 94 100 100 94 3.4-5.2 9419/3.0=49, 9419/3.9=42...(9) H PHE 38 - HA LEU 116 far 0 85 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 11086 from cnoeabs.peaks (0.53, 1.04, 44.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 42 + HB2 LEU 116 OK 93 93 100 100 1.9-4.7 9391/3.2=100, ~9392=94...(32) Violated in 0 structures by 0.00 A. Peak 11087 from cnoeabs.peaks (6.32, 1.01, 24.27 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + QD2 LEU 116 OK 99 100 100 99 2.3-4.9 2.7/11093=54...(17) Violated in 6 structures by 0.13 A. Peak 11089 from cnoeabs.peaks (1.73, 1.01, 24.27 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 116 OK 100 100 100 100 1.9-4.4 2.9/11090=77, ~9393=70...(39) HB3 LEU 95 - QD2 LEU 116 far 0 71 0 - 6.5-12.5 HB2 ARG 49 - QD2 LEU 116 far 0 95 0 - 7.8-11.3 HD2 LYS 36 - QD2 LEU 116 far 0 100 0 - 9.1-13.0 HB3 ARG 109 - QD2 LEU 116 far 0 99 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 11090 from cnoeabs.peaks (1.56, 1.01, 24.27 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 66 + QD2 LEU 116 OK 99 99 100 100 1.5-4.2 ~10690=50, 2.9/11089=49...(42) HG3 ARG 124 - QD2 LEU 116 far 9 95 10 - 4.8-10.5 HB3 LEU 79 - QD2 LEU 116 far 0 93 0 - 6.8-10.2 HG3 ARG 55 - QD2 LEU 116 far 0 87 0 - 8.6-12.5 HB2 LEU 126 - QD2 LEU 116 far 0 100 0 - 8.7-12.4 HG2 ARG 55 - QD2 LEU 116 far 0 83 0 - 9.0-13.3 HG2 ARG 109 - QD2 LEU 116 far 0 100 0 - 9.9-13.1 Violated in 1 structures by 0.01 A. Peak 11091 from cnoeabs.peaks (3.24, 0.99, 27.97 ppm; 5.30 A): 3 out of 5 assignments used, quality = 0.96: HB2 TYR 112 + QD1 LEU 116 OK 90 90 100 100 1.9-6.1 2.7/9398=96...(30) HB3 TYR 117 + QD1 LEU 116 OK 48 85 60 95 5.7-7.5 9407/9398=48...(15) HG3 MET 46 + QD1 LEU 116 OK 27 78 35 98 4.9-9.1 ~10232=31, ~10491=23...(28) HD3 ARG 124 - QD1 LEU 116 lone 0 83 35 1 5.1-10.1 HD2 ARG 140 - QD1 LEU 116 far 0 93 0 - 9.9-13.2 Violated in 1 structures by 0.00 A. Peak 11092 from cnoeabs.peaks (0.24, 1.01, 24.27 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.69: QG2 VAL 71 + QD2 LEU 116 OK 69 100 70 98 4.8-7.7 8522/9403=55...(12) Violated in 20 structures by 1.24 A. Peak 11093 from cnoeabs.peaks (2.77, 1.01, 24.27 ppm; 4.48 A): 1 out of 9 assignments used, quality = 0.85: HB3 TYR 119 + QD2 LEU 116 OK 85 96 90 99 2.4-6.9 2.7/11087=76...(15) HE2 LYS 114 - QD2 LEU 116 far 14 97 15 - 4.1-10.5 HB3 PHE 43 - QD2 LEU 116 far 7 73 10 - 4.9-8.4 HG3 GLN 111 - QD2 LEU 116 far 0 97 0 - 6.0-10.5 HB3 ASP 41 - QD2 LEU 116 far 0 60 0 - 6.1-8.3 HB3 ASP 40 - QD2 LEU 116 far 0 90 0 - 6.5-9.6 HG3 MET 113 - QD2 LEU 116 far 0 81 0 - 6.7-9.4 HB2 ASP 41 - QD2 LEU 116 far 0 100 0 - 6.8-8.9 HB2 ASN 54 - QD2 LEU 116 far 0 83 0 - 9.5-12.3 Violated in 6 structures by 0.28 A. Peak 11094 from cnoeabs.peaks (2.42, 1.40, 26.69 ppm; 5.75 A): 7 out of 13 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 100 100 100 100 3.2-5.8 10701/11029=63...(20) QE MET 46 + HG2 ARG 49 OK 66 72 100 91 3.0-6.9 10693/3.0=54...(11) HG2 MET 46 + HG LEU 116 OK 47 63 75 99 4.6-9.3 10232/2.1=39...(25) HB3 PRO 118 + HG2 ARG 49 OK 32 72 45 100 5.2-10.0 ~11511=67, ~10983=62...(31) HG2 MET 46 + HG2 ARG 49 OK 28 38 90 81 5.0-7.8 4.1/8195=53, ~10693=31...(6) HG3 GLN 47 + HG2 ARG 49 OK 27 68 95 42 5.6-7.3 8190/6476=28...(5) HG2 GLN 47 + HG2 ARG 49 OK 22 68 90 36 5.7-7.7 8190/6476=22...(5) HG2 GLN 133 - HG2 ARG 49 far 4 71 5 - 6.7-13.4 HG3 GLN 25 - HG LEU 116 far 0 92 0 - 7.3-16.4 HG3 GLN 133 - HG2 ARG 49 far 0 71 0 - 7.5-14.5 HG2 GLN 25 - HG LEU 116 far 0 60 0 - 8.3-15.9 HB3 PRO 118 - HG LEU 116 far 0 100 0 - 9.1-10.9 HG2 MET 68 - HG LEU 116 far 0 93 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 11095 from cnoeabs.peaks (2.70, 1.40, 26.69 ppm; 6.19 A): 5 out of 12 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 99 99 100 100 2.3-3.5 4.7/7444=85...(28) HB3 MET 46 + HG LEU 116 OK 66 78 85 99 5.1-8.4 4.2/10491=34, ~10232=32...(25) HB3 TYR 70 + HG LEU 116 OK 57 57 100 100 4.2-7.3 ~9373=87, ~9376=85...(20) HB3 MET 46 + HG2 ARG 49 OK 49 49 100 100 4.3-7.0 ~11505=77, ~9802=76...(17) HB3 GLU 120 + HG LEU 116 OK 23 65 65 54 5.1-10.4 ~10697=31, 9374/2.1=15...(4) HB2 PHE 38 - HG LEU 116 poor 17 57 40 73 5.4-12.2 ~9402=34, ~9398=33...(10) HB2 PHE 43 - HG LEU 116 far 5 96 5 - 7.4-10.4 HB3 TYR 115 - HG2 ARG 49 far 3 69 5 - 6.0-12.0 HB3 CYS 121 - HG LEU 116 far 0 97 0 - 8.8-14.2 HB3 CYS 121 - HG2 ARG 49 far 0 66 0 - 9.6-15.0 HB2 PHE 43 - HG2 ARG 49 far 0 65 0 - 9.7-11.9 HB3 GLU 120 - HG2 ARG 49 far 0 40 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 11096 from cnoeabs.peaks (2.97, 1.40, 26.69 ppm; 5.57 A): 1 out of 7 assignments used, quality = 0.90: HB2 TYR 115 + HG LEU 116 OK 90 90 100 100 2.9-5.3 4.7/7444=74, ~10684=73...(30) HE3 LYS 48 - HG2 ARG 49 poor 13 53 50 51 5.3-8.0 ~10751=22, 4.9/665=13...(7) HE2 LYS 48 - HG2 ARG 49 far 9 59 15 - 4.9-8.3 HB2 TYR 115 - HG2 ARG 49 far 3 59 5 - 5.6-11.6 HB3 TYR 27 - HG LEU 116 far 0 100 0 - 7.1-17.0 HB3 PHE 67 - HG LEU 116 far 0 92 0 - 7.6-10.5 HA VAL 71 - HG LEU 116 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 11097 from cnoeabs.peaks (0.36, 3.08, 61.73 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: HG2 LYS 123 + HA TYR 119 OK 92 92 100 100 4.2-7.4 5.0/10307=75...(19) Violated in 1 structures by 0.03 A. Peak 11098 from cnoeabs.peaks (0.40, 3.08, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HG3 LYS 123 + HA TYR 119 OK 96 96 100 100 2.9-7.2 1.8/11097=85...(19) QD2 LEU 132 + HA TYR 119 OK 47 99 100 48 4.8-7.8 10409/2.8=36...(4) Violated in 0 structures by 0.00 A. Peak 11099 from cnoeabs.peaks (4.75, 2.90, 38.04 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: HA TYR 117 + HB2 TYR 119 OK 94 100 100 94 5.3-7.7 8158/11106=71...(10) HA LEU 116 + HB2 TYR 119 OK 74 76 100 98 2.2-5.4 11085/7470=51...(11) HA THR 51 - HB2 TYR 119 far 0 60 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 11100 from cnoeabs.peaks (4.74, 2.78, 38.04 ppm; 6.16 A): 2 out of 2 assignments used, quality = 0.99: HA LEU 116 + HB3 TYR 119 OK 93 95 100 98 2.2-5.2 3.9/11093=81...(7) HA TYR 117 + HB3 TYR 119 OK 82 99 95 87 5.1-7.9 8158/8148=57...(5) Violated in 0 structures by 0.00 A. Peak 11101 from cnoeabs.peaks (1.47, 2.90, 38.04 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.72: HB3 LYS 123 + HB2 TYR 119 OK 72 73 100 99 3.4-7.3 ~11607=60, ~11097=53...(11) HB3 LEU 66 - HB2 TYR 119 poor 15 73 20 - 6.7-10.8 HG LEU 126 - HB2 TYR 119 far 14 96 15 - 7.4-11.0 HG2 LYS 48 - HB2 TYR 119 far 3 65 5 - 7.2-16.6 HG2 LYS 34 - HB2 TYR 119 far 0 73 0 - 9.3-21.8 Violated in 6 structures by 0.09 A. Peak 11102 from cnoeabs.peaks (0.97, 2.90, 38.04 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 116 + HB2 TYR 119 OK 92 92 100 100 3.9-7.9 ~11093=95, ~11087=91...(17) QG2 THR 51 + HB2 TYR 119 OK 34 92 95 39 5.5-9.9 10661/3991=23...(5) HB2 LEU 39 - HB2 TYR 119 far 0 99 0 - 9.2-12.0 HG3 ARG 35 - HB2 TYR 119 far 0 93 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 11103 from cnoeabs.peaks (0.66, 2.90, 38.04 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.97: HB3 LEU 116 + HB2 TYR 119 OK 80 80 100 100 3.3-7.0 ~11093=85, ~11087=79...(12) QD2 LEU 39 + HB2 TYR 119 OK 65 97 75 89 6.0-9.3 11439/11106=65...(7) QD2 LEU 66 + HB2 TYR 119 OK 62 96 90 71 5.3-10.3 11158/4.5=30, ~10790=25...(7) QD1 LEU 126 - HB2 TYR 119 lone 3 83 50 8 6.8-9.9 ~11107=6 QD1 ILE 83 - HB2 TYR 119 far 0 89 0 - 8.4-13.0 QD2 LEU 64 - HB2 TYR 119 far 0 68 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 11104 from cnoeabs.peaks (1.52, 2.78, 38.04 ppm; 5.53 A): 4 out of 9 assignments used, quality = 1.00: QB ALA 135 + HB3 ASN 84 OK 99 99 100 100 2.8-5.3 8848/6939=94...(16) HG3 LYS 85 + HB3 ASN 84 OK 97 99 100 99 3.2-6.4 6962/4.7=80, 8864/1.8=45...(11) HB2 GLU 122 + HB3 TYR 119 OK 85 90 95 99 3.2-7.1 4064/3.0=73, ~4072=58...(11) HB2 LYS 123 + HB3 TYR 119 OK 79 98 85 95 3.2-8.2 ~11101=47, ~11607=40...(11) HB3 LEU 79 - HB3 TYR 119 far 0 71 0 - 7.5-10.7 HD2 LYS 76 - HB3 ASN 84 far 0 98 0 - 7.7-12.9 HB3 LEU 79 - HB3 ASN 84 far 0 69 0 - 8.3-11.8 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.2-12.1 HG2 LYS 34 - HB3 TYR 119 far 0 68 0 - 9.7-21.9 Violated in 0 structures by 0.00 A. Peak 11105 from cnoeabs.peaks (0.52, 2.78, 38.04 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HB3 TYR 119 OK 100 100 100 100 1.6-4.2 8149/1.8=99, 8160/2.7=97...(20) Violated in 0 structures by 0.00 A. Peak 11106 from cnoeabs.peaks (0.52, 2.90, 38.04 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + HB2 TYR 119 OK 100 100 100 100 1.6-4.4 8148/1.8=93, 8149=91...(25) Violated in 0 structures by 0.00 A. Peak 11107 from cnoeabs.peaks (0.81, 2.78, 38.04 ppm; 6.57 A): 3 out of 8 assignments used, quality = 1.00: HG LEU 42 + HB3 TYR 119 OK 98 98 100 100 2.0-6.1 2.1/11105=96, ~8149=94...(20) QG1 VAL 80 + HB3 ASN 84 OK 96 96 100 100 3.1-5.6 8847/3.5=97, 8765/3.5=96...(8) QD2 LEU 126 + HB3 TYR 119 OK 20 90 65 34 6.3-10.3 9438/4.4=25, 9450/2568=7 QD1 LEU 79 - HB3 ASN 84 poor 20 69 65 44 6.2-9.4 9997/2561=27, 8852/1.8=9...(6) QD1 LEU 79 - HB3 TYR 119 lone 6 71 50 17 6.8-9.8 9438/4.4=12, 9450/2568=3 QG2 THR 74 - HB3 TYR 119 lone 3 76 35 10 5.9-11.3 9438/4.4=6, 9450/2568=2 QG2 THR 74 - HB3 ASN 84 far 0 74 0 - 9.3-12.8 QD2 LEU 95 - HB3 TYR 119 far 0 60 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 11108 from cnoeabs.peaks (9.07, 2.90, 38.04 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.85: H GLU 120 + HB2 TYR 119 OK 85 85 100 100 2.0-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 11109 from cnoeabs.peaks (9.04, 2.78, 38.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: H GLU 120 + HB3 TYR 119 OK 98 98 100 100 2.3-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 11110 from cnoeabs.peaks (4.74, 3.08, 61.73 ppm; 6.16 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 116 + HA TYR 119 OK 95 99 100 96 4.7-6.6 11085/2.8=73...(8) HA TYR 117 + HA TYR 119 OK 84 95 100 89 6.6-7.6 8158/9421=56...(5) HA SER 127 - HA TYR 119 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 11113 from cnoeabs.peaks (0.66, 2.95, 41.04 ppm; 5.00 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 66 + HB2 TYR 115 OK 91 96 95 100 1.6-6.7 2.1/9860=70, ~9858=67...(33) QD2 LEU 39 + HB2 TYR 115 OK 75 97 90 86 3.8-8.3 8122/11599=33...(12) HB3 LEU 116 + HB2 TYR 115 OK 66 78 85 100 5.3-6.7 3.2/10290=52, ~10684=50...(24) QD2 LEU 64 + HB2 TYR 115 OK 41 71 75 77 5.1-8.3 9883/2.5=44, 9884/4.5=33...(9) QD1 ILE 83 - HB2 TYR 115 far 0 87 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 11114 from cnoeabs.peaks (2.30, 3.45, 37.52 ppm; 6.47 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 120 - HB2 TYR 117 lone 2 93 40 5 6.0-11.0 2231/3.9=3 HG2 GLU 120 - HB2 TYR 117 lone 1 100 35 4 6.0-11.4 8640/4.5=2 Violated in 15 structures by 1.05 A. Peak 11115 from cnoeabs.peaks (1.90, 1.38, 29.64 ppm; 4.75 A): 2 out of 18 assignments used, quality = 0.96: HG13 ILE 83 + HB2 ARG 109 OK 92 92 100 100 1.6-4.0 11118/1.8=80...(25) HG13 ILE 83 + HB VAL 82 OK 48 48 100 100 3.8-5.0 6913/6906=68...(22) HB ILE 136 - HB2 ARG 109 poor 19 95 20 - 4.9-9.3 HB2 LYS 86 - HB2 ARG 109 far 9 89 10 - 5.7-9.0 HB2 ARG 144 - HB2 ARG 109 far 0 65 0 - 6.3-20.4 HB2 LYS 86 - HB VAL 82 far 0 45 0 - 6.7-8.9 HB3 ARG 140 - HB2 ARG 109 far 0 99 0 - 7.0-13.1 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 7.0-12.4 HB2 ARG 140 - HB2 ARG 109 far 0 63 0 - 7.1-12.6 HB3 LEU 132 - HB2 ARG 109 far 0 71 0 - 7.3-11.4 HB3 LEU 69 - HB VAL 82 far 0 56 0 - 7.4-10.1 HB3 GLN 111 - HB2 ARG 109 far 0 100 0 - 8.1-9.7 HB3 LEU 132 - HB VAL 82 far 0 34 0 - 8.2-10.6 HB3 ARG 89 - HB2 ARG 109 far 0 100 0 - 8.6-13.8 QE MET 68 - HB VAL 82 far 0 55 0 - 8.9-10.9 HB3 ARG 89 - HB VAL 82 far 0 58 0 - 9.3-11.6 HB ILE 136 - HB VAL 82 far 0 50 0 - 9.6-12.6 HB ILE 101 - HB2 ARG 109 far 0 100 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 11117 from cnoeabs.peaks (1.28, 1.72, 29.64 ppm; 5.43 A): 1 out of 12 assignments used, quality = 0.63: HG12 ILE 83 + HB3 ARG 109 OK 63 63 100 100 3.9-6.6 1.8/11118=95, ~10660=72...(19) QB ALA 104 - HB3 ARG 109 poor 20 100 20 - 6.4-9.0 HG LEU 87 - HB2 GLU 81 poor 14 23 60 - 6.2-8.7 HG LEU 87 - HB3 GLU 81 poor 10 40 25 - 4.5-8.5 HB2 LEU 132 - HB2 ARG 49 far 2 31 5 - 6.9-12.5 HG12 ILE 83 - HB3 GLU 81 far 0 33 0 - 7.4-9.5 QG2 THR 102 - HB3 ARG 109 far 0 98 0 - 7.4-12.0 HB2 LEU 132 - HB2 GLU 81 far 0 31 0 - 7.6-10.5 HB2 LEU 132 - HB3 GLU 81 far 0 53 0 - 7.7-11.8 HB2 LEU 132 - HB3 ARG 109 far 0 90 0 - 7.8-12.2 HB3 LEU 97 - HB3 ARG 109 far 0 83 0 - 8.7-15.2 HG LEU 87 - HB3 ARG 109 far 0 73 0 - 9.4-13.1 Violated in 4 structures by 0.17 A. Peak 11118 from cnoeabs.peaks (1.91, 1.72, 29.64 ppm; 4.65 A): 1 out of 24 assignments used, quality = 0.99: HG13 ILE 83 + HB3 ARG 109 OK 99 99 100 100 2.8-5.4 1.8/11117=60, ~10660=54...(20) HB2 PRO 118 - HB2 ARG 49 poor 11 32 35 - 4.3-10.1 HB2 LYS 86 - HB3 ARG 109 far 10 97 10 - 5.4-9.4 HB ILE 136 - HB3 ARG 109 far 5 99 5 - 4.4-10.5 HB3 ARG 140 - HB2 ARG 49 far 2 33 5 - 5.5-17.5 HB2 ARG 140 - HB2 ARG 49 far 0 26 0 - 6.5-17.1 HB ILE 136 - HB2 ARG 49 far 0 38 0 - 6.8-13.6 HB3 ARG 140 - HB3 ARG 109 far 0 93 0 - 7.0-14.0 HB2 ARG 140 - HB3 ARG 109 far 0 81 0 - 7.1-13.5 HB3 LEU 132 - HB2 ARG 49 far 0 29 0 - 7.4-11.9 HG13 ILE 83 - HB2 GLU 81 far 0 37 0 - 7.6-8.9 HB3 GLN 111 - HB3 ARG 109 far 0 99 0 - 7.6-8.9 HB3 LEU 69 - HB3 ARG 109 far 0 100 0 - 7.6-12.1 HG13 ILE 83 - HB3 GLU 81 far 0 61 0 - 7.6-9.4 HB3 LEU 132 - HB2 GLU 81 far 0 30 0 - 7.9-11.0 HB3 LEU 132 - HB3 ARG 109 far 0 87 0 - 8.0-12.1 HB3 LEU 132 - HB3 GLU 81 far 0 50 0 - 8.6-11.3 HB ILE 101 - HB3 ARG 109 far 0 100 0 - 9.5-12.6 HB2 PRO 118 - HB3 GLU 81 far 0 54 0 - 9.6-18.0 HB3 ARG 89 - HB3 ARG 109 far 0 99 0 - 9.6-13.4 QE MET 68 - HB3 GLU 81 far 0 64 0 - 9.8-13.7 QE MET 68 - HB2 GLU 81 far 0 39 0 - 9.8-12.8 HB2 MET 59 - HB3 ARG 109 far 0 95 0 - 9.9-16.0 HB2 LYS 86 - HB3 GLU 81 far 0 60 0 - 10.0-12.3 Violated in 5 structures by 0.10 A. Peak 11119 from cnoeabs.peaks (7.51, 1.38, 29.64 ppm; 6.80 A): 5 out of 9 assignments used, quality = 0.95: HD1 TRP 88 + HB2 ARG 109 OK 68 68 100 100 2.6-5.5 ~8920=79, ~10531=70...(17) H TRP 88 + HB2 ARG 109 OK 47 63 95 79 5.5-8.8 7.3/10066=32...(9) H ILE 91 + HB VAL 82 OK 40 40 100 100 6.4-7.5 11024/2.1=72, ~9976=71...(12) HD1 TRP 88 + HB VAL 82 OK 32 32 100 100 5.1-7.3 ~8925=89, ~8830=84...(14) H TRP 88 + HB VAL 82 OK 29 29 100 100 4.4-5.9 ~8826=88, ~8931=87...(18) H TYR 70 - HB VAL 82 far 0 43 0 - 8.5-9.6 H ILE 91 - HB2 ARG 109 far 0 81 0 - 9.0-11.9 H LEU 95 - HB VAL 82 far 0 28 0 - 9.4-13.1 H TYR 70 - HB2 ARG 109 far 0 85 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 11120 from cnoeabs.peaks (7.50, 1.72, 29.64 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.86: HD1 TRP 88 + HB3 ARG 109 OK 78 78 100 100 3.0-6.4 2.6/10556=80, ~8920=79...(13) HE ARG 49 + HB2 ARG 49 OK 35 35 100 100 1.8-4.7 5.1=100 H ILE 91 - HB2 GLU 81 far 0 22 0 - 8.8-11.7 H ILE 91 - HB3 GLU 81 far 0 38 0 - 8.8-12.7 HE21 GLN 47 - HB2 ARG 49 far 0 28 0 - 8.8-12.4 H ILE 91 - HB3 ARG 109 far 0 71 0 - 8.8-11.8 HD1 TRP 88 - HB3 GLU 81 far 0 43 0 - 9.2-12.4 HD1 TRP 88 - HB2 GLU 81 far 0 26 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 11121 from cnoeabs.peaks (6.45, 1.38, 29.64 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HH2 TRP 88 + HB2 ARG 109 OK 85 85 100 100 3.9-7.2 ~9267=81, ~9267=80...(25) HH2 TRP 88 + HB VAL 82 OK 43 43 100 100 3.1-5.3 10005/2.1=94, ~8828=89...(16) Violated in 0 structures by 0.00 A. Peak 11122 from cnoeabs.peaks (5.07, 3.11, 43.65 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 11123 from cnoeabs.peaks (5.13, 3.30, 43.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11124 from cnoeabs.peaks (6.82, 3.30, 43.65 ppm; 5.95 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + HD3 ARG 109 OK 100 100 100 100 2.9-5.4 10737/1.8=92...(23) HE21 GLN 133 - HD3 ARG 109 far 10 97 10 - 6.7-12.0 Violated in 0 structures by 0.00 A. Peak 11125 from cnoeabs.peaks (6.83, 3.11, 43.65 ppm; 5.28 A): 1 out of 9 assignments used, quality = 1.00: HZ2 TRP 88 + HD2 ARG 109 OK 100 100 100 100 2.4-5.9 10741/1.8=71...(23) HE21 GLN 133 - HD2 ARG 145 far 12 77 15 - 5.5-20.4 HE21 GLN 133 - HD3 ARG 145 far 8 77 10 - 4.7-20.3 HZ2 TRP 88 - HD3 ARG 145 far 5 93 5 - 5.6-23.7 HZ2 TRP 88 - HD2 ARG 145 far 0 94 0 - 6.9-23.0 HE21 GLN 133 - HD2 ARG 109 far 0 87 0 - 7.0-12.7 HD22 ASN 54 - HD3 ARG 145 far 0 86 0 - 7.7-36.2 HD22 ASN 54 - HD2 ARG 145 far 0 87 0 - 7.9-36.4 HD21 ASN 96 - HD2 ARG 109 far 0 78 0 - 9.1-22.9 Violated in 3 structures by 0.04 A. Peak 11126 from cnoeabs.peaks (7.35, 3.30, 43.65 ppm; 6.49 A): 1 out of 2 assignments used, quality = 1.00: H ARG 109 + HD3 ARG 109 OK 100 100 100 100 3.7-5.9 5.7=100 H GLU 81 - HD3 ARG 109 far 0 85 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 11127 from cnoeabs.peaks (3.83, 3.11, 43.65 ppm; 4.75 A): 1 out of 13 assignments used, quality = 0.77: HA THR 110 + HD2 ARG 109 OK 77 85 95 96 2.2-6.4 4.9/3568=47...(19) HA THR 110 - HD3 ARG 145 poor 19 75 25 - 4.5-19.3 HA THR 110 - HD2 ARG 145 far 8 75 10 - 4.1-18.8 HA GLN 133 - HD2 ARG 109 far 5 100 5 - 6.0-9.1 HA ALA 104 - HD3 ARG 145 far 0 90 0 - 7.2-25.4 HA ALA 104 - HD2 ARG 145 far 0 91 0 - 7.4-24.5 HA3 GLY 50 - HD2 ARG 145 far 0 88 0 - 7.6-29.9 HA GLN 133 - HD3 ARG 145 far 0 93 0 - 7.6-20.3 HA GLN 133 - HD2 ARG 145 far 0 94 0 - 7.7-20.2 HD2 PRO 118 - HD2 ARG 109 far 0 100 0 - 8.1-14.3 HA3 GLY 50 - HD3 ARG 145 far 0 87 0 - 8.5-29.5 HA ALA 104 - HD2 ARG 109 far 0 99 0 - 9.2-11.8 HB2 SER 127 - HD2 ARG 109 far 0 97 0 - 9.3-14.4 Violated in 8 structures by 0.28 A. Peak 11130 from cnoeabs.peaks (1.60, 3.96, 60.28 ppm; 5.61 A): 2 out of 6 assignments used, quality = 0.93: HG3 ARG 109 + HA PHE 106 OK 78 78 100 100 2.2-5.7 2.8/3429=79, 2.8/3428=77...(31) HG LEU 108 + HA PHE 106 OK 66 99 70 96 5.1-7.9 3500/7281=63...(16) HG2 ARG 144 - HA PHE 106 far 10 100 10 - 6.8-18.9 HG3 ARG 144 - HA PHE 106 far 9 90 10 - 5.2-18.9 HB2 LEU 97 - HA PHE 106 far 0 100 0 - 8.6-14.8 HB3 LEU 64 - HA PHE 106 far 0 90 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 11132 from cnoeabs.peaks (3.10, 0.99, 28.66 ppm; 6.71 A): 2 out of 7 assignments used, quality = 0.98: HD2 ARG 109 + HG12 ILE 136 OK 97 97 100 100 1.9-5.2 ~9668=98, ~9668=90...(27) HA LEU 79 + HG12 ILE 136 OK 34 78 60 73 6.7-10.2 10008/10021=35...(9) HD2 ARG 145 - HG12 ILE 136 poor 19 93 20 - 3.9-20.3 HD3 ARG 145 - HG12 ILE 136 far 14 92 15 - 3.4-20.7 HB3 PHE 106 - HG12 ILE 136 far 8 81 10 - 7.6-11.3 HD3 ARG 49 - HG12 ILE 136 far 4 73 5 - 7.9-16.8 HA ALA 105 - HG12 ILE 136 far 0 99 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 11135 from cnoeabs.peaks (1.77, 0.76, 13.00 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.95: HB ILE 83 + QD1 ILE 136 OK 87 92 95 100 3.5-6.7 9643/9689=74...(37) HG3 ARG 140 + QD1 ILE 136 OK 63 63 100 100 4.7-5.4 ~11574=51, 9703/10326=44...(47) HB3 ARG 145 - QD1 ILE 136 far 4 73 5 - 4.8-15.6 HB2 ARG 49 - QD1 ILE 136 far 0 65 0 - 6.2-10.4 HB2 GLU 81 - QD1 ILE 136 far 0 60 0 - 7.9-10.5 HG2 PRO 57 - QD1 ILE 136 far 0 90 0 - 9.4-12.0 Violated in 3 structures by 0.02 A. Peak 11136 from cnoeabs.peaks (1.35, 1.91, 27.66 ppm; 4.81 A): 1 out of 9 assignments used, quality = 0.81: HB VAL 82 + HG13 ILE 83 OK 81 81 100 100 3.8-5.0 2.1/9991=68, 4.5/6913=65...(22) QB ALA 60 - HG3 PRO 12 poor 19 71 70 38 3.1-12.8 8312/2.3=9, 9852/2.3=8...(9) QB ALA 60 - HG2 PRO 12 poor 17 63 60 44 1.7-11.7 8312/2.3=9, 9852/2.3=8...(11) HG LEU 132 - HG13 ILE 83 far 10 65 15 - 5.5-8.4 HG2 LYS 85 - HG13 ILE 83 far 0 63 0 - 7.5-9.1 HB3 LEU 39 - HB3 GLN 111 far 0 33 0 - 8.2-11.8 HD3 LYS 76 - HG13 ILE 83 far 0 100 0 - 8.4-11.9 QB ALA 60 - HB3 GLN 111 far 0 53 0 - 9.0-11.4 HB3 LEU 39 - HG3 PRO 12 far 0 45 0 - 9.5-24.0 Violated in 3 structures by 0.02 A. Peak 11137 from cnoeabs.peaks (1.66, 1.30, 27.66 ppm; 4.77 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 136 + HG12 ILE 83 OK 100 100 100 100 2.2-5.9 10023/2.1=95, ~10021=68...(30) HB2 ARG 145 - HG12 ILE 83 far 0 95 0 - 6.8-19.2 HG2 ARG 140 - HG12 ILE 83 far 0 100 0 - 6.8-10.1 HB2 LEU 95 - HG12 ILE 83 far 0 97 0 - 8.6-18.8 HB2 LYS 114 - HG12 ILE 83 far 0 100 0 - 8.9-12.4 Violated in 2 structures by 0.11 A. Peak 11138 from cnoeabs.peaks (3.29, 1.91, 27.66 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.98: HD3 ARG 109 + HG13 ILE 83 OK 89 89 100 100 2.2-4.6 3.6/11118=93, ~9861=91...(29) HB2 TRP 88 + HG13 ILE 83 OK 85 92 100 93 6.3-8.3 5.3/8918=57...(10) HB3 TRP 17 - HG3 PRO 12 poor 15 76 20 - 4.9-12.1 HB3 TRP 17 - HG2 PRO 12 poor 14 68 20 - 5.5-12.7 HD3 ARG 109 - HB3 GLN 111 far 0 46 0 - 8.4-10.6 HB2 TRP 88 - HB3 GLN 111 far 0 49 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 11140 from cnoeabs.peaks (3.12, 1.30, 27.66 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: HA LEU 79 + HG12 ILE 83 OK 100 100 100 100 3.9-7.0 8794/9990=62...(18) HD2 ARG 109 + HG12 ILE 83 OK 99 99 100 100 1.6-4.9 ~10030=98, ~10009=97...(25) HA VAL 80 + HG12 ILE 83 OK 92 92 100 100 3.5-4.8 ~9984=92, ~9946=90...(24) HA ALA 105 + HG12 ILE 83 OK 24 97 45 54 7.3-10.3 9986/9990=22...(6) HD3 ARG 145 - HG12 ILE 83 far 15 100 15 - 4.3-22.0 HB3 PHE 106 - HG12 ILE 83 far 5 100 5 - 8.1-11.6 HD2 ARG 145 - HG12 ILE 83 lone 1 100 25 5 5.3-21.5 3570/11117=2 HB2 TYR 70 - HG12 ILE 83 far 0 63 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 11141 from cnoeabs.peaks (4.08, 2.94, 41.80 ppm; 3.61 A): 0 out of 18 assignments used, quality = 0.00: HA GLU 90 - HE3 LYS 93 poor 20 100 20 - 2.5-8.9 HA GLU 90 - HE2 LYS 93 far 14 92 15 - 4.1-9.0 HA THR 99 - HE3 LYS 93 far 7 71 10 - 3.4-13.7 HA THR 99 - HE2 LYS 93 far 3 60 5 - 1.8-14.5 HA LYS 24 - HE3 LYS 93 far 0 87 0 - 5.4-23.6 HA LYS 24 - HE2 LYS 93 far 0 75 0 - 5.9-23.9 HA LYS 24 - HE3 LYS 61 far 0 84 0 - 6.0-21.4 HA PRO 52 - HE3 LYS 48 far 0 77 0 - 6.2-9.3 HA LYS 24 - HE2 LYS 61 far 0 84 0 - 6.6-22.2 HA PRO 52 - HE2 LYS 48 far 0 68 0 - 6.8-10.3 HA LEU 26 - HE3 LYS 93 far 0 99 0 - 7.4-17.6 HA LEU 26 - HE2 LYS 93 far 0 89 0 - 8.0-18.1 HA GLU 90 - HE2 LYS 85 far 0 94 0 - 9.1-13.2 HD3 PRO 118 - HE2 LYS 48 far 0 81 0 - 9.3-14.5 HA GLU 90 - HE3 LYS 85 far 0 99 0 - 9.7-14.1 HA THR 99 - HE2 LYS 61 far 0 68 0 - 9.8-15.5 HA VAL 53 - HE3 LYS 48 far 0 97 0 - 9.8-13.3 HA THR 99 - HE3 LYS 61 far 0 68 0 - 10.0-15.3 Violated in 17 structures by 1.09 A. Peak 11142 from cnoeabs.peaks (2.28, 1.23, 42.32 ppm; 6.46 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.9-4.3 ~10973=72, ~11492=53...(24) HG3 GLU 90 + HB3 LEU 87 OK 83 83 100 100 2.1-5.4 10973/1.8=55, ~8898=47...(29) HG3 GLU 81 + HB3 LEU 87 OK 73 97 75 100 5.1-8.9 ~8892=78, 8790/8878=76...(15) HG3 GLU 75 - HB3 LEU 87 poor 19 96 20 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 11143 from cnoeabs.peaks (2.28, 1.30, 26.06 ppm; 6.80 A): 10 out of 15 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 99 99 100 100 3.0-6.7 ~10973=68, ~8898=58...(23) HG3 GLU 81 + HG LEU 87 OK 99 99 100 100 3.3-7.7 ~8892=93, 8790/11566=81...(19) HB3 MET 113 + HG LEU 79 OK 80 80 100 100 3.3-7.8 9323/2.1=97, ~9326=88...(27) HG3 GLU 90 + HG LEU 87 OK 76 76 100 100 2.0-6.1 ~8898=58, ~8898=55...(27) HG2 GLN 62 + HG13 ILE 58 OK 45 66 70 97 6.7-9.5 ~8346=48, ~8347=39...(12) HG2 MET 113 + HG LEU 79 OK 44 44 100 100 3.6-7.8 ~9323=84, ~8543=72...(27) HG3 GLU 75 + HG LEU 87 OK 39 98 70 57 6.4-10.2 6810/11406=34...(8) HG3 GLN 62 + HG13 ILE 58 OK 34 63 55 98 6.8-9.8 ~8346=48, ~8347=39...(11) HG2 GLU 120 + HG LEU 79 OK 30 65 95 47 4.4-8.8 9494/2386=14, ~11605=7...(13) HG2 GLU 131 + HG LEU 79 OK 27 83 65 51 5.5-9.6 9559/8760=23, ~9562=11...(8) HG2 GLN 62 - HG12 ILE 58 poor 13 52 25 - 7.7-9.9 HG3 GLU 81 - HG LEU 79 far 12 82 15 - 6.6-10.3 HG3 GLN 62 - HG12 ILE 58 far 7 49 15 - 7.4-10.6 HG3 PRO 129 - HG LEU 79 far 0 69 0 - 8.4-11.6 HG3 GLU 75 - HG LEU 79 far 0 80 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 11144 from cnoeabs.peaks (1.84, 1.23, 42.32 ppm; 5.79 A): 2 out of 4 assignments used, quality = 0.99: HB3 LYS 76 + HB3 LEU 87 OK 92 92 100 100 3.7-5.8 8897/2804=52, ~11145=48...(34) HB3 LYS 85 + HB3 LEU 87 OK 85 85 100 100 4.1-6.3 11673/7002=71, ~8904=58...(40) HB2 LYS 93 - HB3 LEU 87 far 0 100 0 - 8.4-11.1 HG LEU 69 - HB3 LEU 87 far 0 89 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 11145 from cnoeabs.peaks (1.44, 0.71, 25.72 ppm; 3.78 A): 2 out of 5 assignments used, quality = 0.96: HB2 LYS 76 + QD1 LEU 87 OK 92 92 100 100 1.7-3.2 8655/8882=44...(44) HG12 ILE 91 + QD1 LEU 87 OK 55 87 65 97 4.0-5.7 2.1/10066=61...(17) HG3 LYS 86 - QD1 LEU 87 far 0 71 0 - 6.3-8.2 HG LEU 126 - QD1 LEU 87 far 0 83 0 - 7.8-12.1 HG3 LYS 93 - QD1 LEU 87 far 0 60 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 11146 from cnoeabs.peaks (1.44, 0.71, 22.21 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.97: HB2 LYS 76 + QD2 LEU 87 OK 87 92 95 100 2.1-5.5 1.8/8897=46...(43) HG12 ILE 91 + QD2 LEU 87 OK 76 87 90 97 1.7-6.6 2.1/10060=45, ~10066=39...(18) HG3 LYS 86 - QD2 LEU 87 far 4 71 5 - 4.0-8.8 HG3 LYS 93 - QD2 LEU 87 far 0 60 0 - 6.8-12.1 HG LEU 126 - QD2 LEU 87 far 0 83 0 - 8.2-12.8 Violated in 2 structures by 0.09 A. Peak 11147 from cnoeabs.peaks (7.49, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 88 + HA ILE 83 OK 100 100 100 100 3.1-5.5 2.6/8832=100...(22) Violated in 0 structures by 0.00 A. Peak 11148 from cnoeabs.peaks (7.64, 3.67, 64.81 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.99: H VAL 82 + HA ILE 83 OK 99 99 100 100 5.4-5.6 6897/2.9=98...(20) Violated in 0 structures by 0.00 A. Peak 11149 from cnoeabs.peaks (7.45, 0.85, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.89: HD22 ASN 84 + QG2 ILE 83 OK 89 89 100 100 2.1-5.6 4.5/10037=95...(6) Violated in 0 structures by 0.00 A. Peak 11151 from cnoeabs.peaks (6.44, 0.67, 15.13 ppm; 6.31 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 88 + QD1 ILE 83 OK 98 98 100 100 1.8-4.1 2.5/10039=100...(17) Violated in 0 structures by 0.00 A. Peak 11152 from cnoeabs.peaks (0.58, 1.30, 27.66 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HG12 ILE 83 OK 100 100 100 100 1.9-4.0 10004/2.1=100...(23) QD1 LEU 66 - HG12 ILE 83 far 0 99 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 11153 from cnoeabs.peaks (0.77, 1.30, 27.66 ppm; 4.46 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 79 + HG12 ILE 83 OK 95 96 100 100 1.8-4.4 2401=44, ~8736=39...(31) QD1 ILE 136 + HG12 ILE 83 OK 95 95 100 100 2.2-5.4 2.1/11137=67, ~10003=60...(39) QG1 VAL 80 + HG12 ILE 83 OK 65 65 100 100 4.3-5.9 ~9984=64, ~9946=62...(24) QG2 VAL 73 + HG12 ILE 83 OK 36 93 50 78 4.2-6.8 ~10019=36, ~10000=35...(8) QD1 LEU 108 - HG12 ILE 83 far 4 76 5 - 5.2-8.9 QG2 THR 74 - HG12 ILE 83 far 0 93 0 - 8.2-11.2 QD2 LEU 95 - HG12 ILE 83 far 0 99 0 - 8.3-13.9 QD2 LEU 126 - HG12 ILE 83 far 0 81 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 11154 from cnoeabs.peaks (0.62, 3.82, 56.99 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 64 + HA LEU 66 OK 89 98 100 91 3.2-4.5 8478/8462=51...(13) QD1 ILE 56 + HA LEU 66 OK 36 71 95 53 2.7-7.1 3.1/11155=20...(11) QD2 LEU 79 - HA LEU 66 far 0 100 0 - 6.9-8.8 QD1 LEU 126 - HA LEU 66 far 0 92 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 11155 from cnoeabs.peaks (0.88, 3.82, 56.99 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.97: QG2 ILE 56 + HA LEU 66 OK 85 97 90 98 4.0-7.4 9864/1907=59...(16) QD1 LEU 64 + HA LEU 66 OK 81 89 100 91 3.1-5.8 2.1/11154=68...(10) QD1 LEU 97 - HA LEU 66 far 15 100 15 - 6.3-11.4 HB3 LEU 42 - HA LEU 66 far 5 99 5 - 6.5-10.8 QG1 VAL 53 - HA LEU 66 far 3 60 5 - 6.5-10.2 QD1 ILE 101 - HA LEU 66 far 0 98 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 11157 from cnoeabs.peaks (6.26, 0.57, 21.20 ppm; 6.59 A): 2 out of 2 assignments used, quality = 0.91: QE PHE 38 + QD1 LEU 66 OK 80 95 85 100 3.2-9.5 10791/2.1=79...(17) QE TYR 119 + QD1 LEU 66 OK 54 93 60 97 5.3-10.7 8162/9893=61...(9) Violated in 4 structures by 0.19 A. Peak 11158 from cnoeabs.peaks (6.26, 0.67, 24.82 ppm; 6.52 A): 2 out of 2 assignments used, quality = 0.98: QE PHE 38 + QD2 LEU 66 OK 90 95 95 100 2.0-8.5 4767/8405=75...(19) QE TYR 119 + QD2 LEU 66 OK 80 93 90 95 4.4-8.7 8162/8405=63...(11) Violated in 3 structures by 0.06 A. Peak 11159 from cnoeabs.peaks (0.03, 0.57, 21.20 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 39 + QD1 LEU 66 OK 97 97 100 100 3.2-6.2 ~11496=87, ~11497=83...(57) Violated in 0 structures by 0.00 A. Peak 11160 from cnoeabs.peaks (6.68, 1.73, 28.90 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.90: QE TYR 27 + HD2 LYS 36 OK 90 90 100 100 2.3-6.5 9805/2.9=90, 8101/653=88...(26) QE TYR 70 - HB2 GLU 81 far 3 52 5 - 7.4-12.9 QE TYR 70 - HD2 LYS 36 far 0 63 0 - 8.3-18.6 QE TYR 70 - HB3 GLU 81 far 0 55 0 - 8.4-14.2 Violated in 0 structures by 0.00 A. Peak 11161 from cnoeabs.peaks (6.55, 3.02, 42.54 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - HE3 LYS 36 far 0 100 0 - 9.4-22.7 Violated in 20 structures by 9.73 A. Peak 11162 from cnoeabs.peaks (6.70, 3.02, 42.54 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.91: QE TYR 27 + HE2 LYS 36 OK 80 96 85 99 2.3-6.9 9779/3.9=59...(19) QE TYR 27 + HE3 LYS 36 OK 52 96 55 99 2.8-7.3 9779/3.9=59...(20) QE TYR 70 - HE3 LYS 36 far 0 100 0 - 7.6-17.2 QE TYR 70 - HE2 LYS 36 far 0 100 0 - 7.9-17.3 Violated in 11 structures by 0.45 A. Peak 11163 from cnoeabs.peaks (2.39, 3.02, 42.54 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLU 37 + HE2 LYS 36 OK 100 100 100 100 2.0-5.5 9800/3.9=93, ~10800=92...(17) HG3 GLU 37 + HE3 LYS 36 OK 100 100 100 100 2.0-4.3 9800/3.9=93, ~10800=92...(17) HG3 GLN 25 - HE2 LYS 36 far 9 95 10 - 6.5-14.3 HG3 GLN 25 - HE3 LYS 36 far 9 94 10 - 6.1-14.3 HG2 GLN 25 - HE3 LYS 36 far 5 100 5 - 7.7-14.8 HG2 GLN 25 - HE2 LYS 36 far 5 100 5 - 7.8-16.1 Violated in 0 structures by 0.00 A. Peak 11164 from cnoeabs.peaks (7.88, 2.06, 58.74 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: H PHE 38 + HA ARG 35 OK 100 100 100 100 3.3-5.0 6231/6215=90, 6234=80...(19) H TYR 119 - HA ARG 35 far 0 78 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 11165 from cnoeabs.peaks (8.26, 2.06, 58.74 ppm; 5.51 A): 2 out of 4 assignments used, quality = 1.00: H LEU 39 + HA ARG 35 OK 99 99 100 100 2.8-5.4 6232/6215=69...(31) H ASP 32 + HA ARG 35 OK 77 100 80 97 5.0-7.8 11626/2.8=51...(14) H GLN 25 - HA ARG 35 far 10 97 10 - 4.9-12.8 H LEU 64 - HA ARG 35 far 0 65 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 11167 from cnoeabs.peaks (7.07, 1.40, 30.17 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.90: QE PHE 67 + HB2 ARG 35 OK 65 93 70 99 2.9-9.0 ~9778=72, 10804/10797=70...(16) H MET 68 + HB2 ARG 35 OK 62 100 70 88 4.9-9.8 9801/3.0=54, 8440=28...(11) QD TYR 70 + HB2 ARG 35 OK 23 97 35 66 5.0-14.5 10556/597=30...(10) Violated in 7 structures by 0.22 A. Peak 11168 from cnoeabs.peaks (1.75, 2.89, 42.22 ppm; 5.43 A): 1 out of 5 assignments used, quality = 0.63: HB3 ARG 35 + HB3 ASP 32 OK 63 85 75 99 1.9-7.9 1.8/11169=82...(9) HG LEU 39 - HB3 ASP 32 poor 15 73 20 - 5.3-9.3 HD2 LYS 36 - HB3 ASP 32 lone 5 89 30 20 3.6-10.8 ~10805=7, 709/11169=7 HG LEU 66 - HB3 ASP 32 far 0 71 0 - 7.7-13.7 HB2 PRO 12 - HB3 ASP 32 far 0 97 0 - 9.5-31.9 Violated in 11 structures by 0.73 A. Peak 11169 from cnoeabs.peaks (1.39, 2.89, 42.22 ppm; 5.42 A): 1 out of 4 assignments used, quality = 0.82: HB2 ARG 35 + HB3 ASP 32 OK 82 87 95 99 1.8-7.0 1.8/11168=75...(13) HG2 LYS 24 - HB3 ASP 32 poor 14 71 20 - 5.3-13.5 HG2 LYS 36 - HB3 ASP 32 far 11 71 15 - 4.3-12.2 HB3 LEU 39 - HB3 ASP 32 far 0 97 0 - 7.2-11.9 Violated in 6 structures by 0.23 A. Peak 11170 from cnoeabs.peaks (7.19, 1.50, 25.32 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.86: H GLU 37 + HG2 LYS 34 OK 65 76 95 90 5.5-7.6 10889/4.0=48...(6) H LYS 36 + HG2 LYS 34 OK 59 100 60 99 5.7-7.9 6194/6178=91...(5) QD TYR 27 - HG2 LYS 34 far 15 98 15 - 5.7-11.4 Violated in 14 structures by 0.41 A. Peak 11171 from cnoeabs.peaks (7.30, 1.50, 25.32 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: H ARG 35 + HG2 LYS 34 OK 99 99 100 100 2.7-5.3 6178=99, 6172/6166=97...(32) H PHE 67 + HG2 LYS 34 OK 35 93 40 94 4.5-13.9 9867/9774=58...(13) H ASP 30 - HG2 LYS 34 poor 20 100 20 - 5.6-11.7 Violated in 0 structures by 0.00 A. Peak 11172 from cnoeabs.peaks (7.32, 1.96, 31.79 ppm; 6.29 A): 2 out of 8 assignments used, quality = 1.00: H ARG 35 + HB2 LYS 34 OK 100 100 100 100 2.6-4.5 4.6=100 H PHE 67 + HB2 LYS 34 OK 51 71 75 96 3.1-12.1 6.1/9796=50...(15) H ASP 30 - HB2 LYS 34 far 15 99 15 - 6.9-12.6 QD TYR 115 - HB3 MET 11 far 4 84 5 - 7.2-21.0 H PHE 67 - HB3 ARG 124 far 0 34 0 - 8.2-12.4 H ARG 35 - HB3 ARG 124 far 0 57 0 - 8.4-20.1 H GLU 81 - HB3 ARG 124 far 0 49 0 - 9.0-12.6 QD TYR 115 - HB2 LYS 34 far 0 97 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 11174 from cnoeabs.peaks (7.33, 1.63, 25.32 ppm; 5.81 A): 1 out of 4 assignments used, quality = 0.76: H ARG 35 + HG3 LYS 34 OK 76 76 100 100 1.7-5.4 4.6/6167=89, 6178/1.8=65...(28) H ASP 30 - HG3 LYS 34 lone 2 68 35 8 5.5-10.2 6135/10843=2, 558/2.9=1 QD PHE 43 - HG3 LYS 34 far 0 90 0 - 8.9-14.1 QD TYR 115 - HG3 LYS 34 far 0 63 0 - 9.8-16.4 Violated in 0 structures by 0.00 A. Peak 11175 from cnoeabs.peaks (1.75, 3.79, 62.02 ppm; 5.68 A): 3 out of 6 assignments used, quality = 0.91: HB3 ARG 35 + HA TYR 27 OK 77 78 100 98 2.4-7.2 2.9/8044=61...(21) HG LEU 39 + HA TYR 27 OK 46 65 70 100 3.3-8.0 2.1/8046=100, ~11186=29...(20) HD2 LYS 36 + HA TYR 27 OK 31 93 35 96 5.9-9.4 3.6/10971=73...(8) HG LEU 66 - HA TYR 27 poor 16 78 20 - 5.4-11.5 HB2 PRO 12 - HA TYR 27 far 5 93 5 - 4.2-24.0 HB3 ARG 55 - HA TYR 27 far 0 60 0 - 9.7-15.7 Violated in 1 structures by 0.00 A. Peak 11176 from cnoeabs.peaks (6.70, 7.20, 133.15 ppm; 5.77 A): 1 out of 3 assignments used, quality = 0.98: * QE TYR 27 + QD TYR 27 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 27 poor 16 93 45 39 3.7-10.8 10962/10880=9...(8) QE TYR 70 - QD TYR 27 far 5 99 5 - 6.3-15.3 Violated in 0 structures by 0.00 A. Peak 11177 from cnoeabs.peaks (6.55, 7.20, 133.15 ppm; 5.25 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - QD TYR 27 far 10 100 10 - 2.0-17.2 Violated in 18 structures by 6.22 A. Peak 11179 from cnoeabs.peaks (4.78, 7.20, 133.15 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 11180 from cnoeabs.peaks (3.86, 6.70, 118.79 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.94: HA LYS 36 + QE TYR 27 OK 94 94 100 100 1.9-5.8 11205=99, 3.8/9779=88...(23) Violated in 0 structures by 0.00 A. Peak 11181 from cnoeabs.peaks (1.59, 6.70, 118.79 ppm; 6.22 A): 1 out of 5 assignments used, quality = 0.96: * HG3 LYS 36 + QE TYR 27 OK 96 96 100 100 2.2-5.3 9779=99, 1.8/10777=93...(30) HB2 LEU 66 - QE TYR 27 far 7 68 10 - 7.1-11.9 HB3 LEU 64 - QE TYR 27 far 0 68 0 - 8.7-16.0 HD3 LYS 61 - QE TYR 27 far 0 96 0 - 8.8-21.6 HD2 LYS 61 - QE TYR 27 far 0 96 0 - 9.1-20.2 Violated in 0 structures by 0.00 A. Peak 11182 from cnoeabs.peaks (1.39, 6.70, 118.79 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.99: HB2 ARG 35 + QE TYR 27 OK 89 90 100 99 2.9-7.9 4.3/10776=81...(19) HG2 LYS 36 + QE TYR 27 OK 79 79 100 100 2.0-5.1 1.8/9779=99...(27) HB3 LEU 39 + QE TYR 27 OK 57 81 75 94 3.4-9.6 11495/11205=49...(9) HG2 LYS 24 - QE TYR 27 far 8 79 10 - 4.1-14.4 HG LEU 116 - QE TYR 27 far 0 92 0 - 8.5-15.3 HB2 LEU 69 - QE TYR 27 far 0 91 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 11184 from cnoeabs.peaks (7.20, 4.42, 57.18 ppm; 6.01 A): 2 out of 4 assignments used, quality = 0.92: H GLU 37 + HA ASP 40 OK 81 90 90 100 6.0-8.0 ~883=55, ~757=55...(21) QD TYR 27 + HA ASP 40 OK 55 100 60 92 3.6-10.4 2.2/10816=64, ~10815=46...(7) H LYS 36 - HA ASP 40 poor 19 97 25 81 6.7-9.5 10776/10816=39...(6) QD PHE 45 - HA ASP 40 far 0 78 0 - 8.1-10.2 Violated in 15 structures by 0.32 A. Peak 11185 from cnoeabs.peaks (7.22, 2.75, 39.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.99: H GLU 37 + HB3 ASP 40 OK 98 98 100 100 4.4-6.2 2.8/883=96, 10817/1.8=83...(22) QD TYR 27 + HB3 ASP 40 OK 51 76 70 96 3.5-10.6 ~10815=68, ~10816=58...(7) QD PHE 45 - HB3 ASP 40 far 5 100 5 - 8.2-10.7 QD TYR 27 - HB2 ASN 54 far 3 63 5 - 7.8-17.1 Violated in 0 structures by 0.00 A. Peak 11188 from cnoeabs.peaks (1.07, 4.35, 52.40 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HA ASP 65 OK 100 100 100 100 1.4-4.2 10901=100, 2.1/10902=90...(29) HG2 ARG 35 - HA ASP 65 far 15 100 15 - 5.4-11.6 QG2 VAL 53 - HA ASP 65 far 0 87 0 - 7.1-10.8 Violated in 0 structures by 0.00 A. Peak 11189 from cnoeabs.peaks (4.47, 6.93, 131.46 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HA ASP 13 - QD PHE 23 poor 17 84 20 - 5.6-23.0 HA ASP 41 - QD PHE 23 far 4 90 5 - 8.0-21.5 HA3 GLY 31 - QD PHE 23 lone 1 98 30 2 2.9-14.5 HA SER 44 - QD PHE 23 far 0 98 0 - 8.3-23.7 Violated in 14 structures by 1.30 A. Peak 11190 from cnoeabs.peaks (3.18, 6.93, 131.46 ppm; 6.18 A): 0 out of 3 assignments used, quality = 0.00: HB2 TRP 17 - QD PHE 23 poor 15 61 25 - 5.0-15.3 HD2 ARG 55 - QD PHE 23 far 10 99 10 - 6.6-20.4 HD3 ARG 55 - QD PHE 23 far 5 98 5 - 7.0-20.8 Violated in 17 structures by 2.42 A. Peak 11191 from cnoeabs.peaks (2.82, 6.93, 131.46 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 40 - QD PHE 23 far 10 99 10 - 6.4-18.3 HB3 ASN 54 - QD PHE 23 far 0 98 0 - 8.7-22.4 HB3 ASP 41 - QD PHE 23 far 0 68 0 - 9.6-21.2 Violated in 18 structures by 5.49 A. Peak 11192 from cnoeabs.peaks (1.17, 6.93, 131.46 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.66: QD1 LEU 26 + QD PHE 23 OK 54 98 70 79 4.7-9.7 10551=39, 2.1/10555=29...(10) HG13 ILE 56 + QD PHE 23 OK 25 63 40 100 4.8-16.3 3.2/10605=96...(6) HG12 ILE 56 - QD PHE 23 poor 18 61 30 - 4.0-15.4 QG2 THR 92 - QD PHE 23 far 4 83 5 - 6.8-14.1 QD1 LEU 69 - QD PHE 23 far 0 98 0 - 8.7-13.3 Violated in 11 structures by 0.97 A. Peak 11193 from cnoeabs.peaks (0.59, 6.93, 131.46 ppm; 6.07 A): 2 out of 4 assignments used, quality = 0.67: QD1 ILE 56 + QD PHE 23 OK 49 99 50 99 3.8-11.8 3.1/10605=89, ~10607=46...(13) QG2 ILE 58 + QD PHE 23 OK 36 84 50 84 5.7-15.1 8272/8238=54...(4) QD1 LEU 66 - QD PHE 23 poor 16 80 20 - 6.6-13.7 QG1 VAL 71 - QD PHE 23 far 5 91 5 - 7.4-15.0 Violated in 10 structures by 1.54 A. Peak 11195 from cnoeabs.peaks (2.96, 6.88, 129.40 ppm; 6.80 A): 0 out of 7 assignments used, quality = 0.00: HB2 ASP 30 - HZ PHE 23 poor 15 76 20 - 5.5-21.1 HE3 LYS 93 - HZ PHE 23 far 13 89 15 - 5.7-28.6 HE2 LYS 93 - HZ PHE 23 far 10 98 10 - 6.6-28.7 HB2 TYR 115 - HZ PHE 23 far 5 99 5 - 8.3-26.7 HB3 TYR 27 - HZ PHE 23 lone 1 93 25 2 6.8-17.3 HE2 LYS 61 - HZ PHE 23 far 0 79 0 - 8.9-29.4 HE3 LYS 61 - HZ PHE 23 far 0 79 0 - 9.7-28.8 Violated in 14 structures by 0.91 A. Peak 11196 from cnoeabs.peaks (0.59, 6.88, 129.40 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.26: QD1 ILE 56 + HZ PHE 23 OK 26 99 30 88 6.7-15.9 ~10607=58, 4796/3.8=50...(4) QG2 ILE 58 - HZ PHE 23 poor 15 92 25 64 5.9-18.9 8272/11198=40...(5) QD1 LEU 66 - HZ PHE 23 far 0 89 0 - 8.7-18.2 Violated in 18 structures by 4.34 A. Peak 11198 from cnoeabs.peaks (0.88, 6.88, 129.40 ppm; 6.80 A): 1 out of 8 assignments used, quality = 0.36: QG1 VAL 63 + HZ PHE 23 OK 36 76 50 94 4.0-14.3 10635/2.2=72...(7) QG2 ILE 56 - HZ PHE 23 poor 20 83 25 95 4.7-17.3 10430/3.8=72...(3) QG1 VAL 53 - HZ PHE 23 far 8 79 10 - 7.9-22.0 QD1 LEU 97 - HZ PHE 23 far 5 99 5 - 6.2-17.8 HB3 LEU 42 - HZ PHE 23 far 4 89 5 - 8.3-23.6 QD1 LEU 64 - HZ PHE 23 far 3 69 5 - 7.2-18.1 QD1 ILE 101 - HZ PHE 23 far 0 99 0 - 9.2-22.0 QG2 ILE 101 - HZ PHE 23 far 0 99 0 - 9.7-22.8 Violated in 13 structures by 2.53 A. Peak 11199 from cnoeabs.peaks (6.89, 0.60, 11.24 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.52: HE21 GLN 25 + QD1 ILE 56 OK 52 100 60 87 4.3-9.0 11200/3.1=33...(16) HE21 GLN 111 - QD1 ILE 56 poor 20 99 20 - 4.3-10.0 H LEU 29 - QD1 ILE 56 poor 11 89 25 49 5.6-8.3 10882/10595=14...(9) HD2 HIS 14 - QD1 ILE 56 far 5 100 5 - 5.1-16.4 HZ PHE 23 - QD1 ILE 56 far 0 95 0 - 6.7-15.9 HE21 GLN 22 - QD1 ILE 56 far 0 99 0 - 7.0-16.6 Violated in 17 structures by 1.42 A. Peak 11200 from cnoeabs.peaks (6.89, 0.86, 17.79 ppm; 5.55 A): 2 out of 10 assignments used, quality = 0.74: HE21 GLN 25 + QG2 ILE 56 OK 61 100 70 87 3.9-9.7 11199/3.1=67...(11) HE21 GLN 111 + QG2 ILE 56 OK 33 100 65 52 4.9-8.8 4.6/11023=27...(4) H LEU 29 - QG2 ILE 56 far 12 83 15 - 6.6-8.9 HZ PHE 23 - QG2 ILE 56 far 10 97 10 - 4.7-17.3 HD2 HIS 14 - QG2 ILE 56 far 5 99 5 - 5.9-14.6 HE21 GLN 22 - QG2 ILE 56 far 5 97 5 - 6.2-17.3 HE21 GLN 111 - QG2 ILE 101 far 5 48 10 - 6.5-13.1 HD2 HIS 14 - QG2 ILE 101 far 2 47 5 - 6.9-17.0 HE21 GLN 25 - QG2 ILE 101 far 0 48 0 - 9.5-15.9 HZ PHE 23 - QG2 ILE 101 far 0 45 0 - 9.7-22.8 Violated in 4 structures by 0.10 A. Peak 11202 from cnoeabs.peaks (4.04, 0.60, 11.24 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.92: HA GLN 25 + QD1 ILE 56 OK 71 99 80 90 3.1-7.8 5.5/11199=29...(13) HA VAL 63 + QD1 ILE 56 OK 71 97 75 97 4.4-6.6 1798/9869=52...(19) HA LYS 24 - QD1 ILE 56 far 4 73 5 - 1.6-9.6 HA GLU 37 - QD1 ILE 56 far 0 92 0 - 6.5-13.0 HB THR 107 - QD1 ILE 56 far 0 85 0 - 7.9-11.3 HD2 PRO 33 - QD1 ILE 56 far 0 90 0 - 9.8-13.7 Violated in 7 structures by 0.18 A. Peak 11203 from cnoeabs.peaks (4.47, 0.60, 11.24 ppm; 4.88 A): 0 out of 4 assignments used, quality = 0.00: HA ASP 13 - QD1 ILE 56 far 0 71 0 - 7.8-15.0 HA ASP 41 - QD1 ILE 56 far 0 99 0 - 7.9-13.2 HA SER 44 - QD1 ILE 56 far 0 100 0 - 9.3-12.0 HA3 GLY 31 - QD1 ILE 56 far 0 100 0 - 9.7-13.4 Violated in 20 structures by 3.73 A. Peak 11204 from cnoeabs.peaks (4.46, 0.86, 17.79 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.83: HA ILE 58 + QG2 ILE 56 OK 70 73 100 96 2.8-4.6 4.1/10135=79...(9) HA SER 103 + QG2 ILE 101 OK 42 43 100 99 3.2-6.4 3.6/10604=81...(20) HA ILE 58 - QG2 ILE 101 poor 7 29 25 - 5.3-9.1 Violated in 0 structures by 0.00 A. Peak 11205 from cnoeabs.peaks (6.70, 3.87, 59.28 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.99: * QE TYR 27 + HA LYS 36 OK 99 99 100 100 1.9-5.8 4789=74, 9779/3.8=62...(23) HZ PHE 43 - HA LYS 36 far 14 95 15 - 5.7-10.3 QE TYR 70 - HA LYS 36 far 5 100 5 - 5.4-15.2 Violated in 6 structures by 0.11 A. Peak 11206 from cnoeabs.peaks (6.91, 7.20, 133.15 ppm; 5.96 A): 2 out of 7 assignments used, quality = 0.96: H LEU 29 + QD TYR 27 OK 94 99 100 94 4.8-6.9 6115/5.0=81...(10) HE21 GLN 25 + QD TYR 27 OK 36 93 55 71 4.2-9.5 4.4/11462=46...(8) HE21 GLN 22 - QD TYR 27 poor 20 99 20 - 3.3-18.6 HZ PHE 23 - QD TYR 27 poor 17 67 25 - 5.6-16.7 HD2 HIS 14 - QD TYR 27 far 0 97 0 - 9.1-20.5 HE21 GLN 111 - QD TYR 27 far 0 79 0 - 9.7-18.9 QD TYR 112 - QD TYR 27 far 0 74 0 - 9.8-14.9 Violated in 2 structures by 0.01 A. Peak 11207 from cnoeabs.peaks (6.95, 3.87, 59.28 ppm; 5.41 A): 1 out of 3 assignments used, quality = 0.44: QD PHE 38 + HA LYS 36 OK 44 92 50 97 4.5-7.7 6260/6253=62...(12) QD PHE 23 - HA LYS 36 far 10 97 10 - 4.5-15.0 QD TYR 112 - HA LYS 36 far 0 85 0 - 10.0-14.8 Violated in 19 structures by 1.29 A. Peak 11208 from cnoeabs.peaks (3.87, 2.97, 38.91 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.64: HA LYS 36 + HB3 TYR 27 OK 64 100 65 98 4.4-8.7 11205/4.5=50, ~10971=34...(21) HA LYS 36 - HB3 PHE 67 poor 10 33 30 - 4.6-11.3 HA MET 68 - HB3 TYR 27 far 0 60 0 - 8.1-13.0 HA LEU 72 - HB3 PHE 67 far 0 21 0 - 8.4-11.2 HD3 PRO 98 - HB2 PHE 106 far 0 38 0 - 9.0-12.7 Violated in 17 structures by 1.28 A. Peak 11209 from cnoeabs.peaks (7.82, 4.20, 61.03 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: H SER 44 + HA PHE 43 OK 100 100 100 100 3.4-3.6 3.6=100 H SER 44 + HA PHE 45 OK 57 57 100 100 5.1-5.4 6355/3.6=95...(16) H ARG 55 + HA PHE 43 OK 27 73 70 53 6.8-10.2 11212/3.1=29...(4) H TRP 17 - HA ILE 101 far 0 53 0 - 8.7-19.6 Violated in 0 structures by 0.00 A. Peak 11211 from cnoeabs.peaks (4.19, 7.35, 131.53 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.99: HA PHE 43 + QD PHE 43 OK 96 96 100 100 1.6-3.1 3.1=100 HB3 SER 44 + QD PHE 43 OK 45 65 100 69 5.6-7.4 6352/5.0=31...(7) HB2 SER 44 + QD PHE 43 OK 43 65 100 66 5.4-7.3 6352/5.0=31, ~11500=15...(7) HA PHE 38 + QD PHE 43 OK 25 87 100 28 5.3-8.0 ~803=7, 6275/6286=7...(7) HA PHE 67 - QD PHE 43 far 5 99 5 - 8.0-11.4 HA GLU 120 - QD PHE 43 far 0 73 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 11212 from cnoeabs.peaks (7.83, 7.35, 131.53 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: H ARG 55 + QD PHE 43 OK 90 99 95 96 3.9-8.3 10618/10631=89...(8) H SER 44 + QD PHE 43 OK 89 89 100 100 3.8-4.6 5.0=100 H TYR 27 - QD PHE 43 far 14 94 15 - 7.8-11.4 H LEU 26 - QD PHE 43 far 5 99 5 - 7.5-12.5 H TYR 119 - QD PHE 43 far 0 78 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 11214 from cnoeabs.peaks (0.67, 4.20, 61.03 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 66 + HA PHE 43 OK 88 100 90 98 3.8-8.7 8395/6.2=62...(13) QD2 LEU 39 + HA PHE 43 OK 85 100 90 95 4.7-8.6 8130/6.2=52...(10) HB3 LEU 116 + HA PHE 43 OK 29 99 40 74 5.7-10.1 3.2/10828=46, ~4816=18...(8) QD2 LEU 66 - HA PHE 45 far 3 56 5 - 8.1-14.1 HB3 LEU 116 - HA PHE 45 far 0 55 0 - 8.7-13.3 QD2 LEU 39 - HA PHE 45 far 0 56 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 11215 from cnoeabs.peaks (1.66, 4.22, 60.96 ppm; 4.15 A): 2 out of 13 assignments used, quality = 0.99: HD2 LYS 48 + HA PHE 45 OK 94 97 100 97 1.8-3.7 3.0/10671=45...(12) HD3 LYS 48 + HA PHE 45 OK 85 89 100 96 1.7-5.3 3.0/10671=45...(12) HG LEU 97 - HA ILE 101 far 9 60 15 - 4.7-11.5 HB2 LYS 114 - HA PHE 43 far 0 56 0 - 6.5-10.0 HD2 LYS 48 - HA PHE 43 far 0 52 0 - 7.4-10.3 HD3 LYS 48 - HA PHE 43 far 0 45 0 - 7.5-10.9 HD3 LYS 93 - HA ILE 101 far 0 98 0 - 8.2-17.9 HD2 LYS 93 - HA ILE 101 far 0 75 0 - 8.2-18.6 HB2 PRO 57 - HA ILE 101 far 0 98 0 - 8.3-14.8 HD2 LYS 24 - HA ILE 101 far 0 63 0 - 8.5-23.3 HG2 ARG 89 - HA ILE 101 far 0 95 0 - 8.7-15.0 HD2 LYS 24 - HA PHE 43 far 0 30 0 - 8.8-20.5 HB3 LEU 26 - HA PHE 43 far 0 41 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 11216 from cnoeabs.peaks (7.83, 7.00, 129.93 ppm; 6.80 A): 4 out of 10 assignments used, quality = 0.99: H ARG 55 + QE PHE 43 OK 97 99 100 98 2.7-7.3 10618/10632=95...(5) H LEU 26 + QE PHE 43 OK 44 98 60 74 5.7-10.9 5.0/10881=44...(7) H TYR 119 + HZ PHE 45 OK 36 36 100 100 2.9-6.5 2.8/9429=97, ~9428=83...(15) H TYR 27 + QE PHE 43 OK 33 92 65 55 6.2-9.6 11186/4755=28...(7) H TYR 27 - HZ PHE 67 far 14 92 15 - 7.7-13.0 H LEU 26 - HZ PHE 67 poor 7 98 25 28 4.9-13.2 4.8/10550=13, 3.9/4742=9...(4) H SER 44 - HZ PHE 45 far 4 40 10 - 6.8-10.5 H GLY 94 - HZ PHE 67 far 4 77 5 - 7.8-15.4 H SER 44 - QE PHE 43 lone 3 86 100 3 6.0-6.7 H TYR 119 - QE PHE 43 far 0 79 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 11217 from cnoeabs.peaks (4.22, 7.00, 129.93 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.94: HA PHE 43 + QE PHE 43 OK 72 72 100 100 4.0-4.8 4.8=100 HA PHE 67 + HZ PHE 67 OK 57 62 100 92 6.1-6.8 7.2=85, 3.6/5602=36...(4) HA PHE 45 + HZ PHE 45 OK 51 51 100 100 5.6-7.2 6.2=100 HA PHE 67 - QE PHE 43 poor 8 62 45 29 7.5-10.7 8413/8131=12...(5) HA PHE 43 - HZ PHE 45 far 3 32 10 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 11218 from cnoeabs.peaks (2.08, 7.00, 129.93 ppm; 5.41 A): 5 out of 17 assignments used, quality = 0.99: HB VAL 53 + QE PHE 43 OK 93 93 100 100 2.5-4.5 2.1/10632=100...(15) HG2 GLU 122 + HZ PHE 45 OK 50 50 100 100 2.5-6.2 10323=80, 3.0/10322=77...(19) HG2 PRO 118 + HZ PHE 45 OK 44 52 85 99 3.0-7.6 ~10301=54, ~11550=53...(14) HD2 ARG 49 + HZ PHE 45 OK 42 44 95 100 2.6-8.2 10665=90, 9804/2.2=78...(11) HB2 LEU 26 + QE PHE 43 OK 32 95 35 97 5.4-10.3 ~10883=64, 3.1/10881=44...(13) HA ARG 35 - HZ PHE 67 poor 19 64 30 - 5.5-10.7 HB2 LEU 26 - HZ PHE 67 poor 14 95 35 42 4.3-12.4 ~10550=33, 3.2/10550=12 HG2 PRO 33 - HZ PHE 67 far 14 91 15 - 4.7-16.2 HB2 PRO 129 - HZ PHE 45 poor 13 49 80 32 4.5-9.1 3951/11031=15...(4) HA ARG 35 - QE PHE 43 poor 12 64 40 46 5.9-10.2 8100/4755=22...(7) HG3 PRO 33 - HZ PHE 67 far 10 99 10 - 3.9-17.1 HB3 LYS 36 - QE PHE 43 lone 5 99 35 14 5.0-10.7 8114/4755=12, 10614/5576=1 HB3 LYS 36 - HZ PHE 67 far 5 99 5 - 5.8-15.4 HB3 GLN 25 - QE PHE 43 far 5 96 5 - 5.1-12.9 HB3 GLN 25 - HZ PHE 67 far 0 96 0 - 7.2-16.2 HD2 ARG 49 - QE PHE 43 far 0 92 0 - 9.5-13.4 HG2 PRO 118 - QE PHE 43 far 0 100 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 11219 from cnoeabs.peaks (1.06, 7.00, 129.93 ppm; 4.10 A): 2 out of 10 assignments used, quality = 0.99: QG2 VAL 53 + QE PHE 43 OK 98 98 100 100 1.8-3.7 9809=98, 2.1/10632=84...(18) QD2 LEU 26 + QE PHE 43 OK 64 93 70 97 2.8-8.6 10883/2.2=73, 10881=45...(18) HG2 ARG 35 - HZ PHE 67 far 5 98 5 - 4.2-12.1 QD2 LEU 26 - HZ PHE 67 far 5 93 5 - 4.9-11.7 HB2 LEU 116 - QE PHE 43 far 3 67 5 - 4.8-9.6 HG3 LYS 114 - QE PHE 43 far 0 97 0 - 5.8-10.0 HB2 LEU 116 - HZ PHE 45 far 0 29 0 - 5.9-10.6 HG2 ARG 35 - QE PHE 43 far 0 98 0 - 6.2-12.0 QG2 VAL 53 - HZ PHE 45 far 0 49 0 - 7.7-12.0 HB2 LEU 116 - HZ PHE 67 far 0 67 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 11220 from cnoeabs.peaks (0.91, 7.00, 129.93 ppm; 4.24 A): 1 out of 14 assignments used, quality = 0.99: QG1 VAL 53 + QE PHE 43 OK 99 99 100 100 1.9-4.7 10632=99, 2.1/9809=82...(18) QD2 LEU 29 - HZ PHE 67 poor 20 99 20 - 4.2-8.9 QG2 VAL 63 - QE PHE 43 poor 6 89 35 21 5.2-8.9 10990/9904=6...(7) QG1 VAL 63 - QE PHE 43 far 5 99 5 - 5.4-9.8 QD2 LEU 29 - QE PHE 43 far 0 99 0 - 6.6-10.5 HB2 LEU 64 - QE PHE 43 far 0 98 0 - 7.0-9.9 QG2 ILE 91 - HZ PHE 67 far 0 89 0 - 7.6-10.0 QG2 VAL 80 - HZ PHE 45 far 0 41 0 - 8.6-12.7 QG1 VAL 53 - HZ PHE 45 far 0 51 0 - 8.9-12.7 QG2 ILE 136 - QE PHE 43 far 0 62 0 - 9.0-14.7 QG2 ILE 136 - HZ PHE 45 far 0 26 0 - 9.3-15.5 QG2 VAL 63 - HZ PHE 67 far 0 89 0 - 9.3-15.4 HB2 LEU 108 - QE PHE 43 far 0 86 0 - 9.4-13.8 QG2 ILE 91 - QE PHE 43 far 0 89 0 - 10.0-12.2 Violated in 7 structures by 0.07 A. Peak 11221 from cnoeabs.peaks (0.66, 7.00, 129.93 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 66 + QE PHE 43 OK 96 98 100 98 1.8-5.6 8395/2.2=59...(22) QD2 LEU 39 + QE PHE 43 OK 91 98 95 97 1.7-5.8 8130/2.2=50, 8131=44...(18) QD2 LEU 64 - QE PHE 43 poor 12 59 20 - 4.9-7.9 QD2 LEU 39 - HZ PHE 67 far 5 98 5 - 5.7-10.8 HB3 LEU 116 - QE PHE 43 far 4 86 5 - 5.7-9.7 QD1 LEU 126 - HZ PHE 67 far 0 75 0 - 6.0-11.9 HB3 LEU 116 - HZ PHE 45 far 0 40 0 - 7.1-10.7 QD2 LEU 66 - HZ PHE 45 far 0 49 0 - 8.0-14.0 QD2 LEU 39 - HZ PHE 45 far 0 50 0 - 8.0-12.6 QD1 LEU 126 - HZ PHE 45 far 0 33 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 11222 from cnoeabs.peaks (0.59, 7.00, 129.93 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: QD1 ILE 56 + QE PHE 43 OK 99 99 100 100 1.7-4.6 8260/2.2=99, ~10606=47...(13) QD1 LEU 66 + QE PHE 43 OK 89 89 100 100 2.9-5.3 ~8395=80, 9893/8163=61...(19) QG1 VAL 71 + HZ PHE 67 OK 88 96 100 91 3.2-5.6 8527/2.2=50, 2.1/8525=41...(8) QD2 LEU 79 - HZ PHE 45 poor 11 28 40 - 6.4-11.3 QD2 LEU 79 - QE PHE 43 far 0 64 0 - 8.4-11.0 QD1 LEU 132 - HZ PHE 45 far 0 51 0 - 8.7-12.3 QG2 ILE 58 - QE PHE 43 far 0 92 0 - 8.9-11.2 QD1 ILE 56 - HZ PHE 67 far 0 99 0 - 9.3-14.5 QD1 LEU 66 - HZ PHE 45 far 0 42 0 - 9.9-12.9 QD1 LEU 66 - HZ PHE 67 far 0 89 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 11224 from cnoeabs.peaks (0.30, 7.00, 129.93 ppm; 5.46 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 42 + QE PHE 43 OK 99 99 100 100 3.0-6.0 8163=79, 6330/6.2=47...(15) QD2 LEU 42 + HZ PHE 45 OK 23 51 50 92 3.8-8.5 ~10738=48, 2.1/10737=43...(10) QD2 LEU 42 - HZ PHE 67 far 0 99 0 - 7.7-12.7 QD1 ILE 91 - HZ PHE 67 far 0 82 0 - 9.0-11.6 Violated in 2 structures by 0.01 A. Peak 11225 from cnoeabs.peaks (7.19, 3.51, 38.81 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 11226 from cnoeabs.peaks (6.32, 3.51, 38.81 ppm; 6.71 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HB2 PHE 45 OK 100 100 100 100 2.9-7.8 4753/2.4=93...(8) Violated in 2 structures by 0.09 A. Peak 11227 from cnoeabs.peaks (6.34, 3.46, 38.81 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.62: QD TYR 119 + HB3 PHE 45 OK 62 65 95 99 2.4-8.3 2.2/11502=67, ~9818=64...(8) Violated in 3 structures by 0.23 A. Peak 11228 from cnoeabs.peaks (4.76, 7.01, 129.35 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.39: HA TYR 117 + HZ PHE 45 OK 39 90 45 96 6.7-9.7 10722/2.2=83...(7) Violated in 19 structures by 1.45 A. Peak 11229 from cnoeabs.peaks (3.09, 7.01, 129.35 ppm; 6.12 A): 2 out of 5 assignments used, quality = 1.00: HA TYR 119 + HZ PHE 45 OK 100 100 100 100 2.5-4.5 9429=99, 9428/2.2=99...(16) HD3 ARG 49 + HZ PHE 45 OK 99 99 100 100 2.5-7.4 9828/2.2=97...(15) HE3 LYS 34 - HZ PHE 67 poor 12 30 80 51 2.9-17.4 ~9800=23, ~10800=19...(7) HB3 ASP 30 - HZ PHE 67 lone 2 44 65 6 2.7-12.1 8450/4828=5 HE3 LYS 34 - HZ PHE 45 far 0 63 0 - 8.8-27.0 Violated in 0 structures by 0.00 A. Peak 11230 from cnoeabs.peaks (1.94, 7.01, 129.35 ppm; 5.43 A): 3 out of 4 assignments used, quality = 1.00: HB3 GLU 122 + HZ PHE 45 OK 100 100 100 100 3.2-5.2 10322=100, 10321/2.2=94...(19) HB2 PRO 118 + HZ PHE 45 OK 66 78 85 99 2.0-8.7 ~10301=59, ~11550=49...(19) HB2 LYS 34 + HZ PHE 67 OK 21 42 55 92 5.2-14.2 9796/2.2=53, ~9795=46...(12) HB3 LEU 132 - HZ PHE 45 far 0 85 0 - 8.1-13.1 Violated in 0 structures by 0.00 A. Peak 11236 from cnoeabs.peaks (8.03, 7.08, 133.19 ppm; 6.18 A): 1 out of 2 assignments used, quality = 0.58: H VAL 73 + QD TYR 70 OK 58 60 100 96 4.8-6.2 ~6771=57, ~11538=51...(11) H GLN 133 - QD TYR 70 far 0 87 0 - 8.8-14.0 Violated in 1 structures by 0.00 A. Peak 11237 from cnoeabs.peaks (7.24, 7.14, 131.28 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 106 + QD PHE 106 OK 99 99 100 100 3.8-3.8 3.8=100 QD PHE 45 + QE PHE 45 OK 30 30 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 11238 from cnoeabs.peaks (7.24, 7.28, 131.68 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 11240 from cnoeabs.peaks (1.06, 7.28, 131.68 ppm; 6.03 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 110 - QE PHE 106 poor 17 68 25 - 2.9-10.1 HG3 LYS 114 - QE PHE 106 far 5 99 5 - 6.7-16.6 HG13 ILE 91 - QE PHE 106 far 0 97 0 - 9.3-15.2 Violated in 16 structures by 1.97 A. Peak 11241 from cnoeabs.peaks (2.69, 7.16, 118.50 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + QE TYR 115 OK 100 100 100 100 4.4-4.5 4.5=100 HB2 PHE 43 + QE TYR 115 OK 20 100 25 81 7.5-9.8 8241/9808=33...(8) HB3 ASP 16 - QE TYR 115 far 0 97 0 - 8.7-17.9 HB3 ASP 13 - QE TYR 115 far 0 100 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (4.40, 0.63, 25.34 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 57 + QD2 LEU 64 OK 100 100 100 100 3.5-5.5 2.3/10593=93...(22) HA ILE 58 + QD2 LEU 64 OK 51 63 100 82 4.2-6.5 11448/9845=31...(11) HA ASN 96 - QD2 LEU 64 poor 19 63 30 - 1.8-11.6 HB THR 18 - QD2 LEU 64 far 0 81 0 - 8.8-18.2 HA ASP 40 - QD2 LEU 64 far 0 83 0 - 9.5-14.1 Violated in 1 structures by 0.01 A. Peak 11244 from cnoeabs.peaks (4.63, 0.63, 25.34 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 111 + QD2 LEU 64 OK 97 97 100 100 3.8-5.2 10181=78, 3.9/8373=70...(22) HA GLN 62 - QD2 LEU 64 far 0 63 0 - 7.8-9.1 HG1 THR 110 - QD2 LEU 64 far 0 97 0 - 7.9-9.0 HA ASP 16 - QD2 LEU 64 far 0 99 0 - 8.1-15.6 Violated in 5 structures by 0.06 A. Peak 11246 from cnoeabs.peaks (9.99, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HE1 TRP 17 + HA3 GLY 15 OK 71 100 80 88 4.2-10.8 8033/1.8=53, 8033=39...(4) HE1 TRP 17 + HA2 GLY 15 OK 70 100 80 88 2.5-10.2 8033/1.8=47, 8033=44...(4) Violated in 4 structures by 0.39 A. Peak 11247 from cnoeabs.peaks (10.00, 2.99, 30.32 ppm; 6.57 A): 1 out of 1 assignment used, quality = 0.78: HE1 TRP 17 + HB3 HIS 14 OK 78 89 90 98 2.0-9.0 2.8/11248=81...(3) Violated in 8 structures by 0.45 A. Peak 11248 from cnoeabs.peaks (7.30, 2.99, 30.32 ppm; 6.24 A): 1 out of 5 assignments used, quality = 0.42: HZ2 TRP 17 + HB3 HIS 14 OK 42 96 50 87 3.7-10.1 2.8/11247=69, 5526/11249=58 H PHE 67 - HB3 HIS 14 far 0 100 0 - 7.8-21.6 QD TYR 115 - HB3 HIS 14 far 0 97 0 - 8.2-19.3 QE PHE 106 - HB3 HIS 14 far 0 93 0 - 8.3-25.1 H ARG 35 - HB3 HIS 14 far 0 92 0 - 9.3-27.1 Violated in 14 structures by 1.36 A. Peak 11249 from cnoeabs.peaks (7.06, 2.99, 30.32 ppm; 6.64 A): 1 out of 2 assignments used, quality = 0.84: HD1 TRP 17 + HB3 HIS 14 OK 84 99 90 94 2.4-9.8 2.6/11247=80, 5526/11248=69 H MET 68 - HB3 HIS 14 far 0 98 0 - 9.8-22.1 Violated in 8 structures by 0.48 A. Peak 11252 from cnoeabs.peaks (9.99, 2.22, 31.89 ppm; 6.27 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HB3 PRO 12 OK 100 100 100 100 2.6-5.2 8040/1.8=100...(11) Violated in 0 structures by 0.00 A. Peak 11253 from cnoeabs.peaks (7.02, 4.33, 63.12 ppm; 6.13 A): 1 out of 1 assignment used, quality = 0.62: HH2 TRP 17 + HA PRO 12 OK 62 78 80 100 3.3-9.1 ~9771=67, ~11048=66...(7) Violated in 10 structures by 0.76 A. Peak 11254 from cnoeabs.peaks (7.02, 1.92, 27.30 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.82: HH2 TRP 17 + HG2 PRO 12 OK 58 68 85 100 4.1-9.9 2.5/10665=96, ~9771=78...(8) HH2 TRP 17 + HG3 PRO 12 OK 58 68 85 100 3.5-9.0 ~10665=81, ~9771=78...(9) QE PHE 43 - HG3 PRO 12 far 0 68 0 - 8.8-20.0 QE PHE 43 - HG2 PRO 52 far 0 50 0 - 9.2-11.0 QE PHE 43 - HG2 PRO 12 far 0 68 0 - 9.7-21.4 Violated in 4 structures by 0.21 A. Peak 11258 from cnoeabs.peaks (5.02, 3.65, 66.86 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 92 + HA THR 92 OK 100 100 100 100 3.4-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 11260 from cnoeabs.peaks (4.28, 1.14, 21.59 ppm; 2.84 A): 2 out of 7 assignments used, quality = 0.88: * HA THR 18 + QG2 THR 18 OK 83 96 100 86 2.0-3.2 10851=78, 3.0/11271=30, ~10851=9 HA ARG 89 + QG2 THR 92 OK 26 31 100 84 1.8-4.3 2999/2.1=32, 8947=31...(12) HB THR 99 - QG2 THR 92 poor 10 33 30 - 3.2-8.3 HA SER 100 - QG2 THR 92 far 0 23 0 - 5.8-9.3 HA LEU 95 - QG2 THR 18 far 0 99 0 - 6.3-22.1 HA LEU 95 - QG2 THR 92 far 0 36 0 - 6.3-7.3 HB THR 99 - QG2 THR 18 far 0 94 0 - 7.4-21.4 Violated in 2 structures by 0.02 A. Peak 11262 from cnoeabs.peaks (4.38, 1.14, 21.59 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA ASP 30 - QG2 THR 18 far 10 98 10 - 3.9-20.4 HA ASN 96 - QG2 THR 92 far 0 38 0 - 5.0-7.8 HA ASN 96 - QG2 THR 18 far 0 100 0 - 5.6-18.3 HA ASP 65 - QG2 THR 18 far 0 71 0 - 6.3-17.3 HA ASP 65 - QG2 THR 92 far 0 22 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 11263 from cnoeabs.peaks (1.14, 4.38, 70.33 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + HB THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 11264 from cnoeabs.peaks (4.29, 4.38, 70.33 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 18 + HB THR 18 OK 99 99 100 100 2.3-3.0 3.0=100 HA LEU 95 - HB THR 18 far 0 75 0 - 7.7-25.2 HA ILE 56 - HB THR 18 far 0 91 0 - 8.4-22.0 Violated in 0 structures by 0.00 A. Peak 11265 from cnoeabs.peaks (4.38, 4.38, 70.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 18 + HB THR 18 OK 100 100 - 100 Peak 11266 from cnoeabs.peaks (1.14, 4.29, 61.03 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + HA THR 18 OK 100 100 100 100 2.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 11267 from cnoeabs.peaks (4.28, 4.29, 61.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA THR 18 + HA THR 18 OK 99 99 - 100 Peak 11268 from cnoeabs.peaks (4.39, 4.29, 61.03 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 18 + HA THR 18 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 30 - HA THR 18 far 5 100 5 - 3.4-22.8 HA ASN 96 - HA THR 18 far 0 97 0 - 9.3-21.2 HA PRO 57 - HA THR 18 far 0 76 0 - 9.4-20.2 Violated in 0 structures by 0.00 A. Peak 11269 from cnoeabs.peaks (7.10, 4.29, 61.03 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 11270 from cnoeabs.peaks (7.11, 4.38, 70.33 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 11271 from cnoeabs.peaks (8.30, 1.14, 21.59 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.92: * H THR 18 + QG2 THR 18 OK 92 100 100 92 2.1-4.0 4.0=70, 3.0/10851=64 H THR 99 - QG2 THR 92 poor 15 34 60 73 3.9-6.8 3.0/10163=39...(11) H GLN 25 - QG2 THR 18 far 3 63 5 - 4.4-15.5 H LEU 64 - QG2 THR 92 far 0 33 0 - 5.8-9.5 H LEU 64 - QG2 THR 18 far 0 96 0 - 6.2-16.3 H THR 99 - QG2 THR 18 far 0 96 0 - 7.1-19.6 H VAL 71 - QG2 THR 92 far 0 37 0 - 8.1-9.8 Violated in 7 structures by 0.07 A. Peak 11272 from cnoeabs.peaks (8.29, 4.38, 70.33 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.99: H THR 18 + HB THR 18 OK 99 99 100 100 2.5-4.0 3.9=100 H GLN 25 - HB THR 18 far 0 77 0 - 6.3-18.7 H LEU 64 - HB THR 18 far 0 99 0 - 6.4-17.9 H THR 99 - HB THR 18 far 0 88 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 11273 from cnoeabs.peaks (8.28, 4.29, 61.03 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.85: H THR 18 + HA THR 18 OK 85 85 100 100 2.3-2.9 3.0=100 H GLN 25 - HA THR 18 far 0 98 0 - 7.1-17.0 H ASP 32 - HA THR 18 far 0 78 0 - 8.8-23.3 H LEU 64 - HA THR 18 far 0 99 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 11289 from cnoeabs.peaks (6.54, 0.58, 16.80 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 22 - QG2 ILE 58 far 15 99 15 - 5.9-20.8 Violated in 18 structures by 5.43 A. Peak 11296 from cnoeabs.peaks (4.58, 1.26, 25.29 ppm; 5.54 A): 0 out of 4 assignments used, quality = 0.00: HA MET 59 - HG2 LYS 61 poor 14 71 20 - 6.6-9.1 HA MET 59 - HG3 LYS 61 far 0 67 0 - 7.9-9.0 HA HIS 10 - HG3 LYS 61 far 0 64 0 - 9.4-16.1 HA HIS 10 - HG2 LYS 61 far 0 68 0 - 9.4-16.1 Violated in 20 structures by 1.41 A. Peak 11298 from cnoeabs.peaks (5.02, 3.06, 38.91 ppm; 6.21 A): 0 out of 1 assignment used, quality = 0.00: HG1 THR 92 - HB3 ASP 65 far 0 65 0 - 8.3-13.1 Violated in 20 structures by 4.42 A. Peak 11299 from cnoeabs.peaks (5.03, 2.97, 38.91 ppm; 6.18 A): 0 out of 1 assignment used, quality = 0.00: HG1 THR 92 - HB2 PHE 106 far 0 58 0 - 9.0-12.6 Violated in 20 structures by 4.98 A. Peak 11300 from cnoeabs.peaks (7.33, 4.55, 55.40 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.87: H ASP 30 + HA GLU 28 OK 87 87 100 100 3.5-5.7 6127/3.6=87, 4.8/8058=86...(5) H ARG 109 - HA MET 59 far 4 40 10 - 7.5-11.8 H ARG 35 - HA GLU 28 lone 2 92 25 9 4.7-11.6 378/8058=7 QD TYR 115 - HA MET 59 far 0 37 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 11303 from cnoeabs.peaks (4.42, 0.91, 21.64 ppm; 4.25 A): 1 out of 8 assignments used, quality = 0.92: HA ILE 58 + QG1 VAL 63 OK 92 92 100 100 3.5-4.8 8363/2.1=84, 3.2/8272=65...(22) HA PRO 57 - QG1 VAL 63 far 5 99 5 - 4.2-8.2 HA PRO 57 - QG1 VAL 53 far 3 62 5 - 5.2-9.5 HA ASP 40 - QG1 VAL 53 far 0 63 0 - 6.2-10.6 HA ASP 30 - QG1 VAL 63 far 0 60 0 - 6.8-11.3 HA PRO 33 - QG1 VAL 63 far 0 99 0 - 7.7-15.1 HA ASP 40 - QG1 VAL 63 far 0 99 0 - 7.9-14.8 HA ILE 58 - QG1 VAL 53 far 0 54 0 - 8.7-12.1 Violated in 7 structures by 0.07 A. Peak 11305 from cnoeabs.peaks (4.31, 0.91, 22.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.32: HA ILE 56 + QG1 VAL 53 OK 32 100 70 45 3.7-6.4 3.8/11612=16...(6) HA PRO 12 - QG1 VAL 63 far 6 57 10 - 4.0-13.7 HA THR 18 - QG1 VAL 63 far 4 44 10 - 4.7-11.7 HA ILE 56 - QG1 VAL 63 far 3 65 5 - 3.7-7.5 HA TYR 70 - QG1 VAL 53 far 0 95 0 - 9.5-14.0 Violated in 16 structures by 0.96 A. Peak 11306 from cnoeabs.peaks (4.35, 0.93, 20.65 ppm; 5.45 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 65 + QG2 VAL 63 OK 100 100 100 100 2.5-5.8 3.0/11453=84...(21) HA ASN 96 - QG2 VAL 63 poor 16 78 35 57 5.1-11.6 ~10935=46, ~10932=7...(7) HB THR 18 - QG2 VAL 63 poor 15 60 25 - 3.3-15.4 HA PRO 12 - QG2 VAL 63 far 3 60 5 - 5.6-14.3 HA TYR 70 - QG2 VAL 63 far 0 60 0 - 9.5-13.2 Violated in 1 structures by 0.02 A. Peak 11308 from cnoeabs.peaks (4.06, 1.90, 33.14 ppm; 4.19 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 25 + HB2 LYS 24 OK 50 89 90 63 3.6-6.0 11309/1.8=26, 10877=13...(11) HA LEU 26 - HB2 LYS 24 poor 19 97 20 - 4.4-8.1 HA LYS 34 - HB2 LYS 24 far 0 93 0 - 8.4-17.2 HD2 PRO 33 - HB2 LYS 24 far 0 99 0 - 8.6-15.8 HA GLU 90 - HB2 LYS 24 far 0 89 0 - 9.4-22.8 HA VAL 53 - HB2 LYS 24 far 0 83 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 11309 from cnoeabs.peaks (4.06, 1.80, 33.14 ppm; 4.12 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 25 + HB3 LYS 24 OK 51 89 85 68 3.9-5.9 11308/1.8=25...(11) HA LEU 26 - HB3 LYS 24 far 0 97 0 - 6.0-8.0 HA GLU 90 - HB3 LYS 24 far 0 89 0 - 8.0-21.7 HA VAL 53 - HB3 LYS 24 far 0 83 0 - 8.8-21.4 HD2 PRO 33 - HB3 LYS 24 far 0 99 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 11310 from cnoeabs.peaks (4.06, 1.41, 24.28 ppm; 3.48 A): 1 out of 11 assignments used, quality = 0.98: * HA LYS 24 + HG2 LYS 24 OK 98 100 100 98 2.1-4.0 10890=80, 11312/11364=60...(6) HA GLU 90 - HG3 LYS 93 poor 15 76 20 - 1.8-7.2 HA GLN 25 - HG2 LYS 24 far 13 89 15 - 3.5-6.9 HA LEU 26 - HG2 LYS 24 far 5 97 5 - 4.9-9.2 HA LYS 24 - HG3 LYS 93 far 0 91 0 - 6.5-21.1 HA GLN 25 - HG3 LYS 93 far 0 76 0 - 7.0-17.2 HA VAL 53 - HG2 LYS 24 far 0 83 0 - 7.1-23.0 HD2 PRO 33 - HG2 LYS 24 far 0 99 0 - 7.7-16.3 HA GLU 90 - HG2 LYS 24 far 0 89 0 - 8.0-23.4 HA LEU 26 - HG3 LYS 93 far 0 85 0 - 8.5-15.4 HA LYS 34 - HG2 LYS 24 far 0 93 0 - 8.7-18.4 Violated in 11 structures by 0.12 A. Peak 11311 from cnoeabs.peaks (4.06, 1.30, 24.28 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.99: * HA LYS 24 + HG3 LYS 24 OK 99 100 100 99 2.1-4.3 11310/1.8=78, 4.0=75...(8) HA GLN 25 - HG3 LYS 24 poor 13 89 30 48 3.5-7.0 11309/3.0=16, ~11360=16...(4) HA LEU 26 - HG3 LYS 24 far 5 97 5 - 4.6-9.0 HD2 PRO 33 - HG3 LYS 24 far 0 99 0 - 7.1-17.4 HA GLU 90 - HG3 LYS 24 far 0 89 0 - 7.9-23.5 HA VAL 53 - HG3 LYS 24 far 0 83 0 - 7.9-21.7 HA LYS 34 - HG3 LYS 24 far 0 93 0 - 8.5-18.8 Violated in 6 structures by 0.08 A. Peak 11312 from cnoeabs.peaks (4.06, 1.63, 29.31 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.99: * HA LYS 24 + HD2 LYS 24 OK 99 100 100 99 1.9-4.1 11319=74, 11310/11364=56...(7) HA GLN 25 - HD2 LYS 24 far 4 89 5 - 4.2-7.3 HA LEU 26 - HD2 LYS 24 far 0 97 0 - 5.9-9.7 HA VAL 53 - HD2 LYS 24 far 0 83 0 - 7.4-23.5 HD2 PRO 33 - HD2 LYS 24 far 0 99 0 - 8.7-17.4 HA GLU 90 - HD2 LYS 24 far 0 89 0 - 8.9-24.7 Violated in 10 structures by 0.16 A. Peak 11313 from cnoeabs.peaks (4.06, 4.06, 59.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 24 + HA LYS 24 OK 100 100 - 100 Peak 11314 from cnoeabs.peaks (3.06, 4.06, 59.94 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.25: HB3 ASP 65 + HA LYS 24 OK 25 93 40 68 4.4-8.8 10901/11310=37...(13) HE2 LYS 34 - HA LYS 24 poor 20 100 20 - 4.3-15.2 HB2 TYR 27 - HA LYS 24 poor 13 100 30 42 2.9-10.4 3.9/11347=12...(7) HE3 LYS 34 - HA LYS 24 far 10 100 10 - 4.4-15.5 HB2 PHE 67 - HA LYS 24 far 5 93 5 - 5.7-12.4 HB3 ASP 30 - HA LYS 24 lone 3 96 40 7 3.5-13.8 8450/11317=3, 8446/463=1 HB2 HIS 10 - HA LYS 24 far 0 100 0 - 8.7-30.8 Violated in 20 structures by 2.03 A. Peak 11315 from cnoeabs.peaks (2.93, 4.06, 59.94 ppm; 4.19 A): 0 out of 8 assignments used, quality = 0.00: HE3 LYS 93 - HA LYS 24 far 15 99 15 - 5.4-23.6 HB2 HIS 14 - HA LYS 24 far 10 99 10 - 4.1-23.2 HD2 ARG 35 - HA LYS 24 far 8 83 10 - 4.4-11.4 HB3 PHE 67 - HA LYS 24 poor 6 83 25 27 4.6-11.0 1.8/10869=10...(8) HE2 LYS 93 - HA LYS 24 far 0 87 0 - 5.9-23.9 HE3 LYS 61 - HA LYS 24 far 0 100 0 - 6.0-21.4 HE2 LYS 61 - HA LYS 24 far 0 100 0 - 6.6-22.2 HB2 TYR 115 - HA LYS 24 far 0 85 0 - 7.7-18.6 Violated in 18 structures by 1.02 A. Peak 11316 from cnoeabs.peaks (2.13, 4.06, 59.94 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.44: HG LEU 29 + HA LYS 24 OK 44 81 85 64 2.7-9.2 9777=19, 2.1/8060=17...(7) HG2 GLN 111 - HA LYS 24 far 0 99 0 - 9.4-16.9 Violated in 10 structures by 0.78 A. Peak 11317 from cnoeabs.peaks (1.90, 4.06, 59.94 ppm; 3.46 A): 1 out of 10 assignments used, quality = 1.00: HB2 LYS 24 + HA LYS 24 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 68 - HA LYS 24 poor 18 99 30 61 3.0-12.2 11328/3.0=12, 1995/463=8...(18) HB2 GLN 62 - HA LYS 24 far 7 65 10 - 4.5-15.1 HB2 LYS 36 - HA LYS 24 far 0 68 0 - 5.5-15.3 HG3 PRO 12 - HA LYS 24 far 0 73 0 - 6.1-25.9 HB2 MET 59 - HA LYS 24 far 0 83 0 - 6.5-15.7 HG2 PRO 12 - HA LYS 24 far 0 65 0 - 7.1-24.3 HB3 LEU 69 - HA LYS 24 far 0 99 0 - 7.3-14.0 HB3 GLN 111 - HA LYS 24 far 0 100 0 - 7.9-16.4 HB3 LYS 93 - HA LYS 24 far 0 99 0 - 8.2-20.2 Violated in 0 structures by 0.00 A. Peak 11318 from cnoeabs.peaks (1.78, 4.06, 59.94 ppm; 3.86 A): 1 out of 11 assignments used, quality = 0.81: HB3 LYS 24 + HA LYS 24 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HA LYS 24 far 14 90 15 - 4.3-13.0 HG LEU 39 - HA LYS 24 far 5 100 5 - 4.8-12.5 HG2 PRO 57 - HA LYS 24 far 5 99 5 - 4.9-16.8 HG LEU 72 - HA LYS 24 far 5 99 5 - 4.5-17.8 HB3 ARG 35 - HA LYS 24 far 5 98 5 - 2.8-10.6 HB2 PRO 12 - HA LYS 24 far 4 89 5 - 4.1-25.9 HG LEU 95 - HA LYS 24 far 4 87 5 - 3.7-14.7 HD3 LYS 34 - HA LYS 24 far 0 90 0 - 5.8-12.9 HB3 MET 59 - HA LYS 24 far 0 100 0 - 5.9-14.2 HB3 ARG 55 - HA LYS 24 far 0 100 0 - 8.7-18.9 Violated in 0 structures by 0.00 A. Peak 11319 from cnoeabs.peaks (1.63, 4.06, 59.94 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: HD2 LYS 24 + HA LYS 24 OK 100 100 100 100 1.9-4.1 11312=100...(7) HB3 LEU 26 - HA LYS 24 far 10 99 10 - 4.4-8.6 HB3 LEU 64 - HA LYS 24 far 5 95 5 - 4.9-13.6 HB2 LEU 97 - HA LYS 24 far 4 73 5 - 4.2-15.0 HG3 LYS 34 - HA LYS 24 far 0 100 0 - 6.1-13.2 HB2 PRO 57 - HA LYS 24 far 0 83 0 - 7.0-17.4 HG LEU 108 - HA LYS 24 far 0 78 0 - 7.0-16.3 HD3 LYS 93 - HA LYS 24 far 0 81 0 - 7.1-21.5 Violated in 4 structures by 0.02 A. Peak 11320 from cnoeabs.peaks (1.44, 4.06, 59.94 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.61: HG2 LYS 24 + HA LYS 24 OK 61 63 100 97 2.1-4.0 4.0=69, 1.8/11311=61...(5) HG2 LYS 36 - HA LYS 24 far 3 63 5 - 4.2-16.0 HG3 LYS 93 - HA LYS 24 far 0 71 0 - 6.5-21.1 HB3 LEU 66 - HA LYS 24 far 0 96 0 - 7.1-13.3 HG12 ILE 91 - HA LYS 24 far 0 93 0 - 9.1-19.8 Violated in 10 structures by 0.08 A. Peak 11321 from cnoeabs.peaks (1.31, 4.06, 59.94 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 24 + HA LYS 24 OK 100 100 100 100 2.1-4.3 4.0=100 HG12 ILE 58 - HA LYS 24 far 0 73 0 - 7.0-18.2 QB ALA 104 - HA LYS 24 far 0 63 0 - 7.4-16.7 QB ALA 60 - HA LYS 24 far 0 60 0 - 7.9-15.1 HG13 ILE 58 - HA LYS 24 far 0 85 0 - 8.2-17.9 Violated in 2 structures by 0.02 A. Peak 11322 from cnoeabs.peaks (1.90, 1.90, 33.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 24 + HB2 LYS 24 OK 100 100 - 100 Peak 11323 from cnoeabs.peaks (1.81, 1.90, 33.14 ppm; 4.11 A): 2 out of 9 assignments used, quality = 0.98: HB3 LYS 24 + HB2 LYS 24 OK 97 97 100 100 1.8-1.8 1.8=100 HB3 MET 68 + HB2 LYS 24 OK 34 92 40 92 2.0-14.8 2.9/1989=20, ~11372=17...(26) HG LEU 72 - HB2 LYS 24 far 11 73 15 - 4.1-19.3 HD3 LYS 34 - HB2 LYS 24 far 9 90 10 - 3.9-15.7 HG2 PRO 57 - HB2 LYS 24 far 7 71 10 - 2.7-16.7 HD2 LYS 34 - HB2 LYS 24 far 5 90 5 - 4.0-15.9 HB3 LEU 72 - HB2 LYS 24 far 0 100 0 - 6.1-20.0 HB2 MET 11 - HB2 LYS 24 far 0 99 0 - 8.1-24.9 HD3 LYS 36 - HB2 LYS 24 far 0 95 0 - 8.3-15.8 Violated in 0 structures by 0.00 A. Peak 11324 from cnoeabs.peaks (1.63, 1.90, 33.14 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: HD2 LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.0-3.6 3.7=100 HB2 MET 68 + HB2 LYS 24 OK 23 60 45 87 2.2-13.0 2.9/1989=19...(24) HB2 LEU 97 - HB2 LYS 24 far 10 65 15 - 4.0-15.0 HB3 LEU 26 - HB2 LYS 24 far 5 100 5 - 3.6-10.0 HB3 LEU 64 - HB2 LYS 24 far 5 90 5 - 2.4-14.2 HB2 PRO 57 - HB2 LYS 24 far 4 89 5 - 5.1-17.4 HG LEU 108 - HB2 LYS 24 far 4 71 5 - 5.5-17.4 HD3 LYS 93 - HB2 LYS 24 far 0 87 0 - 5.8-22.4 HG3 LYS 34 - HB2 LYS 24 far 0 100 0 - 6.3-15.5 Violated in 0 structures by 0.00 A. Peak 11325 from cnoeabs.peaks (1.42, 1.90, 33.14 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.97: HG2 LYS 24 + HB2 LYS 24 OK 97 97 100 100 2.2-3.0 3.0=100 HG2 LYS 36 - HB2 LYS 24 far 5 97 5 - 6.1-17.6 HB2 ARG 35 - HB2 LYS 24 far 4 89 5 - 6.0-12.3 HG3 LYS 93 - HB2 LYS 24 far 0 99 0 - 6.1-21.6 HG LEU 116 - HB2 LYS 24 far 0 85 0 - 7.6-17.0 HD2 LYS 114 - HB2 LYS 24 far 0 93 0 - 8.0-22.9 HG12 ILE 91 - HB2 LYS 24 far 0 100 0 - 9.3-21.4 Violated in 0 structures by 0.00 A. Peak 11326 from cnoeabs.peaks (1.31, 1.90, 33.14 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 60 - HB2 LYS 24 far 0 60 0 - 5.9-14.5 QB ALA 104 - HB2 LYS 24 far 0 63 0 - 6.6-17.0 HG12 ILE 58 - HB2 LYS 24 far 0 73 0 - 7.6-17.0 HG13 ILE 58 - HB2 LYS 24 far 0 85 0 - 8.6-16.7 Violated in 0 structures by 0.00 A. Peak 11327 from cnoeabs.peaks (2.94, 1.80, 33.14 ppm; 6.05 A): 3 out of 8 assignments used, quality = 0.99: HE3 LYS 93 + HB3 LYS 24 OK 90 100 90 100 3.6-23.3 11335/3.0=95...(21) HE2 LYS 93 + HB3 LYS 24 OK 87 97 90 100 4.4-23.5 ~11335=87, ~10891=86...(25) HB3 PHE 67 + HB3 LYS 24 OK 36 95 40 96 3.8-11.6 11315/3.0=94, ~10869=14...(5) HE2 LYS 61 - HB3 LYS 24 far 10 100 10 - 5.6-20.1 HE3 LYS 61 - HB3 LYS 24 far 10 100 10 - 6.0-19.3 HB2 HIS 14 - HB3 LYS 24 far 9 93 10 - 5.0-22.4 HD2 ARG 35 - HB3 LYS 24 far 7 65 10 - 6.6-12.8 HB2 TYR 115 - HB3 LYS 24 far 5 96 5 - 6.9-18.6 Violated in 3 structures by 0.28 A. Peak 11328 from cnoeabs.peaks (1.90, 1.80, 33.14 ppm; 3.12 A): 2 out of 11 assignments used, quality = 1.00: HB2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB3 LYS 24 OK 26 99 40 65 2.7-12.0 11336/3.0=8, 1996/1989=8...(21) HB2 GLN 62 - HB3 LYS 24 poor 20 65 30 - 3.5-12.7 HB2 MET 59 - HB3 LYS 24 far 4 83 5 - 4.4-14.1 HG3 PRO 12 - HB3 LYS 24 far 4 73 5 - 3.6-24.5 HG2 PRO 12 - HB3 LYS 24 far 0 65 0 - 4.9-22.9 HB3 GLN 111 - HB3 LYS 24 far 0 100 0 - 5.8-16.2 HB3 LYS 93 - HB3 LYS 24 far 0 99 0 - 6.4-19.9 HB2 LYS 36 - HB3 LYS 24 far 0 68 0 - 7.2-16.6 HB3 LEU 69 - HB3 LYS 24 far 0 99 0 - 7.7-14.6 HB ILE 101 - HB3 LYS 24 far 0 100 0 - 7.8-19.2 Violated in 0 structures by 0.00 A. Peak 11329 from cnoeabs.peaks (1.79, 1.80, 33.14 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 24 + HB3 LYS 24 OK 99 99 - 100 Peak 11330 from cnoeabs.peaks (1.64, 1.80, 33.14 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.99: HD2 LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.0-3.6 3.7=100 HB2 MET 68 + HB3 LYS 24 OK 27 71 45 84 3.6-11.8 ~11372=13, ~10894=12...(24) HB2 LEU 95 - HB3 LYS 24 poor 15 60 25 - 3.2-11.9 HB3 LEU 26 - HB3 LYS 24 far 5 100 5 - 5.2-10.1 HB2 PRO 57 - HB3 LYS 24 far 5 95 5 - 4.9-16.7 HB3 LEU 64 - HB3 LYS 24 far 4 83 5 - 3.1-13.9 HD3 LYS 93 - HB3 LYS 24 far 0 93 0 - 5.3-21.3 HG LEU 108 - HB3 LYS 24 far 0 60 0 - 5.4-16.9 HB VAL 71 - HB3 LYS 24 far 0 60 0 - 6.2-14.5 HG3 LYS 34 - HB3 LYS 24 far 0 99 0 - 7.9-15.2 Violated in 0 structures by 0.00 A. Peak 11331 from cnoeabs.peaks (1.42, 1.80, 33.14 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.93: HG2 LYS 24 + HB3 LYS 24 OK 93 93 100 100 2.3-3.0 3.0=100 HG3 LYS 93 - HB3 LYS 24 far 10 97 10 - 5.3-20.6 HG2 LYS 36 - HB3 LYS 24 far 5 93 5 - 5.3-18.0 HB2 ARG 35 - HB3 LYS 24 far 4 81 5 - 4.8-13.3 HB3 LEU 66 - HB3 LYS 24 far 0 68 0 - 6.2-13.6 HD2 LYS 114 - HB3 LYS 24 far 0 87 0 - 7.1-21.3 HG LEU 116 - HB3 LYS 24 far 0 76 0 - 8.2-15.7 HG12 ILE 91 - HB3 LYS 24 far 0 100 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 11332 from cnoeabs.peaks (1.30, 1.80, 33.14 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.2-3.0 3.0=100 QB ALA 104 - HB3 LYS 24 far 4 89 5 - 5.6-16.6 HG12 ILE 58 - HB3 LYS 24 far 0 95 0 - 6.1-17.5 HG13 ILE 58 - HB3 LYS 24 far 0 99 0 - 7.6-17.1 Violated in 0 structures by 0.00 A. Peak 11333 from cnoeabs.peaks (2.93, 1.41, 24.28 ppm; 3.94 A): 3 out of 12 assignments used, quality = 0.94: HE3 LYS 93 + HG3 LYS 93 OK 79 79 100 100 2.0-3.6 3.8=100 HE2 LYS 93 + HG3 LYS 93 OK 59 59 100 100 2.0-3.9 3.8=100 HE3 LYS 93 + HG2 LYS 24 OK 37 92 40 100 2.0-25.2 10892=100, 11335/1.8=87...(28) HE2 LYS 93 - HG2 LYS 24 poor 18 71 25 - 3.0-25.6 HB3 PHE 67 - HG2 LYS 24 far 10 65 15 - 2.7-13.3 HB2 HIS 14 - HG2 LYS 24 far 5 100 5 - 3.0-25.2 HE3 LYS 61 - HG2 LYS 24 far 5 97 5 - 4.5-21.0 HE2 LYS 61 - HG2 LYS 24 far 5 97 5 - 4.9-21.6 HB2 TYR 115 - HG2 LYS 24 far 3 68 5 - 4.6-19.8 HD2 ARG 35 - HG2 LYS 24 far 0 95 0 - 5.7-13.9 HE2 LYS 61 - HG3 LYS 93 far 0 86 0 - 8.9-22.0 HB3 PHE 67 - HG3 LYS 93 far 0 54 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 11334 from cnoeabs.peaks (1.30, 1.41, 24.28 ppm; 2.60 A): 1 out of 7 assignments used, quality = 1.00: HG3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 24 - HG3 LYS 93 far 0 91 0 - 4.5-22.5 QB ALA 104 - HG3 LYS 93 far 0 61 0 - 5.2-10.4 HG13 ILE 58 - HG2 LYS 24 far 0 92 0 - 7.4-18.7 HG12 ILE 58 - HG2 LYS 24 far 0 83 0 - 7.5-18.9 QB ALA 104 - HG2 LYS 24 far 0 73 0 - 7.5-18.3 HG LEU 87 - HG3 LYS 93 far 0 90 0 - 8.1-15.1 Violated in 0 structures by 0.00 A. Peak 11335 from cnoeabs.peaks (2.93, 1.30, 24.28 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.28: HE3 LYS 93 + HG3 LYS 24 OK 28 97 30 97 3.4-25.2 10892/1.8=67...(28) HE2 LYS 93 - HG3 LYS 24 poor 17 83 20 - 3.5-25.5 HB3 PHE 67 - HG3 LYS 24 far 12 78 15 - 1.7-13.8 HE2 LYS 61 - HG3 LYS 24 far 10 100 10 - 4.0-22.1 HB2 HIS 14 - HG3 LYS 24 far 5 100 5 - 3.2-24.6 HE3 LYS 61 - HG3 LYS 24 far 5 100 5 - 3.8-21.4 HB2 TYR 115 - HG3 LYS 24 far 4 81 5 - 4.7-18.9 HD2 ARG 35 - HG3 LYS 24 far 0 87 0 - 6.2-14.6 Violated in 18 structures by 3.71 A. Peak 11336 from cnoeabs.peaks (1.90, 1.30, 24.28 ppm; 3.45 A): 2 out of 9 assignments used, quality = 1.00: HB2 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 68 + HG3 LYS 24 OK 23 97 35 67 1.6-13.0 3.3/11372=22...(17) HG3 PRO 12 - HG3 LYS 24 far 7 65 10 - 3.4-27.1 HB2 MET 59 - HG3 LYS 24 far 4 76 5 - 3.8-16.3 HB3 LYS 93 - HG3 LYS 24 far 0 100 0 - 5.3-21.8 HB2 LYS 36 - HG3 LYS 24 far 0 76 0 - 5.7-17.2 HB3 GLN 111 - HG3 LYS 24 far 0 100 0 - 6.5-17.5 HB3 LEU 69 - HG3 LYS 24 far 0 98 0 - 7.0-16.5 HB ILE 101 - HG3 LYS 24 far 0 100 0 - 7.4-21.5 Violated in 0 structures by 0.00 A. Peak 11337 from cnoeabs.peaks (1.62, 1.30, 24.28 ppm; 2.83 A): 1 out of 12 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.5-3.0 10914=99, 11364/1.8=69...(11) HD3 LYS 61 - HG3 LYS 24 far 9 63 15 - 3.9-21.5 HB3 LEU 64 - HG3 LYS 24 far 5 100 5 - 1.6-16.0 HD2 LYS 61 - HG3 LYS 24 far 0 63 0 - 4.4-19.9 HB2 LEU 97 - HG3 LYS 24 far 0 90 0 - 4.5-16.7 HG3 LYS 36 - HG3 LYS 24 far 0 63 0 - 4.6-18.5 HB2 PRO 57 - HG3 LYS 24 far 0 63 0 - 5.3-17.5 HB3 LEU 26 - HG3 LYS 24 far 0 93 0 - 5.3-10.7 HD3 LYS 93 - HG3 LYS 24 far 0 60 0 - 5.3-23.2 HG3 LYS 34 - HG3 LYS 24 far 0 99 0 - 5.6-16.8 HG LEU 108 - HG3 LYS 24 far 0 93 0 - 6.0-18.9 HB2 LYS 114 - HG3 LYS 24 far 0 60 0 - 9.9-22.0 Violated in 8 structures by 0.03 A. Peak 11338 from cnoeabs.peaks (1.30, 1.30, 24.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HG3 LYS 24 OK 100 100 - 100 Peak 11339 from cnoeabs.peaks (1.42, 1.30, 24.28 ppm; 2.57 A): 1 out of 8 assignments used, quality = 0.99: HG2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 LYS 36 - HG3 LYS 24 far 5 99 5 - 4.0-18.5 HG3 LYS 93 - HG3 LYS 24 far 0 100 0 - 4.5-22.5 HB2 ARG 35 - HG3 LYS 24 far 0 95 0 - 4.5-14.4 HG LEU 116 - HG3 LYS 24 far 0 92 0 - 6.0-17.6 HD2 LYS 114 - HG3 LYS 24 far 0 97 0 - 7.2-22.2 HG12 ILE 91 - HG3 LYS 24 far 0 99 0 - 9.2-22.2 HB3 LYS 114 - HG3 LYS 24 far 0 78 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 11340 from cnoeabs.peaks (7.19, 4.06, 59.94 ppm; 4.48 A): 0 out of 5 assignments used, quality = 0.00: ! QD TYR 27 - HA LYS 24 far 9 92 10 - 3.2-10.4 H LYS 36 - HA LYS 24 far 5 100 5 - 4.0-12.5 H GLU 37 - HA LYS 24 far 3 60 5 - 5.9-14.3 QE TYR 115 - HA LYS 24 far 0 63 0 - 6.0-15.5 HE3 TRP 88 - HA LYS 24 far 0 93 0 - 8.6-18.3 Violated in 18 structures by 2.88 A. Peak 11341 from cnoeabs.peaks (7.19, 1.90, 33.14 ppm; 5.55 A): 0 out of 5 assignments used, quality = 0.00: QD TYR 27 - HB2 LYS 24 far 14 97 15 - 4.5-11.4 H LYS 36 - HB2 LYS 24 far 5 100 5 - 6.5-14.1 HE3 TRP 17 - HB2 LYS 24 far 3 65 5 - 6.4-24.1 HE3 TRP 88 - HB2 LYS 24 far 0 97 0 - 8.0-19.9 H GLU 37 - HB2 LYS 24 far 0 71 0 - 8.5-15.8 Violated in 19 structures by 2.54 A. Peak 11342 from cnoeabs.peaks (7.34, 1.80, 33.14 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: H ASP 30 - HB3 LYS 24 far 9 60 15 - 3.8-11.6 H ARG 35 - HB3 LYS 24 far 0 68 0 - 7.3-14.7 QD PHE 43 - HB3 LYS 24 far 0 95 0 - 7.8-16.1 H ARG 109 - HB3 LYS 24 far 0 99 0 - 10.0-20.7 Violated in 19 structures by 2.32 A. Peak 11344 from cnoeabs.peaks (7.40, 1.30, 24.28 ppm; 6.42 A): 0 out of 1 assignment used, quality = 0.00: H LYS 114 - HG3 LYS 24 far 0 92 0 - 8.7-20.7 Violated in 20 structures by 10.62 A. Peak 11345 from cnoeabs.peaks (7.39, 1.63, 29.31 ppm; 5.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 11346 from cnoeabs.peaks (7.34, 4.06, 59.94 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 43 - HA LYS 24 far 0 98 0 - 7.7-15.3 Violated in 20 structures by 8.37 A. Peak 11347 from cnoeabs.peaks (7.83, 4.06, 59.94 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.59: H LEU 26 + HA LYS 24 OK 59 99 70 84 2.8-6.5 10895/3.6=43...(20) ! H TYR 27 - HA LYS 24 poor 19 95 30 66 3.4-7.8 3.9/11314=15...(18) H TRP 17 - HA LYS 24 far 5 100 5 - 5.2-19.8 H GLY 94 - HA LYS 24 far 0 81 0 - 5.6-17.3 H ARG 55 - HA LYS 24 far 0 99 0 - 9.3-19.0 Violated in 13 structures by 0.95 A. Peak 11348 from cnoeabs.peaks (8.30, 4.06, 59.94 ppm; 5.70 A): 0 out of 4 assignments used, quality = 0.00: H LEU 64 - HA LYS 24 far 9 92 10 - 6.5-13.4 H THR 18 - HA LYS 24 far 5 100 5 - 6.2-20.2 H VAL 71 - HA LYS 24 far 0 99 0 - 7.6-14.8 H THR 99 - HA LYS 24 far 0 99 0 - 8.7-19.7 Violated in 19 structures by 2.26 A. Peak 11349 from cnoeabs.peaks (7.44, 1.90, 33.14 ppm; 5.56 A): 0 out of 1 assignment used, quality = 0.00: H ILE 101 - HB2 LYS 24 far 0 100 0 - 8.7-21.2 Violated in 20 structures by 8.82 A. Peak 11350 from cnoeabs.peaks (7.73, 1.90, 33.14 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.20: H GLN 62 + HB2 LYS 24 OK 20 100 25 82 4.7-13.8 2.9/11371=73...(5) H SER 100 - HB2 LYS 24 far 0 99 0 - 8.1-21.8 Violated in 17 structures by 4.84 A. Peak 11351 from cnoeabs.peaks (8.43, 1.90, 33.14 ppm; 5.39 A): 0 out of 4 assignments used, quality = 0.00: H GLY 15 - HB2 LYS 24 far 6 63 10 - 6.4-20.4 H GLY 31 - HB2 LYS 24 far 6 57 10 - 4.0-12.0 H LYS 61 - HB2 LYS 24 far 0 99 0 - 7.9-16.4 H GLU 75 - HB2 LYS 24 far 0 85 0 - 9.9-21.0 Violated in 19 structures by 2.31 A. Peak 11352 from cnoeabs.peaks (7.42, 1.80, 33.14 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: H ILE 101 - HB3 LYS 24 far 0 98 0 - 8.3-20.8 Violated in 20 structures by 8.82 A. Peak 11353 from cnoeabs.peaks (7.84, 1.80, 33.14 ppm; 5.61 A): 2 out of 5 assignments used, quality = 0.77: H LEU 26 + HB3 LYS 24 OK 71 93 80 95 4.2-8.0 11347/3.0=68...(6) H TYR 27 + HB3 LYS 24 OK 22 81 45 59 3.4-9.1 10921/4.6=22...(6) H GLY 94 - HB3 LYS 24 poor 10 60 60 27 3.8-17.1 ~10110=5, ~10109=5...(8) H TRP 17 - HB3 LYS 24 far 5 100 5 - 6.1-20.3 H ARG 55 - HB3 LYS 24 far 0 100 0 - 8.5-19.5 Violated in 9 structures by 0.43 A. Peak 11354 from cnoeabs.peaks (8.29, 1.80, 33.14 ppm; 5.40 A): 1 out of 7 assignments used, quality = 0.95: H GLN 25 + HB3 LYS 24 OK 95 95 100 100 2.4-4.4 4.6=100 H THR 99 - HB3 LYS 24 far 3 68 5 - 6.4-19.0 H ASP 32 - HB3 LYS 24 far 3 68 5 - 6.7-14.2 H LEU 64 - HB3 LYS 24 lone 2 100 25 8 4.9-12.7 10926/11309=4, 4.6/8389=3 H VAL 71 - HB3 LYS 24 far 0 97 0 - 7.6-14.0 H THR 18 - HB3 LYS 24 far 0 92 0 - 7.9-21.3 H LEU 39 - HB3 LYS 24 far 0 90 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 11356 from cnoeabs.peaks (8.10, 1.41, 24.28 ppm; 5.07 A): 1 out of 5 assignments used, quality = 0.54: H ASN 96 + HG3 LYS 93 OK 54 68 90 88 4.5-7.0 10091/7091=44...(7) H TYR 115 - HG2 LYS 24 far 4 83 5 - 6.3-20.7 H ASN 96 - HG2 LYS 24 lone 1 81 30 5 4.4-17.2 9044/7103=2, 10112/9041=1 H ASP 16 - HG2 LYS 24 far 0 100 0 - 7.7-21.2 H LEU 87 - HG3 LYS 93 far 0 76 0 - 9.6-14.8 Violated in 15 structures by 0.63 A. Peak 11359 from cnoeabs.peaks (7.83, 1.63, 29.31 ppm; 6.16 A): 1 out of 5 assignments used, quality = 0.71: H LEU 26 + HD2 LYS 24 OK 71 99 75 96 5.4-9.1 11347/11312=72...(4) H TYR 27 - HD2 LYS 24 poor 18 95 30 64 5.9-10.2 10855/10542=29...(4) H TRP 17 - HD2 LYS 24 far 10 100 10 - 6.9-21.8 H GLY 94 - HD2 LYS 24 lone 7 81 50 17 4.1-20.3 11353/3.7=7...(4) H ARG 55 - HD2 LYS 24 far 0 99 0 - 7.8-21.4 Violated in 15 structures by 0.94 A. Peak 11360 from cnoeabs.peaks (8.29, 1.63, 29.31 ppm; 5.81 A): 1 out of 7 assignments used, quality = 0.89: H GLN 25 + HD2 LYS 24 OK 89 89 100 100 1.8-6.2 3.6/11312=96...(7) H LEU 64 - HD2 LYS 24 far 10 100 10 - 5.8-14.6 H ASP 32 - HD2 LYS 24 far 9 57 15 - 5.8-14.4 H THR 99 - HD2 LYS 24 far 8 78 10 - 5.1-21.6 H THR 18 - HD2 LYS 24 far 0 97 0 - 7.7-22.2 H LEU 39 - HD2 LYS 24 far 0 83 0 - 8.6-15.8 H VAL 71 - HD2 LYS 24 far 0 99 0 - 8.7-16.7 Violated in 2 structures by 0.03 A. Peak 11361 from cnoeabs.peaks (2.93, 1.63, 29.31 ppm; 2.52 A): 1 out of 8 assignments used, quality = 0.20: HE3 LYS 93 + HD2 LYS 24 OK 20 99 35 59 1.9-26.4 11335/11365=30...(6) HE2 LYS 93 - HD2 LYS 24 lone 4 87 30 16 3.0-26.6 1.8/1232=4, 1232=3...(6) HE2 LYS 61 - HD2 LYS 24 far 0 100 0 - 4.0-23.2 HB3 PHE 67 - HD2 LYS 24 far 0 83 0 - 4.0-13.3 HE3 LYS 61 - HD2 LYS 24 far 0 100 0 - 5.1-22.5 HB2 HIS 14 - HD2 LYS 24 far 0 99 0 - 5.2-23.8 HB2 TYR 115 - HD2 LYS 24 far 0 85 0 - 5.7-21.5 HD2 ARG 35 - HD2 LYS 24 far 0 83 0 - 8.1-13.5 Violated in 19 structures by 4.41 A. Peak 11362 from cnoeabs.peaks (1.90, 1.63, 29.31 ppm; 2.99 A): 1 out of 11 assignments used, quality = 0.97: HB2 LYS 24 + HD2 LYS 24 OK 97 100 100 97 2.0-3.6 3.7=53, 3.0/11364=52...(11) QE MET 68 - HD2 LYS 24 poor 11 100 30 36 3.6-14.6 11336/11365=8...(7) HB2 GLN 62 - HD2 LYS 24 far 8 76 10 - 3.9-15.6 HB2 MET 59 - HD2 LYS 24 far 5 90 5 - 4.5-16.2 HG3 PRO 12 - HD2 LYS 24 far 4 83 5 - 4.2-25.9 HG2 PRO 12 - HD2 LYS 24 far 0 76 0 - 4.7-24.2 HB3 LYS 93 - HD2 LYS 24 far 0 96 0 - 6.0-23.0 HB2 LYS 36 - HD2 LYS 24 far 0 57 0 - 6.5-17.5 HB3 GLN 111 - HD2 LYS 24 far 0 100 0 - 7.2-17.6 HB ILE 101 - HD2 LYS 24 far 0 100 0 - 8.2-21.9 HB3 LEU 69 - HD2 LYS 24 far 0 100 0 - 8.5-17.2 Violated in 12 structures by 0.28 A. Peak 11363 from cnoeabs.peaks (1.63, 1.63, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 24 + HD2 LYS 24 OK 100 100 - 100 Peak 11364 from cnoeabs.peaks (1.41, 1.63, 29.31 ppm; 2.67 A): 1 out of 7 assignments used, quality = 0.99: HG2 LYS 24 + HD2 LYS 24 OK 99 100 100 99 2.6-3.0 10905=86, 1.8/11365=63...(10) HG3 LYS 93 - HD2 LYS 24 far 0 100 0 - 4.3-23.6 HG2 LYS 36 - HD2 LYS 24 far 0 100 0 - 6.0-19.1 HB2 ARG 35 - HD2 LYS 24 far 0 97 0 - 6.6-14.0 HD2 LYS 114 - HD2 LYS 24 far 0 99 0 - 7.3-23.1 HG LEU 116 - HD2 LYS 24 far 0 96 0 - 8.2-17.8 HB3 LYS 114 - HD2 LYS 24 far 0 71 0 - 9.8-22.5 Violated in 19 structures by 0.20 A. Peak 11365 from cnoeabs.peaks (1.30, 1.63, 29.31 ppm; 2.69 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 24 + HD2 LYS 24 OK 99 100 100 99 2.5-3.0 11337=84, 1.8/11364=65...(10) QB ALA 104 - HD2 LYS 24 far 0 83 0 - 6.6-18.6 HG12 ILE 58 - HD2 LYS 24 far 0 90 0 - 7.6-19.6 HG13 ILE 58 - HD2 LYS 24 far 0 97 0 - 8.9-19.2 Violated in 15 structures by 0.11 A. Peak 11366 from cnoeabs.peaks (7.39, 4.06, 59.94 ppm; 4.97 A): 0 out of 1 assignment used, quality = 0.00: H ASP 41 - HA LYS 24 far 0 95 0 - 9.4-18.0 Violated in 20 structures by 10.97 A. Peak 11367 from cnoeabs.peaks (4.04, 3.06, 38.91 ppm; 5.40 A): 5 out of 14 assignments used, quality = 0.94: HA LEU 26 + HB2 TYR 27 OK 61 63 100 97 5.5-6.5 3.6/6096=47...(17) HA GLN 25 + HB2 TYR 27 OK 48 100 50 96 4.4-8.6 11460/4.7=67, ~11462=41...(12) HA GLN 25 + HB3 ASP 65 OK 44 65 100 67 1.5-6.4 11460/6104=22...(17) HA LYS 24 + HB3 ASP 65 OK 30 52 65 89 4.4-8.8 11314=52, 4.0/10901=46...(15) HA LEU 26 + HB3 ASP 65 OK 26 34 100 76 2.1-6.6 3.8/10565=24, 2.9/290=15...(20) HA LYS 24 - HB2 TYR 27 poor 18 89 30 67 2.9-10.4 11314=26, 8053/10861=21...(8) HA VAL 63 - HB2 TYR 27 far 13 89 15 - 5.5-11.9 HA LYS 24 - HB2 PHE 67 poor 7 24 30 - 5.7-12.4 HA GLN 25 - HB2 PHE 67 poor 6 31 20 - 4.0-11.1 HD2 PRO 33 - HB2 TYR 27 far 5 98 5 - 4.9-13.2 HA VAL 63 - HB3 ASP 65 far 3 52 5 - 6.0-9.0 HD2 PRO 33 - HB2 PHE 67 far 1 29 5 - 3.9-13.6 HD2 PRO 33 - HB3 ASP 65 far 0 61 0 - 7.3-14.6 HA GLU 37 - HB2 TYR 27 far 0 78 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 11368 from cnoeabs.peaks (4.05, 2.97, 38.91 ppm; 5.01 A): 3 out of 11 assignments used, quality = 0.89: HA LEU 26 + HB3 TYR 27 OK 71 81 100 88 5.0-6.4 2.9/297=33, 10859/4.7=25...(15) HA GLN 25 + HB3 TYR 27 OK 52 99 55 95 4.7-8.9 11460/4.7=58, ~11462=35...(14) HA LYS 24 + HB3 TYR 27 OK 20 97 30 69 2.6-10.2 11314/1.8=28...(8) HA LYS 24 - HB3 PHE 67 poor 12 30 40 - 4.6-11.0 HA LEU 26 - HB3 PHE 67 poor 11 22 100 50 1.4-5.6 10851/10536=14...(13) HA GLN 25 - HB3 PHE 67 poor 10 32 30 - 2.7-9.9 HD2 PRO 33 - HB3 TYR 27 far 5 100 5 - 3.5-13.7 HA VAL 63 - HB3 TYR 27 far 4 73 5 - 6.4-11.9 HA GLU 37 - HB3 TYR 27 far 3 60 5 - 6.4-12.6 HD2 PRO 33 - HB3 PHE 67 far 2 33 5 - 4.9-12.7 HA LYS 34 - HB3 TYR 27 far 0 73 0 - 6.7-11.9 Violated in 9 structures by 0.14 A. Peak 11370 from cnoeabs.peaks (2.92, 1.90, 33.14 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.73: HE3 LYS 93 + HB2 LYS 24 OK 73 81 90 100 4.2-24.4 10891/3.0=100...(20) HB3 ASP 32 - HB2 LYS 24 poor 15 60 25 - 5.4-12.9 HB2 HIS 14 - HB2 LYS 24 far 15 99 15 - 4.0-23.1 HE3 LYS 61 - HB2 LYS 24 far 14 90 15 - 4.5-20.0 HE2 LYS 61 - HB2 LYS 24 far 14 90 15 - 5.1-20.7 HD2 ARG 35 - HB2 LYS 24 far 10 99 10 - 6.2-12.4 Violated in 5 structures by 1.53 A. Peak 11371 from cnoeabs.peaks (4.65, 1.90, 33.14 ppm; 5.05 A): 1 out of 5 assignments used, quality = 0.25: HA GLN 62 + HB2 LYS 24 OK 25 99 30 85 3.7-13.0 2.9/11350=64, ~11373=18...(12) HA MET 11 - HB2 LYS 24 far 10 97 10 - 5.9-26.5 HA ASP 16 - HB2 LYS 24 far 3 63 5 - 5.3-22.3 HA ASP 32 - HB2 LYS 24 far 0 97 0 - 7.4-14.9 HA GLN 111 - HB2 LYS 24 far 0 97 0 - 8.0-19.9 Violated in 14 structures by 4.07 A. Peak 11372 from cnoeabs.peaks (2.44, 1.30, 24.28 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.66: HG2 MET 68 + HG3 LYS 24 OK 53 95 60 93 2.5-13.1 10893/1.8=25, 21/3.0=17...(28) HG3 GLU 28 + HG3 LYS 24 OK 29 97 30 99 3.9-13.0 10862=81, 8054/1.8=76...(7) HB2 ASP 65 - HG3 LYS 24 poor 18 60 30 - 2.0-9.9 HG2 MET 11 - HG3 LYS 24 far 5 100 5 - 5.6-27.6 QE MET 46 - HG3 LYS 24 far 0 68 0 - 7.3-17.4 Violated in 9 structures by 0.72 A. Peak 11373 from cnoeabs.peaks (2.08, 1.30, 24.28 ppm; 5.39 A): 2 out of 10 assignments used, quality = 0.48: HB3 GLN 62 + HG3 LYS 24 OK 32 98 40 81 2.0-14.1 ~11371=44, 1.8/10888=15...(15) HB3 GLN 25 + HG3 LYS 24 OK 24 87 40 70 5.3-8.6 ~11309=18, ~11308=17...(10) HG3 PRO 98 - HG3 LYS 24 poor 17 83 20 - 5.3-19.7 HA ARG 35 - HG3 LYS 24 far 8 83 10 - 6.2-14.2 HB2 LEU 26 - HG3 LYS 24 poor 8 100 35 23 4.4-11.1 244/4.0=9, ~10876=5...(5) HB3 LYS 36 - HG3 LYS 24 far 5 95 5 - 4.1-17.4 HB3 LYS 61 - HG3 LYS 24 far 0 100 0 - 7.0-19.0 HB VAL 53 - HG3 LYS 24 far 0 83 0 - 8.4-20.7 HG2 PRO 33 - HG3 LYS 24 far 0 78 0 - 8.7-19.2 HG3 PRO 33 - HG3 LYS 24 far 0 97 0 - 9.7-20.0 Violated in 12 structures by 1.11 A. Peak 11374 from cnoeabs.peaks (4.54, 7.96, 57.75 ppm; 4.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 11375 from cnoeabs.peaks (1.21, 0.63, 25.34 ppm; 3.96 A): 4 out of 6 assignments used, quality = 0.99: QG2 THR 107 + QD2 LEU 64 OK 90 92 100 98 1.7-4.0 9254/8372=37...(31) HB3 LEU 108 + QD2 LEU 64 OK 69 85 85 96 1.7-6.5 3.0/8369=32, ~1850=19...(34) HG13 ILE 56 + QD2 LEU 64 OK 62 100 65 96 3.1-8.2 3.2/1846=35...(30) HG12 ILE 56 + QD2 LEU 64 OK 53 100 55 96 4.2-8.3 3.2/1846=35...(28) QD1 LEU 26 - QD2 LEU 64 poor 14 68 20 - 2.7-7.3 HG12 ILE 101 - QD2 LEU 64 far 0 68 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 11376 from cnoeabs.peaks (0.64, 1.17, 23.77 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.94: QD2 LEU 64 + QD1 LEU 69 OK 91 100 95 96 1.6-4.9 8478/2.1=57...(27) QD2 LEU 79 + QD1 LEU 69 OK 34 89 50 78 2.9-7.5 8717/8457=34...(18) QD1 LEU 126 - QD1 LEU 69 far 15 100 15 - 4.5-10.1 Violated in 10 structures by 0.17 A. Peak 11377 from cnoeabs.peaks (0.64, 1.90, 41.39 ppm; 5.00 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 64 + HB3 LEU 69 OK 99 99 100 100 3.3-5.5 10625/1.8=79...(27) QD2 LEU 66 + HB3 LEU 69 OK 48 60 80 99 3.7-7.6 2.1/9890=59, 4.0/1881=57...(22) QD2 LEU 79 + HB3 LEU 69 OK 39 83 55 85 4.8-8.8 11376/3.2=25...(17) QD2 LEU 39 - HB3 LEU 69 poor 15 63 45 55 4.6-9.0 1877/1881=22...(11) QD1 LEU 126 - HB3 LEU 69 far 0 100 0 - 6.6-11.3 Violated in 0 structures by 0.00 A. Peak 11378 from cnoeabs.peaks (0.64, 1.38, 41.39 ppm; 6.02 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + HB2 LEU 69 OK 100 100 100 100 2.6-4.7 10625=82, 8478/3.2=80...(25) QD2 LEU 79 + HB2 LEU 69 OK 46 89 60 86 5.6-9.0 8472/3.0=33...(14) QD1 LEU 126 - HB2 LEU 69 far 15 100 15 - 6.7-11.0 Violated in 0 structures by 0.00 A. Peak 11379 from cnoeabs.peaks (2.70, 0.52, 22.80 ppm; 6.20 A): 6 out of 7 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 42 OK 95 95 100 100 2.5-6.1 2.9/10279=94...(17) HB3 MET 46 + QD1 LEU 42 OK 89 89 100 100 1.5-6.4 4.2/10701=89...(20) HB2 PHE 43 + QD1 LEU 42 OK 88 89 100 100 3.8-6.6 3.8/6329=89...(17) HB3 GLU 120 + QD1 LEU 42 OK 60 78 95 80 2.5-8.3 3.6/9439=66, 3.0/8157=18...(7) HB2 PHE 38 + QD1 LEU 42 OK 59 71 95 88 1.7-8.5 4.5/8159=35, 3.0/8157=23...(18) HB3 TYR 70 + QD1 LEU 42 OK 58 71 95 87 4.7-8.1 ~8152=58, ~8152=36...(14) HB3 CYS 121 - QD1 LEU 42 far 15 99 15 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 11382 from cnoeabs.peaks (1.43, 2.22, 36.00 ppm; 4.87 A): 2 out of 10 assignments used, quality = 0.66: HG2 LYS 36 + HG2 GLU 37 OK 55 61 90 99 3.4-7.5 2.9/10800=82, ~9800=64...(12) HG2 LYS 24 + HG2 GLU 28 OK 24 81 30 100 4.5-13.4 8054/1.8=82, ~10862=61...(8) HB2 ARG 35 - HG2 GLU 37 poor 14 46 30 - 4.4-8.7 HB2 ARG 35 - HG2 GLU 28 far 6 63 10 - 4.2-10.5 HG3 LYS 93 - HG2 GLU 28 far 4 87 5 - 4.0-18.8 HG2 LYS 36 - HG2 GLU 28 far 4 81 5 - 5.5-13.9 HB3 LYS 123 - HG2 GLU 37 far 3 65 5 - 6.2-18.7 HB3 LEU 66 - HG2 GLU 28 far 0 85 0 - 7.4-14.2 HB3 LEU 66 - HG2 GLU 37 far 0 65 0 - 8.3-12.4 HG2 LYS 24 - HG2 GLU 37 far 0 61 0 - 9.0-19.4 Violated in 12 structures by 0.50 A. Peak 11385 from cnoeabs.peaks (1.24, 6.70, 117.94 ppm; 6.62 A): 0 out of 4 assignments used, quality = 0.00: QG2 THR 107 - QE TYR 70 far 14 92 15 - 5.6-13.2 HB2 LEU 132 - QE TYR 70 far 10 68 15 - 4.3-12.9 HD3 LYS 123 - QE TYR 70 lone 1 90 70 2 5.2-11.3 HB3 LEU 97 - QE TYR 70 far 0 78 0 - 8.1-17.1 Violated in 6 structures by 0.23 A. Peak 11386 from cnoeabs.peaks (2.85, 6.70, 117.94 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB2 CYS 121 - QE TYR 70 poor 13 92 55 27 4.8-10.9 3.0/8486=12, ~4606=6...(4) HB2 ASP 40 - QE TYR 70 far 0 60 0 - 8.8-16.4 Violated in 18 structures by 1.23 A. Peak 11389 from cnoeabs.peaks (4.37, 3.60, 44.61 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.62: HA ASP 30 + HA2 GLY 31 OK 62 90 100 69 4.5-5.2 9770/3.5=41, ~6143=27, ~6144=27 HB THR 18 - HA2 GLY 31 far 0 97 0 - 8.4-25.5 HA ASP 65 - HA2 GLY 31 far 0 87 0 - 9.0-11.7 HA ASN 96 - HA2 GLY 31 far 0 100 0 - 9.1-18.2 Violated in 20 structures by 0.93 A. Peak 11393 from cnoeabs.peaks (1.73, 0.96, 19.03 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.97: HB2 ARG 49 + QG2 THR 51 OK 97 97 100 100 3.1-3.6 3.0/8226=71...(14) HG3 ARG 140 - QG2 THR 51 far 5 98 5 - 4.5-10.7 HG LEU 66 - QG2 THR 51 far 0 99 0 - 8.9-11.1 HB3 ARG 109 - QG2 THR 51 far 0 98 0 - 9.2-12.6 HB3 ARG 144 - QG2 THR 51 far 0 100 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 11395 from cnoeabs.peaks (7.71, 1.96, 30.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: H GLN 62 + HB2 LYS 61 OK 95 95 100 100 3.2-4.4 4.6=100 H SER 100 - HB2 LYS 61 far 0 97 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 11397 from cnoeabs.peaks (8.99, 2.29, 33.54 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.94: H MET 59 + HG3 GLN 62 OK 77 78 100 99 4.4-6.9 8338/4.9=83...(13) H MET 59 + HG2 GLN 62 OK 76 77 100 98 4.2-7.2 8338/4.9=83...(11) Violated in 0 structures by 0.00 A. Peak 11399 from cnoeabs.peaks (4.58, 2.29, 33.54 ppm; 5.36 A): 3 out of 5 assignments used, quality = 0.84: HA MET 59 + HG2 GLN 62 OK 57 89 80 81 4.9-8.2 3.0/11397=23...(12) HA MET 59 + HG3 GLN 62 OK 53 88 75 81 4.9-8.2 3.0/11397=23...(12) HA LEU 97 + HG3 GLN 62 OK 21 70 90 34 2.3-8.2 3.7/8344=9, 3194/10131=6...(9) HA LEU 97 - HG2 GLN 62 poor 16 71 90 26 3.4-7.6 10103/2.9=6, 8311/9852=5...(8) HA ASN 130 - HB3 MET 113 far 0 55 0 - 7.3-10.9 Violated in 2 structures by 0.04 A. Peak 11400 from cnoeabs.peaks (8.34, 3.08, 43.05 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + HA2 GLY 78 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 11401 from cnoeabs.peaks (7.64, 0.71, 25.72 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: H VAL 82 + QD1 LEU 87 OK 97 97 100 100 2.8-4.8 6896/8882=86...(35) H LYS 93 - QD1 LEU 87 far 0 83 0 - 8.6-10.0 Violated in 1 structures by 0.01 A. Peak 11402 from cnoeabs.peaks (7.34, 0.71, 25.72 ppm; 5.59 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QD1 LEU 87 OK 97 97 100 100 4.9-6.6 8776/8882=84...(12) H GLY 77 + QD1 LEU 87 OK 82 83 100 99 4.3-5.1 4.6/11403=58...(14) H ARG 109 - QD1 LEU 87 far 0 100 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 11403 from cnoeabs.peaks (6.77, 0.71, 25.72 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.83: H LYS 76 + QD1 LEU 87 OK 83 83 100 100 4.1-5.8 8649/8882=62...(23) QE TYR 112 - QD1 LEU 87 far 0 96 0 - 6.9-9.1 Violated in 1 structures by 0.02 A. Peak 11404 from cnoeabs.peaks (7.77, 0.71, 22.21 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.85: H GLU 90 + QD2 LEU 87 OK 85 85 100 100 2.6-5.8 11690/2802=58, 8954=54...(18) Violated in 5 structures by 0.19 A. Peak 11406 from cnoeabs.peaks (6.79, 1.30, 26.06 ppm; 6.80 A): 2 out of 10 assignments used, quality = 0.99: H LYS 76 + HG LEU 87 OK 95 100 95 100 4.8-8.5 8649/11566=83...(19) QE TYR 112 + HG LEU 79 OK 79 79 100 100 3.4-6.8 ~8717=98, ~8719=97...(16) HZ3 TRP 17 - HG13 ILE 58 poor 10 50 20 - 5.1-15.8 HD21 ASN 96 - HG13 ILE 58 far 6 63 10 - 7.8-17.4 HD21 ASN 96 - HG12 ILE 58 far 5 49 10 - 7.1-18.2 HZ3 TRP 17 - HG12 ILE 58 far 4 39 10 - 6.1-17.4 QE TYR 112 - HG LEU 87 far 0 97 0 - 8.7-12.0 HE21 GLN 133 - HG LEU 79 far 0 72 0 - 8.7-12.2 H LYS 76 - HG LEU 79 far 0 84 0 - 9.2-10.9 HD21 ASN 96 - HG LEU 87 far 0 97 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 11407 from cnoeabs.peaks (7.54, 1.23, 42.32 ppm; 6.75 A): 3 out of 4 assignments used, quality = 1.00: H TRP 88 + HB3 LEU 87 OK 100 100 100 100 3.4-4.6 4.6=100 H ILE 91 + HB3 LEU 87 OK 97 97 100 100 3.9-5.8 11024/8808=90, ~11690=71...(14) H LYS 86 + HB3 LEU 87 OK 92 92 100 100 5.5-6.4 4.7/7002=97...(14) H LEU 95 - HB3 LEU 87 far 0 100 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 11408 from cnoeabs.peaks (4.16, 0.71, 22.21 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 76 + QD2 LEU 87 OK 95 100 95 100 3.8-7.5 8652/2.1=60, 2.9/8897=49...(33) HA TRP 88 + QD2 LEU 87 OK 92 92 100 100 2.3-6.1 8826/10055=63...(29) HG1 THR 74 - QD2 LEU 87 far 0 92 0 - 7.5-10.8 HA LEU 126 - QD2 LEU 87 far 0 99 0 - 9.6-13.6 Violated in 2 structures by 0.05 A. Peak 11413 from cnoeabs.peaks (0.34, 1.61, 42.32 ppm; 6.18 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 91 + HB2 LEU 87 OK 97 97 100 100 1.8-5.8 10066/3.2=90...(25) QD1 ILE 91 - HB3 LEU 64 far 0 95 0 - 9.0-11.0 QD2 LEU 42 - HB3 LEU 64 far 0 67 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 11414 from cnoeabs.peaks (2.42, 4.27, 54.31 ppm; 6.80 A): 3 out of 8 assignments used, quality = 0.99: HG2 MET 68 + HA LEU 95 OK 97 97 100 100 1.8-6.0 3.3/8420=97, 9076/3.9=60...(24) HG3 GLN 133 + HA ALA 135 OK 67 86 80 97 7.1-8.8 10433/3.6=51...(9) HG3 GLU 131 + HA ALA 135 OK 34 63 60 90 6.7-9.5 10320/2.1=44, ~9556=42...(7) HG2 MET 11 - HA LEU 95 far 4 83 5 - 8.3-22.6 HG3 GLN 25 - HA LEU 95 lone 1 85 50 3 5.1-12.6 HG2 GLN 133 - HA ALA 135 far 0 86 0 - 8.4-9.8 QE MET 46 - HA LEU 95 far 0 100 0 - 8.5-17.4 HB3 PRO 118 - HA ALA 135 far 0 85 0 - 8.6-16.3 Violated in 0 structures by 0.00 A. Peak 11415 from cnoeabs.peaks (3.65, 1.70, 42.25 ppm; 6.50 A): 2 out of 4 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 95 OK 100 100 100 100 2.1-5.2 9067/3.1=100...(36) HA2 GLY 94 + HB3 LEU 95 OK 95 95 100 100 4.6-6.6 3.5/7117=100...(17) HD3 PRO 12 - HB3 LEU 95 far 10 100 10 - 5.0-24.0 HA ILE 83 - HB3 LEU 95 far 0 90 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 11416 from cnoeabs.peaks (7.15, 0.78, 22.56 ppm; 4.66 A): 1 out of 8 assignments used, quality = 0.79: QD TYR 117 + QD1 LEU 79 OK 79 99 80 100 4.4-7.5 8716/2.1=87, ~9981=55...(18) QD TYR 117 - QD2 LEU 126 far 0 53 0 - 6.5-10.0 QD TYR 117 - QG2 THR 74 far 0 85 0 - 6.6-11.0 QE TYR 115 - QD2 LEU 95 far 0 96 0 - 7.5-11.2 QD PHE 106 - QD1 LEU 79 far 0 90 0 - 7.8-11.3 QE TYR 115 - QD1 LEU 79 far 0 100 0 - 8.2-10.8 QD PHE 106 - QD2 LEU 95 far 0 84 0 - 9.4-12.8 QD TYR 117 - QD2 LEU 95 far 0 94 0 - 9.8-14.0 Violated in 19 structures by 0.91 A. Peak 11417 from cnoeabs.peaks (9.20, 0.82, 26.88 ppm; 6.39 A): 2 out of 3 assignments used, quality = 0.98: H ASP 65 + QD1 LEU 95 OK 96 97 100 100 1.7-7.0 9853/2.1=95, ~9886=44...(20) H TYR 112 + QD1 LEU 95 OK 42 96 70 62 4.6-9.3 9919/10116=29...(8) H TYR 112 - HG LEU 42 far 0 94 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 11424 from cnoeabs.peaks (6.89, 1.60, 41.43 ppm; 6.80 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 25 - HB2 LEU 97 far 15 100 15 - 6.8-14.2 HE21 GLN 111 - HB2 LEU 97 far 15 99 15 - 7.4-14.3 HE21 GLN 22 - HB2 LEU 97 far 5 99 5 - 8.2-22.8 HZ PHE 23 - HB2 LEU 97 far 5 95 5 - 8.1-21.9 H LEU 29 - HB2 LEU 97 far 0 89 0 - 8.6-17.1 HE21 GLN 111 - HB2 LEU 79 far 0 71 0 - 10.0-17.3 Violated in 18 structures by 1.29 A. Peak 11426 from cnoeabs.peaks (3.63, 1.26, 41.43 ppm; 5.55 A): 1 out of 5 assignments used, quality = 0.83: HA THR 92 + HB3 LEU 97 OK 83 83 100 100 1.8-6.3 9116/3226=80...(48) HD3 PRO 12 - HB3 LEU 97 lone 1 93 25 4 4.8-20.2 10945/1.8=2 HA LYS 61 - HB3 LEU 97 far 0 93 0 - 7.4-13.2 HA2 GLY 94 - HB3 LEU 97 far 0 100 0 - 7.8-10.1 HA ARG 109 - HB3 LEU 97 far 0 83 0 - 7.9-15.0 Violated in 3 structures by 0.08 A. Peak 11427 from cnoeabs.peaks (4.37, 0.85, 22.50 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.60: HA ASN 96 + QD2 LEU 97 OK 60 98 65 94 2.9-6.3 7150/7159=42, ~10133=23...(17) HA ASP 65 - QD1 LEU 64 poor 18 73 25 - 2.7-6.2 HA ASN 96 - QD1 LEU 64 poor 14 78 30 61 2.1-9.4 7150/7159=22...(12) HA ASP 65 - QD2 LEU 97 far 0 95 0 - 6.4-11.4 HB THR 18 - QD2 LEU 97 far 0 90 0 - 8.8-18.4 HB THR 18 - QD1 LEU 64 far 0 68 0 - 9.2-19.2 Violated in 15 structures by 1.00 A. Peak 11430 from cnoeabs.peaks (3.13, -0.23, 40.39 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 39 + HB2 LEU 42 OK 97 97 100 100 1.6-4.3 825=95, 6304/3.8=87...(12) HB2 TYR 70 - HB2 LEU 42 poor 18 89 40 49 6.3-10.9 8152/3.1=41, ~11379=9, ~10920=5 Violated in 0 structures by 0.00 A. Peak 11431 from cnoeabs.peaks (-0.23, 0.81, 26.98 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11433 from cnoeabs.peaks (-0.01, 0.52, 22.80 ppm; 6.40 A): 1 out of 1 assignment used, quality = 0.57: QD1 LEU 39 + QD1 LEU 42 OK 57 57 100 100 5.5-7.6 ~8122=93, 2.1/10950=91...(15) Violated in 15 structures by 0.50 A. Peak 11434 from cnoeabs.peaks (0.00, 0.31, 25.30 ppm; 6.02 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 39 + QD2 LEU 42 OK 87 87 100 100 3.9-7.4 2.1/8122=95, ~10950=91...(23) Violated in 3 structures by 0.14 A. Peak 11436 from cnoeabs.peaks (0.30, 3.14, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 42 + HA LEU 39 OK 97 97 100 100 1.7-5.8 8122/862=99...(18) Violated in 0 structures by 0.00 A. Peak 11437 from cnoeabs.peaks (0.27, 0.02, 26.33 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11438 from cnoeabs.peaks (0.54, 0.02, 26.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.84: QD1 LEU 42 + QD1 LEU 39 OK 73 73 100 100 5.5-7.6 11439/2.1=100, ~8122=96...(15) QD1 ILE 58 + QD1 LEU 39 OK 39 90 75 57 6.1-8.8 10135/11064=39...(7) Violated in 1 structures by 0.00 A. Peak 11439 from cnoeabs.peaks (0.54, 0.67, 22.21 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.46: QD1 LEU 42 + QD2 LEU 39 OK 46 81 60 96 3.3-6.1 2.1/8122=65, 10950=34...(22) QD1 ILE 58 - QD2 LEU 39 far 0 85 0 - 6.8-10.6 Violated in 19 structures by 1.27 A. Peak 11440 from cnoeabs.peaks (0.29, 1.45, 43.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 42 + HB3 LEU 66 OK 81 81 100 100 3.1-6.4 8405/3.1=86...(19) Violated in 0 structures by 0.00 A. Peak 11444 from cnoeabs.peaks (1.81, 2.47, 38.94 ppm; 6.03 A): 2 out of 8 assignments used, quality = 0.99: HB3 MET 68 + HB2 ASP 65 OK 96 96 100 100 2.7-6.9 1.8/11529=97...(17) HB3 LYS 24 + HB2 ASP 65 OK 85 93 95 96 2.6-7.6 ~10901=66, ~11314=49...(9) HD2 LYS 34 - HB2 ASP 65 poor 13 85 55 27 4.5-14.3 9779/8065=13...(7) HD3 LYS 34 - HB2 ASP 65 poor 11 85 45 29 4.6-14.7 9779/8065=15...(7) HG LEU 72 - HB2 ASP 65 far 3 65 5 - 7.4-11.5 HG2 PRO 57 - HB2 ASP 65 far 3 63 5 - 6.8-10.6 HD3 LYS 36 - HB2 ASP 65 far 0 97 0 - 7.7-14.5 HB3 LEU 72 - HB2 ASP 65 far 0 100 0 - 8.3-12.2 Violated in 1 structures by 0.01 A. Peak 11445 from cnoeabs.peaks (1.67, 3.04, 38.94 ppm; 6.80 A): 5 out of 13 assignments used, quality = 1.00: HB2 MET 68 + HB3 ASP 65 OK 98 98 100 100 1.9-5.5 11529/1.8=97...(19) HB2 LEU 95 + HB3 ASP 65 OK 90 100 90 100 2.2-8.5 ~8382=87, 3.1/8730=85...(20) HG LEU 26 + HB3 ASP 65 OK 87 87 100 100 1.7-7.2 ~10902=92, ~10901=88...(26) HB VAL 71 + HB3 ASP 65 OK 59 100 85 70 6.2-8.8 6672/6666=19...(12) HG LEU 26 + HB2 TYR 27 OK 48 50 100 94 2.8-8.0 6092/3.9=47, ~8044=41...(18) HB2 MET 68 - HB2 TYR 27 poor 12 61 20 - 6.9-13.4 HD2 LYS 93 - HB3 ASP 65 far 10 99 10 - 7.4-16.1 HB2 PRO 57 - HB3 ASP 65 far 4 81 5 - 7.6-12.1 HB2 LEU 95 - HB2 TYR 27 far 3 64 5 - 7.6-17.2 HD3 LYS 93 - HB3 ASP 65 lone 1 83 25 3 6.1-15.1 9082/1867=1 HG LEU 97 - HB3 ASP 65 lone 1 95 25 3 4.7-14.3 HG2 ARG 124 - HB3 ASP 65 far 0 99 0 - 9.6-15.4 HB2 PRO 57 - HB2 TYR 27 far 0 46 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 11446 from cnoeabs.peaks (1.18, 2.47, 38.94 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 26 + HB2 ASP 65 OK 100 100 100 100 2.0-6.6 10902/3.0=100...(19) QD1 LEU 69 + HB2 ASP 65 OK 68 96 100 71 4.4-8.1 9875/4.0=28...(9) HG12 ILE 56 + HB2 ASP 65 OK 46 76 80 76 4.6-10.8 ~1479=31, ~1458=27...(7) HG13 ILE 56 + HB2 ASP 65 OK 37 78 65 73 5.5-11.5 ~1479=31, ~1458=27...(7) HB2 LEU 72 - HB2 ASP 65 far 10 96 10 - 7.7-11.0 QG2 THR 92 - HB2 ASP 65 lone 3 73 40 11 6.8-10.3 2143/8382=9 HB3 LEU 108 - HB2 ASP 65 far 0 99 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 11447 from cnoeabs.peaks (4.03, 4.43, 58.05 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 63 + HA ILE 58 OK 100 100 100 100 1.4-2.9 8364=85, 1798/9877=53...(21) HA GLN 25 - HA ILE 58 far 5 92 5 - 5.0-12.2 HB THR 107 - HA ILE 58 far 0 97 0 - 6.6-10.2 HB2 SER 103 - HA ILE 58 far 0 90 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 11448 from cnoeabs.peaks (8.29, 4.43, 58.05 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: H LEU 64 + HA ILE 58 OK 99 100 100 100 2.2-4.0 3.6/10955=66, 8365=52...(13) H THR 18 - HA ILE 58 far 5 99 5 - 5.2-14.5 H GLN 25 - HA ILE 58 far 4 83 5 - 5.7-14.7 H THR 99 - HA ILE 58 far 0 85 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 11450 from cnoeabs.peaks (8.97, 4.03, 62.73 ppm; 5.33 A): 1 out of 3 assignments used, quality = 1.00: H MET 59 + HA VAL 63 OK 100 100 100 100 1.3-4.6 8298=98, 1552/10955=88...(19) H MET 59 - HB2 SER 103 far 0 66 0 - 8.0-14.3 H MET 59 - HB3 SER 100 far 0 78 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 11451 from cnoeabs.peaks (8.99, 0.91, 21.64 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.85: H MET 59 + QG1 VAL 63 OK 85 85 100 100 4.1-6.0 3.6/9877=83...(18) H MET 59 - QG1 VAL 53 far 0 49 0 - 8.9-12.5 Violated in 4 structures by 0.06 A. Peak 11452 from cnoeabs.peaks (9.00, 0.93, 20.65 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.65: H MET 59 + QG2 VAL 63 OK 65 65 100 99 3.4-5.8 11451/2.1=80...(13) Violated in 1 structures by 0.02 A. Peak 11453 from cnoeabs.peaks (9.20, 0.93, 20.65 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H ASP 65 + QG2 VAL 63 OK 99 100 100 99 2.1-5.9 6625/8353=69...(11) H TYR 112 - QG2 VAL 63 far 0 100 0 - 7.0-11.8 Violated in 3 structures by 0.10 A. Peak 11454 from cnoeabs.peaks (9.19, 0.91, 21.64 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: H ASP 65 + QG1 VAL 63 OK 100 100 100 100 2.4-5.9 11453/2.1=100...(13) H TYR 112 + QG1 VAL 53 OK 25 65 90 42 6.1-8.8 7371/9833=39, 7362/10932=3 H TYR 112 - QG1 VAL 63 far 5 100 5 - 7.1-12.4 H ASP 65 - QG1 VAL 53 far 0 65 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 11455 from cnoeabs.peaks (1.68, 0.91, 21.64 ppm; 3.67 A): 1 out of 15 assignments used, quality = 0.23: HG LEU 26 + QG1 VAL 63 OK 23 100 25 92 3.8-8.2 8352/2.1=43...(22) HB2 LEU 95 - QG1 VAL 63 far 4 87 5 - 3.2-11.3 HB3 LEU 95 - QG1 VAL 63 far 4 85 5 - 3.2-11.5 HB2 ARG 145 - QG1 VAL 53 far 3 54 5 - 4.8-19.9 HB ILE 58 - QG1 VAL 63 far 0 89 0 - 5.6-7.1 HB2 MET 68 - QG1 VAL 63 far 0 78 0 - 6.0-9.6 HG LEU 97 - QG1 VAL 63 far 0 100 0 - 6.1-12.6 HG2 ARG 140 - QG1 VAL 53 far 0 32 0 - 6.7-15.4 HD2 LYS 48 - QG1 VAL 53 far 0 50 0 - 7.1-11.1 HD3 LYS 48 - QG1 VAL 53 far 0 59 0 - 7.1-11.4 HG LEU 26 - QG1 VAL 53 far 0 64 0 - 7.7-11.0 HD2 LYS 93 - QG1 VAL 63 far 0 99 0 - 8.2-14.0 HB ILE 58 - QG1 VAL 53 far 0 52 0 - 8.7-13.3 HB3 LEU 95 - QG1 VAL 53 far 0 49 0 - 9.2-16.4 HB2 LEU 95 - QG1 VAL 53 far 0 50 0 - 9.6-16.2 Violated in 20 structures by 2.55 A. Peak 11457 from cnoeabs.peaks (8.34, 3.58, 50.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H ASP 13 + HD2 PRO 12 OK 100 100 100 100 3.2-5.6 6008=100, 6003/3.6=100...(10) Violated in 0 structures by 0.00 A. Peak 11458 from cnoeabs.peaks (8.14, 2.93, 30.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.1-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 11459 from cnoeabs.peaks (7.23, 3.29, 30.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HE3 TRP 17 + HB3 TRP 17 OK 97 97 100 100 2.4-4.0 4.2=100 QD TYR 27 - HB3 TRP 17 far 10 65 15 - 7.3-20.9 Violated in 0 structures by 0.00 A. Peak 11460 from cnoeabs.peaks (7.70, 4.04, 58.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H GLU 28 + HA GLN 25 OK 93 100 95 98 3.2-5.7 6110/10860=41, 10859=37...(26) H GLN 62 - HA GLN 25 far 0 57 0 - 7.0-12.3 Violated in 11 structures by 0.51 A. Peak 11461 from cnoeabs.peaks (7.50, 2.17, 28.45 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.9-5.0 4.4=100 HD1 TRP 88 + HB3 LYS 86 OK 49 63 100 77 4.4-6.7 4747/3.0=32, ~8915=31...(7) HE22 GLN 62 - HB2 GLN 25 poor 6 68 35 24 5.5-14.1 8340/9873=22 H TYR 70 - HB2 GLN 25 far 5 97 5 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 11462 from cnoeabs.peaks (7.18, 2.17, 28.45 ppm; 5.95 A): 1 out of 4 assignments used, quality = 0.46: QD TYR 27 + HB2 GLN 25 OK 46 89 65 80 4.2-8.4 4.6/210=34, 4792/4.6=20...(11) H LYS 36 - HB2 GLN 25 far 10 100 10 - 6.4-12.6 QE TYR 115 - HB2 GLN 25 far 7 68 10 - 6.9-16.2 HE3 TRP 88 - HB3 LYS 86 far 0 65 0 - 8.2-10.0 Violated in 18 structures by 1.14 A. Peak 11463 from cnoeabs.peaks (6.89, 2.10, 28.45 ppm; 6.63 A): 3 out of 6 assignments used, quality = 1.00: HE21 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.7-4.8 4.4=100 H LEU 29 + HB3 GLN 25 OK 81 89 95 97 3.4-8.6 200/2.9=43, 10856/4.6=29...(18) HE21 GLN 22 + HB3 GLN 25 OK 26 99 30 88 4.2-14.4 ~11284=88 HZ PHE 23 - HB3 GLN 25 lone 6 95 40 17 4.3-13.9 4807/9872=15 HD2 HIS 14 - HB3 GLN 25 far 5 100 5 - 4.3-20.2 HE21 GLN 111 - HB3 GLN 25 far 5 99 5 - 6.4-19.8 Violated in 0 structures by 0.00 A. Peak 11464 from cnoeabs.peaks (0.58, 1.69, 26.81 ppm; 4.23 A): 2 out of 9 assignments used, quality = 0.96: QD1 ILE 56 + HG LEU 26 OK 90 95 95 100 1.6-6.5 10595/2.1=76, 10597=69...(36) QD1 LEU 66 + HG LEU 26 OK 64 99 65 100 3.8-6.5 10911/2.1=49, ~11466=45...(29) QG2 ILE 58 - HG LEU 97 far 4 88 5 - 5.0-10.7 QD1 ILE 56 - HG LEU 97 far 0 81 0 - 6.6-13.3 QD1 LEU 66 - HG LEU 97 far 0 87 0 - 6.6-13.5 QD1 ILE 58 - HG LEU 26 far 0 68 0 - 6.9-10.0 QD1 ILE 58 - HG LEU 97 far 0 55 0 - 7.1-12.7 QG1 VAL 71 - HG LEU 26 far 0 100 0 - 7.9-12.2 QG2 ILE 58 - HG LEU 26 far 0 99 0 - 8.8-12.5 Violated in 3 structures by 0.07 A. Peak 11465 from cnoeabs.peaks (1.57, 1.08, 26.57 ppm; 3.82 A): 2 out of 13 assignments used, quality = 0.92: HB2 LEU 66 + QD2 LEU 26 OK 89 100 90 99 2.5-5.8 2.9/11466=51...(28) HG3 LYS 36 + HG2 ARG 35 OK 22 73 40 77 2.1-8.9 4.6/6198=14, 1.8/613=13...(27) HG3 ARG 55 - QD2 LEU 26 far 7 71 10 - 4.0-12.5 HB2 LEU 66 - HG2 ARG 35 far 5 99 5 - 3.8-11.7 HG2 ARG 55 - QD2 LEU 26 far 3 65 5 - 5.0-12.8 HG3 LYS 36 - QD2 LEU 26 far 0 76 0 - 5.7-11.3 HG3 ARG 124 - HG2 ARG 35 far 0 98 0 - 6.0-18.6 HG3 ARG 124 - QD2 LEU 26 far 0 99 0 - 7.2-16.2 HD3 LYS 61 - QD2 LEU 26 far 0 76 0 - 9.1-15.2 HB2 LEU 79 - HG2 ARG 35 far 0 68 0 - 9.1-21.1 HB2 LEU 79 - QD2 LEU 26 far 0 71 0 - 9.3-13.9 HD2 LYS 61 - QD2 LEU 26 far 0 76 0 - 9.8-15.0 HB2 LEU 126 - HG2 ARG 35 far 0 99 0 - 9.8-22.3 Violated in 6 structures by 0.21 A. Peak 11466 from cnoeabs.peaks (1.07, 1.72, 26.41 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 26 + HG LEU 66 OK 95 100 95 100 1.9-6.0 10961/2.9=57...(26) QG2 VAL 53 - HG LEU 66 poor 12 89 30 45 4.3-7.2 9862/2.1=19, 10452=15...(6) HG2 ARG 35 - HG LEU 66 far 10 100 10 - 4.6-12.3 HG3 LYS 114 - HG LEU 66 far 0 87 0 - 7.2-12.3 HG13 ILE 91 - HG LEU 66 far 0 76 0 - 9.8-15.4 Violated in 10 structures by 0.24 A. Peak 11467 from cnoeabs.peaks (1.18, 1.72, 26.41 ppm; 4.09 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 26 + HG LEU 66 OK 100 100 100 100 1.9-4.6 2.1/11466=69...(27) HG13 ILE 56 + HG LEU 66 OK 65 78 85 98 2.0-8.2 2.1/1903=31, ~9864=25...(22) HG12 ILE 56 + HG LEU 66 OK 60 76 80 98 2.1-8.7 2.1/1903=31, 9899/2.1=25...(22) QD1 LEU 69 + HG LEU 66 OK 32 96 35 95 2.4-7.6 ~8478=50, 8474/2.1=33...(17) HB3 LEU 108 - HG LEU 66 far 0 99 0 - 7.6-12.4 QG2 THR 92 - HG LEU 66 far 0 73 0 - 8.5-11.9 HB2 LEU 72 - HG LEU 66 far 0 96 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 11468 from cnoeabs.peaks (8.10, 1.68, 26.52 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.83: H ASN 96 + HG LEU 97 OK 83 83 100 100 4.6-7.5 4.6/10140=80...(19) H ASN 96 - HG LEU 26 far 3 69 5 - 8.0-13.9 H TYR 115 - HG LEU 26 far 0 67 0 - 8.4-14.2 Violated in 5 structures by 0.07 A. Peak 11469 from cnoeabs.peaks (1.83, 2.23, 36.00 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.98: HD3 LYS 36 + HG2 GLU 37 OK 95 96 100 99 2.7-4.7 10800=72, 1.8/11470=60...(15) HB3 GLU 28 + HG2 GLU 28 OK 57 57 100 100 2.2-3.0 3.0=100 HB2 LYS 93 - HG2 GLU 28 far 0 80 0 - 6.2-18.5 HB3 MET 68 - HG2 GLU 28 far 0 78 0 - 7.4-15.1 HB3 GLU 28 - HG2 GLU 37 far 0 76 0 - 7.5-15.9 HB2 MET 11 - HG2 GLU 28 far 0 67 0 - 8.1-28.2 HD3 LYS 36 - HG2 GLU 28 far 0 76 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 11470 from cnoeabs.peaks (1.74, 2.23, 36.00 ppm; 4.73 A): 1 out of 9 assignments used, quality = 0.95: HD2 LYS 36 + HG2 GLU 37 OK 95 96 100 100 1.8-5.2 1.8/11486=76...(14) HB3 ARG 35 - HG2 GLU 37 poor 15 73 20 - 5.4-9.0 HB2 PRO 12 - HG2 GLU 28 far 7 70 10 - 3.4-28.0 HB3 ARG 35 - HG2 GLU 28 far 5 55 10 - 4.4-10.5 HG LEU 39 - HG2 GLU 37 far 3 60 5 - 5.5-8.4 HD2 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.5-14.9 HG LEU 39 - HG2 GLU 28 far 0 44 0 - 7.7-11.9 HG LEU 95 - HG2 GLU 28 far 0 72 0 - 7.9-17.1 HG LEU 66 - HG2 GLU 28 far 0 63 0 - 7.9-13.7 Violated in 4 structures by 0.05 A. Peak 11472 from cnoeabs.peaks (0.01, 0.96, 25.10 ppm; 6.40 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + QD1 LEU 29 OK 96 96 100 100 1.8-6.9 10578/8075=87...(28) Violated in 2 structures by 0.04 A. Peak 11473 from cnoeabs.peaks (8.40, 2.98, 42.06 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: H GLY 31 + HB2 ASP 30 OK 100 100 100 100 1.6-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 11474 from cnoeabs.peaks (8.41, 3.07, 42.06 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.92: H GLY 31 + HB3 ASP 30 OK 92 92 100 100 2.0-4.5 4.4=100 H GLY 31 - HE3 LYS 34 lone 3 74 35 13 3.6-12.4 6149/10824=8, 4.7/6138=1...(4) H GLY 31 - HE2 LYS 34 lone 2 63 35 9 2.8-12.1 6149/10824=6, 6144=1 H GLU 75 - HE3 LYS 34 far 0 85 0 - 6.7-25.5 H GLU 75 - HE2 LYS 34 far 0 74 0 - 7.9-25.7 H GLU 75 - HB3 ASP 30 far 0 100 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 11475 from cnoeabs.peaks (7.29, 3.07, 42.06 ppm; 4.56 A): 3 out of 14 assignments used, quality = 0.98: H ASP 30 + HB3 ASP 30 OK 92 92 100 100 2.3-4.0 3.8=100 H ARG 35 + HE3 LYS 34 OK 59 68 90 96 2.6-6.8 6178/3.7=50, 6176/4.6=45...(20) H ARG 35 + HE2 LYS 34 OK 48 59 85 96 1.8-6.4 6178/3.7=50, 6176/4.6=45...(21) H ASP 30 - HE2 LYS 34 poor 19 63 30 - 2.5-13.3 H PHE 67 - HE3 LYS 34 poor 18 85 30 72 2.9-14.9 11234/2.9=29...(14) H PHE 67 - HE2 LYS 34 poor 18 75 35 70 4.5-14.9 11234/2.9=29...(12) H ARG 35 - HB3 ASP 30 far 4 87 5 - 5.9-10.9 H ASP 30 - HE3 LYS 34 lone 3 74 35 13 2.9-13.4 8081/10824=6, 6138=2...(4) QE PHE 106 - HE3 LYS 86 lone 0 90 50 1 2.0-13.7 QE PHE 106 - HE2 LYS 86 lone 0 91 45 1 3.6-12.5 HZ2 TRP 17 - HB3 ASP 30 far 0 99 0 - 6.4-26.7 H PHE 67 - HB3 ASP 30 far 0 100 0 - 7.2-13.0 QD TYR 115 - HE3 LYS 34 far 0 77 0 - 8.4-16.7 QD TYR 115 - HE2 LYS 34 far 0 66 0 - 8.8-16.7 Violated in 0 structures by 0.00 A. Peak 11476 from cnoeabs.peaks (3.79, 2.09, 32.16 ppm; 5.60 A): 1 out of 2 assignments used, quality = 0.59: HA TYR 27 + HB3 LYS 36 OK 59 100 60 98 3.1-9.4 ~11208=49, 5.6/10614=44...(24) HA2 GLY 125 - HB2 PRO 129 far 0 58 0 - 9.1-14.1 Violated in 12 structures by 1.20 A. Peak 11478 from cnoeabs.peaks (0.94, 2.43, 31.81 ppm; 5.88 A): 3 out of 18 assignments used, quality = 0.99: QG2 ILE 91 + HG2 MET 68 OK 86 98 100 88 4.8-6.8 11577/3.3=45...(11) QD2 LEU 29 + HG2 MET 68 OK 80 81 100 99 1.5-6.6 4.0/10847=52, ~11531=52...(23) QD1 LEU 29 + HG2 MET 68 OK 68 68 100 99 1.7-4.7 4.0/10847=52...(25) HG3 ARG 35 - HB3 PRO 33 poor 20 64 40 78 4.5-10.0 4.5/8418=42, ~10606=29...(9) HG3 ARG 35 - HG2 MET 68 poor 18 71 25 - 5.5-10.9 QG2 VAL 63 - HG2 MET 68 far 15 98 15 - 6.3-11.5 QG1 VAL 63 - HG2 MET 68 far 9 60 15 - 6.1-9.9 QD2 LEU 29 - HB3 PRO 33 far 7 73 10 - 4.9-13.9 QD1 LEU 29 - HB3 PRO 33 far 6 61 10 - 6.4-13.2 HB2 LEU 64 - HG2 MET 68 far 4 89 5 - 5.5-11.4 QG2 VAL 63 - HG2 MET 11 far 4 87 5 - 6.9-15.9 QG1 VAL 63 - HG2 MET 11 far 2 49 5 - 6.2-15.0 QD2 LEU 29 - HG2 MET 11 far 0 68 0 - 8.5-20.3 HB2 LEU 64 - HG2 MET 11 far 0 76 0 - 8.5-16.9 HB2 LEU 108 - HG2 MET 68 far 0 99 0 - 9.0-11.9 QG1 VAL 63 - HB3 PRO 33 far 0 54 0 - 9.2-17.1 QG2 VAL 63 - HB3 PRO 33 far 0 92 0 - 9.5-16.1 QD1 LEU 29 - HG2 MET 11 far 0 56 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 11479 from cnoeabs.peaks (2.09, 1.50, 25.32 ppm; 4.24 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 33 + HG2 LYS 34 OK 100 100 100 100 2.1-5.4 10997=36, 10995/1.8=36...(43) HG3 PRO 33 + HG2 LYS 34 OK 94 99 95 100 3.2-5.9 10997=40, 6159/6166=34...(43) HB2 LEU 26 + HG2 LYS 34 OK 31 78 45 87 3.2-16.8 246/1.8=15, ~10584=13...(27) HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 7.7-11.0 HB3 GLN 25 - HG2 LYS 34 far 0 100 0 - 8.2-17.4 HB2 GLU 75 - HG2 LYS 34 far 0 68 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 11480 from cnoeabs.peaks (3.04, 1.82, 30.27 ppm; 4.70 A): 2 out of 10 assignments used, quality = 0.96: HB3 ASP 65 + HB3 MET 68 OK 94 100 95 99 2.9-7.2 ~11529=53, 1.8/11481=46...(19) HB2 PHE 67 + HB3 MET 68 OK 35 100 35 99 5.6-7.4 4.4/6673=68, ~8417=42...(17) HE2 LYS 34 - HB3 MET 68 far 14 93 15 - 3.3-16.1 HB3 ASP 30 - HB3 MET 68 poor 13 65 20 - 5.5-14.4 HE3 LYS 34 - HB3 MET 68 far 13 87 15 - 5.0-15.7 HD3 ARG 35 - HB3 MET 68 far 4 71 5 - 5.5-15.5 HB2 TYR 27 - HB3 MET 68 far 0 85 0 - 7.6-14.7 HB3 TRP 88 - HB3 MET 68 far 0 65 0 - 8.5-14.4 HE2 LYS 86 - HB2 ARG 141 far 0 71 0 - 9.7-17.3 HE3 LYS 86 - HB2 ARG 141 far 0 74 0 - 9.8-17.4 Violated in 6 structures by 0.12 A. Peak 11481 from cnoeabs.peaks (2.48, 1.82, 30.27 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.90: HB2 ASP 65 + HB3 MET 68 OK 78 99 80 99 2.7-6.9 11529/1.8=71...(17) HB3 GLU 131 + HB VAL 80 OK 56 56 100 100 5.2-6.1 ~8759=70, ~8752=68...(37) HG3 GLU 28 - HB3 MET 68 far 0 71 0 - 7.4-14.4 Violated in 10 structures by 0.16 A. Peak 11482 from cnoeabs.peaks (3.79, 1.87, 32.16 ppm; 5.55 A): 4 out of 5 assignments used, quality = 1.00: HA GLN 47 + HB3 LYS 48 OK 92 92 100 99 5.5-6.6 2.9/11664=86...(9) HA GLN 47 + HB2 LYS 48 OK 87 91 100 95 5.8-6.6 ~11664=65, ~10474=58...(6) HA TYR 27 + HB2 LYS 36 OK 65 100 65 100 3.0-9.9 10971/1.8=92, ~11208=49...(12) HA3 GLY 50 + HB2 LYS 48 OK 27 50 60 90 6.4-7.6 ~8187=56, 2.9/8191=44...(5) HA3 GLY 50 - HB3 LYS 48 far 8 51 15 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 11483 from cnoeabs.peaks (0.63, 2.13, 32.11 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 64 + HG2 GLN 111 OK 100 100 100 100 1.5-4.7 8372/1.8=99, 8373=85...(26) QD2 LEU 79 - HG2 GLN 111 far 0 93 0 - 7.1-11.6 Violated in 0 structures by 0.00 A. Peak 11484 from cnoeabs.peaks (1.21, 2.13, 32.11 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: QG2 THR 107 + HG2 GLN 111 OK 98 98 100 100 1.7-3.8 9254/1.8=97, 10165=96...(21) HB3 LEU 108 + HG2 GLN 111 OK 71 71 100 100 3.9-7.4 3.0/10220=80, ~3473=42...(19) HG13 ILE 56 + HG2 GLN 111 OK 57 97 65 91 6.4-11.4 ~11023=29, ~11024=26...(12) HG12 ILE 56 - HG2 GLN 111 far 15 97 15 - 7.5-10.8 HG12 ILE 101 - HG2 GLN 111 far 8 83 10 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 11485 from cnoeabs.peaks (1.66, 2.13, 32.11 ppm; 4.01 A): 1 out of 8 assignments used, quality = 0.85: HB2 PRO 57 + HG2 GLN 111 OK 85 98 100 86 1.8-5.4 11514=66, 10593/8373=42...(6) HB2 LYS 114 - HG2 GLN 111 far 5 99 5 - 5.3-8.1 HB2 LEU 95 - HG2 GLN 111 far 0 99 0 - 5.6-13.9 HG LEU 97 - HG2 GLN 111 far 0 71 0 - 5.8-13.4 HB2 ARG 145 - HG2 GLN 111 far 0 97 0 - 7.9-21.3 HG13 ILE 136 - HG2 GLN 111 far 0 100 0 - 9.0-13.6 HB3 LEU 26 - HG2 GLN 111 far 0 76 0 - 9.7-16.2 HB2 MET 68 - HG2 GLN 111 far 0 100 0 - 9.7-13.9 Violated in 4 structures by 0.10 A. Peak 11486 from cnoeabs.peaks (2.24, 1.82, 28.90 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 37 + HD3 LYS 36 OK 100 100 100 100 2.7-4.7 11470/1.8=82...(15) HB2 GLU 28 - HD3 LYS 36 far 4 83 5 - 6.4-14.6 HG2 GLU 28 - HD3 LYS 36 far 0 89 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 11487 from cnoeabs.peaks (2.23, 1.73, 28.90 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 37 + HD2 LYS 36 OK 100 100 100 100 1.8-5.2 11486/1.8=100...(14) HB2 GLU 28 - HD2 LYS 36 far 14 90 15 - 5.5-15.7 HG2 GLU 28 - HD2 LYS 36 far 9 95 10 - 7.5-14.9 HG3 GLU 90 - HB3 GLU 81 far 6 62 10 - 7.8-14.2 HG3 GLU 90 - HB2 GLU 81 far 0 60 0 - 8.3-12.8 HG2 MET 113 - HB2 GLU 81 far 0 73 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 11488 from cnoeabs.peaks (6.96, 3.06, 42.25 ppm; 5.44 A): 4 out of 9 assignments used, quality = 0.99: HD21 ASN 139 + HE2 LYS 86 OK 80 93 90 95 2.1-9.1 11565/3.0=47, 9743=42...(9) HD21 ASN 139 + HE3 LYS 86 OK 79 93 90 94 2.3-9.6 11565/3.0=47...(9) QD PHE 38 + HE3 LYS 34 OK 47 72 65 99 2.5-12.6 9794/3.7=72, 9797/3.7=71...(12) QD PHE 38 + HE2 LYS 34 OK 42 65 65 99 2.1-11.9 9794/3.7=72, 9797/3.7=71...(12) QD PHE 23 - HE3 LYS 34 far 2 46 5 - 6.3-17.0 QD PHE 23 - HE2 LYS 34 far 2 40 5 - 6.5-17.3 QD PHE 23 - HB3 ASP 30 lone 0 67 35 2 2.2-16.1 QD PHE 38 - HB3 ASP 30 far 0 97 0 - 7.2-14.6 HD2 HIS 10 - HB3 ASP 30 far 0 84 0 - 8.5-32.3 Violated in 1 structures by 0.06 A. Peak 11489 from cnoeabs.peaks (7.90, 3.06, 42.25 ppm; 5.92 A): 4 out of 6 assignments used, quality = 0.99: HD22 ASN 139 + HE2 LYS 86 OK 85 98 90 97 3.7-10.8 ~11565=48, 1.7/9743=46...(9) HD22 ASN 139 + HE3 LYS 86 OK 85 98 90 96 3.1-11.3 ~11565=48, 1.7/9743=44...(9) H ILE 83 + HE2 LYS 86 OK 41 100 60 69 6.3-8.4 11562/3.0=34...(6) H ILE 83 + HE3 LYS 86 OK 26 100 40 66 6.2-8.3 11562/3.0=34...(6) H ASN 139 - HE2 LYS 86 poor 19 78 60 40 5.0-11.6 5.8/9743=27...(3) H ASN 139 - HE3 LYS 86 poor 16 78 60 35 5.4-11.9 5.8/9743=26...(3) Violated in 2 structures by 0.02 A. Peak 11490 from cnoeabs.peaks (6.69, 1.82, 28.90 ppm; 5.48 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 27 + HD3 LYS 36 OK 100 100 100 100 2.0-5.9 9779/2.9=75...(25) QE TYR 70 - HD3 LYS 36 far 0 95 0 - 7.0-17.0 HZ PHE 43 - HD3 LYS 36 far 0 78 0 - 9.2-13.8 Violated in 3 structures by 0.06 A. Peak 11491 from cnoeabs.peaks (7.12, 4.00, 58.65 ppm; 5.36 A): 2 out of 5 assignments used, quality = 0.97: QE PHE 45 + HA GLU 122 OK 89 89 100 100 5.7-6.7 9446/3.0=82...(10) QD TYR 117 + HA LYS 114 OK 75 81 100 93 3.6-6.8 10204/3777=46...(14) QD TYR 117 - HA GLU 122 far 3 66 5 - 6.7-11.4 QE PHE 45 - HA LYS 114 far 0 100 0 - 6.9-11.2 QD PHE 106 - HA LYS 114 far 0 95 0 - 9.9-14.1 Violated in 2 structures by 0.02 A. Peak 11492 from cnoeabs.peaks (1.62, 2.26, 36.00 ppm; 4.23 A): 2 out of 11 assignments used, quality = 0.92: HB2 LEU 87 + HG3 GLU 90 OK 77 99 80 98 3.0-6.6 2803/9807=40...(32) HB2 LEU 87 + HG2 GLU 90 OK 63 70 95 94 4.1-5.9 ~9807=25, ~8899=20...(28) HG2 ARG 141 - HG3 GLU 142 poor 19 35 55 - 2.6-7.7 HG2 ARG 144 - HG3 GLU 142 poor 8 31 25 - 5.0-10.5 HG3 ARG 144 - HG3 GLU 142 far 7 44 15 - 4.6-11.3 HD3 LYS 93 - HG2 GLU 90 far 6 41 15 - 4.9-10.9 HD3 LYS 93 - HG3 GLU 90 far 3 65 5 - 5.5-10.9 HB2 LEU 97 - HG2 GLU 90 far 0 57 0 - 6.8-14.0 HB2 LEU 97 - HG3 GLU 90 far 0 87 0 - 7.7-14.0 HG LEU 108 - HG2 GLU 90 far 0 60 0 - 8.1-11.1 HG LEU 108 - HG3 GLU 90 far 0 90 0 - 8.2-10.9 Violated in 7 structures by 0.13 A. Peak 11493 from cnoeabs.peaks (1.76, 2.38, 36.00 ppm; 5.23 A): 3 out of 9 assignments used, quality = 0.98: HG LEU 95 + HB ILE 91 OK 84 97 100 87 2.5-6.6 2.1/9071=19, ~9075=18...(18) HG LEU 72 + HB ILE 91 OK 65 65 100 100 4.9-5.8 ~8542=61, ~8541=60...(54) HD2 LYS 36 + HG3 GLU 37 OK 63 63 100 100 2.4-6.5 ~10800=82, 2.9/9800=77...(16) HG LEU 39 - HG3 GLU 37 poor 19 95 20 - 5.2-8.4 HB3 ARG 35 - HG3 GLU 37 far 15 99 15 - 5.4-8.7 HB3 MET 59 - HB ILE 91 far 0 81 0 - 8.3-11.1 HG2 PRO 57 - HB ILE 91 far 0 68 0 - 8.9-12.6 HB2 GLU 81 - HB ILE 91 far 0 75 0 - 9.1-11.6 HB ILE 83 - HB ILE 91 far 0 95 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 11494 from cnoeabs.peaks (1.80, 2.38, 36.00 ppm; 5.21 A): 3 out of 12 assignments used, quality = 1.00: HB3 LEU 72 + HB ILE 91 OK 97 97 100 100 4.0-5.2 8534/3.2=79, 8535/2.1=70...(61) HD3 LYS 36 + HG3 GLU 37 OK 90 90 100 100 1.9-6.2 10800/1.8=85...(16) HG LEU 72 + HB ILE 91 OK 75 75 100 100 4.9-5.8 ~8542=61, ~8541=60...(53) HD2 LYS 34 - HG3 GLU 37 poor 19 95 20 - 5.1-9.7 HB3 MET 68 - HB ILE 91 poor 17 81 35 59 5.1-9.2 ~10992=21, ~9915=16...(10) HD3 LYS 34 - HG3 GLU 37 far 9 95 10 - 6.4-9.7 HB3 LYS 24 - HB ILE 91 far 5 94 5 - 6.4-18.2 HB3 MET 59 - HB ILE 91 far 0 58 0 - 8.3-11.1 HG2 PRO 57 - HB ILE 91 far 0 73 0 - 8.9-12.6 HB2 ARG 124 - HG3 GLU 37 far 0 100 0 - 9.6-23.0 HB3 LYS 24 - HG3 GLU 37 far 0 99 0 - 9.6-19.1 HD3 LYS 86 - HB ILE 91 far 0 96 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 11495 from cnoeabs.peaks (3.86, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 36 + HB3 LEU 39 OK 98 98 100 100 4.2-5.3 8104/3.2=96, 6253/3.3=95...(22) HA MET 68 - HB3 LEU 39 far 4 87 5 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 11496 from cnoeabs.peaks (1.58, 0.67, 22.21 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 66 + QD2 LEU 39 OK 98 98 100 100 1.7-4.0 1.8/11497=62, 1888=39...(47) HG3 LYS 36 - QD2 LEU 39 far 5 93 5 - 5.4-8.7 HG3 ARG 124 - QD2 LEU 39 far 0 100 0 - 5.7-11.8 HB2 LEU 79 - QD2 LEU 39 far 0 90 0 - 8.5-12.6 HB2 LEU 97 - QD2 LEU 39 far 0 68 0 - 9.6-14.6 HG LEU 108 - QD2 LEU 39 far 0 63 0 - 9.8-12.5 Violated in 1 structures by 0.00 A. Peak 11497 from cnoeabs.peaks (1.43, 0.67, 22.21 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.90: HB3 LEU 66 + QD2 LEU 39 OK 90 90 100 100 1.5-4.7 1.8/11496=89...(52) HB3 LYS 123 - QD2 LEU 39 far 5 90 5 - 5.9-9.9 HG2 LYS 24 - QD2 LEU 39 far 4 73 5 - 4.5-11.9 HD2 LYS 114 - QD2 LEU 39 far 0 63 0 - 6.4-14.0 HG2 LYS 36 - QD2 LEU 39 far 0 73 0 - 6.5-8.8 HB3 LYS 114 - QD2 LEU 39 far 0 100 0 - 7.7-12.7 HG LEU 126 - QD2 LEU 39 far 0 63 0 - 8.7-13.5 HG3 LYS 93 - QD2 LEU 39 far 0 81 0 - 9.9-16.2 Violated in 1 structures by 0.01 A. Peak 11498 from cnoeabs.peaks (8.75, 2.74, 36.36 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: H PHE 43 + HB3 PHE 43 OK 90 90 100 100 2.3-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 11499 from cnoeabs.peaks (2.96, 4.16, 62.87 ppm; 4.72 A): 4 out of 6 assignments used, quality = 0.99: HE2 LYS 48 + HB3 SER 44 OK 77 97 95 84 3.5-8.1 10982=27, 1.8/10982=26...(12) HE3 LYS 48 + HB2 SER 44 OK 74 93 95 83 2.8-6.5 10982=26, 10982/1.8=25...(12) HE3 LYS 48 + HB3 SER 44 OK 74 93 95 83 2.5-6.7 10982=28, 1.8/10982=25...(12) HE2 LYS 48 + HB2 SER 44 OK 61 97 75 83 4.2-6.7 1.8/10982=24...(12) HB2 TYR 115 - HB2 SER 44 far 0 97 0 - 8.3-10.9 HB2 TYR 115 - HB3 SER 44 far 0 97 0 - 8.6-11.9 Violated in 1 structures by 0.00 A. Peak 11500 from cnoeabs.peaks (2.73, 4.16, 62.87 ppm; 6.80 A): 5 out of 8 assignments used, quality = 0.98: HB3 PHE 43 + HB2 SER 44 OK 68 90 100 75 5.1-6.4 4.5/6352=49...(6) HB3 PHE 43 + HB3 SER 44 OK 67 90 100 74 4.9-6.5 4.5/6353=49, ~10730=21...(5) HB3 MET 46 + HB2 SER 44 OK 53 98 100 54 5.7-7.5 ~9817=21, 6347/3.9=20...(8) HB3 MET 46 + HB3 SER 44 OK 53 98 100 54 6.4-8.2 ~9817=21, 6347/3.9=20...(7) HB3 ASP 40 + HB2 SER 44 OK 35 73 95 50 5.6-9.2 4.4/10730=39, 6347/3.9=8...(4) HB3 ASP 40 - HB3 SER 44 poor 10 73 50 28 6.2-9.2 4.4/10730=14, 6347/3.9=8...(4) HB2 PHE 38 - HB2 SER 44 far 5 100 5 - 8.2-11.7 HB2 PHE 38 - HB3 SER 44 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 11501 from cnoeabs.peaks (6.21, 3.51, 38.81 ppm; 6.27 A): 1 out of 2 assignments used, quality = 0.54: QE TYR 119 + HB2 PHE 45 OK 54 57 95 99 2.5-9.4 2.2/11226=72, ~11227=68...(7) HZ PHE 38 - HB2 PHE 45 far 0 96 0 - 7.9-15.7 Violated in 3 structures by 0.22 A. Peak 11502 from cnoeabs.peaks (6.25, 3.46, 38.81 ppm; 6.33 A): 1 out of 3 assignments used, quality = 0.93: QE TYR 119 + HB3 PHE 45 OK 93 98 95 100 1.6-10.1 2.2/11227=86...(9) QE PHE 38 - HB3 PHE 45 poor 10 87 25 46 5.5-13.7 5676/10831=14...(5) HZ PHE 38 - HB3 PHE 45 far 6 63 10 - 7.3-16.6 Violated in 3 structures by 0.26 A. Peak 11503 from cnoeabs.peaks (3.08, 3.90, 57.09 ppm; 5.88 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 49 + HA MET 46 OK 100 100 100 100 2.1-4.2 8194=100, 1.8/8193=99...(14) HA TYR 119 + HA MET 46 OK 51 99 75 69 5.6-9.0 10303/10682=55...(4) Violated in 0 structures by 0.00 A. Peak 11504 from cnoeabs.peaks (2.08, 3.90, 57.09 ppm; 5.12 A): 2 out of 6 assignments used, quality = 1.00: HD2 ARG 49 + HA MET 46 OK 99 99 100 100 1.8-5.3 8193=99, 1.8/8194=97...(13) HG2 PRO 118 + HA MET 46 OK 57 97 70 84 2.8-8.8 1298/8194=32...(12) HB2 PRO 52 - HA MET 46 poor 20 78 30 84 5.2-8.0 10676/3.6=59, ~10928=36...(7) HG2 GLU 122 - HA MET 46 far 0 100 0 - 6.8-12.5 HB VAL 53 - HA MET 46 far 0 81 0 - 7.0-9.5 HB2 PRO 129 - HA MET 46 far 0 100 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 11505 from cnoeabs.peaks (1.61, 3.90, 57.09 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 49 + HA MET 46 OK 100 100 100 100 1.6-4.2 9802=91, 1.8/11506=86...(17) HG3 LYS 48 - HA MET 46 far 9 93 10 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 11506 from cnoeabs.peaks (1.37, 3.90, 57.09 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.96: HG2 ARG 49 + HA MET 46 OK 96 97 100 100 1.9-4.4 1.8/11505=67...(16) HG LEU 116 - HA MET 46 far 0 65 0 - 6.6-9.3 HG LEU 132 - HA MET 46 far 0 100 0 - 9.2-12.4 Violated in 1 structures by 0.01 A. Peak 11507 from cnoeabs.peaks (4.20, 2.39, 34.70 ppm; 6.12 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 43 + HG2 MET 46 OK 100 100 100 100 1.7-3.1 971/3.0=90, 10486/3.3=85...(25) HA PHE 45 + HG2 MET 46 OK 89 90 100 99 5.1-7.1 ~8172=69, 3.6/1066=66...(14) HA PHE 67 - HG2 MET 46 far 0 99 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 11508 from cnoeabs.peaks (4.19, 3.22, 34.70 ppm; 6.63 A): 2 out of 4 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 100 100 100 100 1.8-3.8 971/3.0=95, 10486/3.3=95...(20) HA PHE 45 + HG3 MET 46 OK 71 71 100 100 4.9-7.2 3.1/8172=95, 3.6/9795=90...(17) HA PHE 38 - HG3 MET 46 far 7 73 10 - 6.9-12.2 HA GLU 120 - HG3 MET 46 far 0 57 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 11509 from cnoeabs.peaks (4.16, 2.95, 41.80 ppm; 4.86 A): 4 out of 18 assignments used, quality = 1.00: HB3 SER 44 + HE2 LYS 48 OK 79 100 95 83 3.5-8.1 9815=26, 11499/1.8=21...(12) HB2 SER 44 + HE3 LYS 48 OK 79 99 95 83 2.8-6.5 9815=26, 1.8/9815=21...(12) HB3 SER 44 + HE3 LYS 48 OK 79 99 95 83 2.5-6.7 9815=26, 11499/1.8=22...(12) HB2 SER 44 + HE2 LYS 48 OK 66 100 80 83 4.2-6.7 9815=22, 1.8/11499=22...(12) HA LYS 76 - HE2 LYS 85 far 15 98 15 - 4.5-9.2 HA LYS 76 - HE3 LYS 85 far 14 94 15 - 4.9-10.5 HA LEU 64 - HE2 LYS 93 far 5 96 5 - 6.3-13.7 HA LEU 64 - HE3 LYS 93 far 4 83 5 - 4.5-13.9 HA TRP 88 - HE3 LYS 85 far 0 93 0 - 7.3-11.4 HA TRP 88 - HE2 LYS 85 far 0 97 0 - 7.4-11.1 HA TRP 88 - HE3 LYS 93 far 0 84 0 - 7.5-12.1 HA LEU 64 - HE2 LYS 61 far 0 67 0 - 9.0-14.4 HA TRP 88 - HE2 LYS 93 far 0 97 0 - 9.1-12.9 HG1 THR 74 - HE3 LYS 93 far 0 84 0 - 9.2-18.0 HA LEU 64 - HE3 LYS 61 far 0 67 0 - 9.5-13.9 HA LYS 76 - HE3 LYS 93 far 0 86 0 - 9.5-17.4 HG1 THR 74 - HE2 LYS 85 far 0 97 0 - 9.6-14.5 HA LYS 76 - HE2 LYS 93 far 0 99 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 11510 from cnoeabs.peaks (4.27, 2.95, 41.80 ppm; 6.80 A): 4 out of 20 assignments used, quality = 0.82: HB THR 99 + HE2 LYS 93 OK 44 100 45 98 3.9-13.4 2.1/10116=52, ~10116=42...(10) HB THR 99 + HE3 LYS 93 OK 41 93 45 98 4.0-12.8 ~10116=55, 3296/10763=41...(12) HB THR 92 + HE3 LYS 93 OK 28 57 80 62 2.4-8.6 9023/5.1=34, 7085/7.3=24...(5) HA LEU 95 + HE3 LYS 93 OK 24 94 80 32 5.5-11.3 10942/8447=18, ~7116=12 HA ARG 49 - HE3 LYS 48 poor 20 100 20 - 6.8-8.8 HA ARG 89 - HE3 LYS 93 poor 20 66 30 - 3.8-11.1 HA ARG 49 - HE2 LYS 48 poor 19 100 25 77 6.1-8.7 4.8/1145=40, ~1215=32...(5) HA LEU 95 - HE2 LYS 93 poor 16 100 75 22 6.5-11.6 ~7116=12, 10942/8447=4 HB THR 92 - HE2 LYS 93 poor 16 65 40 62 3.5-9.8 9023/5.1=34, 7085/7.3=24...(5) HA THR 18 - HE3 LYS 61 poor 15 62 25 - 3.9-18.2 HA THR 18 - HE2 LYS 61 poor 12 62 20 - 2.7-17.9 HA3 GLY 78 - HE2 LYS 85 far 10 98 10 - 6.4-11.6 HA ARG 89 - HE2 LYS 93 far 8 76 10 - 4.9-11.7 HA2 GLY 50 - HE3 LYS 48 far 5 98 5 - 8.0-11.4 HA3 GLY 78 - HE3 LYS 85 lone 1 96 25 3 7.2-11.8 8709/3030=1 HA ALA 135 - HE3 LYS 85 far 0 96 0 - 8.6-13.6 HA ARG 89 - HE2 LYS 85 far 0 76 0 - 8.8-14.2 HA2 GLY 50 - HE2 LYS 48 far 0 98 0 - 9.1-10.8 HB THR 99 - HE2 LYS 61 far 0 79 0 - 9.4-16.8 HA PRO 118 - HE2 LYS 48 far 0 97 0 - 10.0-16.8 Violated in 2 structures by 0.01 A. Peak 11511 from cnoeabs.peaks (1.93, 3.08, 44.17 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.84: HB2 PRO 118 + HD3 ARG 49 OK 84 99 85 100 3.5-8.1 2.3/10983=76...(32) HB ILE 136 - HD3 ARG 49 far 0 90 0 - 6.3-16.1 HB3 GLU 122 - HD3 ARG 49 far 0 95 0 - 6.3-10.5 HB3 LEU 132 - HD3 ARG 49 far 0 100 0 - 6.3-12.4 HB2 ARG 140 - HD3 ARG 49 far 0 100 0 - 7.7-20.0 HB3 PRO 52 - HD3 ARG 49 far 0 98 0 - 9.3-11.8 HG2 PRO 52 - HD3 ARG 49 far 0 97 0 - 9.6-11.8 Violated in 13 structures by 0.72 A. Peak 11512 from cnoeabs.peaks (2.16, 3.08, 44.17 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.75: HG3 PRO 118 + HD3 ARG 49 OK 65 65 100 100 2.5-6.0 2.3/11511=100...(27) HG2 PRO 129 + HD3 ARG 49 OK 29 96 75 40 5.3-11.0 2694/10984=17, ~11687=14...(4) HB2 GLN 133 - HD3 ARG 49 lone 1 81 25 7 5.8-12.1 10985/8216=5 HB3 GLN 133 - HD3 ARG 49 lone 1 83 25 5 7.1-13.0 10985/8216=3 Violated in 0 structures by 0.00 A. Peak 11513 from cnoeabs.peaks (2.72, 0.96, 19.03 ppm; 6.50 A): 2 out of 10 assignments used, quality = 1.00: HB3 MET 46 + QG2 THR 51 OK 100 100 100 100 3.5-6.2 3.0/10501=91...(7) HB3 TYR 115 + QG2 THR 51 OK 25 60 100 42 4.4-7.6 1085/10700=28...(4) HG3 MET 113 - QG2 THR 51 poor 17 60 100 29 5.1-8.0 3.3/8228=16...(4) HB3 GLU 120 - QG2 THR 51 far 10 99 10 - 7.4-11.4 HB3 PHE 43 - QG2 THR 51 poor 9 68 35 39 7.6-9.2 1085/10700=15...(4) HB2 ASP 137 - QG2 THR 51 far 4 73 5 - 7.5-11.9 HB3 CYS 121 - QG2 THR 51 far 0 97 0 - 8.3-13.6 HB3 ASP 137 - QG2 THR 51 far 0 68 0 - 8.4-12.3 HB3 TYR 70 - QG2 THR 51 far 0 98 0 - 9.2-11.9 HB2 PHE 38 - QG2 THR 51 far 0 98 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 11514 from cnoeabs.peaks (2.11, 1.65, 31.87 ppm; 4.35 A): 1 out of 9 assignments used, quality = 0.86: HG2 GLN 111 + HB2 PRO 57 OK 86 92 100 93 1.8-5.4 11485=85, 11483/10424=33...(6) HB3 GLN 25 - HB2 PRO 57 far 4 87 5 - 4.8-17.7 HB2 GLU 75 - HB VAL 71 far 3 69 5 - 5.8-7.9 HB VAL 73 - HB VAL 71 far 0 70 0 - 6.0-7.1 HB VAL 53 - HB2 PRO 57 far 0 90 0 - 6.4-12.5 HG2 PRO 33 - HB VAL 71 far 0 62 0 - 7.0-18.5 HG3 PRO 33 - HB VAL 71 far 0 43 0 - 7.5-19.1 HB3 LYS 36 - HB VAL 71 far 0 47 0 - 8.6-18.1 HB3 GLN 25 - HB VAL 71 far 0 56 0 - 9.1-15.1 Violated in 1 structures by 0.05 A. Peak 11515 from cnoeabs.peaks (0.91, 1.92, 35.50 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: HB2 LEU 64 + HB2 MET 59 OK 99 99 100 100 3.2-5.4 10988/1.8=81, ~8374=52...(32) QG1 VAL 63 + HB2 MET 59 OK 95 100 100 95 3.9-7.8 11451/3.9=86...(11) QG2 VAL 63 + HB2 MET 59 OK 82 92 100 89 4.4-7.3 11452/3.9=74, ~1615=15...(9) QD1 ILE 101 + HB2 MET 59 OK 68 68 100 100 1.7-6.8 10177/4.8=55, ~10140=43...(45) QG2 ILE 101 + HB2 MET 59 OK 60 60 100 100 1.9-6.6 ~9181=43, ~9181=42...(42) QD2 LEU 29 - HB2 MET 59 poor 20 100 20 - 7.9-12.5 HB2 LEU 108 - HB2 MET 59 poor 20 89 30 73 5.6-11.4 ~9265=19, ~10414=19...(11) QG2 ILE 91 - HB2 MET 59 lone 3 92 25 14 7.3-10.2 8971/9025=5, 3466/3474=2...(4) Violated in 0 structures by 0.00 A. Peak 11516 from cnoeabs.peaks (6.88, 1.93, 32.69 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.90: HE21 GLN 62 + HB2 GLN 62 OK 76 76 100 100 3.3-4.8 4.6=100 HE21 GLN 25 + HB2 GLN 62 OK 49 95 70 74 3.7-10.4 9836/8342=57, 8181=18...(8) HZ PHE 23 + HB2 GLN 62 OK 22 100 30 75 4.7-22.0 ~4800=54, 11198/8342=36 HE21 GLN 22 - HB2 GLN 62 lone 1 83 40 2 2.9-21.0 HD2 HIS 14 - HB2 GLN 62 lone 1 89 25 3 6.3-15.6 Violated in 0 structures by 0.00 A. Peak 11517 from cnoeabs.peaks (1.77, 0.92, 42.22 ppm; 5.70 A): 3 out of 8 assignments used, quality = 1.00: HB3 MET 59 + HB2 LEU 64 OK 97 97 100 99 2.4-5.6 10627/3.2=38, ~8374=36...(28) HG2 PRO 57 + HB2 LEU 64 OK 90 90 100 100 1.4-5.2 8267/3.1=82, ~10628=76...(41) HG LEU 95 + HB2 LEU 64 OK 62 98 65 97 4.8-9.6 ~9838=48, ~9878=34...(20) HB2 PRO 12 - HB2 LEU 64 far 5 99 5 - 6.8-16.2 HB3 ARG 55 - HB2 LEU 64 far 0 99 0 - 8.2-11.5 HG LEU 72 - HB2 LEU 64 far 0 89 0 - 8.6-14.4 HB3 ARG 35 - HB2 LEU 64 far 0 100 0 - 9.3-15.2 HB3 ARG 145 - HB2 LEU 64 far 0 73 0 - 9.4-26.1 Violated in 0 structures by 0.00 A. Peak 11518 from cnoeabs.peaks (2.19, 3.85, 57.42 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 75 + HA LEU 72 OK 100 100 100 100 1.2-2.8 8645=100, 2227/2216=93...(19) Violated in 0 structures by 0.00 A. Peak 11519 from cnoeabs.peaks (2.30, 3.85, 57.42 ppm; 6.46 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 75 + HA LEU 72 OK 99 99 100 100 1.5-2.6 1.8/8645=100...(20) HG2 GLU 90 - HA LEU 72 poor 15 76 20 - 5.1-9.8 HG3 GLU 120 - HA LEU 72 far 8 85 10 - 7.9-12.9 HG2 GLU 120 - HA LEU 72 far 0 100 0 - 8.3-14.1 HG3 GLU 81 - HA LEU 72 far 0 98 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 11520 from cnoeabs.peaks (7.64, 1.57, 43.18 ppm; 6.73 A): 1 out of 2 assignments used, quality = 1.00: H LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.3-3.6 3.9=100 H LEU 97 - HB2 LEU 66 far 0 93 0 - 8.6-15.3 Violated in 0 structures by 0.00 A. Peak 11521 from cnoeabs.peaks (7.64, 1.45, 43.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.1-3.6 3.9=100 H LEU 97 - HB3 LEU 66 far 0 93 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 11522 from cnoeabs.peaks (7.14, 0.67, 24.82 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.92: QE TYR 115 + QD2 LEU 66 OK 92 92 100 100 3.6-5.4 9903/2.1=82, 2.2/1921=40...(22) QE PHE 45 - QD2 LEU 66 far 4 78 5 - 6.2-11.9 QD TYR 117 - QD2 LEU 66 far 0 100 0 - 6.4-10.6 Violated in 7 structures by 0.09 A. Peak 11523 from cnoeabs.peaks (7.33, 0.67, 24.82 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.92: QD PHE 43 + QD2 LEU 66 OK 77 90 90 95 2.9-7.1 3.8/8395=53...(19) QD TYR 115 + QD2 LEU 66 OK 63 63 100 100 1.6-4.9 2.2/11522=71, ~9903=54...(36) H ARG 35 - QD2 LEU 66 far 4 76 5 - 4.5-10.8 H ASP 30 - QD2 LEU 66 far 0 68 0 - 7.4-12.1 H ARG 109 - QD2 LEU 66 far 0 97 0 - 8.5-10.3 Violated in 1 structures by 0.00 A. Peak 11524 from cnoeabs.peaks (6.66, 0.67, 24.82 ppm; 5.48 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 111 - QD2 LEU 66 far 15 100 15 - 3.7-10.1 Violated in 19 structures by 2.93 A. Peak 11525 from cnoeabs.peaks (0.98, 3.04, 38.31 ppm; 6.80 A): 8 out of 10 assignments used, quality = 1.00: QD1 LEU 116 + HB2 PHE 67 OK 98 98 100 100 5.1-7.2 ~10222=84, 8407/3.7=38...(17) QD1 LEU 29 + HB2 PHE 67 OK 84 85 100 99 1.8-6.3 8442/4.4=60, 8407/3.7=36...(27) HB2 LEU 39 + HB2 PHE 67 OK 80 100 80 100 4.6-9.6 ~8413=65, ~10941=43...(22) HG3 ARG 35 + HB2 PHE 67 OK 66 83 100 80 1.9-7.4 4.5/1933=31, ~10802=20...(17) QD2 LEU 116 + HB2 PHE 67 OK 59 63 100 94 3.8-8.1 10222/2.6=49...(14) QD2 LEU 69 + HB2 PHE 67 OK 36 60 75 79 6.4-8.7 ~9869=38, 5.0/8448=38...(7) HB2 LEU 39 + HB2 TYR 27 OK 20 31 65 100 4.4-10.9 ~8046=78, ~8046=76...(16) HG3 ARG 35 + HB2 TYR 27 OK 20 21 95 99 4.5-12.1 ~8044=67, ~8044=42...(19) QD1 LEU 29 - HB2 TYR 27 poor 18 22 100 83 4.9-7.7 10835/3.9=31, ~10536=24...(16) QD1 LEU 116 - HB2 TYR 27 far 4 29 15 - 7.0-13.3 Violated in 0 structures by 0.00 A. Peak 11526 from cnoeabs.peaks (0.66, 3.04, 38.31 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 39 + HB2 PHE 67 OK 99 99 100 100 1.4-6.5 10941/2.6=63...(29) QD2 LEU 66 + HB2 PHE 67 OK 91 99 100 92 5.5-6.7 1921/3.7=49...(14) QD2 LEU 39 + HB2 TYR 27 OK 24 30 80 100 4.6-8.9 ~8046=91, ~8046=88...(21) QD2 LEU 66 - HB2 TYR 27 poor 16 30 55 - 5.6-12.3 HB3 LEU 116 - HB2 PHE 67 far 13 89 15 - 7.5-11.4 QD1 LEU 126 - HB2 PHE 67 far 7 73 10 - 7.7-11.4 Violated in 0 structures by 0.00 A. Peak 11527 from cnoeabs.peaks (0.95, 2.95, 38.31 ppm; 6.57 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 29 + HB3 PHE 67 OK 95 97 100 99 1.7-5.6 8442/6667=44...(24) HG3 ARG 35 + HB3 PHE 67 OK 62 97 100 64 1.5-7.6 ~10802=18, 4.5/1941=18...(16) HG3 ARG 35 + HB3 TYR 27 OK 28 30 95 99 2.9-11.4 ~8044=63, 8045/3.0=45...(20) QD1 LEU 29 + HB3 TYR 27 OK 27 30 100 92 4.9-7.9 10835/3.9=36...(16) QG2 VAL 63 - HB3 PHE 67 lone 9 73 70 18 6.7-10.7 8383/1943=6, 855/10511=4...(6) QG2 ILE 91 - HB3 PHE 67 poor 8 73 40 28 6.9-8.8 9915/8447=14...(3) HB2 LEU 108 - HB2 PHE 106 far 0 53 0 - 8.4-8.9 QG2 ILE 91 - HB2 PHE 106 far 0 49 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 11528 from cnoeabs.peaks (6.96, 3.04, 38.31 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 38 + HB2 PHE 67 OK 100 100 100 100 2.3-7.0 9911/3.0=99, 9867/3.7=95...(28) QD PHE 23 - HB2 PHE 67 far 3 65 5 - 6.8-13.5 QD PHE 38 - HB2 TYR 27 far 3 31 10 - 7.8-12.0 Violated in 2 structures by 0.02 A. Peak 11529 from cnoeabs.peaks (2.48, 1.66, 30.27 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB2 MET 68 OK 99 100 100 99 2.2-5.2 11481/1.8=51, ~11480=50...(18) HG3 GLU 28 - HB2 MET 68 far 0 78 0 - 6.8-13.2 Violated in 2 structures by 0.01 A. Peak 11530 from cnoeabs.peaks (3.05, 1.66, 30.27 ppm; 6.47 A): 2 out of 7 assignments used, quality = 1.00: HB3 ASP 65 + HB2 MET 68 OK 100 100 100 100 1.9-5.5 1.8/11529=100...(21) HB2 PHE 67 + HB2 MET 68 OK 100 100 100 100 4.2-7.0 ~8417=76, ~8415=69...(19) HB3 ASP 30 - HB2 MET 68 poor 19 81 50 48 4.9-13.6 8450/4.2=28, 8446/2.9=13...(5) HE2 LYS 34 - HB2 MET 68 poor 17 99 45 39 4.1-17.3 8450/4.2=16, 8445/2.9=6...(9) HE3 LYS 34 - HB2 MET 68 poor 15 96 40 40 3.6-16.8 8450/4.2=16, ~8446=5...(10) HB2 TYR 27 - HB2 MET 68 far 14 95 15 - 6.9-13.4 HB3 TRP 88 - HB2 MET 68 far 0 81 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 11531 from cnoeabs.peaks (0.96, 2.54, 31.81 ppm; 5.34 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + HG3 MET 68 OK 99 100 100 100 1.8-5.5 8061/3.7=47, 9915/1.8=47...(22) QG2 ILE 91 + HG3 MET 68 OK 38 57 90 73 4.0-7.0 9915/1.8=27, ~8451=19...(11) HG3 ARG 35 - HG3 MET 68 far 10 100 10 - 5.7-12.3 QG2 VAL 63 - HG3 MET 68 far 0 57 0 - 6.9-12.4 HB2 LEU 108 - HG3 MET 68 far 0 63 0 - 8.3-11.9 HB2 LEU 39 - HG3 MET 68 far 0 73 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 11533 from cnoeabs.peaks (0.92, 4.00, 58.18 ppm; 3.33 A): 3 out of 11 assignments used, quality = 0.98: QG2 ILE 91 + HA LEU 69 OK 95 100 100 96 1.4-3.1 8975=53, 2963/8964=39...(21) HB2 LEU 108 + HA LEU 69 OK 34 99 50 68 3.4-6.9 9894/2037=23...(16) QG1 VAL 53 + HA LYS 114 OK 24 62 50 76 3.4-7.7 9870/3.0=34, 9833/3.0=16...(15) QD2 LEU 29 - HA LEU 69 far 0 99 0 - 4.9-11.0 HB2 LEU 64 - HA LEU 69 far 0 100 0 - 5.8-8.8 QG2 VAL 63 - HA LEU 69 far 0 100 0 - 7.6-11.1 QG2 VAL 80 - HA GLU 122 far 0 61 0 - 7.7-13.1 QG1 VAL 63 - HA LEU 69 far 0 92 0 - 8.6-10.9 QG2 VAL 80 - HA LYS 114 far 0 40 0 - 8.9-11.2 QG2 VAL 80 - HA LEU 69 far 0 63 0 - 9.8-12.1 QG1 VAL 53 - HA LEU 69 far 0 90 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 11534 from cnoeabs.peaks (6.47, 1.86, 26.80 ppm; 5.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 11536 from cnoeabs.peaks (3.91, 1.17, 23.77 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: HA TYR 112 + QD1 LEU 69 OK 100 100 100 100 2.7-5.8 3.7/8457=72...(23) HD3 PRO 98 - QD1 LEU 69 far 0 92 0 - 6.2-10.8 HA LEU 29 - QD1 LEU 69 far 0 60 0 - 7.3-12.4 HA LYS 86 - QD1 LEU 69 far 0 83 0 - 7.5-10.9 HA MET 46 - QD1 LEU 69 far 0 96 0 - 9.6-13.4 Violated in 6 structures by 0.22 A. Peak 11537 from cnoeabs.peaks (6.86, 4.33, 62.26 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 111 - HA TYR 70 far 0 63 0 - 6.5-15.2 Violated in 20 structures by 7.94 A. Peak 11538 from cnoeabs.peaks (8.24, 4.33, 62.26 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.87: H THR 74 + HA TYR 70 OK 87 87 100 100 3.3-5.0 3.2/6754=82, 6771=80...(10) H GLY 125 - HA TYR 70 far 10 97 10 - 6.4-9.9 H ARG 124 - HA TYR 70 far 3 65 5 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 11539 from cnoeabs.peaks (6.78, 3.15, 38.83 ppm; 5.57 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 112 + HB2 TYR 70 OK 100 100 100 100 1.7-6.8 8492/3.0=78...(12) HD21 ASN 96 - HB2 TYR 70 far 0 73 0 - 7.5-21.4 H LYS 76 - HB2 TYR 70 far 0 97 0 - 8.9-11.0 Violated in 2 structures by 0.08 A. Peak 11540 from cnoeabs.peaks (6.25, 3.15, 38.83 ppm; 5.84 A): 3 out of 3 assignments used, quality = 0.86: QE PHE 38 + HB2 TYR 70 OK 60 68 90 98 2.7-8.6 8396/1931=47...(12) HZ PHE 38 + HB2 TYR 70 OK 48 83 70 82 2.2-10.2 4740/9373=41...(6) QE TYR 119 + HB2 TYR 70 OK 35 100 45 78 2.6-9.6 9400/9376=46...(5) Violated in 3 structures by 0.14 A. Peak 11541 from cnoeabs.peaks (6.22, 2.73, 38.83 ppm; 6.03 A): 3 out of 4 assignments used, quality = 0.92: HZ PHE 38 + HB2 PHE 38 OK 73 73 100 100 5.8-5.8 5.8=100 HZ PHE 38 + HB3 TYR 70 OK 63 100 75 85 2.3-9.5 4740/9374=39, ~11540=28...(9) QE TYR 119 + HB2 PHE 38 OK 22 52 75 57 1.9-10.7 5561/2.6=31, 5564/4.5=27...(7) QE TYR 119 - HB3 TYR 70 poor 15 81 45 41 3.7-9.4 11540/1.8=13...(7) Violated in 0 structures by 0.00 A. Peak 11542 from cnoeabs.peaks (6.82, 2.73, 38.83 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: QD PHE 67 + HB3 TYR 70 OK 99 100 100 99 4.2-7.3 8524/8504=77...(13) QD PHE 67 + HB2 PHE 38 OK 65 73 90 100 2.0-8.5 8107/3.2=98, ~11528=58...(14) HZ2 TRP 88 + HB3 TYR 70 OK 23 99 25 93 7.1-10.5 8492/3.0=89...(8) HD21 ASN 96 - HB3 TYR 70 far 9 95 10 - 5.9-20.4 HD21 ASN 96 - HB2 PHE 38 far 0 65 0 - 9.3-25.1 H LYS 76 - HB3 TYR 70 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 11543 from cnoeabs.peaks (6.96, 2.73, 38.83 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 38 + HB3 TYR 70 OK 100 100 100 100 4.4-8.1 8525/8504=78...(20) QD PHE 38 + HB2 PHE 38 OK 73 73 100 100 2.3-2.8 2.6=100 QD TYR 112 + HB3 TYR 70 OK 57 57 100 100 3.0-5.7 ~11539=83, ~8492=78...(13) QD TYR 112 - HB2 PHE 38 poor 7 35 20 - 6.6-13.5 QD PHE 23 - HB2 PHE 38 far 5 52 10 - 8.0-16.8 Violated in 0 structures by 0.00 A. Peak 11544 from cnoeabs.peaks (3.70, 1.17, 42.88 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 91 + HB2 LEU 72 OK 100 100 100 100 1.7-4.4 3.2/8536=98...(40) HB THR 74 + HB2 LEU 72 OK 31 85 40 91 7.0-8.8 4.7/8625=41, ~6275=27...(12) HA LEU 108 - HB2 LEU 72 far 11 71 15 - 7.9-12.6 HA ILE 83 - HB2 LEU 72 far 0 60 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 11545 from cnoeabs.peaks (3.69, 3.85, 57.42 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.99: HA ILE 91 + HA LEU 72 OK 98 98 100 100 3.8-5.8 2987/8990=81...(23) HB THR 74 + HA LEU 72 OK 29 76 40 95 5.0-7.4 4.7/6787=68, 4.0/6774=43...(12) Violated in 2 structures by 0.02 A. Peak 11546 from cnoeabs.peaks (3.98, 1.81, 42.88 ppm; 6.17 A): 3 out of 3 assignments used, quality = 0.99: HA LEU 69 + HB3 LEU 72 OK 81 81 100 100 3.2-6.1 6753/4.4=64...(35) HA3 GLY 94 + HB3 LEU 72 OK 79 83 95 100 4.9-7.8 9258/3.1=67...(16) HA GLU 75 + HB3 LEU 72 OK 65 100 65 100 6.9-8.2 ~2216=69, ~6787=69...(33) Violated in 0 structures by 0.00 A. Peak 11547 from cnoeabs.peaks (3.68, 1.81, 42.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.86: HA ILE 91 + HB3 LEU 72 OK 71 71 100 100 1.4-4.1 4.2/8534=93, ~8536=83...(40) HA THR 92 + HB3 LEU 72 OK 52 76 100 68 5.8-7.7 ~9012=23, 4.9/8963=17...(9) Violated in 0 structures by 0.00 A. Peak 11548 from cnoeabs.peaks (0.23, 0.76, 22.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 71 + QD2 LEU 72 OK 99 99 100 100 3.7-6.4 4.3/2141=99...(33) QG2 VAL 71 + QD2 LEU 95 OK 38 42 100 91 4.9-7.6 9904/11231=39...(14) Violated in 0 structures by 0.00 A. Peak 11549 from cnoeabs.peaks (0.23, 0.76, 26.47 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 71 + QD1 LEU 72 OK 96 96 100 100 3.4-6.6 2.1/10171=98...(33) QG2 VAL 71 - QD1 LEU 108 far 0 81 0 - 8.7-10.5 Violated in 6 structures by 0.21 A. Peak 11550 from cnoeabs.peaks (7.11, 2.14, 28.90 ppm; 5.95 A): 1 out of 3 assignments used, quality = 0.88: QE PHE 45 + HG3 PRO 118 OK 88 97 90 100 1.7-8.5 10301/2.3=86...(15) QD TYR 70 - HG3 PRO 118 far 6 57 10 - 6.9-12.3 QD TYR 70 - HB2 GLU 75 far 2 34 5 - 7.4-11.2 Violated in 3 structures by 0.23 A. Peak 11551 from cnoeabs.peaks (7.86, 2.14, 28.90 ppm; 6.18 A): 1 out of 2 assignments used, quality = 1.00: H TYR 119 + HG3 PRO 118 OK 100 100 100 100 1.7-5.6 7466=100, 7467/2.3=97...(14) H ALA 135 - HG3 PRO 118 far 15 99 15 - 7.0-13.9 Violated in 0 structures by 0.00 A. Peak 11552 from cnoeabs.peaks (3.08, 2.09, 28.90 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HD3 ARG 49 + HG2 PRO 118 OK 100 100 100 100 2.6-5.9 10983/1.8=100...(34) HA TYR 119 + HG2 PRO 118 OK 100 100 100 100 4.1-6.2 ~7466=85, ~7467=79...(13) HB2 TYR 27 + HB3 GLN 25 OK 44 47 100 93 4.5-8.2 ~11462=75, ~11368=27...(11) HB3 ASP 30 - HB3 GLN 25 far 9 59 15 - 3.2-13.3 HE3 LYS 34 - HB3 GLN 25 far 7 45 15 - 7.6-18.6 HE2 LYS 34 - HB3 GLN 25 far 6 38 15 - 6.9-18.3 Violated in 0 structures by 0.00 A. Peak 11553 from cnoeabs.peaks (2.29, 1.16, 24.82 ppm; 5.67 A): 3 out of 10 assignments used, quality = 1.00: HG3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 2.1-5.8 6810/6814=83...(21) HG3 GLU 81 + HG2 LYS 76 OK 84 100 85 98 4.1-7.6 8790/11055=70...(24) HG2 GLU 90 + HG2 LYS 76 OK 48 92 60 87 5.6-8.2 1.8/10972=43...(10) HG3 GLN 62 - QD1 LEU 26 far 3 57 5 - 6.8-14.5 HG3 GLU 120 - QD1 LEU 26 far 2 31 5 - 7.0-13.9 HG2 GLU 120 - QD1 LEU 26 far 0 52 0 - 7.4-13.2 HG2 GLU 120 - HG2 LYS 76 far 0 97 0 - 8.0-14.1 HG2 GLN 62 - QD1 LEU 26 far 0 57 0 - 8.0-14.5 HG3 GLU 120 - HG2 LYS 76 far 0 65 0 - 8.3-12.6 HG3 GLU 75 - QD1 LEU 26 far 0 57 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 11554 from cnoeabs.peaks (2.14, 1.16, 24.82 ppm; 5.30 A): 5 out of 7 assignments used, quality = 1.00: HG2 GLU 81 + HG2 LYS 76 OK 97 100 100 97 4.1-6.1 8782/11055=54...(22) HB2 GLU 75 + HG2 LYS 76 OK 78 78 100 100 4.8-6.3 4.4/6814=77, 1.8/8636=72...(18) HB VAL 73 + HG2 LYS 76 OK 73 73 100 100 4.6-6.3 ~2164=48, 8802/11055=47...(29) HG LEU 29 + QD1 LEU 26 OK 42 49 85 100 4.1-7.2 2.1/8075=99, 2.1/8074=96...(20) HB2 GLN 25 + QD1 LEU 26 OK 23 37 65 98 3.0-7.5 4.6/6084=35...(28) HG2 GLN 111 - QD1 LEU 26 far 2 49 5 - 6.3-11.8 HB VAL 73 - QD1 LEU 26 far 2 35 5 - 6.5-11.5 Violated in 0 structures by 0.00 A. Peak 11555 from cnoeabs.peaks (1.98, 1.16, 24.82 ppm; 4.42 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 3.4-5.4 8636=75, 6808/6814=71...(17) HB2 LYS 34 + QD1 LEU 26 OK 28 50 60 92 1.7-11.1 10919/2.1=26, 10584=20...(38) HB3 GLU 90 - HG2 LYS 76 poor 12 60 35 58 3.9-8.7 3.0/10972=24...(6) HB ILE 56 - QD1 LEU 26 poor 12 40 30 - 3.7-9.9 HB VAL 63 - QD1 LEU 26 far 7 49 15 - 4.7-10.4 QE MET 59 - QD1 LEU 26 far 0 50 0 - 6.4-11.1 HB2 GLN 111 - QD1 LEU 26 far 0 40 0 - 6.8-11.0 HB3 ARG 124 - QD1 LEU 26 far 0 57 0 - 7.2-13.2 QE MET 113 - QD1 LEU 26 far 0 46 0 - 7.5-12.3 HG3 GLU 122 - QD1 LEU 26 far 0 29 0 - 8.1-15.9 HB3 PRO 98 - QD1 LEU 26 far 0 34 0 - 8.3-16.2 QE MET 113 - HG2 LYS 76 far 0 90 0 - 8.7-13.6 HB3 GLU 75 - QD1 LEU 26 far 0 57 0 - 9.4-15.1 HB3 ARG 124 - HG2 LYS 76 far 0 100 0 - 9.8-12.9 Violated in 3 structures by 0.10 A. Peak 11556 from cnoeabs.peaks (2.21, 1.53, 24.82 ppm; 6.19 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 75 + HG3 LYS 76 OK 92 92 100 100 3.7-5.6 2230/2284=79...(22) HG2 GLU 75 - HG2 LYS 93 far 8 84 10 - 6.0-14.8 HB2 GLU 28 - HG2 LYS 93 far 5 94 5 - 7.4-20.0 HG2 GLU 28 - HG2 LYS 93 far 5 92 5 - 5.6-20.0 HB3 PRO 12 - HG2 LYS 93 far 0 95 0 - 8.2-25.2 Violated in 0 structures by 0.00 A. Peak 11557 from cnoeabs.peaks (1.38, 0.62, 26.93 ppm; 4.39 A): 3 out of 8 assignments used, quality = 1.00: HG LEU 132 + QD2 LEU 79 OK 100 100 100 100 2.8-4.9 2.1/8738=93, ~10979=31...(27) HB VAL 82 + QD2 LEU 79 OK 58 98 60 99 4.4-6.3 2364/3.8=56, ~9941=55...(20) HG LEU 116 + QD2 LEU 79 OK 24 78 55 56 4.3-6.7 ~10227=17, 2.1/9393=14...(8) HB2 ARG 109 - QD2 LEU 79 far 10 100 10 - 5.6-8.4 HB2 LEU 69 - QD2 LEU 79 far 5 100 5 - 5.6-9.0 HD2 LYS 114 - QD2 LEU 79 far 3 65 5 - 5.3-10.0 HG2 ARG 49 - QD2 LEU 79 far 0 99 0 - 8.3-11.8 HB3 LEU 39 - QD2 LEU 79 far 0 100 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 11558 from cnoeabs.peaks (1.39, 0.78, 22.56 ppm; 3.24 A): 3 out of 31 assignments used, quality = 0.95: HB2 LEU 69 + QD2 LEU 95 OK 73 90 85 96 1.7-5.8 4.0/9930=33, ~9072=25...(27) HB VAL 82 + QD1 LEU 79 OK 67 73 100 91 2.7-4.7 2.1/9941=49, 2.1/8616=26...(23) HG LEU 132 + QD1 LEU 79 OK 49 87 60 95 3.4-5.8 ~8738=33, ~8738=32...(22) HB2 ARG 109 - QD1 LEU 79 poor 17 92 25 74 4.0-6.7 3.0/9271=21, ~8728=16...(15) HG2 LYS 24 - QD2 LEU 95 poor 17 84 20 - 3.8-12.7 HG3 LYS 93 - QD2 LEU 95 far 8 78 10 - 4.6-8.0 HG LEU 116 - QD1 LEU 79 far 0 99 0 - 5.5-8.3 HB2 LEU 69 - QD1 LEU 79 far 0 96 0 - 5.6-9.7 HD2 LYS 114 - QD1 LEU 79 far 0 96 0 - 5.7-10.8 HB VAL 82 - QG2 THR 74 far 0 58 0 - 6.0-8.3 HB VAL 82 - QD2 LEU 95 far 0 67 0 - 6.2-11.6 HG LEU 132 - QD2 LEU 126 far 0 42 0 - 6.7-12.1 HG LEU 116 - QD2 LEU 95 far 0 94 0 - 6.9-10.4 HB2 LEU 69 - QG2 THR 74 far 0 80 0 - 6.9-10.9 HB2 ARG 35 - QD2 LEU 95 far 0 93 0 - 7.0-12.0 HB VAL 82 - QD2 LEU 126 far 0 34 0 - 7.2-10.7 HB2 LEU 69 - QD2 LEU 126 far 0 49 0 - 7.6-12.2 HG LEU 116 - QG2 THR 74 far 0 85 0 - 7.6-12.7 HG2 LYS 24 - QG2 THR 74 far 0 74 0 - 7.7-19.2 HG LEU 132 - QG2 THR 74 far 0 71 0 - 7.7-11.4 HB3 LEU 39 - QD2 LEU 95 far 0 78 0 - 7.7-12.4 HB2 ARG 109 - QD2 LEU 95 far 0 86 0 - 7.9-13.2 HG LEU 116 - QD2 LEU 126 far 0 53 0 - 8.1-12.6 HB2 ARG 35 - QG2 THR 74 far 0 84 0 - 8.4-16.5 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 8.5-10.6 HB2 ARG 35 - QD2 LEU 126 far 0 52 0 - 8.9-17.2 HD2 LYS 114 - QD2 LEU 95 far 0 90 0 - 9.1-14.7 HG2 LYS 24 - QD2 LEU 126 far 0 45 0 - 9.3-21.0 HB2 ARG 109 - QG2 THR 74 far 0 76 0 - 9.4-13.7 HG2 LYS 24 - QD1 LEU 79 far 0 90 0 - 9.4-18.1 HB3 LEU 39 - QG2 THR 74 far 0 69 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 11559 from cnoeabs.peaks (6.77, 0.62, 26.93 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 112 + QD2 LEU 79 OK 98 98 100 100 1.5-5.2 2.2/8717=100, ~8719=98...(20) H LYS 76 - QD2 LEU 79 far 13 89 15 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 11560 from cnoeabs.peaks (6.75, 0.78, 22.56 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: HZ3 TRP 17 - QD2 LEU 95 far 7 67 10 - 5.7-21.3 Violated in 20 structures by 8.55 A. Peak 11561 from cnoeabs.peaks (7.90, 1.80, 29.40 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HD22 ASN 139 + HD3 LYS 86 OK 88 100 90 97 5.2-11.0 ~11565=71, 11562/1.8=44...(7) H ILE 83 + HD3 LYS 86 OK 88 100 100 88 5.0-7.4 11562/1.8=52, ~2531=21...(10) Violated in 2 structures by 0.03 A. Peak 11562 from cnoeabs.peaks (7.89, 1.70, 29.40 ppm; 5.74 A): 2 out of 2 assignments used, quality = 0.97: H ILE 83 + HD2 LYS 86 OK 89 97 100 91 5.1-6.0 8838/8853=41...(13) HD22 ASN 139 + HD2 LYS 86 OK 75 99 80 94 5.0-11.0 1.7/11565=59...(8) Violated in 0 structures by 0.00 A. Peak 11563 from cnoeabs.peaks (8.13, 1.70, 29.40 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.99: H LEU 87 + HD2 LYS 86 OK 99 99 100 100 4.3-4.9 6992/2727=86...(17) H THR 107 - HD2 LYS 86 far 0 68 0 - 7.6-10.1 H SER 138 - HD2 LYS 86 far 0 85 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 11564 from cnoeabs.peaks (8.12, 1.80, 29.40 ppm; 5.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HD3 LYS 86 OK 100 100 100 100 4.4-6.0 6991/2737=96...(13) H THR 107 - HD3 LYS 86 far 3 60 5 - 6.4-11.7 H SER 138 - HD3 LYS 86 far 0 78 0 - 8.6-12.7 Violated in 7 structures by 0.03 A. Peak 11565 from cnoeabs.peaks (6.96, 1.70, 29.40 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.86: HD21 ASN 139 + HD2 LYS 86 OK 86 97 90 98 3.9-9.4 9746/8853=69...(8) QD TYR 112 - HD2 LYS 86 far 0 60 0 - 8.8-10.8 Violated in 2 structures by 0.22 A. Peak 11566 from cnoeabs.peaks (1.29, 0.42, 24.59 ppm; 3.69 A): 1 out of 7 assignments used, quality = 0.89: HG LEU 87 + QG2 VAL 82 OK 89 93 95 100 1.8-5.3 2.1/8882=78, 3.0/8880=46...(40) HG LEU 79 - QG2 VAL 82 far 12 81 15 - 4.6-7.4 HG12 ILE 83 - QG2 VAL 82 far 0 87 0 - 5.3-6.9 HB2 LEU 132 - QG2 VAL 82 far 0 68 0 - 6.9-10.1 QB ALA 104 - QG2 VAL 82 far 0 99 0 - 7.6-8.7 QG2 THR 99 - QG2 VAL 82 far 0 63 0 - 8.5-12.6 HG3 LYS 24 - QG2 VAL 82 far 0 89 0 - 9.4-19.3 Violated in 3 structures by 0.16 A. Peak 11567 from cnoeabs.peaks (1.75, 0.42, 24.59 ppm; 3.82 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLU 81 + QG2 VAL 82 OK 99 99 100 100 3.2-4.8 4.6/6896=45, 4.0/8776=41...(31) HB3 GLU 81 + QG2 VAL 82 OK 85 85 100 100 2.9-5.3 4.6/6896=45, 4.0/8776=41...(30) HG LEU 95 - QG2 VAL 82 far 5 95 5 - 5.1-9.7 HB ILE 83 - QG2 VAL 82 far 0 99 0 - 5.4-6.1 HB3 ARG 109 - QG2 VAL 82 far 0 73 0 - 6.3-9.8 HG3 ARG 89 - QG2 VAL 82 far 0 81 0 - 7.5-9.5 HG LEU 66 - QG2 VAL 82 far 0 78 0 - 9.2-13.2 Violated in 4 structures by 0.04 A. Peak 11568 from cnoeabs.peaks (1.53, 0.42, 24.59 ppm; 3.35 A): 3 out of 6 assignments used, quality = 1.00: HG3 LYS 76 + QG2 VAL 82 OK 100 100 100 100 1.5-3.1 1.8/11055=47...(37) HD2 LYS 76 + QG2 VAL 82 OK 100 100 100 100 1.4-4.1 1.8/11718=48, 8664=42...(32) HG3 LYS 85 + QG2 VAL 82 OK 64 98 70 93 3.5-5.3 ~8807=24, 3.0/8801=23...(28) HB3 LEU 79 - QG2 VAL 82 far 8 81 10 - 4.7-6.6 QB ALA 135 - QG2 VAL 82 far 0 99 0 - 5.9-7.6 HG2 LYS 93 - QG2 VAL 82 far 0 100 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 11569 from cnoeabs.peaks (2.27, 1.57, 28.74 ppm; 4.79 A): 2 out of 13 assignments used, quality = 0.99: HG3 GLU 81 + HD3 LYS 85 OK 93 93 100 100 2.0-5.6 ~10042=48, ~10043=45...(42) HG3 GLU 81 + HD2 LYS 85 OK 86 86 100 100 1.8-4.4 ~10042=48, ~10043=45...(42) HG2 GLU 90 - HD3 LYS 85 far 10 100 10 - 4.9-11.0 HG2 GLN 62 - HD2 LYS 61 poor 9 48 75 26 3.6-8.4 8329/6.2=12, 4444/3.6=7...(5) HG3 GLU 90 - HD3 LYS 85 far 9 90 10 - 5.4-11.2 HG2 GLN 62 - HD3 LYS 61 poor 7 48 55 25 2.0-10.0 8329/6.2=12, 4444/3.6=7...(5) HG3 GLN 62 - HD3 LYS 61 poor 5 45 50 22 3.4-10.2 8329/6.2=12, 9852/8325=3...(5) HG3 GLN 62 - HD2 LYS 61 poor 4 45 45 22 3.2-8.7 8329/6.2=12, 9852/8325=3...(5) HG2 GLU 90 - HD2 LYS 85 far 0 96 0 - 6.5-11.4 HG3 GLU 90 - HD2 LYS 85 far 0 83 0 - 7.2-10.8 HG3 GLU 75 - HD3 LYS 85 far 0 90 0 - 8.4-13.0 HG3 GLU 75 - HD2 LYS 85 far 0 83 0 - 8.7-12.2 HG2 GLU 131 - HD2 LYS 85 far 0 96 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 11570 from cnoeabs.peaks (2.14, 1.57, 28.74 ppm; 4.40 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 81 + HD2 LYS 85 OK 100 100 100 100 1.7-4.6 10043/3.0=50...(38) HG2 GLU 81 + HD3 LYS 85 OK 95 96 100 100 2.4-5.6 10043/3.0=50...(39) HB VAL 73 - HD3 LYS 85 far 0 75 0 - 7.6-11.6 HB VAL 73 - HD2 LYS 85 far 0 83 0 - 7.7-10.6 HB2 GLU 75 - HD3 LYS 85 far 0 79 0 - 8.9-13.7 HB2 GLU 75 - HD2 LYS 85 far 0 87 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 11571 from cnoeabs.peaks (0.77, 3.30, 29.09 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: QG2 VAL 73 + HB2 TRP 88 OK 96 97 100 100 4.0-6.6 8555/6.4=70, 8556/7.3=58...(17) QD1 LEU 108 + HB2 TRP 88 OK 83 83 100 100 1.5-4.5 9959/4.2=83, ~9266=64...(24) QD1 LEU 79 + HB2 TRP 88 OK 82 92 90 99 6.5-9.7 9977/6.5=67, 9932/5.3=60...(12) QD2 LEU 72 + HB2 TRP 88 OK 37 100 65 58 6.7-10.4 11031/10637=26...(6) QD2 LEU 95 + HB2 TRP 88 OK 31 97 65 49 4.9-9.6 9028/9032=13, ~10975=13...(8) QD1 LEU 72 - HB2 TRP 88 poor 9 98 25 35 6.9-10.2 10168/3.0=13...(5) QD1 ILE 136 - HB2 TRP 88 far 5 97 5 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 11572 from cnoeabs.peaks (0.70, 3.07, 29.09 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HB3 TRP 88 OK 99 100 100 100 3.9-7.2 10771/10641=87...(14) QD1 LEU 87 + HB3 TRP 88 OK 98 100 100 98 5.1-7.8 8903/3.0=41, ~8904=39...(13) QD2 LEU 108 + HB3 TRP 88 OK 68 68 100 100 1.7-5.2 ~10168=53, 10226/4.2=52...(20) Violated in 0 structures by 0.00 A. Peak 11573 from cnoeabs.peaks (7.14, 7.49, 128.32 ppm; 6.75 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 106 + HD1 TRP 88 OK 92 100 100 92 3.8-7.6 10209/9210=87...(4) Violated in 4 structures by 0.11 A. Peak 11574 from cnoeabs.peaks (0.89, 1.65, 27.04 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.96: QG2 ILE 136 + HG2 ARG 140 OK 96 96 100 100 1.8-2.6 11575/1.8=80...(46) QD1 LEU 97 - HG2 ARG 89 far 7 70 10 - 5.3-9.4 QD1 ILE 101 - HG2 ARG 89 far 4 76 5 - 5.4-11.8 QG1 VAL 53 - HG2 ARG 140 far 0 97 0 - 6.7-15.4 QG2 ILE 101 - HG2 ARG 89 far 0 73 0 - 7.1-12.1 QG2 VAL 80 - HG2 ARG 140 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 11575 from cnoeabs.peaks (0.89, 1.74, 27.04 ppm; 3.80 A): 1 out of 9 assignments used, quality = 0.99: QG2 ILE 136 + HG3 ARG 140 OK 99 99 100 100 1.6-2.0 11574/1.8=67...(48) QD1 ILE 101 - HG3 ARG 89 poor 14 68 20 - 4.0-10.9 QD1 LEU 97 - HG3 ARG 89 far 10 65 15 - 4.0-8.7 QG2 ILE 101 - HG3 ARG 89 far 0 66 0 - 5.9-10.6 QD1 LEU 64 - HG3 ARG 89 far 0 34 0 - 7.4-12.3 QG1 VAL 53 - HG3 ARG 140 far 0 89 0 - 8.1-15.2 QG2 VAL 80 - HG3 ARG 140 far 0 100 0 - 8.8-10.5 QG2 ILE 101 - HG3 ARG 140 far 0 99 0 - 9.6-18.1 QD2 LEU 29 - HG3 ARG 89 far 0 39 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 11576 from cnoeabs.peaks (8.01, 3.19, 43.40 ppm; 5.06 A): 5 out of 16 assignments used, quality = 1.00: H ARG 145 + HD3 ARG 144 OK 99 99 100 100 2.2-5.9 7888/4.0=86, 7889/4.0=73...(8) H ARG 145 + HD2 ARG 144 OK 97 98 100 100 1.9-5.8 7888/4.0=86, 7889/4.0=73...(8) H ARG 144 + HD3 ARG 144 OK 89 89 100 100 3.3-5.1 7878/4.0=68, 6.1=57...(22) H ARG 144 + HD2 ARG 144 OK 86 86 100 100 1.9-5.3 7878/4.0=68, 6.1=57...(22) H ARG 140 + HD2 ARG 141 OK 21 63 35 95 4.4-7.7 ~7843=33, 10510/5.2=30...(17) H ARG 140 - HD2 ARG 144 poor 16 80 20 - 5.8-12.3 H ILE 58 - HD2 ARG 55 poor 13 64 20 - 4.3-11.1 H ARG 140 - HD3 ARG 141 poor 13 51 25 - 4.6-7.8 H ARG 140 - HD3 ARG 144 far 12 83 15 - 5.8-12.4 H ILE 58 - HD3 ARG 55 far 11 71 15 - 4.6-10.5 H ARG 144 - HD2 ARG 141 far 0 69 0 - 6.8-11.2 H ARG 144 - HD3 ARG 141 far 0 55 0 - 7.3-11.2 H ARG 145 - HD3 ARG 141 far 0 68 0 - 8.5-13.7 H ARG 145 - HD2 ARG 141 far 0 82 0 - 8.8-13.6 H ALA 104 - HD3 ARG 144 far 0 92 0 - 9.0-25.6 H ALA 104 - HD2 ARG 144 far 0 89 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 11577 from cnoeabs.peaks (1.90, 0.93, 18.02 ppm; 3.97 A): 2 out of 13 assignments used, quality = 0.99: HB3 LEU 69 + QG2 ILE 91 OK 91 99 95 97 2.3-5.6 3.0/8975=56, 3.2/9894=41...(25) QE MET 68 + QG2 ILE 91 OK 88 98 100 89 3.5-5.3 8454/8531=32...(14) HB2 LYS 24 - QG2 ILE 91 far 15 100 15 - 5.1-14.8 HB3 LYS 93 - QG2 ILE 91 far 5 99 5 - 5.3-8.1 HB3 GLN 111 - QG2 ILE 91 far 0 100 0 - 6.2-11.2 HG13 ILE 83 - QG2 ILE 91 far 0 90 0 - 6.6-8.1 HB2 MET 59 - QG2 ILE 91 far 0 81 0 - 7.3-10.2 HB3 ARG 89 - QG2 ILE 91 far 0 100 0 - 7.4-8.2 HB2 LYS 86 - QG2 ILE 91 far 0 87 0 - 8.8-10.1 HB ILE 101 - QG2 ILE 91 far 0 100 0 - 9.0-13.0 HG3 PRO 12 - QG2 ILE 91 far 0 71 0 - 9.1-21.4 HG2 PRO 12 - QG2 ILE 91 far 0 63 0 - 9.5-20.0 HB3 LEU 132 - QG2 ILE 91 far 0 68 0 - 9.6-11.9 Violated in 5 structures by 0.10 A. Peak 11578 from cnoeabs.peaks (4.33, 1.15, 22.16 ppm; 3.98 A): 0 out of 7 assignments used, quality = 0.00: HA PRO 12 - QG2 THR 18 far 2 40 5 - 4.3-13.3 HA SER 100 - QG2 THR 92 far 0 78 0 - 5.8-9.3 HA ILE 56 - QG2 THR 18 far 0 33 0 - 7.1-18.2 HA ASP 65 - QG2 THR 92 far 0 60 0 - 7.1-10.0 HA TYR 70 - QG2 THR 92 far 0 100 0 - 7.7-9.7 HA ILE 56 - QG2 THR 92 far 0 92 0 - 8.5-12.2 HA PRO 12 - QG2 THR 92 far 0 100 0 - 9.6-17.9 Violated in 20 structures by 2.22 A. Peak 11579 from cnoeabs.peaks (7.67, 1.70, 42.25 ppm; 6.02 A): 2 out of 4 assignments used, quality = 0.93: H LEU 97 + HB3 LEU 95 OK 90 90 100 100 2.2-7.1 7149/7126=84...(19) H LEU 66 + HB3 LEU 95 OK 24 60 60 66 5.0-10.5 11441/3.1=34...(7) H GLU 28 - HB3 LEU 95 far 10 65 15 - 6.6-14.1 H PHE 106 - HB3 LEU 95 far 0 68 0 - 9.5-14.4 Violated in 4 structures by 0.04 A. Peak 11580 from cnoeabs.peaks (8.09, 1.70, 42.25 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.97: H ASN 96 + HB3 LEU 95 OK 97 97 100 100 2.3-4.5 4.6=100 H LEU 87 - HB3 LEU 95 far 0 65 0 - 9.0-16.1 H ASP 16 - HB3 LEU 95 far 0 99 0 - 9.3-21.3 Violated in 0 structures by 0.00 A. Peak 11581 from cnoeabs.peaks (8.10, 1.67, 42.25 ppm; 5.75 A): 1 out of 4 assignments used, quality = 0.81: H ASN 96 + HB2 LEU 95 OK 81 81 100 100 1.9-4.4 4.6=100 H TYR 115 - HB2 LEU 95 far 0 83 0 - 8.1-16.5 H ASP 16 - HB2 LEU 95 far 0 100 0 - 8.7-21.5 H LEU 87 - HB2 LEU 95 far 0 89 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 11582 from cnoeabs.peaks (2.33, 1.57, 41.41 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.99: HG3 GLU 120 + HB2 LEU 126 OK 95 96 100 100 2.9-7.2 9494/3.1=52, ~9494=48...(29) HG2 GLU 120 + HB2 LEU 126 OK 63 63 100 100 3.2-6.6 ~9494=49, ~9494=42...(28) HG3 GLU 120 + HB3 LEU 79 OK 20 42 100 48 2.0-6.2 9494/4300=11, 11605=11...(14) HG2 GLU 120 - HB3 LEU 79 poor 10 24 100 43 3.1-7.1 1.8/11605=10...(11) Violated in 0 structures by 0.00 A. Peak 11583 from cnoeabs.peaks (8.48, 1.59, 41.06 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.99: H VAL 80 + HB2 LEU 79 OK 99 99 100 100 2.3-3.8 4.1=100 H LEU 108 + HB2 LEU 97 OK 24 39 80 76 3.8-10.4 4.4/3513=22, 4.7/9248=19...(11) H LYS 123 - HB2 LEU 79 far 8 85 10 - 6.7-10.8 H GLY 15 - HB2 LEU 97 far 0 43 0 - 9.1-16.1 Violated in 0 structures by 0.00 A. Peak 11584 from cnoeabs.peaks (8.80, 1.59, 41.06 ppm; 6.64 A): 1 out of 1 assignment used, quality = 0.96: H LEU 79 + HB2 LEU 79 OK 96 96 100 100 2.1-2.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 11585 from cnoeabs.peaks (1.35, 0.88, 26.03 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.58: QB ALA 60 + QD1 LEU 97 OK 58 99 60 97 3.9-6.4 11586/2.1=86...(18) HD3 LYS 76 - QD1 LEU 97 far 0 100 0 - 8.1-12.6 HB VAL 82 - QD1 LEU 97 far 0 73 0 - 8.4-12.2 HB3 LEU 39 - QD1 LEU 97 far 0 60 0 - 9.5-17.1 Violated in 20 structures by 1.32 A. Peak 11586 from cnoeabs.peaks (1.35, 0.85, 22.50 ppm; 3.03 A): 1 out of 8 assignments used, quality = 0.82: QB ALA 60 + QD2 LEU 97 OK 82 99 95 88 3.4-4.8 11585/2.1=45...(22) QB ALA 60 - QD1 LEU 64 far 0 79 0 - 5.2-8.2 HB3 LEU 39 - QD1 LEU 64 far 0 43 0 - 6.6-12.0 HB VAL 82 - QD1 LEU 64 far 0 53 0 - 7.8-11.5 HD3 LYS 76 - QD1 LEU 64 far 0 82 0 - 8.5-12.6 HD3 LYS 76 - QD2 LEU 97 far 0 100 0 - 8.9-13.8 HB VAL 82 - QD2 LEU 97 far 0 73 0 - 9.7-12.9 HG LEU 132 - QD1 LEU 64 far 0 40 0 - 10.0-13.4 Violated in 20 structures by 0.77 A. Peak 11587 from cnoeabs.peaks (9.20, 2.00, 27.32 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H TYR 112 + HB2 GLN 111 OK 100 100 100 100 2.1-4.2 4.6=100 H ASP 65 - HB2 GLN 111 far 15 100 15 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 11588 from cnoeabs.peaks (6.66, 1.22, 21.95 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 111 + QG2 THR 107 OK 100 100 100 100 2.5-5.2 3.5/9254=89...(9) Violated in 0 structures by 0.00 A. Peak 11589 from cnoeabs.peaks (6.87, 1.22, 21.95 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.87: HE21 GLN 111 + QG2 THR 107 OK 87 87 100 100 2.0-5.5 3.5/9254=98...(7) HE21 GLN 62 - QG2 THR 107 far 5 97 5 - 7.4-13.3 HE21 GLN 25 - QG2 THR 107 far 0 68 0 - 8.8-13.7 HD22 ASN 54 - QG2 THR 107 far 0 60 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 11591 from cnoeabs.peaks (3.95, 1.58, 26.88 ppm; 4.80 A): 4 out of 22 assignments used, quality = 1.00: HA PHE 106 + HG3 ARG 109 OK 99 100 100 100 2.2-5.7 3429/2.8=60, 3428/2.8=58...(31) HA PHE 106 + HG2 ARG 109 OK 72 72 100 99 1.9-5.6 3429/2.8=60, 3428/2.8=58...(29) HA PHE 106 + HG2 ARG 145 OK 24 86 45 63 2.1-20.1 9234=8, 9234/1.8=8...(30) HA PHE 106 + HG3 ARG 145 OK 22 81 45 61 1.9-20.5 9234=8, 9234/1.8=8...(28) HB3 SER 103 - HG2 ARG 145 poor 17 83 20 - 4.9-23.2 HB3 SER 103 - HG3 ARG 145 poor 16 78 20 - 4.8-23.4 HA LYS 86 - HG3 ARG 109 poor 12 81 30 48 4.7-8.9 ~10728=12, 3539/2.8=11...(6) HA LYS 86 - HG2 ARG 109 far 8 52 15 - 5.0-8.8 HA LYS 86 - HG2 ARG 145 far 6 64 10 - 3.5-24.7 HA2 GLY 143 - HG3 ARG 145 far 6 61 10 - 5.2-10.1 HA LYS 86 - HG3 ARG 145 far 6 59 10 - 4.7-24.4 HB3 SER 103 - HG2 ARG 109 far 3 69 5 - 5.9-12.4 HA3 GLY 143 - HG2 ARG 145 far 3 68 5 - 6.3-9.6 HD3 PRO 129 - HG3 ARG 124 far 3 66 5 - 6.0-12.5 HA3 GLY 143 - HG3 ARG 145 far 3 63 5 - 4.9-10.1 HA GLU 75 - HG3 ARG 124 far 2 46 5 - 5.2-12.2 HB3 SER 103 - HG3 ARG 109 far 0 98 0 - 6.7-11.6 HA2 GLY 143 - HG2 ARG 145 far 0 66 0 - 6.8-9.9 HA3 GLY 143 - HG2 ARG 109 far 0 56 0 - 7.7-14.1 HA2 GLY 143 - HG3 ARG 109 far 0 83 0 - 9.0-14.6 HA2 GLY 143 - HG2 ARG 109 far 0 54 0 - 9.3-15.0 HA3 GLY 143 - HG3 ARG 109 far 0 85 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 11592 from cnoeabs.peaks (0.65, 2.00, 27.32 ppm; 6.25 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 64 + HB2 GLN 111 OK 89 89 100 100 1.9-3.6 8373/3.0=83, 8372/3.0=82...(27) QD2 LEU 66 + HB2 GLN 111 OK 44 83 100 53 4.7-7.6 ~9890=35, 9901/11023=16...(5) QD2 LEU 79 - HB2 GLN 111 poor 18 60 30 - 6.7-9.8 QD2 LEU 39 - HB2 GLN 111 far 8 85 10 - 6.8-11.9 QD1 ILE 83 - HB2 GLN 111 lone 1 68 30 7 7.2-10.0 2545/7388=5 QD2 LEU 66 - HG3 PRO 52 far 0 81 0 - 9.0-13.9 QD1 LEU 126 - HB2 GLN 111 far 0 97 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 11593 from cnoeabs.peaks (9.20, 1.90, 27.32 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.97: H TYR 112 + HB3 GLN 111 OK 95 95 100 100 3.0-4.2 4.6=100 H ASP 65 + HB3 GLN 111 OK 28 96 45 65 6.7-9.2 6626/11014=34...(5) H TYR 112 + HG13 ILE 83 OK 21 51 95 44 6.7-8.4 9298/9949=21...(6) Violated in 0 structures by 0.00 A. Peak 11594 from cnoeabs.peaks (2.69, 3.91, 62.06 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + HA TYR 112 OK 100 100 100 100 2.6-5.5 7430/7415=96...(15) HB3 MET 46 - HA TYR 112 poor 13 63 35 59 7.3-10.9 7438/9381=19...(8) HB3 CYS 121 - HA TYR 112 far 0 89 0 - 8.6-15.3 HB2 PHE 43 - HA TYR 112 far 0 99 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 11595 from cnoeabs.peaks (7.15, 2.25, 32.48 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 117 + HG2 MET 113 OK 99 99 100 100 2.3-7.3 8716/9326=97...(13) QE TYR 115 + HG2 MET 113 OK 57 99 75 77 5.8-10.4 9311/3713=48...(6) QD PHE 106 - HG2 MET 113 far 0 92 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 11596 from cnoeabs.peaks (7.14, 2.75, 32.48 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 117 + HG3 MET 113 OK 100 100 100 100 2.0-7.4 9310/3.3=99...(15) QE TYR 115 - HG3 MET 113 poor 17 87 25 76 6.7-9.9 11595/1.8=28...(9) QE PHE 45 - HG3 MET 113 far 8 85 10 - 7.2-12.9 QD PHE 106 - HG3 MET 113 far 5 100 5 - 8.2-13.3 Violated in 2 structures by 0.06 A. Peak 11597 from cnoeabs.peaks (7.50, 0.42, 24.59 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.88: HD1 TRP 88 + QG2 VAL 82 OK 68 85 85 94 5.3-7.2 ~8925=57, ~8830=51...(10) H ILE 91 + QG2 VAL 82 OK 62 63 100 99 3.7-5.3 4.5/8813=70, 4.4/8799=43...(20) H TYR 70 - QG2 VAL 82 far 0 96 0 - 7.0-7.9 Violated in 1 structures by 0.01 A. Peak 11599 from cnoeabs.peaks (0.30, 2.95, 41.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 42 + HB2 TYR 115 OK 100 100 100 100 2.6-7.3 10949=99, ~10279=87...(15) Violated in 1 structures by 0.03 A. Peak 11600 from cnoeabs.peaks (3.87, 3.22, 37.52 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.45: HA MET 46 + HB3 TYR 117 OK 45 63 100 72 3.7-7.8 5.2/1087=23, 1045=23...(9) HB2 SER 127 - HB3 TYR 117 far 0 60 0 - 9.3-13.0 Violated in 5 structures by 0.16 A. Peak 11601 from cnoeabs.peaks (4.08, 3.22, 37.52 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.93: HD3 PRO 118 + HB3 TYR 117 OK 93 93 100 100 1.4-3.8 4.5=100 HA PRO 52 - HB3 TYR 117 poor 17 85 20 - 7.3-10.8 HA LEU 132 - HB3 TYR 117 lone 5 100 60 9 6.3-9.4 10871/8726=6, 3954/4720=1 HB THR 110 - HB3 TYR 117 far 0 63 0 - 8.9-11.9 HA VAL 53 - HB3 TYR 117 far 0 100 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 11602 from cnoeabs.peaks (8.56, 2.72, 30.57 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.92: H CYS 121 + HB3 GLU 120 OK 92 92 100 100 2.7-3.9 4.6=100 H LEU 72 - HB3 GLU 120 lone 4 97 25 14 7.5-11.1 6277/2065=6, ~4858=3...(5) H MET 46 - HB3 GLU 120 far 0 83 0 - 8.3-13.7 H ASP 40 - HB3 GLU 120 far 0 92 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 11603 from cnoeabs.peaks (8.53, 2.61, 30.57 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: H CYS 121 + HB2 GLU 120 OK 97 97 100 100 1.8-4.2 4.6=100 H MET 46 - HB2 GLU 120 far 0 99 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 11604 from cnoeabs.peaks (1.85, 2.30, 36.86 ppm; 5.88 A): 3 out of 14 assignments used, quality = 0.99: HB3 LEU 126 + HG2 GLU 120 OK 92 97 95 100 4.0-7.5 3.1/9494=50, ~9494=42...(26) HB3 LYS 76 + HG3 GLU 75 OK 78 78 100 100 3.3-7.0 6813/6810=82, ~8646=73...(27) HB3 LEU 126 + HG3 GLU 120 OK 68 68 100 99 3.5-6.5 3.1/9494=45, ~9494=40...(27) HG LEU 69 - HG3 GLU 120 poor 17 69 25 - 5.8-12.7 HB3 LEU 126 - HG3 GLU 75 far 11 75 15 - 6.4-10.1 HG LEU 69 - HG2 GLU 120 far 10 98 10 - 6.5-13.0 HB3 MET 68 - HG3 GLU 75 poor 9 46 20 - 6.5-9.8 HB3 MET 68 - HG3 GLU 120 far 0 41 0 - 8.2-15.5 HB3 LYS 76 - HG3 GLU 120 far 0 71 0 - 8.5-12.8 HB3 LYS 76 - HG2 GLU 120 far 0 99 0 - 8.8-14.5 HB2 LYS 93 - HG3 GLU 75 far 0 77 0 - 9.0-11.9 HB3 MET 68 - HG2 GLU 120 far 0 65 0 - 9.0-16.4 HG LEU 69 - HG3 GLU 75 far 0 76 0 - 9.4-11.5 HB3 LYS 85 - HG3 GLU 75 far 0 74 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 11605 from cnoeabs.peaks (1.56, 2.32, 36.86 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: HB2 LEU 126 + HG3 GLU 120 OK 100 100 100 100 2.9-7.2 3.1/9494=53, ~9494=48...(29) HG3 ARG 124 + HG3 GLU 120 OK 82 97 100 85 3.4-7.5 10676/9494=49...(13) HB2 LEU 126 + HG2 GLU 120 OK 73 73 100 100 3.2-6.6 ~9494=49, 3.1/9494=46...(28) HG3 ARG 124 + HG2 GLU 120 OK 57 67 100 85 2.7-8.1 10676/9494=43, ~4854=21...(12) HB3 LEU 79 + HG3 GLU 120 OK 47 90 100 52 2.0-6.2 2378/9494=14, 11582=10...(14) HB3 LEU 79 + HG2 GLU 120 OK 29 60 100 48 3.1-7.1 2378/9494=12...(14) HB2 LEU 66 - HG3 GLU 120 poor 20 100 20 - 7.9-13.2 HG3 ARG 145 - HG2 GLU 142 far 8 77 10 - 8.0-14.2 HG2 ARG 145 - HG2 GLU 142 far 4 77 5 - 6.4-13.4 HG2 ARG 109 - HG2 GLU 142 far 4 77 5 - 7.6-16.0 HG3 ARG 109 - HG2 GLU 142 far 0 68 0 - 8.4-15.4 HB2 LEU 66 - HG2 GLU 120 far 0 72 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 11606 from cnoeabs.peaks (0.33, 1.94, 29.51 ppm; 5.95 A): 2 out of 2 assignments used, quality = 0.97: HG2 LYS 123 + HB3 GLU 122 OK 96 96 100 100 4.3-6.7 1.8/11034=93...(45) QD2 LEU 42 + HB3 GLU 122 OK 29 83 55 63 4.5-8.8 11036/1.8=24...(7) Violated in 6 structures by 0.06 A. Peak 11607 from cnoeabs.peaks (6.32, 0.34, 22.91 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 119 + HG2 LYS 123 OK 100 100 100 100 2.5-6.6 2.2/9434=96...(14) Violated in 1 structures by 0.02 A. Peak 11608 from cnoeabs.peaks (2.12, 0.76, 22.25 ppm; 4.31 A): 2 out of 16 assignments used, quality = 0.54: HB VAL 73 + QD2 LEU 72 OK 34 100 35 98 4.7-6.6 6765/2148=65...(32) HB2 GLU 75 + QD2 LEU 72 OK 30 100 30 100 4.2-7.2 1.8/11609=83...(30) HB3 GLN 25 - QD2 LEU 95 poor 12 30 40 - 2.7-9.2 HB VAL 73 - QD2 LEU 95 far 7 45 15 - 4.3-9.6 HG2 GLN 111 - QD2 LEU 95 far 0 40 0 - 6.5-11.8 HB3 GLN 25 - QD2 LEU 72 far 0 81 0 - 6.9-13.3 HG2 PRO 33 - QD2 LEU 95 far 0 35 0 - 7.2-15.0 HG3 PRO 33 - QD2 LEU 95 far 0 22 0 - 7.8-15.5 HG2 PRO 33 - QD2 LEU 72 far 0 89 0 - 8.0-15.9 HG3 PRO 33 - QD2 LEU 72 far 0 63 0 - 8.0-16.2 HB2 GLU 75 - QD2 LEU 95 far 0 44 0 - 8.2-12.5 HG2 GLN 111 - QD2 LEU 72 far 0 96 0 - 8.5-14.8 HG2 GLU 81 - QD2 LEU 72 far 0 76 0 - 9.1-11.0 HG2 GLU 81 - QD2 LEU 95 far 0 28 0 - 9.3-14.7 HB3 LYS 36 - QD2 LEU 95 far 0 25 0 - 9.7-16.2 HB3 LYS 36 - QD2 LEU 72 far 0 68 0 - 9.8-17.9 Violated in 18 structures by 0.85 A. Peak 11609 from cnoeabs.peaks (1.97, 0.76, 22.25 ppm; 4.06 A): 1 out of 21 assignments used, quality = 0.30: HB3 GLU 75 + QD2 LEU 72 OK 30 100 30 100 3.9-7.1 8637/2.1=75, 2216/3.9=53...(25) QE MET 59 - QD2 LEU 95 poor 18 37 50 - 4.0-7.6 QE MET 59 - QD2 LEU 72 far 5 92 5 - 4.6-12.1 HB VAL 63 - QD2 LEU 95 far 2 36 5 - 5.5-11.6 HB2 GLN 111 - QD2 LEU 95 far 0 28 0 - 5.9-10.9 HB ILE 56 - QD2 LEU 95 far 0 33 0 - 6.0-11.6 HB3 PRO 98 - QD2 LEU 95 far 0 28 0 - 6.8-10.1 QE MET 11 - QD2 LEU 95 far 0 22 0 - 6.9-14.4 QE MET 113 - QD2 LEU 72 far 0 87 0 - 7.0-13.4 QE MET 113 - QD2 LEU 95 far 0 34 0 - 7.0-11.9 HB3 GLU 75 - QD2 LEU 95 far 0 45 0 - 7.0-11.7 HB2 LYS 34 - QD2 LEU 95 far 0 40 0 - 7.2-15.0 HB2 GLN 111 - QD2 LEU 72 far 0 76 0 - 7.4-13.0 HB2 LYS 34 - QD2 LEU 72 far 0 97 0 - 7.6-15.4 HB3 ARG 124 - QD2 LEU 72 far 0 100 0 - 7.8-11.4 HB3 PRO 98 - QD2 LEU 72 far 0 76 0 - 8.1-15.2 HB2 LYS 61 - QD2 LEU 95 far 0 35 0 - 8.1-15.5 HB3 ARG 124 - QD2 LEU 95 far 0 45 0 - 8.7-12.9 HB3 MET 11 - QD2 LEU 95 far 0 40 0 - 9.1-17.5 QE MET 11 - QD2 LEU 72 far 0 63 0 - 9.1-16.1 HB VAL 63 - QD2 LEU 72 far 0 90 0 - 9.8-14.0 Violated in 19 structures by 1.70 A. Peak 11610 from cnoeabs.peaks (3.07, 4.08, 57.69 ppm; 6.80 A): 6 out of 13 assignments used, quality = 0.98: HB2 TYR 27 + HA LEU 26 OK 65 66 100 99 5.5-6.5 6096/3.6=50, ~297=38...(19) HE3 LYS 34 + HA LYS 34 OK 58 58 100 100 3.7-6.5 6.2=100 HE2 LYS 34 + HA LYS 34 OK 51 51 100 100 4.0-6.7 6.2=100 HE3 LYS 34 + HA LEU 26 OK 43 64 75 89 3.2-15.6 2.9/549=19, 10565/3.8=17...(19) HE2 LYS 34 + HA LEU 26 OK 41 57 80 89 1.8-14.9 2.9/538=19, 2.9/549=17...(20) HB3 ASP 30 + HA LEU 26 OK 20 75 80 34 4.7-9.2 10824/8086=15...(5) HA2 GLY 78 - HA LEU 132 poor 10 99 25 42 7.3-9.8 8706/3.8=38, 8705/10292=5 HB3 ASP 30 - HA LYS 34 far 3 68 5 - 7.9-13.1 HB2 TYR 27 - HA LYS 34 far 3 59 5 - 8.0-13.2 HA TYR 119 - HA LEU 132 far 0 99 0 - 8.8-12.9 HD3 ARG 49 - HA LEU 132 far 0 100 0 - 9.3-15.2 HE2 LYS 86 - HA LEU 132 far 0 97 0 - 9.6-13.0 HE3 LYS 86 - HA LEU 132 far 0 97 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 11611 from cnoeabs.peaks (0.99, 1.52, 18.21 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 136 + QB ALA 135 OK 100 100 100 100 3.1-4.6 2.1/9689=93...(19) QG2 THR 51 - QB ALA 135 far 0 65 0 - 8.1-10.7 QD2 LEU 69 - QB ALA 135 far 0 76 0 - 8.3-10.5 QD1 LEU 116 - QB ALA 135 far 0 100 0 - 8.8-10.9 Violated in 2 structures by 0.01 A. Peak 11612 from cnoeabs.peaks (3.35, 0.91, 22.18 ppm; 5.36 A): 3 out of 6 assignments used, quality = 0.98: HD3 PRO 57 + QG1 VAL 53 OK 87 97 100 90 3.8-6.8 3.8/11305=77...(9) HD2 PRO 57 + QG1 VAL 53 OK 80 99 90 90 4.8-7.3 3.8/11305=77...(9) HD2 PRO 57 + QG1 VAL 63 OK 33 62 75 72 3.0-6.9 ~8359=25, 8359/2.1=20...(11) HD3 PRO 57 - QG1 VAL 63 poor 12 59 20 - 4.3-8.2 HB3 PHE 38 - QG1 VAL 53 far 0 65 0 - 7.3-14.9 HB3 PHE 38 - QG1 VAL 63 far 0 35 0 - 9.3-13.9 Violated in 1 structures by 0.01 A. Peak 11614 from cnoeabs.peaks (1.64, 4.00, 62.89 ppm; 6.80 A): 3 out of 15 assignments used, quality = 0.98: HG13 ILE 136 + HB3 SER 138 OK 84 90 95 97 6.6-9.0 4634/10475=78...(11) HG2 ARG 140 + HB3 SER 138 OK 72 89 100 81 6.2-7.5 7764/10475=43...(8) HG2 ARG 140 + HB2 SER 138 OK 48 89 100 54 7.1-8.1 7826/9751=41...(5) HB2 PRO 57 - HB2 SER 103 poor 13 45 30 - 6.4-13.7 HG3 ARG 144 - HB3 SER 138 lone 9 81 55 20 3.6-15.1 9718/3.0=4, 2771/10486=3...(9) HG13 ILE 136 - HB2 SER 138 far 9 90 10 - 8.0-9.7 HG3 ARG 144 - HB2 SER 138 poor 8 81 50 20 1.9-15.0 9718/3.0=4, 3.0/10347=3...(9) HD3 LYS 93 - HB3 SER 100 poor 8 71 30 37 5.8-17.2 9154/10159=36 HG2 ARG 89 - HB3 SER 100 far 7 44 15 - 6.9-13.7 HG3 ARG 144 - HB2 SER 103 far 2 34 5 - 7.5-19.4 HD2 LYS 24 - HB3 SER 100 far 0 76 0 - 8.8-27.3 HB3 LEU 64 - HB2 SER 103 far 0 34 0 - 8.9-12.8 HG2 ARG 89 - HB2 SER 103 far 0 25 0 - 9.0-15.7 HG2 ARG 140 - HB2 SER 103 far 0 39 0 - 9.5-17.4 HG13 ILE 136 - HB2 SER 103 far 0 41 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 11615 from cnoeabs.peaks (4.36, 4.22, 58.90 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.63: HA ASN 96 + HA LYS 93 OK 63 83 80 96 3.0-6.4 9085=68, 3.0/10090=55...(12) HA ASP 65 - HA LYS 93 far 0 100 0 - 7.7-13.7 HB THR 18 - HA LYS 93 far 0 65 0 - 8.6-22.6 Violated in 14 structures by 0.77 A. Peak 11616 from cnoeabs.peaks (0.90, 4.08, 57.69 ppm; 3.26 A): 2 out of 13 assignments used, quality = 1.00: QG2 VAL 80 + HA LEU 132 OK 100 100 100 100 1.6-1.9 8748=96, 8755/4511=57...(28) QD2 LEU 29 + HA LEU 26 OK 60 63 100 96 1.4-4.6 10851=40, 2.1/9769=40...(29) QG2 VAL 63 - HA LEU 26 far 4 39 10 - 3.5-7.8 QG1 VAL 63 - HA LEU 26 far 4 73 5 - 4.3-8.0 QG2 ILE 136 - HA LEU 132 far 0 92 0 - 6.0-7.0 QD2 LEU 29 - HA LYS 34 far 0 56 0 - 6.0-12.6 QD1 LEU 97 - HA LEU 26 far 0 63 0 - 6.8-12.5 HB2 LEU 64 - HA LEU 26 far 0 55 0 - 7.1-12.7 HB3 LEU 42 - HA LYS 34 far 0 35 0 - 7.1-12.9 QG2 ILE 91 - HA LEU 26 far 0 39 0 - 7.4-10.7 HB3 LEU 42 - HA LEU 26 far 0 39 0 - 8.7-12.9 QG1 VAL 63 - HA LYS 34 far 0 66 0 - 9.0-15.6 QG2 VAL 63 - HA LYS 34 far 0 35 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 11617 from cnoeabs.peaks (1.57, 3.65, 66.86 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 109 - HA THR 92 far 0 96 0 - 7.8-12.9 HG2 ARG 109 - HA THR 92 far 0 100 0 - 9.4-13.1 HB2 LEU 66 - HA THR 92 far 0 100 0 - 9.8-11.7 Violated in 20 structures by 4.01 A. Peak 11618 from cnoeabs.peaks (3.97, 0.32, 10.52 ppm; 5.92 A): 3 out of 7 assignments used, quality = 1.00: HA GLU 75 + QD1 ILE 91 OK 98 99 100 99 5.9-6.7 3.0/8639=85, 3.6/8650=74...(6) HA3 GLY 94 + QD1 ILE 91 OK 72 93 80 97 5.7-7.6 11723/8542=63...(8) HA LEU 69 + QD1 ILE 91 OK 65 65 100 100 4.0-5.6 4.1/9895=86...(18) HA PHE 106 - QD1 ILE 91 far 0 96 0 - 8.7-11.5 HB3 SER 127 - QD1 ILE 91 far 0 89 0 - 9.0-12.2 HA MET 113 - QD1 ILE 91 far 0 63 0 - 9.7-11.9 HA LEU 29 - QD1 ILE 91 far 0 60 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 11619 from cnoeabs.peaks (4.05, 0.32, 10.52 ppm; 6.35 A): 1 out of 4 assignments used, quality = 0.63: HA GLU 90 + QD1 ILE 91 OK 63 63 100 100 4.0-5.9 3.6/7059=99, 2.9/8955=94...(20) HA GLU 81 - QD1 ILE 91 poor 12 65 45 41 7.3-8.7 8820/8813=38, 9997/8615=2 HA LYS 24 - QD1 ILE 91 far 5 97 5 - 7.5-16.1 HA LEU 26 - QD1 ILE 91 far 0 78 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 11621 from cnoeabs.peaks (2.91, 2.06, 58.74 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 35 + HA ARG 35 OK 100 100 100 100 1.8-4.8 4.8=100 HB3 ASP 32 + HA ARG 35 OK 58 78 75 99 4.1-7.4 10795/2.8=44...(13) HB2 HIS 14 - HA ARG 35 far 5 95 5 - 6.5-24.4 HB2 TYR 119 - HA ARG 35 far 0 90 0 - 7.7-15.9 Violated in 0 structures by 0.00 A. Peak 11622 from cnoeabs.peaks (3.02, 2.06, 58.74 ppm; 5.06 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 35 + HA ARG 35 OK 100 100 100 100 1.6-5.1 4.8=100 HB2 PHE 67 + HA ARG 35 OK 65 68 100 95 1.5-6.5 2.6/9778=65, 4.4/9776=33...(20) HE3 LYS 36 + HA ARG 35 OK 63 100 70 90 5.2-7.7 6.7/6195=39, 739/4.9=25...(17) HE2 LYS 36 + HA ARG 35 OK 36 100 40 91 5.0-7.9 6.7/6195=39, 728/4.9=25...(18) HB3 ASP 65 - HA ARG 35 poor 8 68 30 40 5.2-11.0 6666/9801=9, 8063/586=8...(8) HB3 HIS 14 - HA ARG 35 far 0 73 0 - 6.8-25.7 Violated in 0 structures by 0.00 A. Peak 11623 from cnoeabs.peaks (3.87, 1.40, 30.17 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 36 + HB2 ARG 35 OK 100 100 100 100 4.2-5.5 11235/6185=97, ~6195=84...(32) HA MET 68 - HB2 ARG 35 poor 15 68 30 75 6.3-11.8 ~9801=39, 2.9/11167=32...(6) HA LEU 72 - HB2 ARG 35 far 0 85 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 11624 from cnoeabs.peaks (8.15, 1.40, 30.17 ppm; 6.48 A): 0 out of 1 assignment used, quality = 0.00: H HIS 14 - HB2 ARG 35 far 0 97 0 - 8.3-24.6 Violated in 20 structures by 11.55 A. Peak 11627 from cnoeabs.peaks (8.15, 2.06, 58.74 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H HIS 14 - HA ARG 35 far 5 99 5 - 7.6-25.1 Violated in 20 structures by 11.56 A. Peak 11628 from cnoeabs.peaks (3.82, 1.07, 26.58 ppm; 5.67 A): 2 out of 7 assignments used, quality = 0.99: HA LEU 66 + QD2 LEU 26 OK 99 99 100 100 2.6-5.9 2.8/11443=97...(24) HA MET 68 + QD2 LEU 26 OK 54 78 75 93 3.5-9.8 ~8441=44, 4.9/10900=27...(19) HA MET 68 - HG2 ARG 35 far 8 81 10 - 6.1-12.4 HA LEU 66 - HG2 ARG 35 far 5 100 5 - 5.5-12.6 HA LEU 72 - QD2 LEU 26 far 3 60 5 - 6.9-14.1 HA LEU 72 - HG2 ARG 35 far 0 63 0 - 8.0-17.9 HA ALA 104 - QD2 LEU 26 far 0 82 0 - 8.1-13.0 Violated in 1 structures by 0.01 A. Peak 11629 from cnoeabs.peaks (7.29, 1.07, 26.58 ppm; 4.57 A): 5 out of 10 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 26 OK 98 98 100 100 1.6-5.4 8408/2.1=91, 11233=85...(28) H ARG 35 + HG2 ARG 35 OK 73 73 100 100 2.0-4.6 4.5=100 H ARG 35 + QD2 LEU 26 OK 41 70 60 97 3.8-11.8 2.8/277=25, 10876/2.1=24...(32) H PHE 67 + HG2 ARG 35 OK 28 100 45 62 3.5-9.3 8406/8111=21...(13) QD TYR 115 + QD2 LEU 26 OK 22 82 45 60 4.7-8.1 4729/10595=21...(8) H ASP 30 - QD2 LEU 26 poor 13 78 30 55 4.9-9.1 4.8/10569=25...(6) H ASP 30 - HG2 ARG 35 poor 9 81 35 31 2.3-9.6 4.4/10882=10, 6135/1.8=9...(6) QD TYR 115 - HG2 ARG 35 far 0 85 0 - 7.3-15.0 HZ2 TRP 17 - QD2 LEU 26 far 0 99 0 - 8.5-17.3 HZ2 TRP 17 - HG2 ARG 35 far 0 100 0 - 9.7-25.3 Violated in 0 structures by 0.00 A. Peak 11630 from cnoeabs.peaks (1.89, 1.22, 21.95 ppm; 5.18 A): 4 out of 13 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 100 100 100 100 2.8-4.3 3.0/9254=84...(20) HB ILE 101 + QG2 THR 107 OK 65 99 70 94 4.1-7.4 9168/11044=33, ~9179=28...(17) HB2 MET 59 + QG2 THR 107 OK 60 71 95 89 3.7-7.9 3.0/9253=42...(12) HB3 LEU 69 + QG2 THR 107 OK 42 97 65 68 4.3-9.2 9890/9247=35...(12) HG3 PRO 12 - QG2 THR 107 poor 15 60 25 - 5.2-15.3 HB2 LYS 24 - QG2 THR 107 far 5 99 5 - 5.3-14.1 HB2 ARG 144 - QG2 THR 107 far 0 78 0 - 7.4-18.1 HG13 ILE 83 - QG2 THR 107 far 0 83 0 - 7.7-9.2 HB2 LYS 86 - QG2 THR 107 far 0 78 0 - 8.7-11.5 HB3 LYS 93 - QG2 THR 107 far 0 100 0 - 8.7-11.5 QE MET 68 - QG2 THR 107 far 0 95 0 - 8.8-12.2 HB3 ARG 89 - QG2 THR 107 far 0 99 0 - 8.9-11.7 HB ILE 136 - QG2 THR 107 far 0 87 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 11631 from cnoeabs.peaks (3.83, 1.22, 21.95 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 104 + QG2 THR 107 OK 96 96 100 100 2.1-4.4 3453/2.1=90...(18) HA THR 110 + QG2 THR 107 OK 28 92 30 100 5.9-7.2 3.0/9286=71, ~3593=36...(17) HA LEU 66 - QG2 THR 107 far 0 100 0 - 6.2-9.1 HB2 SER 100 - QG2 THR 107 far 0 100 0 - 8.4-12.6 HA MET 68 - QG2 THR 107 far 0 93 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 11632 from cnoeabs.peaks (2.67, 1.48, 17.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.81: HB2 ASP 137 + QB ALA 134 OK 81 81 100 100 4.3-5.0 1.8/9641=100, ~4573=100...(14) Violated in 0 structures by 0.00 A. Peak 11633 from cnoeabs.peaks (3.84, 1.48, 17.84 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 133 + QB ALA 134 OK 100 100 100 100 5.0-5.0 9614=99, 7715/4575=91...(23) HB2 SER 127 - QB ALA 134 far 0 100 0 - 6.8-9.5 HD2 PRO 118 - QB ALA 134 far 0 98 0 - 6.9-11.3 HA THR 110 - QB ALA 134 far 0 71 0 - 9.3-11.6 Violated in 20 structures by 0.30 A. Peak 11634 from cnoeabs.peaks (3.84, 4.21, 54.36 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 133 + HA ALA 134 OK 98 98 100 100 4.8-4.8 4.9=100 HD2 PRO 118 - HA ALA 134 far 0 95 0 - 7.5-13.3 HA THR 110 - HA ALA 134 far 0 60 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 11635 from cnoeabs.peaks (0.41, 0.85, 16.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QG2 ILE 83 OK 97 97 100 100 4.7-6.5 ~10004=97, 9599/10017=94...(18) QG2 VAL 82 + QG2 ILE 83 OK 93 93 100 100 6.0-6.3 2.1/9989=100...(33) Violated in 0 structures by 0.00 A. Peak 11636 from cnoeabs.peaks (1.60, 3.93, 45.14 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 144 + HA2 GLY 143 OK 98 100 100 98 3.3-5.0 4.9/7875=57...(12) HG3 ARG 144 + HA2 GLY 143 OK 80 90 90 98 4.1-6.2 4.9/7875=57...(12) HG2 ARG 141 - HA2 GLY 143 far 5 99 5 - 5.4-9.3 HG3 ARG 109 - HA2 GLY 143 far 0 78 0 - 9.0-14.6 Violated in 2 structures by 0.01 A. Peak 11637 from cnoeabs.peaks (1.72, 3.93, 45.14 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.96: HB3 ARG 144 + HA2 GLY 143 OK 96 96 100 100 4.8-6.1 4.0/7875=88...(13) HG3 ARG 140 - HA2 GLY 143 far 0 78 0 - 7.6-11.6 HD2 LYS 86 - HA2 GLY 143 far 0 89 0 - 9.8-20.5 Violated in 13 structures by 0.19 A. Peak 11638 from cnoeabs.peaks (1.88, 3.93, 45.14 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.99: HB2 ARG 144 + HA2 GLY 143 OK 99 99 100 100 5.4-6.6 7878/7875=97...(11) HB3 ARG 141 + HA2 GLY 143 OK 40 99 50 81 6.6-8.3 ~9752=26, ~10375=23...(9) HB3 ARG 140 - HA2 GLY 143 lone 6 96 60 10 6.7-11.0 ~9754=4, 4787/10383=3, ~7865=2 Violated in 7 structures by 0.04 A. Peak 11639 from cnoeabs.peaks (2.10, 3.93, 45.14 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 142 + HA2 GLY 143 OK 100 100 100 100 4.1-5.2 3.0/10518=98...(12) Violated in 0 structures by 0.00 A. Peak 11640 from cnoeabs.peaks (6.75, 0.24, 22.24 ppm; 4.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 11641 from cnoeabs.peaks (6.26, 0.24, 22.24 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 38 + QG2 VAL 71 OK 94 95 100 100 2.0-5.9 2.2/8525=99...(11) QE TYR 119 - QG2 VAL 71 poor 19 93 30 66 4.2-11.3 9400/11092=41...(4) Violated in 3 structures by 0.09 A. Peak 11642 from cnoeabs.peaks (2.75, 2.00, 28.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.73: HE2 LYS 76 + HB3 GLU 90 OK 53 100 60 88 3.4-7.1 10276=27, 10211/1.8=24...(13) HE3 LYS 76 + HB3 GLU 90 OK 43 99 50 88 4.1-8.5 10276=25, 1.8/10276=23...(14) Violated in 10 structures by 0.82 A. Peak 11643 from cnoeabs.peaks (7.94, 2.29, 33.54 ppm; 6.03 A): 0 out of 1 assignment used, quality = 0.00: H ASN 139 - HB3 MET 113 far 2 49 5 - 7.0-11.4 Violated in 20 structures by 3.91 A. Peak 11644 from cnoeabs.peaks (8.30, 2.09, 30.00 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.99: H ASN 128 + HB2 GLU 131 OK 99 99 100 100 3.1-5.3 9500=95, 10394/1.8=62...(16) H GLY 143 + HB3 GLU 142 OK 47 47 100 100 1.7-4.1 3.6/4834=71, 4.7=66...(14) H THR 18 - HB3 LYS 61 far 4 73 5 - 5.5-13.2 H LEU 39 - HB VAL 53 far 0 39 0 - 9.0-13.7 H GLN 25 - HB3 LYS 61 far 0 49 0 - 9.0-17.8 H LEU 64 - HB3 LYS 61 far 0 72 0 - 9.2-10.5 H THR 99 - HB3 LYS 61 far 0 61 0 - 9.4-12.5 H LEU 64 - HB VAL 53 far 0 65 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 11646 from cnoeabs.peaks (4.26, 3.12, 43.40 ppm; 4.47 A): 0 out of 24 assignments used, quality = 0.00: HA ARG 140 - HD2 ARG 145 poor 19 96 20 - 4.5-13.9 HA ARG 140 - HD3 ARG 145 far 10 96 10 - 2.8-14.2 HA ARG 140 - HD2 ARG 109 poor 7 87 25 30 4.8-10.8 10366/10335=10...(5) HA ALA 135 - HD2 ARG 145 far 5 100 5 - 5.9-21.6 HA ALA 135 - HD2 ARG 109 far 0 94 0 - 6.2-9.5 HA ALA 135 - HD3 ARG 145 far 0 100 0 - 6.3-22.0 HA2 GLY 50 - HD2 ARG 145 far 0 100 0 - 6.4-28.4 HA ARG 89 - HD3 ARG 145 far 0 60 0 - 6.5-30.3 HA GLU 142 - HD3 ARG 145 far 0 90 0 - 7.1-14.3 HA ARG 141 - HD3 ARG 145 far 0 65 0 - 7.4-15.6 HA ARG 141 - HD2 ARG 145 far 0 65 0 - 7.4-15.8 HA SER 138 - HD2 ARG 145 far 0 100 0 - 7.4-17.7 HA2 GLY 50 - HD3 ARG 145 far 0 100 0 - 7.6-27.9 HA ARG 89 - HD2 ARG 145 far 0 60 0 - 7.6-29.1 HA GLU 142 - HD2 ARG 145 far 0 90 0 - 7.7-13.9 HA SER 138 - HD3 ARG 145 far 0 100 0 - 7.8-18.0 HA GLU 142 - HD2 ARG 109 far 0 81 0 - 8.0-16.2 HA SER 138 - HD2 ARG 109 far 0 94 0 - 8.1-12.1 HA ARG 141 - HD2 ARG 109 far 0 57 0 - 8.9-14.9 HB THR 99 - HD2 ARG 145 far 0 100 0 - 9.1-31.2 HB THR 99 - HD3 ARG 145 far 0 100 0 - 9.4-32.3 HB THR 92 - HD3 ARG 145 far 0 80 0 - 9.5-29.6 HA ARG 49 - HD2 ARG 145 far 0 99 0 - 9.8-28.3 HA PRO 118 - HD2 ARG 109 far 0 81 0 - 10.0-14.6 Violated in 19 structures by 0.85 A. Peak 11647 from cnoeabs.peaks (6.84, 2.83, 39.70 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HB3 ASN 54 OK 100 100 100 100 2.1-3.7 3.5=100 QD PHE 67 - HB2 ASP 40 far 0 75 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 11648 from cnoeabs.peaks (6.84, 2.75, 39.70 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.2-4.1 3.5=100 QD PHE 67 - HB3 ASP 40 far 0 75 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 11662 from cnoeabs.peaks (7.84, 2.83, 39.70 ppm; 5.56 A): 2 out of 6 assignments used, quality = 1.00: H ARG 55 + HB3 ASN 54 OK 100 100 100 100 1.8-3.9 4.5=100 H SER 44 + HB2 ASP 40 OK 23 69 50 66 6.1-8.0 6340/3.0=42, 6348/4.4=15...(7) H TYR 27 - HB2 ASP 40 far 4 77 5 - 6.8-12.3 H LEU 26 - HB2 ASP 40 far 0 86 0 - 9.0-13.7 H SER 44 - HB3 ASN 54 far 0 83 0 - 9.1-13.4 H TRP 17 - HB3 ASN 54 far 0 100 0 - 9.3-22.1 Violated in 0 structures by 0.00 A. Peak 11663 from cnoeabs.peaks (7.84, 2.75, 39.70 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: H ARG 55 + HB2 ASN 54 OK 100 100 100 100 1.9-3.7 4.5=100 H SER 44 - HB3 ASP 40 poor 17 56 30 - 5.8-7.2 H TYR 27 - HB3 ASP 40 far 0 65 0 - 8.4-12.6 H LEU 26 - HB3 ASP 40 far 0 79 0 - 9.1-14.3 H SER 44 - HB2 ASN 54 far 0 68 0 - 9.1-12.5 H TRP 17 - HB2 ASN 54 far 0 100 0 - 9.3-23.8 Violated in 0 structures by 0.00 A. Peak 11664 from cnoeabs.peaks (1.88, 2.33, 28.08 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.34: HB3 LYS 48 + HB3 GLN 47 OK 34 100 35 98 5.0-6.5 10970/2.9=50...(16) HB2 LYS 48 - HB3 GLN 47 far 5 99 5 - 5.9-7.4 Violated in 20 structures by 1.48 A. Peak 11665 from cnoeabs.peaks (2.80, 2.14, 26.03 ppm; 4.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 11666 from cnoeabs.peaks (2.80, 1.98, 26.03 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 11667 from cnoeabs.peaks (3.57, 2.14, 26.03 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 31 - HG LEU 29 poor 15 25 60 - 4.4-8.7 Violated in 15 structures by 1.29 A. Peak 11668 from cnoeabs.peaks (3.57, 1.99, 26.03 ppm; 5.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 11669 from cnoeabs.peaks (1.98, 2.14, 26.03 ppm; 3.27 A): 0 out of 5 assignments used, quality = 0.00: HB2 LYS 34 - HG LEU 29 far 0 33 0 - 6.6-14.4 QE MET 59 - HG LEU 29 far 0 40 0 - 7.7-15.0 HB VAL 63 - HG LEU 29 far 0 39 0 - 8.3-12.0 HB ILE 56 - HG LEU 29 far 0 24 0 - 8.8-14.3 QE MET 11 - HG LEU 29 far 0 28 0 - 10.0-18.6 Violated in 20 structures by 4.34 A. Peak 11670 from cnoeabs.peaks (2.14, 1.98, 26.03 ppm; 3.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 11700 from cnoeabs.peaks (8.40, 4.00, 60.14 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HA MET 113 OK 99 100 100 99 1.7-4.7 9387=59, 3.9/10257=47...(15) H LEU 116 + HA MET 113 OK 69 78 100 88 2.6-4.9 9381/4.9=30, 9312/3.6=29...(10) Violated in 0 structures by 0.00 A. Peak 11701 from cnoeabs.peaks (3.44, 4.06, 49.98 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 117 + HD3 PRO 118 OK 99 99 100 100 1.2-3.7 4.5=100 HB3 PHE 45 - HD3 PRO 118 far 4 87 5 - 5.7-12.6 HA LEU 42 - HD3 PRO 118 far 0 100 0 - 7.1-11.0 Violated in 0 structures by 0.00 A. Peak 11702 from cnoeabs.peaks (3.62, 3.83, 49.98 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 109 - HD2 PRO 118 far 0 100 0 - 8.7-12.4 Violated in 20 structures by 5.82 A. Peak 11703 from cnoeabs.peaks (3.45, 3.83, 49.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 117 + HD2 PRO 118 OK 97 100 100 97 0.7-3.7 4.5=94, ~9426=18...(9) HB3 PHE 45 - HD2 PRO 118 far 5 95 5 - 4.1-11.7 HA LEU 42 - HD2 PRO 118 far 0 100 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 11704 from cnoeabs.peaks (4.76, 3.83, 49.98 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 117 + HD2 PRO 118 OK 99 99 100 100 2.9-3.8 3.8=100 HA LEU 116 + HD2 PRO 118 OK 58 63 100 92 2.7-7.3 ~11708=36, 11085/7467=33...(8) Violated in 0 structures by 0.00 A. Peak 11705 from cnoeabs.peaks (0.88, 4.06, 49.98 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.93: QG2 VAL 80 + HD3 PRO 118 OK 89 96 95 98 4.7-8.8 9955/4.6=71...(9) QG2 ILE 136 + HD3 PRO 118 OK 34 100 40 85 5.2-9.6 4617/9667=46...(11) HB3 LEU 42 - HD3 PRO 118 far 9 95 10 - 7.8-11.5 QG1 VAL 53 - HD3 PRO 118 poor 9 73 35 35 7.0-11.5 10493/10485=28...(3) QG2 ILE 83 - HD3 PRO 118 far 7 68 10 - 7.4-11.6 Violated in 7 structures by 0.10 A. Peak 11706 from cnoeabs.peaks (6.85, 4.06, 49.98 ppm; 5.63 A): 0 out of 1 assignment used, quality = 0.00: HZ2 TRP 88 - HD3 PRO 118 far 0 76 0 - 8.5-12.4 Violated in 20 structures by 5.18 A. Peak 11707 from cnoeabs.peaks (8.41, 3.83, 49.98 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HD2 PRO 118 OK 99 99 100 100 1.6-5.0 4.8=100 H LEU 116 + HD2 PRO 118 OK 46 65 95 74 3.7-7.4 3908/11703=25...(8) Violated in 0 structures by 0.00 A. Peak 11708 from cnoeabs.peaks (8.38, 4.06, 49.98 ppm; 6.19 A): 2 out of 2 assignments used, quality = 0.96: H LEU 116 + HD3 PRO 118 OK 81 100 100 82 5.1-7.3 7441/3.8=31...(7) H TYR 117 + HD3 PRO 118 OK 76 76 100 100 2.6-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 11709 from cnoeabs.peaks (8.29, 1.64, 41.95 ppm; 6.80 A): 4 out of 10 assignments used, quality = 0.99: H GLN 25 + HB3 LEU 26 OK 90 90 100 99 5.2-7.6 10895/3.9=77, 2.9/252=34...(17) H LEU 39 + HB3 LEU 26 OK 75 85 90 99 4.6-9.7 4.3/10905=85...(13) H LEU 64 + HB3 LEU 64 OK 53 53 100 100 2.3-3.3 3.8=100 H ASP 32 + HB3 LEU 26 OK 21 60 85 42 4.2-11.3 11626/6179=15...(6) H THR 99 - HB3 LEU 64 poor 17 33 50 - 6.6-10.3 H LEU 64 - HB3 LEU 26 far 15 100 15 - 6.4-11.4 H GLN 25 - HB3 LEU 64 poor 13 42 60 52 5.6-13.8 1807/8352=26...(6) H VAL 71 - HB3 LEU 26 lone 4 99 35 12 5.6-11.9 10897/3.1=9 H THR 18 - HB3 LEU 26 far 0 96 0 - 9.1-22.2 H THR 18 - HB3 LEU 64 far 0 47 0 - 9.3-18.8 Violated in 0 structures by 0.00 A. Peak 11710 from cnoeabs.peaks (8.65, 3.34, 49.96 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: H ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.7-5.0 4.7=100 H ILE 56 + HD2 PRO 57 OK 99 99 100 100 4.7-4.8 4.7=100 H LEU 69 - HD2 PRO 57 poor 16 80 20 - 6.7-9.9 H LEU 69 - HD3 PRO 57 far 4 81 5 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 11713 from cnoeabs.peaks (6.92, 4.55, 55.40 ppm; 4.00 A): 2 out of 10 assignments used, quality = 0.99: H LEU 29 + HA GLU 28 OK 99 99 100 100 2.5-3.6 3.6=100 HE21 GLN 25 + HA GLU 28 OK 22 73 50 59 2.6-11.7 6113/3.0=18, 324/3.0=17...(7) QD PHE 23 - HA GLU 28 far 8 81 10 - 4.3-11.4 HE21 GLN 22 - HA GLU 28 far 4 89 5 - 5.4-17.5 HD2 HIS 14 - HA MET 59 far 0 37 0 - 7.3-15.8 QD PHE 23 - HA MET 59 far 0 36 0 - 7.3-19.1 HE21 GLN 25 - HA MET 59 far 0 32 0 - 7.5-15.3 HD2 HIS 14 - HA GLU 28 far 0 83 0 - 8.6-24.5 HE21 GLN 22 - HA MET 59 far 0 41 0 - 9.3-24.5 QD TYR 112 - HA MET 59 far 0 47 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 11715 from cnoeabs.peaks (0.33, 4.15, 54.47 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LYS 76 OK 100 100 100 100 4.3-5.0 8991=100, 8663/2296=87...(17) Violated in 0 structures by 0.00 A. Peak 11716 from cnoeabs.peaks (0.33, 1.86, 31.92 ppm; 5.01 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 91 + HB3 LYS 76 OK 100 100 100 100 2.3-4.0 8979/3.0=95, 8991/2.9=86...(23) QD1 ILE 91 + HB3 LYS 85 OK 41 69 70 85 5.4-7.2 10066/8891=39...(13) QD1 ILE 91 - HB2 LYS 93 far 11 73 15 - 5.2-8.1 QD2 LEU 42 - HB3 LYS 48 far 0 54 0 - 6.7-11.2 QD2 LEU 42 - HB2 LYS 36 far 0 54 0 - 7.2-11.1 QD2 LEU 42 - HB2 LYS 48 far 0 72 0 - 8.0-11.3 HG2 LYS 123 - HB2 LYS 36 far 0 60 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 11717 from cnoeabs.peaks (0.41, 1.53, 24.82 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 82 + HG3 LYS 76 OK 99 99 100 100 1.5-3.1 11055/1.8=89...(41) QG2 VAL 82 - HG2 LYS 93 far 0 93 0 - 8.3-11.9 QD2 LEU 132 - HG3 LYS 76 far 0 89 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 11718 from cnoeabs.peaks (0.41, 1.34, 27.80 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 82 + HD3 LYS 76 OK 99 99 100 100 1.8-4.0 8664/1.8=64...(30) QD2 LEU 132 - HD3 LYS 76 far 0 89 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 11719 from cnoeabs.peaks (0.73, 2.76, 41.80 ppm; 3.68 A): 5 out of 17 assignments used, quality = 1.00: QD2 LEU 87 + HE2 LYS 76 OK 82 83 100 99 1.5-3.7 2.1/8894=31, 8900=28...(36) QD2 LEU 87 + HE3 LYS 76 OK 80 81 100 99 1.6-4.3 2.1/8894=31, 8900=29...(36) QD1 LEU 87 + HE2 LYS 76 OK 80 81 100 99 1.5-4.7 2.1/8900=29, 8662/3.0=29...(38) QD1 LEU 87 + HE3 LYS 76 OK 78 79 100 99 1.5-4.0 2.1/8900=30, 8662/3.0=29...(38) QG2 VAL 73 + HE3 LYS 76 OK 32 66 70 68 3.0-5.9 8593/11059=16...(17) QD1 ILE 136 - HE2 LYS 114 poor 17 60 45 64 3.1-8.6 9331/3727=19...(16) QG2 VAL 73 - HE2 LYS 76 poor 14 68 20 - 4.3-7.0 QD1 LEU 72 - HE2 LYS 76 poor 13 63 20 - 4.8-8.2 QD1 LEU 72 - HE3 LYS 76 far 9 61 15 - 4.2-8.8 QD2 LEU 108 - HE3 LYS 76 far 0 99 0 - 5.7-8.6 QD1 LEU 108 - HE3 LYS 76 far 0 87 0 - 5.9-9.4 QD2 LEU 108 - HE2 LYS 76 far 0 100 0 - 6.4-9.7 QD1 LEU 108 - HE2 LYS 76 far 0 89 0 - 6.7-10.4 QD1 LEU 108 - HE2 LYS 114 far 0 83 0 - 6.9-12.6 QD2 LEU 108 - HE2 LYS 114 far 0 97 0 - 7.1-12.0 QG2 VAL 73 - HE2 LYS 114 far 0 63 0 - 7.9-11.9 QD1 ILE 136 - HE3 LYS 76 far 0 64 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 11720 from cnoeabs.peaks (0.33, 2.76, 41.80 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HE2 LYS 76 OK 99 99 100 100 2.1-3.6 8666/3.0=61, 8663/3.0=58...(30) QD1 ILE 91 + HE3 LYS 76 OK 98 98 100 100 1.6-4.2 8666/3.0=61, 8663/3.0=58...(31) QD2 LEU 42 - HB2 ASP 41 poor 17 58 30 - 3.6-7.0 HG2 LYS 123 - HB2 ASP 41 far 11 74 15 - 3.8-10.0 QD2 LEU 42 - HE2 LYS 114 far 0 75 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 11721 from cnoeabs.peaks (6.78, 2.76, 41.80 ppm; 5.59 A): 2 out of 8 assignments used, quality = 1.00: H LYS 76 + HE2 LYS 76 OK 97 97 100 100 3.6-5.8 6817/3.0=90, 2295/3.0=84...(36) H LYS 76 + HE3 LYS 76 OK 95 95 100 100 4.0-5.6 6817/3.0=90, 2295/3.0=84...(36) QE TYR 112 - HE3 LYS 76 far 15 99 15 - 5.8-10.0 HE21 GLN 133 - HE2 LYS 114 lone 4 57 40 19 4.7-11.3 1.7/9603=9, 9610/9676=4...(4) QE TYR 112 - HE2 LYS 114 lone 3 97 25 11 5.3-10.5 6.5/7362=8, 10780/10013=2 QE TYR 112 - HE2 LYS 76 far 0 100 0 - 7.2-11.1 HD21 ASN 96 - HE2 LYS 114 far 0 68 0 - 8.7-27.9 HD21 ASN 96 - HE3 LYS 76 far 0 71 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 11723 from cnoeabs.peaks (3.97, 0.76, 22.25 ppm; 3.37 A): 2 out of 10 assignments used, quality = 0.91: HA3 GLY 94 + QD2 LEU 72 OK 84 96 90 97 3.0-5.3 9056=43, 9258/2.1=41...(19) HA LEU 69 + QD2 LEU 72 OK 47 60 85 91 1.9-5.9 9957/2.1=28, 2.9/8466=17...(32) HA LEU 69 - QD2 LEU 95 poor 19 21 90 - 1.5-5.4 HA3 GLY 94 - QD2 LEU 95 poor 18 40 45 - 3.0-6.5 HA LEU 29 - QD2 LEU 95 far 2 23 10 - 3.8-9.9 HA GLU 75 - QD2 LEU 72 far 0 98 0 - 5.7-8.2 HA LEU 29 - QD2 LEU 72 far 0 65 0 - 5.8-10.2 HA ALA 60 - QD2 LEU 95 far 0 40 0 - 7.5-12.4 HA GLU 75 - QD2 LEU 95 far 0 42 0 - 8.7-13.2 HA PHE 106 - QD2 LEU 95 far 0 41 0 - 9.1-13.4 Violated in 7 structures by 0.10 A. Peak 11724 from cnoeabs.peaks (0.88, 3.14, 57.29 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.98: HB3 LEU 42 + HA LEU 39 OK 90 90 100 100 1.8-5.4 3.8/6304=90, 1.8/825=85...(10) QG2 ILE 56 + HA LEU 39 OK 62 85 85 86 6.6-10.0 11063=61, 11064/3.8=43...(6) QG1 VAL 53 + HA LEU 39 OK 48 81 90 66 5.2-10.6 11063=39, 2.1/8240=29...(5) QD1 LEU 64 - HA LEU 39 far 4 71 5 - 6.8-12.1 QG1 VAL 63 - HA LEU 39 far 0 78 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 11725 from cnoeabs.peaks (0.67, -0.23, 40.39 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + HB2 LEU 42 OK 100 100 100 100 3.3-5.6 11439/3.2=100...(12) HB3 LEU 116 + HB2 LEU 42 OK 98 98 100 100 3.4-8.1 ~9392=81, ~9391=81...(22) QD2 LEU 66 + HB2 LEU 42 OK 95 100 95 100 3.1-8.6 8405/3.1=100, ~9893=87...(12) Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (4.52, 6.90, 119.39 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 14 + HD2 HIS 14 OK 100 100 100 100 2.4-3.9 127=100, 130/133=86, 136/139=83 HA ASP 13 - HD2 HIS 14 far 7 70 10 - 4.4-7.7 HA GLU 28 - HD2 HIS 14 far 0 56 0 - 8.6-24.5 Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (2.90, 6.90, 119.39 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.78: * HB2 HIS 14 + HD2 HIS 14 OK 78 79 100 98 2.7-4.0 1.8/139=83, 133=72, 3.0/127=59 Violated in 3 structures by 0.05 A. Peak 4503 from cnoeabs.peaks (2.97, 6.90, 119.39 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.78: * HB3 HIS 14 + HD2 HIS 14 OK 78 79 100 98 2.8-4.0 1.8/133=83, 139=72, 3.0/127=55 HB2 TYR 115 - HD2 HIS 14 far 0 86 0 - 8.4-26.3 HB3 TYR 27 - HD2 HIS 14 far 0 100 0 - 8.4-21.8 HB2 PHE 106 - HD2 HIS 14 far 0 87 0 - 9.5-25.8 Violated in 18 structures by 0.47 A. Peak 4504 from cnoeabs.peaks (6.90, 6.90, 119.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 14 + HD2 HIS 14 OK 100 100 - 100 Peak 4508 from cnoeabs.peaks (4.81, 7.06, 125.96 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HD1 TRP 17 OK 100 100 100 100 1.9-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 4511 from cnoeabs.peaks (7.06, 7.06, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HD1 TRP 17 OK 100 100 - 100 Peak 4517 from cnoeabs.peaks (7.22, 7.22, 119.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HE3 TRP 17 OK 100 100 - 100 HE3 TRP 88 + HE3 TRP 88 OK 30 30 - 100 Peak 4518 from cnoeabs.peaks (6.77, 7.22, 119.63 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 17 + HE3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QE TYR 112 - HE3 TRP 88 lone 5 36 80 17 2.5-7.0 8994/8993=9, 8550/4769=8 H LYS 76 - HE3 TRP 88 far 0 30 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (7.06, 6.77, 121.48 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: ! HD1 TRP 17 - HZ3 TRP 17 far 0 100 0 - 6.7-6.7 H MET 68 - HZ3 TRP 17 far 0 93 0 - 7.4-26.4 QE PHE 67 - HZ3 TRP 17 far 0 100 0 - 9.4-27.4 Violated in 20 structures by 1.57 A. Peak 4522 from cnoeabs.peaks (7.22, 6.77, 121.48 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 QD TYR 27 - HZ3 TRP 17 far 0 90 0 - 7.7-22.8 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (6.77, 6.77, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ3 TRP 17 OK 100 100 - 100 Peak 4525 from cnoeabs.peaks (7.00, 6.77, 121.48 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ3 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 HD2 HIS 10 - HZ3 TRP 17 far 4 87 5 - 5.4-19.9 Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (7.06, 7.28, 114.28 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.62: * HD1 TRP 17 + HZ2 TRP 17 OK 62 100 100 62 5.0-5.0 5.0=51, 11249/11248=15 QE PHE 67 - HZ2 TRP 17 far 0 100 0 - 9.6-25.2 H MET 68 - HZ2 TRP 17 far 0 93 0 - 9.6-23.9 Violated in 20 structures by 1.01 A. Peak 4528 from cnoeabs.peaks (6.77, 7.28, 114.28 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (7.28, 7.28, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 4530 from cnoeabs.peaks (7.00, 7.28, 114.28 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 17 + HZ2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 HIS 10 - HZ2 TRP 17 far 0 87 0 - 5.7-15.7 Violated in 0 structures by 0.00 A. Peak 4533 from cnoeabs.peaks (6.77, 7.00, 124.28 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4534 from cnoeabs.peaks (7.28, 7.00, 124.28 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 H ASP 30 - HH2 TRP 17 far 0 73 0 - 6.6-26.3 H PHE 67 - HH2 TRP 17 far 0 99 0 - 9.3-26.0 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 4540 from cnoeabs.peaks (6.94, 6.94, 131.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QD PHE 23 OK 100 100 - 100 Peak 4541 from cnoeabs.peaks (6.61, 6.94, 131.64 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QD PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (6.88, 6.94, 131.64 ppm; 5.64 A): 2 out of 7 assignments used, quality = 1.00: * HZ PHE 23 + QD PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 HE21 GLN 25 + QD PHE 23 OK 43 96 60 75 1.9-9.8 11200/10430=34...(6) HD2 HIS 14 - QD PHE 23 far 9 91 10 - 1.8-23.3 H LEU 29 - QD PHE 23 poor 6 62 45 20 5.3-11.5 4.9/4798=10, 9836/8238=8 HE21 GLN 22 - QD PHE 23 lone 1 86 75 2 2.9-8.6 HE21 GLN 62 - QD PHE 23 lone 1 70 30 6 2.5-18.7 4545/2.2=4 HE21 GLN 111 - QD PHE 23 far 0 100 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 4543 from cnoeabs.peaks (6.94, 6.61, 130.73 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 H LEU 29 - QE PHE 23 far 3 61 5 - 5.3-13.4 QD PHE 38 - QE PHE 23 far 0 69 0 - 8.5-15.8 Violated in 0 structures by 0.00 A. Peak 4544 from cnoeabs.peaks (6.61, 6.61, 130.73 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + QE PHE 23 OK 99 99 - 100 Peak 4545 from cnoeabs.peaks (6.88, 6.61, 130.73 ppm; 5.52 A): 2 out of 8 assignments used, quality = 0.99: * HZ PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 HE21 GLN 25 + QE PHE 23 OK 23 95 45 53 3.2-11.8 4542/2.2=22...(4) HD2 HIS 14 - QE PHE 23 far 13 90 15 - 3.1-24.3 H LEU 29 - QE PHE 23 far 9 61 15 - 5.3-13.4 HE21 GLN 62 - QE PHE 23 poor 7 69 30 34 2.9-20.8 5.8/4800=33 HE21 GLN 22 - QE PHE 23 lone 1 85 45 2 3.5-9.6 HE21 GLN 111 - QE PHE 23 far 0 99 0 - 9.3-23.4 HE22 GLN 47 - QE PHE 23 far 0 99 0 - 9.3-31.3 Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (6.94, 6.88, 129.56 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 23 + HZ PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 H LEU 29 - HZ PHE 23 far 3 62 5 - 6.1-16.3 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (6.61, 6.88, 129.56 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 23 + HZ PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (6.88, 6.88, 129.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 23 + HZ PHE 23 OK 100 100 - 100 Peak 4550 from cnoeabs.peaks (3.06, 7.20, 132.95 ppm; 6.52 A): 3 out of 6 assignments used, quality = 1.00: * HB2 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.8 2.6=100 HB2 PHE 67 + QD TYR 27 OK 33 85 70 55 5.1-9.3 1.8/5551=24...(10) HB3 ASP 65 + QD TYR 27 OK 30 85 45 78 3.8-10.5 6104/5.0=25, 291/3.7=18...(16) HB3 ASP 30 - QD TYR 27 far 15 97 15 - 7.1-10.7 HE2 LYS 34 - QD TYR 27 poor 8 99 40 21 5.0-12.3 285/3.7=4, 2.9/10801=4...(10) HE3 LYS 34 - QD TYR 27 lone 6 99 35 17 4.5-12.1 2.9/10801=4...(5) Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (2.97, 7.20, 132.95 ppm; 5.91 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.8 2.6=100 HB3 PHE 67 + QD TYR 27 OK 24 87 50 56 4.2-9.4 6105/5.0=14, 1.8/4550=13...(13) HB2 ASP 30 - QD TYR 27 far 15 97 15 - 5.7-11.0 HB2 TYR 115 - QD TYR 27 far 4 85 5 - 7.4-13.9 HB3 HIS 14 - QD TYR 27 far 4 79 5 - 7.4-17.9 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (7.20, 7.20, 132.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 27 + QD TYR 27 OK 99 99 - 100 Peak 4553 from cnoeabs.peaks (6.68, 7.20, 132.95 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.98: * QE TYR 27 + QD TYR 27 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 27 poor 4 61 35 20 3.7-10.8 10962/10880=5...(7) QE TYR 70 - QD TYR 27 far 4 83 5 - 6.3-15.3 Violated in 0 structures by 0.00 A. Peak 4554 from cnoeabs.peaks (7.20, 6.68, 118.75 ppm; 4.16 A): 3 out of 4 assignments used, quality = 1.00: * QD TYR 27 + QE TYR 27 OK 97 97 100 100 2.2-2.2 2.2=100 H LYS 36 + QE TYR 27 OK 81 92 90 98 2.7-6.0 2.8/4789=47...(18) H GLU 37 + QE TYR 27 OK 51 85 65 93 4.5-6.5 3.6/4789=42...(13) HE3 TRP 17 - QE TYR 27 far 0 81 0 - 8.6-23.5 Violated in 0 structures by 0.00 A. Peak 4555 from cnoeabs.peaks (6.68, 6.68, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: * QE TYR 27 + QE TYR 27 OK 95 95 - 100 Peak 4556 from cnoeabs.peaks (4.17, 6.96, 131.02 ppm; 6.43 A): 3 out of 10 assignments used, quality = 1.00: * HA PHE 38 + QD PHE 38 OK 98 98 100 100 2.0-3.2 3.1=100 HA PHE 67 + QD PHE 38 OK 67 67 100 100 2.7-5.0 2.8/9867=99, ~8397=72...(18) HA GLU 120 + QD PHE 38 OK 59 97 95 64 4.4-10.3 4765/2.2=35...(7) HA PHE 43 - QD PHE 38 poor 8 56 45 32 7.3-9.6 10827/8131=8...(8) HG1 THR 74 - QD PHE 38 far 0 98 0 - 8.1-12.6 HB2 SER 44 - QD PHE 38 far 0 95 0 - 8.1-10.3 HA CYS 121 - QD PHE 38 far 0 84 0 - 8.2-14.6 HA3 GLY 125 - QD PHE 38 far 0 88 0 - 8.8-16.2 HB3 SER 44 - QD PHE 38 far 0 95 0 - 9.0-11.8 HA LEU 64 - QD PHE 38 far 0 98 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (2.73, 6.96, 131.02 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HB2 PHE 38 + QD PHE 38 OK 98 98 100 100 2.3-2.8 2.6=100 HB3 TYR 70 + QD PHE 38 OK 97 98 100 100 4.4-8.1 8504/8525=88...(20) HB3 ASP 40 + QD PHE 38 OK 70 76 95 96 6.4-8.3 3.3/8136=70, ~6275=39...(12) HB3 GLU 120 + QD PHE 38 OK 47 96 60 81 5.2-11.4 ~4765=27, 3.0/4556=20...(10) HB3 MET 46 - QD PHE 38 poor 10 92 50 22 6.8-11.6 10497/9402=12...(4) HB3 PHE 43 - QD PHE 38 far 5 91 5 - 7.3-10.5 HB2 ASN 96 - QD PHE 38 far 0 97 0 - 8.8-18.3 HB3 CYS 121 - QD PHE 38 far 0 72 0 - 9.1-14.9 HE2 LYS 114 - QD PHE 38 far 0 64 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 4558 from cnoeabs.peaks (3.32, 6.96, 131.02 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.97: * HB3 PHE 38 + QD PHE 38 OK 97 97 100 100 2.3-2.8 2.6=100 HD2 ARG 124 - QD PHE 38 lone 3 84 75 5 5.0-13.1 9486/4556=3 HD3 PRO 57 - QD PHE 38 far 0 76 0 - 8.4-13.8 HD2 PRO 57 - QD PHE 38 far 0 69 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (6.96, 6.96, 131.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QD PHE 38 + QD PHE 38 OK 97 97 - 100 Peak 4560 from cnoeabs.peaks (6.26, 6.96, 131.02 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.97: * QE PHE 38 + QD PHE 38 OK 96 96 100 100 2.2-2.2 2.2=100 QE TYR 119 + QD PHE 38 OK 38 81 75 63 1.8-7.9 4566/3.8=15...(11) Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (6.22, 6.96, 131.02 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.99: * HZ PHE 38 + QD PHE 38 OK 98 98 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 39 74 85 62 1.8-7.9 5564/2.2=26, ~5676=15...(8) Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (6.96, 6.26, 131.02 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.92: * QD PHE 38 + QE PHE 38 OK 92 92 100 100 2.2-2.2 2.2=100 QD TYR 112 - QE PHE 38 poor 8 51 40 42 4.6-11.0 8488/8490=17...(4) QD PHE 23 - QE PHE 38 far 0 72 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 4563 from cnoeabs.peaks (6.26, 6.26, 131.02 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * QE PHE 38 + QE PHE 38 OK 90 90 - 100 Peak 4565 from cnoeabs.peaks (6.96, 6.22, 128.90 ppm; 5.88 A): 2 out of 3 assignments used, quality = 0.99: * QD PHE 38 + HZ PHE 38 OK 99 99 100 100 3.8-3.8 3.8=100 QD TYR 112 + HZ PHE 38 OK 27 59 55 83 4.9-13.2 9398/4740=66...(4) QD PHE 23 - HZ PHE 38 far 0 81 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 4566 from cnoeabs.peaks (6.26, 6.22, 128.90 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.99: * QE PHE 38 + HZ PHE 38 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 119 + HZ PHE 38 OK 70 83 90 93 1.8-8.0 8162/4741=32...(14) Violated in 0 structures by 0.00 A. Peak 4567 from cnoeabs.peaks (6.22, 6.22, 128.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 38 + HZ PHE 38 OK 99 99 - 100 Peak 4569 from cnoeabs.peaks (2.69, 7.35, 131.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.7 2.7=100 HB3 TYR 115 + QD PHE 43 OK 94 100 100 94 3.7-6.7 9364/10631=40...(14) HB3 ASP 16 - QD PHE 43 far 0 96 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (2.74, 7.35, 131.53 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HB3 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 98 99 100 99 4.7-6.8 ~875=68, ~875=55...(16) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 4.3-6.0 ~971=81, ~971=39...(21) HB2 ASN 54 + QD PHE 43 OK 67 100 95 71 4.7-8.4 4.5/11212=32...(8) HB2 ASP 41 + QD PHE 43 OK 28 68 100 41 6.4-8.0 6347/5.0=21, 4.5/6307=14...(6) HB2 PHE 38 - QD PHE 43 poor 14 89 65 24 4.3-9.2 3.0/4814=9, 803/2.2=9...(5) HE2 LYS 114 - QD PHE 43 far 9 94 10 - 8.0-11.5 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.4-12.5 HB3 GLU 120 - QD PHE 43 far 0 83 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (7.35, 7.35, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 4572 from cnoeabs.peaks (6.99, 7.35, 131.53 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QD PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 45 - QD PHE 43 far 0 92 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 4574 from cnoeabs.peaks (7.35, 6.99, 129.99 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 H ASP 41 - QE PHE 43 far 0 64 0 - 5.6-7.8 Violated in 0 structures by 0.00 A. Peak 4575 from cnoeabs.peaks (6.99, 6.99, 129.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 43 + QE PHE 43 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 96 96 - 100 Peak 4576 from cnoeabs.peaks (6.71, 6.99, 129.99 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 43 + QE PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 70 - HZ PHE 67 poor 18 92 20 - 4.7-11.1 QE TYR 27 - QE PHE 43 lone 5 77 35 19 2.2-10.7 8125/4755=7...(6) QE TYR 70 - QE PHE 43 far 5 97 5 - 5.3-12.0 QE TYR 27 - HZ PHE 67 far 0 72 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 4578 from cnoeabs.peaks (6.99, 6.71, 127.93 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 43 + HZ PHE 43 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4579 from cnoeabs.peaks (6.71, 6.71, 127.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 4580 from cnoeabs.peaks (4.22, 7.21, 132.28 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.95: * HA PHE 45 + QD PHE 45 OK 89 89 100 100 2.4-3.6 3.1=100 HA PHE 43 + QD PHE 45 OK 53 70 80 95 5.0-7.2 4.9/10746=44...(14) HA PHE 67 - QD PHE 45 far 0 62 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 4581 from cnoeabs.peaks (3.53, 7.21, 132.28 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.82: * HB2 PHE 45 + QD PHE 45 OK 82 82 100 100 2.3-2.7 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 85 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (3.48, 7.21, 132.28 ppm; 4.60 A): 3 out of 3 assignments used, quality = 0.90: * HB3 PHE 45 + QD PHE 45 OK 78 78 100 100 2.3-2.7 2.4=100 HA LEU 42 + QD PHE 45 OK 44 46 100 96 1.9-4.5 3.9/8161=61, 918/2.4=34...(13) HB2 TYR 117 + QD PHE 45 OK 22 53 60 68 3.8-8.5 ~10722=29, ~4760=18...(8) Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (7.21, 7.21, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: * QD PHE 45 + QD PHE 45 OK 83 83 - 100 Peak 4584 from cnoeabs.peaks (7.12, 7.21, 132.28 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.88: * QE PHE 45 + QD PHE 45 OK 88 88 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD PHE 45 poor 9 46 20 - 4.0-9.0 Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (7.21, 7.12, 130.89 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.93: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.12, 7.12, 130.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 45 + QE PHE 45 OK 97 97 - 100 Peak 4588 from cnoeabs.peaks (7.01, 7.12, 130.89 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.98: * HZ PHE 45 + QE PHE 45 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 93 0 - 7.6-11.3 HD22 ASN 130 - QE PHE 45 far 0 96 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (7.21, 7.01, 129.36 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.96: * QD PHE 45 + HZ PHE 45 OK 96 96 100 100 3.8-3.8 3.8=100 H LYS 36 - HZ PHE 67 far 2 43 5 - 5.0-12.0 H GLU 37 - HZ PHE 67 far 0 62 0 - 7.7-12.1 QD TYR 27 - HZ PHE 67 far 0 60 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 4590 from cnoeabs.peaks (7.12, 7.01, 129.36 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 45 + HZ PHE 45 OK 99 99 100 100 2.2-2.2 2.2=100 QD TYR 117 - HZ PHE 45 poor 14 57 25 - 3.6-8.3 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (7.01, 7.01, 129.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 HZ PHE 67 + HZ PHE 67 OK 60 60 - 100 Peak 4592 from cnoeabs.peaks (4.19, 6.82, 131.00 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-3.3 3.7=100 HA PHE 38 + QD PHE 67 OK 49 71 70 100 4.0-10.4 2.9/8107=99, ~11528=55...(9) HG1 THR 74 + QD PHE 67 OK 21 73 50 58 6.6-9.1 8507/8524=38...(3) HA LEU 64 - QD PHE 67 far 0 76 0 - 8.6-10.3 HA CYS 121 - QD PHE 67 far 0 99 0 - 8.6-13.8 HA LYS 93 - QD PHE 67 far 0 73 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4593 from cnoeabs.peaks (3.04, 6.82, 131.00 ppm; 6.80 A): 7 out of 9 assignments used, quality = 1.00: * HB2 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 ASP 65 + QD PHE 67 OK 98 100 100 98 3.8-6.1 6666/6668=46...(11) HE2 LYS 34 + QD PHE 67 OK 73 94 95 81 2.1-13.9 ~9800=27, ~10800=22...(17) HE3 LYS 34 + QD PHE 67 OK 65 89 90 82 2.9-14.0 ~9800=27, ~10800=22...(18) HD3 ARG 35 + QD PHE 67 OK 37 68 65 83 2.8-9.5 4.8/9803=67...(6) HB2 TYR 27 + QD PHE 67 OK 24 87 45 61 5.8-11.4 ~5551=19, ~4551=13...(8) HB3 ASP 30 + QD PHE 67 OK 22 68 85 38 3.2-10.1 8450/8414=26...(3) HE3 LYS 36 - QD PHE 67 lone 3 65 45 10 6.6-11.7 11622/9803=7, 731/10802=2 HE2 LYS 36 - QD PHE 67 lone 1 68 30 7 6.4-11.5 11622/9803=4, 731/10802=1 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PHE 67 + QD PHE 67 OK 100 100 100 100 2.3-2.8 2.6=100 HA VAL 71 + QD PHE 67 OK 83 83 100 100 3.9-6.5 3.2/8524=100...(16) HB3 TYR 27 + QD PHE 67 OK 29 89 55 61 5.8-10.4 ~5551=19, ~4551=13...(8) HE2 LYS 93 - QD PHE 67 poor 20 100 20 - 6.7-14.6 HB2 ASP 30 - QD PHE 67 poor 12 68 85 20 2.6-10.0 8447/8417=8, 8422/8414=7 HE3 LYS 93 - QD PHE 67 poor 10 96 45 24 6.8-13.9 8447/8417=18, 8422/8414=5 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (6.82, 6.82, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 4596 from cnoeabs.peaks (7.06, 6.82, 131.00 ppm; 4.09 A): 3 out of 3 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + QD PHE 67 OK 94 94 100 100 2.2-3.8 6668=91, 6667/2.6=61...(16) QD TYR 70 + QD PHE 67 OK 45 73 80 76 3.1-7.1 8523/8524=20...(13) Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (7.00, 6.82, 131.00 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 HH2 TRP 17 - QD PHE 67 far 0 100 0 - 8.0-25.5 QE PHE 43 - QD PHE 67 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 4598 from cnoeabs.peaks (6.82, 7.06, 131.03 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 HD21 ASN 96 - QE PHE 67 far 4 87 5 - 6.4-17.5 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 4600 from cnoeabs.peaks (7.00, 7.06, 131.03 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 17 - QE PHE 67 far 0 100 0 - 8.8-27.1 Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (6.82, 7.00, 129.80 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 67 + HZ PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 HD22 ASN 54 - QE PHE 43 far 0 87 0 - 6.7-10.0 HD21 ASN 96 - QE PHE 43 far 0 83 0 - 8.0-19.9 HD21 ASN 96 - HZ PHE 67 far 0 87 0 - 8.5-20.8 QD PHE 67 - QE PHE 43 far 0 98 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (7.06, 7.00, 129.80 ppm; 5.64 A): 3 out of 6 assignments used, quality = 1.00: * QE PHE 67 + HZ PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 + HZ PHE 67 OK 92 94 100 98 5.1-7.0 6668/3.8=78, 6667/5.8=54...(11) QD TYR 70 + HZ PHE 67 OK 26 73 50 71 6.4-9.3 5596/3.8=26...(9) QD TYR 70 - QE PHE 43 far 7 70 10 - 6.9-10.4 QD TYR 70 - HZ PHE 45 far 0 41 0 - 7.5-11.3 H MET 68 - QE PHE 43 far 0 91 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (7.00, 7.00, 129.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 QE PHE 43 + QE PHE 43 OK 98 98 - 100 HZ PHE 45 + HZ PHE 45 OK 61 61 - 100 Peak 4604 from cnoeabs.peaks (4.32, 7.08, 133.19 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 2.1-3.7 3.1=100 HA ILE 56 - QD TYR 70 far 0 95 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (3.15, 7.08, 133.19 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.7 2.6=100 HA LEU 79 - QD TYR 70 far 7 73 10 - 4.7-8.2 HA LEU 39 - QD TYR 70 far 5 99 5 - 5.1-9.7 HA VAL 80 - QD TYR 70 far 0 95 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 4606 from cnoeabs.peaks (2.73, 7.08, 133.19 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.8 2.6=100 HB3 GLU 120 + QD TYR 70 OK 96 100 100 96 2.2-6.0 2065/2.6=42, 2055/3.1=39...(16) HB2 PHE 38 + QD TYR 70 OK 87 100 90 96 4.2-9.8 1.8/8109=50, 9810=36...(15) HB3 CYS 121 + QD TYR 70 OK 27 85 45 72 5.7-10.7 ~11386=68, ~8486=9 HG3 MET 113 - QD TYR 70 lone 5 83 35 18 6.3-11.6 9327/4693=10, 10255/9933=6 HB3 MET 46 - QD TYR 70 far 5 99 5 - 7.1-12.7 HB2 ASN 96 - QD TYR 70 far 5 98 5 - 7.7-16.3 HE2 LYS 76 - QD TYR 70 far 0 60 0 - 9.0-12.7 HB3 ASP 40 - QD TYR 70 far 0 71 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (7.08, 7.08, 133.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 4608 from cnoeabs.peaks (6.70, 7.08, 133.19 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 43 - QD TYR 70 far 0 97 0 - 7.8-12.7 QE TYR 27 - QD TYR 70 far 0 97 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (7.08, 6.70, 117.94 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 H MET 68 - QE TYR 70 poor 19 96 20 - 4.2-9.9 QE PHE 67 - QE TYR 70 poor 14 73 70 28 3.3-9.2 ~5596=8, ~4596=6...(7) Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (6.70, 6.70, 117.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 4611 from cnoeabs.peaks (4.17, 7.48, 128.32 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.0-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (3.30, 7.48, 128.32 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.6-3.7 3.9=100 HD3 ARG 109 + HD1 TRP 88 OK 42 99 45 94 2.0-8.1 10009/4701=38, ~8920=38...(12) Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (3.07, 7.48, 128.32 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.8 3.9=100 HE3 LYS 86 - HD1 TRP 88 poor 17 98 75 23 5.5-7.2 6.3/4747=14, 4.9/11461=7 HE2 LYS 86 - HD1 TRP 88 poor 10 99 45 23 5.2-8.0 6.3/4747=14, 4.9/11461=7 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (7.48, 7.48, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 4619 from cnoeabs.peaks (7.48, 7.20, 120.15 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HD1 TRP 88 + HE3 TRP 88 OK 100 100 100 100 5.1-5.1 5.1=100 H TYR 70 + HE3 TRP 88 OK 42 98 90 48 6.4-8.6 9923/9880=31...(7) HE22 GLN 62 - HE3 TRP 17 poor 13 38 35 - 5.1-17.7 HE22 GLN 25 - HE3 TRP 17 poor 6 29 20 - 2.9-17.7 Violated in 0 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (7.20, 7.20, 120.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + HE3 TRP 88 OK 100 100 - 100 HE3 TRP 17 + HE3 TRP 17 OK 30 30 - 100 Peak 4621 from cnoeabs.peaks (6.53, 7.20, 120.15 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 22 - HE3 TRP 17 far 1 23 5 - 6.0-21.7 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (6.53, 6.53, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ3 TRP 88 OK 100 100 - 100 Peak 4628 from cnoeabs.peaks (6.43, 6.53, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ3 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (6.82, 6.82, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ2 TRP 88 + HZ2 TRP 88 OK 99 99 - 100 Peak 4633 from cnoeabs.peaks (6.43, 6.82, 113.40 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: * HH2 TRP 88 + HZ2 TRP 88 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (6.53, 6.43, 122.14 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (6.82, 6.43, 122.14 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HD21 ASN 96 - HH2 TRP 88 far 5 90 5 - 5.5-20.2 H LYS 76 - HH2 TRP 88 far 0 60 0 - 8.0-9.6 QD PHE 67 - HH2 TRP 88 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 4639 from cnoeabs.peaks (3.96, 7.13, 131.28 ppm; 4.70 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 95 95 100 100 1.9-3.4 3.7=100 HB3 SER 103 + QD PHE 106 OK 95 95 100 100 1.9-4.5 10145/2.5=81...(19) HA LYS 86 - QD PHE 106 poor 17 56 30 - 3.8-10.0 HD3 PRO 129 - QE PHE 45 far 6 60 10 - 5.8-9.5 HA3 GLY 143 - QD PHE 106 far 4 89 5 - 5.4-15.6 HA2 GLY 143 - QD PHE 106 far 0 58 0 - 6.3-14.5 HA LYS 48 - QE PHE 45 far 0 74 0 - 6.7-8.9 HA ALA 60 - QD PHE 106 far 0 95 0 - 7.8-13.4 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (2.95, 7.13, 131.28 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.96: * HB2 PHE 106 + QD PHE 106 OK 96 96 100 100 2.3-2.5 2.5=100 HE2 LYS 48 - QE PHE 45 far 11 77 15 - 4.0-9.0 HE3 LYS 48 - QE PHE 45 far 11 75 15 - 4.9-8.7 HB2 TYR 115 - QE PHE 45 far 0 77 0 - 7.5-10.1 HB2 HIS 14 - QD PHE 106 far 0 58 0 - 8.9-23.1 HB3 ASN 130 - QE PHE 45 far 0 63 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (3.12, 7.13, 131.28 ppm; 4.70 A): 5 out of 9 assignments used, quality = 1.00: * HB3 PHE 106 + QD PHE 106 OK 96 96 100 100 2.3-2.8 2.5=100 HA ALA 105 + QD PHE 106 OK 85 86 100 99 4.8-6.1 3.6/7241=64...(9) HD2 ARG 145 + QD PHE 106 OK 40 93 55 78 3.1-18.3 3.4/10385=50...(24) HD3 ARG 145 + QD PHE 106 OK 37 94 50 78 4.0-19.1 3.4/10385=50...(23) HD2 ARG 109 + QD PHE 106 OK 23 91 40 63 5.2-8.4 3.0/10732=16...(17) HA LEU 39 - QE PHE 45 far 0 58 0 - 6.8-10.7 HB2 TYR 70 - QE PHE 45 far 0 47 0 - 7.2-12.5 HB3 ASN 96 - QD PHE 106 far 0 89 0 - 7.9-17.3 HB3 HIS 10 - QD PHE 106 far 0 68 0 - 9.1-29.0 Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (7.13, 7.13, 131.28 ppm; diagonal): 2 out of 2 assignments used, quality = 0.98: * QD PHE 106 + QD PHE 106 OK 93 93 - 100 QE PHE 45 + QE PHE 45 OK 73 73 - 100 Peak 4643 from cnoeabs.peaks (7.28, 7.13, 131.28 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.96: * QE PHE 106 + QD PHE 106 OK 96 96 100 100 2.2-2.2 2.2=100 QD TYR 115 - QE PHE 45 far 0 47 0 - 7.7-10.3 QD TYR 115 - QD PHE 106 far 0 63 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 4645 from cnoeabs.peaks (7.13, 7.28, 131.44 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 106 + QE PHE 106 OK 98 98 100 100 2.2-2.2 2.2=100 QE TYR 115 - QE PHE 106 far 0 59 0 - 6.6-15.6 Violated in 0 structures by 0.00 A. Peak 4646 from cnoeabs.peaks (7.28, 7.28, 131.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QE PHE 106 OK 100 100 - 100 Peak 4648 from cnoeabs.peaks (7.13, 7.25, 129.68 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.91: * QD PHE 106 + HZ PHE 106 OK 91 91 100 100 3.8-3.8 3.8=100 QE TYR 115 - HZ PHE 106 far 0 52 0 - 7.6-18.4 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (7.28, 7.25, 129.68 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.94: * QE PHE 106 + HZ PHE 106 OK 94 94 100 100 2.2-2.2 2.2=100 QD TYR 115 - HZ PHE 106 far 0 62 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (7.25, 7.25, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 106 + HZ PHE 106 OK 94 94 - 100 Peak 4651 from cnoeabs.peaks (3.91, 6.93, 133.83 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 2.0-3.6 3.7=100 HA MET 46 - QD TYR 112 far 10 97 10 - 7.9-10.7 HA LYS 86 - QD TYR 112 far 4 78 5 - 8.1-10.4 HD3 PRO 98 - QD TYR 112 far 0 94 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (3.25, 6.93, 133.83 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 4653 from cnoeabs.peaks (3.41, 6.93, 133.83 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 112 + QD TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 HA THR 74 - QD TYR 112 far 0 98 0 - 6.6-9.6 HD2 PRO 98 - QD TYR 112 far 0 93 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 4655 from cnoeabs.peaks (6.80, 6.93, 133.83 ppm; 5.19 A): 2 out of 6 assignments used, quality = 0.98: * QE TYR 112 + QD TYR 112 OK 94 94 100 100 2.2-2.2 2.2=100 HZ2 TRP 88 + QD TYR 112 OK 60 63 100 96 2.3-4.8 9886/8459=35, ~10561=34...(14) HD21 ASN 96 - QD TYR 112 far 10 99 10 - 5.6-18.0 QD PHE 67 - QD TYR 112 far 0 71 0 - 7.6-9.4 H LYS 76 - QD TYR 112 far 0 100 0 - 7.9-10.3 HE21 GLN 133 - QD TYR 112 far 0 96 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (6.93, 6.80, 118.25 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.84: * QD TYR 112 + QE TYR 112 OK 84 84 100 100 2.2-2.2 2.2=100 HD21 ASN 139 - QE TYR 112 far 0 67 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (6.80, 6.80, 118.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.75: * QE TYR 112 + QE TYR 112 OK 75 75 - 100 Peak 4658 from cnoeabs.peaks (4.50, 7.31, 132.50 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 2.1-3.1 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 8.3-10.5 HA HIS 14 - QD TYR 115 far 0 78 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (2.95, 7.31, 132.50 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 TYR 27 - QD TYR 115 far 0 83 0 - 6.6-14.4 HB2 HIS 14 - QD TYR 115 far 0 73 0 - 8.5-19.8 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 5.15 A): 3 out of 4 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 HB3 MET 46 + QD TYR 115 OK 48 57 85 99 4.6-7.2 4.2/8170=77, 3.0/4725=53...(17) HB2 PHE 43 + QD TYR 115 OK 20 100 25 81 6.0-8.2 8241/8236=26...(11) HB3 ASP 16 - QD TYR 115 far 0 99 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (7.16, 7.31, 132.50 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 - QD TYR 115 far 0 97 0 - 6.3-8.7 QD PHE 106 - QD TYR 115 far 0 85 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (7.31, 7.16, 118.50 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 106 - QE TYR 115 far 0 73 0 - 6.6-15.6 H PHE 67 - QE TYR 115 far 0 91 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (7.16, 7.16, 118.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 4665 from cnoeabs.peaks (4.75, 7.15, 132.91 ppm; 6.16 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 117 + QD TYR 117 OK 99 99 100 100 1.6-3.7 3.7=100 HA LEU 116 + QD TYR 117 OK 79 80 100 99 3.0-6.3 3.6/7459=90...(12) HA THR 51 - QD TYR 117 poor 20 65 60 50 5.4-9.7 ~10462=26, 3.2/10648=19...(5) HA SER 127 - QD TYR 117 far 0 57 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (3.45, 7.15, 132.91 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.99: * HB2 TYR 117 + QD TYR 117 OK 99 99 100 100 2.3-2.8 2.7=100 HA LEU 42 - QD TYR 117 poor 20 98 20 - 5.3-10.8 HB3 PHE 45 - QD TYR 117 far 5 95 5 - 6.0-12.1 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (3.22, 7.15, 132.91 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.98: * HB3 TYR 117 + QD TYR 117 OK 98 98 100 100 2.3-2.8 2.7=100 HG3 MET 46 - QD TYR 117 poor 16 97 25 65 3.9-9.5 3.3/8171=32, ~1087=13...(8) HD2 ARG 140 - QD TYR 117 far 5 99 5 - 6.0-11.5 HD3 ARG 140 - QD TYR 117 far 5 97 5 - 6.6-12.8 HD3 ARG 124 - QD TYR 117 far 0 98 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (7.15, 7.15, 132.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD TYR 117 + QD TYR 117 OK 98 98 - 100 Peak 4669 from cnoeabs.peaks (6.56, 7.15, 132.91 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: * QE TYR 117 + QD TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (7.15, 6.56, 118.44 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.99: * QD TYR 117 + QE TYR 117 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 45 - QE TYR 117 poor 15 62 25 - 2.3-8.9 QE TYR 115 - QE TYR 117 far 0 97 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 4672 from cnoeabs.peaks (3.08, 6.32, 132.38 ppm; 6.37 A): 2 out of 5 assignments used, quality = 1.00: * HA TYR 119 + QD TYR 119 OK 100 100 100 100 1.8-3.6 3.7=100 HD3 ARG 49 + QD TYR 119 OK 84 100 100 84 2.7-7.7 10667/4753=59...(5) HE3 LYS 34 - QD TYR 119 far 11 73 15 - 7.0-19.9 HE2 LYS 34 - QD TYR 119 far 3 62 5 - 6.3-19.5 HA2 GLY 78 - QD TYR 119 far 0 100 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 4673 from cnoeabs.peaks (2.88, 6.32, 132.38 ppm; 6.05 A): 1 out of 4 assignments used, quality = 0.94: * HB2 TYR 119 + QD TYR 119 OK 94 94 100 100 2.3-2.8 2.7=100 HB2 CYS 121 - QD TYR 119 poor 17 91 60 31 6.2-8.4 7479/5.0=22, 3982/3.7=10 HD2 ARG 35 - QD TYR 119 far 3 60 5 - 7.5-16.3 HB3 ASP 32 - QD TYR 119 far 0 99 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (2.78, 6.32, 132.38 ppm; 4.92 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 119 + QD TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 HB3 ASP 41 + QD TYR 119 OK 33 88 75 50 4.2-7.7 10747/2.2=29...(5) HB2 ASP 41 - QD TYR 119 poor 19 97 40 49 5.2-8.6 ~10747=29, ~9431=15...(4) HB3 ASP 40 - QD TYR 119 far 0 62 0 - 7.8-10.8 HE2 LYS 114 - QD TYR 119 far 0 75 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (6.32, 6.32, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 4676 from cnoeabs.peaks (6.24, 6.32, 132.38 ppm; 3.74 A): 3 out of 3 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 38 + QD TYR 119 OK 37 62 85 70 1.9-6.7 4767/10735=13...(15) HZ PHE 38 + QD TYR 119 OK 31 86 50 72 2.3-8.0 9400/11087=24...(12) Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (6.32, 6.24, 117.38 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4678 from cnoeabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 4683 from cnoeabs.peaks (9.97, 7.06, 125.96 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 17 + HD1 TRP 17 OK 93 93 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4684 from cnoeabs.peaks (3.67, 6.77, 121.48 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 12 - HZ3 TRP 17 poor 13 65 20 - 3.1-11.7 HA THR 92 - HZ3 TRP 17 far 8 81 10 - 7.7-26.1 Violated in 18 structures by 2.42 A. Peak 4685 from cnoeabs.peaks (5.00, 7.00, 124.28 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HG1 THR 92 - HH2 TRP 17 far 0 76 0 - 9.4-24.0 Violated in 20 structures by 9.03 A. Peak 4686 from cnoeabs.peaks (2.17, 6.77, 121.48 ppm; 5.16 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 25 - HZ3 TRP 17 far 5 100 5 - 3.8-19.4 HG LEU 29 - HZ3 TRP 17 far 5 93 5 - 6.0-25.8 HB3 PRO 57 - HZ3 TRP 17 far 0 96 0 - 9.7-21.3 Violated in 19 structures by 6.83 A. Peak 4687 from cnoeabs.peaks (9.97, 7.28, 114.28 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 17 + HZ2 TRP 17 OK 98 98 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (9.96, 7.00, 124.28 ppm; 5.85 A): 1 out of 1 assignment used, quality = 0.76: HE1 TRP 17 + HH2 TRP 17 OK 76 76 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (8.54, 7.21, 132.28 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.94: H MET 46 + QD PHE 45 OK 89 89 100 100 2.0-4.7 4.8=100 H LYS 48 + QD PHE 45 OK 45 50 100 88 4.5-5.7 6431/3.1=44...(10) H CYS 121 - QD PHE 45 far 9 87 10 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (8.78, 7.21, 132.28 ppm; 5.74 A): 2 out of 2 assignments used, quality = 0.93: H PHE 43 + QD PHE 45 OK 80 81 100 100 4.6-7.0 6329/8161=71...(12) H PHE 45 + QD PHE 45 OK 62 62 100 100 2.4-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (3.29, 6.82, 131.00 ppm; 5.68 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 124 - QD PHE 67 lone 8 96 70 12 3.6-10.2 3.0/10731=11 Violated in 13 structures by 1.30 A. Peak 4692 from cnoeabs.peaks (1.73, 7.08, 133.19 ppm; 5.45 A): 1 out of 7 assignments used, quality = 0.58: HG LEU 66 + QD TYR 70 OK 58 97 65 93 4.2-9.6 11466/10556=44...(14) HG LEU 95 - QD TYR 70 far 11 73 15 - 6.3-11.5 HB2 GLU 81 - QD TYR 70 far 0 100 0 - 8.1-11.6 HB3 ARG 109 - QD TYR 70 far 0 95 0 - 8.2-13.7 HB3 GLU 81 - QD TYR 70 far 0 99 0 - 9.4-12.9 HB ILE 83 - QD TYR 70 far 0 87 0 - 9.5-12.8 HD2 LYS 36 - QD TYR 70 far 0 100 0 - 9.6-16.8 Violated in 16 structures by 1.24 A. Peak 4693 from cnoeabs.peaks (0.60, 7.08, 133.19 ppm; 5.75 A): 4 out of 6 assignments used, quality = 0.99: QD2 LEU 79 + QD TYR 70 OK 81 90 100 90 2.3-6.6 ~8480=28, 2.1/9933=22...(17) QG1 VAL 71 + QD TYR 70 OK 81 81 100 100 4.1-6.5 ~8504=73, ~8505=68...(18) QD1 LEU 66 + QD TYR 70 OK 64 65 100 98 3.2-6.8 2.1/4692=85, 9906/4.4=33...(14) QD1 ILE 56 + QD TYR 70 OK 50 99 70 72 4.9-9.8 10595/10556=55...(9) QD1 LEU 132 - QD TYR 70 lone 5 90 30 19 5.6-9.0 ~9573=8, 10420/9933=6...(4) QD2 LEU 64 - QD TYR 70 lone 1 63 45 5 5.1-8.7 9847/6644=4 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (3.15, 6.70, 117.94 ppm; 5.28 A): 2 out of 3 assignments used, quality = 0.99: HB2 TYR 70 + QE TYR 70 OK 99 99 100 100 4.4-4.5 4.5=100 HA LEU 39 + QE TYR 70 OK 25 94 40 66 4.6-11.1 3.8/4813=46, 4.9/8486=15...(5) HA VAL 80 - QE TYR 70 far 4 83 5 - 6.6-13.6 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (4.15, 6.70, 117.94 ppm; 6.80 A): 3 out of 8 assignments used, quality = 0.85: HA PHE 38 + QE TYR 70 OK 59 80 85 86 5.1-11.6 ~8109=44, ~9810=39...(7) HA GLU 120 + QE TYR 70 OK 48 92 100 53 1.8-6.4 4007/4.5=19, ~4606=18...(4) HG1 THR 74 + QE TYR 70 OK 32 78 90 45 2.6-10.0 8509/4698=23, ~9933=18...(4) HA LEU 64 - QE TYR 70 far 11 76 15 - 7.6-14.0 HA3 GLY 125 - QE TYR 70 lone 7 99 75 9 3.9-12.3 4048/11386=7 HA LEU 126 - QE TYR 70 lone 1 100 60 2 4.4-11.5 HA GLU 131 - QE TYR 70 far 0 100 0 - 9.1-17.6 HA TRP 88 - QE TYR 70 far 0 78 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (4.26, 7.08, 133.19 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 118 - QD TYR 70 far 8 78 10 - 4.7-9.7 HA3 GLY 78 - QD TYR 70 far 4 81 5 - 5.3-10.0 HA LEU 95 - QD TYR 70 far 0 95 0 - 6.4-13.4 HB THR 92 - QD TYR 70 far 0 92 0 - 9.5-13.4 Violated in 20 structures by 2.14 A. Peak 4697 from cnoeabs.peaks (4.38, 7.08, 133.19 ppm; 4.78 A): 0 out of 5 assignments used, quality = 0.00: HA ASP 65 - QD TYR 70 far 0 65 0 - 6.7-10.9 HA ASN 96 - QD TYR 70 far 0 100 0 - 8.4-15.6 HA PRO 33 - QD TYR 70 far 0 60 0 - 9.1-15.4 HA ASP 30 - QD TYR 70 far 0 99 0 - 9.5-18.3 HA3 GLY 77 - QD TYR 70 far 0 65 0 - 9.9-12.5 Violated in 20 structures by 2.68 A. Peak 4698 from cnoeabs.peaks (0.58, 6.70, 117.94 ppm; 5.49 A): 2 out of 5 assignments used, quality = 0.88: QG1 VAL 71 + QE TYR 70 OK 69 100 80 87 3.8-8.3 9907/6.3=41, 8527/2.2=36...(7) QD1 LEU 66 + QE TYR 70 OK 62 99 70 90 1.5-8.5 ~4692=58, 9906/6.3=41...(8) QD1 LEU 132 - QE TYR 70 far 15 100 15 - 4.4-10.8 QD1 ILE 56 - QE TYR 70 poor 6 93 30 20 3.8-11.0 4693/2.2=9...(4) QD1 ILE 58 - QE TYR 70 far 0 71 0 - 9.1-15.6 Violated in 3 structures by 0.06 A. Peak 4699 from cnoeabs.peaks (9.53, 7.48, 128.32 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 88 + HD1 TRP 88 OK 96 96 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4700 from cnoeabs.peaks (1.11, 7.48, 128.32 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 105 + HD1 TRP 88 OK 99 99 100 100 1.6-3.6 9210=88, 8922/2.6=67...(14) Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (0.67, 7.48, 128.32 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HD1 TRP 88 OK 100 100 100 100 4.3-6.1 10024/2.6=96, ~8921=82...(15) Violated in 2 structures by 0.02 A. Peak 4702 from cnoeabs.peaks (3.60, 6.82, 113.40 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.85: HA ARG 109 + HZ2 TRP 88 OK 85 85 100 100 1.3-3.0 9267=79, 9268/2.5=65...(26) Violated in 0 structures by 0.00 A. Peak 4703 from cnoeabs.peaks (3.60, 6.43, 122.14 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 109 + HH2 TRP 88 OK 96 96 100 100 2.1-4.9 9268=92, 9267/2.5=86...(21) Violated in 0 structures by 0.00 A. Peak 4704 from cnoeabs.peaks (9.53, 6.82, 113.40 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 88 + HZ2 TRP 88 OK 98 98 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4705 from cnoeabs.peaks (1.33, 6.82, 113.40 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.94: HG LEU 79 + HZ2 TRP 88 OK 77 81 95 100 3.7-7.1 2.1/8720=90, 2.1/8718=77...(17) HG12 ILE 83 + HZ2 TRP 88 OK 74 74 100 100 2.5-3.5 2.1/10039=95...(25) HG LEU 87 - HZ2 TRP 88 far 0 64 0 - 7.6-10.7 HD3 LYS 76 - HZ2 TRP 88 far 0 87 0 - 7.6-11.8 HG2 LYS 85 - HZ2 TRP 88 far 0 98 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (0.77, 6.82, 113.40 ppm; 4.08 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 97 97 100 100 2.1-4.5 8720=87, 8721/2.5=78...(28) QG2 VAL 73 + HZ2 TRP 88 OK 85 87 100 98 2.8-5.0 8556/2.5=58, 8555/4.3=40...(21) QD1 ILE 136 + HZ2 TRP 88 OK 44 89 60 82 3.4-7.0 10466/10188=35...(16) QD1 LEU 108 - HZ2 TRP 88 poor 20 66 30 - 3.3-6.8 QD2 LEU 95 - HZ2 TRP 88 far 0 99 0 - 5.7-11.6 QG1 VAL 80 - HZ2 TRP 88 far 0 71 0 - 6.6-7.7 QG2 THR 74 - HZ2 TRP 88 far 0 95 0 - 7.4-10.2 QD2 LEU 72 - HZ2 TRP 88 far 0 95 0 - 7.8-10.8 QD2 LEU 126 - HZ2 TRP 88 far 0 85 0 - 8.7-12.8 QD1 LEU 72 - HZ2 TRP 88 far 0 90 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (0.76, 6.43, 122.14 ppm; 4.21 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 99 99 100 100 1.8-3.4 8556=99, 8555/2.4=77...(17) QD1 LEU 79 + HH2 TRP 88 OK 83 83 100 100 1.6-4.8 8721=73, 9977/2.5=62...(23) QD1 LEU 108 + HH2 TRP 88 OK 40 92 45 97 3.8-6.4 9916/2.4=58, 9959/4.3=45...(17) QD1 ILE 136 - HH2 TRP 88 poor 13 100 25 53 4.2-7.3 9668/10739=30...(4) QD2 LEU 95 - HH2 TRP 88 poor 6 90 25 25 4.4-10.6 2143/9888=11, 9935/2.4=6...(6) QG2 THR 74 - HH2 TRP 88 far 0 78 0 - 5.8-8.7 QD2 LEU 72 - HH2 TRP 88 far 0 100 0 - 6.1-9.3 QD2 LEU 126 - HH2 TRP 88 far 0 60 0 - 7.1-11.5 QD1 LEU 72 - HH2 TRP 88 far 0 100 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (1.13, 6.53, 121.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 105 + HZ3 TRP 88 OK 96 96 100 100 6.4-7.5 10208/2.5=92...(10) QG2 THR 92 + HZ3 TRP 88 OK 71 73 100 97 4.4-6.0 10086/2.5=59...(10) HG LEU 64 - HZ3 TRP 88 lone 17 99 90 19 6.3-11.8 1834/10547=15, 4781/2.5=2 Violated in 0 structures by 0.00 A. Peak 4709 from cnoeabs.peaks (1.84, 6.93, 133.83 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.90: HG LEU 69 + QD TYR 112 OK 90 90 100 100 1.5-4.8 2.1/8457=97, 2.1/8459=94...(21) HB3 LEU 126 - QD TYR 112 far 0 100 0 - 6.9-11.5 HB3 MET 68 - QD TYR 112 far 0 83 0 - 7.2-10.0 HB3 LYS 76 - QD TYR 112 far 0 93 0 - 8.1-10.9 HB VAL 80 - QD TYR 112 far 0 68 0 - 8.2-10.3 HB3 LYS 85 - QD TYR 112 far 0 87 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (1.14, 6.93, 133.83 ppm; 4.94 A): 2 out of 7 assignments used, quality = 0.70: QD1 LEU 69 + QD TYR 112 OK 60 60 100 100 1.8-5.2 2.1/8459=96, 2.1/4709=78...(21) HG LEU 64 + QD TYR 112 OK 25 100 40 62 4.4-8.7 2.1/4713=28, ~8370=25...(8) HB2 LEU 72 - QD TYR 112 poor 15 60 25 - 5.6-8.8 QG2 THR 92 - QD TYR 112 lone 3 89 25 13 5.7-8.2 9028/8553=8, 9028/9307=3 QB ALA 105 - QD TYR 112 far 0 85 0 - 6.8-8.8 HG2 LYS 76 - QD TYR 112 far 0 65 0 - 7.4-10.1 HD2 LYS 123 - QD TYR 112 far 0 89 0 - 9.4-13.6 Violated in 1 structures by 0.01 A. Peak 4711 from cnoeabs.peaks (0.98, 6.93, 133.83 ppm; 4.06 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 99 99 100 100 1.7-4.5 9398=91, 9397/2.2=69...(27) QD2 LEU 69 + QD TYR 112 OK 68 68 100 100 1.5-4.4 2.1/8457=84, 8459=55...(19) QD2 LEU 116 + QD TYR 112 OK 63 71 90 100 3.8-5.7 2.1/9398=73, ~9397=44...(21) QD1 LEU 29 - QD TYR 112 far 0 78 0 - 6.0-10.8 HG12 ILE 136 - QD TYR 112 far 0 99 0 - 6.3-8.1 QG2 THR 51 - QD TYR 112 far 0 73 0 - 6.5-8.3 HB2 LEU 39 - QD TYR 112 far 0 100 0 - 8.5-12.5 HG3 ARG 35 - QD TYR 112 far 0 76 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (0.77, 6.93, 133.83 ppm; 4.33 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 96 96 100 100 1.8-3.8 8553=81, 2.1/8551=78...(23) QD1 LEU 79 + QD TYR 112 OK 92 92 100 100 1.8-4.9 2.1/8717=86, 9978=85...(28) QD1 ILE 136 + QD TYR 112 OK 47 97 60 81 4.4-6.8 10466/10248=49...(11) QG2 THR 74 + QD TYR 112 OK 24 89 40 69 4.8-9.4 9948/8551=24...(11) QD2 LEU 95 + QD TYR 112 OK 22 96 40 57 4.1-8.4 2143/8457=15...(13) QD1 LEU 108 - QD TYR 112 poor 18 83 40 55 3.4-6.7 2.1/8553=19...(9) QD2 LEU 72 - QD TYR 112 far 15 100 15 - 4.6-8.4 QD2 LEU 126 - QD TYR 112 far 0 73 0 - 6.0-10.1 QD1 LEU 72 - QD TYR 112 far 0 98 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (0.62, 6.93, 133.83 ppm; 4.29 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + QD TYR 112 OK 100 100 100 100 2.0-4.1 8717=95, 2.1/9978=78...(27) QD2 LEU 64 + QD TYR 112 OK 63 94 70 95 2.6-6.5 8478/8459=65...(10) QD1 LEU 126 + QD TYR 112 OK 32 85 60 62 3.9-9.0 10249/8551=39...(9) QD1 ILE 56 - QD TYR 112 far 8 80 10 - 4.8-9.1 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (8.13, 7.31, 132.50 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H TYR 115 + QD TYR 115 OK 100 100 100 100 1.4-3.5 4.5=100 H THR 107 - QD TYR 115 far 0 68 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (4.63, 7.16, 118.50 ppm; 5.30 A): 2 out of 5 assignments used, quality = 0.98: HA GLN 111 + QE TYR 115 OK 96 96 100 100 1.8-5.1 10179=94, 10178/2.2=88...(19) HG1 THR 110 + QE TYR 115 OK 46 96 50 97 5.3-9.5 ~9278=64, ~9278=32...(13) HA ASP 16 - QE TYR 115 far 0 99 0 - 6.9-18.3 HA HIS 10 - QE TYR 115 far 0 84 0 - 7.9-22.9 HA ASN 139 - QE TYR 115 far 0 86 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 4716 from cnoeabs.peaks (3.32, 7.16, 118.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.96: HD3 PRO 57 + QE TYR 115 OK 82 82 100 100 1.6-3.0 2.3/10590=99...(18) HD2 PRO 57 + QE TYR 115 OK 75 75 100 100 1.9-4.4 2.3/10590=99...(16) HD3 ARG 109 - QE TYR 115 far 5 91 5 - 7.6-13.0 HB3 PHE 38 - QE TYR 115 far 0 100 0 - 9.0-14.2 HB3 TRP 17 - QE TYR 115 far 0 65 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (2.76, 7.16, 118.50 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.1-6.0 3.0/9341=100...(22) HG3 GLN 111 + QE TYR 115 OK 89 90 100 99 1.7-6.3 3.9/10179=91...(10) HB3 PHE 43 + QE TYR 115 OK 47 86 75 73 7.0-8.8 10932/9356=31, ~5660=25...(8) HB2 ASN 54 + QE TYR 115 OK 37 93 95 42 3.5-8.6 10932/9356=27...(4) HG3 MET 113 - QE TYR 115 poor 19 91 25 82 6.7-9.9 1.8/11595=31...(9) HB2 ASN 96 - QE TYR 115 poor 14 68 20 - 6.5-17.3 HB3 TYR 119 - QE TYR 115 far 0 86 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (1.75, 7.16, 118.50 ppm; 5.09 A): 1 out of 10 assignments used, quality = 0.59: HG2 PRO 57 + QE TYR 115 OK 59 60 100 100 2.4-4.1 2.3/10421=74...(13) HB3 ARG 55 - QE TYR 115 poor 16 82 55 35 4.5-8.5 8249/4722=15...(5) HB3 ARG 144 - QE TYR 115 far 4 70 5 - 6.2-19.4 HB2 PRO 12 - QE TYR 115 far 0 99 0 - 7.4-18.9 HB3 MET 59 - QE TYR 115 far 0 75 0 - 7.5-10.2 HG LEU 39 - QE TYR 115 far 0 86 0 - 7.9-11.1 HB3 ARG 35 - QE TYR 115 far 0 94 0 - 8.1-14.5 HG3 ARG 140 - QE TYR 115 far 0 91 0 - 8.6-13.4 HG LEU 95 - QE TYR 115 far 0 100 0 - 8.9-12.9 HB2 ARG 49 - QE TYR 115 far 0 93 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 5.14 A): 3 out of 10 assignments used, quality = 1.00: HB2 PRO 57 + QE TYR 115 OK 95 95 100 100 3.7-5.4 10421=93, 2.3/10590=74...(11) HB2 LYS 114 + QE TYR 115 OK 94 94 100 100 1.9-4.8 1.8/10261=89...(33) HB3 LEU 64 + QE TYR 115 OK 23 80 30 98 5.7-8.5 3.1/9884=71, ~9883=48...(14) HD2 LYS 24 - QE TYR 115 far 5 98 5 - 4.7-17.5 HB2 LEU 95 - QE TYR 115 far 0 62 0 - 6.9-13.7 HG3 ARG 144 - QE TYR 115 far 0 80 0 - 7.0-18.9 HG2 ARG 140 - QE TYR 115 far 0 88 0 - 7.2-13.6 HB3 LEU 26 - QE TYR 115 far 0 100 0 - 7.3-13.1 HG13 ILE 136 - QE TYR 115 far 0 90 0 - 7.9-12.0 HG3 ARG 49 - QE TYR 115 far 0 75 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (1.41, 7.16, 118.50 ppm; 4.17 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.1-4.6 9342=90, 1.8/9341=76...(27) HB3 LYS 114 + QE TYR 115 OK 70 70 100 100 2.0-4.9 3.6/9341=53, 3.6/9342=52...(29) HG LEU 116 - QE TYR 115 far 14 95 15 - 5.2-6.8 HG2 LYS 24 - QE TYR 115 far 5 100 5 - 3.2-17.4 HG2 ARG 49 - QE TYR 115 far 0 62 0 - 8.5-12.1 HB2 ARG 35 - QE TYR 115 far 0 97 0 - 9.2-15.4 HG2 LYS 36 - QE TYR 115 far 0 100 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.36 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 110 + QE TYR 115 OK 93 98 95 100 1.8-6.4 9278/2.2=85...(18) HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 2.8-4.9 2.9/9341=66, 2.9/9342=65...(29) QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 3.0-4.9 2.1/8237=93, 9808=87...(24) HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (0.88, 7.16, 118.50 ppm; 3.78 A): 2 out of 10 assignments used, quality = 0.96: QG1 VAL 53 + QE TYR 115 OK 80 80 100 100 1.8-4.2 9835=72, 2.1/9808=71...(22) QG2 ILE 56 + QE TYR 115 OK 78 84 100 92 2.0-5.0 9892/9903=23, 10431=23...(17) QD1 LEU 64 - QE TYR 115 far 11 70 15 - 3.9-7.7 QG1 VAL 63 - QE TYR 115 far 4 78 5 - 4.7-9.5 QG2 ILE 136 - QE TYR 115 far 0 100 0 - 5.6-10.0 QD1 LEU 97 - QE TYR 115 far 0 100 0 - 6.6-12.8 HB3 LEU 42 - QE TYR 115 far 0 90 0 - 7.2-11.0 QD1 ILE 101 - QE TYR 115 far 0 100 0 - 7.6-11.1 QG2 ILE 101 - QE TYR 115 far 0 100 0 - 8.7-12.3 QG2 ILE 83 - QE TYR 115 far 0 60 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (0.58, 7.16, 118.50 ppm; 5.08 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 66 + QE TYR 115 OK 100 100 100 100 2.5-4.6 9903=100, 2.1/11522=74...(26) QD1 ILE 56 + QE TYR 115 OK 85 88 100 97 2.3-6.3 3.1/10431=50...(17) QD1 ILE 58 - QE TYR 115 poor 12 78 35 45 5.1-7.8 10135/10431=25...(4) QG2 ILE 58 - QE TYR 115 far 0 100 0 - 7.2-9.5 QD1 LEU 132 - QE TYR 115 far 0 99 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (0.46, 7.16, 118.50 ppm; 6.39 A): 1 out of 1 assignment used, quality = 0.86: HG2 LYS 114 + QE TYR 115 OK 86 86 100 100 2.9-5.1 2.9/9341=99...(30) Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (2.38, 7.31, 132.50 ppm; 6.03 A): 1 out of 7 assignments used, quality = 1.00: HG2 MET 46 + QD TYR 115 OK 100 100 100 100 4.3-6.1 3.3/8170=98...(23) HG3 GLN 25 - QD TYR 115 far 14 92 15 - 4.9-15.9 HB2 GLN 47 - QD TYR 115 poor 13 63 20 - 6.2-9.1 HG2 GLN 25 - QD TYR 115 far 10 100 10 - 6.5-14.8 HG3 MET 59 - QD TYR 115 far 0 100 0 - 8.0-11.6 HG2 MET 59 - QD TYR 115 far 0 100 0 - 8.4-11.8 HG3 MET 11 - QD TYR 115 far 0 97 0 - 9.3-22.6 Violated in 1 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (1.44, 7.31, 132.50 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 100 100 100 100 2.0-4.8 10260=100, 1.8/10258=88...(32) HB3 LEU 66 + QD TYR 115 OK 83 98 85 100 4.4-6.9 ~9903=44, ~9858=41...(29) HB3 LYS 123 - QD TYR 115 far 0 98 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 4727 from cnoeabs.peaks (1.04, 7.31, 132.50 ppm; 4.57 A): 5 out of 6 assignments used, quality = 1.00: QG2 THR 110 + QD TYR 115 OK 89 100 90 99 3.3-6.7 9278=74, 9290/10207=48...(17) HG3 LYS 114 + QD TYR 115 OK 89 89 100 100 2.3-5.1 10203=82, 2.9/10260=71...(38) QG2 VAL 53 + QD TYR 115 OK 87 87 100 100 1.8-3.6 2.1/9834=83, 8236=80...(30) QD2 LEU 116 + QD TYR 115 OK 59 60 100 99 3.0-5.6 ~10684=44, ~11096=32...(29) QD2 LEU 69 + QD TYR 115 OK 28 63 75 59 3.8-8.2 8478/9883=26...(13) HB2 LEU 116 - QD TYR 115 far 15 100 15 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (0.89, 7.31, 132.50 ppm; 4.51 A): 2 out of 9 assignments used, quality = 0.97: QG1 VAL 53 + QD TYR 115 OK 90 90 100 100 1.6-4.0 2.1/8236=91, 9834=85...(28) QG2 ILE 56 + QD TYR 115 OK 67 73 100 91 2.9-5.6 4722/2.2=43, 3.1/4729=31...(15) HB3 LEU 42 - QD TYR 115 poor 16 81 20 - 5.1-8.9 HB2 LEU 64 - QD TYR 115 poor 12 60 20 - 5.5-8.4 QG2 ILE 136 - QD TYR 115 far 5 99 5 - 5.0-9.6 QG1 VAL 63 - QD TYR 115 far 4 89 5 - 5.6-10.5 QD2 LEU 29 - QD TYR 115 far 0 71 0 - 7.6-11.6 QD1 LEU 97 - QD TYR 115 far 0 98 0 - 7.7-12.8 QD1 ILE 101 - QD TYR 115 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (0.59, 7.31, 132.50 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.99: QD1 ILE 56 + QD TYR 115 OK 95 100 100 95 1.8-5.7 9357/2.2=36, ~10431=29...(21) QD1 LEU 66 + QD TYR 115 OK 89 89 100 100 1.6-3.5 9368/7431=69...(28) QD2 LEU 79 - QD TYR 115 far 0 68 0 - 6.8-8.6 QD1 LEU 132 - QD TYR 115 far 0 99 0 - 7.3-9.7 QG2 ILE 58 - QD TYR 115 far 0 92 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (4.62, 6.56, 118.44 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.85: HA PRO 129 + QE TYR 117 OK 85 89 95 100 1.8-6.7 2.3/9530=83...(11) HG1 THR 110 - QE TYR 117 far 0 86 0 - 6.8-13.2 HA GLN 111 - QE TYR 117 far 0 86 0 - 8.8-11.6 HA ARG 124 - QE TYR 117 far 0 99 0 - 9.4-14.8 HA ASN 139 - QE TYR 117 far 0 70 0 - 9.9-17.9 Violated in 2 structures by 0.15 A. Peak 4731 from cnoeabs.peaks (0.61, 7.15, 132.91 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 79 + QD TYR 117 OK 93 93 100 100 3.0-5.1 8716=93, 9981/2.2=78...(13) QD1 LEU 132 + QD TYR 117 OK 80 80 100 100 3.4-5.7 2.1/9570=82, ~9571=64...(15) QD2 LEU 64 - QD TYR 117 far 0 70 0 - 9.0-10.2 QD1 ILE 56 - QD TYR 117 far 0 95 0 - 9.5-11.6 Violated in 1 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (0.37, 7.15, 132.91 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.60: QD2 LEU 132 + QD TYR 117 OK 60 60 100 100 1.5-3.9 4734/2.2=81...(20) HG3 LYS 123 - QD TYR 117 far 4 75 5 - 6.4-11.7 HG2 LYS 123 - QD TYR 117 far 0 60 0 - 7.1-12.4 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (0.58, 6.56, 118.44 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 132 + QE TYR 117 OK 78 97 80 100 3.4-7.4 2.1/9571=95...(11) QD1 LEU 66 - QE TYR 117 far 0 100 0 - 8.2-11.4 Violated in 5 structures by 0.41 A. Peak 4734 from cnoeabs.peaks (0.37, 6.56, 118.44 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.75: QD2 LEU 132 + QE TYR 117 OK 75 75 100 100 2.8-5.3 2.1/4733=75...(12) HG3 LYS 123 - QE TYR 117 far 13 88 15 - 4.7-13.6 Violated in 3 structures by 0.03 A. Peak 4735 from cnoeabs.peaks (3.44, 6.32, 132.38 ppm; 4.72 A): 3 out of 4 assignments used, quality = 0.99: HA LEU 42 + QD TYR 119 OK 98 98 100 100 3.0-4.7 8165=94, 8164/2.2=72...(12) HB3 PHE 45 + QD TYR 119 OK 62 75 85 96 2.4-8.3 2.4/4753=50, ~9818=40...(9) HB2 TYR 117 + QD TYR 119 OK 21 96 55 39 3.4-9.0 ~11099=14, ~11100=14...(5) HB3 TYR 112 - QD TYR 119 far 0 62 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (3.46, 6.24, 117.38 ppm; 5.32 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 42 + QE TYR 119 OK 94 94 100 100 2.9-5.5 8165/2.2=79, 8164=63...(10) HB3 PHE 45 + QE TYR 119 OK 89 100 90 99 1.6-10.1 11227/2.2=63, 11502=51...(9) HB2 TYR 117 - QE TYR 119 poor 19 97 20 - 2.3-11.1 Violated in 1 structures by 0.01 A. Peak 4737 from cnoeabs.peaks (0.50, 6.32, 132.38 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 42 + QD TYR 119 OK 80 80 100 100 1.7-4.4 9391/11087=77...(25) Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (2.67, 6.24, 117.38 ppm; 5.88 A): 1 out of 4 assignments used, quality = 0.63: HE3 LYS 123 + QE TYR 119 OK 63 68 95 97 2.4-11.1 3.8/9434=73, 9462=46...(7) HB3 TYR 115 - QE TYR 119 poor 14 83 30 58 4.2-11.2 10684/9396=31...(5) HB2 PHE 43 - QE TYR 119 far 0 90 0 - 7.4-9.2 HB2 ASP 32 - QE TYR 119 far 0 76 0 - 8.9-15.7 Violated in 3 structures by 0.37 A. Peak 4739 from cnoeabs.peaks (0.65, 6.96, 131.02 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 39 + QD PHE 38 OK 76 76 100 100 1.7-3.6 2.1/10757=88...(28) QD2 LEU 66 + QD PHE 38 OK 73 74 100 99 3.1-6.7 2.1/9904=43...(24) QD1 LEU 126 - QD PHE 38 far 9 95 10 - 6.9-11.7 QD2 LEU 64 - QD PHE 38 far 0 88 0 - 7.1-10.5 QD2 LEU 79 - QD PHE 38 far 0 62 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (0.97, 6.22, 128.90 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.49: QD1 LEU 116 + HZ PHE 38 OK 49 87 60 94 1.9-9.7 2.1/9400=48, 4766/2.2=32...(15) HB2 LEU 39 - HZ PHE 38 far 5 98 5 - 5.4-10.6 QD1 LEU 29 - HZ PHE 38 far 5 95 5 - 5.7-12.5 HG3 ARG 35 - HZ PHE 38 far 5 94 5 - 4.7-12.6 QG2 THR 51 - HZ PHE 38 far 0 93 0 - 8.0-15.2 Violated in 11 structures by 1.51 A. Peak 4741 from cnoeabs.peaks (0.30, 6.22, 128.90 ppm; 6.29 A): 1 out of 2 assignments used, quality = 0.79: QD2 LEU 42 + HZ PHE 38 OK 79 93 85 100 2.3-8.6 4767/2.2=81...(15) QD1 ILE 91 - HZ PHE 38 far 0 61 0 - 9.4-14.7 Violated in 5 structures by 0.30 A. Peak 4742 from cnoeabs.peaks (2.08, 6.99, 129.99 ppm; 6.40 A): 5 out of 14 assignments used, quality = 0.96: HB VAL 53 + QE PHE 43 OK 77 77 100 100 2.5-4.5 2.1/10632=99...(15) HB2 LEU 26 + QE PHE 43 OK 45 100 45 100 5.4-10.3 ~10883=83, 3.1/10881=54...(15) HA ARG 35 + QE PHE 43 OK 42 86 65 76 5.9-10.2 8100/4755=48, 9802=23...(12) HB2 LEU 26 + HZ PHE 67 OK 28 97 55 53 4.3-12.4 ~10550=45, 3.2/10550=10 HA ARG 35 + HZ PHE 67 OK 26 81 35 91 5.5-10.7 9778/3.8=64, 9776/2.2=47...(8) HB3 GLN 25 - QE PHE 43 far 12 82 15 - 5.1-12.9 HB3 LYS 36 - QE PHE 43 lone 8 91 50 17 5.0-10.7 8114/4755=14, 10614/5576=1 HB3 LYS 36 - HZ PHE 67 far 4 86 5 - 5.8-15.4 HB3 GLN 25 - HZ PHE 67 far 4 77 5 - 7.2-16.2 HG2 PRO 33 - HZ PHE 67 lone 1 67 70 3 4.7-16.2 HG3 PRO 33 - HZ PHE 67 lone 1 89 30 2 3.9-17.1 HB2 PRO 52 - QE PHE 43 far 0 79 0 - 8.1-9.8 HD2 ARG 49 - QE PHE 43 far 0 99 0 - 9.5-13.4 HG2 PRO 118 - QE PHE 43 far 0 96 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.03, 6.99, 129.99 ppm; 4.20 A): 2 out of 9 assignments used, quality = 0.87: QG2 VAL 53 + QE PHE 43 OK 72 72 100 100 1.8-3.7 2.1/10632=85, 9809=62...(18) QD2 LEU 116 + QE PHE 43 OK 54 75 95 77 1.8-5.7 9392/8163=26...(13) QD2 LEU 69 - QE PHE 43 far 8 77 10 - 5.2-9.5 HB2 LEU 116 - QE PHE 43 far 5 99 5 - 4.8-9.6 HG3 LYS 114 - QE PHE 43 far 0 75 0 - 5.8-10.0 QD2 LEU 116 - HZ PHE 67 far 0 70 0 - 7.7-12.6 QG2 THR 110 - QE PHE 43 far 0 100 0 - 7.7-11.2 QD2 LEU 69 - HZ PHE 67 far 0 72 0 - 9.4-11.3 HB2 LEU 116 - HZ PHE 67 far 0 95 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (0.89, 6.99, 129.99 ppm; 4.24 A): 3 out of 10 assignments used, quality = 0.96: QG1 VAL 53 + QE PHE 43 OK 82 82 100 100 1.9-4.7 2.1/9809=81, 10632=74...(17) HB3 LEU 42 + QE PHE 43 OK 57 88 90 73 3.7-6.8 3.1/8163=40, 6327/6.2=24...(6) QG2 ILE 56 + QE PHE 43 OK 55 82 90 75 3.9-6.6 ~8260=39, 10606/2.2=16...(9) QD2 LEU 29 - HZ PHE 67 poor 11 55 20 - 4.2-8.9 QG1 VAL 63 - QE PHE 43 far 4 79 5 - 5.4-9.8 QD1 LEU 64 - QE PHE 43 far 3 67 5 - 5.5-10.0 QD2 LEU 29 - QE PHE 43 far 0 59 0 - 6.6-10.5 QG2 ILE 136 - QE PHE 43 far 0 100 0 - 9.0-14.7 QD1 LEU 97 - QE PHE 43 far 0 99 0 - 9.3-15.0 QD1 LEU 97 - HZ PHE 67 far 0 96 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (0.64, 6.99, 129.99 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.50: QD2 LEU 39 + QE PHE 43 OK 50 59 95 90 1.7-5.8 2.1/4755=40, 8130/2.2=24...(16) QD2 LEU 64 - QE PHE 43 poor 20 98 20 - 4.9-7.9 QD2 LEU 39 - HZ PHE 67 far 3 55 5 - 5.7-10.8 QD1 LEU 126 - HZ PHE 67 far 0 97 0 - 6.0-11.9 QD2 LEU 79 - QE PHE 43 far 0 84 0 - 8.4-11.0 Violated in 7 structures by 0.30 A. Peak 4746 from cnoeabs.peaks (0.28, 6.99, 129.99 ppm; 5.61 A): 1 out of 2 assignments used, quality = 0.66: QD2 LEU 42 + QE PHE 43 OK 66 67 100 98 3.0-6.0 8163=44, 2.1/10737=42...(14) QD2 LEU 42 - HZ PHE 67 far 0 63 0 - 7.7-12.7 Violated in 6 structures by 0.05 A. Peak 4747 from cnoeabs.peaks (3.94, 7.48, 128.32 ppm; 6.54 A): 2 out of 4 assignments used, quality = 0.99: HA LYS 86 + HD1 TRP 88 OK 94 98 100 96 2.1-4.2 10011/11147=60...(13) HA PHE 106 + HD1 TRP 88 OK 85 88 100 96 4.0-5.5 9232/8926=71...(8) HB3 SER 103 - HD1 TRP 88 far 12 80 15 - 6.8-11.1 HA TYR 112 - HD1 TRP 88 far 0 57 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (1.51, 7.16, 118.50 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 57 + QE TYR 115 OK 99 100 100 99 3.4-4.8 1.8/10590=62...(11) HD3 LYS 114 + QE TYR 115 OK 75 75 100 100 2.7-5.5 1.8/9342=83, 9341=65...(26) HG2 ARG 55 - QE TYR 115 far 6 60 10 - 5.2-10.3 QB ALA 135 - QE TYR 115 far 0 98 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 4749 from cnoeabs.peaks (0.65, 7.16, 118.50 ppm; 5.18 A): 3 out of 5 assignments used, quality = 0.98: QD2 LEU 64 + QE TYR 115 OK 86 86 100 100 2.2-5.2 9884=77, 9883/2.2=67...(21) QD2 LEU 66 + QE TYR 115 OK 84 84 100 100 3.6-5.4 2.1/9903=91, 11522=71...(22) QD2 LEU 39 + QE TYR 115 OK 27 86 45 68 5.0-9.2 1912/9903=33...(8) HB3 LEU 116 - QE TYR 115 far 3 60 5 - 6.6-9.1 QD1 ILE 83 - QE TYR 115 far 0 70 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 4750 from cnoeabs.peaks (0.66, 7.31, 132.50 ppm; 4.86 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 66 + QD TYR 115 OK 98 98 100 100 1.6-4.9 11522/2.2=72, ~9903=57...(37) QD2 LEU 39 + QD TYR 115 OK 60 99 70 86 3.3-7.9 8132=31, 11497/4726=23...(15) HB3 LEU 116 + QD TYR 115 OK 59 85 70 100 4.8-7.1 ~10684=40, ~9377=34...(27) QD2 LEU 64 + QD TYR 115 OK 56 63 100 89 2.8-5.5 9883=49, 9884/2.2=39...(13) QD1 ILE 83 - QD TYR 115 far 0 92 0 - 8.5-10.1 QD1 LEU 126 - QD TYR 115 far 0 78 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (2.09, 7.15, 132.91 ppm; 6.39 A): 5 out of 7 assignments used, quality = 1.00: HG2 PRO 118 + QD TYR 117 OK 95 98 100 98 1.6-4.8 ~11703=79, 2.3/9426=43...(12) HB2 PRO 129 + QD TYR 117 OK 87 87 100 100 2.8-6.8 10613/2.2=99, ~10276=91...(19) HD2 ARG 49 + QD TYR 117 OK 55 75 100 74 1.8-7.7 3.0/10720=25...(11) HB2 GLU 131 + QD TYR 117 OK 28 98 40 71 6.5-10.4 8752/9955=67, 8332/10415=12 HG2 GLU 122 + QD TYR 117 OK 27 89 60 50 5.4-11.0 9444=16, 3935/4.6=8...(10) HB VAL 73 - QD TYR 117 far 0 65 0 - 8.7-11.0 HB VAL 53 - QD TYR 117 far 0 98 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (6.73, 6.32, 132.38 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 70 - QD TYR 119 lone 3 78 95 4 3.3-8.7 ~1948=2 HZ PHE 43 - QD TYR 119 far 0 94 0 - 8.4-11.0 Violated in 3 structures by 0.07 A. Peak 4753 from cnoeabs.peaks (7.20, 6.32, 132.38 ppm; 5.79 A): 1 out of 4 assignments used, quality = 0.82: QD PHE 45 + QD TYR 119 OK 82 82 100 100 2.2-5.4 8161/8160=77...(14) H GLU 37 - QD TYR 119 far 0 93 0 - 7.6-13.1 H LYS 36 - QD TYR 119 far 0 94 0 - 8.1-13.5 QD TYR 27 - QD TYR 119 far 0 100 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (0.01, 6.99, 129.99 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 39 + QE PHE 43 OK 95 95 100 100 2.6-5.0 2.1/4745=99, ~8130=56...(26) QD1 LEU 39 - HZ PHE 67 far 14 90 15 - 6.3-11.8 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (1.05, 6.71, 127.93 ppm; 4.77 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 53 + HZ PHE 43 OK 99 99 100 100 3.0-5.6 9809/2.2=90...(14) QD2 LEU 26 + HZ PHE 43 OK 49 62 85 93 2.5-9.1 10883=44, 2.1/10598=41...(12) HG3 LYS 114 - HZ PHE 43 far 5 99 5 - 6.0-12.5 HB2 LEU 116 - HZ PHE 43 far 0 96 0 - 7.2-11.2 HG2 ARG 35 - HZ PHE 43 far 0 75 0 - 7.2-14.0 QG2 THR 110 - HZ PHE 43 far 0 90 0 - 8.8-13.2 Violated in 3 structures by 0.05 A. Peak 4757 from cnoeabs.peaks (0.65, 6.71, 127.93 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 66 + HZ PHE 43 OK 87 88 100 99 2.0-5.7 8395=59, 11221/2.2=46...(20) QD2 LEU 39 + HZ PHE 43 OK 85 90 95 100 2.8-7.6 4745/2.2=82, 8130=55...(15) QD2 LEU 64 - HZ PHE 43 poor 11 82 60 22 4.9-8.6 1846/10606=12...(3) HB3 LEU 116 - HZ PHE 43 far 0 65 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 4758 from cnoeabs.peaks (2.37, 7.21, 132.28 ppm; 5.84 A): 3 out of 3 assignments used, quality = 0.91: HG2 MET 46 + QD PHE 45 OK 76 76 100 100 3.9-6.3 1.8/8172=97...(16) HE2 LYS 123 + QD PHE 45 OK 43 68 65 96 2.9-9.5 1.8/10330=82, 10331=75 HB2 GLN 47 + QD PHE 45 OK 36 79 60 75 6.1-8.5 1108/4.8=22, 4.7/4689=19...(12) Violated in 0 structures by 0.00 A. Peak 4759 from cnoeabs.peaks (0.53, 7.21, 132.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 42 + QD PHE 45 OK 78 78 100 100 1.8-4.1 8161=87, 3.9/10746=82...(21) Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (4.75, 7.12, 130.89 ppm; 6.16 A): 2 out of 3 assignments used, quality = 0.92: HA TYR 117 + QE PHE 45 OK 82 98 90 93 5.2-8.3 11228/2.2=48...(11) HA LEU 116 + QE PHE 45 OK 54 84 100 64 3.6-6.5 11110/9428=29...(7) HA THR 51 - QE PHE 45 far 0 72 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 4764 from cnoeabs.peaks (6.22, 6.26, 131.02 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.97: * HZ PHE 38 + QE PHE 38 OK 92 92 100 100 2.2-2.2 2.2=100 QE TYR 119 + QE PHE 38 OK 59 67 100 88 2.1-7.1 5561/2.2=28...(14) Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (4.16, 6.26, 131.02 ppm; 5.68 A): 2 out of 9 assignments used, quality = 0.96: HA PHE 38 + QE PHE 38 OK 91 91 100 100 4.3-5.4 4.7=100 HA GLU 120 + QE PHE 38 OK 57 93 85 73 2.1-8.6 5556/2.2=18, 9809=18...(15) HA CYS 121 - QE PHE 38 poor 16 65 25 - 6.2-12.9 HG1 THR 74 - QE PHE 38 far 9 90 10 - 6.8-11.0 HA3 GLY 125 - QE PHE 38 far 4 89 5 - 7.1-14.1 HB2 SER 44 - QE PHE 38 far 0 92 0 - 8.5-12.4 HA LEU 126 - QE PHE 38 far 0 83 0 - 9.0-15.7 HA LEU 64 - QE PHE 38 far 0 90 0 - 9.6-16.0 HB3 SER 44 - QE PHE 38 far 0 92 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (0.96, 6.26, 131.02 ppm; 5.07 A): 2 out of 5 assignments used, quality = 0.66: QD1 LEU 116 + QE PHE 38 OK 54 60 90 100 2.0-7.8 4740/2.2=87, ~9400=41...(23) QD1 LEU 29 + QE PHE 38 OK 26 92 45 62 5.2-10.3 386/8397=22...(9) HB2 LEU 39 - QE PHE 38 poor 20 79 25 - 4.1-8.6 HG3 ARG 35 - QE PHE 38 poor 10 92 30 35 3.1-10.4 863/8129=14, 3.9/9781=9...(7) QG2 THR 51 - QE PHE 38 far 0 92 0 - 7.9-12.9 Violated in 6 structures by 0.19 A. Peak 4767 from cnoeabs.peaks (0.30, 6.26, 131.02 ppm; 6.09 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 42 + QE PHE 38 OK 92 92 100 100 1.8-6.9 8122/8129=93...(25) QD1 ILE 91 - QE PHE 38 far 0 72 0 - 9.2-12.9 Violated in 3 structures by 0.06 A. Peak 4768 from cnoeabs.peaks (7.86, 6.90, 119.39 ppm; 4.89 A): 0 out of 2 assignments used, quality = 0.00: H TRP 17 - HD2 HIS 14 lone 0 81 25 1 5.3-10.1 H ARG 55 - HD2 HIS 14 far 0 86 0 - 6.8-23.6 Violated in 20 structures by 2.81 A. Peak 4769 from cnoeabs.peaks (2.14, 7.22, 119.63 ppm; 5.86 A): 1 out of 6 assignments used, quality = 0.29: HB VAL 73 + HE3 TRP 88 OK 29 30 100 99 4.1-6.7 ~8555=82, ~9919=67...(10) HG LEU 29 - HE3 TRP 17 far 4 83 5 - 5.6-24.8 HB2 GLN 25 - HE3 TRP 17 far 3 60 5 - 1.7-18.7 HG2 GLN 111 - HE3 TRP 88 far 2 37 5 - 7.2-11.6 HG2 GLU 81 - HE3 TRP 88 far 0 39 0 - 7.8-10.8 HG LEU 29 - HE3 TRP 88 far 0 28 0 - 9.3-18.0 Violated in 10 structures by 0.19 A. Peak 4770 from cnoeabs.peaks (3.08, 7.22, 119.63 ppm; 6.71 A): 1 out of 8 assignments used, quality = 0.37: HB3 TRP 88 + HE3 TRP 88 OK 37 37 100 100 2.6-4.2 4.2=100 HB2 TYR 27 - HE3 TRP 17 far 13 89 15 - 7.7-22.4 HB3 ASP 30 - HE3 TRP 17 far 5 98 5 - 7.8-25.5 HB3 HIS 10 - HE3 TRP 17 far 4 73 5 - 7.9-18.4 HA2 GLY 78 - HE3 TRP 88 far 0 39 0 - 8.4-11.9 HB2 HIS 10 - HE3 TRP 17 far 0 71 0 - 9.2-18.9 HE3 LYS 86 - HE3 TRP 88 far 0 34 0 - 9.9-11.4 HE2 LYS 86 - HE3 TRP 88 far 0 35 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (6.88, 7.22, 119.63 ppm; 4.38 A): 0 out of 7 assignments used, quality = 0.00: HZ PHE 23 - HE3 TRP 17 far 10 100 10 - 5.3-22.7 HE21 GLN 25 - HE3 TRP 17 far 9 95 10 - 3.1-17.4 HE21 GLN 62 - HE3 TRP 17 far 8 76 10 - 4.0-18.4 HE21 GLN 22 - HE3 TRP 17 far 4 83 5 - 4.5-21.6 HD2 HIS 14 - HE3 TRP 17 far 0 89 0 - 6.0-13.5 HE21 GLN 111 - HE3 TRP 88 far 0 39 0 - 6.9-14.1 HE21 GLN 111 - HE3 TRP 17 far 0 100 0 - 9.5-24.1 Violated in 16 structures by 2.45 A. Peak 4773 from cnoeabs.peaks (6.98, 6.98, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 4774 from cnoeabs.peaks (3.04, 6.98, 119.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: * HB2 HIS 10 + HD2 HIS 10 OK 98 98 100 100 2.7-3.8 4.0=100 HB3 ASP 30 - HD2 HIS 10 far 0 71 0 - 8.5-32.3 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (4.57, 6.98, 119.60 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 28 - HD2 HIS 10 far 3 68 5 - 5.8-31.5 HA PRO 98 - HD2 HIS 10 far 0 68 0 - 7.2-22.2 HA MET 59 - HD2 HIS 10 far 0 94 0 - 9.1-21.0 HA LEU 97 - HD2 HIS 10 far 0 80 0 - 9.6-22.2 Violated in 20 structures by 5.70 A. Peak 4776 from cnoeabs.peaks (7.87, 6.98, 119.60 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4777 from cnoeabs.peaks (3.42, 6.90, 119.39 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4778 from cnoeabs.peaks (7.28, 6.77, 121.48 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.99: HZ2 TRP 17 + HZ3 TRP 17 OK 99 99 100 100 4.3-4.3 4.3=100 H PHE 67 - HZ3 TRP 17 far 0 95 0 - 8.4-26.0 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (4.15, 7.20, 120.15 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.76: HA TRP 88 + HE3 TRP 88 OK 76 76 100 100 1.3-3.1 5.1=97, 3.0/10057=63...(16) HA LEU 64 - HE3 TRP 17 far 2 23 10 - 4.4-19.2 HG1 THR 74 - HE3 TRP 88 far 0 76 0 - 7.7-11.0 HA LEU 64 - HE3 TRP 88 far 0 73 0 - 8.5-10.8 HA LYS 76 - HE3 TRP 88 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 4780 from cnoeabs.peaks (4.73, 7.20, 120.15 ppm; 6.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 4781 from cnoeabs.peaks (1.14, 7.20, 120.15 ppm; 5.84 A): 5 out of 9 assignments used, quality = 1.00: QG2 THR 92 + HE3 TRP 88 OK 90 90 100 100 2.8-4.7 7076/9004=76, 10086=67...(20) QB ALA 105 + HE3 TRP 88 OK 83 83 100 100 4.9-5.8 10208=74, 9211/4.2=67...(13) QD1 LEU 69 + HE3 TRP 88 OK 60 63 100 95 1.8-5.8 8458/2.5=49...(15) HG2 LYS 76 + HE3 TRP 88 OK 55 68 85 96 5.9-7.7 8979/8993=91...(5) HB2 LEU 72 + HE3 TRP 88 OK 54 63 100 86 4.7-7.3 8979/8993=43...(13) QG2 THR 18 - HE3 TRP 17 poor 20 39 80 63 2.5-8.3 10857/4.8=61, 10086=3 HG LEU 64 - HE3 TRP 88 lone 8 100 45 18 6.7-11.9 1834/11065=7, 4708/2.5=5...(4) HG LEU 64 - HE3 TRP 17 far 2 39 5 - 6.8-21.4 QG2 THR 92 - HE3 TRP 17 far 0 31 0 - 8.0-22.3 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (0.91, 7.20, 120.15 ppm; 4.92 A): 3 out of 17 assignments used, quality = 0.98: QG2 ILE 91 + HE3 TRP 88 OK 85 85 100 100 2.1-3.3 8998=76, 3.3/8993=75...(27) HB2 LEU 108 + HE3 TRP 88 OK 80 81 100 100 1.9-5.9 3.2/10226=76...(19) QD1 LEU 97 + HE3 TRP 88 OK 22 65 65 53 4.4-8.9 10136/9004=23...(6) QG1 VAL 63 - HE3 TRP 17 far 6 39 15 - 1.6-13.9 QG2 VAL 63 - HE3 TRP 17 far 4 29 15 - 2.9-15.0 QD2 LEU 29 - HE3 TRP 17 far 4 38 10 - 4.7-20.4 QD1 LEU 97 - HE3 TRP 17 far 2 20 10 - 5.9-19.7 QG2 ILE 101 - HE3 TRP 17 far 1 22 5 - 5.7-18.6 HB2 LEU 64 - HE3 TRP 17 far 0 35 0 - 6.7-19.2 QD1 ILE 101 - HE3 TRP 88 far 0 78 0 - 6.7-10.2 QD1 ILE 101 - HE3 TRP 17 far 0 26 0 - 6.9-16.4 QD2 LEU 29 - HE3 TRP 88 far 0 99 0 - 7.5-14.6 HB2 LEU 64 - HE3 TRP 88 far 0 97 0 - 7.8-10.3 QG2 ILE 101 - HE3 TRP 88 far 0 71 0 - 8.2-11.8 QG2 ILE 136 - HE3 TRP 88 far 0 71 0 - 8.7-11.6 QG2 VAL 63 - HE3 TRP 88 far 0 85 0 - 9.3-12.6 QG2 VAL 80 - HE3 TRP 88 far 0 93 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (0.74, 7.20, 120.15 ppm; 4.74 A): 4 out of 9 assignments used, quality = 1.00: QD1 LEU 108 + HE3 TRP 88 OK 99 99 100 100 2.3-4.0 2.1/10226=86...(28) QD2 LEU 108 + HE3 TRP 88 OK 97 97 100 100 1.8-4.8 10226=95, 2.1/9914=69...(29) QG2 VAL 73 + HE3 TRP 88 OK 92 92 100 100 2.0-3.8 8555/2.5=78...(23) QD2 LEU 72 + HE3 TRP 88 OK 48 81 70 85 4.9-7.7 8542/8993=48...(16) QD1 LEU 72 - HE3 TRP 88 poor 19 89 25 86 5.6-7.7 8541/8993=55...(14) QD1 ILE 136 - HE3 TRP 88 far 0 90 0 - 7.4-10.7 QD1 LEU 108 - HE3 TRP 17 far 0 38 0 - 8.7-21.0 QD2 LEU 108 - HE3 TRP 17 far 0 36 0 - 9.3-22.7 QD2 LEU 72 - HE3 TRP 17 far 0 27 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (4.81, 7.22, 119.63 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 17 + HE3 TRP 17 OK 100 100 100 100 2.1-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 4785 from cnoeabs.peaks (7.21, 7.00, 124.28 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.97: HE3 TRP 17 + HH2 TRP 17 OK 97 97 100 100 4.3-4.3 4.3=100 QD TYR 27 - HH2 TRP 17 far 0 100 0 - 8.6-22.7 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (5.44, 6.68, 118.75 ppm; 6.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4788 from cnoeabs.peaks (4.75, 7.20, 132.95 ppm; 6.16 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 116 - QD TYR 27 far 0 83 0 - 9.7-16.1 Violated in 20 structures by 6.40 A. Peak 4789 from cnoeabs.peaks (3.86, 6.68, 118.75 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.95: HA LYS 36 + QE TYR 27 OK 95 96 100 100 1.9-5.8 11205=87, 3.0/10813=53...(23) Violated in 3 structures by 0.06 A. Peak 4790 from cnoeabs.peaks (1.59, 6.68, 118.75 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.96: * HG3 LYS 36 + QE TYR 27 OK 96 96 100 100 2.2-5.3 2.9/11490=92...(30) HB2 LEU 66 - QE TYR 27 poor 20 79 35 72 7.1-11.9 3.1/4812=39, ~9907=24...(7) HB3 LEU 64 - QE TYR 27 far 0 60 0 - 8.7-16.0 HD3 LYS 61 - QE TYR 27 far 0 96 0 - 8.8-21.6 HD2 LYS 61 - QE TYR 27 far 0 96 0 - 9.1-20.2 Violated in 0 structures by 0.00 A. Peak 4791 from cnoeabs.peaks (1.37, 6.68, 118.75 ppm; 5.63 A): 2 out of 4 assignments used, quality = 0.68: HB3 LEU 39 + QE TYR 27 OK 48 97 55 89 3.4-9.6 3.0/4809=57...(6) HB2 ARG 35 + QE TYR 27 OK 39 55 80 89 2.9-7.9 4.3/10776=45...(16) HG LEU 116 - QE TYR 27 far 0 60 0 - 8.5-15.3 HB2 LEU 69 - QE TYR 27 far 0 94 0 - 9.7-15.4 Violated in 4 structures by 0.14 A. Peak 4792 from cnoeabs.peaks (7.81, 7.20, 132.95 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: H TYR 27 + QD TYR 27 OK 97 97 100 100 2.2-4.3 4.6=100 H LEU 26 + QD TYR 27 OK 90 90 100 100 2.8-6.9 3.9/6098=76...(23) H ARG 55 - QD TYR 27 poor 12 61 20 - 6.0-15.4 H TRP 17 - QD TYR 27 far 3 66 5 - 7.4-18.6 H SER 44 - QD TYR 27 far 0 99 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (4.50, 6.94, 131.64 ppm; 5.95 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 13 - QD PHE 23 far 15 98 15 - 5.6-23.0 HA HIS 14 - QD PHE 23 lone 0 90 25 2 5.1-20.5 HA TYR 115 - QD PHE 23 far 0 97 0 - 8.9-22.5 Violated in 16 structures by 4.25 A. Peak 4794 from cnoeabs.peaks (3.19, 6.94, 131.64 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 55 - QD PHE 23 far 0 99 0 - 6.6-20.4 HD3 ARG 55 - QD PHE 23 far 0 100 0 - 7.0-20.8 HG3 MET 46 - QD PHE 23 far 0 59 0 - 8.3-21.8 Violated in 20 structures by 6.24 A. Peak 4795 from cnoeabs.peaks (2.86, 6.94, 131.64 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 54 - QD PHE 23 far 0 62 0 - 8.7-22.4 Violated in 20 structures by 9.43 A. Peak 4796 from cnoeabs.peaks (0.61, 6.94, 131.64 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.44: QD1 ILE 56 + QD PHE 23 OK 44 90 50 99 3.8-11.8 3.1/10430=88, ~10607=45...(12) QD2 LEU 64 - QD PHE 23 far 4 86 5 - 7.2-14.7 Violated in 15 structures by 2.27 A. Peak 4797 from cnoeabs.peaks (0.55, 6.94, 131.64 ppm; 6.14 A): 1 out of 4 assignments used, quality = 0.47: QD1 ILE 58 + QD PHE 23 OK 47 99 50 95 3.3-14.2 10135/10605=83...(5) QD1 LEU 66 - QD PHE 23 poor 18 73 25 - 6.6-13.7 QG2 ILE 58 - QD PHE 23 poor 13 67 50 39 5.7-15.1 8272/8238=38 QG1 VAL 71 - QD PHE 23 far 3 57 5 - 7.4-15.0 Violated in 13 structures by 2.56 A. Peak 4798 from cnoeabs.peaks (0.90, 6.94, 131.64 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.90: QG1 VAL 63 + QD PHE 23 OK 70 99 70 100 1.9-10.8 10635/2.2=100, 8238=96...(12) QG2 VAL 63 + QD PHE 23 OK 49 70 70 100 2.6-11.7 2.1/8238=100, ~10635=93...(11) QD2 LEU 29 + QD PHE 23 OK 37 94 80 49 4.6-9.8 8074/11192=30...(6) QD1 LEU 97 - QD PHE 23 poor 20 80 25 - 4.9-13.4 QG1 VAL 53 - QD PHE 23 far 15 100 15 - 5.6-17.5 HB2 LEU 64 - QD PHE 23 far 13 88 15 - 7.3-16.8 QD1 ILE 101 - QD PHE 23 far 9 90 10 - 7.1-17.4 QG2 ILE 101 - QD PHE 23 far 4 84 5 - 7.7-18.2 QG2 ILE 91 - QD PHE 23 far 0 70 0 - 9.0-13.8 Violated in 3 structures by 0.02 A. Peak 4799 from cnoeabs.peaks (1.20, 6.94, 131.64 ppm; 6.48 A): 3 out of 4 assignments used, quality = 0.69: HG13 ILE 56 + QD PHE 23 OK 35 100 35 100 4.8-16.3 3.2/10605=93...(6) QD1 LEU 26 + QD PHE 23 OK 32 84 55 69 4.7-9.7 2.1/10555=30, 10551=26...(10) HG12 ILE 56 + QD PHE 23 OK 30 100 30 100 4.0-15.4 3.2/10605=93...(6) QG2 THR 107 - QD PHE 23 far 0 77 0 - 8.3-15.9 Violated in 12 structures by 1.05 A. Peak 4800 from cnoeabs.peaks (4.68, 6.61, 130.73 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 62 - QE PHE 23 poor 10 78 50 26 4.6-18.0 8366/4803=14, ~11516=9 HA MET 11 - QE PHE 23 far 8 85 10 - 5.5-26.3 HA ARG 55 - QE PHE 23 lone 1 96 35 2 2.8-19.9 Violated in 10 structures by 2.35 A. Peak 4803 from cnoeabs.peaks (0.90, 6.61, 130.73 ppm; 6.53 A): 2 out of 9 assignments used, quality = 0.74: QG1 VAL 63 + QE PHE 23 OK 59 98 60 100 2.3-11.8 8238/2.2=96, 10635=94...(5) QG2 VAL 63 + QE PHE 23 OK 38 69 55 100 2.5-13.0 2.1/10635=95, ~8238=86...(9) QG1 VAL 53 - QE PHE 23 poor 20 99 20 - 6.5-18.9 QD1 LEU 97 - QE PHE 23 far 12 78 15 - 5.9-15.0 QD2 LEU 29 - QE PHE 23 poor 6 92 30 21 5.5-11.4 4798/2.2=18, 10936/4545=2 QD1 ILE 101 - QE PHE 23 far 4 88 5 - 7.5-18.8 QG2 ILE 101 - QE PHE 23 far 0 83 0 - 8.3-19.5 HB2 LEU 64 - QE PHE 23 far 0 86 0 - 8.6-18.5 QG2 ILE 91 - QE PHE 23 far 0 69 0 - 9.8-15.0 Violated in 9 structures by 1.16 A. Peak 4804 from cnoeabs.peaks (5.41, 6.88, 129.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4806 from cnoeabs.peaks (2.25, 6.88, 129.56 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 28 - HZ PHE 23 poor 14 70 20 - 5.0-16.1 HB2 GLU 28 - HZ PHE 23 poor 12 62 20 - 5.0-15.6 HG2 GLU 37 - HZ PHE 23 far 0 95 0 - 9.5-24.6 Violated in 17 structures by 2.68 A. Peak 4807 from cnoeabs.peaks (0.88, 6.88, 129.56 ppm; 6.70 A): 2 out of 8 assignments used, quality = 0.48: QG1 VAL 63 + HZ PHE 23 OK 35 75 50 93 4.0-14.3 10635/2.2=68...(7) QG2 ILE 56 + HZ PHE 23 OK 20 86 25 95 4.7-17.3 10430/3.8=74...(3) QD1 LEU 97 - HZ PHE 23 far 5 99 5 - 6.2-17.8 QG1 VAL 53 - HZ PHE 23 far 4 77 5 - 7.9-22.0 QD1 LEU 64 - HZ PHE 23 far 4 72 5 - 7.2-18.1 HB3 LEU 42 - HZ PHE 23 far 0 91 0 - 8.3-23.6 QD1 ILE 101 - HZ PHE 23 far 0 100 0 - 9.2-22.0 QG2 ILE 101 - HZ PHE 23 far 0 100 0 - 9.7-22.8 Violated in 12 structures by 2.21 A. Peak 4809 from cnoeabs.peaks (3.14, 6.68, 118.75 ppm; 6.48 A): 1 out of 2 assignments used, quality = 0.48: HA LEU 39 + QE TYR 27 OK 48 97 55 91 5.2-10.5 5.0/10816=54...(8) HB2 TRP 17 - QE TYR 27 far 5 93 5 - 7.9-22.2 Violated in 16 structures by 1.54 A. Peak 4810 from cnoeabs.peaks (6.93, 6.68, 118.75 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 23 - QE TYR 27 poor 19 95 20 - 3.1-13.8 H LEU 29 - QE TYR 27 far 0 75 0 - 6.7-8.8 Violated in 18 structures by 2.39 A. Peak 4811 from cnoeabs.peaks (1.58, 6.68, 118.75 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: HG3 LYS 36 + QE TYR 27 OK 94 94 100 100 2.2-5.3 2.9/11490=92...(30) HB2 LEU 66 + QE TYR 27 OK 22 86 35 74 7.1-11.9 3.1/4812=39, ~9907=24...(8) HD3 LYS 61 - QE TYR 27 far 0 94 0 - 8.8-21.6 HD2 LYS 61 - QE TYR 27 far 0 94 0 - 9.1-20.2 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (0.59, 6.68, 118.75 ppm; 5.45 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 56 - QE TYR 27 poor 14 96 40 38 3.4-10.1 10603/6.6=17, ~10431=10...(5) QD1 LEU 66 - QE TYR 27 poor 11 85 25 50 5.8-11.1 ~9907=19, 9898/4.5=12...(8) QG2 ILE 58 - QE TYR 27 far 0 88 0 - 7.9-13.8 Violated in 13 structures by 1.51 A. Peak 4813 from cnoeabs.peaks (0.04, 6.70, 117.94 ppm; 6.37 A): 1 out of 1 assignment used, quality = 0.46: QD1 LEU 39 + QE TYR 70 OK 46 76 75 80 3.4-11.4 ~10940=55, 11159/4698=20...(7) Violated in 12 structures by 1.10 A. Peak 4814 from cnoeabs.peaks (4.18, 7.35, 131.53 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.99: HA PHE 43 + QD PHE 43 OK 94 94 100 100 1.6-3.1 3.1=100 HB3 SER 44 + QD PHE 43 OK 50 71 100 70 5.6-7.4 6352/5.0=33...(7) HB2 SER 44 + QD PHE 43 OK 48 71 100 69 5.4-7.3 6352/5.0=34, ~11500=15...(7) HA PHE 38 + QD PHE 43 OK 26 90 100 29 5.3-8.0 ~803=7, 6275/6286=7...(7) HA PHE 67 - QD PHE 43 far 5 98 5 - 8.0-11.4 HA GLU 120 - QD PHE 43 far 0 78 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (2.16, 7.35, 131.53 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 57 - QD PHE 43 far 7 73 10 - 8.2-11.5 HB2 GLN 25 - QD PHE 43 far 5 99 5 - 6.4-14.4 HG3 PRO 118 - QD PHE 43 far 4 78 5 - 8.2-13.3 HG2 GLN 111 - QD PHE 43 far 0 57 0 - 9.3-13.0 Violated in 19 structures by 1.25 A. Peak 4816 from cnoeabs.peaks (1.03, 7.35, 131.53 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.97: QD2 LEU 116 + QD PHE 43 OK 73 78 100 94 2.7-6.3 10687/3.8=46...(14) QG2 VAL 53 + QD PHE 43 OK 71 71 100 100 1.5-2.4 ~10632=98, 2.1/10631=95...(25) HB2 LEU 116 + QD PHE 43 OK 58 99 75 78 5.1-9.5 ~4743=36, ~10828=31...(10) HG3 LYS 114 - QD PHE 43 far 7 73 10 - 6.8-9.9 QD2 LEU 69 - QD PHE 43 lone 5 80 55 12 6.3-10.6 9363/5569=4, 8478/9902=4 QG2 THR 110 - QD PHE 43 far 5 100 5 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (4.39, 6.71, 127.93 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.59: HA ASP 40 + HZ PHE 43 OK 42 60 95 74 5.0-8.4 875/5.8=31, 8138=26...(7) HA PRO 57 + HZ PHE 43 OK 29 93 60 53 6.1-9.9 10426/8260=35...(5) HB THR 18 - HZ PHE 43 far 0 95 0 - 9.6-25.5 Violated in 3 structures by 0.05 A. Peak 4818 from cnoeabs.peaks (4.27, 6.99, 129.99 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 95 - HZ PHE 67 poor 19 96 20 - 7.9-13.3 HA LEU 95 - QE PHE 43 far 0 99 0 - 9.2-16.7 Violated in 20 structures by 2.37 A. Peak 4820 from cnoeabs.peaks (0.56, 6.99, 129.99 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.98: QD1 LEU 66 + QE PHE 43 OK 92 92 100 100 2.9-5.3 ~8395=80, 9893/8163=63...(19) QG1 VAL 71 + HZ PHE 67 OK 69 77 100 90 3.2-5.6 2.1/8525=53, 8527/2.2=39...(7) QD1 ILE 58 + QE PHE 43 OK 37 99 85 44 6.7-9.2 10135/4744=21...(4) QG2 ILE 58 - QE PHE 43 far 0 89 0 - 8.9-11.2 QD1 LEU 66 - HZ PHE 67 far 0 88 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (0.57, 6.71, 127.93 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 66 + HZ PHE 43 OK 98 99 100 100 2.7-6.2 2.1/8395=72, 9904/2.2=45...(14) QD1 ILE 56 + HZ PHE 43 OK 59 62 100 95 1.8-4.4 3.1/10606=50, 8260=49...(8) QD1 ILE 58 + HZ PHE 43 OK 31 96 60 54 6.6-9.3 10135/10606=39...(4) QG2 ILE 58 - HZ PHE 43 far 0 98 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 4822 from cnoeabs.peaks (2.06, 7.21, 132.28 ppm; 6.53 A): 3 out of 5 assignments used, quality = 0.98: HD2 ARG 49 + QD PHE 45 OK 84 84 100 100 2.8-6.5 1.8/10667=96...(13) HG2 GLU 122 + QD PHE 45 OK 74 74 100 100 4.3-7.9 9469/10331=82, ~9445=81...(15) HG2 PRO 118 + QD PHE 45 OK 47 55 85 100 2.9-8.5 ~10301=74, ~11550=74...(15) HB2 PRO 129 - QD PHE 45 poor 19 76 25 - 7.0-10.8 HB2 PRO 52 - QD PHE 45 far 9 88 10 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 4824 from cnoeabs.peaks (1.93, 7.12, 130.89 ppm; 6.52 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 122 + QE PHE 45 OK 97 97 100 100 3.0-5.0 10247=99, 10322/2.2=99...(19) HB2 PRO 118 + QE PHE 45 OK 89 89 100 100 1.8-8.0 1.8/10301=97...(18) HB3 LEU 132 - QE PHE 45 far 9 93 10 - 7.8-11.4 HB2 LYS 34 - QE PHE 45 far 0 59 0 - 9.0-19.9 HB ILE 136 - QE PHE 45 far 0 72 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (2.08, 7.12, 130.89 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.7-7.0 1.8/11550=97...(15) HG2 GLU 122 + QE PHE 45 OK 97 97 100 100 2.6-5.7 3.0/10321=99...(19) HD2 ARG 49 + QE PHE 45 OK 92 92 100 100 2.0-6.3 1.8/9828=100, 9804=93...(15) HB2 PRO 129 + QE PHE 45 OK 60 97 95 65 5.4-8.8 3959/10301=28...(9) HB VAL 53 - QE PHE 45 far 0 88 0 - 8.8-13.7 HB2 PRO 52 - QE PHE 45 far 0 59 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (4.15, 7.01, 129.36 ppm; 6.80 A): 1 out of 10 assignments used, quality = 0.63: HA GLU 120 + HZ PHE 45 OK 63 98 70 92 7.1-9.2 4.9/9429=77, ~9441=39...(6) HB2 SER 44 - HZ PHE 45 far 15 99 15 - 7.2-10.4 HA PHE 38 - HZ PHE 45 far 14 92 15 - 6.1-15.9 HA GLU 120 - HZ PHE 67 far 6 60 10 - 7.2-14.8 HA PHE 38 - HZ PHE 67 far 3 53 5 - 7.8-14.3 HG1 THR 74 - HZ PHE 67 far 0 52 0 - 8.3-10.8 HB3 SER 44 - HZ PHE 45 far 0 99 0 - 8.7-11.5 HA3 GLY 125 - HZ PHE 67 far 0 64 0 - 8.8-16.0 HA3 GLY 125 - HZ PHE 45 far 0 100 0 - 9.0-14.2 HA LEU 126 - HZ PHE 67 far 0 62 0 - 9.6-16.5 Violated in 20 structures by 1.27 A. Peak 4827 from cnoeabs.peaks (3.08, 7.01, 129.36 ppm; 6.47 A): 2 out of 6 assignments used, quality = 1.00: HD3 ARG 49 + HZ PHE 45 OK 100 100 100 100 2.5-7.4 9828/2.2=100...(16) HA TYR 119 + HZ PHE 45 OK 100 100 100 100 2.5-4.5 9429=100, 9428/2.2=100...(16) HE3 LYS 34 - HZ PHE 67 poor 19 43 80 56 2.9-17.4 ~9800=25, ~10800=20...(8) HE2 LYS 34 - HZ PHE 67 poor 17 36 80 57 2.3-17.2 ~9800=25, ~10800=20...(9) HB3 ASP 30 - HZ PHE 67 lone 3 56 65 8 2.7-12.1 8450/4828=6 HE3 LYS 34 - HZ PHE 45 far 0 78 0 - 8.8-27.0 Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (1.92, 7.01, 129.36 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HB2 PRO 118 + HZ PHE 45 OK 95 100 95 100 2.0-8.7 ~10301=84, 11031=83...(20) HB3 GLU 122 + HZ PHE 45 OK 73 73 100 100 3.2-5.2 ~9446=93, ~9446=90...(19) QE MET 68 + HZ PHE 67 OK 59 59 100 100 2.7-6.1 8414/3.8=94, 1991/2.2=45...(13) HB2 LYS 24 - HZ PHE 67 poor 18 50 35 - 4.1-17.0 HB3 LEU 132 - HZ PHE 45 far 5 99 5 - 8.1-13.1 Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (7.51, 7.08, 133.19 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.71: H TYR 70 + QD TYR 70 OK 71 71 100 100 1.7-4.2 4.4=100 H LEU 95 - QD TYR 70 far 4 76 5 - 7.8-12.2 H ILE 91 - QD TYR 70 far 0 92 0 - 9.3-12.2 HE ARG 49 - QD TYR 70 far 0 81 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 4830 from cnoeabs.peaks (7.25, 7.13, 131.28 ppm; 3.02 A): 2 out of 2 assignments used, quality = 0.73: QD PHE 45 + QE PHE 45 OK 49 49 100 100 2.2-2.2 2.2=100 * HZ PHE 106 + QD PHE 106 OK 48 95 100 50 3.8-3.8 3.8=50 Violated in 0 structures by 0.00 A. Peak 4831 from cnoeabs.peaks (7.25, 7.28, 131.44 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 106 + QE PHE 106 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (1.04, 7.28, 131.44 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 114 - QE PHE 106 far 5 92 5 - 6.7-16.6 QG2 THR 110 - QE PHE 106 lone 1 98 30 2 2.9-10.1 HG13 ILE 91 - QE PHE 106 far 0 97 0 - 9.3-15.2 Violated in 15 structures by 1.39 A. Peak 4834 from cnoeabs.peaks (0.14, 7.28, 131.44 ppm; 6.09 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 73 - QE PHE 106 far 0 64 0 - 9.3-13.5 Violated in 20 structures by 4.95 A. Peak 6002 from nnoeabs.peaks (8.35, 8.35, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + H ASP 13 OK 100 100 - 100 Peak 6003 from nnoeabs.peaks (4.33, 8.35, 119.98 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.97: * HA PRO 12 + H ASP 13 OK 97 100 100 97 2.2-3.5 75=82, 2.3/6004=34...(10) HA ASP 65 - H ASP 13 far 0 60 0 - 7.8-17.0 HA SER 100 - H ASP 13 far 0 78 0 - 8.0-21.7 Violated in 11 structures by 0.20 A. Peak 6004 from nnoeabs.peaks (1.76, 8.35, 119.98 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 12 + H ASP 13 OK 100 100 100 100 1.7-4.3 3.9=90, 2.3/6003=88...(10) HB3 ARG 35 - H ASP 13 far 0 98 0 - 6.5-24.4 HB3 MET 59 - H ASP 13 far 0 85 0 - 7.1-11.7 HB3 ARG 55 - H ASP 13 far 0 90 0 - 8.3-19.3 HG LEU 39 - H ASP 13 far 0 93 0 - 9.2-24.1 HG LEU 95 - H ASP 13 far 0 100 0 - 9.3-20.1 Violated in 1 structures by 0.03 A. Peak 6005 from nnoeabs.peaks (2.22, 8.35, 119.98 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 12 + H ASP 13 OK 100 100 100 100 1.5-4.0 3.9=97, 2.3/6003=90...(10) HG2 GLU 28 - H ASP 13 far 5 100 5 - 2.4-25.1 HB2 GLU 28 - H ASP 13 far 5 100 5 - 4.6-23.5 Violated in 1 structures by 0.00 A. Peak 6006 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 12 + H ASP 13 OK 100 100 100 100 1.7-5.0 2.3/6004=86, 2.3/6005=84...(11) HG3 PRO 12 + H ASP 13 OK 100 100 100 100 3.3-5.8 2.3/6004=86, 2.3/6005=84...(11) HB2 GLN 62 - H ASP 13 lone 8 100 45 17 2.8-11.6 3.0/11053=14, 1761/3.9=2 HB2 LYS 24 - H ASP 13 far 7 71 10 - 3.2-22.3 HB3 PRO 98 - H ASP 13 far 7 68 10 - 5.6-16.0 HB2 MET 59 - H ASP 13 far 0 99 0 - 6.6-12.1 HB ILE 101 - H ASP 13 far 0 73 0 - 7.3-17.2 Violated in 1 structures by 0.01 A. Peak 6007 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * HG3 PRO 12 + H ASP 13 OK 100 100 100 100 3.3-5.8 2.3/6004=86, 2.3/6005=84...(11) HG2 PRO 12 + H ASP 13 OK 100 100 100 100 1.7-5.0 2.3/6004=86, 2.3/6005=84...(11) HB2 GLN 62 - H ASP 13 lone 8 100 45 17 2.8-11.6 3.0/11053=14, 1761/3.9=2 HB2 LYS 24 - H ASP 13 far 8 76 10 - 3.2-22.3 HB3 PRO 98 - H ASP 13 far 6 63 10 - 5.6-16.0 HB2 MET 59 - H ASP 13 far 0 100 0 - 6.6-12.1 HB ILE 101 - H ASP 13 far 0 78 0 - 7.3-17.2 Violated in 1 structures by 0.01 A. Peak 6008 from nnoeabs.peaks (3.58, 8.35, 119.98 ppm; 6.16 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 12 + H ASP 13 OK 100 100 100 100 3.2-5.6 3.6/6003=100...(10) HA2 GLY 31 - H ASP 13 far 0 78 0 - 9.7-27.0 Violated in 0 structures by 0.00 A. Peak 6009 from nnoeabs.peaks (3.65, 8.35, 119.98 ppm; 6.15 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + H ASP 13 OK 100 100 100 100 3.8-5.6 3.6/6003=100...(9) HA LYS 61 + H ASP 13 OK 59 63 95 100 1.8-11.2 ~8005=69, ~8006=67...(10) Violated in 0 structures by 0.00 A. Peak 6010 from nnoeabs.peaks (4.49, 8.35, 119.98 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 13 + H ASP 13 OK 100 100 100 100 2.3-2.9 2.9=100 HA HIS 14 - H ASP 13 lone 4 71 45 11 4.0-5.9 114/6011=6, 3848/6012=5 Violated in 0 structures by 0.00 A. Peak 6011 from nnoeabs.peaks (2.52, 8.35, 119.98 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASP 13 + H ASP 13 OK 95 100 100 95 2.8-3.9 113=72, 1.8/6012=68...(4) HB2 ASP 16 - H ASP 13 far 3 63 5 - 3.2-11.7 Violated in 11 structures by 0.12 A. Peak 6012 from nnoeabs.peaks (2.68, 8.35, 119.98 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.94: * HB3 ASP 13 + H ASP 13 OK 94 100 100 94 2.3-3.9 1.8/6011=72, 3.8=64...(6) HB3 ASP 16 - H ASP 13 far 5 96 5 - 4.3-10.6 Violated in 16 structures by 0.26 A. Peak 6014 from nnoeabs.peaks (8.14, 8.14, 120.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 14 + H HIS 14 OK 100 100 - 100 Peak 6016 from nnoeabs.peaks (4.49, 8.14, 120.18 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 13 + H HIS 14 OK 100 100 100 100 2.1-3.6 3.6=100 HA HIS 14 + H HIS 14 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6017 from nnoeabs.peaks (2.52, 8.14, 120.18 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + H HIS 14 OK 100 100 100 100 1.7-4.6 4.5=100 HB2 ASP 16 - H HIS 14 poor 13 63 20 - 2.8-9.8 Violated in 0 structures by 0.00 A. Peak 6018 from nnoeabs.peaks (2.68, 8.14, 120.18 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 13 + H HIS 14 OK 100 100 100 100 2.1-4.5 4.5=100 HB3 ASP 16 - H HIS 14 far 14 96 15 - 3.5-9.2 Violated in 0 structures by 0.00 A. Peak 6019 from nnoeabs.peaks (4.52, 8.14, 120.18 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 14 + H HIS 14 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 13 + H HIS 14 OK 71 71 100 100 2.1-3.6 3.6=100 HA GLU 28 - H HIS 14 far 3 57 5 - 6.1-22.8 HA PRO 98 - H HIS 14 far 0 57 0 - 8.4-15.5 Violated in 0 structures by 0.00 A. Peak 6020 from nnoeabs.peaks (2.93, 8.14, 120.18 ppm; 6.69 A): 3 out of 5 assignments used, quality = 1.00: * HB2 HIS 14 + H HIS 14 OK 100 100 100 100 2.1-4.1 3.9=100 HE2 LYS 61 + H HIS 14 OK 48 99 85 57 2.0-9.6 9858/3.6=48, 3849/4.5=15 HE3 LYS 61 + H HIS 14 OK 41 99 80 52 2.9-10.9 9858/3.6=45, 3849/4.5=11 HB3 PHE 67 - H HIS 14 far 0 71 0 - 9.2-21.2 HE3 LYS 93 - H HIS 14 far 0 95 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 6021 from nnoeabs.peaks (2.99, 8.14, 120.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 14 + H HIS 14 OK 100 100 100 100 2.1-3.9 3.9=100 HB3 TYR 27 - H HIS 14 far 4 78 5 - 5.7-19.4 Violated in 0 structures by 0.00 A. Peak 6024 from nnoeabs.peaks (8.46, 8.46, 108.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 15 + H GLY 15 OK 100 100 - 100 Peak 6030 from nnoeabs.peaks (3.75, 8.46, 108.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 * HA2 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6031 from nnoeabs.peaks (3.75, 8.46, 108.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 15 + H GLY 15 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6033 from nnoeabs.peaks (8.10, 8.10, 119.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 16 + H ASP 16 OK 100 100 - 100 Peak 6034 from nnoeabs.peaks (8.46, 8.10, 119.94 ppm; 6.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 15 + H ASP 16 OK 100 100 100 100 1.6-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (3.75, 8.10, 119.94 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + H ASP 16 OK 100 100 100 100 2.1-3.6 3.5=100 * HA2 GLY 15 + H ASP 16 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6036 from nnoeabs.peaks (3.75, 8.10, 119.94 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + H ASP 16 OK 100 100 100 100 2.1-3.6 3.5=100 HA2 GLY 15 + H ASP 16 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6037 from nnoeabs.peaks (4.62, 8.10, 119.94 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 16 + H ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 HA HIS 10 - H ASP 16 far 0 96 0 - 7.5-17.4 Violated in 0 structures by 0.00 A. Peak 6038 from nnoeabs.peaks (2.55, 8.10, 119.94 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.88: * HB2 ASP 16 + H ASP 16 OK 88 100 100 88 2.1-4.0 4.0=88 HB2 ASP 13 - H ASP 16 far 3 63 5 - 4.0-9.8 Violated in 3 structures by 0.02 A. Peak 6039 from nnoeabs.peaks (2.70, 8.10, 119.94 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + H ASP 16 OK 100 100 100 100 2.4-3.8 4.0=100 HB3 ASP 13 - H ASP 16 far 5 96 5 - 5.6-9.5 Violated in 0 structures by 0.00 A. Peak 6040 from nnoeabs.peaks (7.84, 8.10, 119.94 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 17 + H ASP 16 OK 100 100 100 100 1.9-4.6 4.6=100 H ARG 55 - H ASP 16 far 0 100 0 - 7.7-18.8 H TYR 27 - H ASP 16 far 0 87 0 - 8.9-16.5 H LEU 26 - H ASP 16 far 0 97 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 6041 from nnoeabs.peaks (7.84, 7.84, 121.56 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 17 + H TRP 17 OK 100 100 - 100 H ALA 135 + H ALA 135 OK 36 36 - 100 H TYR 119 + H TYR 119 OK 28 28 - 100 Peak 6042 from nnoeabs.peaks (8.10, 7.84, 121.56 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 16 + H TRP 17 OK 100 100 100 100 1.9-4.6 4.6=100 H TYR 115 - H TYR 119 far 0 21 0 - 7.3-9.0 H ASN 96 - H TRP 17 far 0 89 0 - 9.5-20.1 Violated in 0 structures by 0.00 A. Peak 6043 from nnoeabs.peaks (4.62, 7.84, 121.56 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 16 + H TRP 17 OK 100 100 100 100 2.1-3.6 3.6=100 HA PRO 129 - H TYR 119 poor 6 29 20 - 4.7-7.1 HA PRO 129 - H ALA 135 far 0 34 0 - 7.8-9.5 HA ASN 139 - H ALA 135 far 0 24 0 - 8.5-10.0 HA ARG 124 - H TYR 119 far 0 35 0 - 9.1-10.6 HG1 THR 110 - H ALA 135 far 0 32 0 - 9.3-13.0 HA HIS 10 - H TRP 17 far 0 96 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 6044 from nnoeabs.peaks (2.55, 7.84, 121.56 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 16 + H TRP 17 OK 100 100 100 100 2.7-4.6 4.6=100 HB2 ASP 13 - H TRP 17 poor 13 63 20 - 4.0-12.4 Violated in 0 structures by 0.00 A. Peak 6045 from nnoeabs.peaks (2.70, 7.84, 121.56 ppm; 5.96 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ASP 16 + H TRP 17 OK 100 100 100 100 1.9-4.5 4.6=100 HB2 ASP 137 + H ALA 135 OK 42 42 100 100 5.2-6.2 4651/3.6=97...(13) HB3 ASP 13 - H TRP 17 poor 19 96 20 - 3.5-11.9 HB3 CYS 121 - H TYR 119 poor 18 32 75 73 4.5-8.0 10241/3.6=66, ~3982=11...(4) HB3 MET 46 - H TYR 119 poor 15 22 65 - 4.5-9.5 HB2 ASN 84 - H ALA 135 poor 14 32 45 - 6.6-9.5 HB3 TYR 115 - H TYR 119 far 2 35 5 - 7.5-9.4 HB3 CYS 121 - H ALA 135 far 0 37 0 - 9.1-15.3 HB3 GLU 120 - H ALA 135 far 0 21 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 6046 from nnoeabs.peaks (4.81, 7.84, 121.56 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + H TRP 17 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (3.15, 7.84, 121.56 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * HB2 TRP 17 + H TRP 17 OK 100 100 100 100 2.2-4.1 4.0=100 HA VAL 80 + H ALA 135 OK 27 31 90 99 4.0-6.0 9646/2.9=65, 3.2/9956=35...(23) HB2 TYR 70 - H TYR 119 far 4 35 10 - 4.5-10.7 HD2 ARG 55 - H TRP 17 far 0 65 0 - 7.6-18.0 HA LEU 39 - H TYR 119 far 0 32 0 - 8.6-11.2 HA VAL 80 - H TYR 119 far 0 26 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 6048 from nnoeabs.peaks (3.29, 7.84, 121.56 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 17 + H TRP 17 OK 100 100 100 100 2.3-3.9 4.0=100 HD3 ARG 109 - H ALA 135 far 0 37 0 - 6.5-8.9 HD2 ARG 124 - H TYR 119 far 0 34 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 6049 from nnoeabs.peaks (7.05, 7.84, 121.56 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.83: * HD1 TRP 17 + H TRP 17 OK 83 100 100 83 1.7-4.5 5.9=75, 5526/8.8=22 QE PHE 67 - H TYR 119 far 0 36 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 6055 from nnoeabs.peaks (7.05, 9.98, 128.55 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 17 + HE1 TRP 17 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 6056 from nnoeabs.peaks (9.98, 9.98, 128.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HE1 TRP 17 OK 100 100 - 100 Peak 6057 from nnoeabs.peaks (7.29, 9.98, 128.55 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 17 + HE1 TRP 17 OK 100 100 100 100 2.8-2.8 2.8=100 H ASP 30 - HE1 TRP 17 far 0 78 0 - 7.0-22.6 Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (6.89, 6.89, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 25 + HE21 GLN 25 OK 100 100 - 100 HE22 GLN 47 + HE22 GLN 47 OK 44 44 - 100 Peak 6059 from nnoeabs.peaks (4.04, 6.89, 111.59 ppm; 4.96 A): 4 out of 6 assignments used, quality = 1.00: * HA GLN 25 + HE21 GLN 25 OK 100 100 100 100 1.7-5.4 201/1.7=93, 5.5=72...(19) HA VAL 63 + HE21 GLN 25 OK 48 89 55 99 4.1-11.0 3.2/9835=57, 3.2/9836=54...(19) HA LEU 26 + HE21 GLN 25 OK 30 63 50 96 3.6-8.2 4.8/200=28, 227/3.5=26...(27) HA LYS 24 + HE21 GLN 25 OK 21 89 45 53 3.6-9.0 211/4.4=12...(13) HD2 PRO 33 - HE21 GLN 25 far 0 98 0 - 7.5-16.6 HA GLU 37 - HE21 GLN 25 far 0 78 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 6060 from nnoeabs.peaks (2.17, 6.89, 111.59 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 1.3-4.7 4.4=100 HG LEU 29 + HE21 GLN 25 OK 54 98 55 100 4.2-9.9 ~8073=79, ~9778=39...(24) HB2 MET 46 - HE22 GLN 47 far 1 26 5 - 6.6-10.5 HB3 PRO 57 - HE21 GLN 25 far 0 89 0 - 8.3-16.9 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (2.10, 6.89, 111.59 ppm; 5.17 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 1.7-4.8 4.4=100 HB2 LEU 26 + HE21 GLN 25 OK 32 76 45 93 3.7-9.6 221/3.5=22, 229/3.5=20...(20) HB3 GLN 62 - HE21 GLN 25 poor 12 65 45 41 2.3-9.5 8343/9836=15...(7) HB3 LYS 36 - HE21 GLN 25 far 5 100 5 - 4.9-14.8 HB VAL 53 - HE22 GLN 47 far 3 51 5 - 6.3-12.6 HB3 LYS 61 - HE21 GLN 25 far 0 78 0 - 8.1-14.8 HG2 PRO 33 - HE21 GLN 25 far 0 100 0 - 8.5-18.8 HG3 PRO 33 - HE21 GLN 25 far 0 99 0 - 8.9-18.8 HB VAL 53 - HE21 GLN 25 far 0 100 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (2.38, 6.89, 111.59 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.2-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 92 92 100 100 2.3-4.1 3.5=100 HB2 GLN 47 - HE22 GLN 47 poor 18 26 100 69 2.8-4.7 4.6=65, 6069/1.7=6, 6402/6.8=6 HG2 MET 46 - HE22 GLN 47 far 0 51 0 - 5.6-11.0 HG2 MET 59 - HE21 GLN 25 far 0 100 0 - 6.6-14.8 HG3 MET 59 - HE21 GLN 25 far 0 100 0 - 7.6-14.1 HG3 GLU 37 - HE21 GLN 25 far 0 100 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (2.40, 6.89, 111.59 ppm; 3.99 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.3-4.1 3.5=100 HG2 GLN 25 + HE21 GLN 25 OK 93 93 100 100 2.2-4.1 3.5=100 HG3 GLN 47 + HE22 GLN 47 OK 31 31 100 100 2.3-4.1 3.5=100 HG2 GLN 47 + HE22 GLN 47 OK 31 31 100 100 3.4-4.1 3.5=100 HG2 MET 46 - HE22 GLN 47 far 0 45 0 - 5.6-11.0 QE MET 46 - HE22 GLN 47 far 0 41 0 - 6.0-10.1 HG2 MET 59 - HE21 GLN 25 far 0 87 0 - 6.6-14.8 HG2 MET 68 - HE21 GLN 25 far 0 60 0 - 6.7-14.0 HG3 MET 59 - HE21 GLN 25 far 0 93 0 - 7.6-14.1 HG3 GLU 37 - HE21 GLN 25 far 0 87 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 6064 from nnoeabs.peaks (7.50, 6.89, 111.59 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 25 + HE21 GLN 25 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 47 + HE22 GLN 47 OK 44 44 100 100 1.7-1.7 1.7=100 HE22 GLN 62 - HE21 GLN 25 far 3 68 5 - 3.1-12.7 H TYR 70 - HE21 GLN 25 far 0 97 0 - 8.4-14.4 Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (7.50, 7.50, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 25 + HE22 GLN 25 OK 100 100 - 100 HE21 GLN 47 + HE21 GLN 47 OK 44 44 - 100 Peak 6066 from nnoeabs.peaks (4.04, 7.50, 111.59 ppm; 4.74 A): 3 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.6-5.6 201=100, 200/1.7=43...(7) HA VAL 63 + HE22 GLN 25 OK 39 89 45 98 3.7-11.9 ~9835=40, 3.2/10935=36...(17) HA LEU 26 + HE22 GLN 25 OK 27 63 45 96 4.5-8.9 4.8/201=51...(19) HA LYS 24 - HE22 GLN 25 poor 11 89 35 34 4.0-9.4 211/4.4=11, 10851/8073=9...(5) HD2 PRO 33 - HE22 GLN 25 far 0 98 0 - 7.7-18.2 Violated in 2 structures by 0.03 A. Peak 6067 from nnoeabs.peaks (2.17, 7.50, 111.59 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.9-5.0 4.4=100 HG LEU 29 - HE22 GLN 25 poor 20 98 20 - 3.9-9.4 HB2 MET 46 - HE21 GLN 47 far 0 26 0 - 7.7-9.9 HB3 PRO 57 - HE22 GLN 25 far 0 89 0 - 8.2-17.9 Violated in 8 structures by 0.07 A. Peak 6068 from nnoeabs.peaks (2.10, 7.50, 111.59 ppm; 4.72 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.5-5.0 4.4=100 HB2 LEU 26 + HE22 GLN 25 OK 23 76 35 87 4.6-10.1 221/3.5=19, 229/3.5=16...(18) HB3 GLN 62 - HE22 GLN 25 poor 11 65 50 32 2.3-9.4 ~11516=11, 8343/10935=7...(6) HB3 LYS 36 - HE22 GLN 25 far 5 100 5 - 5.6-15.6 HB VAL 53 - HE21 GLN 47 far 0 51 0 - 6.7-12.5 HB3 LYS 61 - HE22 GLN 25 far 0 78 0 - 6.8-15.2 HD2 ARG 49 - HE21 GLN 47 far 0 30 0 - 8.7-12.8 HG2 PRO 33 - HE22 GLN 25 far 0 100 0 - 9.1-19.8 HG3 PRO 33 - HE22 GLN 25 far 0 99 0 - 9.4-20.4 Violated in 1 structures by 0.00 A. Peak 6069 from nnoeabs.peaks (2.38, 7.50, 111.59 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.8-4.1 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 92 92 100 100 2.8-4.1 3.5=100 HB2 GLN 47 - HE21 GLN 47 poor 15 26 100 58 2.4-4.4 4.6=53, 6062/1.7=6, 6402/6.8=5 HG2 MET 46 - HE21 GLN 47 far 0 51 0 - 6.3-10.3 HG2 MET 59 - HE22 GLN 25 far 0 100 0 - 6.9-16.1 HG3 MET 59 - HE22 GLN 25 far 0 100 0 - 7.9-15.3 HG3 GLU 37 - HE22 GLN 25 far 0 100 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 6070 from nnoeabs.peaks (2.40, 7.50, 111.59 ppm; 3.73 A): 4 out of 10 assignments used, quality = 1.00: * HG3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.8-4.1 3.5=100 HG2 GLN 25 + HE22 GLN 25 OK 93 93 100 100 2.8-4.1 3.5=100 HG2 GLN 47 + HE21 GLN 47 OK 31 31 100 100 2.1-4.1 3.5=100 HG3 GLN 47 + HE21 GLN 47 OK 31 31 100 100 2.2-3.5 3.5=100 QE MET 46 - HE21 GLN 47 far 0 41 0 - 5.4-9.2 HG2 MET 68 - HE22 GLN 25 far 0 60 0 - 5.8-12.9 HG2 MET 46 - HE21 GLN 47 far 0 45 0 - 6.3-10.3 HG2 MET 59 - HE22 GLN 25 far 0 87 0 - 6.9-16.1 HG3 MET 59 - HE22 GLN 25 far 0 93 0 - 7.9-15.3 HG3 GLU 37 - HE22 GLN 25 far 0 87 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 6071 from nnoeabs.peaks (6.89, 7.50, 111.59 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HE21 GLN 25 + HE22 GLN 25 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 47 + HE21 GLN 47 OK 44 44 100 100 1.7-1.7 1.7=100 H LEU 29 - HE22 GLN 25 far 9 89 10 - 3.3-9.6 HZ PHE 23 - HE22 GLN 25 far 0 95 0 - 4.5-13.5 HE21 GLN 22 - HE22 GLN 25 far 0 99 0 - 5.9-15.3 HD2 HIS 14 - HE22 GLN 25 far 0 100 0 - 8.0-17.9 HE21 GLN 111 - HE22 GLN 25 far 0 99 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (7.83, 7.83, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 26 + H LEU 26 OK 100 100 - 100 H TYR 27 + H TYR 27 OK 72 72 - 100 Peak 6073 from nnoeabs.peaks (4.04, 7.83, 117.77 ppm; 4.18 A): 5 out of 12 assignments used, quality = 1.00: * HA GLN 25 + H LEU 26 OK 100 100 100 100 2.5-3.6 3.6=100 HA GLN 25 + H TYR 27 OK 65 74 90 97 3.1-5.8 11460/3.1=60, 202=44...(23) HA LEU 26 + H LEU 26 OK 63 63 100 100 2.5-2.9 2.9=100 HA LYS 24 + H LEU 26 OK 58 89 70 94 2.8-6.5 11347=62, 3.6/10895=46...(20) HA LEU 26 + H TYR 27 OK 39 39 100 100 3.3-3.6 3.6=100 HA LYS 24 - H TYR 27 poor 18 60 30 - 3.4-7.8 HD2 PRO 33 - H TYR 27 far 0 70 0 - 6.0-13.7 HA VAL 63 - H LEU 26 far 0 89 0 - 6.7-11.7 HD2 PRO 33 - H LEU 26 far 0 98 0 - 6.9-14.6 HA VAL 63 - H TYR 27 far 0 60 0 - 7.5-10.2 HA GLU 37 - H TYR 27 far 0 51 0 - 8.8-11.9 HA GLU 37 - H LEU 26 far 0 78 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.29 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + H LEU 26 OK 99 100 100 99 1.6-4.6 4.6=79, 4.0/10895=43...(27) HG LEU 29 + H LEU 26 OK 73 98 75 99 1.9-6.8 9769/2.9=54, ~10851=28...(26) HB2 GLN 25 + H TYR 27 OK 65 74 90 97 2.8-6.3 210=37, 2.9/202=31...(19) HG LEU 29 + H TYR 27 OK 23 70 35 94 3.5-7.0 9769/3.6=47...(18) HB3 PRO 57 - H LEU 26 far 0 89 0 - 6.8-16.1 HB3 PRO 57 - H TYR 27 far 0 60 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 6075 from nnoeabs.peaks (2.10, 7.83, 117.77 ppm; 3.69 A): 4 out of 12 assignments used, quality = 1.00: * HB3 GLN 25 + H LEU 26 OK 97 100 100 97 1.4-4.6 4.6=51, 4.0/10895=32...(27) HB2 LEU 26 + H LEU 26 OK 75 76 100 99 2.1-3.8 3.9=85, 1.8/6082=48...(19) HB3 GLN 25 + H TYR 27 OK 47 74 70 90 3.4-6.5 218=24, 2.9/202=23...(22) HB2 LEU 26 + H TYR 27 OK 44 49 100 90 2.7-4.4 4.6=51, 1.8/6082=31...(18) HB3 LYS 36 - H LEU 26 far 5 100 5 - 4.8-12.2 HB3 LYS 36 - H TYR 27 far 0 73 0 - 5.5-10.1 HB3 GLN 62 - H LEU 26 far 0 65 0 - 7.1-12.0 HG2 PRO 33 - H TYR 27 far 0 74 0 - 7.3-14.7 HG2 PRO 33 - H LEU 26 far 0 100 0 - 7.5-15.8 HB3 GLN 62 - H TYR 27 far 0 41 0 - 7.6-12.6 HG3 PRO 33 - H TYR 27 far 0 72 0 - 7.8-15.3 HG3 PRO 33 - H LEU 26 far 0 99 0 - 8.2-16.5 Violated in 0 structures by 0.00 A. Peak 6076 from nnoeabs.peaks (2.38, 7.83, 117.77 ppm; 5.47 A): 4 out of 11 assignments used, quality = 1.00: * HG2 GLN 25 + H LEU 26 OK 100 100 100 100 1.1-5.7 4.9/10895=54, 198/3.6=46...(29) HG3 GLN 25 + H LEU 26 OK 92 92 100 100 1.2-5.2 4.9/10895=54, 198/3.6=42...(30) HG2 GLN 25 + H TYR 27 OK 73 74 100 98 2.4-6.2 2.9/210=39, 219/3.6=38...(18) HG3 GLN 25 + H TYR 27 OK 61 63 100 98 1.6-5.9 2.9/210=39, 3.9/202=36...(20) HG3 MET 59 - H LEU 26 far 0 100 0 - 7.7-14.2 HG3 GLU 37 - H TYR 27 far 0 74 0 - 8.3-12.6 HG2 MET 59 - H LEU 26 far 0 100 0 - 8.4-13.5 HG3 GLU 37 - H LEU 26 far 0 100 0 - 8.7-14.6 HB ILE 91 - H LEU 26 far 0 100 0 - 9.3-14.7 HG3 MET 59 - H TYR 27 far 0 74 0 - 9.6-15.3 HG2 MET 59 - H TYR 27 far 0 74 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 6077 from nnoeabs.peaks (2.40, 7.83, 117.77 ppm; 5.47 A): 4 out of 14 assignments used, quality = 1.00: * HG3 GLN 25 + H LEU 26 OK 100 100 100 100 1.2-5.2 4.9/10895=54, 199/3.6=45...(31) HG2 GLN 25 + H LEU 26 OK 93 93 100 100 1.1-5.7 4.9/10895=54, 199/3.6=42...(29) HG3 GLN 25 + H TYR 27 OK 73 74 100 98 1.6-5.9 2.9/210=39, 227/3.6=39...(20) HG2 GLN 25 + H TYR 27 OK 63 64 100 98 2.4-6.2 2.9/210=39, 3.9/202=36...(18) HG2 MET 68 - H TYR 27 poor 11 38 30 - 4.8-10.8 HG2 MET 68 - H LEU 26 poor 11 60 40 46 1.9-10.2 ~239=8, 8066/10867=7...(14) HG3 MET 59 - H LEU 26 far 0 93 0 - 7.7-14.2 HG3 GLU 37 - H TYR 27 far 0 58 0 - 8.3-12.6 HG2 MET 59 - H LEU 26 far 0 87 0 - 8.4-13.5 QE MET 46 - H TYR 27 far 0 61 0 - 8.6-14.4 HG3 GLU 37 - H LEU 26 far 0 87 0 - 8.7-14.6 HB ILE 91 - H LEU 26 far 0 93 0 - 9.3-14.7 HG3 MET 59 - H TYR 27 far 0 64 0 - 9.6-15.3 HG2 MET 59 - H TYR 27 far 0 58 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (6.89, 7.83, 117.77 ppm; 5.48 A): 4 out of 12 assignments used, quality = 1.00: * HE21 GLN 25 + H LEU 26 OK 99 100 100 99 1.5-6.2 200/3.6=41, 6.4/10895=39...(26) H LEU 29 + H LEU 26 OK 86 89 100 97 3.7-6.0 4.7/6102=33, 200/3.6=33...(23) HE21 GLN 25 + H TYR 27 OK 68 74 95 96 2.0-7.3 4.4/210=31, 4.4/218=28...(20) H LEU 29 + H TYR 27 OK 59 60 100 99 3.2-5.1 6115/3.1=79, ~10838=48...(23) HE21 GLN 22 - H LEU 26 far 15 99 15 - 5.0-14.2 HE21 GLN 22 - H TYR 27 far 7 72 10 - 5.9-16.9 HD2 HIS 14 - H LEU 26 far 5 100 5 - 6.6-21.4 HE21 GLN 111 - H LEU 26 far 5 99 5 - 6.0-16.7 HZ PHE 23 - H LEU 26 far 0 95 0 - 7.0-12.5 HZ PHE 23 - H TYR 27 far 0 66 0 - 7.7-14.7 HD2 HIS 14 - H TYR 27 far 0 74 0 - 7.9-20.5 HE21 GLN 111 - H TYR 27 far 0 71 0 - 8.0-17.8 Violated in 0 structures by 0.00 A. Peak 6080 from nnoeabs.peaks (4.07, 7.83, 117.77 ppm; 3.61 A): 5 out of 12 assignments used, quality = 1.00: * HA LEU 26 + H LEU 26 OK 100 100 100 100 2.5-2.9 2.9=100 HA LEU 26 + H TYR 27 OK 74 74 100 100 3.3-3.6 3.6=100 HA GLN 25 + H LEU 26 OK 63 63 100 100 2.5-3.6 3.6=100 HA LYS 24 + H LEU 26 OK 46 97 55 86 2.8-6.5 11347=50, 3.6/10895=34...(19) HA GLN 25 + H TYR 27 OK 24 39 75 81 3.1-5.8 11460/3.1=22, 2.9/210=18...(22) HA LYS 24 - H TYR 27 poor 17 68 25 - 3.4-7.8 HD3 PRO 33 - H TYR 27 far 0 49 0 - 5.2-13.8 HD3 PRO 33 - H LEU 26 far 0 76 0 - 5.6-14.8 HD2 PRO 33 - H TYR 27 far 0 56 0 - 6.0-13.7 HD2 PRO 33 - H LEU 26 far 0 85 0 - 6.9-14.6 HA LYS 34 - H LEU 26 far 0 100 0 - 6.9-13.6 HA LYS 34 - H TYR 27 far 0 74 0 - 7.2-12.6 Violated in 0 structures by 0.00 A. Peak 6081 from nnoeabs.peaks (2.07, 7.83, 117.77 ppm; 3.72 A): 6 out of 14 assignments used, quality = 1.00: * HB2 LEU 26 + H LEU 26 OK 99 100 100 99 2.1-3.8 3.9=87, 1.8/6082=48...(19) HB3 GLN 25 + H LEU 26 OK 73 76 100 96 1.4-4.6 4.6=52, 4.0/10895=33...(27) HB2 LEU 26 + H TYR 27 OK 67 74 100 91 2.7-4.4 4.6=52, 1.8/6082=31...(17) HA ARG 35 + H LEU 26 OK 30 92 50 66 2.7-11.0 253/3.9=18, 269/4.8=12...(15) HB3 GLN 25 + H TYR 27 OK 30 49 70 87 3.4-6.5 2.9/202=24, 1.8/210=23...(21) HA ARG 35 + H TYR 27 OK 21 63 55 62 3.5-10.3 253/4.6=14, ~10808=11...(13) HB3 LYS 36 - H LEU 26 far 4 87 5 - 4.8-12.2 HB3 LYS 36 - H TYR 27 far 0 58 0 - 5.5-10.1 HB3 GLN 62 - H LEU 26 far 0 100 0 - 7.1-12.0 HG2 PRO 33 - H TYR 27 far 0 41 0 - 7.3-14.7 HG2 PRO 33 - H LEU 26 far 0 65 0 - 7.5-15.8 HB3 GLN 62 - H TYR 27 far 0 74 0 - 7.6-12.6 HG3 PRO 33 - H TYR 27 far 0 61 0 - 7.8-15.3 HG3 PRO 33 - H LEU 26 far 0 90 0 - 8.2-16.5 Violated in 0 structures by 0.00 A. Peak 6082 from nnoeabs.peaks (1.64, 7.83, 117.77 ppm; 3.48 A): 2 out of 13 assignments used, quality = 0.99: * HB3 LEU 26 + H LEU 26 OK 97 100 100 97 2.2-3.6 3.9=72, 3.0/6083=31...(20) HB3 LEU 26 + H TYR 27 OK 63 74 100 85 2.2-4.1 4.6=43, 3.0/6083=21...(18) HB2 MET 68 - H LEU 26 poor 17 68 25 - 2.9-9.0 HG3 LYS 34 - H LEU 26 far 5 99 5 - 4.9-13.4 HB2 MET 68 - H TYR 27 far 2 43 5 - 4.8-10.6 HD2 LYS 24 - H LEU 26 far 0 99 0 - 5.4-9.1 HD2 LYS 24 - H TYR 27 far 0 72 0 - 5.9-10.2 HB3 LEU 64 - H LEU 26 far 0 85 0 - 6.3-11.9 HG3 LYS 34 - H TYR 27 far 0 72 0 - 6.4-13.0 HB2 PRO 57 - H LEU 26 far 0 93 0 - 6.5-15.4 HB3 LEU 64 - H TYR 27 far 0 56 0 - 8.1-11.5 HB2 PRO 57 - H TYR 27 far 0 64 0 - 9.0-13.9 HG LEU 108 - H LEU 26 far 0 63 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 6083 from nnoeabs.peaks (1.69, 7.83, 117.77 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.99: * HG LEU 26 + H LEU 26 OK 97 100 100 97 2.1-4.4 3.0/6082=35, 2.1/6084=35...(19) HG LEU 26 + H TYR 27 OK 64 74 100 86 1.1-4.9 2.1/6084=25, 3.0/6082=22...(17) HB2 MET 68 - H LEU 26 poor 16 65 25 - 2.9-9.0 HB3 LEU 95 - H LEU 26 far 9 93 10 - 4.1-12.9 HB2 LEU 95 - H LEU 26 far 4 76 5 - 4.7-12.8 HB2 MET 68 - H TYR 27 far 2 41 5 - 4.8-10.6 HB3 LEU 95 - H TYR 27 far 0 64 0 - 5.9-13.8 HB2 LEU 95 - H TYR 27 far 0 49 0 - 6.8-14.3 HB VAL 71 - H LEU 26 far 0 76 0 - 6.9-13.0 HB VAL 71 - H TYR 27 far 0 49 0 - 7.7-13.1 HG LEU 97 - H LEU 26 far 0 100 0 - 8.0-15.6 HD2 LYS 93 - H LEU 26 far 0 97 0 - 9.5-18.4 HG LEU 97 - H TYR 27 far 0 73 0 - 9.6-17.8 Violated in 1 structures by 0.01 A. Peak 6084 from nnoeabs.peaks (1.18, 7.83, 117.77 ppm; 3.92 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 26 + H LEU 26 OK 99 100 100 99 1.8-4.4 4.8=55, 268/2.9=47...(22) QD1 LEU 26 + H TYR 27 OK 70 74 100 95 1.7-5.4 268/3.6=40, 2.1/6083=31...(21) HG13 ILE 56 - H LEU 26 far 12 81 15 - 4.6-11.0 HG13 ILE 56 - H TYR 27 far 8 53 15 - 4.2-9.2 HG12 ILE 56 - H LEU 26 far 8 78 10 - 4.3-10.3 HG12 ILE 56 - H TYR 27 far 5 51 10 - 3.9-8.5 QD1 LEU 69 - H LEU 26 far 5 95 5 - 5.3-11.3 QD1 LEU 69 - H TYR 27 far 0 66 0 - 6.1-11.8 QG2 THR 92 - H LEU 26 far 0 71 0 - 6.3-13.1 QG2 THR 92 - H TYR 27 far 0 45 0 - 8.2-14.4 HB2 LEU 72 - H LEU 26 far 0 95 0 - 8.9-15.2 HB3 LEU 108 - H LEU 26 far 0 99 0 - 9.3-16.1 Violated in 4 structures by 0.03 A. Peak 6085 from nnoeabs.peaks (1.08, 7.83, 117.77 ppm; 3.90 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + H LEU 26 OK 99 100 100 99 1.2-4.7 5.0=48, 2.1/6083=46...(29) QD2 LEU 26 + H TYR 27 OK 71 74 100 96 1.3-4.3 2.1/6083=31, 2.1/6084=29...(27) HG2 ARG 35 + H LEU 26 OK 40 100 45 88 2.8-11.7 241/2.9=26, ~10544=22...(20) HG2 ARG 35 + H TYR 27 OK 36 73 55 88 2.1-11.6 241/3.6=23, 8044/3.0=22...(20) QG2 VAL 53 - H TYR 27 far 0 53 0 - 8.6-12.5 QG2 VAL 53 - H LEU 26 far 0 81 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 6086 from nnoeabs.peaks (7.82, 7.83, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H LEU 26 + H LEU 26 OK 99 99 - 100 H TYR 27 + H TYR 27 OK 74 74 - 100 Reference assignment not found: H TYR 27 - H LEU 26 Peak 6087 from nnoeabs.peaks (7.82, 7.82, 117.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TYR 27 + H TYR 27 OK 100 100 - 100 H LEU 26 + H LEU 26 OK 72 72 - 100 Peak 6088 from nnoeabs.peaks (7.83, 7.82, 117.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H TYR 27 + H TYR 27 OK 99 99 - 100 H LEU 26 + H LEU 26 OK 74 74 - 100 Reference assignment not found: H LEU 26 - H TYR 27 Peak 6089 from nnoeabs.peaks (4.07, 7.82, 117.34 ppm; 3.78 A): 6 out of 12 assignments used, quality = 1.00: * HA LEU 26 + H TYR 27 OK 100 100 100 100 3.3-3.6 3.6=100 HA LEU 26 + H LEU 26 OK 74 74 100 100 2.5-2.9 2.9=100 HA GLN 25 + H TYR 27 OK 42 63 80 84 3.1-5.8 11460/3.1=24, 2.9/210=20...(22) HA GLN 25 + H LEU 26 OK 39 39 100 100 2.5-3.6 3.6=100 HA LYS 24 + H LEU 26 OK 37 68 65 84 2.8-6.5 11347=53, 3.6/10895=20...(19) HA LYS 24 + H TYR 27 OK 21 97 30 72 3.4-7.8 11347/3.9=30, 11347=17...(17) HD3 PRO 33 - H TYR 27 far 4 76 5 - 5.2-13.8 HD3 PRO 33 - H LEU 26 far 0 49 0 - 5.6-14.8 HD2 PRO 33 - H TYR 27 far 0 85 0 - 6.0-13.7 HD2 PRO 33 - H LEU 26 far 0 56 0 - 6.9-14.6 HA LYS 34 - H LEU 26 far 0 74 0 - 6.9-13.6 HA LYS 34 - H TYR 27 far 0 100 0 - 7.2-12.6 Violated in 0 structures by 0.00 A. Peak 6090 from nnoeabs.peaks (2.07, 7.82, 117.34 ppm; 3.86 A): 6 out of 14 assignments used, quality = 1.00: * HB2 LEU 26 + H TYR 27 OK 94 100 100 94 2.7-4.4 4.6=58, 1.8/6091=39...(17) HB2 LEU 26 + H LEU 26 OK 74 74 100 100 2.1-3.8 3.9=98, 1.8/6082=27...(19) HB3 GLN 25 + H TYR 27 OK 51 76 75 89 3.4-6.5 2.9/202=25, 1.8/210=25...(21) HB3 GLN 25 + H LEU 26 OK 47 49 100 96 1.4-4.6 4.6=58, 9829/8367=24...(26) HA ARG 35 + H TYR 27 OK 43 92 70 67 3.5-10.3 253/4.6=16, ~10808=12...(13) HA ARG 35 + H LEU 26 OK 23 63 55 67 2.7-11.0 253/3.9=19, 269/4.8=14...(16) HB3 LYS 36 - H LEU 26 far 3 58 5 - 4.8-12.2 HB3 LYS 36 - H TYR 27 far 0 87 0 - 5.5-10.1 HB3 GLN 62 - H LEU 26 far 0 74 0 - 7.1-12.0 HG2 PRO 33 - H TYR 27 far 0 65 0 - 7.3-14.7 HG2 PRO 33 - H LEU 26 far 0 41 0 - 7.5-15.8 HB3 GLN 62 - H TYR 27 far 0 100 0 - 7.6-12.6 HG3 PRO 33 - H TYR 27 far 0 90 0 - 7.8-15.3 HG3 PRO 33 - H LEU 26 far 0 61 0 - 8.2-16.5 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.64, 7.82, 117.34 ppm; 4.05 A): 2 out of 13 assignments used, quality = 0.99: * HB3 LEU 26 + H TYR 27 OK 96 100 100 96 2.2-4.1 4.6=67, 3.0/6092=32...(19) HB3 LEU 26 + H LEU 26 OK 74 74 100 100 2.2-3.6 3.9=100 HB2 MET 68 - H LEU 26 poor 13 43 30 - 2.9-9.0 HB2 MET 68 - H TYR 27 far 7 68 10 - 4.8-10.6 HG3 LYS 34 - H LEU 26 far 4 72 5 - 4.9-13.4 HD2 LYS 24 - H LEU 26 far 4 72 5 - 5.4-9.1 HD2 LYS 24 - H TYR 27 far 0 99 0 - 5.9-10.2 HB3 LEU 64 - H LEU 26 far 0 56 0 - 6.3-11.9 HG3 LYS 34 - H TYR 27 far 0 99 0 - 6.4-13.0 HB2 PRO 57 - H LEU 26 far 0 64 0 - 6.5-15.4 HB3 LEU 64 - H TYR 27 far 0 85 0 - 8.1-11.5 HB2 PRO 57 - H TYR 27 far 0 93 0 - 9.0-13.9 HG LEU 108 - H LEU 26 far 0 39 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (1.69, 7.82, 117.34 ppm; 4.21 A): 2 out of 13 assignments used, quality = 0.99: * HG LEU 26 + H TYR 27 OK 95 100 100 95 1.1-4.9 3.0/6091=36, 2.1/274=28...(18) HG LEU 26 + H LEU 26 OK 73 74 100 99 2.1-4.4 5.3=50, ~268=30, ~240=30...(20) HB2 MET 68 - H LEU 26 poor 12 41 30 - 2.9-9.0 HB2 MET 68 - H TYR 27 far 10 65 15 - 4.8-10.6 HB3 LEU 95 - H LEU 26 far 10 64 15 - 4.1-12.9 HB2 LEU 95 - H LEU 26 far 5 49 10 - 4.7-12.8 HB3 LEU 95 - H TYR 27 far 0 93 0 - 5.9-13.8 HB2 LEU 95 - H TYR 27 far 0 76 0 - 6.8-14.3 HB VAL 71 - H LEU 26 far 0 49 0 - 6.9-13.0 HB VAL 71 - H TYR 27 far 0 76 0 - 7.7-13.1 HG LEU 97 - H LEU 26 far 0 73 0 - 8.0-15.6 HD2 LYS 93 - H LEU 26 far 0 68 0 - 9.5-18.4 HG LEU 97 - H TYR 27 far 0 100 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 6093 from nnoeabs.peaks (1.18, 7.82, 117.34 ppm; 5.23 A): 4 out of 12 assignments used, quality = 1.00: * QD1 LEU 26 + H TYR 27 OK 100 100 100 100 1.7-5.4 268/3.6=62, 2.1/6092=53...(25) QD1 LEU 26 + H LEU 26 OK 74 74 100 100 1.8-4.4 4.8=100 HG12 ILE 56 + H TYR 27 OK 23 78 55 54 3.9-8.5 2.1/10603=33, 248/4.6=11...(6) HG12 ILE 56 + H LEU 26 OK 22 51 65 67 4.3-10.3 2.1/10603=32, ~10871=17...(7) HG13 ILE 56 - H TYR 27 poor 16 81 20 - 4.2-9.2 HG13 ILE 56 - H LEU 26 poor 16 53 30 - 4.6-11.0 QD1 LEU 69 - H LEU 26 far 7 66 10 - 5.3-11.3 QD1 LEU 69 - H TYR 27 far 5 95 5 - 6.1-11.8 QG2 THR 92 - H LEU 26 far 2 45 5 - 6.3-13.1 QG2 THR 92 - H TYR 27 far 0 71 0 - 8.2-14.4 HB2 LEU 72 - H LEU 26 far 0 66 0 - 8.9-15.2 HB3 LEU 108 - H LEU 26 far 0 72 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 6094 from nnoeabs.peaks (1.08, 7.82, 117.34 ppm; 5.13 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + H TYR 27 OK 100 100 100 100 1.3-4.3 2.1/6092=52, 3.1/6091=47...(28) HG2 ARG 35 + H TYR 27 OK 93 100 95 98 2.1-11.6 8044/3.0=45, 241/3.6=36...(20) QD2 LEU 26 + H LEU 26 OK 74 74 100 100 1.2-4.7 5.0=100 HG2 ARG 35 + H LEU 26 OK 46 73 65 97 2.8-11.7 241/2.9=39, ~10544=37...(21) QG2 VAL 53 - H TYR 27 far 0 81 0 - 8.6-12.5 QG2 VAL 53 - H LEU 26 far 0 53 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 6095 from nnoeabs.peaks (3.79, 7.82, 117.34 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HA TYR 27 + H TYR 27 OK 100 100 100 100 2.6-2.9 3.0=100 HA TYR 27 + H LEU 26 OK 66 74 95 94 4.5-5.9 283=45, 3.6/6102=31...(21) Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (3.06, 7.82, 117.34 ppm; 3.89 A): 4 out of 12 assignments used, quality = 1.00: * HB2 TYR 27 + H TYR 27 OK 99 100 100 99 2.1-3.4 3.9=96, 2.6/6098=47...(13) HB2 TYR 27 + H LEU 26 OK 28 74 45 83 4.4-6.4 1.8/297=26, 3.0/283=24...(16) HB3 ASP 65 + H LEU 26 OK 25 58 70 61 1.7-6.1 11314/11347=18, 290=10...(18) HB3 ASP 65 + H TYR 27 OK 23 87 45 59 1.0-7.9 6104/3.1=15, ~6112=10...(18) HE2 LYS 34 - H TYR 27 far 15 100 15 - 4.5-15.0 HE2 LYS 34 - H LEU 26 poor 15 73 20 - 4.6-15.6 HB2 PHE 67 - H TYR 27 far 13 87 15 - 2.3-9.4 HE3 LYS 34 - H LEU 26 far 7 74 10 - 4.8-16.0 HB2 PHE 67 - H LEU 26 poor 6 58 35 28 3.8-9.2 10564/4.8=8...(10) HE3 LYS 34 - H TYR 27 far 5 100 5 - 3.7-15.3 HB3 ASP 30 - H LEU 26 far 4 71 5 - 5.1-10.7 HB3 ASP 30 - H TYR 27 far 0 99 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (2.97, 7.82, 117.34 ppm; 4.04 A): 2 out of 16 assignments used, quality = 1.00: * HB3 TYR 27 + H TYR 27 OK 100 100 100 100 2.1-3.6 3.9=100 HB3 TYR 27 + H LEU 26 OK 53 74 80 88 3.6-6.1 297=32, 3.0/283=26...(19) HB3 PHE 67 - H TYR 27 poor 11 89 40 32 3.3-8.2 6105/3.1=9, 5551/4.6=6...(10) HB3 PHE 67 - H LEU 26 poor 9 60 50 31 2.9-8.2 10758/10756=4...(14) HB3 HIS 14 - H TYR 27 far 4 81 5 - 5.0-17.9 HB2 ASP 30 - H LEU 26 far 4 70 5 - 5.1-10.6 HB3 HIS 14 - H LEU 26 far 3 53 5 - 4.5-19.5 HB2 ASP 30 - H TYR 27 far 0 98 0 - 6.7-10.8 HE3 LYS 93 - H LEU 26 far 0 38 0 - 7.9-20.1 HB2 TYR 115 - H LEU 26 far 0 58 0 - 8.6-16.1 HB2 TYR 115 - H TYR 27 far 0 87 0 - 8.6-14.2 HE3 LYS 93 - H TYR 27 far 0 60 0 - 8.9-20.4 HE2 LYS 93 - H LEU 26 far 0 56 0 - 8.9-20.5 HE2 LYS 93 - H TYR 27 far 0 85 0 - 9.5-20.7 HA VAL 71 - H LEU 26 far 0 74 0 - 9.5-15.4 HA VAL 71 - H TYR 27 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (7.20, 7.82, 117.34 ppm; 4.09 A): 2 out of 8 assignments used, quality = 0.95: * QD TYR 27 + H TYR 27 OK 93 100 100 93 2.2-4.3 4.6=71, 2.6/6096=38...(12) QD TYR 27 + H LEU 26 OK 25 74 40 85 2.8-6.9 2.6/297=25, 3.7/283=22...(17) H LYS 36 - H TYR 27 poor 18 92 20 - 5.1-8.6 H LYS 36 - H LEU 26 far 3 63 5 - 4.6-9.7 HE3 TRP 17 - H LEU 26 far 0 64 0 - 5.6-21.1 HE3 TRP 17 - H TYR 27 far 0 93 0 - 6.6-22.0 H GLU 37 - H LEU 26 far 0 67 0 - 7.0-11.5 H GLU 37 - H TYR 27 far 0 96 0 - 7.3-9.5 Violated in 5 structures by 0.02 A. Peak 6100 from nnoeabs.peaks (7.70, 7.82, 117.34 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 28 + H TYR 27 OK 100 100 100 100 1.9-3.1 3.1=100 H GLU 28 + H LEU 26 OK 69 74 100 92 2.5-4.8 11460/3.6=47, 6102=42...(17) Violated in 0 structures by 0.00 A. Peak 6101 from nnoeabs.peaks (7.70, 7.70, 113.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H GLU 28 OK 100 100 - 100 Peak 6102 from nnoeabs.peaks (7.82, 7.70, 113.85 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 27 + H GLU 28 OK 100 100 100 100 1.9-3.1 3.1=100 H LEU 26 + H GLU 28 OK 71 99 95 76 2.5-4.8 3.6/11460=29, 6100=21...(16) H TRP 17 - H GLU 28 far 0 87 0 - 6.4-18.1 Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (3.79, 7.70, 113.85 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + H GLU 28 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6104 from nnoeabs.peaks (3.06, 7.70, 113.85 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.99: * HB2 TYR 27 + H GLU 28 OK 98 100 100 98 2.6-4.0 4.7=84, 1.8/303=52...(11) HB3 ASP 65 + H GLU 28 OK 46 87 70 75 3.2-7.8 1.8/6112=24, 296=24...(16) HB2 PHE 67 - H GLU 28 poor 17 87 20 - 3.6-9.7 HE3 LYS 34 - H GLU 28 far 10 100 10 - 4.3-13.6 HE2 LYS 34 - H GLU 28 lone 2 100 25 9 4.8-13.2 285/3.6=2, 8068/10834=2...(4) HB3 ASP 30 - H GLU 28 far 0 99 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (2.97, 7.70, 113.85 ppm; 5.28 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TYR 27 + H GLU 28 OK 100 100 100 100 3.6-4.6 4.7=100 HB3 PHE 67 + H GLU 28 OK 31 89 60 57 3.8-8.8 10536/10834=20...(12) HB2 ASP 30 - H GLU 28 far 5 98 5 - 5.6-8.6 HB3 HIS 14 - H GLU 28 far 4 81 5 - 5.7-19.4 HE3 LYS 93 - H GLU 28 far 0 60 0 - 7.5-18.8 HE2 LYS 93 - H GLU 28 far 0 85 0 - 7.8-19.1 Violated in 0 structures by 0.00 A. Peak 6108 from nnoeabs.peaks (4.55, 7.70, 113.85 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + H GLU 28 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 97 - H GLU 28 far 0 100 0 - 5.8-14.5 HA HIS 14 - H GLU 28 far 0 57 0 - 7.2-19.1 HA PRO 98 - H GLU 28 far 0 100 0 - 8.1-17.2 Violated in 0 structures by 0.00 A. Peak 6109 from nnoeabs.peaks (2.22, 7.70, 113.85 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.5-4.0 311=100, 1.8/6110=79...(21) HG2 GLU 28 + H GLU 28 OK 100 100 100 100 2.9-4.5 325=99, 1.8/332=76...(16) HB3 PRO 12 - H GLU 28 far 5 100 5 - 3.2-22.4 HG2 GLU 37 - H GLU 28 far 0 90 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 6110 from nnoeabs.peaks (1.86, 7.70, 113.85 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 28 + H GLU 28 OK 100 100 100 100 2.1-3.8 318=90, 1.8/311=70...(19) HB2 LYS 36 - H GLU 28 far 5 90 5 - 4.1-12.3 Violated in 6 structures by 0.02 A. Peak 6111 from nnoeabs.peaks (2.22, 7.70, 113.85 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + H GLU 28 OK 100 100 100 100 2.9-4.5 325=99, 1.8/332=76...(16) HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.5-4.0 311=100, 1.8/6110=79...(21) HB3 PRO 12 - H GLU 28 far 5 100 5 - 3.2-22.4 HG2 GLU 37 - H GLU 28 far 0 95 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (2.45, 7.70, 113.85 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 28 + H GLU 28 OK 100 100 100 100 1.8-4.6 332=96, 1.8/325=71...(21) HB2 ASP 65 + H GLU 28 OK 36 87 75 55 3.1-7.2 8066/10834=22...(10) HG2 MET 68 - H GLU 28 far 0 73 0 - 5.8-10.2 HB3 PRO 33 - H GLU 28 far 0 83 0 - 8.7-14.3 HG2 MET 11 - H GLU 28 far 0 93 0 - 8.7-25.7 Violated in 5 structures by 0.05 A. Peak 6113 from nnoeabs.peaks (6.91, 7.70, 113.85 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 29 + H GLU 28 OK 100 100 100 100 1.7-2.9 6115=94, 4.3/6110=33...(20) HE21 GLN 25 + H GLU 28 OK 36 89 60 68 1.3-9.0 5.5/11460=20...(20) QD PHE 23 - H GLU 28 far 0 63 0 - 5.3-9.4 HE21 GLN 22 - H GLU 28 far 0 97 0 - 5.6-16.2 HD2 HIS 14 - H GLU 28 far 0 95 0 - 9.2-22.1 HE21 GLN 111 - H GLU 28 far 0 71 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 6114 from nnoeabs.peaks (6.91, 6.91, 119.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 29 + H LEU 29 OK 100 100 - 100 Peak 6115 from nnoeabs.peaks (7.70, 6.91, 119.95 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 28 + H LEU 29 OK 99 100 100 99 1.7-2.9 6113=73, 6110/4.3=35...(20) Violated in 0 structures by 0.00 A. Peak 6116 from nnoeabs.peaks (4.55, 6.91, 119.95 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + H LEU 29 OK 100 100 100 100 2.5-3.6 3.6=100 HA LEU 97 - H LEU 29 far 0 100 0 - 7.3-15.2 HA PRO 98 - H LEU 29 far 0 100 0 - 9.1-16.9 HA HIS 14 - H LEU 29 far 0 57 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 6117 from nnoeabs.peaks (2.22, 6.91, 119.95 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 28 + H LEU 29 OK 100 100 100 100 2.4-4.7 4.3=100 HG2 GLU 28 + H LEU 29 OK 100 100 100 100 4.1-5.8 326/3.6=85, 325/6115=77...(9) HB3 PRO 12 - H LEU 29 far 5 100 5 - 4.6-23.4 Violated in 0 structures by 0.00 A. Peak 6118 from nnoeabs.peaks (1.86, 6.91, 119.95 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + H LEU 29 OK 100 100 100 100 2.5-4.7 4.3=100 HB2 LYS 36 - H LEU 29 far 9 90 10 - 4.5-12.8 HB2 LYS 93 - H LEU 29 far 0 93 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 6119 from nnoeabs.peaks (2.22, 6.91, 119.95 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 28 + H LEU 29 OK 100 100 100 100 2.4-4.7 4.3=100 * HG2 GLU 28 + H LEU 29 OK 100 100 100 100 4.1-5.8 326/3.6=84, 325/6115=76...(9) HB3 PRO 12 - H LEU 29 far 5 100 5 - 4.6-23.4 Violated in 0 structures by 0.00 A. Peak 6120 from nnoeabs.peaks (2.45, 6.91, 119.95 ppm; 5.27 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLU 28 + H LEU 29 OK 100 100 100 100 3.4-5.5 309/3.6=88, 332/6115=85...(14) HB2 ASP 65 + H LEU 29 OK 85 87 100 98 3.4-6.5 8065/4.6=72...(6) HG2 MET 68 + H LEU 29 OK 43 73 75 78 5.0-8.6 10847/3.0=42...(11) HB3 PRO 33 - H LEU 29 far 0 83 0 - 8.7-13.7 HG2 MET 11 - H LEU 29 far 0 93 0 - 9.0-26.4 Violated in 0 structures by 0.00 A. Peak 6121 from nnoeabs.peaks (3.94, 6.91, 119.95 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + H LEU 29 OK 100 100 100 100 2.6-2.9 3.0=100 HA3 GLY 94 - H LEU 29 far 0 92 0 - 6.8-13.3 Violated in 0 structures by 0.00 A. Peak 6122 from nnoeabs.peaks (1.52, 6.91, 119.95 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + H LEU 29 OK 100 100 100 100 2.2-3.6 4.0=70, 352/6125=57...(19) HG2 LYS 34 - H LEU 29 far 0 71 0 - 7.2-13.2 HG3 PRO 57 - H LEU 29 far 0 99 0 - 8.9-13.9 HG2 LYS 93 - H LEU 29 far 0 100 0 - 9.0-16.3 Violated in 3 structures by 0.00 A. Peak 6123 from nnoeabs.peaks (1.49, 6.91, 119.95 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + H LEU 29 OK 100 100 100 100 2.1-3.7 4.0=72, 374/6125=56...(19) HG2 LYS 34 - H LEU 29 far 0 96 0 - 7.2-13.2 Violated in 3 structures by 0.01 A. Peak 6124 from nnoeabs.peaks (2.16, 6.91, 119.95 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + H LEU 29 OK 100 100 100 100 1.8-4.1 363=78, 2.1/6125=64...(22) HB2 GLN 25 + H LEU 29 OK 35 98 50 71 2.3-7.7 375/6125=13...(16) Violated in 6 structures by 0.11 A. Peak 6125 from nnoeabs.peaks (0.91, 6.91, 119.95 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + H LEU 29 OK 100 100 100 100 1.4-4.3 371=78, 372/3.0=72...(31) QG2 VAL 63 - H LEU 29 far 14 96 15 - 4.9-9.3 QG1 VAL 63 - H LEU 29 far 10 99 10 - 4.2-8.0 QG2 ILE 91 - H LEU 29 far 0 96 0 - 8.1-12.5 HB2 LEU 64 - H LEU 29 far 0 100 0 - 9.5-12.2 Violated in 3 structures by 0.06 A. Peak 6126 from nnoeabs.peaks (0.96, 6.91, 119.95 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + H LEU 29 OK 100 100 100 100 2.0-4.2 2.1/6125=79, 379=75...(28) HG3 ARG 35 + H LEU 29 OK 30 100 55 54 3.8-8.6 1.8/10882=13...(12) HB2 LEU 39 - H LEU 29 far 0 85 0 - 6.2-11.7 QD1 LEU 116 - H LEU 29 far 0 63 0 - 6.3-11.9 Violated in 1 structures by 0.01 A. Peak 6127 from nnoeabs.peaks (7.31, 6.91, 119.95 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 30 + H LEU 29 OK 100 100 100 100 2.3-3.5 6129=100, 6131/6122=46...(13) H PHE 67 - H LEU 29 far 9 89 10 - 3.4-8.8 H ARG 35 - H LEU 29 far 0 100 0 - 5.7-9.8 HZ2 TRP 17 - H LEU 29 far 0 76 0 - 5.9-22.7 Violated in 0 structures by 0.00 A. Peak 6128 from nnoeabs.peaks (7.31, 7.31, 109.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 30 + H ASP 30 OK 100 100 - 100 Peak 6129 from nnoeabs.peaks (6.91, 7.31, 109.04 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 29 + H ASP 30 OK 99 100 100 99 2.3-3.5 6127=78, 6122/6131=39...(13) HE21 GLN 25 - H ASP 30 far 9 89 10 - 2.6-12.0 HE21 GLN 22 - H ASP 30 far 5 97 5 - 4.4-16.1 QD PHE 23 - H ASP 30 far 3 63 5 - 4.1-13.5 Violated in 3 structures by 0.02 A. Peak 6130 from nnoeabs.peaks (3.94, 7.31, 109.04 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + H ASP 30 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 94 - H ASP 30 far 0 92 0 - 5.9-13.9 Violated in 0 structures by 0.00 A. Peak 6131 from nnoeabs.peaks (1.52, 7.31, 109.04 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LEU 29 + H ASP 30 OK 98 100 100 98 1.7-4.1 4.2=71, 6122/6129=55...(11) HG2 LYS 34 - H ASP 30 far 0 71 0 - 5.6-11.7 HG2 LYS 93 - H ASP 30 far 0 100 0 - 9.0-16.6 Violated in 6 structures by 0.06 A. Peak 6132 from nnoeabs.peaks (1.49, 7.31, 109.04 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LEU 29 + H ASP 30 OK 98 100 100 98 1.8-4.1 4.2=72, 6123/6129=55...(12) HG2 LYS 34 - H ASP 30 far 0 96 0 - 5.6-11.7 Violated in 2 structures by 0.02 A. Peak 6133 from nnoeabs.peaks (2.16, 7.31, 109.04 ppm; 5.33 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + H ASP 30 OK 100 100 100 100 1.4-4.9 2.1/6134=98, 3.0/6131=92...(13) HB2 GLN 25 + H ASP 30 OK 33 98 45 75 2.0-10.0 359/6132=25...(6) Violated in 0 structures by 0.00 A. Peak 6134 from nnoeabs.peaks (0.91, 7.31, 109.04 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 29 + H ASP 30 OK 100 100 100 100 1.4-4.4 372/3.6=73, 378=65...(17) QG1 VAL 63 - H ASP 30 far 0 99 0 - 6.0-10.0 QG2 VAL 63 - H ASP 30 far 0 96 0 - 7.0-10.9 QG2 ILE 91 - H ASP 30 far 0 96 0 - 7.8-13.5 Violated in 5 structures by 0.06 A. Peak 6135 from nnoeabs.peaks (0.96, 7.31, 109.04 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + H ASP 30 OK 100 100 100 100 1.5-4.9 2.1/6134=79, 3.1/6131=68...(16) HG3 ARG 35 - H ASP 30 poor 17 100 50 34 4.0-7.9 6126/6129=14, 377/6134=8...(6) QD1 LEU 116 - H ASP 30 far 0 63 0 - 7.5-13.2 HB2 LEU 39 - H ASP 30 far 0 85 0 - 8.6-12.2 Violated in 3 structures by 0.04 A. Peak 6136 from nnoeabs.peaks (4.39, 7.31, 109.04 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 30 + H ASP 30 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 96 - H ASP 30 far 0 96 0 - 6.8-14.6 HA PRO 33 - H ASP 30 far 0 78 0 - 7.0-10.3 HB THR 18 - H ASP 30 far 0 100 0 - 7.5-22.4 Violated in 0 structures by 0.00 A. Peak 6137 from nnoeabs.peaks (2.98, 7.31, 109.04 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASP 30 + H ASP 30 OK 100 100 100 100 2.4-3.7 3.8=100 HB3 PHE 67 - H ASP 30 poor 14 68 20 - 3.0-9.1 HB3 TYR 27 - H ASP 30 far 0 98 0 - 5.4-9.2 HE2 LYS 93 - H ASP 30 far 0 63 0 - 6.8-17.6 HA VAL 71 - H ASP 30 far 0 99 0 - 8.5-15.7 Violated in 0 structures by 0.00 A. Peak 6138 from nnoeabs.peaks (3.07, 7.31, 109.04 ppm; 3.88 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASP 30 + H ASP 30 OK 100 100 100 100 2.3-4.0 3.8=100 HE2 LYS 34 - H ASP 30 poor 19 95 20 - 2.5-13.3 HB2 PHE 67 - H ASP 30 poor 14 68 20 - 3.8-10.5 HB3 ASP 65 - H ASP 30 far 3 68 5 - 4.8-9.4 HE3 LYS 34 - H ASP 30 lone 3 98 25 10 2.9-13.4 10824/8081=5...(3) HB2 TYR 27 - H ASP 30 far 0 99 0 - 5.9-8.8 HB2 HIS 10 - H ASP 30 far 0 90 0 - 10.0-31.7 Violated in 1 structures by 0.00 A. Peak 6139 from nnoeabs.peaks (8.40, 7.31, 109.04 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + H ASP 30 OK 100 100 100 100 1.7-3.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 6140 from nnoeabs.peaks (8.40, 8.40, 104.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 31 + H GLY 31 OK 100 100 - 100 Peak 6142 from nnoeabs.peaks (4.39, 8.40, 104.72 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 30 + H GLY 31 OK 100 100 100 100 2.9-3.6 3.6=100 HA PRO 33 - H GLY 31 far 0 78 0 - 6.7-8.3 HA ASN 96 - H GLY 31 far 0 96 0 - 7.8-16.1 HB THR 18 - H GLY 31 far 0 100 0 - 8.9-23.5 Violated in 0 structures by 0.00 A. Peak 6143 from nnoeabs.peaks (2.98, 8.40, 104.72 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.97: * HB2 ASP 30 + H GLY 31 OK 97 100 100 97 1.6-4.4 1.8/6144=75, 4.4=70...(4) HB3 PHE 67 - H GLY 31 far 7 68 10 - 4.4-9.4 HB3 TYR 27 - H GLY 31 far 5 98 5 - 4.6-10.0 HE2 LYS 93 - H GLY 31 far 0 63 0 - 8.5-19.3 HA VAL 71 - H GLY 31 far 0 99 0 - 9.7-16.6 Violated in 6 structures by 0.07 A. Peak 6144 from nnoeabs.peaks (3.07, 8.40, 104.72 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.95: * HB3 ASP 30 + H GLY 31 OK 95 100 100 95 2.0-4.5 1.8/6143=73, 4.4=67...(4) HE3 LYS 34 - H GLY 31 poor 20 98 20 - 3.6-12.4 HB2 TYR 27 - H GLY 31 far 10 99 10 - 5.0-9.4 HB2 PHE 67 - H GLY 31 far 7 68 10 - 4.4-10.6 HE2 LYS 34 - H GLY 31 lone 2 95 25 6 2.8-12.1 10824/6149=4, 1.8/11474=1 HB3 ASP 65 - H GLY 31 far 0 68 0 - 5.8-10.8 HB2 HIS 10 - H GLY 31 far 0 90 0 - 9.8-34.0 Violated in 7 structures by 0.15 A. Peak 6145 from nnoeabs.peaks (3.60, 8.40, 104.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + H GLY 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6146 from nnoeabs.peaks (4.47, 8.40, 104.72 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + H GLY 31 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (8.26, 8.40, 104.72 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 32 + H GLY 31 OK 100 100 100 100 1.8-3.4 6149=100, 8087/6143=50...(6) H GLN 25 - H GLY 31 far 9 95 10 - 1.5-11.7 H LEU 39 - H GLY 31 far 0 97 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (8.26, 8.26, 125.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 32 + H ASP 32 OK 100 100 - 100 Peak 6149 from nnoeabs.peaks (8.40, 8.26, 125.08 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 31 + H ASP 32 OK 98 100 100 98 1.8-3.4 6147=86, 6143/8087=46...(6) Violated in 0 structures by 0.00 A. Peak 6150 from nnoeabs.peaks (3.60, 8.26, 125.08 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + H ASP 32 OK 100 100 100 100 2.2-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 6151 from nnoeabs.peaks (4.47, 8.26, 125.08 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + H ASP 32 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6152 from nnoeabs.peaks (4.64, 8.26, 125.08 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 32 + H ASP 32 OK 100 100 100 100 2.4-2.9 3.0=100 HA ASP 16 - H ASP 32 far 0 89 0 - 9.7-24.3 HA HIS 10 - H ASP 32 far 0 60 0 - 9.7-32.8 Violated in 0 structures by 0.00 A. Peak 6153 from nnoeabs.peaks (2.69, 8.26, 125.08 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.92: * HB2 ASP 32 + H ASP 32 OK 92 100 100 92 2.1-3.8 414=65, 1.8/6154=60...(8) HB3 ASP 16 - H ASP 32 far 0 100 0 - 9.4-25.1 Violated in 13 structures by 0.30 A. Peak 6154 from nnoeabs.peaks (2.89, 8.26, 125.08 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.94: * HB3 ASP 32 + H ASP 32 OK 94 100 100 94 2.1-3.9 1.8/6153=69, 418=65...(8) HD2 ARG 35 - H ASP 32 poor 10 78 40 32 1.5-8.9 5.4/11626=9, 4.8/11165=6...(8) Violated in 8 structures by 0.20 A. Peak 6155 from nnoeabs.peaks (8.89, 8.89, 117.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + H LYS 34 OK 100 100 - 100 Peak 6156 from nnoeabs.peaks (4.41, 8.89, 117.43 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 33 + H LYS 34 OK 99 100 100 99 3.1-3.6 3.6=99 HA ASP 30 - H LYS 34 far 0 78 0 - 7.8-12.5 Violated in 2 structures by 0.00 A. Peak 6157 from nnoeabs.peaks (2.04, 8.89, 117.43 ppm; 3.50 A): 4 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + H LYS 34 OK 100 100 100 100 3.5-4.6 2.3/6156=63, 1.8/6158=60...(31) HB3 LYS 34 + H LYS 34 OK 99 99 100 100 2.7-3.8 1.8/6164=88, 2.9/6167=64...(32) HB2 GLU 37 + H LYS 34 OK 44 65 80 85 3.6-6.6 4.0/8094=23, ~10918=19...(16) HA ARG 35 + H LYS 34 OK 37 87 45 94 4.4-5.6 2.8/6174=67...(19) Violated in 0 structures by 0.00 A. Peak 6158 from nnoeabs.peaks (2.43, 8.89, 117.43 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + H LYS 34 OK 100 100 100 100 2.1-4.2 4.3=77, 2.3/6156=75...(34) HG2 MET 68 - H LYS 34 far 0 100 0 - 8.8-13.5 HG3 GLU 28 - H LYS 34 far 0 83 0 - 8.9-15.8 Violated in 4 structures by 0.03 A. Peak 6159 from nnoeabs.peaks (2.10, 8.89, 117.43 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 33 + H LYS 34 OK 100 100 100 100 2.1-3.9 2.3/6158=57, 2.3/433=53...(25) HG3 PRO 33 + H LYS 34 OK 96 97 100 100 1.7-5.1 2.3/6158=57, 2.3/433=53...(32) HB2 LEU 26 - H LYS 34 far 10 65 15 - 2.8-14.7 HB3 LYS 36 - H LYS 34 far 5 98 5 - 4.8-9.3 HB3 GLN 25 - H LYS 34 far 0 100 0 - 7.5-15.3 Violated in 1 structures by 0.01 A. Peak 6160 from nnoeabs.peaks (2.09, 8.89, 117.43 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 33 + H LYS 34 OK 100 100 100 100 1.7-5.1 2.3/6158=59, 2.3/433=55...(33) HG2 PRO 33 + H LYS 34 OK 96 97 100 100 2.1-3.9 2.3/6158=59, 2.3/433=55...(26) HB2 LEU 26 - H LYS 34 poor 13 90 25 59 2.8-14.7 246/6167=11, 594/10797=7...(18) HB3 LYS 36 - H LYS 34 far 5 100 5 - 4.8-9.3 HB3 GLN 25 - H LYS 34 far 0 99 0 - 7.5-15.3 Violated in 1 structures by 0.01 A. Peak 6161 from nnoeabs.peaks (4.05, 8.89, 117.43 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 33 + H LYS 34 OK 100 100 100 100 2.6-4.0 433=53, 3.0/6158=43...(34) HA LYS 34 + H LYS 34 OK 78 78 100 100 2.6-2.9 3.0=100 HA LEU 26 - H LYS 34 far 4 85 5 - 3.8-13.1 HA LYS 24 - H LYS 34 far 0 99 0 - 7.4-14.3 HA GLN 25 - H LYS 34 far 0 98 0 - 8.1-15.5 Violated in 0 structures by 0.00 A. Peak 6162 from nnoeabs.peaks (4.09, 8.89, 117.43 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 33 + H LYS 34 OK 100 100 100 100 2.6-4.3 1.8/433=50, 3.0/6158=43...(33) HA LYS 34 + H LYS 34 OK 83 83 100 100 2.6-2.9 3.0=100 HA LEU 26 - H LYS 34 far 4 76 5 - 3.8-13.1 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (4.07, 8.89, 117.43 ppm; 3.45 A): 3 out of 5 assignments used, quality = 1.00: * HA LYS 34 + H LYS 34 OK 100 100 100 100 2.6-2.9 3.0=100 HD3 PRO 33 + H LYS 34 OK 83 83 100 100 2.6-4.3 1.8/433=53, 3.0/6158=46...(33) HD2 PRO 33 + H LYS 34 OK 78 78 100 100 2.6-4.0 3.0/6158=46, 1.8/441=44...(36) HA LEU 26 - H LYS 34 far 5 100 5 - 3.8-13.1 HA LYS 24 - H LYS 34 far 0 93 0 - 7.4-14.3 Violated in 0 structures by 0.00 A. Peak 6164 from nnoeabs.peaks (1.96, 8.89, 117.43 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.97: * HB2 LYS 34 + H LYS 34 OK 97 100 100 97 2.8-3.7 2.9/6167=43, 2.9/6166=40...(29) HB3 ARG 124 - H LYS 34 far 0 97 0 - 9.5-22.1 Violated in 17 structures by 0.58 A. Peak 6165 from nnoeabs.peaks (2.03, 8.89, 117.43 ppm; 3.48 A): 4 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + H LYS 34 OK 100 100 100 100 2.7-3.8 1.8/6164=88, 2.9/6167=64...(31) HB2 PRO 33 + H LYS 34 OK 99 99 100 100 3.5-4.6 2.3/6156=62, 1.8/6158=60...(31) HB2 GLU 37 + H LYS 34 OK 59 85 80 87 3.6-6.6 4.0/8094=23...(17) HA ARG 35 + H LYS 34 OK 28 68 45 93 4.4-5.6 2.8/6174=66...(17) HB3 GLU 37 - H LYS 34 far 4 78 5 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 6166 from nnoeabs.peaks (1.50, 8.89, 117.43 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + H LYS 34 OK 100 100 100 100 1.5-3.8 515=77, 1.8/6167=75...(32) HB3 LEU 29 - H LYS 34 far 0 96 0 - 6.6-13.4 HB2 LEU 29 - H LYS 34 far 0 71 0 - 7.1-13.2 HB2 LYS 123 - H LYS 34 far 0 89 0 - 7.2-20.6 Violated in 5 structures by 0.04 A. Peak 6167 from nnoeabs.peaks (1.63, 8.89, 117.43 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 34 + H LYS 34 OK 99 100 100 99 1.5-3.9 526=62, 1.8/6166=61...(29) HB3 LEU 26 - H LYS 34 far 15 99 15 - 3.6-14.5 HD2 LYS 24 - H LYS 34 far 0 100 0 - 8.6-17.5 Violated in 6 structures by 0.12 A. Peak 6168 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 34 + H LYS 34 OK 100 100 100 100 2.6-4.5 2.9/6167=69, 2.9/6166=65...(40) HD3 LYS 34 + H LYS 34 OK 100 100 100 100 2.2-4.8 2.9/6167=69, 2.9/6166=65...(38) HD3 LYS 36 - H LYS 34 poor 15 60 40 61 3.8-6.5 2.9/10781=19...(9) HB3 ARG 35 - H LYS 34 poor 14 71 20 - 4.4-6.6 HG LEU 39 - H LYS 34 far 0 83 0 - 5.7-8.8 HB2 ARG 124 - H LYS 34 far 0 98 0 - 8.4-23.5 HB3 LYS 24 - H LYS 34 far 0 100 0 - 9.1-16.5 Violated in 6 structures by 0.04 A. Peak 6169 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 34 + H LYS 34 OK 100 100 100 100 2.6-4.5 2.9/6167=69, 2.9/6166=65...(40) * HD3 LYS 34 + H LYS 34 OK 100 100 100 100 2.2-4.8 2.9/6167=69, 2.9/6166=65...(38) HD3 LYS 36 - H LYS 34 poor 15 60 40 61 3.8-6.5 2.9/10781=19...(9) HB3 ARG 35 - H LYS 34 poor 14 71 20 - 4.4-6.6 HG LEU 39 - H LYS 34 far 0 83 0 - 5.7-8.8 HB2 ARG 124 - H LYS 34 far 0 98 0 - 8.4-23.5 HB3 LYS 24 - H LYS 34 far 0 100 0 - 9.1-16.5 Violated in 6 structures by 0.04 A. Peak 6170 from nnoeabs.peaks (3.05, 8.89, 117.43 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + H LYS 34 OK 100 100 100 100 2.1-5.9 3.7/6167=100...(33) HE3 LYS 34 + H LYS 34 OK 100 100 100 100 1.7-5.7 3.7/6167=100...(33) HB2 PHE 67 + H LYS 34 OK 83 95 90 98 3.7-10.6 4.4/10804=90...(10) HB2 TYR 27 - H LYS 34 far 15 100 15 - 6.1-13.2 HB3 ASP 30 - H LYS 34 poor 10 95 30 35 5.7-11.7 10824/10821=32 HB3 ASP 65 - H LYS 34 far 5 95 5 - 8.1-13.9 Violated in 0 structures by 0.00 A. Peak 6171 from nnoeabs.peaks (3.06, 8.89, 117.43 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + H LYS 34 OK 100 100 100 100 1.7-5.7 3.7/6167=100...(33) HE2 LYS 34 + H LYS 34 OK 100 100 100 100 2.1-5.9 3.7/6167=100...(33) HB2 PHE 67 + H LYS 34 OK 78 89 90 97 3.7-10.6 4.4/10804=90...(10) HB2 TYR 27 - H LYS 34 far 15 100 15 - 6.1-13.2 HB3 ASP 30 - H LYS 34 poor 12 98 30 41 5.7-11.7 10824/10821=39 HB3 ASP 65 - H LYS 34 far 4 89 5 - 8.1-13.9 Violated in 0 structures by 0.00 A. Peak 6172 from nnoeabs.peaks (7.31, 8.89, 117.43 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + H LYS 34 OK 100 100 100 100 1.9-3.1 6174=100, 6176/6164=38...(23) H PHE 67 - H LYS 34 far 0 83 0 - 5.6-11.2 H ASP 30 - H LYS 34 far 0 100 0 - 6.1-10.6 Violated in 4 structures by 0.01 A. Peak 6173 from nnoeabs.peaks (7.31, 7.31, 121.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 35 + H ARG 35 OK 100 100 - 100 Peak 6174 from nnoeabs.peaks (8.89, 7.31, 121.11 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 34 + H ARG 35 OK 100 100 100 100 1.9-3.1 6172=97, 6164/6176=37...(23) Violated in 7 structures by 0.01 A. Peak 6175 from nnoeabs.peaks (4.07, 7.31, 121.11 ppm; 3.69 A): 4 out of 5 assignments used, quality = 1.00: * HA LYS 34 + H ARG 35 OK 100 100 100 100 3.0-3.6 3.6=100 HD2 PRO 33 + H ARG 35 OK 47 78 70 86 3.4-6.0 433/6174=34, 3.0/8418=24...(12) HA LEU 26 + H ARG 35 OK 39 100 45 88 3.0-11.8 10544/4.5=21...(27) HD3 PRO 33 + H ARG 35 OK 31 83 45 83 4.0-6.0 441/6174=32, 3.0/8418=24...(11) HA LYS 24 - H ARG 35 far 0 93 0 - 5.8-12.6 Violated in 0 structures by 0.00 A. Peak 6176 from nnoeabs.peaks (1.96, 7.31, 121.11 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LYS 34 + H ARG 35 OK 99 100 100 99 2.6-4.5 6164/6174=71, 4.6=49...(24) HB3 ARG 124 - H ARG 35 far 0 97 0 - 8.4-20.1 Violated in 9 structures by 0.28 A. Peak 6177 from nnoeabs.peaks (2.03, 7.31, 121.11 ppm; 3.69 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + H ARG 35 OK 99 100 100 99 3.4-4.6 1.8/6176=75, 4.6=51...(29) HA ARG 35 + H ARG 35 OK 68 68 100 100 2.7-2.9 2.8=100 HB2 GLU 37 + H ARG 35 OK 42 85 80 62 3.8-6.3 4.0/6214=26...(10) HB2 PRO 33 - H ARG 35 far 15 99 15 - 5.0-6.6 HB3 GLU 37 - H ARG 35 far 4 78 5 - 4.6-7.1 Violated in 0 structures by 0.00 A. Peak 6178 from nnoeabs.peaks (1.50, 7.31, 121.11 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + H ARG 35 OK 100 100 100 100 2.7-5.3 6166/6174=77...(31) HB2 LEU 29 - H ARG 35 far 0 71 0 - 5.9-11.4 HB2 LYS 123 - H ARG 35 far 0 89 0 - 6.3-18.6 HB3 LEU 29 - H ARG 35 far 0 96 0 - 6.8-10.6 Violated in 8 structures by 0.19 A. Peak 6179 from nnoeabs.peaks (1.63, 7.31, 121.11 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 34 + H ARG 35 OK 100 100 100 100 1.7-5.4 6167/6174=80...(32) HB3 LEU 26 + H ARG 35 OK 64 99 70 93 2.0-13.5 253/2.8=27, 3.2/10876=20...(28) HD2 LYS 24 - H ARG 35 far 0 100 0 - 7.7-15.7 Violated in 2 structures by 0.04 A. Peak 6180 from nnoeabs.peaks (1.79, 7.31, 121.11 ppm; 3.96 A): 5 out of 7 assignments used, quality = 1.00: * HD2 LYS 34 + H ARG 35 OK 99 100 100 99 2.2-4.7 3.4/6176=59, 2.9/6178=57...(34) HD3 LYS 34 + H ARG 35 OK 99 100 100 99 2.0-5.1 3.4/6176=59, 2.9/6178=57...(33) HB3 ARG 35 + H ARG 35 OK 71 71 100 100 2.6-3.6 3.6=100 HD3 LYS 36 + H ARG 35 OK 48 60 95 85 3.2-5.7 3.6/10784=37...(12) HG LEU 39 + H ARG 35 OK 45 83 60 90 4.2-6.5 ~8100=26, ~8100=24...(20) HB2 ARG 124 - H ARG 35 far 0 98 0 - 6.7-21.5 HB3 LYS 24 - H ARG 35 far 0 100 0 - 7.3-14.7 Violated in 0 structures by 0.00 A. Peak 6181 from nnoeabs.peaks (1.79, 7.31, 121.11 ppm; 3.96 A): 5 out of 7 assignments used, quality = 1.00: HD2 LYS 34 + H ARG 35 OK 99 100 100 99 2.2-4.7 3.4/6176=59, 2.9/6178=57...(34) * HD3 LYS 34 + H ARG 35 OK 99 100 100 99 2.0-5.1 3.4/6176=59, 2.9/6178=57...(33) HB3 ARG 35 + H ARG 35 OK 71 71 100 100 2.6-3.6 3.6=100 HD3 LYS 36 + H ARG 35 OK 48 60 95 85 3.2-5.7 3.6/10784=37...(12) HG LEU 39 + H ARG 35 OK 45 83 60 90 4.2-6.5 ~8100=26, ~8100=24...(20) HB2 ARG 124 - H ARG 35 far 0 98 0 - 6.7-21.5 HB3 LYS 24 - H ARG 35 far 0 100 0 - 7.3-14.7 Violated in 0 structures by 0.00 A. Peak 6184 from nnoeabs.peaks (2.06, 7.31, 121.11 ppm; 3.52 A): 3 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H ARG 35 OK 100 100 100 100 2.7-2.9 2.8=100 HB3 LYS 34 + H ARG 35 OK 67 68 100 99 3.4-4.6 1.8/6176=69, 4.1/6174=46...(29) HB2 LEU 26 + H ARG 35 OK 38 92 45 91 2.4-13.5 1.8/6179=23, 603/3.6=15...(34) HB2 PRO 33 - H ARG 35 far 4 87 5 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 6185 from nnoeabs.peaks (1.40, 7.31, 121.11 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.98: * HB2 ARG 35 + H ARG 35 OK 98 100 100 98 2.1-3.4 3.6=84, 4.3/6194=37...(20) HG2 LYS 36 - H ARG 35 far 5 99 5 - 4.8-7.4 HG2 LYS 24 - H ARG 35 far 0 99 0 - 6.6-15.3 HB3 LEU 39 - H ARG 35 far 0 63 0 - 7.1-9.5 HB2 LEU 69 - H ARG 35 far 0 81 0 - 8.9-13.5 HG LEU 116 - H ARG 35 far 0 100 0 - 9.4-15.5 Violated in 1 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.77, 7.31, 121.11 ppm; 3.79 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 35 + H ARG 35 OK 100 100 100 100 2.6-3.6 3.6=100 HD2 LYS 34 + H ARG 35 OK 70 71 100 98 2.2-4.7 3.4/6176=54, 2.9/6178=53...(33) HD3 LYS 34 + H ARG 35 OK 69 71 100 98 2.0-5.1 3.4/6176=54, 2.9/6178=53...(31) HG LEU 39 + H ARG 35 OK 50 100 55 92 4.2-6.5 6197/6194=26, ~8100=23...(21) HB2 PRO 12 - H ARG 35 far 0 99 0 - 8.8-30.1 HG LEU 95 - H ARG 35 far 0 98 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (1.07, 7.31, 121.11 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + H ARG 35 OK 100 100 100 100 2.0-4.6 4.5=100 QD2 LEU 26 + H ARG 35 OK 59 100 60 98 3.8-11.8 2.1/10876=30...(35) Violated in 1 structures by 0.00 A. Peak 6188 from nnoeabs.peaks (0.96, 7.31, 121.11 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + H ARG 35 OK 99 100 100 99 1.6-4.7 4.5=85, 2.9/6185=77...(17) QD1 LEU 29 + H ARG 35 OK 39 100 50 78 3.6-9.0 8075/10876=21, 386=18...(20) HB2 LEU 39 - H ARG 35 far 0 83 0 - 6.0-8.7 QD1 LEU 116 - H ARG 35 far 0 60 0 - 7.0-12.7 Violated in 4 structures by 0.05 A. Peak 6191 from nnoeabs.peaks (7.19, 7.31, 121.11 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + H ARG 35 OK 100 100 100 100 2.8-3.5 6194=100, 6195/2.8=58...(23) H GLU 37 + H ARG 35 OK 62 65 100 94 3.2-4.3 3.9/6194=47...(17) QD TYR 27 - H ARG 35 poor 16 95 40 43 3.3-8.5 647/11235=10, 589/2.8=10...(9) Violated in 0 structures by 0.00 A. Peak 6192 from nnoeabs.peaks (7.21, 7.31, 121.11 ppm; 5.41 A): 3 out of 3 assignments used, quality = 1.00: * H GLU 37 + H ARG 35 OK 100 100 100 100 3.2-4.3 6214=100, 6215/2.8=93...(21) H LYS 36 + H ARG 35 OK 65 65 100 100 2.8-3.5 4.6=100 QD TYR 27 + H ARG 35 OK 54 93 80 73 3.3-8.5 657/11235=22...(15) Violated in 0 structures by 0.00 A. Peak 6193 from nnoeabs.peaks (7.19, 7.19, 118.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 36 + H LYS 36 OK 100 100 - 100 Peak 6194 from nnoeabs.peaks (7.31, 7.19, 118.11 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.98: * H ARG 35 + H LYS 36 OK 98 100 100 98 2.8-3.5 2.8/6195=48, 6191=42...(23) H ASP 30 - H LYS 36 far 0 100 0 - 5.8-10.8 H PHE 67 - H LYS 36 far 0 83 0 - 6.1-9.6 QD TYR 115 - H LYS 36 far 0 100 0 - 9.9-13.6 Violated in 8 structures by 0.08 A. Peak 6195 from nnoeabs.peaks (2.06, 7.19, 118.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H LYS 36 OK 100 100 100 100 3.5-3.6 3.6=97, 2.8/6194=62...(26) HB2 LEU 26 - H LYS 36 far 14 92 15 - 3.4-11.1 HB3 LYS 34 - H LYS 36 far 3 68 5 - 4.9-7.4 HB2 PRO 33 - H LYS 36 far 0 87 0 - 5.4-8.1 Violated in 12 structures by 0.02 A. Peak 6196 from nnoeabs.peaks (1.40, 7.19, 118.11 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 35 + H LYS 36 OK 100 100 100 100 1.7-3.6 4.3=85, 3.0/6195=68...(29) HG2 LYS 36 + H LYS 36 OK 99 99 100 100 1.7-4.6 1.8/6206=81, 3.0/6203=75...(23) HG2 LYS 24 - H LYS 36 far 5 99 5 - 3.9-14.8 HB3 LEU 39 - H LYS 36 far 0 63 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 6197 from nnoeabs.peaks (1.77, 7.19, 118.11 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 35 + H LYS 36 OK 100 100 100 100 1.8-4.2 4.3=78, 3.0/6195=65...(21) HG LEU 39 + H LYS 36 OK 98 100 100 98 3.6-5.4 2.1/11242=35, ~8104=32...(27) HD2 LYS 34 - H LYS 36 poor 18 71 25 - 5.0-7.9 HD3 LYS 34 - H LYS 36 far 11 71 15 - 4.8-7.6 HB2 PRO 12 - H LYS 36 far 0 99 0 - 8.2-28.1 Violated in 0 structures by 0.00 A. Peak 6198 from nnoeabs.peaks (1.07, 7.19, 118.11 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + H LYS 36 OK 100 100 100 100 1.4-4.9 3.9/6195=88, 4.5/6194=83...(28) QD2 LEU 26 + H LYS 36 OK 82 100 85 96 4.9-9.8 10574/11242=61...(17) QG2 VAL 53 - H LYS 36 far 0 90 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (0.96, 7.19, 118.11 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 35 + H LYS 36 OK 100 100 100 100 1.7-4.8 3.9/6195=69, 4.5/6194=63...(20) HB2 LEU 39 + H LYS 36 OK 66 83 80 100 4.6-6.6 3.2/11242=47...(26) QD1 LEU 29 - H LYS 36 far 15 100 15 - 4.2-9.7 QD1 LEU 116 - H LYS 36 far 0 60 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 6202 from nnoeabs.peaks (3.87, 7.19, 118.11 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + H LYS 36 OK 100 100 100 100 2.7-2.9 2.8=100 HA MET 68 - H LYS 36 far 0 65 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 6203 from nnoeabs.peaks (1.87, 7.19, 118.11 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 36 + H LYS 36 OK 99 100 100 99 2.1-3.6 1.8/6204=66, 3.9=52...(13) HB3 GLU 28 - H LYS 36 far 5 90 5 - 4.0-11.7 HB2 LYS 24 - H LYS 36 far 0 65 0 - 6.5-14.1 Violated in 9 structures by 0.13 A. Peak 6204 from nnoeabs.peaks (2.09, 7.19, 118.11 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LYS 36 + H LYS 36 OK 99 100 100 99 2.1-3.7 1.8/6203=73, 3.9=58...(14) HB2 LEU 26 - H LYS 36 far 13 87 15 - 3.4-11.1 HB3 GLN 25 - H LYS 36 far 0 100 0 - 5.5-12.0 HG2 PRO 33 - H LYS 36 far 0 98 0 - 6.2-8.3 HG3 PRO 33 - H LYS 36 far 0 100 0 - 6.8-8.9 Violated in 10 structures by 0.15 A. Peak 6205 from nnoeabs.peaks (1.41, 7.19, 118.11 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + H LYS 36 OK 100 100 100 100 1.7-4.6 1.8/6206=81, 3.0/6203=75...(25) HB2 ARG 35 + H LYS 36 OK 99 99 100 100 1.7-3.6 4.3=85, 3.0/6195=68...(28) HG2 LYS 24 - H LYS 36 far 5 100 5 - 3.9-14.8 Violated in 0 structures by 0.00 A. Peak 6206 from nnoeabs.peaks (1.59, 7.19, 118.11 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + H LYS 36 OK 100 100 100 100 1.6-4.3 3.0/6203=69, 3.0/6204=67...(19) HB2 LEU 66 - H LYS 36 far 0 76 0 - 7.4-10.8 Violated in 4 structures by 0.07 A. Peak 6207 from nnoeabs.peaks (1.73, 7.19, 118.11 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + H LYS 36 OK 100 100 100 100 1.9-4.7 1.8/6208=81, 707/6203=62...(22) HG LEU 66 - H LYS 36 far 0 99 0 - 6.5-11.7 HB2 PRO 12 - H LYS 36 far 0 63 0 - 8.2-28.1 Violated in 6 structures by 0.14 A. Peak 6208 from nnoeabs.peaks (1.82, 7.19, 118.11 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + H LYS 36 OK 100 100 100 100 1.4-3.9 1.8/6207=66, 2.9/6206=53...(21) HD3 LYS 34 - H LYS 36 far 6 60 10 - 4.8-7.6 HD2 LYS 34 - H LYS 36 far 6 60 10 - 5.0-7.9 HB3 LYS 24 - H LYS 36 far 0 73 0 - 5.7-14.4 HB2 ARG 124 - H LYS 36 far 0 83 0 - 8.9-20.6 HB3 MET 68 - H LYS 36 far 0 100 0 - 9.5-15.2 Violated in 1 structures by 0.01 A. Peak 6209 from nnoeabs.peaks (3.02, 7.19, 118.11 ppm; 5.38 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 36 + H LYS 36 OK 100 100 100 100 2.3-5.6 3.0/6208=95, 3.0/6207=92...(29) HE3 LYS 36 + H LYS 36 OK 100 100 100 100 2.9-5.7 3.0/6208=95, 3.0/6207=92...(28) HD3 ARG 35 + H LYS 36 OK 100 100 100 100 1.8-5.8 4.8/6195=73, 5.4/6194=66...(15) HB2 PHE 67 - H LYS 36 poor 14 68 45 46 4.1-8.5 11622/6195=16...(10) HB3 ASP 65 - H LYS 36 far 0 68 0 - 7.3-11.8 HB3 HIS 14 - H LYS 36 far 0 73 0 - 8.7-24.5 Violated in 0 structures by 0.00 A. Peak 6210 from nnoeabs.peaks (3.01, 7.19, 118.11 ppm; 5.38 A): 3 out of 6 assignments used, quality = 1.00: HE2 LYS 36 + H LYS 36 OK 100 100 100 100 2.3-5.6 3.0/6208=95, 3.0/6207=92...(29) * HE3 LYS 36 + H LYS 36 OK 100 100 100 100 2.9-5.7 3.0/6208=95, 3.0/6207=92...(28) HD3 ARG 35 + H LYS 36 OK 100 100 100 100 1.8-5.8 4.8/6195=73, 5.4/6194=66...(15) HB2 PHE 67 - H LYS 36 poor 13 65 45 46 4.1-8.5 11622/6195=16...(10) HB3 ASP 65 - H LYS 36 far 0 65 0 - 7.3-11.8 HB3 HIS 14 - H LYS 36 far 0 76 0 - 8.7-24.5 Violated in 0 structures by 0.00 A. Peak 6213 from nnoeabs.peaks (7.21, 7.21, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 37 + H GLU 37 OK 100 100 - 100 Peak 6214 from nnoeabs.peaks (7.31, 7.21, 115.43 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 35 + H GLU 37 OK 100 100 100 100 3.2-4.3 2.8/6215=93, 6194/3.9=89...(21) H PHE 67 - H GLU 37 far 8 83 10 - 6.8-9.4 H ASP 30 - H GLU 37 far 0 100 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (2.06, 7.21, 115.43 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.95: * HA ARG 35 + H GLU 37 OK 95 100 100 95 3.9-4.9 6195/3.9=53...(17) HB2 PRO 33 - H GLU 37 poor 17 87 20 - 5.0-8.6 HB3 LYS 34 - H GLU 37 poor 17 68 25 - 4.5-6.2 HB2 LEU 26 - H GLU 37 far 9 92 10 - 4.9-11.8 Violated in 16 structures by 0.33 A. Peak 6217 from nnoeabs.peaks (3.87, 7.21, 115.43 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + H GLU 37 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6218 from nnoeabs.peaks (1.87, 7.21, 115.43 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LYS 36 + H GLU 37 OK 98 100 100 98 3.2-4.5 1.8/6219=56, 6203/3.9=43...(14) HB3 GLU 28 - H GLU 37 far 0 90 0 - 6.1-13.4 HB2 LYS 24 - H GLU 37 far 0 65 0 - 8.5-15.8 Violated in 18 structures by 0.47 A. Peak 6219 from nnoeabs.peaks (2.09, 7.21, 115.43 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + H GLU 37 OK 100 100 100 100 3.3-4.4 1.8/6218=89, 4.5=67...(18) HG2 PRO 33 - H GLU 37 far 15 98 15 - 5.2-8.2 HB2 LEU 26 - H GLU 37 far 9 87 10 - 4.9-11.8 HG3 PRO 33 - H GLU 37 far 0 100 0 - 6.2-9.4 HB3 GLN 25 - H GLU 37 far 0 100 0 - 7.7-13.6 Violated in 17 structures by 0.23 A. Peak 6220 from nnoeabs.peaks (1.41, 7.21, 115.43 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + H GLU 37 OK 100 100 100 100 3.6-4.8 3.0/6218=73, 1.8/6221=70...(28) HB2 ARG 35 + H GLU 37 OK 95 99 100 96 3.7-5.4 3.0/6215=63...(17) HG2 LYS 24 - H GLU 37 far 0 100 0 - 5.9-17.2 Violated in 6 structures by 0.02 A. Peak 6221 from nnoeabs.peaks (1.59, 7.21, 115.43 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 36 + H GLU 37 OK 100 100 100 100 2.2-4.5 3.0/6218=79, 2.9/6223=70...(25) HB2 LEU 66 - H GLU 37 far 0 76 0 - 7.9-10.3 HG3 ARG 124 - H GLU 37 far 0 89 0 - 9.4-18.6 Violated in 1 structures by 0.01 A. Peak 6222 from nnoeabs.peaks (1.73, 7.21, 115.43 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + H GLU 37 OK 100 100 100 100 2.0-4.9 1.8/6223=83, 707/6218=67...(17) HG LEU 66 - H GLU 37 far 0 99 0 - 7.4-11.4 Violated in 7 structures by 0.09 A. Peak 6223 from nnoeabs.peaks (1.82, 7.21, 115.43 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + H GLU 37 OK 100 100 100 100 1.6-3.9 1.8/6222=68, 3.6/6218=58...(26) HD3 LYS 34 - H GLU 37 far 6 60 10 - 5.1-7.7 HD2 LYS 34 - H GLU 37 far 0 60 0 - 5.5-7.4 HB3 LYS 24 - H GLU 37 far 0 73 0 - 7.9-16.0 HB2 ARG 124 - H GLU 37 far 0 83 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 6226 from nnoeabs.peaks (4.02, 7.21, 115.43 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 37 + H GLU 37 OK 100 100 100 100 2.8-2.9 2.8=100 HA GLN 25 - H GLU 37 far 0 78 0 - 9.1-13.5 HA LYS 123 - H GLU 37 far 0 100 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 6227 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.99 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + H GLU 37 OK 97 100 100 97 2.1-3.6 4.0=43, 3.0/6230=41...(18) HB3 GLU 37 + H GLU 37 OK 96 100 100 96 2.5-3.6 4.0=43, 3.0/6230=41...(15) HB3 LYS 34 - H GLU 37 far 0 85 0 - 4.5-6.2 HB2 PRO 33 - H GLU 37 far 0 65 0 - 5.0-8.6 HG3 GLU 122 - H GLU 37 far 0 98 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 37 + H GLU 37 OK 97 100 100 97 2.1-3.6 4.0=42, 3.0/6230=41...(18) * HB3 GLU 37 + H GLU 37 OK 96 100 100 96 2.5-3.6 4.0=42, 3.0/6230=41...(15) HB3 LYS 34 - H GLU 37 far 0 78 0 - 4.5-6.2 HG3 GLU 122 - H GLU 37 far 0 99 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (2.23, 7.21, 115.43 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 37 + H GLU 37 OK 100 100 100 100 2.1-4.1 1.8/6230=79, 774/2.8=64...(17) HB2 GLU 28 - H GLU 37 far 0 90 0 - 7.4-14.7 HG2 GLU 28 - H GLU 37 far 0 95 0 - 8.0-14.0 Violated in 4 structures by 0.03 A. Peak 6230 from nnoeabs.peaks (2.38, 7.21, 115.43 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + H GLU 37 OK 100 100 100 100 2.2-4.0 1.8/6229=65, 780=54...(17) HG3 GLN 25 - H GLU 37 far 0 87 0 - 6.3-12.9 HG2 GLN 25 - H GLU 37 far 0 100 0 - 7.2-14.2 Violated in 11 structures by 0.11 A. Peak 6231 from nnoeabs.peaks (7.87, 7.21, 115.43 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 38 + H GLU 37 OK 99 100 100 99 2.4-3.0 3.6=78, 779/6229=33...(18) Violated in 0 structures by 0.00 A. Peak 6232 from nnoeabs.peaks (8.27, 7.21, 115.43 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 39 + H GLU 37 OK 100 100 100 100 3.5-4.9 6249/6231=87...(14) H ASP 32 - H GLU 37 far 10 97 10 - 5.0-8.9 H GLN 25 - H GLU 37 far 0 100 0 - 8.1-14.3 H VAL 71 - H GLU 37 far 0 68 0 - 9.5-14.1 Violated in 1 structures by 0.00 A. Peak 6233 from nnoeabs.peaks (7.87, 7.87, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + H PHE 38 OK 100 100 - 100 Peak 6234 from nnoeabs.peaks (2.06, 7.87, 118.84 ppm; 4.24 A): 2 out of 5 assignments used, quality = 0.99: * HA ARG 35 + H PHE 38 OK 99 100 100 99 3.3-5.0 6215/6231=63, 11164=45...(19) HB3 LYS 34 + H PHE 38 OK 24 68 90 39 2.9-6.1 3.0/4476=10, 3.4/9785=9...(9) HB2 LEU 26 - H PHE 38 poor 18 92 20 - 3.9-12.0 HB2 PRO 33 - H PHE 38 far 0 87 0 - 6.3-11.0 HG2 GLU 122 - H PHE 38 far 0 83 0 - 8.1-20.7 Violated in 0 structures by 0.00 A. Peak 6235 from nnoeabs.peaks (7.19, 7.87, 118.84 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + H PHE 38 OK 99 100 100 99 3.8-5.1 3.9/6231=70, 10773=66...(14) H GLU 37 + H PHE 38 OK 65 65 100 100 2.4-3.0 3.6=100 QD TYR 27 - H PHE 38 far 5 95 5 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (3.87, 7.87, 118.84 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + H PHE 38 OK 100 100 100 100 4.2-5.5 3.6/6231=100...(14) HA MET 68 - H PHE 38 far 0 65 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 6237 from nnoeabs.peaks (7.21, 7.87, 118.84 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 37 + H PHE 38 OK 100 100 100 100 2.4-3.0 6231=100, 6229/779=34...(18) H LYS 36 + H PHE 38 OK 41 65 75 83 3.8-5.1 3.9/6231=40, 3.6/6234=27...(13) QD TYR 27 - H PHE 38 far 0 93 0 - 5.7-8.0 QD PHE 45 - H PHE 38 far 0 99 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 6238 from nnoeabs.peaks (4.02, 7.87, 118.84 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 37 + H PHE 38 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 123 - H PHE 38 far 0 100 0 - 7.4-16.6 HA GLN 25 - H PHE 38 far 0 78 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 6239 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.99: * HB2 GLU 37 + H PHE 38 OK 92 100 100 92 2.1-3.8 3.0/779=38, 4.6=38...(10) HB3 GLU 37 + H PHE 38 OK 89 100 100 90 2.4-4.0 3.0/779=38, 4.6=38...(8) HB3 LYS 34 - H PHE 38 lone 7 85 65 13 2.9-6.1 3.0/4476=6, 3.4/9785=6 HB2 PRO 33 - H PHE 38 far 0 65 0 - 6.3-11.0 HG3 GLU 122 - H PHE 38 far 0 98 0 - 7.0-19.5 Violated in 2 structures by 0.01 A. Peak 6240 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.99: HB2 GLU 37 + H PHE 38 OK 92 100 100 92 2.1-3.8 3.0/779=38, 4.6=38...(9) * HB3 GLU 37 + H PHE 38 OK 89 100 100 89 2.4-4.0 3.0/779=38, 4.6=38...(8) HB3 LYS 34 - H PHE 38 lone 6 78 65 12 2.9-6.1 3.0/4476=6, 3.4/9785=6 HG3 GLU 122 - H PHE 38 far 0 99 0 - 7.0-19.5 Violated in 2 structures by 0.01 A. Peak 6241 from nnoeabs.peaks (2.23, 7.87, 118.84 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 37 + H PHE 38 OK 100 100 100 100 1.9-4.8 779=100, 1.8/786=74...(8) HB2 GLU 28 - H PHE 38 far 0 90 0 - 9.5-15.2 HG2 GLU 28 - H PHE 38 far 0 95 0 - 9.8-14.8 Violated in 16 structures by 0.33 A. Peak 6242 from nnoeabs.peaks (2.38, 7.87, 118.84 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 37 + H PHE 38 OK 100 100 100 100 1.8-4.9 786=100, 1.8/779=84...(8) HG3 GLN 25 - H PHE 38 far 0 87 0 - 7.9-13.7 HG2 GLN 25 - H PHE 38 far 0 100 0 - 8.1-14.0 HG2 MET 46 - H PHE 38 far 0 100 0 - 9.3-13.0 Violated in 15 structures by 0.21 A. Peak 6243 from nnoeabs.peaks (4.17, 7.87, 118.84 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 38 + H PHE 38 OK 100 100 100 100 2.7-2.9 2.9=100 HA PHE 67 - H PHE 38 far 0 71 0 - 5.1-8.4 HA GLU 120 - H PHE 38 far 0 99 0 - 7.6-15.0 HA PHE 43 - H PHE 38 far 0 60 0 - 8.3-11.4 HB2 SER 44 - H PHE 38 far 0 98 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 6244 from nnoeabs.peaks (2.73, 7.87, 118.84 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + H PHE 38 OK 100 100 100 100 2.3-3.6 3.2=100 HB3 ASP 40 - H PHE 38 far 4 71 5 - 4.7-6.1 HB3 PHE 43 - H PHE 38 far 0 89 0 - 7.1-12.1 HB3 TYR 70 - H PHE 38 far 0 100 0 - 7.7-12.0 HB3 GLU 120 - H PHE 38 far 0 100 0 - 7.7-15.9 HB3 MET 46 - H PHE 38 far 0 99 0 - 8.6-14.5 Violated in 4 structures by 0.06 A. Peak 6245 from nnoeabs.peaks (3.32, 7.87, 118.84 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 38 + H PHE 38 OK 100 100 100 100 2.4-3.6 3.2=100 HD2 ARG 124 - H PHE 38 far 0 78 0 - 8.5-18.3 Violated in 4 structures by 0.06 A. Peak 6246 from nnoeabs.peaks (6.97, 7.87, 118.84 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.91: * QD PHE 38 + H PHE 38 OK 91 100 100 92 2.7-4.2 4.3=60, 6260/6249=51...(10) QE PHE 43 - H PHE 38 far 0 60 0 - 6.9-9.0 QD PHE 23 - H PHE 38 far 0 60 0 - 7.1-16.2 Violated in 12 structures by 0.30 A. Peak 6247 from nnoeabs.peaks (6.28, 7.87, 118.84 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + H PHE 38 OK 100 100 100 100 3.7-6.2 6.3=100 Violated in 0 structures by 0.00 A. Peak 6249 from nnoeabs.peaks (8.27, 7.87, 118.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.98: * H LEU 39 + H PHE 38 OK 98 100 100 98 2.4-3.2 6256=65, 6260/6246=38...(14) H ASP 32 - H PHE 38 far 0 97 0 - 7.2-9.6 H VAL 71 - H PHE 38 far 0 68 0 - 8.1-12.7 H GLN 25 - H PHE 38 far 0 100 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (8.57, 7.87, 118.84 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + H PHE 38 OK 100 100 100 100 3.7-4.4 6269/6249=85...(24) Violated in 0 structures by 0.00 A. Peak 6251 from nnoeabs.peaks (8.27, 8.27, 119.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + H LEU 39 OK 100 100 - 100 Peak 6252 from nnoeabs.peaks (2.06, 8.27, 119.51 ppm; 4.63 A): 3 out of 5 assignments used, quality = 1.00: * HA ARG 35 + H LEU 39 OK 100 100 100 100 2.8-5.4 6234/6249=54...(31) HB2 LEU 26 + H LEU 39 OK 33 92 45 80 3.9-9.5 3.1/10759=38...(12) HB3 LYS 34 + H LEU 39 OK 21 68 55 56 4.4-8.8 4.6/11626=21...(11) HB2 PRO 33 - H LEU 39 far 0 87 0 - 8.6-11.9 HG2 GLU 122 - H LEU 39 far 0 83 0 - 8.8-18.5 Violated in 2 structures by 0.03 A. Peak 6253 from nnoeabs.peaks (3.87, 8.27, 119.51 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 36 + H LEU 39 OK 100 100 100 100 3.3-4.8 658=75, 8104/6267=61...(16) HA MET 68 - H LEU 39 far 0 65 0 - 9.0-12.6 Violated in 3 structures by 0.02 A. Peak 6254 from nnoeabs.peaks (7.21, 8.27, 119.51 ppm; 4.54 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 37 + H LEU 39 OK 100 100 100 100 3.5-4.9 6232=82, 6231/6249=80...(14) H LYS 36 + H LEU 39 OK 65 65 100 99 4.3-5.7 2.8/6253=64, 3.9/6232=50...(20) QD TYR 27 + H LEU 39 OK 37 93 55 71 4.3-7.7 ~4809=27, 8127/6267=21...(12) QD PHE 45 - H LEU 39 far 0 99 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (7.87, 8.27, 119.51 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + H LEU 39 OK 100 100 100 100 2.4-3.2 6249=100, 6246/6260=51...(14) H TYR 119 - H LEU 39 far 0 89 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (4.17, 8.27, 119.51 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 38 + H LEU 39 OK 100 100 100 100 3.4-3.6 3.6=100 HA PHE 67 - H LEU 39 poor 19 71 40 67 4.2-8.0 9868/6260=29...(11) HA PHE 43 - H LEU 39 far 0 60 0 - 6.2-9.4 HA GLU 120 - H LEU 39 far 0 99 0 - 7.7-12.7 HB2 SER 44 - H LEU 39 far 0 98 0 - 8.2-11.1 HB3 SER 44 - H LEU 39 far 0 98 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (2.73, 8.27, 119.51 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 38 + H LEU 39 OK 100 100 100 100 1.8-4.0 4.4=72, 1.8/6259=69...(17) HB3 ASP 40 + H LEU 39 OK 37 71 70 74 4.5-5.8 3.3/6269=59...(6) HB3 PHE 43 - H LEU 39 far 4 89 5 - 4.9-9.8 HB3 TYR 70 - H LEU 39 far 0 100 0 - 5.7-11.2 HB3 GLU 120 - H LEU 39 far 0 100 0 - 6.9-13.4 HB3 MET 46 - H LEU 39 far 0 99 0 - 7.3-12.2 Violated in 0 structures by 0.00 A. Peak 6259 from nnoeabs.peaks (3.32, 8.27, 119.51 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 38 + H LEU 39 OK 100 100 100 100 1.9-4.0 4.4=84, 2.6/6260=73...(15) HD2 PRO 57 - H LEU 39 far 0 85 0 - 8.8-12.4 HD2 ARG 124 - H LEU 39 far 0 78 0 - 9.0-16.4 HD3 PRO 57 - H LEU 39 far 0 90 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 6260 from nnoeabs.peaks (6.97, 8.27, 119.51 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 38 + H LEU 39 OK 99 100 100 99 2.4-4.4 6246/6249=53...(17) QE PHE 43 - H LEU 39 poor 18 60 30 - 4.5-6.3 QD PHE 23 - H LEU 39 far 3 60 5 - 5.0-15.3 Violated in 8 structures by 0.10 A. Peak 6263 from nnoeabs.peaks (3.14, 8.27, 119.51 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + H LEU 39 OK 100 100 100 100 2.6-2.9 2.9=100 HB2 TYR 70 - H LEU 39 far 5 99 5 - 5.8-11.2 Violated in 0 structures by 0.00 A. Peak 6264 from nnoeabs.peaks (0.98, 8.27, 119.51 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + H LEU 39 OK 100 100 100 100 2.4-3.5 3.3=100 QD2 LEU 116 + H LEU 39 OK 28 63 60 74 3.0-7.0 839/3.3=15, 9376/2.9=15...(16) QD1 LEU 116 - H LEU 39 far 15 98 15 - 2.8-8.8 QD1 LEU 29 - H LEU 39 far 4 85 5 - 5.4-10.1 HG3 ARG 35 - H LEU 39 far 4 83 5 - 4.4-8.7 QD2 LEU 69 - H LEU 39 far 0 60 0 - 7.0-11.8 Violated in 0 structures by 0.00 A. Peak 6265 from nnoeabs.peaks (1.38, 8.27, 119.51 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + H LEU 39 OK 100 100 100 100 3.0-3.6 3.3=100 HB2 ARG 35 - H LEU 39 far 3 63 5 - 5.1-6.9 HG LEU 116 - H LEU 39 far 0 68 0 - 5.7-10.4 HB2 LEU 69 - H LEU 39 far 0 99 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 6266 from nnoeabs.peaks (1.77, 8.27, 119.51 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.99: * HG LEU 39 + H LEU 39 OK 99 100 100 99 1.7-2.9 2.1/6267=66, 2.1/861=62...(15) HB3 ARG 35 - H LEU 39 far 15 100 15 - 4.0-6.7 HD2 LYS 34 - H LEU 39 far 8 83 10 - 3.7-9.5 HD3 LYS 34 - H LEU 39 far 4 83 5 - 4.7-10.4 HB3 LYS 24 - H LEU 39 far 0 71 0 - 8.7-15.0 HB2 ARG 124 - H LEU 39 far 0 60 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 6267 from nnoeabs.peaks (0.02, 8.27, 119.51 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + H LEU 39 OK 100 100 100 100 3.4-4.0 2.1/6266=70, 2.1/861=65...(19) Violated in 5 structures by 0.03 A. Peak 6268 from nnoeabs.peaks (0.67, 8.27, 119.51 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + H LEU 39 OK 100 100 100 100 1.6-3.7 861=86, 2.1/6266=69...(15) QD2 LEU 66 + H LEU 39 OK 49 100 55 89 4.1-6.9 822/2.9=25, 859/6267=25...(21) HB3 LEU 116 - H LEU 39 far 0 97 0 - 5.2-12.0 Violated in 0 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (8.57, 8.27, 119.51 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.98: * H ASP 40 + H LEU 39 OK 98 100 100 98 2.4-3.3 4.1=69, 6250/6249=32...(14) H LEU 72 - H LEU 39 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 6271 from nnoeabs.peaks (8.57, 8.57, 116.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ASP 40 + H ASP 40 OK 100 100 - 100 H LYS 85 + H LYS 85 OK 76 76 - 100 H LEU 72 + H LEU 72 OK 67 67 - 100 Peak 6272 from nnoeabs.peaks (3.87, 8.57, 116.81 ppm; 6.12 A): 3 out of 4 assignments used, quality = 1.00: * HA LYS 36 + H ASP 40 OK 100 100 100 100 2.7-4.9 6253/6269=87...(21) HA LEU 72 + H LEU 72 OK 50 50 100 100 2.7-2.8 2.9=100 HA MET 68 + H LEU 72 OK 37 37 100 100 1.9-4.1 4.6/8454=87...(27) HA LYS 36 - H LEU 72 far 0 68 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 6273 from nnoeabs.peaks (4.02, 8.57, 116.81 ppm; 4.04 A): 3 out of 7 assignments used, quality = 1.00: * HA GLU 37 + H ASP 40 OK 98 100 100 98 3.6-4.5 756=54, 757/3.3=45...(16) HA GLU 81 + H LYS 85 OK 83 84 100 99 3.8-4.6 6919/3.1=63, 756=46...(12) HA LEU 69 + H LEU 72 OK 44 44 100 98 3.9-4.7 4.9/9874=34, 3.6/6716=30...(26) HB2 SER 138 - H LYS 85 far 0 57 0 - 8.1-13.7 HA GLN 25 - H LEU 72 far 0 46 0 - 8.1-13.9 HB3 SER 138 - H LYS 85 far 0 57 0 - 8.2-12.7 HA GLN 25 - H ASP 40 far 0 78 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 6274 from nnoeabs.peaks (7.87, 8.57, 116.81 ppm; 6.12 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 38 + H ASP 40 OK 100 100 100 100 3.7-4.4 6250=100, 6249/6269=98...(24) H ILE 83 + H LYS 85 OK 48 48 100 100 3.6-4.2 4.4/9982=68, 3.6/6949=63...(15) HD22 ASN 139 - H LYS 85 poor 20 57 35 - 6.0-12.8 H ALA 135 - H LYS 85 far 0 63 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 6275 from nnoeabs.peaks (4.17, 8.57, 116.81 ppm; 4.79 A): 2 out of 15 assignments used, quality = 1.00: * HA PHE 38 + H ASP 40 OK 100 100 100 100 3.9-5.3 3.6/6269=76, 795/6293=66...(19) HG1 THR 74 + H LEU 72 OK 68 68 100 100 4.7-5.8 8503/3.6=77, 8572/3.0=76...(25) HA PHE 67 - H LEU 72 poor 16 41 40 - 5.5-7.5 HA PHE 43 - H ASP 40 far 0 60 0 - 6.6-8.1 HB2 SER 44 - H ASP 40 far 0 98 0 - 6.6-10.0 HA PHE 67 - H ASP 40 far 0 71 0 - 6.9-10.7 HB3 SER 44 - H ASP 40 far 0 98 0 - 7.0-9.8 HA TRP 88 - H LYS 85 far 0 84 0 - 7.1-8.1 HA LYS 76 - H LEU 72 far 0 54 0 - 7.8-9.3 HA TRP 88 - H LEU 72 far 0 68 0 - 7.8-9.1 HA GLU 120 - H LEU 72 far 0 66 0 - 8.3-10.4 HA LYS 76 - H LYS 85 far 0 68 0 - 8.5-11.1 HA3 GLY 125 - H LEU 72 far 0 57 0 - 9.1-14.1 HA LEU 126 - H LEU 72 far 0 50 0 - 9.2-12.8 HA LEU 64 - H LEU 72 far 0 68 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 6276 from nnoeabs.peaks (8.27, 8.57, 116.81 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 39 + H ASP 40 OK 100 100 100 100 2.4-3.3 6269=100, 6249/6250=35...(14) H VAL 71 + H LEU 72 OK 39 39 100 100 2.5-3.0 3.4=100 H GLN 25 - H ASP 40 far 0 100 0 - 7.3-14.5 H GLN 25 - H LEU 72 far 0 68 0 - 7.4-15.5 H ASP 32 - H ASP 40 far 0 97 0 - 8.9-11.9 H ASP 32 - H LEU 72 far 0 63 0 - 9.3-14.8 H LEU 39 - H LEU 72 far 0 68 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 6277 from nnoeabs.peaks (3.14, 8.57, 116.81 ppm; 6.37 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 39 + H ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 80 + H LYS 85 OK 81 81 100 100 6.3-7.0 6918/3.1=96, ~9964=63...(10) HB2 TYR 70 + H LEU 72 OK 66 66 100 100 5.3-7.0 8501/3.6=99, 6724/3.4=96...(10) HA LEU 79 - H LYS 85 poor 20 67 30 - 7.3-8.6 HA LEU 79 - H LEU 72 poor 13 53 45 54 6.9-8.7 9987/9980=36...(4) HD2 ARG 109 - H LYS 85 poor 9 44 20 - 7.2-10.8 HD3 ARG 145 - H LYS 85 far 5 52 10 - 5.9-26.0 HD2 ARG 145 - H LYS 85 far 5 50 10 - 5.2-25.2 HB2 TYR 70 - H ASP 40 far 0 99 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 6278 from nnoeabs.peaks (0.98, 8.57, 116.81 ppm; 4.90 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 39 + H ASP 40 OK 100 100 100 100 2.3-3.1 4.3=100 QD1 LEU 29 + H LEU 72 OK 23 51 50 91 4.6-8.9 8071=64, 9896/2103=38...(10) QD2 LEU 116 + H ASP 40 OK 21 63 50 68 4.5-7.6 9376/3.6=18, 839/4.3=17...(12) QD1 LEU 116 - H LEU 72 far 10 64 15 - 5.9-8.1 QD2 LEU 69 - H LEU 72 poor 8 34 25 - 5.3-7.4 QD1 LEU 116 - H ASP 40 far 5 98 5 - 5.1-9.6 HG3 ARG 35 - H ASP 40 far 0 83 0 - 6.5-10.1 QD1 LEU 29 - H ASP 40 far 0 85 0 - 7.0-11.8 QD2 LEU 116 - H LEU 72 far 0 36 0 - 7.4-10.5 HG12 ILE 136 - H LYS 85 far 0 78 0 - 7.8-12.3 HG3 ARG 35 - H LEU 72 far 0 50 0 - 7.9-14.1 QD2 LEU 69 - H ASP 40 far 0 60 0 - 8.3-13.4 QD2 LEU 69 - H LYS 85 far 0 44 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (1.38, 8.57, 116.81 ppm; 3.68 A): 2 out of 11 assignments used, quality = 0.99: * HB3 LEU 39 + H ASP 40 OK 97 100 100 97 3.2-4.2 4.3=63, 3.3/6269=52...(16) HG2 LYS 86 + H LYS 85 OK 66 73 95 94 3.9-5.5 6982/6969=51...(14) HB VAL 82 - H LYS 85 far 12 82 15 - 5.1-5.6 HB2 LEU 69 - H LEU 72 far 0 66 0 - 5.9-6.6 HB2 ARG 35 - H ASP 40 far 0 63 0 - 6.7-8.3 HB2 ARG 109 - H LYS 85 far 0 83 0 - 6.7-9.5 HB2 ARG 35 - H LEU 72 far 0 36 0 - 7.5-14.5 HG LEU 116 - H ASP 40 far 0 68 0 - 7.6-11.6 HB VAL 82 - H LEU 72 far 0 67 0 - 8.0-9.6 HG LEU 116 - H LEU 72 far 0 39 0 - 9.5-11.9 HB3 LEU 39 - H LEU 72 far 0 68 0 - 9.9-16.5 Violated in 6 structures by 0.03 A. Peak 6280 from nnoeabs.peaks (1.77, 8.57, 116.81 ppm; 3.66 A): 4 out of 17 assignments used, quality = 1.00: * HG LEU 39 + H ASP 40 OK 96 100 100 96 2.4-4.3 852=52, 6266/6269=47...(13) HG LEU 72 + H LEU 72 OK 61 61 100 100 2.7-4.5 2.1/2141=78, 2.1/2149=74...(44) HB ILE 83 + H LYS 85 OK 59 63 100 94 4.7-5.1 6924/3.1=41, ~6925=31...(15) HD3 LYS 86 + H LYS 85 OK 26 46 65 87 2.8-6.1 1.8/6959=27...(11) HG LEU 95 - H LEU 72 far 3 59 5 - 4.7-8.7 HB3 ARG 35 - H ASP 40 far 0 100 0 - 5.5-8.4 HD2 LYS 34 - H LEU 72 far 0 50 0 - 6.2-18.8 HB3 ARG 35 - H LEU 72 far 0 67 0 - 6.3-15.8 HD2 LYS 34 - H ASP 40 far 0 83 0 - 6.4-10.4 HB2 ARG 124 - H LEU 72 far 0 34 0 - 6.5-9.3 HB3 LYS 24 - H LEU 72 far 0 41 0 - 6.5-15.9 HD3 LYS 34 - H LEU 72 far 0 50 0 - 6.9-18.8 HB3 ARG 145 - H LYS 85 far 0 65 0 - 7.0-24.5 HD3 LYS 34 - H ASP 40 far 0 83 0 - 7.2-11.3 HB3 LYS 24 - H ASP 40 far 0 71 0 - 9.0-17.1 HG LEU 39 - H LEU 72 far 0 68 0 - 9.7-14.2 HB3 ARG 55 - H ASP 40 far 0 100 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 6281 from nnoeabs.peaks (0.02, 8.57, 116.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 39 + H ASP 40 OK 100 100 100 100 3.5-4.8 860=94, 6267/6269=82...(18) QD1 LEU 39 - H LEU 72 far 0 68 0 - 7.0-12.2 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (0.67, 8.57, 116.81 ppm; 4.05 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 39 + H ASP 40 OK 99 100 100 99 3.7-4.7 10755=63, 862/3.6=60...(18) QD1 ILE 83 + H LYS 85 OK 76 81 95 98 4.7-6.3 6928/3.1=62, ~6927=33...(15) QD2 LEU 66 + H ASP 40 OK 25 100 30 83 4.7-9.0 822/3.6=26, 843/4.3=20...(16) QD2 LEU 39 - H LEU 72 far 0 68 0 - 6.5-11.2 HB3 LEU 116 - H ASP 40 far 0 97 0 - 7.0-12.5 QD1 ILE 83 - H LEU 72 far 0 66 0 - 8.0-10.5 HB3 LEU 116 - H LEU 72 far 0 62 0 - 8.2-11.3 QD2 LEU 66 - H LEU 72 far 0 68 0 - 8.3-10.0 Violated in 9 structures by 0.07 A. Peak 6283 from nnoeabs.peaks (4.42, 8.57, 116.81 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 40 + H ASP 40 OK 100 100 100 100 2.7-2.9 2.9=100 HA ASN 84 + H LYS 85 OK 79 79 100 100 3.4-3.5 3.6=100 HA PRO 33 - H ASP 40 far 0 93 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (2.83, 8.57, 116.81 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 40 + H ASP 40 OK 100 100 100 100 2.1-3.6 3.3=100 HB3 ASP 41 - H ASP 40 far 0 63 0 - 5.1-6.5 HB2 ASN 139 - H LYS 85 far 0 83 0 - 6.7-14.4 HB3 ASN 139 - H LYS 85 far 0 57 0 - 7.1-14.6 Violated in 1 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (2.75, 8.57, 116.81 ppm; 3.36 A): 3 out of 18 assignments used, quality = 1.00: * HB3 ASP 40 + H ASP 40 OK 100 100 100 100 2.2-3.4 3.3=100 HB3 ASN 84 + H LYS 85 OK 44 48 100 92 3.4-4.4 1.8/2560=39, 4.7=38...(12) HB2 ASP 41 + H ASP 40 OK 25 87 45 64 4.7-6.3 3.8/6293=39, 4.5/6305=19...(9) HE3 LYS 76 - H LYS 85 far 12 80 15 - 4.5-8.6 HB2 PHE 38 - H ASP 40 far 11 71 15 - 4.7-6.3 HB3 PHE 43 - H ASP 40 far 5 99 5 - 4.2-8.3 HB3 TYR 70 - H LEU 72 far 0 41 0 - 4.9-6.9 HE2 LYS 76 - H LYS 85 far 0 83 0 - 5.4-9.2 HE3 LYS 76 - H LEU 72 far 0 65 0 - 7.1-9.5 HB3 GLU 120 - H LEU 72 far 0 36 0 - 7.5-11.1 HE2 LYS 76 - H LEU 72 far 0 67 0 - 7.5-9.9 HB2 ASN 96 - H LEU 72 far 0 56 0 - 7.9-12.9 HB3 TYR 119 - H ASP 40 far 0 63 0 - 8.4-12.1 HB3 TYR 70 - H ASP 40 far 0 71 0 - 8.6-14.2 HB3 GLU 120 - H ASP 40 far 0 63 0 - 9.3-15.5 HG3 MET 113 - H LYS 85 far 0 82 0 - 9.7-13.3 HB3 TYR 119 - H LEU 72 far 0 36 0 - 9.9-14.9 HB2 PHE 38 - H LEU 72 far 0 41 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (7.38, 8.57, 116.81 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 41 + H ASP 40 OK 100 100 100 100 2.7-3.2 6293=100, 6295/3.3=30...(12) QD PHE 43 + H ASP 40 OK 36 63 85 68 3.9-5.2 ~875=18, 873/2.9=17...(12) H GLY 77 - H LEU 72 far 0 53 0 - 7.8-8.6 H GLY 77 - H LYS 85 far 0 67 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 6287 from nnoeabs.peaks (8.64, 8.57, 116.81 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 42 + H ASP 40 OK 100 100 100 100 3.6-4.3 6305=100, 6300/6293=90...(16) H LEU 69 + H LEU 72 OK 67 67 100 100 4.3-5.0 6720/6732=80...(25) H ILE 56 - H ASP 40 far 0 81 0 - 7.9-15.9 Violated in 0 structures by 0.00 A. Peak 6288 from nnoeabs.peaks (7.38, 7.38, 121.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + H ASP 41 OK 100 100 - 100 Peak 6289 from nnoeabs.peaks (4.02, 7.38, 121.08 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.97: * HA GLU 37 + H ASP 41 OK 97 100 100 97 3.0-5.0 4.9/795=58, 757/4.4=57...(7) HA LYS 123 - H ASP 41 far 0 100 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 6290 from nnoeabs.peaks (4.17, 7.38, 121.08 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.99: * HA PHE 38 + H ASP 41 OK 98 100 100 98 3.5-4.6 795=89, 4.9/6289=32...(10) HB2 SER 44 + H ASP 41 OK 42 98 45 95 4.8-7.6 895/2.9=33, 10730=23...(20) HB3 SER 44 - H ASP 41 far 5 98 5 - 5.6-7.9 HA PHE 43 - H ASP 41 far 0 60 0 - 6.9-7.6 HA PHE 67 - H ASP 41 far 0 71 0 - 8.4-12.3 HA GLU 120 - H ASP 41 far 0 99 0 - 9.8-13.2 Violated in 4 structures by 0.01 A. Peak 6292 from nnoeabs.peaks (3.14, 7.38, 121.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + H ASP 41 OK 100 100 100 100 4.3-5.7 3.6/6293=100...(4) Violated in 0 structures by 0.00 A. Peak 6293 from nnoeabs.peaks (8.57, 7.38, 121.08 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.94: * H ASP 40 + H ASP 41 OK 94 100 100 94 2.7-3.2 6286=69, 3.3/6295=29...(12) Violated in 0 structures by 0.00 A. Peak 6294 from nnoeabs.peaks (4.42, 7.38, 121.08 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 40 + H ASP 41 OK 100 100 100 100 3.5-3.6 3.6=100 HA PRO 33 - H ASP 41 far 0 93 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 6295 from nnoeabs.peaks (2.83, 7.38, 121.08 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.96: * HB2 ASP 40 + H ASP 41 OK 90 100 100 90 2.1-3.7 4.4=61, 3.3/6293=55...(8) HB3 ASP 41 + H ASP 41 OK 60 63 100 96 2.6-3.4 3.8=92, 4.5/6300=38...(5) Violated in 0 structures by 0.00 A. Peak 6296 from nnoeabs.peaks (2.75, 7.38, 121.08 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.98: * HB3 ASP 40 + H ASP 41 OK 91 100 100 91 1.8-3.8 4.4=57, 3.3/6293=53...(8) HB2 ASP 41 + H ASP 41 OK 82 87 100 94 2.1-3.6 3.8=87, 4.5/6300=37...(7) HB3 PHE 43 - H ASP 41 far 5 99 5 - 5.0-7.9 HB2 PHE 38 - H ASP 41 far 0 71 0 - 5.5-6.7 HB3 TYR 119 - H ASP 41 far 0 63 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (4.46, 7.38, 121.08 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H ASP 41 OK 100 100 100 100 2.7-2.9 2.9=100 HA SER 44 - H ASP 41 far 0 97 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (2.77, 7.38, 121.08 ppm; 3.54 A): 3 out of 5 assignments used, quality = 0.99: * HB2 ASP 41 + H ASP 41 OK 91 100 100 91 2.1-3.6 3.8=81, 4.5/6300=35...(7) HB3 ASP 40 + H ASP 41 OK 76 87 100 88 1.8-3.8 4.4=53, 3.3/6293=50...(7) HB3 ASP 41 + H ASP 41 OK 59 65 100 89 2.6-3.4 3.8=81, 4.5/6300=35...(5) HB3 PHE 43 - H ASP 41 far 3 68 5 - 5.0-7.9 HB3 TYR 119 - H ASP 41 far 0 97 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (2.80, 7.38, 121.08 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.99: * HB3 ASP 41 + H ASP 41 OK 92 100 100 92 2.6-3.4 3.8=84, 4.5/6300=36...(5) HB2 ASP 41 + H ASP 41 OK 60 65 100 91 2.1-3.6 3.8=84, 4.5/6300=36...(6) HB2 ASP 40 + H ASP 41 OK 55 63 100 88 2.1-3.7 4.4=55, 3.3/6293=52...(8) HB3 TYR 119 - H ASP 41 far 0 89 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 6300 from nnoeabs.peaks (8.64, 7.38, 121.08 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 42 + H ASP 41 OK 98 100 100 98 2.4-2.9 3.7=90, 6305/6293=26...(13) H ILE 56 - H ASP 41 far 0 81 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (8.76, 7.38, 121.08 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 43 + H ASP 41 OK 99 100 100 99 4.3-5.1 6324/6300=84, 6322=61...(10) Violated in 0 structures by 0.00 A. Peak 6302 from nnoeabs.peaks (8.64, 8.64, 121.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + H LEU 42 OK 100 100 - 100 Peak 6303 from nnoeabs.peaks (4.17, 8.64, 121.36 ppm; 5.86 A): 4 out of 6 assignments used, quality = 1.00: * HA PHE 38 + H LEU 42 OK 100 100 100 100 2.2-5.7 795/6300=87, 4.9/6304=63...(14) HB2 SER 44 + H LEU 42 OK 97 98 100 99 4.3-6.9 3.9/6342=78, 9816/2.9=63...(12) HB3 SER 44 + H LEU 42 OK 91 98 95 98 5.3-7.4 3.9/6342=78, ~9816=52...(10) HA PHE 43 + H LEU 42 OK 60 60 100 100 5.2-5.5 2.8/6324=98, 3.6/6342=82...(10) HA PHE 67 - H LEU 42 far 4 71 5 - 7.0-11.4 HA GLU 120 - H LEU 42 far 0 99 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 6304 from nnoeabs.peaks (3.14, 8.64, 121.36 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 39 + H LEU 42 OK 99 100 100 99 3.1-4.8 3.6/6305=57...(14) HB2 TYR 70 - H LEU 42 far 0 99 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (8.57, 8.64, 121.36 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 40 + H LEU 42 OK 100 100 100 100 3.6-4.3 6293/6300=90...(16) Violated in 0 structures by 0.00 A. Peak 6306 from nnoeabs.peaks (4.42, 8.64, 121.36 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + H LEU 42 OK 100 100 100 100 4.0-5.2 3.6/6300=100...(8) Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (7.38, 8.64, 121.36 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 41 + H LEU 42 OK 100 100 100 100 2.4-2.9 3.7=100 QD PHE 43 + H LEU 42 OK 38 63 90 67 3.7-5.6 4.3/6324=38, 5.0/6342=26...(10) Violated in 0 structures by 0.00 A. Peak 6308 from nnoeabs.peaks (4.46, 8.64, 121.36 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H LEU 42 OK 100 100 100 100 3.4-3.6 3.6=100 HA SER 44 + H LEU 42 OK 61 97 65 96 6.4-7.2 2.9/6342=83, ~9816=37...(7) Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (2.77, 8.64, 121.36 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ASP 41 + H LEU 42 OK 95 100 100 95 3.2-3.8 4.5=85, 3.8/6300=61...(9) HB3 ASP 40 + H LEU 42 OK 75 87 100 86 4.2-5.6 4.4/6300=53, 3.3/6305=41...(10) HB3 ASP 41 + H LEU 42 OK 62 65 100 95 2.4-3.5 4.5=85, 3.8/6300=61...(6) HB3 TYR 119 - H LEU 42 far 5 97 5 - 5.5-8.5 HB3 PHE 43 - H LEU 42 far 3 68 5 - 4.7-6.5 Violated in 0 structures by 0.00 A. Peak 6310 from nnoeabs.peaks (2.80, 8.64, 121.36 ppm; 4.50 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ASP 41 + H LEU 42 OK 100 100 100 100 2.4-3.5 4.5=100 HB2 ASP 41 + H LEU 42 OK 65 65 100 100 3.2-3.8 4.5=100 HB2 ASP 40 + H LEU 42 OK 56 63 100 90 4.3-5.7 4.4/6300=59, 3.3/6305=46...(8) HB3 TYR 119 - H LEU 42 far 9 89 10 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 6311 from nnoeabs.peaks (3.45, 8.64, 121.36 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H LEU 42 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 PHE 45 + H LEU 42 OK 44 92 50 96 4.7-8.0 ~918=43, ~918=37...(20) HB2 TYR 117 - H LEU 42 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6312 from nnoeabs.peaks (-0.23, 8.64, 121.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + H LEU 42 OK 100 100 100 100 2.0-2.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 6313 from nnoeabs.peaks (0.87, 8.64, 121.36 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + H LEU 42 OK 100 100 100 100 2.2-3.5 3.8=100 QG2 ILE 56 - H LEU 42 far 0 100 0 - 8.5-14.0 QD1 LEU 64 - H LEU 42 far 0 98 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (0.81, 8.64, 121.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + H LEU 42 OK 100 100 100 100 3.9-4.7 934/3.8=83, 2.1/6316=78...(10) Violated in 11 structures by 0.07 A. Peak 6315 from nnoeabs.peaks (0.52, 8.64, 121.36 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + H LEU 42 OK 100 100 100 100 3.3-4.4 4.4=100 Violated in 1 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (0.31, 8.64, 121.36 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + H LEU 42 OK 100 100 100 100 2.1-4.4 2.1/6314=68, 5.1=60...(16) Violated in 1 structures by 0.01 A. Peak 6317 from nnoeabs.peaks (8.76, 8.64, 121.36 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H LEU 42 OK 100 100 100 100 2.7-3.1 6324=100, 6327/3.8=45...(19) Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (8.76, 8.76, 116.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H PHE 43 OK 100 100 - 100 Peak 6320 from nnoeabs.peaks (3.14, 8.76, 116.67 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 39 + H PHE 43 OK 100 100 100 100 2.7-5.3 6304/6324=88...(8) HB2 TYR 70 - H PHE 43 far 0 99 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 6322 from nnoeabs.peaks (7.38, 8.76, 116.67 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 41 + H PHE 43 OK 100 100 100 100 4.3-5.1 6301=93, 6300/6324=82...(10) QD PHE 43 + H PHE 43 OK 63 63 100 100 1.7-3.3 4.3=100 H ARG 49 - H PHE 43 far 0 99 0 - 9.1-10.1 H LYS 114 - H PHE 43 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 6323 from nnoeabs.peaks (4.46, 8.76, 116.67 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + H PHE 43 OK 100 100 100 100 4.3-5.3 894/3.3=100, 3.6/6324=99...(8) HA SER 44 + H PHE 43 OK 96 97 100 99 5.4-5.6 3.6/6338=88, ~6353=40...(6) Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (8.64, 8.76, 116.67 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + H PHE 43 OK 100 100 100 100 2.7-3.1 6317=99, 3.8/6327=45...(19) H ILE 56 - H PHE 43 far 0 81 0 - 7.5-14.3 Violated in 0 structures by 0.00 A. Peak 6325 from nnoeabs.peaks (3.45, 8.76, 116.67 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H PHE 43 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 PHE 45 + H PHE 43 OK 40 92 45 97 5.4-8.5 3.5/6338=52, ~11210=42...(15) HB2 TYR 117 - H PHE 43 far 0 100 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (-0.23, 8.76, 116.67 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + H PHE 43 OK 100 100 100 100 2.3-4.1 4.5=94, 1.8/6327=82...(21) Violated in 0 structures by 0.00 A. Peak 6327 from nnoeabs.peaks (0.87, 8.76, 116.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + H PHE 43 OK 100 100 100 100 2.0-3.8 4.5=82, 1.8/6326=72...(18) QG2 ILE 56 - H PHE 43 far 0 100 0 - 7.7-11.8 QD1 LEU 64 - H PHE 43 far 0 98 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 6328 from nnoeabs.peaks (0.81, 8.76, 116.67 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 42 + H PHE 43 OK 100 100 100 100 2.6-4.8 2.1/6329=79, 2.1/6330=79...(14) Violated in 2 structures by 0.02 A. Peak 6329 from nnoeabs.peaks (0.52, 8.76, 116.67 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + H PHE 43 OK 100 100 100 100 2.4-4.5 2.1/6330=74, 914/3.6=69...(21) Violated in 2 structures by 0.01 A. Peak 6330 from nnoeabs.peaks (0.31, 8.76, 116.67 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + H PHE 43 OK 100 100 100 100 2.2-4.6 2.1/6329=74, 2.1/6328=69...(20) Violated in 4 structures by 0.02 A. Peak 6331 from nnoeabs.peaks (4.20, 8.76, 116.67 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 43 + H PHE 43 OK 100 100 100 100 2.6-2.7 2.8=100 HA PHE 38 - H PHE 43 poor 12 60 20 - 4.1-7.8 HA PHE 45 - H PHE 43 far 0 83 0 - 7.0-7.7 HA PHE 67 - H PHE 43 far 0 100 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 6332 from nnoeabs.peaks (2.69, 8.76, 116.67 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + H PHE 43 OK 100 100 100 100 2.3-3.6 3.8=100 HB3 TYR 115 - H PHE 43 far 15 100 15 - 4.8-7.4 Violated in 0 structures by 0.00 A. Peak 6333 from nnoeabs.peaks (2.74, 8.76, 116.67 ppm; 4.23 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PHE 43 + H PHE 43 OK 100 100 100 100 2.3-3.6 3.8=100 HB3 MET 46 + H PHE 43 OK 42 71 75 79 3.8-6.2 ~971=37, 965/2.8=17...(12) HB3 ASP 40 - H PHE 43 poor 17 99 25 69 5.2-6.5 4.4/6301=34...(9) HB2 PHE 38 - H PHE 43 lone 4 89 25 19 4.0-9.0 2072/6320=8...(4) HB2 ASP 41 - H PHE 43 far 3 68 5 - 5.7-6.5 HB3 GLU 120 - H PHE 43 far 0 83 0 - 8.2-14.4 HB3 TYR 70 - H PHE 43 far 0 89 0 - 8.6-13.4 HB2 ASN 54 - H PHE 43 far 0 100 0 - 9.3-12.0 HE2 LYS 114 - H PHE 43 far 0 95 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 6334 from nnoeabs.peaks (7.35, 8.76, 116.67 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 43 + H PHE 43 OK 100 100 100 100 1.7-3.3 4.3=100 H ASP 41 + H PHE 43 OK 65 65 100 99 4.3-5.1 3.7/6324=86, 6301=52...(10) Violated in 0 structures by 0.00 A. Peak 6337 from nnoeabs.peaks (7.82, 8.76, 116.67 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * H SER 44 + H PHE 43 OK 100 100 100 100 2.8-3.1 3.3=100 H ARG 55 - H PHE 43 far 0 73 0 - 8.4-12.5 H LEU 26 - H PHE 43 far 0 97 0 - 9.2-13.6 H TYR 27 - H PHE 43 far 0 100 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 6338 from nnoeabs.peaks (8.80, 8.76, 116.67 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H PHE 43 OK 100 100 100 100 4.3-5.3 6359=100, 917/3.6=62...(17) Violated in 0 structures by 0.00 A. Peak 6339 from nnoeabs.peaks (7.82, 7.82, 115.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H SER 44 OK 100 100 - 100 Peak 6340 from nnoeabs.peaks (4.42, 7.82, 115.84 ppm; 6.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + H SER 44 OK 100 100 100 100 4.2-6.1 4.9/894=83, 875/4.5=75...(10) Violated in 0 structures by 0.00 A. Peak 6341 from nnoeabs.peaks (4.46, 7.82, 115.84 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H SER 44 OK 97 97 100 100 2.8-2.9 2.9=100 * HA ASP 41 + H SER 44 OK 97 100 100 97 3.5-4.0 894=79, 3.6/6342=37...(12) Violated in 0 structures by 0.00 A. Peak 6342 from nnoeabs.peaks (8.64, 7.82, 115.84 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 42 + H SER 44 OK 99 100 100 99 3.6-4.5 6324/3.3=76, 3.6/894=69...(15) H ILE 56 - H SER 44 far 0 81 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 6343 from nnoeabs.peaks (3.45, 7.82, 115.84 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H SER 44 OK 100 100 100 100 3.7-4.4 2.9/6342=72, 917/3.2=55...(13) HB3 PHE 45 + H SER 44 OK 90 92 100 98 4.4-6.4 1.8/11210=75...(10) HB2 TYR 117 - H SER 44 far 0 100 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 6344 from nnoeabs.peaks (8.76, 7.82, 115.84 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H SER 44 OK 100 100 100 100 2.8-3.1 3.3=100 Violated in 0 structures by 0.00 A. Peak 6345 from nnoeabs.peaks (4.20, 7.82, 115.84 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H SER 44 OK 100 100 100 100 3.4-3.6 3.6=100 HA PHE 45 - H SER 44 far 8 83 10 - 5.1-5.4 HA PHE 38 - H SER 44 far 0 60 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 6346 from nnoeabs.peaks (2.69, 7.82, 115.84 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 43 + H SER 44 OK 100 100 100 100 2.4-3.4 4.5=100 HB3 TYR 115 - H SER 44 far 0 100 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (2.74, 7.82, 115.84 ppm; 4.88 A): 4 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + H SER 44 OK 100 100 100 100 2.9-4.2 4.5=100 HB2 ASP 41 + H SER 44 OK 66 68 100 96 5.4-6.3 3.0/894=79, 4.5/6342=52...(10) HB3 MET 46 + H SER 44 OK 62 71 100 87 4.2-6.1 4.0/6355=58, 3.0/9793=27...(11) HB3 ASP 40 + H SER 44 OK 26 99 35 74 5.8-7.2 3.0/6340=41...(9) HB2 PHE 38 - H SER 44 far 0 89 0 - 6.6-10.8 HB2 ASN 54 - H SER 44 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 6348 from nnoeabs.peaks (7.35, 7.82, 115.84 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 43 + H SER 44 OK 100 100 100 100 3.8-4.6 5.0=100 H ASP 41 + H SER 44 OK 65 65 100 100 4.9-5.6 2.9/894=98, 3.7/6342=85...(13) Violated in 0 structures by 0.00 A. Peak 6351 from nnoeabs.peaks (4.47, 7.82, 115.84 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 41 + H SER 44 OK 94 97 100 96 3.5-4.0 894=75, 3.6/6342=36...(12) Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (4.16, 7.82, 115.84 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * HB2 SER 44 + H SER 44 OK 92 100 100 92 2.1-3.5 3.9=61, 1.8/1006=33...(15) HB3 SER 44 + H SER 44 OK 91 100 100 91 2.2-3.6 3.9=61, 1.8/1006=33...(14) HA PHE 38 - H SER 44 far 0 98 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 6353 from nnoeabs.peaks (4.16, 7.82, 115.84 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: HB2 SER 44 + H SER 44 OK 92 100 100 92 2.1-3.5 3.9=61, 1.8/1006=33...(15) * HB3 SER 44 + H SER 44 OK 91 100 100 91 2.2-3.6 3.9=61, 1.8/1006=33...(14) HA PHE 38 - H SER 44 far 0 98 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (8.80, 7.82, 115.84 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H SER 44 OK 100 100 100 100 2.5-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 6355 from nnoeabs.peaks (8.54, 7.82, 115.84 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.99: * H MET 46 + H SER 44 OK 99 100 100 99 3.3-4.1 4.4/11210=44, ~6395=39...(16) H LYS 48 - H SER 44 far 3 57 5 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 6356 from nnoeabs.peaks (8.80, 8.80, 124.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H PHE 45 OK 100 100 - 100 Peak 6357 from nnoeabs.peaks (4.46, 8.80, 124.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: HA SER 44 + H PHE 45 OK 97 97 100 100 3.5-3.6 3.6=100 * HA ASP 41 + H PHE 45 OK 95 100 100 95 3.5-5.3 894/3.2=80, 895/4.6=32...(7) Violated in 0 structures by 0.00 A. Peak 6358 from nnoeabs.peaks (3.45, 8.80, 124.73 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H PHE 45 OK 98 100 100 98 3.0-3.9 918/3.5=50, 917=36...(13) HB3 PHE 45 + H PHE 45 OK 92 92 100 100 2.2-3.6 3.5=100 HB2 TYR 117 - H PHE 45 far 0 100 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 6359 from nnoeabs.peaks (8.76, 8.80, 124.73 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 43 + H PHE 45 OK 100 100 100 100 4.3-5.3 6338=100, 3.6/917=62...(17) Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (4.20, 8.80, 124.73 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.98: * HA PHE 43 + H PHE 45 OK 88 100 100 88 4.7-5.6 2.8/6359=42, 4.9/917=29...(13) HA PHE 45 + H PHE 45 OK 83 83 100 100 2.8-2.9 2.8=100 HA PHE 38 - H PHE 45 far 0 60 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 6361 from nnoeabs.peaks (7.82, 8.80, 124.73 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H PHE 45 OK 100 100 100 100 2.5-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 6362 from nnoeabs.peaks (4.47, 8.80, 124.73 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H PHE 45 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 41 + H PHE 45 OK 91 97 100 94 3.5-5.3 894/3.2=77, 895/4.6=31...(7) Violated in 0 structures by 0.00 A. Peak 6363 from nnoeabs.peaks (4.16, 8.80, 124.73 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HB2 SER 44 + H PHE 45 OK 98 100 100 98 2.0-3.2 4.6=69, 1.8/1004=40...(12) HB3 SER 44 + H PHE 45 OK 97 100 100 97 2.7-3.9 4.6=69, 1.8/1004=40...(12) HA PHE 38 - H PHE 45 far 0 98 0 - 6.7-10.4 HA GLU 120 - H PHE 45 far 0 100 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 6364 from nnoeabs.peaks (4.16, 8.80, 124.73 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 44 + H PHE 45 OK 98 100 100 98 2.0-3.2 4.6=69, 1.8/1004=40...(12) * HB3 SER 44 + H PHE 45 OK 97 100 100 97 2.7-3.9 4.6=69, 1.8/1004=40...(12) HA PHE 38 - H PHE 45 far 0 98 0 - 6.7-10.4 HA GLU 120 - H PHE 45 far 0 100 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 6365 from nnoeabs.peaks (4.22, 8.80, 124.73 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 HA PHE 43 + H PHE 45 OK 74 83 100 89 4.7-5.6 2.8/6359=42, 4.9/917=29...(13) Violated in 0 structures by 0.00 A. Peak 6366 from nnoeabs.peaks (3.51, 8.80, 124.73 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + H PHE 45 OK 100 100 100 100 2.1-2.9 3.5=100 HD3 PRO 52 - H PHE 45 far 0 78 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 6367 from nnoeabs.peaks (3.46, 8.80, 124.73 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + H PHE 45 OK 100 100 100 100 2.2-3.6 3.5=100 HA LEU 42 + H PHE 45 OK 91 93 100 98 3.0-3.9 918/3.5=46, 3.6/6338=34...(13) HB2 TYR 117 - H PHE 45 far 0 97 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 6368 from nnoeabs.peaks (7.23, 8.80, 124.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.98: * QD PHE 45 + H PHE 45 OK 98 99 100 100 2.4-4.2 4.2=97, 6382/3.0=61...(12) Violated in 3 structures by 0.00 A. Peak 6371 from nnoeabs.peaks (8.54, 8.80, 124.73 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + H PHE 45 OK 100 100 100 100 2.5-2.8 3.0=100 H LYS 48 + H PHE 45 OK 24 57 70 60 5.0-5.4 4.6/6396=24, 6431/2.8=20...(5) Violated in 0 structures by 0.00 A. Peak 6373 from nnoeabs.peaks (8.54, 8.54, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 46 + H MET 46 OK 100 100 - 100 Peak 6374 from nnoeabs.peaks (3.45, 8.54, 117.25 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 42 + H MET 46 OK 96 100 100 96 3.1-4.5 918/4.4=55, 914/10740=50...(7) HB3 PHE 45 + H MET 46 OK 92 92 100 100 2.8-4.4 4.4=100 HB2 TYR 117 - H MET 46 far 0 100 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (4.20, 8.54, 117.25 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H MET 46 OK 100 100 100 100 3.7-4.2 3.6/6355=59, 971/4.0=51...(22) HA PHE 45 + H MET 46 OK 83 83 100 100 3.4-3.5 3.6=100 HA PHE 38 - H MET 46 far 0 60 0 - 7.2-12.1 Violated in 0 structures by 0.00 A. Peak 6377 from nnoeabs.peaks (4.47, 8.54, 117.25 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 44 + H MET 46 OK 100 100 100 100 3.7-4.5 6395/3.0=100...(12) HA ASP 41 + H MET 46 OK 91 97 100 93 5.8-7.5 894/6355=87, 6362/3.0=46 Violated in 0 structures by 0.00 A. Peak 6378 from nnoeabs.peaks (8.80, 8.54, 117.25 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 45 + H MET 46 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6379 from nnoeabs.peaks (4.22, 8.54, 117.25 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H MET 46 OK 100 100 100 100 3.4-3.5 3.6=100 HA PHE 43 + H MET 46 OK 82 83 100 100 3.7-4.2 3.6/6355=58, 971/4.0=37...(22) Violated in 0 structures by 0.00 A. Peak 6380 from nnoeabs.peaks (3.51, 8.54, 117.25 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + H MET 46 OK 100 100 100 100 2.9-4.3 4.4=100 HD3 PRO 52 - H MET 46 far 0 78 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 6381 from nnoeabs.peaks (3.46, 8.54, 117.25 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 45 + H MET 46 OK 100 100 100 100 2.8-4.4 4.4=100 HA LEU 42 + H MET 46 OK 89 93 100 96 3.1-4.5 918/4.4=51, 3.9/10714=49...(7) HB2 TYR 117 - H MET 46 far 5 97 5 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 6382 from nnoeabs.peaks (7.23, 8.54, 117.25 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.95: * QD PHE 45 + H MET 46 OK 95 99 100 97 2.0-4.7 4.8=61, 6368/3.0=58...(12) Violated in 1 structures by 0.03 A. Peak 6385 from nnoeabs.peaks (3.90, 8.54, 117.25 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + H MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 HA TYR 112 - H MET 46 far 0 97 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 6386 from nnoeabs.peaks (2.19, 8.54, 117.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + H MET 46 OK 100 100 100 100 3.5-3.6 4.0=100 HB2 MET 113 - H MET 46 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 6387 from nnoeabs.peaks (2.72, 8.54, 117.25 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 46 + H MET 46 OK 100 100 100 100 2.2-2.9 4.0=100 HB3 PHE 43 + H MET 46 OK 44 71 70 89 5.3-6.0 4.5/6355=38, 3.0/6375=28...(15) HB3 TYR 115 - H MET 46 far 3 57 5 - 4.8-9.2 HB2 PHE 38 - H MET 46 far 0 99 0 - 7.1-13.4 HB3 GLU 120 - H MET 46 far 0 100 0 - 8.3-13.7 HB3 TYR 70 - H MET 46 far 0 99 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 6388 from nnoeabs.peaks (2.39, 8.54, 117.25 ppm; 3.92 A): 3 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + H MET 46 OK 100 100 100 100 1.7-3.7 1.8/9795=76, 3.3/1082=47...(24) QE MET 46 + H MET 46 OK 58 60 100 97 3.6-5.1 3.3/9795=55, 1082=35...(17) HB2 GLN 47 + H MET 46 OK 40 57 80 87 4.2-5.7 ~6407=23, 6402/3.0=17...(27) HB3 PRO 118 - H MET 46 far 0 57 0 - 6.9-12.2 Violated in 0 structures by 0.00 A. Peak 6390 from nnoeabs.peaks (2.42, 8.54, 117.25 ppm; 4.32 A): 4 out of 5 assignments used, quality = 1.00: * QE MET 46 + H MET 46 OK 100 100 100 100 3.6-5.1 1082=92, 3.3/9795=66...(20) HG2 MET 46 + H MET 46 OK 60 60 100 100 1.7-3.7 1.8/9795=87, 5.1=61...(24) HG2 GLN 47 + H MET 46 OK 51 99 55 94 3.6-6.8 1128/3.0=33, ~1128=22...(25) HG3 GLN 47 + H MET 46 OK 42 99 45 94 3.6-6.8 1128/3.0=33, ~1128=22...(24) HB3 PRO 118 - H MET 46 far 0 100 0 - 6.9-12.2 Violated in 0 structures by 0.00 A. Peak 6391 from nnoeabs.peaks (7.99, 8.54, 117.25 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 47 + H MET 46 OK 100 100 100 100 2.3-2.9 3.0=100 H THR 51 - H MET 46 far 0 76 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 6392 from nnoeabs.peaks (8.51, 8.54, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.57: H MET 46 + H MET 46 OK 57 57 - 100 Reference assignment not found: H LYS 48 - H MET 46 Peak 6393 from nnoeabs.peaks (7.99, 7.99, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 47 + H GLN 47 OK 100 100 - 100 Peak 6394 from nnoeabs.peaks (4.20, 7.99, 119.79 ppm; 5.69 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 43 + H GLN 47 OK 100 100 100 100 3.0-5.0 4.8/6395=73, 971/6400=69...(14) HA PHE 45 + H GLN 47 OK 82 83 100 100 4.1-5.0 2.8/6396=76, 4.9/6395=72...(14) HA PHE 38 - H GLN 47 far 0 60 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 6395 from nnoeabs.peaks (4.47, 7.99, 119.79 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.98: * HA SER 44 + H GLN 47 OK 98 100 100 98 3.2-4.2 996=55, 6430/6434=43...(12) HA ASP 41 - H GLN 47 far 0 97 0 - 7.5-8.8 Violated in 1 structures by 0.01 A. Peak 6396 from nnoeabs.peaks (8.80, 7.99, 119.79 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.97: * H PHE 45 + H GLN 47 OK 97 100 100 97 4.2-4.9 3.6/6395=85, ~6355=46...(6) Violated in 0 structures by 0.00 A. Peak 6397 from nnoeabs.peaks (4.22, 7.99, 119.79 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + H GLN 47 OK 100 100 100 100 4.1-5.0 6431/6434=81...(14) HA PHE 43 + H GLN 47 OK 82 83 100 99 3.0-5.0 4.8/6395=70, 971/6400=50...(14) Violated in 0 structures by 0.00 A. Peak 6398 from nnoeabs.peaks (8.54, 7.99, 119.79 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H MET 46 + H GLN 47 OK 100 100 100 100 2.3-2.9 3.0=100 H LYS 48 + H GLN 47 OK 49 57 100 86 2.6-3.0 4.6=44, 4.7/6407=19...(16) Violated in 0 structures by 0.00 A. Peak 6399 from nnoeabs.peaks (3.90, 7.99, 119.79 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + H GLN 47 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6400 from nnoeabs.peaks (2.19, 7.99, 119.79 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.98: * HB2 MET 46 + H GLN 47 OK 98 100 100 98 3.1-4.2 4.6=75, 3.0/6402=34...(19) HB2 MET 113 - H GLN 47 far 0 100 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 6401 from nnoeabs.peaks (2.72, 7.99, 119.79 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 46 + H GLN 47 OK 100 100 100 100 2.1-4.0 4.6=100 HB3 PHE 43 + H GLN 47 OK 66 71 100 93 4.7-6.1 3.0/6394=34, 6387/3.0=27...(15) HB3 TYR 115 - H GLN 47 far 3 57 5 - 6.2-9.8 HB2 PHE 38 - H GLN 47 far 0 99 0 - 8.7-15.2 HB2 ASN 54 - H GLN 47 far 0 60 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 6402 from nnoeabs.peaks (2.39, 7.99, 119.79 ppm; 3.70 A): 3 out of 4 assignments used, quality = 0.99: * HG2 MET 46 + H GLN 47 OK 97 100 100 97 1.9-4.5 3.0/6400=48, ~9795=33...(26) HB2 GLN 47 + H GLN 47 OK 56 57 100 97 2.1-3.1 4.0=81, 4.7/6434=37...(19) QE MET 46 + H GLN 47 OK 49 60 90 90 3.0-5.5 4.2/6400=36, 1082/3.0=20...(22) HB3 PRO 118 - H GLN 47 far 0 57 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 6403 from nnoeabs.peaks (3.22, 7.99, 119.79 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 46 + H GLN 47 OK 100 100 100 100 1.6-4.8 3.0/6400=100...(24) HB3 TYR 117 + H GLN 47 OK 28 100 35 79 6.5-10.7 11600/3.6=71...(6) HD2 ARG 140 - H GLN 47 far 0 99 0 - 9.1-18.4 HD3 ARG 140 - H GLN 47 far 0 100 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 6404 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.82 A): 4 out of 5 assignments used, quality = 1.00: * QE MET 46 + H GLN 47 OK 94 100 95 98 3.0-5.5 1082/3.0=47...(25) HG2 GLN 47 + H GLN 47 OK 91 99 100 92 2.0-4.4 4.9=48, 4.9/6434=37...(19) HG3 GLN 47 + H GLN 47 OK 90 99 100 91 1.8-4.4 4.9=48, 4.9/6434=37...(18) HG2 MET 46 + H GLN 47 OK 58 60 100 96 1.9-4.5 3.0/6400=51, ~9795=35...(25) HB3 PRO 118 - H GLN 47 far 0 100 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 6405 from nnoeabs.peaks (3.80, 7.99, 119.79 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + H GLN 47 OK 100 100 100 100 2.7-2.8 2.9=100 HA3 GLY 50 - H GLN 47 far 0 73 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 6406 from nnoeabs.peaks (2.36, 7.99, 119.79 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLN 47 + H GLN 47 OK 97 100 100 97 2.1-3.1 4.0=74, 4.7/6434=35...(18) HB3 GLN 47 + H GLN 47 OK 74 78 100 95 2.1-3.6 4.0=74, 4.7/6434=35...(13) HG2 MET 46 + H GLN 47 OK 53 57 100 92 1.9-4.5 3.0/6400=45, ~9795=30...(20) HE2 LYS 123 - H GLN 47 far 0 99 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 6407 from nnoeabs.peaks (2.33, 7.99, 119.79 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.98: * HB3 GLN 47 + H GLN 47 OK 92 100 100 92 2.1-3.6 4.0=64, 4.7/6434=31...(11) HB2 GLN 47 + H GLN 47 OK 72 78 100 92 2.1-3.1 4.0=64, 4.7/6434=31...(12) HE2 LYS 123 - H GLN 47 far 0 90 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 6408 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.78 A): 3 out of 4 assignments used, quality = 1.00: QE MET 46 + H GLN 47 OK 92 99 95 98 3.0-5.5 1082/3.0=45...(25) * HG2 GLN 47 + H GLN 47 OK 92 100 100 92 2.0-4.4 4.9=47, 4.9/6434=36...(19) HG3 GLN 47 + H GLN 47 OK 91 100 100 91 1.8-4.4 4.9=47, 4.9/6434=36...(18) HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 6409 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.78 A): 3 out of 4 assignments used, quality = 1.00: QE MET 46 + H GLN 47 OK 92 99 95 98 3.0-5.5 1082/3.0=45...(25) HG2 GLN 47 + H GLN 47 OK 92 100 100 92 2.0-4.4 4.9=47, 4.9/6434=36...(19) * HG3 GLN 47 + H GLN 47 OK 91 100 100 91 1.8-4.4 4.9=47, 4.9/6434=36...(18) HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 6412 from nnoeabs.peaks (8.51, 7.99, 119.79 ppm; 3.34 A): 2 out of 2 assignments used, quality = 0.99: * H LYS 48 + H GLN 47 OK 97 100 100 97 2.6-3.0 6434=88, 6430/6395=26...(14) H MET 46 + H GLN 47 OK 57 57 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6413 from nnoeabs.peaks (7.49, 7.49, 112.07 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE21 GLN 47 + HE21 GLN 47 OK 100 100 - 100 HE22 GLN 62 + HE22 GLN 62 OK 63 63 - 100 HE22 GLN 25 + HE22 GLN 25 OK 44 44 - 100 Peak 6415 from nnoeabs.peaks (3.80, 7.49, 112.07 ppm; 6.29 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 47 + HE21 GLN 47 OK 100 100 100 100 4.0-6.1 5.1=100 HA TYR 27 - HE22 GLN 25 poor 14 49 50 57 3.8-10.2 ~6078=15, ~234=14...(9) HA3 GLY 50 - HE21 GLN 47 lone 8 73 65 16 5.3-11.0 1111/4.6=11, 10642/6604=4 HA LEU 66 - HE22 GLN 25 far 1 27 5 - 6.9-13.7 HA TYR 27 - HE22 GLN 62 far 0 67 0 - 8.3-19.0 HA LEU 66 - HE22 GLN 62 far 0 39 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 6416 from nnoeabs.peaks (2.36, 7.49, 112.07 ppm; 6.08 A): 3 out of 13 assignments used, quality = 1.00: * HB2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.4-4.4 4.6=100 HB3 GLN 47 + HE21 GLN 47 OK 78 78 100 100 2.1-4.6 4.6=100 HG2 GLN 25 + HE22 GLN 25 OK 24 24 100 100 2.8-4.1 3.5=100 HB2 PRO 98 - HE22 GLN 62 poor 11 64 50 33 3.2-12.1 10145/6.7=9, ~6596=9...(6) HG2 MET 59 - HE22 GLN 62 poor 8 42 20 - 6.9-10.6 HG2 GLN 25 - HE22 GLN 62 poor 7 35 20 - 5.5-13.3 HG3 MET 59 - HE22 GLN 62 poor 7 35 20 - 5.8-10.5 HG3 MET 11 - HE22 GLN 62 far 6 56 10 - 3.8-16.4 HG2 MET 46 - HE21 GLN 47 poor 5 57 40 24 6.3-10.3 6406/6.8=14, 1092/5.1=10 HG2 MET 59 - HE22 GLN 25 far 3 30 10 - 6.9-16.1 HB2 PRO 98 - HE22 GLN 25 far 2 46 5 - 7.4-18.7 HG3 MET 59 - HE22 GLN 25 far 0 24 0 - 7.9-15.3 HG3 GLU 37 - HE22 GLN 25 far 0 30 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (2.33, 7.49, 112.07 ppm; 6.45 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-4.6 4.6=100 HB2 GLN 47 + HE21 GLN 47 OK 78 78 100 100 2.4-4.4 4.6=100 HB2 PRO 98 - HE22 GLN 62 poor 13 64 55 36 3.2-12.1 10145/6.7=10, ~6596=10...(6) HB2 PRO 98 - HE22 GLN 25 far 2 46 5 - 7.4-18.7 Violated in 0 structures by 0.00 A. Peak 6418 from nnoeabs.peaks (2.42, 7.49, 112.07 ppm; 3.76 A): 3 out of 11 assignments used, quality = 1.00: * HG2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-4.1 3.5=100 HG3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.2-3.5 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.8-4.1 3.5=100 HG3 GLU 28 - HE22 GLN 25 poor 13 24 55 - 1.9-10.0 HG3 GLU 28 - HE22 GLN 62 far 4 35 10 - 2.8-15.7 HG2 MET 11 - HE22 GLN 62 far 3 59 5 - 2.1-15.2 QE MET 46 - HE21 GLN 47 far 0 99 0 - 5.4-9.2 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 5.8-12.9 HG3 GLN 25 - HE22 GLN 62 far 0 44 0 - 6.3-13.8 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 6.4-15.7 HB3 PRO 33 - HE22 GLN 25 far 0 48 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 6419 from nnoeabs.peaks (2.42, 7.49, 112.07 ppm; 3.76 A): 3 out of 11 assignments used, quality = 1.00: HG2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.1-4.1 3.5=100 * HG3 GLN 47 + HE21 GLN 47 OK 100 100 100 100 2.2-3.5 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.8-4.1 3.5=100 HG3 GLU 28 - HE22 GLN 25 poor 13 24 55 - 1.9-10.0 HG3 GLU 28 - HE22 GLN 62 far 4 35 10 - 2.8-15.7 HG2 MET 11 - HE22 GLN 62 far 3 59 5 - 2.1-15.2 QE MET 46 - HE21 GLN 47 far 0 99 0 - 5.4-9.2 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 5.8-12.9 HG3 GLN 25 - HE22 GLN 62 far 0 44 0 - 6.3-13.8 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 6.4-15.7 HB3 PRO 33 - HE22 GLN 25 far 0 48 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 6421 from nnoeabs.peaks (6.88, 6.88, 112.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 47 + HE22 GLN 47 OK 100 100 - 100 HE21 GLN 25 + HE21 GLN 25 OK 53 53 - 100 Peak 6424 from nnoeabs.peaks (2.36, 6.88, 112.07 ppm; 6.44 A): 3 out of 8 assignments used, quality = 1.00: * HB2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 2.8-4.7 4.6=100 HB3 GLN 47 + HE22 GLN 47 OK 77 77 100 100 3.4-5.3 4.6=100 HG2 GLN 25 + HE21 GLN 25 OK 29 29 100 100 2.2-4.1 3.5=100 HG2 MET 46 - HE22 GLN 47 poor 20 56 35 - 5.6-11.0 HG3 MET 59 - HE21 GLN 25 far 4 29 15 - 7.6-14.1 HB2 PRO 98 - HE21 GLN 25 far 3 53 5 - 7.5-17.5 HG2 MET 59 - HE21 GLN 25 far 2 35 5 - 6.6-14.8 HG3 GLU 37 - HE21 GLN 25 far 0 35 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 6426 from nnoeabs.peaks (2.42, 6.88, 112.07 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLN 47 + HE22 GLN 47 OK 100 100 100 100 2.3-4.1 3.5=100 * HG2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.3-4.1 3.5=100 HG3 GLU 28 - HE21 GLN 25 poor 20 29 70 - 2.5-11.7 QE MET 46 - HE22 GLN 47 far 0 98 0 - 6.0-10.1 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.7-14.0 HB3 PRO 33 - HE21 GLN 25 far 0 55 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 6427 from nnoeabs.peaks (2.42, 6.88, 112.07 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: * HG3 GLN 47 + HE22 GLN 47 OK 100 100 100 100 2.3-4.1 3.5=100 HG2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.3-4.1 3.5=100 HG3 GLU 28 - HE21 GLN 25 poor 20 29 70 - 2.5-11.7 QE MET 46 - HE22 GLN 47 far 0 98 0 - 6.0-10.1 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.7-14.0 HB3 PRO 33 - HE21 GLN 25 far 0 55 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 6428 from nnoeabs.peaks (7.49, 6.88, 112.07 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 47 + HE22 GLN 47 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 25 + HE21 GLN 25 OK 50 50 100 100 1.7-1.7 1.7=100 HE22 GLN 62 - HE21 GLN 25 far 3 52 5 - 3.1-12.7 H TYR 70 - HE21 GLN 25 far 0 58 0 - 8.4-14.4 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (8.51, 8.51, 121.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 48 + H LYS 48 OK 100 100 - 100 H LEU 108 + H LEU 108 OK 63 63 - 100 Peak 6430 from nnoeabs.peaks (4.47, 8.51, 121.41 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.98: * HA SER 44 + H LYS 48 OK 98 100 100 98 4.4-5.2 6395/6434=69...(10) HA SER 103 - H LEU 108 far 3 63 5 - 6.0-7.8 HA ASP 41 - H LYS 48 far 0 97 0 - 8.4-9.8 Violated in 10 structures by 0.16 A. Peak 6431 from nnoeabs.peaks (4.22, 8.51, 121.41 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.99: * HA PHE 45 + H LYS 48 OK 99 100 100 99 3.5-3.8 1019=55, 10671/1183=49...(18) HB THR 92 - H LEU 108 far 5 36 15 - 5.3-7.7 HA PHE 43 - H LYS 48 far 4 83 5 - 5.6-7.5 HA ILE 101 - H LEU 108 far 0 62 0 - 8.1-11.2 HA THR 102 - H LEU 108 far 0 63 0 - 9.0-11.1 HA LYS 93 - H LEU 108 far 0 63 0 - 9.2-12.0 HB THR 102 - H LEU 108 far 0 53 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 6432 from nnoeabs.peaks (8.54, 8.51, 121.41 ppm; diagonal): 2 out of 2 assignments used, quality = 0.72: H LYS 48 + H LYS 48 OK 57 57 - 100 H LEU 108 + H LEU 108 OK 34 34 - 100 Reference assignment not found: H MET 46 - H LYS 48 Peak 6433 from nnoeabs.peaks (3.90, 8.51, 121.41 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 46 + H LYS 48 OK 100 100 100 100 3.8-4.5 3.6/6434=100...(16) HA TYR 112 + H LEU 108 OK 43 57 100 75 6.9-8.2 ~7353=38, 2.9/7357=20...(7) HD3 PRO 98 - H LEU 108 lone 4 63 55 11 6.6-10.0 4.8/11583=7, 9134/7274=2 Violated in 0 structures by 0.00 A. Peak 6434 from nnoeabs.peaks (7.99, 8.51, 121.41 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.93: * H GLN 47 + H LYS 48 OK 93 100 100 93 2.6-3.0 6412=63, 6395/6430=29...(14) H THR 51 - H LYS 48 far 11 76 15 - 4.9-5.6 H ALA 104 - H LEU 108 far 0 60 0 - 5.2-6.6 H VAL 73 - H LEU 108 far 0 61 0 - 9.5-12.7 H ARG 145 - H LEU 108 far 0 50 0 - 9.5-20.1 Violated in 0 structures by 0.00 A. Peak 6435 from nnoeabs.peaks (3.80, 8.51, 121.41 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 47 + H LYS 48 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 50 - H LYS 48 poor 15 73 20 - 5.9-7.1 HA THR 110 - H LEU 108 far 0 51 0 - 7.0-7.7 HA LEU 66 - H LEU 108 far 0 34 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 6436 from nnoeabs.peaks (2.36, 8.51, 121.41 ppm; 3.86 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLN 47 + H LYS 48 OK 98 100 100 98 3.0-4.3 4.7=57, 4.0/6434=50...(12) HB3 GLN 47 + H LYS 48 OK 76 78 100 97 2.9-4.3 4.7=57, 4.0/6434=50...(10) HG2 MET 59 - H LEU 108 poor 15 37 65 62 3.9-9.7 9253/4.4=16, ~10403=11...(12) HG2 MET 46 - H LYS 48 poor 9 57 35 46 4.6-6.7 6406/6434=13...(9) HG3 MET 59 - H LEU 108 poor 9 31 30 - 3.6-11.4 HB ILE 91 - H LEU 108 far 0 31 0 - 5.7-9.5 HB2 PRO 98 - H LEU 108 far 0 57 0 - 7.3-12.1 HG3 MET 11 - H LEU 108 far 0 50 0 - 8.6-24.0 HE2 LYS 123 - H LYS 48 far 0 99 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 6437 from nnoeabs.peaks (2.33, 8.51, 121.41 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.99: * HB3 GLN 47 + H LYS 48 OK 98 100 100 98 2.9-4.3 4.7=56, 4.0/6434=49...(10) HB2 GLN 47 + H LYS 48 OK 76 78 100 97 3.0-4.3 4.7=56, 4.0/6434=49...(10) HB2 PRO 98 - H LEU 108 far 0 57 0 - 7.3-12.1 HE2 LYS 123 - H LYS 48 far 0 90 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 6438 from nnoeabs.peaks (2.42, 8.51, 121.41 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + H LYS 48 OK 99 100 100 99 1.8-3.9 4.9=54, 4.9/6434=41...(20) * HG2 GLN 47 + H LYS 48 OK 99 100 100 99 2.0-4.1 4.9=54, 4.9/6434=41...(20) QE MET 46 - H LYS 48 poor 17 99 30 59 4.6-7.2 10684/6434=21...(11) HG2 MET 11 - H LEU 108 far 0 53 0 - 7.6-22.5 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 6439 from nnoeabs.peaks (2.42, 8.51, 121.41 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 47 + H LYS 48 OK 99 100 100 99 1.8-3.9 4.9=54, 4.9/6434=41...(20) HG2 GLN 47 + H LYS 48 OK 99 100 100 99 2.0-4.1 4.9=54, 4.9/6434=41...(20) QE MET 46 - H LYS 48 poor 17 99 30 59 4.6-7.2 10684/6434=21...(11) HG2 MET 11 - H LEU 108 far 0 53 0 - 7.6-22.5 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 6442 from nnoeabs.peaks (3.95, 8.51, 121.41 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 48 + H LYS 48 OK 100 100 100 100 2.7-2.9 3.0=100 HA PHE 106 - H LEU 108 poor 19 62 30 - 4.6-5.7 HB3 SER 103 - H LEU 108 far 0 59 0 - 6.5-8.6 HA LYS 86 - H LEU 108 far 0 44 0 - 7.7-10.0 HA ALA 60 - H LEU 108 far 0 63 0 - 9.0-12.3 HA3 GLY 94 - H LEU 108 far 0 63 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 6443 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + H LYS 48 OK 99 100 100 99 2.6-3.6 3.8=56, 2.9/1183=46...(20) HB3 LYS 48 + H LYS 48 OK 99 99 100 100 2.2-3.6 3.8=56, 2.9/1183=46...(25) HG LEU 69 - H LEU 108 far 3 59 5 - 4.2-9.3 HB3 GLN 111 - H LEU 108 far 0 31 0 - 5.3-6.6 HB2 ARG 144 - H LEU 108 far 0 63 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 6444 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 48 + H LYS 48 OK 100 100 100 100 2.2-3.6 3.8=56, 2.9/1183=46...(25) HB2 LYS 48 + H LYS 48 OK 98 99 100 99 2.6-3.6 3.8=56, 2.9/1183=46...(20) HG LEU 69 - H LEU 108 far 3 53 5 - 4.2-9.3 HB3 LEU 69 - H LEU 108 far 0 29 0 - 5.1-10.0 HB3 GLN 111 - H LEU 108 far 0 41 0 - 5.3-6.6 HB ILE 101 - H LEU 108 far 0 36 0 - 6.3-9.3 HB2 LYS 24 - H LEU 108 far 0 37 0 - 7.6-19.3 HB3 ARG 89 - H LEU 108 far 0 37 0 - 8.5-11.3 HB2 ARG 144 - H LEU 108 far 0 63 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (1.45, 8.51, 121.41 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 48 + H LYS 48 OK 100 100 100 100 2.6-4.3 1172=100, 1.8/1183=86...(24) HG12 ILE 91 - H LEU 108 far 0 41 0 - 7.1-10.8 HB3 LYS 114 - H LEU 108 far 0 59 0 - 8.6-11.4 HG3 LYS 86 - H LEU 108 far 0 45 0 - 9.6-13.1 HB3 LYS 114 - H LYS 48 far 0 98 0 - 9.7-12.9 Violated in 18 structures by 0.14 A. Peak 6446 from nnoeabs.peaks (1.60, 8.51, 121.41 ppm; 3.45 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 48 + H LYS 48 OK 100 100 100 100 2.2-3.9 1183=97, 1.8/1172=65...(27) HG LEU 108 + H LEU 108 OK 60 61 100 98 2.0-4.2 2.1/3509=55, 2.1/3501=39...(21) HG3 ARG 49 + H LYS 48 OK 38 95 55 74 4.2-5.6 1274/6451=38, 3493=23...(12) HB2 LEU 97 - H LEU 108 far 9 62 15 - 3.8-10.4 HG3 ARG 109 - H LEU 108 far 6 41 15 - 4.1-7.3 HB3 LEU 64 - H LEU 108 far 5 53 10 - 4.8-7.4 HD2 LYS 24 - H LEU 108 far 0 34 0 - 9.7-21.0 HG3 ARG 144 - H LEU 108 far 0 53 0 - 10.0-20.3 Violated in 1 structures by 0.00 A. Peak 6447 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 3.96 A): 2 out of 14 assignments used, quality = 1.00: * HD2 LYS 48 + H LYS 48 OK 100 100 100 100 1.8-5.1 3.0/1183=68, 3.0/1172=64...(34) HD3 LYS 48 + H LYS 48 OK 99 99 100 100 2.3-4.9 3.0/1183=68, 3.0/1172=64...(33) HB2 LEU 95 - H LEU 108 far 6 63 10 - 3.9-12.7 HG LEU 97 - H LEU 108 poor 5 48 50 23 3.5-10.5 3211/5.1=5, ~11018=5...(8) HB2 PRO 57 - H LEU 108 far 3 51 5 - 4.5-9.0 HG13 ILE 136 - H LEU 108 far 0 56 0 - 7.7-12.2 HG2 ARG 89 - H LEU 108 far 0 63 0 - 7.8-12.5 HB2 ARG 145 - H LEU 108 far 0 63 0 - 8.3-22.2 HD3 LYS 93 - H LEU 108 far 0 53 0 - 8.5-15.1 HB2 LYS 114 - H LEU 108 far 0 53 0 - 8.5-11.9 HB2 LYS 114 - H LYS 48 far 0 92 0 - 8.9-12.3 HB2 MET 68 - H LEU 108 far 0 62 0 - 9.4-13.2 HG2 ARG 140 - H LEU 108 far 0 57 0 - 10.0-14.5 HD2 LYS 93 - H LEU 108 far 0 56 0 - 10.0-15.0 Violated in 1 structures by 0.02 A. Peak 6448 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 5.72 A): 3 out of 16 assignments used, quality = 1.00: * HD3 LYS 48 + H LYS 48 OK 100 100 100 100 2.3-4.9 3.0/1183=99, 3.0/1172=97...(33) HD2 LYS 48 + H LYS 48 OK 99 99 100 100 1.8-5.1 3.0/1183=99, 3.0/1172=97...(34) HG LEU 97 + H LEU 108 OK 23 57 75 53 3.5-10.5 3211/5.1=12, ~11018=10...(11) HB2 LEU 95 - H LEU 108 far 9 61 15 - 3.9-12.7 HB2 PRO 57 - H LEU 108 poor 8 41 50 39 4.5-9.0 10593/9849=21...(3) HB ILE 58 - H LEU 108 far 2 32 5 - 6.2-12.5 HG13 ILE 136 - H LEU 108 far 0 47 0 - 7.7-12.2 HG2 ARG 89 - H LEU 108 far 0 61 0 - 7.8-12.5 HD2 LYS 86 - H LEU 108 far 0 32 0 - 8.2-10.8 HB2 ARG 145 - H LEU 108 far 0 62 0 - 8.3-22.2 HD3 LYS 93 - H LEU 108 far 0 42 0 - 8.5-15.1 HB2 LYS 114 - H LEU 108 far 0 42 0 - 8.5-11.9 HB2 LYS 114 - H LYS 48 far 0 78 0 - 8.9-12.3 HB2 MET 68 - H LEU 108 far 0 57 0 - 9.4-13.2 HG2 ARG 140 - H LEU 108 far 0 48 0 - 10.0-14.5 HD2 LYS 93 - H LEU 108 far 0 62 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 6451 from nnoeabs.peaks (7.39, 8.51, 121.41 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 49 + H LYS 48 OK 97 100 100 97 2.4-2.8 6453=78, 4.9/1183=29...(14) H LYS 114 - H LEU 108 far 0 63 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (7.39, 7.39, 115.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 49 + H ARG 49 OK 100 100 - 100 H LYS 114 + H LYS 114 OK 100 100 - 100 Peak 6453 from nnoeabs.peaks (8.51, 7.39, 115.67 ppm; 3.16 A): 2 out of 6 assignments used, quality = 0.97: * H LYS 48 + H ARG 49 OK 96 100 100 96 2.4-2.8 6451=78, 1183/4.9=23...(14) H GLN 111 + H LYS 114 OK 27 80 45 76 4.5-5.2 2.9/3613=39, 3.3/7371=23...(10) H MET 46 - H ARG 49 far 0 57 0 - 4.8-5.5 H LEU 108 - H LYS 114 far 0 100 0 - 8.2-9.6 H MET 46 - H LYS 114 far 0 56 0 - 9.0-11.0 H VAL 80 - H LYS 114 far 0 88 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 6454 from nnoeabs.peaks (3.95, 7.39, 115.67 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 48 + H ARG 49 OK 100 100 100 100 3.4-3.6 3.6=100 HA PHE 106 - H LYS 114 far 0 99 0 - 9.1-11.1 HA2 GLY 143 - H LYS 114 far 0 82 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 6455 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 3.42 A): 2 out of 7 assignments used, quality = 0.99: * HB2 LYS 48 + H ARG 49 OK 92 100 100 92 2.5-4.2 4.3=51, 3.8/6451=41...(12) HB3 LYS 48 + H ARG 49 OK 92 99 100 92 2.6-4.0 4.3=51, 3.8/6451=41...(12) HB3 GLN 111 - H LYS 114 far 0 59 0 - 5.1-6.5 HG LEU 69 - H LYS 114 far 0 97 0 - 6.6-9.1 HB2 ARG 144 - H LYS 114 far 0 100 0 - 7.6-19.2 HB3 ARG 140 - H ARG 49 far 0 76 0 - 7.8-19.6 HB3 ARG 140 - H LYS 114 far 0 75 0 - 8.4-12.2 Violated in 1 structures by 0.01 A. Peak 6456 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 3.42 A): 2 out of 9 assignments used, quality = 0.99: * HB3 LYS 48 + H ARG 49 OK 92 100 100 92 2.6-4.0 4.3=51, 3.8/6451=41...(12) HB2 LYS 48 + H ARG 49 OK 91 99 100 92 2.5-4.2 4.3=51, 3.8/6451=41...(12) HB3 GLN 111 - H LYS 114 far 0 75 0 - 5.1-6.5 HG LEU 69 - H LYS 114 far 0 91 0 - 6.6-9.1 HB3 LEU 69 - H LYS 114 far 0 56 0 - 6.9-10.8 HB2 ARG 144 - H LYS 114 far 0 100 0 - 7.6-19.2 HB3 ARG 140 - H ARG 49 far 0 89 0 - 7.8-19.6 HB3 ARG 140 - H LYS 114 far 0 88 0 - 8.4-12.2 HB2 LYS 24 - H LYS 114 far 0 70 0 - 9.9-21.5 Violated in 1 structures by 0.01 A. Peak 6457 from nnoeabs.peaks (1.45, 7.39, 115.67 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.97: HB3 LYS 114 + H LYS 114 OK 97 97 100 100 2.1-3.6 3754=85, 1.8/3742=68...(20) ! HG2 LYS 48 - H ARG 49 far 5 100 5 - 3.0-5.6 HB3 LEU 66 - H LYS 114 far 0 100 0 - 8.2-11.1 HB3 LYS 114 - H ARG 49 far 0 98 0 - 8.4-11.6 Violated in 4 structures by 0.07 A. Peak 6458 from nnoeabs.peaks (1.60, 7.39, 115.67 ppm; 3.64 A): 2 out of 8 assignments used, quality = 0.99: HG3 ARG 49 + H ARG 49 OK 94 95 100 100 2.1-3.4 1274=75, 3.0/6464=62...(21) * HG3 LYS 48 + H ARG 49 OK 86 100 90 96 2.8-5.4 1183/6451=52...(9) HG3 ARG 109 - H LYS 114 far 4 75 5 - 5.1-9.0 HG3 ARG 49 - H LYS 114 far 0 94 0 - 7.1-11.4 HB2 LEU 79 - H LYS 114 far 0 99 0 - 7.9-11.6 HG LEU 108 - H LYS 114 far 0 99 0 - 9.1-11.5 HG3 ARG 144 - H LYS 114 far 0 91 0 - 9.4-16.9 HG2 ARG 144 - H LYS 114 far 0 100 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (4.27, 7.39, 115.67 ppm; 3.27 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 49 + H ARG 49 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 50 - H ARG 49 far 0 97 0 - 4.8-5.5 HA ARG 140 - H LYS 114 far 0 99 0 - 7.5-12.7 HA LEU 95 - H LYS 114 far 0 100 0 - 7.8-19.4 HA PRO 118 - H LYS 114 far 0 98 0 - 8.1-11.5 HA PRO 118 - H ARG 49 far 0 99 0 - 8.7-12.0 HA ARG 140 - H ARG 49 far 0 100 0 - 9.2-21.3 HA ALA 135 - H LYS 114 far 0 96 0 - 9.2-13.6 HA ARG 49 - H LYS 114 far 0 100 0 - 9.9-12.9 HA2 GLY 50 - H LYS 114 far 0 97 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 6464 from nnoeabs.peaks (1.74, 7.39, 115.67 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 49 + H ARG 49 OK 100 100 100 100 3.4-3.7 1.8/6465=68, 3.7=67...(19) HG3 ARG 140 - H LYS 114 far 0 100 0 - 6.6-10.6 HG LEU 66 - H LYS 114 far 0 88 0 - 7.0-10.6 HB3 ARG 109 - H LYS 114 far 0 84 0 - 7.1-8.8 HB2 ARG 49 - H LYS 114 far 0 100 0 - 7.8-11.2 HB3 ARG 144 - H LYS 114 far 0 96 0 - 9.1-18.1 HG3 ARG 140 - H ARG 49 far 0 100 0 - 9.2-17.9 HB ILE 83 - H LYS 114 far 0 95 0 - 9.2-11.5 Violated in 20 structures by 0.31 A. Peak 6465 from nnoeabs.peaks (1.34, 7.39, 115.67 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + H ARG 49 OK 100 100 100 100 2.7-3.2 1.8/6464=73, 3.7=72...(20) HB3 ARG 49 - H LYS 114 far 0 100 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 6466 from nnoeabs.peaks (1.39, 7.39, 115.67 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 49 + H ARG 49 OK 100 100 100 100 1.4-2.6 1.8/1274=59, 1265=57...(20) HD2 LYS 114 + H LYS 114 OK 76 80 95 100 1.3-5.6 1.8/7409=54, 3.6/6457=47...(36) HG LEU 116 - H LYS 114 poor 18 89 20 - 4.4-7.0 HG LEU 132 - H LYS 114 far 0 97 0 - 5.7-8.0 HB2 ARG 109 - H LYS 114 far 0 99 0 - 6.4-9.0 HB2 LEU 69 - H LYS 114 far 0 100 0 - 7.8-10.9 HG2 LYS 24 - H LYS 114 far 0 70 0 - 7.8-22.3 HG2 ARG 49 - H LYS 114 far 0 100 0 - 8.1-11.5 HD2 LYS 114 - H ARG 49 far 0 81 0 - 8.9-12.6 HG LEU 116 - H ARG 49 far 0 90 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 6467 from nnoeabs.peaks (1.61, 7.39, 115.67 ppm; 3.74 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 49 + H ARG 49 OK 100 100 100 100 2.1-3.4 1274=89, 3.0/6464=65...(21) HG3 LYS 48 + H ARG 49 OK 82 95 90 96 2.8-5.4 1183/6451=50...(9) HG3 ARG 49 - H LYS 114 far 0 100 0 - 7.1-11.4 HB2 LEU 79 - H LYS 114 far 0 84 0 - 7.9-11.6 HG LEU 108 - H LYS 114 far 0 99 0 - 9.1-11.5 HG3 ARG 144 - H LYS 114 far 0 100 0 - 9.4-16.9 HG2 ARG 144 - H LYS 114 far 0 95 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 6468 from nnoeabs.peaks (2.07, 7.39, 115.67 ppm; 4.74 A): 3 out of 10 assignments used, quality = 1.00: * HD2 ARG 49 + H ARG 49 OK 100 100 100 100 3.2-4.8 10664=91, 3.0/1274=80...(18) HB2 PRO 52 + H ARG 49 OK 43 90 80 59 5.3-6.8 8218/8208=23...(7) HG2 PRO 118 + H ARG 49 OK 31 90 40 87 4.9-9.7 1253/6464=28...(11) HB VAL 53 - H LYS 114 far 0 65 0 - 6.6-10.1 HD2 ARG 49 - H LYS 114 far 0 100 0 - 6.7-12.2 HG2 PRO 118 - H LYS 114 far 0 89 0 - 7.9-11.0 HB2 PRO 129 - H ARG 49 far 0 99 0 - 8.1-11.8 HB VAL 53 - H ARG 49 far 0 65 0 - 8.8-11.6 HB2 PRO 129 - H LYS 114 far 0 99 0 - 9.3-12.7 HG2 GLU 122 - H ARG 49 far 0 99 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 6469 from nnoeabs.peaks (3.08, 7.39, 115.67 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 49 + H ARG 49 OK 100 100 100 100 2.6-4.7 3.0/1274=92...(20) HD3 ARG 49 - H LYS 114 far 0 100 0 - 7.2-12.0 HA TYR 119 - H ARG 49 far 0 100 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 6470 from nnoeabs.peaks (7.66, 7.39, 115.67 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 50 + H ARG 49 OK 100 100 100 100 2.4-3.2 6472=100, 6484/8208=41...(15) HD21 ASN 130 - H ARG 49 far 0 95 0 - 8.9-15.3 H GLY 50 - H LYS 114 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 6471 from nnoeabs.peaks (7.66, 7.66, 106.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 50 + H GLY 50 OK 100 100 - 100 Peak 6472 from nnoeabs.peaks (7.39, 7.66, 106.82 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + H GLY 50 OK 100 100 100 100 2.4-3.2 6470=91, 8208/6484=38...(15) H LYS 114 - H GLY 50 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 6473 from nnoeabs.peaks (4.27, 7.66, 106.82 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + H GLY 50 OK 99 100 100 99 2.8-3.4 3.6=80, 2.9/6472=54...(13) HA2 GLY 50 + H GLY 50 OK 97 97 100 100 2.3-2.9 2.9=100 HA ARG 140 - H GLY 50 far 0 100 0 - 8.3-20.5 Violated in 0 structures by 0.00 A. Peak 6474 from nnoeabs.peaks (1.74, 7.66, 106.82 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + H GLY 50 OK 100 100 100 100 4.3-4.7 4.7=84, 6464/6472=79...(14) HG3 ARG 140 - H GLY 50 far 0 100 0 - 9.1-17.1 Violated in 18 structures by 0.15 A. Peak 6475 from nnoeabs.peaks (1.34, 7.66, 106.82 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + H GLY 50 OK 100 100 100 100 3.3-4.2 1264=90, 1.8/6474=80...(14) Violated in 0 structures by 0.00 A. Peak 6476 from nnoeabs.peaks (1.39, 7.66, 106.82 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 49 + H GLY 50 OK 100 100 100 100 3.4-4.8 1242/3.6=72, 3.0/6474=69...(15) HD2 LYS 114 - H GLY 50 far 0 81 0 - 8.4-13.4 Violated in 6 structures by 0.02 A. Peak 6477 from nnoeabs.peaks (1.61, 7.66, 106.82 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + H GLY 50 OK 100 100 100 100 4.3-5.6 1.8/6476=69...(13) HG3 LYS 48 + H GLY 50 OK 72 95 80 95 4.5-6.7 3.8/8187=57, 4.9/6472=50...(8) Violated in 18 structures by 0.42 A. Peak 6480 from nnoeabs.peaks (4.26, 7.66, 106.82 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 50 + H GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 HA ARG 49 + H GLY 50 OK 97 97 100 100 2.8-3.4 3.6=91, 2.9/6472=58...(14) HA ARG 140 - H GLY 50 far 0 93 0 - 8.3-20.5 Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (3.82, 7.66, 106.82 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 50 + H GLY 50 OK 100 100 100 100 2.3-2.9 2.9=100 HA GLN 47 + H GLY 50 OK 37 73 80 62 3.2-5.3 3.6/9805=21...(11) HD2 PRO 118 - H GLY 50 far 0 99 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (8.01, 7.66, 106.82 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * H THR 51 + H GLY 50 OK 100 100 100 100 2.3-2.9 6484=100, 8208/6472=30...(14) H GLN 47 - H GLY 50 far 0 76 0 - 4.9-6.8 H ARG 145 - H GLY 50 far 0 99 0 - 9.7-26.3 Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (8.01, 8.01, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 51 + H THR 51 OK 100 100 - 100 Peak 6484 from nnoeabs.peaks (7.66, 8.01, 109.39 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 50 + H THR 51 OK 100 100 100 100 2.3-2.9 6482=99, 6472/8208=30...(14) HD21 ASN 130 - H THR 51 far 0 95 0 - 8.8-15.8 Violated in 0 structures by 0.00 A. Peak 6485 from nnoeabs.peaks (4.26, 8.01, 109.39 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HA2 GLY 50 + H THR 51 OK 100 100 100 100 3.1-3.4 3.6=100 HA ARG 49 + H THR 51 OK 96 97 100 99 3.9-4.6 3.6/6484=57, 2.9/8208=50...(11) HA ARG 140 - H THR 51 far 0 93 0 - 6.1-18.2 HA ARG 141 - H THR 51 far 0 71 0 - 9.1-20.1 HA PRO 118 - H THR 51 far 0 87 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (3.82, 8.01, 109.39 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HA3 GLY 50 + H THR 51 OK 99 100 100 99 3.2-3.4 3.6=94, 2.9/6484=64...(8) HA GLN 47 + H THR 51 OK 50 73 100 68 3.0-4.2 10673/8206=17...(10) HD2 PRO 118 - H THR 51 far 0 99 0 - 5.9-9.4 HA GLN 133 - H THR 51 far 0 96 0 - 8.8-12.4 HA THR 110 - H THR 51 far 0 99 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 6487 from nnoeabs.peaks (4.72, 8.01, 109.39 ppm; 5.91 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + H THR 51 OK 100 100 100 100 2.9-2.9 2.9=100 HA TYR 117 - H THR 51 far 3 68 5 - 7.3-11.1 HA LEU 116 - H THR 51 far 0 99 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 6488 from nnoeabs.peaks (4.36, 8.01, 109.39 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + H THR 51 OK 100 100 100 100 3.0-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (0.96, 8.01, 109.39 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.98: * QG2 THR 51 + H THR 51 OK 98 100 100 98 1.8-2.3 1317=66, 8192/6484=33...(18) Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (8.69, 8.69, 121.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 53 + H VAL 53 OK 100 100 - 100 Peak 6491 from nnoeabs.peaks (4.10, 8.69, 121.53 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 52 + H VAL 53 OK 100 100 100 100 2.2-2.4 3.6=100 HA VAL 53 + H VAL 53 OK 87 87 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6492 from nnoeabs.peaks (2.05, 8.69, 121.53 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + H VAL 53 OK 100 100 100 100 3.4-4.0 3.9=100 HD2 ARG 49 - H VAL 53 far 0 90 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 6493 from nnoeabs.peaks (1.94, 8.69, 121.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + H VAL 53 OK 100 100 100 100 2.5-3.5 3.9=100 HG2 PRO 52 + H VAL 53 OK 99 100 100 99 4.5-5.6 ~9845=62, 1365/3.0=41...(19) Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (1.94, 8.69, 121.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + H VAL 53 OK 100 100 100 100 2.5-3.5 3.9=100 * HG2 PRO 52 + H VAL 53 OK 99 100 100 99 4.5-5.6 ~9845=62, 1365/3.0=41...(19) Violated in 0 structures by 0.00 A. Peak 6498 from nnoeabs.peaks (4.08, 8.69, 121.53 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 53 + H VAL 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 52 + H VAL 53 OK 87 87 100 100 2.2-2.4 3.6=100 HD3 PRO 118 - H VAL 53 far 0 92 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 6499 from nnoeabs.peaks (2.10, 8.69, 121.53 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 53 + H VAL 53 OK 100 100 100 100 2.3-3.9 3.9=100 HD2 ARG 49 - H VAL 53 far 0 65 0 - 7.7-10.9 HG2 PRO 118 - H VAL 53 far 0 97 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 6500 from nnoeabs.peaks (0.91, 8.69, 121.53 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + H VAL 53 OK 100 100 100 100 2.1-3.9 4.0=100 QG2 ILE 136 - H VAL 53 far 0 76 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 6501 from nnoeabs.peaks (1.05, 8.69, 121.53 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 53 + H VAL 53 OK 100 100 100 100 1.7-3.4 1396=100, 2.1/1391=67...(9) HG3 LYS 114 - H VAL 53 far 0 100 0 - 6.5-9.2 QG2 THR 110 - H VAL 53 far 0 76 0 - 8.2-11.2 QD2 LEU 26 - H VAL 53 far 0 81 0 - 8.5-14.4 HB2 LEU 116 - H VAL 53 far 0 87 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 6506 from nnoeabs.peaks (8.66, 8.66, 123.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 56 + H ILE 56 OK 100 100 - 100 Peak 6507 from nnoeabs.peaks (4.69, 8.66, 123.65 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 55 + H ILE 56 OK 100 100 100 100 2.1-2.7 3.6=100 HA MET 11 - H ILE 56 far 0 65 0 - 6.4-21.4 Violated in 0 structures by 0.00 A. Peak 6508 from nnoeabs.peaks (1.77, 8.66, 123.65 ppm; 4.49 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 55 + H ILE 56 OK 100 100 100 100 2.1-4.2 4.4=100 HB3 LYS 24 - H ILE 56 far 0 76 0 - 6.3-15.5 HG LEU 39 - H ILE 56 far 0 100 0 - 6.5-13.7 HG2 PRO 57 - H ILE 56 far 0 98 0 - 6.8-7.1 HB2 PRO 12 - H ILE 56 far 0 92 0 - 6.8-19.5 HB3 ARG 35 - H ILE 56 far 0 99 0 - 7.6-15.0 HB3 MET 59 - H ILE 56 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 6514 from nnoeabs.peaks (1.95, 8.66, 123.65 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 56 + H ILE 56 OK 100 100 100 100 2.2-2.8 4.0=100 HG2 PRO 12 - H ILE 56 far 0 60 0 - 7.1-19.2 HB3 MET 11 - H ILE 56 far 0 99 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 6515 from nnoeabs.peaks (0.86, 8.66, 123.65 ppm; 5.17 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + H ILE 56 OK 100 100 100 100 3.5-3.8 4.0=100 QD1 LEU 64 - H ILE 56 far 5 99 5 - 5.4-10.2 HB3 LEU 42 - H ILE 56 far 0 100 0 - 8.3-16.9 QD1 LEU 97 - H ILE 56 far 0 92 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (1.20, 8.66, 123.65 ppm; 6.60 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 56 + H ILE 56 OK 100 100 100 100 1.8-4.4 4.8=100 HG13 ILE 56 + H ILE 56 OK 100 100 100 100 1.9-3.7 4.8=100 QD1 LEU 26 + H ILE 56 OK 46 78 80 74 4.8-10.5 10914/5.0=29, ~10553=25...(8) QG2 THR 107 - H ILE 56 poor 11 85 25 52 6.9-10.2 9247/6518=17...(7) Violated in 0 structures by 0.00 A. Peak 6517 from nnoeabs.peaks (1.20, 8.66, 123.65 ppm; 6.60 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 56 + H ILE 56 OK 100 100 100 100 1.9-3.7 4.8=100 HG12 ILE 56 + H ILE 56 OK 100 100 100 100 1.8-4.4 4.8=100 QD1 LEU 26 + H ILE 56 OK 48 81 80 75 4.8-10.5 10914/5.0=30, ~10553=25...(8) QG2 THR 107 - H ILE 56 poor 11 83 25 51 6.9-10.2 9247/6518=16...(7) Violated in 0 structures by 0.00 A. Peak 6518 from nnoeabs.peaks (0.60, 8.66, 123.65 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + H ILE 56 OK 100 100 100 100 3.4-4.3 5.0=100 QD1 LEU 66 + H ILE 56 OK 80 81 100 99 4.4-7.9 ~8400=80, 9864/4.0=47...(11) QG2 ILE 58 + H ILE 56 OK 35 85 85 48 5.9-9.1 3.2/9825=27, 8272/4.0=15 Violated in 0 structures by 0.00 A. Peak 6519 from nnoeabs.peaks (8.03, 8.03, 120.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ILE 58 + H ILE 58 OK 100 100 - 100 H ARG 144 + H ARG 144 OK 97 97 - 100 Peak 6520 from nnoeabs.peaks (4.41, 8.03, 120.66 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 57 + H ILE 58 OK 100 100 100 100 2.2-2.9 3.6=100 HA ILE 58 + H ILE 58 OK 76 76 100 100 2.7-2.9 3.0=100 HB THR 18 - H ILE 58 far 3 68 5 - 5.7-20.1 HA ASN 84 - H ARG 144 far 0 69 0 - 8.5-21.2 Violated in 0 structures by 0.00 A. Peak 6521 from nnoeabs.peaks (1.65, 8.03, 120.66 ppm; 6.80 A): 2 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + H ILE 58 OK 100 100 100 100 1.9-4.3 3.9=100 HB2 ARG 145 + H ARG 144 OK 79 80 100 98 4.2-6.0 ~10382=78, ~10516=74...(6) HB2 LYS 114 - H ARG 144 far 5 98 5 - 6.8-19.7 HD2 LYS 24 - H ILE 58 far 4 81 5 - 7.5-18.9 HG2 ARG 140 - H ARG 144 lone 2 97 75 2 4.7-10.1 HB2 LEU 95 - H ILE 58 far 0 90 0 - 8.7-15.5 HB3 LEU 26 - H ILE 58 far 0 93 0 - 9.0-14.8 HG13 ILE 136 - H ARG 144 far 0 97 0 - 9.2-14.4 HB2 ARG 145 - H ILE 58 far 0 85 0 - 9.2-27.0 Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (4.43, 8.03, 120.66 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 58 + H ILE 58 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 57 + H ILE 58 OK 76 76 100 100 2.2-2.9 3.6=100 HA ASP 137 - H ARG 144 poor 13 53 25 - 7.5-11.3 HA ASN 84 - H ARG 144 far 0 98 0 - 8.5-21.2 Violated in 0 structures by 0.00 A. Peak 6528 from nnoeabs.peaks (1.70, 8.03, 120.66 ppm; 3.99 A): 2 out of 10 assignments used, quality = 1.00: * HB ILE 58 + H ILE 58 OK 100 100 100 100 2.2-3.2 3.9=100 HB3 ARG 144 + H ARG 144 OK 56 56 100 100 2.5-3.4 4.0=95, 1.8/7878=87...(19) HG3 ARG 141 - H ARG 144 far 0 82 0 - 5.7-9.4 HG LEU 97 - H ILE 58 far 0 89 0 - 5.8-14.6 HG LEU 66 - H ILE 58 far 0 76 0 - 6.4-11.8 HD2 LYS 86 - H ARG 144 far 0 98 0 - 7.1-20.8 HB3 ARG 109 - H ARG 144 far 0 76 0 - 8.6-16.8 HB3 LEU 95 - H ILE 58 far 0 100 0 - 8.7-15.6 HB3 ARG 109 - H ILE 58 far 0 81 0 - 8.9-15.7 HG LEU 26 - H ILE 58 far 0 96 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (0.58, 8.03, 120.66 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + H ILE 58 OK 100 100 100 100 3.6-3.9 4.0=100 QD1 ILE 58 + H ILE 58 OK 83 83 100 100 2.4-3.7 4.9=100 QD1 ILE 56 + H ILE 58 OK 76 85 100 90 4.7-7.3 10426/3.6=48, ~11204=40...(7) QD1 LEU 66 - H ILE 58 poor 19 100 75 26 5.8-9.1 10594/3.6=11...(3) Violated in 0 structures by 0.00 A. Peak 6530 from nnoeabs.peaks (1.28, 8.03, 120.66 ppm; 6.80 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + H ILE 58 OK 100 100 100 100 2.0-3.3 4.5=100 HG13 ILE 58 + H ILE 58 OK 100 100 100 100 3.5-4.5 4.5=100 HB3 LEU 97 - H ILE 58 poor 19 63 30 - 5.6-12.9 QB ALA 104 - H ILE 58 far 15 100 15 - 7.1-10.9 HG3 LYS 24 - H ILE 58 far 8 85 10 - 6.8-17.4 QG2 THR 102 - H ILE 58 lone 1 89 25 3 5.7-13.1 HG2 LYS 61 - H ILE 58 far 0 83 0 - 8.6-11.2 HG3 LYS 61 - H ILE 58 far 0 68 0 - 8.9-11.5 QG2 THR 102 - H ARG 144 far 0 84 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 6531 from nnoeabs.peaks (1.29, 8.03, 120.66 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 58 + H ILE 58 OK 100 100 100 100 3.5-4.5 4.5=100 HG12 ILE 58 + H ILE 58 OK 100 100 100 100 2.0-3.3 4.5=100 QG2 THR 102 - H ILE 58 poor 20 78 25 - 5.7-13.1 QB ALA 104 - H ILE 58 far 15 98 15 - 7.1-10.9 HG3 LYS 24 - H ILE 58 far 9 93 10 - 6.8-17.4 HG2 LYS 61 - H ILE 58 far 0 71 0 - 8.6-11.2 QG2 THR 102 - H ARG 144 far 0 74 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 6532 from nnoeabs.peaks (0.56, 8.03, 120.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + H ILE 58 OK 100 100 100 100 2.4-3.7 4.9=100 QG2 ILE 58 + H ILE 58 OK 83 83 100 100 3.6-3.9 4.0=100 QD1 LEU 66 - H ILE 58 lone 12 87 75 19 5.8-9.1 10594/3.6=13, 9837/7874=4 Violated in 0 structures by 0.00 A. Peak 6534 from nnoeabs.peaks (8.97, 8.97, 125.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 59 + H MET 59 OK 100 100 - 100 Peak 6536 from nnoeabs.peaks (4.43, 8.97, 125.89 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 58 + H MET 59 OK 100 100 100 100 2.2-2.6 1552=100, 1562/1568=53...(14) HA PRO 57 - H MET 59 poor 14 76 40 47 4.6-6.7 1586/1592=14...(9) Violated in 0 structures by 0.00 A. Peak 6537 from nnoeabs.peaks (1.70, 8.97, 125.89 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 58 + H MET 59 OK 100 100 100 100 2.5-4.6 4.4=100 HG LEU 97 + H MET 59 OK 22 89 35 72 4.7-11.0 4.3/6542=18, 3210/3.0=13...(15) HB3 LEU 95 - H MET 59 lone 3 100 25 12 5.4-12.8 3139/3.9=6, 3192/6542=4 HG LEU 26 - H MET 59 far 0 96 0 - 7.8-13.1 HG LEU 66 - H MET 59 far 0 76 0 - 7.8-11.9 HD2 LYS 93 - H MET 59 far 0 76 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 6538 from nnoeabs.peaks (0.58, 8.97, 125.89 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + H MET 59 OK 100 100 100 100 1.7-3.7 1568=100, 1562/1552=68...(18) QD1 ILE 58 + H MET 59 OK 83 83 100 100 3.1-4.2 1592=73, 3.1/1568=71...(21) QD1 ILE 56 - H MET 59 poor 10 85 25 49 5.1-9.3 11202/8298=15...(12) QD1 LEU 66 - H MET 59 far 0 100 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (1.28, 8.97, 125.89 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + H MET 59 OK 100 100 100 100 4.6-5.6 3.2/1568=100...(15) HG13 ILE 58 + H MET 59 OK 100 100 100 100 4.6-5.9 3.2/1568=100...(16) QB ALA 104 + H MET 59 OK 91 100 95 96 5.4-8.3 9200/6.2=83, 9202/4.7=28...(11) HB3 LEU 97 + H MET 59 OK 50 63 85 93 2.8-9.6 3.0/6542=34...(16) HG2 LYS 61 + H MET 59 OK 38 83 55 83 5.8-9.4 4.9/11695=61...(5) HG3 LYS 61 - H MET 59 poor 14 68 20 - 7.1-9.4 QG2 THR 99 - H MET 59 far 7 68 10 - 8.1-10.9 QG2 THR 102 - H MET 59 lone 4 89 30 17 6.1-12.1 9191/8297=6, 9191/8297=5 HG3 LYS 24 - H MET 59 lone 4 85 35 13 3.2-15.1 9819/8296=7, 10888/6543=4 Violated in 0 structures by 0.00 A. Peak 6540 from nnoeabs.peaks (1.29, 8.97, 125.89 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HG13 ILE 58 + H MET 59 OK 100 100 100 100 4.6-5.9 3.2/1568=100...(16) HG12 ILE 58 + H MET 59 OK 100 100 100 100 4.6-5.6 3.2/1568=100...(15) QB ALA 104 + H MET 59 OK 88 98 95 95 5.4-8.3 9200/6.2=81, 9202/4.7=27...(10) HG2 LYS 61 + H MET 59 OK 31 71 55 81 5.8-9.4 4.9/11695=61...(4) HG3 LYS 24 - H MET 59 lone 5 93 35 15 3.2-15.1 9819/8296=8, 10888/6543=4 QG2 THR 102 - H MET 59 lone 4 78 30 15 6.1-12.1 9191/8297=5, 9191/8297=4 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (0.56, 8.97, 125.89 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 58 + H MET 59 OK 100 100 100 100 3.1-4.2 1592=95, 3.1/1568=70...(21) QG2 ILE 58 + H MET 59 OK 83 83 100 100 1.7-3.7 4.3=82, 3.2/1552=66...(18) QD1 LEU 66 - H MET 59 far 0 87 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (4.56, 8.97, 125.89 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + H MET 59 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 97 + H MET 59 OK 52 99 70 75 4.2-7.6 1610/3.9=21, 1602/3.9=18...(16) HA PRO 98 - H MET 59 far 0 95 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 6543 from nnoeabs.peaks (1.92, 8.97, 125.89 ppm; 4.69 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 59 + H MET 59 OK 100 100 100 100 2.1-3.8 3.9=100 HB2 GLN 62 + H MET 59 OK 53 99 60 89 4.4-6.4 4.0/8296=55...(9) HB2 LYS 24 - H MET 59 poor 17 85 20 - 5.1-13.9 HB3 GLN 111 - H MET 59 far 4 81 5 - 5.7-9.7 HG2 PRO 12 - H MET 59 lone 2 99 30 8 4.5-12.4 8273/1568=3, 6586/8296=1 HG3 PRO 12 - H MET 59 lone 1 100 25 5 3.1-13.2 1595/3.0=1, 8273/1568=1 HB ILE 101 - H MET 59 far 0 87 0 - 6.4-10.3 HB3 LEU 69 - H MET 59 far 0 93 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (1.78, 8.97, 125.89 ppm; 4.70 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 59 + H MET 59 OK 100 100 100 100 2.1-3.4 3.9=100 HG2 PRO 57 + H MET 59 OK 44 99 75 59 4.5-8.2 8267/11022=30...(9) HG LEU 95 - H MET 59 far 4 85 5 - 6.2-11.7 HB3 LYS 24 - H MET 59 far 4 83 5 - 5.7-13.8 HB2 PRO 12 - H MET 59 lone 1 87 25 4 3.6-12.8 2.3/6543=1 HB3 ARG 55 - H MET 59 far 0 100 0 - 8.6-12.4 HB3 ARG 145 - H MET 59 far 0 93 0 - 9.7-28.3 Violated in 0 structures by 0.00 A. Peak 6547 from nnoeabs.peaks (1.99, 8.97, 125.89 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 59 + H MET 59 OK 100 100 100 100 1.9-5.7 6.2=100 HB VAL 63 + H MET 59 OK 100 100 100 100 3.6-6.7 8363/3.6=100...(11) HB2 GLN 111 + H MET 59 OK 37 99 75 50 6.2-10.4 11592/11022=33...(6) HB3 MET 11 - H MET 59 poor 13 65 20 - 7.2-14.1 QE MET 11 - H MET 59 lone 3 95 55 6 5.2-10.2 1599/3.0=2 Violated in 0 structures by 0.00 A. Peak 6549 from nnoeabs.peaks (9.31, 9.31, 129.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H ALA 60 OK 100 100 - 100 Peak 6551 from nnoeabs.peaks (4.56, 9.31, 129.85 ppm; 3.86 A): 3 out of 3 assignments used, quality = 1.00: * HA MET 59 + H ALA 60 OK 100 100 100 100 2.1-2.3 3.6=100 HA LEU 97 + H ALA 60 OK 25 99 35 71 3.9-7.7 1610/4.1=17, 8311/2.9=16...(13) HA PRO 98 + H ALA 60 OK 24 95 30 84 3.1-8.7 ~10529=28, ~10394=26...(17) Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (2.38, 9.31, 129.85 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 59 + H ALA 60 OK 100 100 100 100 3.7-5.8 4.6=100 HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.7-5.6 4.6=100 HG3 MET 11 - H ALA 60 poor 8 99 40 21 4.9-18.0 ~10591=17, ~8323=3 Violated in 0 structures by 0.00 A. Peak 6555 from nnoeabs.peaks (2.39, 9.31, 129.85 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.7-5.6 4.6=100 HG2 MET 59 + H ALA 60 OK 100 100 100 100 3.7-5.8 4.6=100 HG3 MET 11 - H ALA 60 poor 8 96 40 21 4.9-18.0 ~10591=17, ~8323=3 Violated in 0 structures by 0.00 A. Peak 6557 from nnoeabs.peaks (3.96, 9.31, 129.85 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 60 + H ALA 60 OK 100 100 100 100 2.3-2.3 2.8=100 HB3 SER 103 - H ALA 60 far 5 99 5 - 5.3-13.0 HA PHE 106 - H ALA 60 far 0 100 0 - 9.5-13.6 HA3 GLY 94 - H ALA 60 far 0 100 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 6558 from nnoeabs.peaks (1.34, 9.31, 129.85 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + H ALA 60 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 6559 from nnoeabs.peaks (8.42, 9.31, 129.85 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + H ALA 60 OK 100 100 100 100 2.6-3.6 4.6=100 H SER 103 - H ALA 60 far 10 68 15 - 5.6-10.8 Violated in 0 structures by 0.00 A. Peak 6560 from nnoeabs.peaks (8.42, 8.42, 109.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 61 + H LYS 61 OK 100 100 - 100 Peak 6561 from nnoeabs.peaks (9.31, 8.42, 109.22 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H LYS 61 OK 100 100 100 100 2.6-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6562 from nnoeabs.peaks (3.96, 8.42, 109.22 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 60 + H LYS 61 OK 100 100 100 100 2.2-2.9 3.6=100 HB3 SER 103 - H LYS 61 far 0 99 0 - 7.4-15.6 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (1.34, 8.42, 109.22 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + H LYS 61 OK 100 100 100 100 3.5-3.7 1648=97, 2.1/1644=61...(19) Violated in 20 structures by 0.30 A. Peak 6564 from nnoeabs.peaks (3.62, 8.42, 109.22 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + H LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 HD3 PRO 12 - H LYS 61 far 3 63 5 - 4.3-15.8 Violated in 0 structures by 0.00 A. Peak 6565 from nnoeabs.peaks (1.96, 8.42, 109.22 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + H LYS 61 OK 100 100 100 100 3.0-4.0 3.8=100 HB3 PRO 98 - H LYS 61 poor 19 99 30 63 3.6-8.7 8326/6563=17...(9) HB3 MET 11 - H LYS 61 far 0 100 0 - 6.3-14.0 HB ILE 56 - H LYS 61 far 0 100 0 - 8.2-11.8 Violated in 2 structures by 0.00 A. Peak 6566 from nnoeabs.peaks (2.07, 8.42, 109.22 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 61 + H LYS 61 OK 100 100 100 100 3.1-4.2 3.8=100 HG3 PRO 98 + H LYS 61 OK 32 90 55 64 4.5-7.1 8327/6563=22...(13) HB3 GLN 62 - H LYS 61 far 15 100 15 - 5.0-6.7 HG2 PRO 98 - H LYS 61 poor 13 63 20 - 4.9-7.2 HB3 GLN 25 - H LYS 61 far 0 78 0 - 8.8-17.8 Violated in 4 structures by 0.01 A. Peak 6567 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 3.88 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + H LYS 61 OK 99 100 100 99 2.9-4.6 4.9=51, 1.8/1682=36...(30) HG3 LYS 61 + H LYS 61 OK 99 99 100 99 3.3-5.2 4.9=51, 1.8/1682=36...(30) HG13 ILE 58 - H LYS 61 poor 14 71 20 - 5.1-6.4 QG2 THR 102 - H LYS 61 far 0 100 0 - 5.5-11.4 HG12 ILE 58 - H LYS 61 far 0 83 0 - 5.7-7.1 HB3 LEU 97 - H LYS 61 far 0 99 0 - 6.1-11.3 QG2 THR 99 - H LYS 61 far 0 99 0 - 6.9-11.2 QB ALA 104 - H LYS 61 far 0 90 0 - 6.9-9.3 Violated in 4 structures by 0.01 A. Peak 6568 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + H LYS 61 OK 100 100 100 100 3.3-5.2 4.9=52, 1.8/1682=37...(30) HG2 LYS 61 + H LYS 61 OK 99 99 100 100 2.9-4.6 4.9=52, 1.8/1682=36...(31) HG12 ILE 101 - H LYS 61 far 3 63 5 - 5.2-9.9 QG2 THR 102 - H LYS 61 far 0 98 0 - 5.5-11.4 HG12 ILE 58 - H LYS 61 far 0 68 0 - 5.7-7.1 HB3 LEU 97 - H LYS 61 far 0 100 0 - 6.1-11.3 QG2 THR 99 - H LYS 61 far 0 100 0 - 6.9-11.2 QB ALA 104 - H LYS 61 far 0 78 0 - 6.9-9.3 Violated in 1 structures by 0.01 A. Peak 6569 from nnoeabs.peaks (1.59, 8.42, 109.22 ppm; 5.60 A): 3 out of 4 assignments used, quality = 1.00: * HD2 LYS 61 + H LYS 61 OK 100 100 100 100 1.9-5.2 6.2=74, 3.0/6567=47...(30) HD3 LYS 61 + H LYS 61 OK 100 100 100 100 2.1-6.0 6.2=74, 3.0/6567=47...(30) HB2 LEU 97 + H LYS 61 OK 33 96 50 70 5.1-10.8 8325/6563=32...(10) HB3 LEU 64 - H LYS 61 far 4 76 5 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 6570 from nnoeabs.peaks (1.59, 8.42, 109.22 ppm; 5.60 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 61 + H LYS 61 OK 100 100 100 100 1.9-5.2 6.2=74, 3.0/6567=47...(30) * HD3 LYS 61 + H LYS 61 OK 100 100 100 100 2.1-6.0 6.2=74, 3.0/6567=47...(30) HB2 LEU 97 + H LYS 61 OK 33 96 50 70 5.1-10.8 8325/6563=32...(10) HB3 LEU 64 - H LYS 61 far 4 76 5 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 6573 from nnoeabs.peaks (7.73, 8.42, 109.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 62 + H LYS 61 OK 100 100 100 100 2.5-3.2 3.3=100 H SER 100 - H LYS 61 far 0 100 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 6574 from nnoeabs.peaks (7.73, 7.73, 119.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 62 + H GLN 62 OK 100 100 - 100 Peak 6575 from nnoeabs.peaks (8.42, 7.73, 119.01 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 61 + H GLN 62 OK 100 100 100 100 2.5-3.2 3.3=100 H SER 103 - H GLN 62 far 0 68 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 6576 from nnoeabs.peaks (3.62, 7.73, 119.01 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + H GLN 62 OK 100 100 100 100 3.0-3.5 3.5=100 HD3 PRO 12 - H GLN 62 far 3 63 5 - 5.5-13.3 Violated in 0 structures by 0.00 A. Peak 6577 from nnoeabs.peaks (1.96, 7.73, 119.01 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + H GLN 62 OK 100 100 100 100 3.2-4.4 4.6=100 HB3 PRO 98 + H GLN 62 OK 56 99 90 63 4.6-7.8 2.3/6587=14...(13) HB3 MET 11 - H GLN 62 far 5 100 5 - 5.8-12.0 HB ILE 56 - H GLN 62 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 6578 from nnoeabs.peaks (2.07, 7.73, 119.01 ppm; 4.60 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + H GLN 62 OK 100 100 100 100 3.5-4.5 4.6=98, 8332/8294=39...(16) HB3 GLN 62 + H GLN 62 OK 100 100 100 100 2.6-3.9 4.0=100 HG3 PRO 98 + H GLN 62 OK 50 90 80 69 3.3-6.3 2.3/6577=25, 6566/3.3=17...(13) HG2 PRO 98 + H GLN 62 OK 20 63 50 64 3.2-7.4 2.3/6577=25...(13) HB3 GLN 25 - H GLN 62 far 4 78 5 - 6.0-15.1 HB2 LEU 26 - H GLN 62 far 0 100 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 6579 from nnoeabs.peaks (1.26, 7.73, 119.01 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + H GLN 62 OK 100 100 100 100 2.3-5.8 1683/3.5=51, 1682/3.3=50...(20) HG3 LYS 61 + H GLN 62 OK 99 99 100 100 4.0-5.9 1694/3.5=50, 6567/3.3=50...(18) HG12 ILE 58 + H GLN 62 OK 83 83 100 100 6.1-7.8 3.2/8294=97...(12) HG13 ILE 58 + H GLN 62 OK 71 71 100 100 5.1-7.4 3.2/8294=97...(14) HB3 LEU 97 + H GLN 62 OK 24 99 75 33 4.3-10.7 ~6570=10, ~6569=10...(6) QG2 THR 102 - H GLN 62 far 15 100 15 - 7.2-12.7 QB ALA 104 - H GLN 62 poor 10 90 45 25 6.7-9.1 6539/8296=9, 9199/6586=8...(4) QG2 THR 99 - H GLN 62 far 10 99 10 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 6580 from nnoeabs.peaks (1.26, 7.73, 119.01 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + H GLN 62 OK 100 100 100 100 4.0-5.9 1694/3.5=50, 6568/3.3=50...(18) HG2 LYS 61 + H GLN 62 OK 99 99 100 100 2.3-5.8 1683/3.5=50, 1682/3.3=50...(20) HG12 ILE 58 + H GLN 62 OK 68 68 100 100 6.1-7.8 3.2/8294=97...(12) HG12 ILE 101 + H GLN 62 OK 28 63 65 68 5.1-10.4 ~10541=30, ~8321=26...(8) HB3 LEU 97 + H GLN 62 OK 24 100 75 32 4.3-10.7 ~6570=10, ~6569=10...(7) QG2 THR 102 - H GLN 62 far 15 98 15 - 7.2-12.7 QG2 THR 99 - H GLN 62 far 10 100 10 - 6.6-10.4 QB ALA 104 - H GLN 62 lone 7 78 45 20 6.7-9.1 9199/6586=7, 6539/8296=6...(4) Violated in 0 structures by 0.00 A. Peak 6585 from nnoeabs.peaks (4.66, 7.73, 119.01 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + H GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 HA MET 11 - H GLN 62 far 0 100 0 - 7.3-14.0 Violated in 0 structures by 0.00 A. Peak 6586 from nnoeabs.peaks (1.93, 7.73, 119.01 ppm; 4.03 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLN 62 + H GLN 62 OK 100 100 100 100 2.3-3.9 4.0=100 HB2 MET 59 + H GLN 62 OK 71 99 95 76 3.8-5.6 3.9/8338=40, 4.8/8315=21...(12) HB3 PRO 98 - H GLN 62 poor 15 71 45 46 4.6-7.8 2.3/6587=11...(12) HB2 LYS 24 - H GLN 62 far 10 68 15 - 4.7-13.8 HG2 PRO 12 - H GLN 62 lone 5 100 35 15 4.3-10.4 11136/8315=3, ~1753=2...(7) HG3 PRO 12 - H GLN 62 lone 4 100 25 14 4.7-12.0 11136/8315=3, ~1753=2...(6) HB ILE 101 - H GLN 62 far 0 71 0 - 7.2-10.6 HB ILE 56 - H GLN 62 far 0 60 0 - 8.5-10.5 HB3 GLN 111 - H GLN 62 far 0 63 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 6587 from nnoeabs.peaks (2.07, 7.73, 119.01 ppm; 4.60 A): 4 out of 6 assignments used, quality = 1.00: * HB3 GLN 62 + H GLN 62 OK 100 100 100 100 2.6-3.9 4.0=100 HB3 LYS 61 + H GLN 62 OK 99 100 100 100 3.5-4.5 4.6=98, 8332/8294=38...(16) HG3 PRO 98 + H GLN 62 OK 54 97 80 69 3.3-6.3 2.3/6577=25, 6566/3.3=17...(13) HG2 PRO 98 + H GLN 62 OK 25 76 50 65 3.2-7.4 2.3/6577=25...(14) HB3 GLN 25 - H GLN 62 far 3 65 5 - 6.0-15.1 HB2 LEU 26 - H GLN 62 far 0 100 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 6588 from nnoeabs.peaks (2.29, 7.73, 119.01 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + H GLN 62 OK 98 100 100 98 1.7-4.8 4.9=94, 8329/3.3=20...(10) HG3 GLN 62 + H GLN 62 OK 98 100 100 98 1.9-4.8 4.9=94, 8329/3.3=20...(10) Violated in 0 structures by 0.00 A. Peak 6589 from nnoeabs.peaks (2.29, 7.73, 119.01 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + H GLN 62 OK 98 100 100 98 1.9-4.8 4.9=94, 8329/3.3=20...(11) HG2 GLN 62 + H GLN 62 OK 98 100 100 98 1.7-4.8 4.9=94, 8329/3.3=20...(10) Violated in 0 structures by 0.00 A. Peak 6592 from nnoeabs.peaks (6.86, 6.86, 111.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 62 + HE21 GLN 62 OK 100 100 - 100 HD22 ASN 54 + HD22 ASN 54 OK 35 35 - 100 Peak 6595 from nnoeabs.peaks (1.93, 6.86, 111.72 ppm; 5.51 A): 1 out of 15 assignments used, quality = 1.00: * HB2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.3-4.8 4.6=100 HB2 MET 59 - HE21 GLN 62 poor 19 99 40 47 6.4-9.8 6586/6.7=17, 1782/3.5=10...(6) HB3 PRO 98 - HE21 GLN 62 poor 14 71 50 38 2.0-11.5 2.3/6596=8, 2.3/6596=6...(10) HB3 PRO 52 - HD22 ASN 54 poor 14 43 55 57 4.5-9.9 10436/4.3=38...(6) HB2 LYS 24 - HE21 GLN 62 poor 11 68 35 48 3.4-15.6 11371/5.8=27...(4) HG2 PRO 52 - HD22 ASN 54 poor 8 42 20 - 5.0-12.3 HG3 PRO 12 - HE21 GLN 62 lone 8 100 40 20 2.4-15.7 10020=4, 102/3.5=3...(7) HG2 PRO 12 - HE21 GLN 62 lone 8 100 40 19 2.1-14.0 1.8/10020=4, 10020=3...(7) HB ILE 101 - HE21 GLN 62 far 7 71 10 - 6.6-15.9 HB ILE 56 - HE21 GLN 62 far 3 60 5 - 7.0-14.2 HG2 PRO 12 - HD22 ASN 54 far 2 48 5 - 6.6-27.6 HG3 PRO 12 - HD22 ASN 54 far 0 47 0 - 7.6-26.1 HB ILE 56 - HD22 ASN 54 far 0 22 0 - 8.4-12.6 HB3 GLN 111 - HD22 ASN 54 far 0 24 0 - 9.0-15.8 QE MET 68 - HE21 GLN 62 far 0 85 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 6596 from nnoeabs.peaks (2.07, 6.86, 111.72 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HB3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.1-5.4 4.6=100 HB3 LYS 61 + HE21 GLN 62 OK 46 100 75 61 4.1-9.2 6578/6.7=24, 1751/5.8=19...(7) HG3 PRO 98 + HE21 GLN 62 OK 34 97 65 55 3.6-11.7 6587/6.7=12, 1783/3.5=8...(11) HG2 PRO 98 + HE21 GLN 62 OK 24 76 60 53 3.2-12.1 1751/5.8=8, 2.3/6595=8...(12) HB3 GLN 25 - HE21 GLN 62 poor 20 65 30 - 4.4-13.2 HB VAL 53 - HD22 ASN 54 poor 19 22 85 - 4.7-9.0 HB2 PRO 52 - HD22 ASN 54 poor 8 40 50 41 5.9-11.3 ~10447=21, ~3622=10...(5) HB2 LEU 26 - HE21 GLN 62 far 5 100 5 - 7.5-17.0 Violated in 0 structures by 0.00 A. Peak 6597 from nnoeabs.peaks (2.29, 6.86, 111.72 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.2-4.1 3.5=100 HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6598 from nnoeabs.peaks (2.29, 6.86, 111.72 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.4-4.1 3.5=100 HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6599 from nnoeabs.peaks (7.47, 6.86, 111.72 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 62 + HE21 GLN 62 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 25 - HE21 GLN 62 far 3 68 5 - 3.0-13.5 HE21 GLN 47 - HD22 ASN 54 far 0 42 0 - 6.6-14.7 Violated in 0 structures by 0.00 A. Peak 6600 from nnoeabs.peaks (7.47, 7.47, 111.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 62 + HE22 GLN 62 OK 100 100 - 100 HE21 GLN 47 + HE21 GLN 47 OK 63 63 - 100 Peak 6603 from nnoeabs.peaks (1.93, 7.47, 111.72 ppm; 5.03 A): 4 out of 11 assignments used, quality = 1.00: * HB2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.1-4.9 4.6=100 HG2 PRO 52 + HE21 GLN 47 OK 28 63 70 64 3.1-8.4 2.3/6604=22, ~8180=18...(6) HB3 PRO 52 + HE21 GLN 47 OK 26 64 65 62 3.0-7.4 1.8/6604=24, ~8180=17...(6) HB2 MET 59 + HE22 GLN 62 OK 20 99 45 46 4.8-9.8 6586/6.7=13, 1782/3.5=9...(7) HB3 PRO 98 - HE22 GLN 62 poor 12 71 55 32 2.4-11.0 ~6596=6, 6595/1.7=5...(9) HG2 PRO 12 - HE22 GLN 62 lone 6 100 40 15 2.5-12.7 6595/1.7=3, ~10020=3...(6) HB2 LYS 24 - HE22 GLN 62 poor 6 68 30 30 2.1-15.6 11371/5.8=22...(3) HG3 PRO 12 - HE22 GLN 62 lone 6 100 35 16 3.2-14.5 10020/1.7=4, 102/3.5=3...(6) HB ILE 101 - HE22 GLN 62 far 4 71 5 - 5.8-15.2 HB ILE 56 - HE22 GLN 62 far 0 60 0 - 8.1-13.6 QE MET 68 - HE22 GLN 62 far 0 85 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 6604 from nnoeabs.peaks (2.07, 7.47, 111.72 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.99: * HB3 GLN 62 + HE22 GLN 62 OK 98 100 100 98 1.9-4.6 4.6=98, 8343/8340=35 HB2 PRO 52 + HE21 GLN 47 OK 50 60 95 87 2.1-6.1 10472/5.1=45...(9) HB3 LYS 61 - HE22 GLN 62 poor 15 100 40 38 4.1-9.9 6578/6.7=10, 4444/3.5=10...(6) HG3 PRO 98 - HE22 GLN 62 poor 12 97 40 31 3.3-10.9 1783/3.5=6, 6587/6.7=5...(9) HG2 PRO 98 - HE22 GLN 62 poor 10 76 45 29 2.8-11.2 ~6596=5, 1783/3.5=4...(10) HB3 GLN 25 - HE22 GLN 62 far 10 65 15 - 5.0-12.7 HB2 LEU 26 - HE22 GLN 62 far 5 100 5 - 5.9-16.7 HB VAL 53 - HE21 GLN 47 far 0 35 0 - 6.7-12.5 HD2 ARG 49 - HE21 GLN 47 far 0 70 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 6605 from nnoeabs.peaks (2.29, 7.47, 111.72 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.1-3.6 3.5=100 HG3 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 6606 from nnoeabs.peaks (2.29, 7.47, 111.72 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.1-4.0 3.5=100 HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 6607 from nnoeabs.peaks (6.86, 7.47, 111.72 ppm; 2.50 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 62 + HE22 GLN 62 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 47 + HE21 GLN 47 OK 48 48 100 100 1.7-1.7 1.7=100 HZ PHE 23 - HE22 GLN 62 far 0 76 0 - 4.3-24.8 HD22 ASN 54 - HE21 GLN 47 far 0 53 0 - 6.6-14.7 Violated in 0 structures by 0.00 A. Peak 6608 from nnoeabs.peaks (8.29, 8.29, 127.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 64 + H LEU 64 OK 100 100 - 100 Peak 6609 from nnoeabs.peaks (4.03, 8.29, 127.59 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 63 + H LEU 64 OK 100 100 100 100 2.1-2.4 3.6=100 HA GLN 25 + H LEU 64 OK 26 89 45 65 4.3-10.8 1803/4.3=21, 1798/4.4=19...(12) HB THR 107 - H LEU 64 far 0 98 0 - 6.4-10.2 HA LEU 69 - H LEU 64 far 0 63 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 6610 from nnoeabs.peaks (1.99, 8.29, 127.59 ppm; 4.83 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 63 + H LEU 64 OK 100 100 100 100 3.2-4.3 4.4=100 QE MET 59 + H LEU 64 OK 83 100 90 92 2.8-6.9 10409/9845=59...(12) HB2 GLN 111 - H LEU 64 far 15 99 15 - 6.0-8.5 QE MET 11 - H LEU 64 far 0 96 0 - 6.8-12.2 HB3 MET 11 - H LEU 64 far 0 63 0 - 8.8-15.8 Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (0.91, 8.29, 127.59 ppm; 4.71 A): 4 out of 10 assignments used, quality = 1.00: * QG1 VAL 63 + H LEU 64 OK 100 100 100 100 2.5-4.4 4.4=100 HB2 LEU 64 + H LEU 64 OK 96 96 100 100 2.1-3.6 3.8=100 QG2 VAL 63 + H LEU 64 OK 83 83 100 100 1.8-3.6 4.3=100 QD1 LEU 97 + H LEU 64 OK 32 68 60 79 4.0-9.7 3.2/6615=23, ~1811=15...(14) QD1 ILE 101 - H LEU 64 poor 7 81 30 29 5.3-8.9 10178/6615=13...(5) HB2 LEU 108 - H LEU 64 far 4 78 5 - 4.9-10.6 QG2 ILE 101 - H LEU 64 far 4 73 5 - 5.6-10.0 QD2 LEU 29 - H LEU 64 far 0 99 0 - 6.6-9.7 QG1 VAL 53 - H LEU 64 far 0 100 0 - 7.6-10.7 QG2 ILE 91 - H LEU 64 far 0 83 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (0.93, 8.29, 127.59 ppm; 4.67 A): 3 out of 7 assignments used, quality = 1.00: * QG2 VAL 63 + H LEU 64 OK 100 100 100 100 1.8-3.6 4.3=100 HB2 LEU 64 + H LEU 64 OK 99 99 100 100 2.1-3.6 3.8=100 QG1 VAL 63 + H LEU 64 OK 83 83 100 100 2.5-4.4 4.4=100 HB2 LEU 108 - H LEU 64 far 5 100 5 - 4.9-10.6 QD2 LEU 29 - H LEU 64 far 0 96 0 - 6.6-9.7 QG1 VAL 53 - H LEU 64 far 0 81 0 - 7.6-10.7 QG2 ILE 91 - H LEU 64 far 0 100 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 6613 from nnoeabs.peaks (4.17, 8.29, 127.59 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + H LEU 64 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6614 from nnoeabs.peaks (0.92, 8.29, 127.59 ppm; 4.73 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H LEU 64 OK 100 100 100 100 2.1-3.6 3.8=100 QG2 VAL 63 + H LEU 64 OK 99 99 100 100 1.8-3.6 4.3=100 QG1 VAL 63 + H LEU 64 OK 96 96 100 100 2.5-4.4 4.4=100 HB2 LEU 108 - H LEU 64 far 5 97 5 - 4.9-10.6 QD2 LEU 29 - H LEU 64 far 0 100 0 - 6.6-9.7 QG1 VAL 53 - H LEU 64 far 0 95 0 - 7.6-10.7 QG2 ILE 91 - H LEU 64 far 0 99 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 6615 from nnoeabs.peaks (1.62, 8.29, 127.59 ppm; 4.88 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 64 + H LEU 64 OK 100 100 100 100 2.3-3.3 3.8=100 HB2 LEU 97 + H LEU 64 OK 61 97 75 85 4.5-11.0 1811/3.0=33, 1819/3.8=27...(13) HD2 LYS 24 - H LEU 64 far 5 96 5 - 5.8-14.6 HB3 LEU 26 - H LEU 64 far 4 85 5 - 6.4-11.4 HG LEU 108 - H LEU 64 far 0 98 0 - 6.8-11.1 HD3 LYS 61 - H LEU 64 far 0 76 0 - 7.4-12.3 HD2 LYS 61 - H LEU 64 far 0 76 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 6616 from nnoeabs.peaks (1.14, 8.29, 127.59 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HG LEU 64 + H LEU 64 OK 100 100 100 100 2.6-4.6 5.2=100 QG2 THR 92 + H LEU 64 OK 47 90 60 86 5.8-9.5 10097/6610=35...(8) QD1 LEU 69 + H LEU 64 OK 36 63 75 77 4.8-8.8 11376/9845=35...(7) QG2 THR 18 + H LEU 64 OK 21 100 25 84 6.2-16.3 10864/4.4=79...(3) Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (0.63, 8.29, 127.59 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H LEU 64 OK 100 100 100 100 3.1-4.5 4.9=100 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (0.86, 8.29, 127.59 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + H LEU 64 OK 100 100 100 100 3.5-4.5 4.5=100 QG2 ILE 56 + H LEU 64 OK 99 99 100 100 1.8-3.4 10135/9812=71...(20) QD1 LEU 97 + H LEU 64 OK 50 81 70 88 4.0-9.7 3.2/6615=26, 3225/3.8=21...(15) QD2 LEU 97 + H LEU 64 OK 36 95 45 84 4.5-9.7 3.1/6615=27, ~1811=19...(14) QD1 ILE 101 - H LEU 64 poor 8 68 40 31 5.3-8.9 10178/6615=12...(5) QG2 ILE 101 - H LEU 64 far 8 76 10 - 5.6-10.0 Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (9.19, 9.19, 124.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + H ASP 65 OK 100 100 - 100 Peak 6622 from nnoeabs.peaks (4.17, 9.19, 124.99 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 64 + H ASP 65 OK 97 100 100 97 2.1-2.6 1815=82, 1849/1855=36...(10) HA PHE 67 - H ASP 65 far 0 76 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 6623 from nnoeabs.peaks (0.92, 9.19, 124.99 ppm; 3.69 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H ASP 65 OK 99 100 100 99 2.4-4.6 3.0/6622=67, 4.4=59...(11) QG2 VAL 63 + H ASP 65 OK 90 99 95 97 2.1-5.9 11453=51, 8353/6625=46...(11) QG1 VAL 63 + H ASP 65 OK 82 96 90 95 2.4-5.9 2.1/11453=48...(11) QD2 LEU 29 + H ASP 65 OK 44 100 45 97 3.5-7.5 2.1/8072=58...(11) HB2 LEU 108 - H ASP 65 far 0 97 0 - 6.3-10.1 QG2 ILE 91 - H ASP 65 far 0 99 0 - 6.4-8.4 QG1 VAL 53 - H ASP 65 far 0 95 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 6624 from nnoeabs.peaks (1.62, 9.19, 124.99 ppm; 4.66 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 64 + H ASP 65 OK 100 100 100 100 2.6-4.6 4.4=100 HB2 LEU 97 + H ASP 65 OK 23 97 30 81 3.5-10.4 1811/6622=31...(10) HB3 LEU 26 + H ASP 65 OK 20 85 25 95 4.6-8.8 ~10902=39, ~10901=38...(11) HD2 LYS 24 - H ASP 65 poor 19 96 20 - 4.6-12.5 HG LEU 108 - H ASP 65 far 0 98 0 - 7.4-10.8 HD3 LYS 61 - H ASP 65 far 0 76 0 - 8.8-15.1 HD2 LYS 61 - H ASP 65 far 0 76 0 - 9.0-14.2 HG3 LYS 34 - H ASP 65 far 0 96 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (1.14, 9.19, 124.99 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.99: * HG LEU 64 + H ASP 65 OK 99 100 100 99 2.4-4.5 2.1/1855=65, 3.7/6622=60...(15) QD1 LEU 69 - H ASP 65 poor 16 63 25 - 3.5-7.9 QG2 THR 92 - H ASP 65 far 5 90 5 - 5.2-8.4 QG2 THR 18 - H ASP 65 far 0 100 0 - 6.0-17.1 HB2 LEU 72 - H ASP 65 far 0 63 0 - 8.3-11.0 Violated in 13 structures by 0.13 A. Peak 6626 from nnoeabs.peaks (0.63, 9.19, 124.99 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H ASP 65 OK 100 100 100 100 3.8-5.1 2.1/6625=82...(19) Violated in 18 structures by 0.49 A. Peak 6627 from nnoeabs.peaks (0.86, 9.19, 124.99 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.76: QG2 ILE 56 + H ASP 65 OK 57 99 85 68 2.8-6.4 11010/4.4=21...(10) * QD1 LEU 64 + H ASP 65 OK 44 100 45 98 1.8-5.2 1855=76, 1849/6622=51...(13) QD1 LEU 97 - H ASP 65 poor 9 81 25 43 3.3-8.6 3228/1855=9, 1814/6622=9...(11) QD2 LEU 97 - H ASP 65 far 5 95 5 - 4.2-9.3 QD1 ILE 101 - H ASP 65 far 0 68 0 - 6.0-9.9 QG2 ILE 101 - H ASP 65 far 0 76 0 - 7.6-11.3 Violated in 15 structures by 0.27 A. Peak 6628 from nnoeabs.peaks (4.35, 9.19, 124.99 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 65 + H ASP 65 OK 100 100 100 100 2.6-2.9 3.0=100 HA ASN 96 - H ASP 65 poor 9 78 30 37 3.0-11.7 3.6/6631=14...(7) HB THR 18 - H ASP 65 far 0 60 0 - 7.7-19.8 HA PRO 12 - H ASP 65 far 0 60 0 - 8.9-17.3 HA TYR 70 - H ASP 65 far 0 60 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (2.47, 9.19, 124.99 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASP 65 + H ASP 65 OK 97 100 100 97 2.1-3.8 1.8/6630=70, 4.0=64...(8) HG3 GLU 28 - H ASP 65 far 9 87 10 - 3.9-10.8 Violated in 5 structures by 0.04 A. Peak 6630 from nnoeabs.peaks (3.04, 9.19, 124.99 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.96: * HB3 ASP 65 + H ASP 65 OK 96 100 100 96 2.1-3.7 1.8/6629=74, 4.0=68...(8) HB2 TYR 27 - H ASP 65 poor 17 87 20 - 4.2-11.0 HB2 PHE 67 - H ASP 65 far 0 100 0 - 6.0-9.5 HD3 ARG 35 - H ASP 65 far 0 68 0 - 6.9-14.7 HE3 LYS 34 - H ASP 65 far 0 89 0 - 7.3-18.4 HE2 LYS 34 - H ASP 65 far 0 95 0 - 7.7-17.5 HB3 ASP 30 - H ASP 65 far 0 68 0 - 9.1-13.1 Violated in 6 structures by 0.02 A. Peak 6631 from nnoeabs.peaks (7.64, 9.19, 124.99 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 66 + H ASP 65 OK 100 100 100 100 4.2-4.6 4.4=100 H LEU 97 + H ASP 65 OK 53 95 70 80 2.7-8.9 11419/9853=40...(11) H LYS 93 - H ASP 65 far 0 89 0 - 6.3-10.8 Violated in 3 structures by 0.01 A. Peak 6632 from nnoeabs.peaks (7.64, 7.64, 123.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 66 + H LEU 66 OK 100 100 - 100 Peak 6634 from nnoeabs.peaks (4.35, 7.64, 123.68 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.98: * HA ASP 65 + H LEU 66 OK 98 100 100 98 2.1-2.6 1860=80, 10902/10875=40...(15) HA ASN 96 - H LEU 66 far 0 78 0 - 5.3-15.1 HA TYR 70 - H LEU 66 far 0 60 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (2.47, 7.64, 123.68 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 65 + H LEU 66 OK 100 100 100 100 2.3-4.4 4.6=100 HG3 GLU 28 - H LEU 66 poor 6 87 25 29 4.9-10.8 10540/4.6=10...(5) Violated in 0 structures by 0.00 A. Peak 6636 from nnoeabs.peaks (3.04, 7.64, 123.68 ppm; 4.72 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASP 65 + H LEU 66 OK 100 100 100 100 2.0-4.5 4.6=100 HB2 PHE 67 + H LEU 66 OK 93 100 100 93 4.2-5.8 3.7/6646=70, 4.4/6662=26...(14) HB2 TYR 27 - H LEU 66 poor 14 87 40 42 2.8-10.3 10565/11443=12...(9) HE2 LYS 34 - H LEU 66 far 14 95 15 - 6.0-14.4 HD3 ARG 35 - H LEU 66 far 10 68 15 - 5.2-11.6 HE3 LYS 34 - H LEU 66 far 9 89 10 - 4.7-14.2 HB3 ASP 30 - H LEU 66 far 0 68 0 - 8.8-13.4 HE2 LYS 36 - H LEU 66 far 0 68 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 6637 from nnoeabs.peaks (3.82, 7.64, 123.68 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + H LEU 66 OK 100 100 100 100 2.8-2.9 2.8=100 HA MET 68 - H LEU 66 far 0 87 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 6638 from nnoeabs.peaks (1.57, 7.64, 123.68 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 66 + H LEU 66 OK 100 100 100 100 2.3-3.6 3.9=100 HG3 LYS 36 - H LEU 66 far 0 76 0 - 8.3-12.9 HG3 ARG 55 - H LEU 66 far 0 71 0 - 8.4-15.0 HG3 ARG 124 - H LEU 66 far 0 99 0 - 8.5-15.3 HG2 ARG 55 - H LEU 66 far 0 65 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 6639 from nnoeabs.peaks (1.45, 7.64, 123.68 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + H LEU 66 OK 100 100 100 100 2.1-3.6 3.9=100 HB3 LYS 123 - H LEU 66 far 0 100 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (1.72, 7.64, 123.68 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 66 + H LEU 66 OK 100 100 100 100 2.4-4.3 2.1/1906=67, 2.1/1914=57...(19) HB3 LEU 95 - H LEU 66 far 4 81 5 - 5.0-10.5 HD2 LYS 36 - H LEU 66 far 0 99 0 - 8.6-13.2 HB ILE 58 - H LEU 66 far 0 76 0 - 9.8-13.3 Violated in 4 structures by 0.10 A. Peak 6641 from nnoeabs.peaks (0.57, 7.64, 123.68 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 66 + H LEU 66 OK 100 100 100 100 2.1-4.0 1906=100, 2.1/6640=75...(17) QD1 ILE 56 + H LEU 66 OK 72 81 95 93 1.7-6.2 10595/11443=34...(17) QD1 ILE 58 - H LEU 66 far 0 87 0 - 6.0-9.0 QG1 VAL 71 - H LEU 66 far 0 99 0 - 8.5-9.3 QG2 ILE 58 - H LEU 66 far 0 100 0 - 8.6-11.2 Violated in 1 structures by 0.01 A. Peak 6642 from nnoeabs.peaks (0.67, 7.64, 123.68 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + H LEU 66 OK 100 100 100 100 1.6-4.4 1914=71, 2.1/1906=68...(18) QD2 LEU 39 + H LEU 66 OK 97 100 100 97 1.9-5.0 11496/3.9=39...(22) HB3 LEU 116 - H LEU 66 far 0 97 0 - 7.7-9.4 Violated in 3 structures by 0.02 A. Peak 6643 from nnoeabs.peaks (7.29, 7.64, 123.68 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + H LEU 66 OK 100 100 100 100 2.2-3.0 6646=100, 8398/6634=60...(20) QD TYR 115 - H LEU 66 far 9 92 10 - 5.1-7.7 H ARG 35 - H LEU 66 far 4 83 5 - 5.2-10.9 H ASP 30 - H LEU 66 far 0 89 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 6644 from nnoeabs.peaks (7.07, 7.64, 123.68 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * H MET 68 + H LEU 66 OK 100 100 100 100 4.0-4.8 6664/6646=100, 6662=88...(11) QD TYR 70 + H LEU 66 OK 91 97 95 100 4.9-9.5 10556/11443=93...(10) QE PHE 67 + H LEU 66 OK 86 95 95 96 7.0-8.4 6.1/6646=78, 4.4/6636=39...(7) HD1 TRP 17 - H LEU 66 far 0 90 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 6645 from nnoeabs.peaks (7.29, 7.29, 113.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 67 + H PHE 67 OK 100 100 - 100 Peak 6646 from nnoeabs.peaks (7.64, 7.29, 113.07 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + H PHE 67 OK 100 100 100 100 2.2-3.0 6643=71, 6634/8398=48...(20) H LEU 97 - H PHE 67 far 0 95 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 6647 from nnoeabs.peaks (3.82, 7.29, 113.07 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 68 + H PHE 67 OK 34 87 40 99 5.4-5.9 2.9/6664=76, 3.6/6660=54...(21) HA LEU 72 - H PHE 67 far 0 71 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (1.57, 7.29, 113.07 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 66 + H PHE 67 OK 100 100 100 100 2.1-3.6 4.4=100 HG3 ARG 124 - H PHE 67 far 5 99 5 - 6.0-13.1 HG3 LYS 36 - H PHE 67 far 0 76 0 - 7.6-11.9 Violated in 0 structures by 0.00 A. Peak 6649 from nnoeabs.peaks (1.45, 7.29, 113.07 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 66 + H PHE 67 OK 100 100 100 100 1.8-3.6 4.4=94, 2.9/6650=65...(15) HB3 LYS 123 - H PHE 67 far 0 100 0 - 7.5-12.9 Violated in 0 structures by 0.00 A. Peak 6650 from nnoeabs.peaks (1.72, 7.29, 113.07 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 66 + H PHE 67 OK 99 100 100 99 3.8-5.2 2.9/6649=58...(13) HB3 LEU 95 - H PHE 67 far 0 81 0 - 6.1-10.3 HD2 LYS 36 - H PHE 67 far 0 99 0 - 9.1-12.2 Violated in 18 structures by 0.48 A. Peak 6651 from nnoeabs.peaks (0.57, 7.29, 113.07 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + H PHE 67 OK 100 100 100 100 3.9-4.9 2.1/6650=95, 1907/3.6=91...(21) QD1 ILE 56 + H PHE 67 OK 76 81 95 99 3.6-8.1 8261/9867=52...(18) QG1 VAL 71 - H PHE 67 far 0 99 0 - 6.8-8.2 QD1 ILE 58 - H PHE 67 far 0 87 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 6652 from nnoeabs.peaks (0.67, 7.29, 113.07 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H PHE 67 OK 99 100 100 99 1.5-5.1 11496/4.4=37...(27) * QD2 LEU 66 + H PHE 67 OK 99 100 100 99 3.5-4.8 2.1/6650=60, 3.1/6649=46...(19) HB3 LEU 116 - H PHE 67 far 0 97 0 - 6.4-9.3 Violated in 3 structures by 0.05 A. Peak 6653 from nnoeabs.peaks (4.19, 7.29, 113.07 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 67 + H PHE 67 OK 100 100 100 100 2.5-2.8 2.8=100 HA PHE 38 - H PHE 67 far 0 71 0 - 5.7-10.3 HA LEU 64 - H PHE 67 far 0 76 0 - 7.6-8.6 HA PHE 43 - H PHE 67 far 0 100 0 - 9.0-12.5 HG1 THR 74 - H PHE 67 far 0 73 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 6654 from nnoeabs.peaks (3.04, 7.29, 113.07 ppm; 3.35 A): 2 out of 9 assignments used, quality = 1.00: * HB2 PHE 67 + H PHE 67 OK 99 100 100 99 2.5-3.2 3.7=73, 1.8/6655=69...(19) HB3 ASP 65 + H PHE 67 OK 62 100 70 89 2.6-5.7 3.0/8398=40, 4.6/6646=28...(19) HE2 LYS 34 - H PHE 67 poor 19 95 20 - 4.5-14.9 HE3 LYS 34 - H PHE 67 far 13 89 15 - 2.9-14.9 HB2 TYR 27 - H PHE 67 far 4 87 5 - 3.8-11.1 HD3 ARG 35 - H PHE 67 far 3 68 5 - 4.4-10.4 HB3 ASP 30 - H PHE 67 far 0 68 0 - 7.2-13.0 HE2 LYS 36 - H PHE 67 far 0 68 0 - 9.1-12.7 HE3 LYS 36 - H PHE 67 far 0 65 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 6655 from nnoeabs.peaks (2.95, 7.29, 113.07 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.97: * HB3 PHE 67 + H PHE 67 OK 97 100 100 97 2.1-2.8 3.7=78, 2.6/6656=49...(14) HB3 TYR 27 - H PHE 67 far 13 89 15 - 2.7-11.1 HB2 ASP 30 - H PHE 67 far 0 68 0 - 6.7-12.6 HB2 TYR 115 - H PHE 67 far 0 100 0 - 6.8-11.1 HA VAL 71 - H PHE 67 far 0 83 0 - 7.3-9.0 HE3 LYS 93 - H PHE 67 far 0 96 0 - 8.4-16.8 HB2 HIS 14 - H PHE 67 far 0 65 0 - 8.6-21.4 HE2 LYS 93 - H PHE 67 far 0 100 0 - 9.1-17.4 Violated in 0 structures by 0.00 A. Peak 6656 from nnoeabs.peaks (6.82, 7.29, 113.07 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + H PHE 67 OK 100 100 100 100 3.8-4.2 4.3=80, 2.6/6655=75...(14) HD21 ASN 96 - H PHE 67 far 9 90 10 - 3.9-17.7 Violated in 18 structures by 0.20 A. Peak 6659 from nnoeabs.peaks (7.07, 7.29, 113.07 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + H PHE 67 OK 99 100 100 99 2.8-3.6 6664=92, 6677/6660=32...(23) QD TYR 70 + H PHE 67 OK 47 97 65 74 3.6-8.0 4692/6650=15...(17) QE PHE 67 - H PHE 67 far 0 95 0 - 5.8-6.3 Violated in 7 structures by 0.06 A. Peak 6660 from nnoeabs.peaks (8.63, 7.29, 113.07 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 69 + H PHE 67 OK 100 100 100 100 4.0-5.2 6681=69, 6677/6664=64...(20) H LEU 42 - H PHE 67 far 0 100 0 - 6.7-11.9 H ILE 56 - H PHE 67 far 0 68 0 - 8.4-13.7 Violated in 20 structures by 0.46 A. Peak 6661 from nnoeabs.peaks (7.07, 7.07, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 68 + H MET 68 OK 100 100 - 100 Peak 6662 from nnoeabs.peaks (7.64, 7.07, 117.96 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 66 + H MET 68 OK 100 100 100 100 4.0-4.8 6646/6664=100...(11) H LEU 97 - H MET 68 poor 13 95 25 57 7.4-12.7 11419/9933=35...(5) H LYS 93 - H MET 68 far 0 89 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 6663 from nnoeabs.peaks (3.82, 7.07, 117.96 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H MET 68 OK 98 100 100 98 4.0-5.2 3.6/6664=74...(16) HA MET 68 + H MET 68 OK 87 87 100 100 2.8-2.9 2.9=100 HA LEU 72 - H MET 68 far 0 71 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 6664 from nnoeabs.peaks (7.29, 7.07, 117.96 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.98: * H PHE 67 + H MET 68 OK 98 100 100 98 2.8-3.6 3.6=69, 6660/6677=34...(23) H ASP 30 - H MET 68 far 9 89 10 - 3.9-9.6 H ARG 35 - H MET 68 far 0 83 0 - 6.1-10.0 QD TYR 115 - H MET 68 far 0 92 0 - 9.0-11.0 HZ2 TRP 17 - H MET 68 far 0 99 0 - 9.6-23.9 Violated in 7 structures by 0.07 A. Peak 6665 from nnoeabs.peaks (4.19, 7.07, 117.96 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 67 + H MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 64 - H MET 68 far 0 76 0 - 6.8-8.6 HA PHE 38 - H MET 68 far 0 71 0 - 8.1-12.8 HG1 THR 74 - H MET 68 far 0 73 0 - 8.7-10.7 HA LYS 93 - H MET 68 far 0 73 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 6666 from nnoeabs.peaks (3.04, 7.07, 117.96 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PHE 67 + H MET 68 OK 99 100 100 99 2.1-4.2 1.8/6667=63, 4.4=58...(18) HB3 ASP 65 + H MET 68 OK 86 100 100 86 2.4-4.5 11480/6673=27...(15) HE2 LYS 34 - H MET 68 poor 19 95 20 - 3.1-15.8 HE3 LYS 34 - H MET 68 far 9 89 10 - 3.1-15.6 HB3 ASP 30 - H MET 68 far 7 68 10 - 4.7-13.2 HD3 ARG 35 - H MET 68 far 3 68 5 - 4.7-12.4 HB2 TYR 27 - H MET 68 far 0 87 0 - 5.9-11.2 HE2 LYS 36 - H MET 68 far 0 68 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 6667 from nnoeabs.peaks (2.95, 7.07, 117.96 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.99: * HB3 PHE 67 + H MET 68 OK 99 100 100 99 2.0-4.0 4.4=78, 6655/6664=66...(13) HB3 TYR 27 - H MET 68 far 4 89 5 - 5.4-10.4 HB2 ASP 30 - H MET 68 far 3 68 5 - 5.1-11.7 HE3 LYS 93 - H MET 68 far 0 96 0 - 6.4-13.9 HA VAL 71 - H MET 68 far 0 83 0 - 6.6-7.3 HE2 LYS 93 - H MET 68 far 0 100 0 - 6.7-14.6 HB2 TYR 115 - H MET 68 far 0 100 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 6668 from nnoeabs.peaks (6.82, 7.07, 117.96 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + H MET 68 OK 100 100 100 100 2.2-3.8 2.6/6667=65...(18) HD21 ASN 96 - H MET 68 far 9 90 10 - 2.3-15.7 Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (3.84, 7.07, 117.96 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + H MET 68 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 66 + H MET 68 OK 80 87 100 92 4.0-5.2 3.6/6664=61...(16) HA LYS 36 - H MET 68 far 0 65 0 - 6.5-13.2 HA LEU 72 - H MET 68 far 0 99 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (1.66, 7.07, 117.96 ppm; 3.47 A): 2 out of 10 assignments used, quality = 1.00: * HB2 MET 68 + H MET 68 OK 100 100 100 100 2.1-3.3 3.6=90, 1.8/6673=78...(17) HB VAL 71 + H MET 68 OK 84 100 85 99 4.2-5.1 ~8506=30, ~8506=29...(27) HB2 LEU 95 - H MET 68 far 15 100 15 - 3.8-9.5 HB3 LEU 26 - H MET 68 poor 11 68 40 39 1.2-8.0 3.2/8441=23...(7) HG LEU 26 - H MET 68 poor 9 65 35 41 3.2-8.1 2.1/8441=27, ~11628=6...(7) HD3 LYS 93 - H MET 68 far 0 97 0 - 7.3-14.3 HG2 ARG 124 - H MET 68 far 0 100 0 - 7.4-11.7 HG LEU 97 - H MET 68 far 0 78 0 - 8.4-15.5 HD2 LYS 93 - H MET 68 far 0 90 0 - 8.7-14.7 HB2 PRO 57 - H MET 68 far 0 96 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 6673 from nnoeabs.peaks (1.82, 7.07, 117.96 ppm; 3.25 A): 1 out of 6 assignments used, quality = 0.98: * HB3 MET 68 + H MET 68 OK 98 100 100 98 2.1-3.6 3.6=74, 2.9/6674=43...(19) HB3 LYS 24 - H MET 68 far 7 68 10 - 3.6-10.6 HB3 LEU 72 - H MET 68 far 5 92 5 - 4.5-9.1 HB2 ARG 124 - H MET 68 far 0 78 0 - 7.3-12.9 HB2 LYS 93 - H MET 68 far 0 85 0 - 9.3-12.9 HD3 LYS 36 - H MET 68 far 0 100 0 - 9.3-12.9 Violated in 14 structures by 0.17 A. Peak 6674 from nnoeabs.peaks (2.43, 7.07, 117.96 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 68 + H MET 68 OK 100 100 100 100 1.9-4.6 1975=85, 1.8/1983=70...(23) HG3 GLN 25 - H MET 68 far 3 60 5 - 4.8-9.9 HG3 GLU 28 - H MET 68 far 0 73 0 - 6.8-12.5 HB3 PRO 33 - H MET 68 far 0 100 0 - 8.1-14.0 QE MET 46 - H MET 68 far 0 95 0 - 9.0-13.3 Violated in 7 structures by 0.20 A. Peak 6675 from nnoeabs.peaks (2.54, 7.07, 117.96 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + H MET 68 OK 100 100 100 100 2.0-4.6 1983=100, 1.8/6674=84...(24) Violated in 11 structures by 0.14 A. Peak 6676 from nnoeabs.peaks (1.91, 7.07, 117.96 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 68 + H MET 68 OK 100 100 100 100 3.1-4.4 1991=80, 1995/6674=65...(24) HB3 LEU 69 + H MET 68 OK 67 100 70 96 4.3-6.3 4.0/6677=58, 4.6/6678=37...(22) HB2 LYS 24 - H MET 68 poor 19 99 30 63 3.1-11.8 1989/1983=16...(11) HB3 LYS 93 - H MET 68 far 0 90 0 - 8.6-13.7 HB3 GLN 111 - H MET 68 far 0 98 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 6677 from nnoeabs.peaks (8.63, 7.07, 117.96 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 69 + H MET 68 OK 99 100 100 99 2.4-3.2 6683=54, 6660/6664=43...(25) H LEU 42 - H MET 68 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 6678 from nnoeabs.peaks (7.49, 7.07, 117.96 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H MET 68 OK 100 100 100 100 3.5-5.1 6703/6677=79...(21) HE22 GLN 25 - H MET 68 far 0 97 0 - 6.9-11.5 HE22 GLN 62 - H MET 68 far 0 90 0 - 8.4-16.8 Violated in 6 structures by 0.04 A. Peak 6679 from nnoeabs.peaks (8.63, 8.63, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H LEU 69 OK 100 100 - 100 Peak 6680 from nnoeabs.peaks (3.82, 8.63, 118.02 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 66 + H LEU 69 OK 100 100 100 100 3.1-4.0 1879=100, 3.6/6660=69...(15) HA MET 68 + H LEU 69 OK 87 87 100 100 3.5-3.6 3.6=100 HA LEU 72 - H LEU 69 far 0 71 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (7.29, 8.63, 118.02 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 67 + H LEU 69 OK 100 100 100 100 4.0-5.2 6660=100, 6664/6677=78...(20) H ASP 30 - H LEU 69 far 0 89 0 - 6.8-11.9 QD TYR 115 - H LEU 69 far 0 92 0 - 7.7-10.1 H ARG 35 - H LEU 69 far 0 83 0 - 8.0-12.5 Violated in 7 structures by 0.08 A. Peak 6682 from nnoeabs.peaks (4.19, 8.63, 118.02 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 67 + H LEU 69 OK 100 100 100 100 4.4-5.5 2.8/6660=100...(18) HA LEU 64 + H LEU 69 OK 47 76 100 62 5.0-7.9 9838/9930=37...(7) HG1 THR 74 - H LEU 69 poor 18 73 25 - 7.4-10.1 HA LYS 93 - H LEU 69 far 4 73 5 - 7.8-11.0 HA TRP 88 - H LEU 69 far 4 73 5 - 7.8-10.4 HA PHE 38 - H LEU 69 far 0 71 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 6683 from nnoeabs.peaks (7.07, 8.63, 118.02 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + H LEU 69 OK 100 100 100 100 2.4-3.2 6677=100, 6664/6660=48...(25) QD TYR 70 + H LEU 69 OK 54 97 75 75 3.7-6.8 4.4/6703=40, 5.0/6720=27...(10) QE PHE 67 - H LEU 69 far 0 95 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 6684 from nnoeabs.peaks (3.84, 8.63, 118.02 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + H LEU 69 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 66 + H LEU 69 OK 87 87 100 100 3.1-4.0 1879=76, 3.6/6660=64...(14) HA LEU 72 - H LEU 69 far 0 99 0 - 6.5-7.6 HA LYS 36 - H LEU 69 far 0 65 0 - 8.6-14.6 Violated in 0 structures by 0.00 A. Peak 6685 from nnoeabs.peaks (1.66, 8.63, 118.02 ppm; 3.95 A): 3 out of 10 assignments used, quality = 1.00: * HB2 MET 68 + H LEU 69 OK 100 100 100 100 1.9-3.3 1966=92, 1.8/1974=69...(21) HB VAL 71 + H LEU 69 OK 90 100 95 94 4.4-5.5 6729/6720=50...(17) HB2 LEU 95 + H LEU 69 OK 82 100 85 96 3.2-7.5 3.1/9930=55...(23) HB3 LEU 26 - H LEU 69 far 10 68 15 - 3.6-9.6 HG LEU 26 - H LEU 69 far 10 65 15 - 3.6-9.0 HG LEU 97 - H LEU 69 far 0 78 0 - 6.7-13.7 HD3 LYS 93 - H LEU 69 far 0 97 0 - 7.0-13.1 HG2 ARG 124 - H LEU 69 far 0 100 0 - 7.2-11.2 HB2 PRO 57 - H LEU 69 far 0 96 0 - 7.5-12.2 HD2 LYS 93 - H LEU 69 far 0 90 0 - 8.4-13.6 Violated in 0 structures by 0.00 A. Peak 6686 from nnoeabs.peaks (1.82, 8.63, 118.02 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 68 + H LEU 69 OK 100 100 100 100 2.7-4.1 1974=87, 1.8/1966=74...(24) HB3 LEU 72 + H LEU 69 OK 31 92 35 98 3.9-7.4 3.2/8466=25, 2009/2.9=24...(32) HB3 LYS 24 - H LEU 69 far 3 68 5 - 5.3-12.4 HB2 ARG 124 - H LEU 69 far 0 78 0 - 8.0-12.4 HB2 LYS 93 - H LEU 69 far 0 85 0 - 8.7-11.9 Violated in 1 structures by 0.00 A. Peak 6687 from nnoeabs.peaks (2.43, 8.63, 118.02 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + H LEU 69 OK 100 100 100 100 3.0-5.2 1982=100, 1.8/1990=100...(27) HG3 GLU 28 - H LEU 69 far 4 73 5 - 8.3-13.3 HG3 GLN 25 - H LEU 69 lone 1 60 35 6 6.0-11.5 9930/2036=4 QE MET 46 - H LEU 69 far 0 95 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 6688 from nnoeabs.peaks (2.54, 8.63, 118.02 ppm; 5.78 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + H LEU 69 OK 100 100 100 100 2.5-5.1 1990=100, 2.9/1966=95...(27) Violated in 0 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (1.91, 8.63, 118.02 ppm; 4.09 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 69 + H LEU 69 OK 100 100 100 100 2.1-3.5 4.0=100 * QE MET 68 + H LEU 69 OK 100 100 100 100 4.1-4.9 1998=76, 1996/1990=48...(25) HB2 LYS 24 - H LEU 69 poor 15 99 30 49 4.6-13.4 1989/1990=12...(8) HB3 GLN 111 - H LEU 69 far 0 98 0 - 7.1-10.5 HB3 LYS 93 - H LEU 69 far 0 90 0 - 7.3-12.4 HB2 MET 59 - H LEU 69 far 0 96 0 - 8.3-11.1 HB2 GLN 62 - H LEU 69 far 0 85 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (4.00, 8.63, 118.02 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 69 + H LEU 69 OK 100 100 100 100 2.7-2.8 2.9=100 HA MET 113 - H LEU 69 far 0 100 0 - 8.8-12.0 HA VAL 63 - H LEU 69 far 0 63 0 - 9.1-11.4 HB THR 107 - H LEU 69 far 0 85 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 6691 from nnoeabs.peaks (1.38, 8.63, 118.02 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: * HB2 LEU 69 + H LEU 69 OK 99 100 100 99 2.0-3.1 4.0=71, 3.2/2036=46...(24) HG2 LYS 24 - H LEU 69 far 0 63 0 - 5.5-13.7 HG LEU 116 - H LEU 69 far 0 85 0 - 6.1-8.9 HB3 LEU 39 - H LEU 69 far 0 99 0 - 6.4-12.5 HB2 ARG 35 - H LEU 69 far 0 81 0 - 7.2-12.3 HB VAL 82 - H LEU 69 far 0 96 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 6692 from nnoeabs.peaks (1.90, 8.63, 118.02 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 69 + H LEU 69 OK 100 100 100 100 2.1-3.5 4.0=100 QE MET 68 + H LEU 69 OK 100 100 100 100 4.1-4.9 1998=77, 1996/1990=48...(25) HB2 LYS 24 - H LEU 69 poor 15 100 30 50 4.6-13.4 1989/1990=12...(8) HB3 GLN 111 - H LEU 69 far 0 99 0 - 7.1-10.5 HB3 LYS 93 - H LEU 69 far 0 93 0 - 7.3-12.4 HB2 MET 59 - H LEU 69 far 0 93 0 - 8.3-11.1 HB2 GLN 62 - H LEU 69 far 0 81 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (1.86, 8.63, 118.02 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 69 + H LEU 69 OK 100 100 100 100 3.0-4.6 4.6=83, 2.1/2036=82...(19) HB3 GLU 28 - H LEU 69 far 0 100 0 - 8.0-11.3 HB2 LYS 93 - H LEU 69 far 0 89 0 - 8.7-11.9 HB2 LYS 36 - H LEU 69 far 0 95 0 - 9.9-17.0 Violated in 12 structures by 0.11 A. Peak 6694 from nnoeabs.peaks (1.17, 8.63, 118.02 ppm; 3.70 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + H LEU 69 OK 100 100 100 100 2.2-4.3 2036=87, 2037/2.9=68...(26) HB2 LEU 72 + H LEU 69 OK 34 100 35 96 4.8-6.9 2004/2.9=25, 3.2/8466=22...(32) QD1 LEU 26 + H LEU 69 OK 22 95 30 79 1.4-6.6 8441/6677=25...(19) HG LEU 64 + H LEU 69 OK 22 63 65 54 4.1-7.8 2049/2044=12...(11) HB3 LEU 108 - H LEU 69 far 0 83 0 - 5.3-9.9 QG2 THR 92 - H LEU 69 far 0 96 0 - 5.6-8.7 HG2 LYS 76 - H LEU 69 far 0 100 0 - 9.4-10.7 QG2 THR 18 - H LEU 69 far 0 65 0 - 9.9-21.1 Violated in 7 structures by 0.04 A. Peak 6695 from nnoeabs.peaks (1.01, 8.63, 118.02 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + H LEU 69 OK 100 100 100 100 3.4-4.3 2044=63, 2.1/2036=59...(19) QD1 LEU 116 + H LEU 69 OK 56 83 75 91 3.3-7.0 9399/6703=29, 10221=27...(18) QD2 LEU 116 - H LEU 69 far 15 100 15 - 4.3-8.8 HB2 LEU 116 - H LEU 69 far 0 63 0 - 6.5-10.7 HB2 LEU 39 - H LEU 69 far 0 60 0 - 7.7-12.6 Violated in 15 structures by 0.25 A. Peak 6696 from nnoeabs.peaks (7.49, 8.63, 118.02 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H LEU 69 OK 100 100 100 100 2.6-3.4 6703=100, 6722/6720=40...(25) HE22 GLN 25 - H LEU 69 far 0 97 0 - 7.4-13.7 HE22 GLN 62 - H LEU 69 far 0 90 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 6697 from nnoeabs.peaks (8.30, 8.63, 118.02 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 71 + H LEU 69 OK 100 100 100 100 3.7-4.8 6720=100, 6722/6703=91...(25) H GLN 25 - H LEU 69 poor 15 76 20 - 4.7-11.3 H LEU 64 - H LEU 69 far 0 99 0 - 7.5-9.5 H LEU 39 - H LEU 69 far 0 68 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 6698 from nnoeabs.peaks (7.49, 7.49, 118.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + H TYR 70 OK 100 100 - 100 Peak 6699 from nnoeabs.peaks (3.82, 7.49, 118.24 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 66 + H TYR 70 OK 100 100 100 100 2.5-4.5 1879/6703=72, 8393=68...(17) HA MET 68 + H TYR 70 OK 87 87 100 100 4.2-5.2 3.6/6703=86...(24) HA LEU 72 - H TYR 70 far 0 71 0 - 6.7-7.6 HD2 PRO 118 - H TYR 70 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 6700 from nnoeabs.peaks (4.19, 7.49, 118.24 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 67 + H TYR 70 OK 100 100 100 100 3.8-4.5 1930=68, 3.6/6678=56...(20) HG1 THR 74 - H TYR 70 poor 18 73 25 - 5.0-8.6 HA LEU 64 - H TYR 70 far 0 76 0 - 7.5-10.5 HA TRP 88 - H TYR 70 far 0 73 0 - 8.4-10.3 HA PHE 38 - H TYR 70 far 0 71 0 - 8.9-12.2 HA CYS 121 - H TYR 70 far 0 99 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 6701 from nnoeabs.peaks (7.07, 7.49, 118.24 ppm; 6.37 A): 3 out of 3 assignments used, quality = 1.00: * H MET 68 + H TYR 70 OK 100 100 100 100 3.5-5.1 6678=100, 6677/6703=99...(22) QD TYR 70 + H TYR 70 OK 97 97 100 100 1.7-4.2 4.4=100 QE PHE 67 + H TYR 70 OK 92 95 100 97 6.1-7.6 5.6/6700=69...(9) Violated in 0 structures by 0.00 A. Peak 6702 from nnoeabs.peaks (3.84, 7.49, 118.24 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 68 + H TYR 70 OK 100 100 100 100 4.2-5.2 6719/6722=85...(23) HA LEU 66 + H TYR 70 OK 87 87 100 100 2.5-4.5 9372/9399=61, 8393=55...(17) HA LEU 72 - H TYR 70 far 0 99 0 - 6.7-7.6 HA LYS 36 - H TYR 70 far 0 65 0 - 8.1-14.2 HD2 PRO 118 - H TYR 70 far 0 95 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (8.63, 7.49, 118.24 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + H TYR 70 OK 100 100 100 100 2.6-3.4 6696=87, 6720/6722=37...(25) H LEU 42 - H TYR 70 far 0 100 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (4.00, 7.49, 118.24 ppm; 5.02 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 69 + H TYR 70 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 113 - H TYR 70 far 0 100 0 - 6.7-9.8 HA LYS 123 - H TYR 70 far 0 81 0 - 9.7-13.2 HA GLU 75 - H TYR 70 far 0 83 0 - 9.7-11.5 HB3 SER 127 - H TYR 70 far 0 97 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (1.38, 7.49, 118.24 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 69 + H TYR 70 OK 100 100 100 100 2.2-3.8 4.6=75, 6691/6703=65...(22) HG LEU 116 + H TYR 70 OK 38 85 45 99 4.8-7.1 2.1/9399=71, 2.1/9403=61...(14) HB3 LEU 39 - H TYR 70 far 0 99 0 - 6.4-12.2 HG2 LYS 24 - H TYR 70 far 0 63 0 - 7.3-15.9 HB2 ARG 35 - H TYR 70 far 0 81 0 - 7.7-13.3 HB VAL 82 - H TYR 70 far 0 96 0 - 8.5-9.6 HB2 ARG 109 - H TYR 70 far 0 100 0 - 9.6-12.8 HD2 LYS 114 - H TYR 70 far 0 73 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 6706 from nnoeabs.peaks (1.90, 7.49, 118.24 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 69 + H TYR 70 OK 100 100 100 100 2.0-4.2 4.6=67, 4.0/6703=55...(24) QE MET 68 + H TYR 70 OK 64 100 65 99 4.7-6.4 8426/8522=54...(20) HB3 GLN 111 - H TYR 70 far 0 99 0 - 6.9-10.1 HB2 LYS 24 - H TYR 70 far 0 100 0 - 7.1-13.8 HB3 LYS 93 - H TYR 70 far 0 93 0 - 9.5-14.7 HG13 ILE 83 - H TYR 70 far 0 98 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 6707 from nnoeabs.peaks (1.86, 7.49, 118.24 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 69 + H TYR 70 OK 100 100 100 100 1.8-4.9 6693/6703=59...(17) HB3 LEU 126 - H TYR 70 far 0 85 0 - 8.5-13.4 HB3 GLU 28 - H TYR 70 far 0 100 0 - 9.7-14.2 HB2 LYS 36 - H TYR 70 far 0 95 0 - 9.9-16.3 Violated in 5 structures by 0.07 A. Peak 6708 from nnoeabs.peaks (1.17, 7.49, 118.24 ppm; 4.07 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + H TYR 70 OK 100 100 100 100 1.5-4.6 2037/3.6=66, 2.1/6707=62...(27) QD1 LEU 26 + H TYR 70 OK 31 95 40 81 2.9-7.4 8441/6678=23...(18) HB2 LEU 72 + H TYR 70 OK 21 100 25 83 4.8-7.5 3.4/11697=32...(17) HG LEU 64 - H TYR 70 far 0 63 0 - 5.6-9.5 HB3 LEU 108 - H TYR 70 far 0 83 0 - 5.8-10.0 QG2 THR 92 - H TYR 70 far 0 96 0 - 6.8-9.4 HG2 LYS 76 - H TYR 70 far 0 100 0 - 8.6-9.9 Violated in 4 structures by 0.03 A. Peak 6709 from nnoeabs.peaks (1.01, 7.49, 118.24 ppm; 3.16 A): 3 out of 6 assignments used, quality = 0.99: * QD2 LEU 69 + H TYR 70 OK 96 100 100 96 2.2-4.5 2.1/6707=35...(20) QD1 LEU 116 + H TYR 70 OK 77 83 95 97 1.9-5.2 9399=32, 2.1/9403=30...(27) QD2 LEU 116 + H TYR 70 OK 44 100 45 97 3.4-7.4 2.1/9399=39, 9403=31...(20) HB2 LEU 116 - H TYR 70 far 9 63 15 - 4.0-8.3 HB2 LEU 39 - H TYR 70 far 0 60 0 - 8.0-12.3 QG2 THR 110 - H TYR 70 far 0 76 0 - 9.6-11.3 Violated in 4 structures by 0.06 A. Peak 6710 from nnoeabs.peaks (4.33, 7.49, 118.24 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 70 + H TYR 70 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 65 - H TYR 70 far 0 60 0 - 6.3-7.9 HA ILE 56 - H TYR 70 far 0 92 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 6711 from nnoeabs.peaks (3.15, 7.49, 118.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + H TYR 70 OK 100 100 100 100 2.1-3.6 3.6=98, 1.8/6712=72...(11) HA LEU 79 - H TYR 70 far 0 73 0 - 6.9-8.7 HA LEU 39 - H TYR 70 far 0 99 0 - 7.1-11.3 Violated in 4 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (2.73, 7.49, 118.24 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + H TYR 70 OK 100 100 100 100 2.1-3.6 3.6=99, 1.8/6711=73...(14) HB3 GLU 120 - H TYR 70 far 5 100 5 - 4.4-9.7 HB2 ASN 96 - H TYR 70 far 0 98 0 - 6.6-14.9 HB2 PHE 38 - H TYR 70 far 0 100 0 - 7.1-10.7 HG3 MET 113 - H TYR 70 far 0 83 0 - 7.8-12.1 HB3 CYS 121 - H TYR 70 far 0 85 0 - 9.8-14.8 HB3 MET 46 - H TYR 70 far 0 99 0 - 9.9-14.3 Violated in 1 structures by 0.00 A. Peak 6715 from nnoeabs.peaks (8.30, 7.49, 118.24 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 71 + H TYR 70 OK 100 100 100 100 2.3-2.7 6722=100, 2092/8522=45...(21) H GLN 25 - H TYR 70 far 0 76 0 - 6.5-13.8 H LEU 39 - H TYR 70 far 0 68 0 - 7.2-11.2 H LEU 64 - H TYR 70 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 6716 from nnoeabs.peaks (8.57, 7.49, 118.24 ppm; 5.83 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + H TYR 70 OK 100 100 100 100 4.1-5.1 6732/6722=97...(22) H CYS 121 - H TYR 70 far 0 71 0 - 8.1-12.1 H ASP 40 - H TYR 70 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (8.30, 8.30, 122.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + H VAL 71 OK 100 100 - 100 Peak 6718 from nnoeabs.peaks (4.19, 8.30, 122.72 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.99: * HA PHE 67 + H VAL 71 OK 98 100 100 98 2.8-5.2 6700/6722=53...(16) HG1 THR 74 + H VAL 71 OK 47 73 65 98 4.3-6.3 8503/2.9=77...(17) HA TRP 88 - H VAL 71 far 0 73 0 - 9.0-10.3 HA CYS 121 - H VAL 71 far 0 99 0 - 9.0-12.1 HA PHE 38 - H VAL 71 far 0 71 0 - 9.2-13.0 HA LEU 64 - H VAL 71 far 0 76 0 - 9.6-11.7 Violated in 3 structures by 0.03 A. Peak 6719 from nnoeabs.peaks (3.84, 8.30, 122.72 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 68 + H VAL 71 OK 100 100 100 100 3.0-4.0 8506/2092=61, 1957=55...(22) HA LEU 66 - H VAL 71 far 4 87 5 - 4.8-6.7 HA LEU 72 - H VAL 71 far 0 99 0 - 5.1-5.5 HA LYS 36 - H VAL 71 far 0 65 0 - 8.2-15.5 HB2 SER 127 - H VAL 71 far 0 100 0 - 9.7-14.3 Violated in 8 structures by 0.07 A. Peak 6720 from nnoeabs.peaks (8.63, 8.30, 122.72 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + H VAL 71 OK 100 100 100 100 3.7-4.8 6703/6722=71...(24) Violated in 1 structures by 0.02 A. Peak 6721 from nnoeabs.peaks (4.00, 8.30, 122.72 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 69 + H VAL 71 OK 100 100 100 100 3.9-5.3 3.6/6722=100...(19) HA GLU 75 - H VAL 71 far 12 83 15 - 7.7-9.3 HA MET 113 - H VAL 71 far 0 100 0 - 8.4-11.5 HA LYS 123 - H VAL 71 far 0 81 0 - 9.2-12.4 HB3 SER 127 - H VAL 71 far 0 97 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 6722 from nnoeabs.peaks (7.49, 8.30, 122.72 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + H VAL 71 OK 100 100 100 100 2.3-2.7 6715=97, 8522/2092=45...(21) H LEU 126 - H VAL 71 far 0 60 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 6723 from nnoeabs.peaks (4.33, 8.30, 122.72 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H VAL 71 OK 100 100 100 100 3.4-3.6 3.6=100 HA ASP 65 - H VAL 71 far 0 60 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 6724 from nnoeabs.peaks (3.15, 8.30, 122.72 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + H VAL 71 OK 100 100 100 100 2.6-4.4 1.8/6725=80, 4.4=69...(10) HA LEU 79 - H VAL 71 far 0 73 0 - 6.6-8.5 HA LEU 39 - H VAL 71 far 0 99 0 - 8.6-13.4 Violated in 13 structures by 0.21 A. Peak 6725 from nnoeabs.peaks (2.73, 8.30, 122.72 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.99: * HB3 TYR 70 + H VAL 71 OK 99 100 100 99 2.1-4.4 1.8/6724=68, 4.4=58...(17) HB3 GLU 120 - H VAL 71 far 5 100 5 - 4.9-9.8 HB2 PHE 38 - H VAL 71 far 0 100 0 - 7.2-11.0 HB2 ASN 96 - H VAL 71 far 0 98 0 - 7.9-14.5 HG3 MET 113 - H VAL 71 far 0 83 0 - 9.0-13.3 HB3 CYS 121 - H VAL 71 far 0 85 0 - 9.5-13.9 HE2 LYS 76 - H VAL 71 far 0 60 0 - 9.8-11.6 Violated in 12 structures by 0.15 A. Peak 6726 from nnoeabs.peaks (7.08, 8.30, 122.72 ppm; 5.17 A): 3 out of 3 assignments used, quality = 1.00: * QD TYR 70 + H VAL 71 OK 100 100 100 100 2.1-4.4 5.0=100 H MET 68 + H VAL 71 OK 97 97 100 100 4.2-4.9 2.9/6719=95...(26) QE PHE 67 + H VAL 71 OK 69 73 100 94 4.3-6.2 1991/8455=37...(10) Violated in 0 structures by 0.00 A. Peak 6728 from nnoeabs.peaks (2.97, 8.30, 122.72 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + H VAL 71 OK 100 100 100 100 2.7-2.9 2.9=100 HB3 PHE 67 - H VAL 71 far 0 83 0 - 5.2-6.6 HB2 ASP 30 - H VAL 71 far 0 99 0 - 7.9-15.5 HE2 LYS 93 - H VAL 71 far 0 78 0 - 8.8-15.4 HB3 TYR 27 - H VAL 71 far 0 100 0 - 8.9-15.0 HB2 TYR 115 - H VAL 71 far 0 81 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 6729 from nnoeabs.peaks (1.67, 8.30, 122.72 ppm; 3.12 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 71 + H VAL 71 OK 100 100 100 100 2.3-2.6 2.1/2092=71, 2.1/6731=60...(29) HG2 ARG 124 - H VAL 71 far 15 100 15 - 3.9-7.5 HB2 LEU 95 - H VAL 71 far 0 100 0 - 4.7-10.9 HB2 MET 68 - H VAL 71 far 0 100 0 - 4.8-5.8 HG LEU 26 - H VAL 71 far 0 76 0 - 7.1-11.9 HD3 LYS 93 - H VAL 71 far 0 92 0 - 8.1-14.5 HD2 LYS 93 - H VAL 71 far 0 96 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (0.24, 8.30, 122.72 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + H VAL 71 OK 100 100 100 100 2.2-2.9 2092=100, 2.1/6729=50...(31) Violated in 4 structures by 0.01 A. Peak 6731 from nnoeabs.peaks (0.58, 8.30, 122.72 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 71 + H VAL 71 OK 100 100 100 100 3.6-3.8 2098=80, 2.1/2092=76...(33) QD1 LEU 66 - H VAL 71 far 0 99 0 - 6.0-7.5 QD1 ILE 56 - H VAL 71 far 0 92 0 - 7.4-11.5 QD1 LEU 132 - H VAL 71 far 0 100 0 - 9.0-11.2 Violated in 20 structures by 0.50 A. Peak 6732 from nnoeabs.peaks (8.57, 8.30, 122.72 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + H VAL 71 OK 100 100 100 100 2.5-3.0 3.4=96, 2097/2092=55...(20) H CYS 121 - H VAL 71 far 0 71 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (8.00, 8.30, 122.72 ppm; 6.56 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H VAL 71 OK 100 100 100 100 3.5-4.2 6755=100, 3.0/6732=100...(22) Violated in 0 structures by 0.00 A. Peak 6734 from nnoeabs.peaks (8.57, 8.57, 117.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + H LEU 72 OK 100 100 - 100 H ASP 40 + H ASP 40 OK 67 67 - 100 Peak 6735 from nnoeabs.peaks (3.84, 8.57, 117.31 ppm; 3.70 A): 3 out of 6 assignments used, quality = 1.00: * HA MET 68 + H LEU 72 OK 100 100 100 100 1.9-4.1 8506/2097=59, 9874=57...(29) HA LEU 72 + H LEU 72 OK 99 99 100 100 2.7-2.8 2.9=100 HA LYS 36 + H ASP 40 OK 27 37 100 73 2.7-4.9 9790/860=20, 4.9/756=17...(16) HA LEU 66 - H LEU 72 far 0 87 0 - 6.7-8.1 HA LEU 66 - H ASP 40 far 0 53 0 - 8.4-11.5 HA LYS 36 - H LEU 72 far 0 65 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (4.00, 8.57, 117.31 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 69 + H LEU 72 OK 100 100 100 100 3.9-4.7 6753/3.0=59...(31) HA GLU 37 + H ASP 40 OK 43 44 100 97 3.6-4.5 3.6/6250=48, 883/3.3=37...(15) HA GLU 75 - H LEU 72 far 0 83 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (8.30, 8.57, 117.31 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 71 + H LEU 72 OK 100 100 100 100 2.5-3.0 3.4=100 H LEU 39 + H ASP 40 OK 35 39 100 90 2.4-3.3 4.1=61, 4.3/6250=24...(11) H GLN 25 - H ASP 40 far 0 44 0 - 7.3-14.5 H GLN 25 - H LEU 72 far 0 76 0 - 7.4-15.5 H LEU 39 - H LEU 72 far 0 68 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 6740 from nnoeabs.peaks (2.97, 8.57, 117.31 ppm; 4.84 A): 1 out of 10 assignments used, quality = 1.00: * HA VAL 71 + H LEU 72 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 TYR 27 - H ASP 40 far 7 68 10 - 4.0-11.8 HB3 PHE 67 - H LEU 72 far 4 83 5 - 6.1-8.5 HE2 LYS 93 - H LEU 72 far 0 78 0 - 6.5-13.9 HB3 PHE 67 - H ASP 40 far 0 50 0 - 6.7-11.9 HB2 ASP 30 - H LEU 72 far 0 99 0 - 7.0-16.2 HB2 TYR 115 - H ASP 40 far 0 48 0 - 7.6-11.4 HB3 HIS 14 - H ASP 40 far 0 53 0 - 9.2-24.2 HA VAL 82 - H LEU 72 far 0 97 0 - 9.9-11.1 HB2 ASP 30 - H ASP 40 far 0 66 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 6741 from nnoeabs.peaks (1.67, 8.57, 117.31 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 71 + H LEU 72 OK 100 100 100 100 2.0-2.4 2091=86, 2.1/2097=68...(34) HB2 MET 68 + H LEU 72 OK 48 100 50 97 4.4-6.0 3.0/9874=38, 4.2/8454=36...(35) HB2 LEU 95 - H LEU 72 poor 14 100 25 58 3.3-9.8 3132/2141=14...(21) HG LEU 26 - H ASP 40 far 0 44 0 - 5.7-9.5 HD3 LYS 93 - H LEU 72 far 0 92 0 - 5.8-12.7 HG2 ARG 124 - H LEU 72 far 0 100 0 - 5.8-9.1 HD2 LYS 93 - H LEU 72 far 0 96 0 - 6.4-13.9 HG LEU 26 - H LEU 72 far 0 76 0 - 7.8-13.4 HG LEU 97 - H LEU 72 far 0 87 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 6742 from nnoeabs.peaks (0.24, 8.57, 117.31 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 71 + H LEU 72 OK 100 100 100 100 3.6-3.9 2097=100, 2.1/2103=74...(37) QG2 VAL 71 - H ASP 40 far 0 68 0 - 8.1-12.7 Violated in 15 structures by 0.08 A. Peak 6743 from nnoeabs.peaks (0.58, 8.57, 117.31 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 71 + H LEU 72 OK 100 100 100 100 2.3-2.9 2103=100, 2.1/2097=69...(37) QD1 ILE 56 - H ASP 40 far 3 57 5 - 4.5-9.9 QD1 LEU 66 - H ASP 40 far 0 66 0 - 6.4-9.3 QD1 LEU 66 - H LEU 72 far 0 99 0 - 7.8-9.0 QD1 ILE 56 - H LEU 72 far 0 92 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 6744 from nnoeabs.peaks (3.85, 8.57, 117.31 ppm; 3.70 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 72 + H LEU 72 OK 100 100 100 100 2.7-2.8 2.9=100 HA MET 68 + H LEU 72 OK 99 99 100 100 1.9-4.1 8506/2097=57, 9874=56...(29) HA LYS 36 + H ASP 40 OK 39 50 100 79 2.7-4.9 6253/6269=24...(16) HA LEU 66 - H LEU 72 far 0 71 0 - 6.7-8.1 HA LEU 66 - H ASP 40 far 0 41 0 - 8.4-11.5 HA LYS 36 - H LEU 72 far 0 83 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 6745 from nnoeabs.peaks (1.17, 8.57, 117.31 ppm; 3.60 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 72 + H LEU 72 OK 100 100 100 100 2.1-3.6 3.4=100 QD1 LEU 69 + H LEU 72 OK 29 100 30 96 4.5-7.3 9922/3.0=36...(26) QD1 LEU 26 - H ASP 40 poor 13 60 45 47 3.5-9.2 10907/860=22...(5) QD1 LEU 26 - H LEU 72 far 5 95 5 - 4.9-9.8 HG2 LYS 76 - H LEU 72 far 0 100 0 - 5.4-6.7 QG2 THR 92 - H LEU 72 far 0 96 0 - 7.4-8.9 HB3 LEU 108 - H LEU 72 far 0 83 0 - 8.1-12.3 HG LEU 64 - H LEU 72 far 0 63 0 - 8.4-12.1 QG2 THR 18 - H ASP 40 far 0 37 0 - 9.0-24.7 Violated in 0 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (1.81, 8.57, 117.31 ppm; 3.60 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LEU 72 + H LEU 72 OK 100 100 100 100 2.1-3.6 3.4=100 HG LEU 72 + H LEU 72 OK 73 73 100 100 2.7-4.5 2.1/2141=76, 2.1/2149=72...(44) HB3 MET 68 + H LEU 72 OK 68 92 75 99 3.4-5.7 3.0/9874=41, 4.2/8454=39...(33) HD3 LYS 36 - H ASP 40 far 3 60 5 - 4.8-7.2 HD2 LYS 34 - H LEU 72 far 0 90 0 - 6.2-18.8 HD2 LYS 34 - H ASP 40 far 0 56 0 - 6.4-10.4 HB2 ARG 124 - H LEU 72 far 0 99 0 - 6.5-9.3 HB3 LYS 24 - H LEU 72 far 0 97 0 - 6.5-15.9 HD3 LYS 34 - H LEU 72 far 0 90 0 - 6.9-18.8 HD3 LYS 34 - H ASP 40 far 0 56 0 - 7.2-11.3 HB3 LYS 24 - H ASP 40 far 0 62 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (1.78, 8.57, 117.31 ppm; 3.19 A): 3 out of 15 assignments used, quality = 1.00: * HG LEU 72 + H LEU 72 OK 100 100 100 100 2.7-4.5 2.1/2141=63, 2.1/2149=59...(44) HB3 LEU 72 + H LEU 72 OK 73 73 100 100 2.1-3.6 3.4=83, 3.2/2141=46...(48) HG LEU 39 + H ASP 40 OK 50 61 100 81 2.4-4.3 6266/6269=32, 852=32...(11) HG LEU 95 - H LEU 72 far 0 68 0 - 4.7-8.7 HB3 ARG 35 - H ASP 40 far 0 54 0 - 5.5-8.4 HD2 LYS 34 - H LEU 72 far 0 99 0 - 6.2-18.8 HB3 ARG 35 - H LEU 72 far 0 89 0 - 6.3-15.8 HD2 LYS 34 - H ASP 40 far 0 65 0 - 6.4-10.4 HB2 ARG 124 - H LEU 72 far 0 89 0 - 6.5-9.3 HB3 LYS 24 - H LEU 72 far 0 95 0 - 6.5-15.9 HD3 LYS 34 - H LEU 72 far 0 99 0 - 6.9-18.8 HD3 LYS 34 - H ASP 40 far 0 65 0 - 7.2-11.3 HB3 LYS 24 - H ASP 40 far 0 60 0 - 9.0-17.1 HG LEU 39 - H LEU 72 far 0 96 0 - 9.7-14.2 HB3 ARG 55 - H ASP 40 far 0 63 0 - 9.7-16.5 Violated in 2 structures by 0.00 A. Peak 6748 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + H LEU 72 OK 100 100 100 100 1.8-4.2 2141=100, 2.1/2149=64...(45) QD1 LEU 72 + H LEU 72 OK 100 100 100 100 1.6-4.4 2149=96, 2.1/2141=69...(45) QG2 VAL 73 + H LEU 72 OK 79 99 80 99 3.7-5.3 2179/3.0=55, 9925=55...(26) QG2 THR 74 + H LEU 72 OK 35 78 55 80 4.0-6.9 2141=20, 4.0/6773=18...(19) QD2 LEU 95 - H LEU 72 poor 15 90 30 55 3.5-7.6 2121/3.4=7, 2130/3.4=7...(19) QD2 LEU 126 - H LEU 72 far 0 60 0 - 6.1-8.7 QD1 LEU 79 - H LEU 72 far 0 83 0 - 6.2-9.3 QD1 LEU 108 - H LEU 72 far 0 92 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 6749 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 4 out of 8 assignments used, quality = 1.00: * QD1 LEU 72 + H LEU 72 OK 100 100 100 100 1.6-4.4 2149=96, 2.1/2141=69...(45) QD2 LEU 72 + H LEU 72 OK 100 100 100 100 1.8-4.2 2141=100, 2.1/2149=64...(45) QG2 VAL 73 + H LEU 72 OK 80 100 80 99 3.7-5.3 2179/3.0=55, 9925=55...(26) QG2 THR 74 + H LEU 72 OK 29 68 55 78 4.0-6.9 2141=18, 4.0/6773=18...(18) QD2 LEU 95 - H LEU 72 poor 13 83 30 53 3.5-7.6 2121/3.4=7, 2130/3.4=7...(18) QD2 LEU 108 - H LEU 72 far 0 65 0 - 5.5-9.9 QD1 LEU 79 - H LEU 72 far 0 73 0 - 6.2-9.3 QD1 LEU 108 - H LEU 72 far 0 97 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 6750 from nnoeabs.peaks (8.00, 8.57, 117.31 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + H LEU 72 OK 100 100 100 100 2.7-3.1 3.0=100 H GLN 47 - H ASP 40 far 0 66 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (8.22, 8.57, 117.31 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + H LEU 72 OK 100 100 100 100 4.1-4.5 6773=100, 6772/3.6=100...(23) H GLY 125 - H LEU 72 far 0 99 0 - 8.4-12.2 H ARG 124 - H LEU 72 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 6752 from nnoeabs.peaks (8.00, 8.00, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H VAL 73 OK 100 100 - 100 Peak 6753 from nnoeabs.peaks (4.00, 8.00, 116.53 ppm; 4.66 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 69 + H VAL 73 OK 100 100 100 100 3.6-4.5 8573/2179=67...(21) HA GLU 75 - H VAL 73 far 0 83 0 - 6.6-7.1 HA MET 113 - H VAL 73 far 0 100 0 - 8.7-11.8 HB3 SER 127 - H VAL 73 far 0 97 0 - 9.0-13.2 HA GLU 81 - H VAL 73 far 0 73 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6754 from nnoeabs.peaks (4.33, 8.00, 116.53 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H VAL 73 OK 100 100 100 100 3.6-4.4 2060/6765=59...(16) HA3 GLY 77 - H VAL 73 far 0 60 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 6755 from nnoeabs.peaks (8.30, 8.00, 116.53 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + H VAL 73 OK 100 100 100 100 3.5-4.2 6732/3.0=83...(22) H GLN 25 - H VAL 73 far 0 76 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 6757 from nnoeabs.peaks (8.57, 8.00, 116.53 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + H VAL 73 OK 100 100 100 100 2.7-3.1 3.0=100 H CYS 121 - H VAL 73 far 0 71 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 6758 from nnoeabs.peaks (3.85, 8.00, 116.53 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H VAL 73 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 68 + H VAL 73 OK 29 99 30 99 4.5-6.6 9874/3.0=52...(18) HA LEU 66 - H VAL 73 far 0 71 0 - 7.1-8.7 HB2 SER 127 - H VAL 73 far 0 99 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 6759 from nnoeabs.peaks (1.17, 8.00, 116.53 ppm; 3.54 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 72 + H VAL 73 OK 100 100 100 100 2.3-3.5 4.4=53, 3.2/2148=45...(32) HG2 LYS 76 + H VAL 73 OK 86 100 90 96 4.1-5.3 8979/8577=41...(23) QD1 LEU 69 + H VAL 73 OK 73 100 75 98 3.2-6.8 9884=40, 9895/8577=39...(19) QD1 LEU 26 - H VAL 73 far 0 95 0 - 5.9-10.9 QG2 THR 92 - H VAL 73 far 0 96 0 - 6.9-7.8 HB3 LEU 108 - H VAL 73 far 0 83 0 - 7.2-11.0 HG LEU 64 - H VAL 73 far 0 63 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 6760 from nnoeabs.peaks (1.81, 8.00, 116.53 ppm; 4.05 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + H VAL 73 OK 100 100 100 100 2.3-4.0 4.4=78, 3.2/2148=58...(34) HG LEU 72 + H VAL 73 OK 73 73 100 100 4.3-5.3 2.1/2148=72, 2.1/2156=52...(23) HB3 MET 68 - H VAL 73 far 14 92 15 - 4.8-8.0 HB2 ARG 124 - H VAL 73 far 0 99 0 - 6.5-9.7 HB3 LYS 24 - H VAL 73 far 0 97 0 - 8.2-17.6 HD2 LYS 34 - H VAL 73 far 0 90 0 - 8.4-20.9 HD3 LYS 34 - H VAL 73 far 0 90 0 - 9.4-21.0 Violated in 0 structures by 0.00 A. Peak 6761 from nnoeabs.peaks (1.78, 8.00, 116.53 ppm; 3.87 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 72 + H VAL 73 OK 100 100 100 100 4.3-5.3 2.1/2148=67, 2.1/2156=47...(26) HB3 LEU 72 + H VAL 73 OK 73 73 100 100 2.3-4.0 4.4=68, 3.2/2148=54...(33) HG LEU 95 - H VAL 73 far 10 68 15 - 4.0-9.5 HB2 ARG 124 - H VAL 73 far 0 89 0 - 6.5-9.7 HB3 LYS 24 - H VAL 73 far 0 95 0 - 8.2-17.6 HB3 ARG 35 - H VAL 73 far 0 89 0 - 8.4-17.8 HD2 LYS 34 - H VAL 73 far 0 99 0 - 8.4-20.9 HD3 LYS 34 - H VAL 73 far 0 99 0 - 9.4-21.0 Violated in 1 structures by 0.00 A. Peak 6762 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + H VAL 73 OK 99 99 100 100 1.7-3.1 2179=99, 2.1/6765=70...(28) * QD2 LEU 72 + H VAL 73 OK 95 100 95 100 3.0-4.9 2148=62, 2141/3.0=55...(34) QD1 LEU 72 + H VAL 73 OK 95 100 95 100 3.8-4.9 2.1/2148=52, 2149/3.0=52...(32) QG2 THR 74 + H VAL 73 OK 45 78 60 96 3.3-6.2 3.0/8572=40, 4.3/6788=30...(23) QD2 LEU 95 - H VAL 73 far 14 90 15 - 3.2-8.5 QD1 LEU 79 - H VAL 73 far 12 83 15 - 4.0-7.3 QD2 LEU 126 - H VAL 73 far 0 60 0 - 5.4-8.5 QD1 LEU 108 - H VAL 73 far 0 92 0 - 6.2-8.5 QD1 ILE 136 - H VAL 73 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 6763 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + H VAL 73 OK 100 100 100 100 1.7-3.1 2179=100, 2.1/6765=70...(27) * QD1 LEU 72 + H VAL 73 OK 95 100 95 100 3.8-4.9 2.1/2148=52, 2149/3.0=52...(33) QD2 LEU 72 + H VAL 73 OK 95 100 95 100 3.0-4.9 2148=62, 2141/3.0=54...(34) QG2 THR 74 + H VAL 73 OK 39 68 60 95 3.3-6.2 3.0/8572=40, 4.3/6788=30...(23) QD2 LEU 95 - H VAL 73 far 12 83 15 - 3.2-8.5 QD1 LEU 79 - H VAL 73 far 11 73 15 - 4.0-7.3 QD2 LEU 108 - H VAL 73 far 3 65 5 - 4.8-8.3 QD1 LEU 108 - H VAL 73 far 0 97 0 - 6.2-8.5 QD1 ILE 136 - H VAL 73 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 6764 from nnoeabs.peaks (3.19, 8.00, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H VAL 73 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 ARG 124 - H VAL 73 far 0 65 0 - 5.1-9.5 Violated in 0 structures by 0.00 A. Peak 6765 from nnoeabs.peaks (2.12, 8.00, 116.53 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 73 + H VAL 73 OK 100 100 100 100 2.1-3.1 2.1/2179=67, 2.1/6766=57...(30) HB2 GLU 75 - H VAL 73 far 0 100 0 - 6.3-7.0 HG2 GLU 81 - H VAL 73 far 0 81 0 - 7.1-9.2 HG2 GLN 111 - H VAL 73 far 0 97 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 6766 from nnoeabs.peaks (0.11, 8.00, 116.53 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H VAL 73 OK 100 100 100 100 3.4-3.8 2173=92, 2.1/2179=77...(33) Violated in 18 structures by 0.18 A. Peak 6767 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 4 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + H VAL 73 OK 100 100 100 100 1.7-3.1 2179=100, 2.1/6765=70...(27) QD1 LEU 72 + H VAL 73 OK 95 100 95 100 3.8-4.9 2.1/2148=52, 2149/3.0=52...(33) QD2 LEU 72 + H VAL 73 OK 94 99 95 100 3.0-4.9 2148=61, 2141/3.0=54...(34) QG2 THR 74 + H VAL 73 OK 35 63 60 94 3.3-6.2 3.0/8572=40, 4.3/6788=30...(23) QD2 LEU 95 - H VAL 73 far 12 78 15 - 3.2-8.5 QD1 LEU 79 - H VAL 73 far 10 68 15 - 4.0-7.3 QD2 LEU 108 - H VAL 73 far 4 71 5 - 4.8-8.3 QD1 LEU 108 - H VAL 73 far 0 98 0 - 6.2-8.5 QD1 ILE 136 - H VAL 73 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 6768 from nnoeabs.peaks (8.22, 8.00, 116.53 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + H VAL 73 OK 100 100 100 100 2.4-3.0 3.2=100 H GLY 125 - H VAL 73 far 0 99 0 - 7.5-11.5 H ARG 124 - H VAL 73 far 0 98 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 6769 from nnoeabs.peaks (8.41, 8.00, 116.53 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H VAL 73 OK 100 100 100 100 3.8-4.4 6788=100, 6790/3.2=81...(17) H TYR 117 - H VAL 73 far 0 97 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 6770 from nnoeabs.peaks (8.22, 8.22, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H THR 74 OK 100 100 - 100 Peak 6771 from nnoeabs.peaks (4.33, 8.22, 110.83 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H THR 74 OK 100 100 100 100 3.3-5.0 6754/3.2=67...(10) HA3 GLY 77 - H THR 74 far 0 60 0 - 6.9-7.9 Violated in 6 structures by 0.02 A. Peak 6772 from nnoeabs.peaks (2.97, 8.22, 110.83 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + H THR 74 OK 100 100 100 100 3.2-3.9 2083=71, 8503/8610=66...(22) HA VAL 82 - H THR 74 far 0 97 0 - 7.4-8.9 HE2 LYS 85 - H THR 74 far 0 76 0 - 8.8-13.1 HE2 LYS 93 - H THR 74 far 0 78 0 - 9.6-17.3 HE3 LYS 85 - H THR 74 far 0 63 0 - 9.7-13.5 HB3 PHE 67 - H THR 74 far 0 83 0 - 9.8-11.3 Violated in 2 structures by 0.01 A. Peak 6773 from nnoeabs.peaks (8.57, 8.22, 110.83 ppm; 5.75 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + H THR 74 OK 100 100 100 100 4.1-4.5 3.6/6772=92...(23) H CYS 121 - H THR 74 far 0 71 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 6774 from nnoeabs.peaks (3.85, 8.22, 110.83 ppm; 5.44 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 72 + H THR 74 OK 100 100 100 100 4.0-4.7 6787/6790=92...(15) HA MET 68 + H THR 74 OK 29 99 30 98 6.1-7.6 8439/8602=73...(7) HB2 SER 127 - H THR 74 far 5 99 5 - 6.7-11.2 HA LEU 66 - H THR 74 far 0 71 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 6775 from nnoeabs.peaks (8.00, 8.22, 110.83 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H THR 74 OK 100 100 100 100 2.4-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 6776 from nnoeabs.peaks (3.19, 8.22, 110.83 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H THR 74 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 ARG 124 + H THR 74 OK 27 65 60 68 4.0-8.1 9480/9496=20...(10) Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (2.12, 8.22, 110.83 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + H THR 74 OK 100 100 100 100 2.6-3.0 2.1/6778=59, 6765/3.2=54...(28) HB2 GLU 75 - H THR 74 far 0 100 0 - 5.1-6.1 HG2 GLU 81 - H THR 74 far 0 81 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 6778 from nnoeabs.peaks (0.11, 8.22, 110.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H THR 74 OK 100 100 100 100 2.4-4.1 2178=92, 2.1/6777=76...(29) Violated in 5 structures by 0.05 A. Peak 6779 from nnoeabs.peaks (0.76, 8.22, 110.83 ppm; 3.45 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + H THR 74 OK 100 100 100 100 3.1-4.2 2.1/6777=66, 2184=65...(25) QG2 THR 74 + H THR 74 OK 63 63 100 100 1.7-3.8 4.0=63, 3.0/8610=63...(27) QD1 LEU 79 - H THR 74 poor 14 68 20 - 4.4-6.7 QD1 LEU 72 - H THR 74 far 10 100 10 - 4.8-6.6 QD2 LEU 72 - H THR 74 far 0 99 0 - 5.0-6.7 QD2 LEU 95 - H THR 74 far 0 78 0 - 5.7-10.4 QD2 LEU 108 - H THR 74 far 0 71 0 - 7.1-10.0 QD1 LEU 108 - H THR 74 far 0 98 0 - 8.4-10.4 QD1 ILE 136 - H THR 74 far 0 100 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 6780 from nnoeabs.peaks (3.40, 8.22, 110.83 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 74 + H THR 74 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 TYR 112 - H THR 74 far 0 98 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (3.71, 8.22, 110.83 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 74 + H THR 74 OK 100 100 100 100 2.6-3.7 4.0=83, 2.8/8610=76...(19) HA ILE 91 - H THR 74 far 0 93 0 - 6.1-8.1 HA LEU 108 - H THR 74 far 0 99 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (0.78, 8.22, 110.83 ppm; 3.04 A): 3 out of 9 assignments used, quality = 1.00: * QG2 THR 74 + H THR 74 OK 99 100 100 99 1.7-3.8 2196=59, 3.0/8610=50...(32) QG2 VAL 73 + H THR 74 OK 62 63 100 98 3.1-4.2 2.1/6777=52, 2.1/6778=45...(23) QD2 LEU 126 + H THR 74 OK 51 99 55 93 3.7-6.2 2196=32, 2.1/9496=25...(25) QD1 LEU 79 - H THR 74 far 5 100 5 - 4.4-6.7 QD1 LEU 72 - H THR 74 far 0 68 0 - 4.8-6.6 QD2 LEU 72 - H THR 74 far 0 78 0 - 5.0-6.7 QD2 LEU 95 - H THR 74 far 0 99 0 - 5.7-10.4 QG1 VAL 80 - H THR 74 far 0 95 0 - 9.0-10.1 QD1 ILE 136 - H THR 74 far 0 65 0 - 9.5-11.2 Violated in 6 structures by 0.07 A. Peak 6783 from nnoeabs.peaks (8.41, 8.22, 110.83 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H THR 74 OK 100 100 100 100 2.2-2.7 3.2=100 H TYR 117 - H THR 74 far 0 97 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (6.79, 8.22, 110.83 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 76 + H THR 74 OK 100 100 100 100 3.8-4.4 6799/6790=78, 6803=65...(17) QE TYR 112 + H THR 74 OK 57 99 65 88 3.2-7.0 8492/6771=27...(15) QD PHE 67 - H THR 74 far 0 57 0 - 6.9-9.3 HD21 ASN 96 - H THR 74 far 0 95 0 - 9.0-19.9 Violated in 1 structures by 0.01 A. Peak 6785 from nnoeabs.peaks (8.41, 8.41, 125.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 6786 from nnoeabs.peaks (2.97, 8.41, 125.14 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 71 + H GLU 75 OK 100 100 100 100 3.8-5.0 8503/8628=72...(15) HA VAL 82 - H GLU 75 far 0 97 0 - 7.8-9.2 HE2 LYS 85 - H GLU 75 far 0 76 0 - 8.2-13.0 HE2 LYS 93 - H GLU 75 far 0 78 0 - 8.7-17.3 HE3 LYS 85 - H GLU 75 far 0 63 0 - 9.0-13.6 Violated in 14 structures by 0.21 A. Peak 6787 from nnoeabs.peaks (3.85, 8.41, 125.14 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + H GLU 75 OK 100 100 100 100 3.2-3.6 2216/6796=60...(21) HA MET 68 - H GLU 75 far 0 99 0 - 6.8-8.4 HB2 SER 127 - H GLU 75 far 0 99 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 6788 from nnoeabs.peaks (8.00, 8.41, 125.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H GLU 75 OK 100 100 100 100 3.8-4.4 6769=72, 3.2/6790=69...(17) Violated in 16 structures by 0.17 A. Peak 6789 from nnoeabs.peaks (3.19, 8.41, 125.14 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H GLU 75 OK 100 100 100 100 3.9-4.6 3.6/6790=87, 3.0/6788=85...(20) HD3 ARG 124 + H GLU 75 OK 24 65 65 57 4.6-9.3 10681/4.3=18...(7) Violated in 0 structures by 0.00 A. Peak 6790 from nnoeabs.peaks (8.22, 8.41, 125.14 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.2-2.7 3.2=97, 8610/8628=47...(17) H GLY 125 - H GLU 75 far 0 99 0 - 7.2-10.7 H ARG 124 - H GLU 75 far 0 98 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 6791 from nnoeabs.peaks (3.40, 8.41, 125.14 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 74 + H GLU 75 OK 100 100 100 100 3.4-3.5 3.6=100 HB3 TYR 112 - H GLU 75 far 0 98 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 6792 from nnoeabs.peaks (3.71, 8.41, 125.14 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H GLU 75 OK 100 100 100 100 2.6-4.4 2.8/8628=78, 2195=73...(19) HA ILE 91 - H GLU 75 far 0 93 0 - 6.1-8.2 Violated in 3 structures by 0.02 A. Peak 6793 from nnoeabs.peaks (0.78, 8.41, 125.14 ppm; 3.35 A): 3 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 99 100 100 99 2.9-4.1 2200=58, 3.0/8628=52...(21) QD1 LEU 72 + H GLU 75 OK 42 68 70 89 4.3-6.1 3.8/6787=36...(14) QD2 LEU 72 + H GLU 75 OK 21 78 30 89 4.5-6.5 3.9/6787=35...(14) QD2 LEU 126 - H GLU 75 far 5 99 5 - 4.3-7.2 QG2 VAL 73 - H GLU 75 far 0 63 0 - 4.9-5.6 QD1 LEU 79 - H GLU 75 far 0 100 0 - 6.3-8.7 QD2 LEU 95 - H GLU 75 far 0 99 0 - 6.6-11.1 QG1 VAL 80 - H GLU 75 far 0 95 0 - 9.8-11.3 Violated in 10 structures by 0.13 A. Peak 6794 from nnoeabs.peaks (3.98, 8.41, 125.14 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 2.9=94, 3.0/6795=47...(13) HB3 SER 127 - H GLU 75 far 0 97 0 - 6.7-12.1 HA LEU 69 - H GLU 75 far 0 83 0 - 7.3-8.4 HA3 GLY 94 - H GLU 75 far 0 81 0 - 8.9-11.6 Violated in 2 structures by 0.00 A. Peak 6795 from nnoeabs.peaks (2.12, 8.41, 125.14 ppm; 2.75 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H GLU 75 OK 100 100 100 100 2.8-3.6 2209=75, 1.8/6796=60...(24) HB VAL 73 - H GLU 75 far 0 100 0 - 4.9-5.2 HG2 GLU 81 - H GLU 75 far 0 85 0 - 6.2-8.0 Violated in 20 structures by 0.59 A. Peak 6796 from nnoeabs.peaks (1.98, 8.41, 125.14 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + H GLU 75 OK 100 100 100 100 2.3-3.6 2217=87, 1.8/6795=71...(21) HB3 ARG 124 - H GLU 75 far 0 100 0 - 6.5-9.5 HB3 GLU 90 - H GLU 75 far 0 60 0 - 7.0-11.5 QE MET 113 - H GLU 75 far 0 90 0 - 8.7-14.5 HB2 LYS 34 - H GLU 75 far 0 95 0 - 9.4-22.9 Violated in 14 structures by 0.29 A. Peak 6797 from nnoeabs.peaks (2.20, 8.41, 125.14 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 1.2-3.4 2224=100, 1.8/2231=79...(24) Violated in 0 structures by 0.00 A. Peak 6798 from nnoeabs.peaks (2.29, 8.41, 125.14 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H GLU 75 OK 100 100 100 100 1.3-3.4 2231=100, 1.8/2224=70...(26) HG2 GLU 120 - H GLU 75 far 0 97 0 - 5.5-12.5 HG3 GLU 120 - H GLU 75 far 0 68 0 - 6.0-11.1 HG3 GLU 81 - H GLU 75 far 0 100 0 - 6.5-9.5 HG2 GLU 90 - H GLU 75 far 0 90 0 - 7.5-11.1 Violated in 2 structures by 0.01 A. Peak 6799 from nnoeabs.peaks (6.79, 8.41, 125.14 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + H GLU 75 OK 100 100 100 100 2.4-2.7 6805=83, 6808/6796=39...(20) QE TYR 112 - H GLU 75 far 0 99 0 - 5.6-9.1 QD PHE 67 - H GLU 75 far 0 57 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 6800 from nnoeabs.peaks (6.79, 6.79, 115.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + H LYS 76 OK 100 100 - 100 Peak 6801 from nnoeabs.peaks (3.85, 6.79, 115.56 ppm; 5.91 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + H LYS 76 OK 100 100 100 100 3.5-5.0 6787/6799=98...(14) HA MET 68 - H LYS 76 far 0 99 0 - 8.1-10.5 HB2 SER 127 - H LYS 76 far 0 99 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 6802 from nnoeabs.peaks (3.19, 6.79, 115.56 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 73 + H LYS 76 OK 100 100 100 100 3.5-4.0 8583/8649=57...(24) HD3 ARG 124 - H LYS 76 far 0 65 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 6803 from nnoeabs.peaks (8.22, 6.79, 115.56 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + H LYS 76 OK 100 100 100 100 3.8-4.4 6790/6799=91...(17) H GLY 125 - H LYS 76 far 0 99 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 6804 from nnoeabs.peaks (3.40, 6.79, 115.56 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + H LYS 76 OK 100 100 100 100 3.8-4.6 3.6/6799=88...(11) Violated in 0 structures by 0.00 A. Peak 6805 from nnoeabs.peaks (8.41, 6.79, 115.56 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H LYS 76 OK 100 100 100 100 2.4-2.7 6799=100, 6796/6808=45...(20) Violated in 0 structures by 0.00 A. Peak 6806 from nnoeabs.peaks (3.98, 6.79, 115.56 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H LYS 76 OK 100 100 100 100 3.4-3.6 3.6=100 HB3 SER 127 - H LYS 76 far 0 97 0 - 7.8-11.7 HA LEU 69 - H LYS 76 far 0 83 0 - 8.1-9.3 HA3 GLY 94 - H LYS 76 far 0 81 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 6807 from nnoeabs.peaks (2.12, 6.79, 115.56 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H LYS 76 OK 100 100 100 100 3.9-4.4 2215=84, 1.8/6808=73...(19) HG2 GLU 81 - H LYS 76 poor 15 85 30 60 4.2-6.3 8782/8649=17...(11) HB VAL 73 - H LYS 76 far 0 100 0 - 5.3-6.1 Violated in 20 structures by 0.66 A. Peak 6808 from nnoeabs.peaks (1.98, 6.79, 115.56 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + H LYS 76 OK 100 100 100 100 2.7-4.0 2223=95, 1.8/2215=65...(21) HB3 GLU 90 - H LYS 76 far 0 60 0 - 6.0-9.9 HB3 ARG 124 - H LYS 76 far 0 100 0 - 8.7-11.8 QE MET 113 - H LYS 76 far 0 90 0 - 9.3-14.5 Violated in 7 structures by 0.13 A. Peak 6809 from nnoeabs.peaks (2.20, 6.79, 115.56 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + H LYS 76 OK 100 100 100 100 2.1-3.9 2230=100, 2224/6799=91...(24) Violated in 0 structures by 0.00 A. Peak 6810 from nnoeabs.peaks (2.29, 6.79, 115.56 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H LYS 76 OK 100 100 100 100 2.1-4.4 2237=88, 2231/6799=84...(28) HG3 GLU 81 - H LYS 76 far 15 100 15 - 4.8-7.8 HG2 GLU 90 - H LYS 76 far 0 90 0 - 6.0-9.7 HG3 GLU 120 - H LYS 76 far 0 68 0 - 7.5-12.3 HG2 GLU 120 - H LYS 76 far 0 97 0 - 7.6-13.8 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (4.15, 6.79, 115.56 ppm; 3.21 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 76 + H LYS 76 OK 100 100 100 100 2.8-2.9 3.0=100 HG1 THR 74 + H LYS 76 OK 35 87 50 81 4.4-5.9 3.0/8620=22, 4.1/6804=22...(13) HA LEU 126 - H LYS 76 far 0 100 0 - 6.7-10.0 HA TRP 88 - H LYS 76 far 0 87 0 - 7.5-9.1 HA GLU 120 - H LYS 76 far 0 97 0 - 8.9-13.0 HA3 GLY 125 - H LYS 76 far 0 100 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 6812 from nnoeabs.peaks (1.46, 6.79, 115.56 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H LYS 76 OK 100 100 100 100 3.3-3.6 1.8/6813=66, 4.0=56...(24) HG LEU 126 - H LYS 76 far 0 100 0 - 7.1-9.6 Violated in 17 structures by 0.21 A. Peak 6813 from nnoeabs.peaks (1.86, 6.79, 115.56 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + H LYS 76 OK 100 100 100 100 2.6-3.5 1.8/6812=77, 4.0=65...(29) HB3 LEU 126 - H LYS 76 far 0 89 0 - 5.8-7.9 HB3 LYS 85 - H LYS 76 far 0 100 0 - 7.7-9.4 HG LEU 69 - H LYS 76 far 0 100 0 - 9.7-11.9 HB2 LYS 93 - H LYS 76 far 0 92 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 6814 from nnoeabs.peaks (1.16, 6.79, 115.56 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 76 + H LYS 76 OK 100 100 100 100 1.6-3.0 1.8/2284=64, 2273=64...(38) HB2 LEU 72 - H LYS 76 far 0 100 0 - 5.0-6.6 QD1 LEU 69 - H LYS 76 far 0 100 0 - 7.0-10.4 QG2 THR 92 - H LYS 76 far 0 97 0 - 9.4-10.4 QD1 LEU 26 - H LYS 76 far 0 92 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 6815 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 100 100 100 100 1.8-3.4 2284=82, 1.8/6814=74...(34) HD2 LYS 76 + H LYS 76 OK 100 100 100 100 1.3-4.2 1.8/6817=66, 2296/3.0=61...(41) HG3 LYS 85 - H LYS 76 far 0 99 0 - 7.0-9.8 HB3 LEU 79 - H LYS 76 far 0 76 0 - 7.5-9.6 HG2 LYS 93 - H LYS 76 far 0 100 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 6816 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 76 + H LYS 76 OK 100 100 100 100 1.3-4.2 1.8/6817=65, 2296/3.0=61...(41) HG3 LYS 76 + H LYS 76 OK 100 100 100 100 1.8-3.4 2284=81, 1.8/6814=73...(34) HG3 LYS 85 - H LYS 76 far 0 97 0 - 7.0-9.8 HB3 LEU 79 - H LYS 76 far 0 85 0 - 7.5-9.6 HG2 LYS 93 - H LYS 76 far 0 100 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (1.34, 6.79, 115.56 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + H LYS 76 OK 100 100 100 100 1.4-4.2 2306=74, 2245/3.0=64...(36) HB VAL 82 - H LYS 76 far 0 71 0 - 5.8-7.8 HG2 LYS 85 - H LYS 76 far 0 73 0 - 6.7-11.3 Violated in 5 structures by 0.06 A. Peak 6820 from nnoeabs.peaks (7.36, 6.79, 115.56 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H LYS 76 OK 100 100 100 100 2.1-2.7 6822=100, 6834/8669=35...(17) Violated in 0 structures by 0.00 A. Peak 6821 from nnoeabs.peaks (7.36, 7.36, 102.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H GLY 77 OK 100 100 - 100 Peak 6822 from nnoeabs.peaks (6.79, 7.36, 102.81 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + H GLY 77 OK 100 100 100 100 2.1-2.7 6820=91, 8669/6834=31...(17) QE TYR 112 - H GLY 77 far 0 99 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (4.15, 7.36, 102.81 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 76 + H GLY 77 OK 100 100 100 100 3.3-3.5 3.6=100 HG1 THR 74 - H GLY 77 far 9 87 10 - 4.9-6.4 HA LEU 126 - H GLY 77 far 0 100 0 - 5.3-8.9 HA TRP 88 - H GLY 77 far 0 87 0 - 8.5-10.5 HA3 GLY 125 - H GLY 77 far 0 100 0 - 9.0-13.2 HA GLU 120 - H GLY 77 far 0 97 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 6824 from nnoeabs.peaks (1.46, 7.36, 102.81 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H GLY 77 OK 100 100 100 100 3.3-4.3 4.6=100 HG LEU 126 - H GLY 77 far 5 100 5 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 6825 from nnoeabs.peaks (1.86, 7.36, 102.81 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + H GLY 77 OK 100 100 100 100 2.8-4.5 4.6=100 HB3 LEU 126 + H GLY 77 OK 83 89 95 99 4.6-7.2 3.1/8673=80, ~10258=47...(9) HB3 LYS 85 - H GLY 77 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 6827 from nnoeabs.peaks (1.53, 7.36, 102.81 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + H GLY 77 OK 98 100 100 98 3.8-5.1 2284/6822=69...(14) HD2 LYS 76 + H GLY 77 OK 93 100 95 98 1.7-6.2 2296/3.6=71...(15) HG3 LYS 85 - H GLY 77 far 0 99 0 - 6.3-8.1 HB3 LEU 79 - H GLY 77 far 0 76 0 - 7.6-8.5 QB ALA 135 - H GLY 77 far 0 100 0 - 9.0-11.4 Violated in 5 structures by 0.03 A. Peak 6832 from nnoeabs.peaks (3.51, 7.36, 102.81 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + H GLY 77 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (4.35, 7.36, 102.81 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + H GLY 77 OK 100 100 100 100 2.9-2.9 3.0=100 HA TYR 70 - H GLY 77 far 0 60 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 6834 from nnoeabs.peaks (8.34, 7.36, 102.81 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H GLY 77 OK 100 100 100 100 1.6-2.1 6836=96, 8692/8681=35...(11) Violated in 0 structures by 0.00 A. Peak 6835 from nnoeabs.peaks (8.34, 8.34, 110.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H GLY 78 OK 100 100 - 100 Peak 6836 from nnoeabs.peaks (7.36, 8.34, 110.56 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + H GLY 78 OK 100 100 100 100 1.6-2.1 6834=100, 8681/8692=36...(11) Violated in 0 structures by 0.00 A. Peak 6837 from nnoeabs.peaks (3.51, 8.34, 110.56 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + H GLY 78 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (4.35, 8.34, 110.56 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 77 + H GLY 78 OK 100 100 100 100 2.9-3.5 3.6=100 HA TYR 70 - H GLY 78 far 0 60 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 6839 from nnoeabs.peaks (3.08, 8.34, 110.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + H GLY 78 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6840 from nnoeabs.peaks (4.28, 8.34, 110.56 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 78 + H GLY 78 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 118 - H GLY 78 far 0 100 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (8.82, 8.34, 110.56 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H GLY 78 OK 100 100 100 100 3.7-4.4 4.4=100 Violated in 1 structures by 0.00 A. Peak 6842 from nnoeabs.peaks (8.82, 8.82, 121.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 6843 from nnoeabs.peaks (8.34, 8.82, 121.54 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 78 + H LEU 79 OK 100 100 100 100 3.7-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 6844 from nnoeabs.peaks (3.08, 8.82, 121.54 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 78 + H LEU 79 OK 100 100 100 100 2.1-3.2 3.6=100 HA TYR 119 - H LEU 79 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 6845 from nnoeabs.peaks (4.28, 8.82, 121.54 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 78 + H LEU 79 OK 100 100 100 100 2.1-3.3 3.6=100 HA PRO 118 - H LEU 79 far 0 100 0 - 5.5-10.1 Violated in 0 structures by 0.00 A. Peak 6846 from nnoeabs.peaks (3.12, 8.82, 121.54 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H LEU 79 OK 100 100 100 100 2.7-2.8 2.8=100 HB2 TYR 70 - H LEU 79 far 0 73 0 - 5.4-9.5 HA VAL 80 - H LEU 79 far 0 97 0 - 5.4-5.7 HD2 ARG 109 - H LEU 79 far 0 97 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 6847 from nnoeabs.peaks (1.59, 8.82, 121.54 ppm; 4.10 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H LEU 79 OK 100 100 100 100 2.1-2.8 3.6=100 HB2 LEU 126 + H LEU 79 OK 54 65 95 86 1.7-6.0 3.1/10350=50...(12) HG3 ARG 124 - H LEU 79 far 4 85 5 - 5.3-9.7 HD2 LYS 85 - H LEU 79 far 0 60 0 - 7.7-11.0 HD3 LYS 85 - H LEU 79 far 0 81 0 - 8.0-11.7 HB2 LEU 87 - H LEU 79 far 0 83 0 - 8.6-12.2 HG3 ARG 109 - H LEU 79 far 0 89 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (1.55, 8.82, 121.54 ppm; 4.10 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + H LEU 79 OK 100 100 100 100 2.3-3.3 3.6=100 HB2 LEU 126 + H LEU 79 OK 72 85 95 90 1.7-6.0 3.1/10350=50...(12) HD2 LYS 76 - H LEU 79 lone 5 85 35 18 5.1-10.6 8591/8562=7, 2358/2.8=5...(4) HG3 ARG 124 - H LEU 79 far 3 65 5 - 5.3-9.7 QB ALA 135 - H LEU 79 far 0 65 0 - 6.7-8.6 HG3 LYS 76 - H LEU 79 far 0 76 0 - 7.0-8.4 HD2 LYS 85 - H LEU 79 far 0 89 0 - 7.7-11.0 HD3 LYS 85 - H LEU 79 far 0 71 0 - 8.0-11.7 HG2 ARG 109 - H LEU 79 far 0 95 0 - 8.7-13.9 HG3 ARG 109 - H LEU 79 far 0 60 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (1.31, 8.82, 121.54 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H LEU 79 OK 100 100 100 100 3.5-4.6 4.7=100 HG12 ILE 83 - H LEU 79 far 5 100 5 - 6.2-8.9 HG2 LYS 85 - H LEU 79 far 0 95 0 - 8.3-11.7 HG LEU 87 - H LEU 79 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (0.62, 8.82, 121.54 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.99: * QD2 LEU 79 + H LEU 79 OK 90 100 100 90 4.0-4.3 2389=48, 8739/8562=32...(10) QD1 LEU 126 + H LEU 79 OK 86 87 100 99 1.6-4.5 8711/3.6=44, 10350=44...(20) Violated in 2 structures by 0.01 A. Peak 6851 from nnoeabs.peaks (0.78, 8.82, 121.54 ppm; 3.52 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 79 + H LEU 79 OK 91 100 100 91 3.5-4.2 4.2=58, 2.1/2389=38...(12) QG2 THR 74 + H LEU 79 OK 88 100 100 88 1.8-4.7 8700/4.4=35, 8705/3.6=32...(13) QD2 LEU 126 + H LEU 79 OK 69 98 80 88 3.5-6.7 2.1/10350=42...(19) QG2 VAL 73 - H LEU 79 poor 19 68 30 92 4.3-6.3 2.1/8713=68, ~8715=31...(11) QG1 VAL 80 - H LEU 79 far 0 92 0 - 6.0-6.4 QD1 ILE 136 - H LEU 79 far 0 71 0 - 6.8-8.8 QD2 LEU 72 - H LEU 79 far 0 83 0 - 7.9-10.9 QD1 LEU 72 - H LEU 79 far 0 73 0 - 8.0-10.3 QD2 LEU 95 - H LEU 79 far 0 100 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (8.49, 8.82, 121.54 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 80 + H LEU 79 OK 99 100 100 99 2.9-3.3 4.7=93, 6860/2389=31...(10) H LYS 123 - H LEU 79 far 0 65 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 6854 from nnoeabs.peaks (8.49, 8.49, 116.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H VAL 80 OK 100 100 - 100 Peak 6855 from nnoeabs.peaks (8.82, 8.49, 116.11 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H VAL 80 OK 100 100 100 100 2.9-3.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (3.12, 8.49, 116.11 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H VAL 80 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 80 + H VAL 80 OK 97 97 100 100 2.7-2.9 2.8=100 HD2 ARG 109 - H VAL 80 far 0 97 0 - 6.7-10.6 HB2 TYR 70 - H VAL 80 far 0 73 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (1.59, 8.49, 116.11 ppm; 5.56 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H VAL 80 OK 100 100 100 100 2.3-3.8 4.1=100 HB2 LEU 126 + H VAL 80 OK 46 65 90 79 3.8-8.7 3.1/6860=31...(10) HG3 ARG 124 - H VAL 80 far 4 85 5 - 6.8-12.5 HD2 LYS 85 - H VAL 80 far 0 60 0 - 7.7-10.8 HG3 ARG 109 - H VAL 80 far 0 89 0 - 8.2-11.5 HD3 LYS 85 - H VAL 80 far 0 81 0 - 8.4-11.7 HB2 LEU 87 - H VAL 80 far 0 83 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 6858 from nnoeabs.peaks (1.55, 8.49, 116.11 ppm; 4.83 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + H VAL 80 OK 100 100 100 100 1.9-4.2 4.1=100 QB ALA 135 + H VAL 80 OK 58 65 100 88 4.3-6.0 9646/2.8=41, 9627/4.0=39...(10) HB2 LEU 126 + H VAL 80 OK 52 85 80 76 3.8-8.7 3.1/6860=26, 2368/4.1=25...(11) HD2 LYS 76 - H VAL 80 far 8 85 10 - 6.3-12.0 HG3 ARG 124 - H VAL 80 far 0 65 0 - 6.8-12.5 HG2 ARG 109 - H VAL 80 far 0 95 0 - 7.5-11.9 HD2 LYS 85 - H VAL 80 far 0 89 0 - 7.7-10.8 HG3 LYS 76 - H VAL 80 far 0 76 0 - 7.9-10.0 HG3 ARG 109 - H VAL 80 far 0 60 0 - 8.2-11.5 HD3 LYS 85 - H VAL 80 far 0 71 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 6859 from nnoeabs.peaks (1.31, 8.49, 116.11 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H VAL 80 OK 100 100 100 100 2.3-4.1 4.7/6852=87, 2.1/6860=65...(27) HG12 ILE 83 + H VAL 80 OK 100 100 100 100 4.8-6.9 ~8742=94, ~8742=92...(23) HG2 LYS 85 - H VAL 80 poor 16 95 45 37 8.0-11.1 ~8778=18, 2606/8767=8...(5) HG LEU 87 - H VAL 80 far 0 99 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 6860 from nnoeabs.peaks (0.62, 8.49, 116.11 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.99: * QD2 LEU 79 + H VAL 80 OK 98 100 100 98 3.7-4.4 2389/6852=38...(25) QD1 LEU 126 + H VAL 80 OK 52 87 80 75 3.5-7.2 10350/6852=31...(10) Violated in 1 structures by 0.00 A. Peak 6861 from nnoeabs.peaks (0.78, 8.49, 116.11 ppm; 4.30 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 79 + H VAL 80 OK 100 100 100 100 1.9-4.4 2.1/6860=49, 4.2/6852=45...(32) QG1 VAL 80 + H VAL 80 OK 92 92 100 100 3.7-3.8 4.0=100 QG2 THR 74 + H VAL 80 OK 21 100 35 59 4.1-7.0 6851/6852=17...(11) QD1 ILE 136 - H VAL 80 poor 18 71 25 - 4.8-6.7 QD2 LEU 126 - H VAL 80 far 15 98 15 - 4.3-9.0 QG2 VAL 73 - H VAL 80 far 10 68 15 - 5.6-6.5 QD2 LEU 95 - H VAL 80 far 0 100 0 - 9.2-14.5 QD2 LEU 72 - H VAL 80 far 0 83 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (3.13, 8.49, 116.11 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H VAL 80 OK 100 100 100 100 2.7-2.9 2.8=100 HA LEU 79 + H VAL 80 OK 97 97 100 100 3.5-3.6 3.6=100 HD2 ARG 109 - H VAL 80 far 0 78 0 - 6.7-10.6 HB2 TYR 70 - H VAL 80 far 0 95 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 6863 from nnoeabs.peaks (1.82, 8.49, 116.11 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 80 + H VAL 80 OK 100 100 100 100 2.5-3.0 3.7=100 HB3 LEU 126 - H VAL 80 far 8 76 10 - 5.0-8.4 HB2 ARG 124 - H VAL 80 far 0 90 0 - 7.6-12.2 HD3 LYS 86 - H VAL 80 far 0 89 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 6864 from nnoeabs.peaks (0.80, 8.49, 116.11 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 80 + H VAL 80 OK 100 100 100 100 3.7-3.8 4.0=97, 2.1/6865=83...(18) QD1 LEU 79 + H VAL 80 OK 91 92 100 99 1.9-4.4 2.1/6860=42, 4.2/6852=37...(32) QG2 THR 74 - H VAL 80 poor 12 95 25 49 4.1-7.0 2361/3.6=13...(11) QD2 LEU 126 - H VAL 80 far 5 99 5 - 4.3-9.0 QD1 LEU 95 - H VAL 80 far 0 83 0 - 8.0-14.3 QD2 LEU 95 - H VAL 80 far 0 85 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 6865 from nnoeabs.peaks (0.89, 8.49, 116.11 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + H VAL 80 OK 100 100 100 100 1.7-2.4 2425=90, 2426/2.8=61...(15) QG2 ILE 136 - H VAL 80 far 0 97 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 6866 from nnoeabs.peaks (7.33, 8.49, 116.11 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H VAL 80 OK 100 100 100 100 2.5-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 6868 from nnoeabs.peaks (7.33, 7.33, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 6870 from nnoeabs.peaks (3.12, 7.33, 120.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 79 + H GLU 81 OK 99 100 100 99 3.6-4.0 2363/6881=65...(17) HA VAL 80 + H GLU 81 OK 97 97 100 100 3.4-3.5 3.6=100 HD2 ARG 109 - H GLU 81 far 0 97 0 - 7.2-11.0 HB2 TYR 70 - H GLU 81 far 0 73 0 - 9.1-12.3 HD2 ARG 145 - H GLU 81 far 0 99 0 - 9.6-27.7 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (8.49, 7.33, 120.34 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H GLU 81 OK 100 100 100 100 2.5-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 6872 from nnoeabs.peaks (3.13, 7.33, 120.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 80 + H GLU 81 OK 100 100 100 100 3.4-3.5 3.6=100 HA LEU 79 + H GLU 81 OK 96 97 100 99 3.6-4.0 2363/6881=62...(16) HD2 ARG 109 - H GLU 81 far 0 78 0 - 7.2-11.0 HB2 TYR 70 - H GLU 81 far 0 95 0 - 9.1-12.3 HD2 ARG 145 - H GLU 81 far 0 85 0 - 9.6-27.7 Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (1.82, 7.33, 120.34 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 80 + H GLU 81 OK 100 100 100 100 2.9-3.4 2418=70, 2.1/2424=69...(16) HB3 LEU 126 - H GLU 81 far 0 76 0 - 5.4-8.5 HD3 LYS 86 - H GLU 81 far 0 89 0 - 8.2-11.1 HB2 ARG 124 - H GLU 81 far 0 90 0 - 8.4-13.9 HB3 LEU 72 - H GLU 81 far 0 98 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (0.80, 7.33, 120.34 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 80 + H GLU 81 OK 100 100 100 100 3.7-4.1 2424=83, 2.1/6873=60...(17) QD1 LEU 79 + H GLU 81 OK 80 92 95 92 3.7-5.0 2408/3.6=22, 6864/3.5=18...(22) QG2 THR 74 - H GLU 81 far 0 95 0 - 5.0-7.0 QD2 LEU 126 - H GLU 81 far 0 99 0 - 5.7-9.7 QD1 LEU 95 - H GLU 81 far 0 83 0 - 8.0-13.9 QD2 LEU 95 - H GLU 81 far 0 85 0 - 9.4-14.6 Violated in 15 structures by 0.15 A. Peak 6875 from nnoeabs.peaks (0.89, 7.33, 120.34 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 80 + H GLU 81 OK 100 100 100 100 3.6-4.2 2.1/2424=74, 2.1/6873=72...(16) QG2 ILE 136 - H GLU 81 far 0 97 0 - 8.8-11.1 Violated in 13 structures by 0.08 A. Peak 6876 from nnoeabs.peaks (4.02, 7.33, 120.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 HA MET 113 - H GLU 81 far 0 76 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 6877 from nnoeabs.peaks (1.74, 7.33, 120.34 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + H GLU 81 OK 99 100 100 99 2.1-2.7 4.0=56, 3.0/6880=47...(25) HB3 GLU 81 + H GLU 81 OK 94 96 100 99 2.3-3.6 4.0=56, 3.0/6880=47...(23) HB ILE 83 - H GLU 81 poor 19 93 20 - 4.7-5.4 HB3 ARG 109 - H GLU 81 far 0 89 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 6878 from nnoeabs.peaks (1.73, 7.33, 120.34 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + H GLU 81 OK 99 100 100 99 2.3-3.6 4.0=55, 3.0/6880=46...(25) HB2 GLU 81 + H GLU 81 OK 95 96 100 99 2.1-2.7 4.0=55, 3.0/6880=46...(25) HB ILE 83 - H GLU 81 poor 14 68 20 - 4.7-5.4 HB2 LYS 85 - H GLU 81 far 0 65 0 - 7.4-8.5 HD2 LYS 86 - H GLU 81 far 0 68 0 - 8.7-9.8 HB3 ARG 109 - H GLU 81 far 0 100 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 6879 from nnoeabs.peaks (2.14, 7.33, 120.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + H GLU 81 OK 100 100 100 100 3.2-4.7 2455=100, 1.8/6880=83...(21) HB VAL 73 - H GLU 81 far 8 81 10 - 5.1-7.6 Violated in 16 structures by 0.46 A. Peak 6880 from nnoeabs.peaks (2.29, 7.33, 120.34 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + H GLU 81 OK 100 100 100 100 2.4-4.4 2462=93, 1.8/2455=68...(22) HG3 GLU 120 - H GLU 81 far 0 63 0 - 5.8-10.0 HG2 GLU 131 - H GLU 81 far 0 95 0 - 6.0-9.1 HG2 GLU 120 - H GLU 81 far 0 96 0 - 6.4-11.1 HB3 MET 113 - H GLU 81 far 0 90 0 - 8.1-12.1 HG3 GLU 75 - H GLU 81 far 0 100 0 - 8.5-11.3 Violated in 18 structures by 0.66 A. Peak 6881 from nnoeabs.peaks (7.63, 7.33, 120.34 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H GLU 81 OK 100 100 100 100 2.5-3.0 6887=92, 2437/2.9=48...(26) Violated in 0 structures by 0.00 A. Peak 6882 from nnoeabs.peaks (7.90, 7.33, 120.34 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + H GLU 81 OK 100 100 100 100 3.8-4.5 6902=93, 6897/6881=87...(19) HD22 ASN 139 - H GLU 81 far 0 100 0 - 7.6-13.2 Violated in 0 structures by 0.00 A. Peak 6883 from nnoeabs.peaks (7.63, 7.63, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H VAL 82 OK 100 100 - 100 Peak 6884 from nnoeabs.peaks (3.12, 7.63, 118.66 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 79 + H VAL 82 OK 100 100 100 100 3.1-4.2 2363=81, 10006/6896=68...(16) HA VAL 80 + H VAL 82 OK 96 97 100 100 4.6-5.2 3.6/6881=70...(22) HD2 ARG 109 - H VAL 82 far 0 97 0 - 7.0-10.5 HB2 TYR 70 - H VAL 82 far 0 73 0 - 9.2-11.6 HD2 ARG 145 - H VAL 82 far 0 99 0 - 9.3-27.5 HA ALA 105 - H VAL 82 far 0 92 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6885 from nnoeabs.peaks (8.49, 7.63, 118.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + H VAL 82 OK 100 100 100 100 4.5-5.2 3.5/6881=100...(18) Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (3.13, 7.63, 118.66 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 80 + H VAL 82 OK 100 100 100 100 4.6-5.2 3.6/6881=70...(22) HA LEU 79 + H VAL 82 OK 96 97 100 100 3.1-4.2 2363=77, 9987/6896=66...(16) HD2 ARG 109 - H VAL 82 far 0 78 0 - 7.0-10.5 HB2 TYR 70 - H VAL 82 far 0 95 0 - 9.2-11.6 HD2 ARG 145 - H VAL 82 far 0 85 0 - 9.3-27.5 HA ALA 105 - H VAL 82 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (7.33, 7.63, 118.66 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H VAL 82 OK 100 100 100 100 2.5-3.0 6881=100, 2.9/2437=50...(26) H ARG 109 - H VAL 82 far 0 93 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 6888 from nnoeabs.peaks (4.02, 7.63, 118.66 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + H VAL 82 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 69 - H VAL 82 far 0 73 0 - 8.4-10.5 HA MET 113 - H VAL 82 far 0 76 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 6889 from nnoeabs.peaks (1.74, 7.63, 118.66 ppm; 3.57 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + H VAL 82 OK 100 100 100 100 2.0-3.6 3.0/2437=54, 4.6=46...(42) HB3 GLU 81 + H VAL 82 OK 96 96 100 100 2.0-4.0 3.0/2437=54, 4.6=46...(37) HB ILE 83 + H VAL 82 OK 59 93 65 97 4.9-5.2 6910/6897=45...(21) HB3 ARG 109 - H VAL 82 far 0 89 0 - 7.7-11.6 HG LEU 95 - H VAL 82 far 0 83 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 6890 from nnoeabs.peaks (1.73, 7.63, 118.66 ppm; 3.57 A): 3 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + H VAL 82 OK 100 100 100 100 2.0-4.0 3.0/2437=54, 4.6=46...(37) HB2 GLU 81 + H VAL 82 OK 96 96 100 100 2.0-3.6 3.0/2437=54, 4.6=46...(42) HB ILE 83 + H VAL 82 OK 42 68 65 96 4.9-5.2 4.0/6897=43, 4.7/6920=27...(21) HB2 LYS 85 - H VAL 82 far 0 65 0 - 6.1-6.9 HD2 LYS 86 - H VAL 82 far 0 68 0 - 6.9-8.2 HB3 ARG 109 - H VAL 82 far 0 100 0 - 7.7-11.6 HB3 LEU 95 - H VAL 82 far 0 73 0 - 8.8-16.7 Violated in 0 structures by 0.00 A. Peak 6891 from nnoeabs.peaks (2.14, 7.63, 118.66 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + H VAL 82 OK 100 100 100 100 2.2-4.4 2461=100, 2455/6881=78...(32) HB VAL 73 + H VAL 82 OK 81 81 100 100 4.7-6.2 2.1/8793=88, 2.1/9922=77...(27) HB2 GLU 75 - H VAL 82 far 0 85 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6892 from nnoeabs.peaks (2.29, 7.63, 118.66 ppm; 4.98 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 81 + H VAL 82 OK 100 100 100 100 1.5-4.4 1.8/2461=92...(29) HG2 GLU 120 - H VAL 82 far 0 96 0 - 7.3-12.0 HG3 GLU 75 - H VAL 82 far 0 100 0 - 7.4-9.7 HG3 GLU 120 - H VAL 82 far 0 63 0 - 7.5-10.4 HG3 GLU 90 - H VAL 82 far 0 57 0 - 7.5-11.3 HG2 GLU 131 - H VAL 82 far 0 95 0 - 8.4-11.4 HG2 GLU 90 - H VAL 82 far 0 93 0 - 8.5-11.2 HB3 MET 113 - H VAL 82 far 0 90 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 6893 from nnoeabs.peaks (2.98, 7.63, 118.66 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + H VAL 82 OK 100 100 100 100 2.7-2.8 2.9=100 HA VAL 71 - H VAL 82 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (1.37, 7.63, 118.66 ppm; 2.95 A): 1 out of 5 assignments used, quality = 0.99: * HB VAL 82 + H VAL 82 OK 99 100 100 99 2.3-2.9 2.1/6896=63, 2.1/6895=53...(24) HD3 LYS 76 - H VAL 82 poor 18 71 30 84 3.6-7.5 2493/6896=20, ~8664=16...(22) HB2 ARG 109 - H VAL 82 far 0 98 0 - 7.0-9.9 HG2 LYS 86 - H VAL 82 far 0 85 0 - 8.1-9.4 HG LEU 132 - H VAL 82 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 6895 from nnoeabs.peaks (-1.12, 7.63, 118.66 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + H VAL 82 OK 100 100 100 100 3.7-3.8 2.1/6896=75, 2485=75...(26) Violated in 20 structures by 0.48 A. Peak 6896 from nnoeabs.peaks (0.42, 7.63, 118.66 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + H VAL 82 OK 100 100 100 100 1.6-2.6 2491=83, 2.1/6895=50...(37) QD2 LEU 132 - H VAL 82 far 0 73 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 6897 from nnoeabs.peaks (7.90, 7.63, 118.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 83 + H VAL 82 OK 100 100 100 100 2.8-3.0 3.4=99, 6907/6895=44...(21) HD22 ASN 139 - H VAL 82 far 0 100 0 - 8.0-13.5 Violated in 0 structures by 0.00 A. Peak 6898 from nnoeabs.peaks (8.89, 7.63, 118.66 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + H VAL 82 OK 100 100 100 100 3.9-4.4 6920=100, 3.2/6897=83...(20) H MET 113 - H VAL 82 far 0 76 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 6899 from nnoeabs.peaks (7.90, 7.90, 117.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + H ILE 83 OK 100 100 - 100 Peak 6900 from nnoeabs.peaks (3.12, 7.90, 117.55 ppm; 4.51 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 79 + H ILE 83 OK 100 100 100 100 3.9-5.3 2364/6906=62...(14) HA VAL 80 + H ILE 83 OK 97 97 100 100 3.6-4.1 2411=95, 8742/6914=70...(21) HD2 ARG 109 + H ILE 83 OK 28 97 35 84 4.7-8.3 10007/6911=34...(12) HD2 ARG 145 - H ILE 83 far 0 99 0 - 7.2-24.6 HD3 ARG 145 - H ILE 83 far 0 99 0 - 7.3-25.3 HA ALA 105 - H ILE 83 far 0 92 0 - 7.8-9.4 HB2 TYR 70 - H ILE 83 far 0 73 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 6901 from nnoeabs.peaks (3.13, 7.90, 117.55 ppm; 4.51 A): 3 out of 7 assignments used, quality = 1.00: * HA VAL 80 + H ILE 83 OK 100 100 100 100 3.6-4.1 2411=100, 8742/6914=74...(21) HA LEU 79 + H ILE 83 OK 96 97 100 99 3.9-5.3 2364/6906=58...(14) HD2 ARG 109 + H ILE 83 OK 22 78 35 81 4.7-8.3 10027/6911=34...(11) HD2 ARG 145 - H ILE 83 far 0 85 0 - 7.2-24.6 HD3 ARG 145 - H ILE 83 far 0 87 0 - 7.3-25.3 HA ALA 105 - H ILE 83 far 0 68 0 - 7.8-9.4 HB2 TYR 70 - H ILE 83 far 0 95 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 6902 from nnoeabs.peaks (7.33, 7.90, 117.55 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + H ILE 83 OK 100 100 100 100 3.8-4.5 6882=100, 6881/6897=89...(19) H ARG 109 - H ILE 83 far 0 93 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 6903 from nnoeabs.peaks (4.02, 7.90, 117.55 ppm; 5.93 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 81 + H ILE 83 OK 100 100 100 100 4.0-4.9 6919/3.2=97...(17) HB3 SER 138 - H ILE 83 far 0 73 0 - 8.5-11.6 HA MET 113 - H ILE 83 far 0 76 0 - 8.8-11.3 HA LEU 69 - H ILE 83 far 0 73 0 - 8.9-10.9 HB2 SER 138 - H ILE 83 far 0 73 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 6904 from nnoeabs.peaks (7.63, 7.90, 117.55 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H ILE 83 OK 100 100 100 100 2.8-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 6905 from nnoeabs.peaks (2.98, 7.90, 117.55 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H ILE 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6906 from nnoeabs.peaks (1.37, 7.90, 117.55 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 82 + H ILE 83 OK 100 100 100 100 2.3-2.9 2.1/6907=65, 2.1/6908=56...(27) HB2 ARG 109 - H ILE 83 poor 20 98 20 - 4.3-7.1 HD3 LYS 76 - H ILE 83 far 0 71 0 - 6.3-9.3 HG2 LYS 86 - H ILE 83 far 0 85 0 - 6.7-7.9 HG LEU 132 - H ILE 83 far 0 99 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (-1.12, 7.90, 117.55 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + H ILE 83 OK 100 100 100 100 2.7-3.8 2490=74, 2.1/6906=72...(26) Violated in 2 structures by 0.00 A. Peak 6908 from nnoeabs.peaks (0.42, 7.90, 117.55 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + H ILE 83 OK 100 100 100 100 3.5-4.1 2496=93, 2.1/6906=82...(33) QD2 LEU 132 - H ILE 83 far 4 73 5 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 6909 from nnoeabs.peaks (3.67, 7.90, 117.55 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + H ILE 83 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6910 from nnoeabs.peaks (1.75, 7.90, 117.55 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 83 + H ILE 83 OK 100 100 100 100 2.3-2.6 2.1/6911=62, 4.0=57...(40) HB2 GLU 81 - H ILE 83 poor 19 93 20 - 4.6-5.7 HB3 GLU 81 - H ILE 83 poor 14 68 20 - 4.5-6.3 HG LEU 95 - H ILE 83 far 0 99 0 - 9.1-15.2 HG3 ARG 140 - H ILE 83 far 0 95 0 - 9.6-13.3 HB3 ARG 144 - H ILE 83 far 0 76 0 - 9.8-22.4 Violated in 0 structures by 0.00 A. Peak 6911 from nnoeabs.peaks (0.85, 7.90, 117.55 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 83 + H ILE 83 OK 100 100 100 100 3.7-3.8 2.1/6910=69, 3.9=66...(34) QG2 ILE 136 - H ILE 83 far 0 65 0 - 6.6-9.7 QD1 LEU 64 - H ILE 83 far 0 100 0 - 8.7-12.5 QD1 LEU 97 - H ILE 83 far 0 71 0 - 9.8-12.8 Violated in 20 structures by 0.32 A. Peak 6912 from nnoeabs.peaks (1.30, 7.90, 117.55 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + H ILE 83 OK 100 100 100 100 2.3-4.1 1.8/6913=79, 2.1/6914=76...(35) HG2 LYS 85 + H ILE 83 OK 33 90 50 73 4.6-6.8 6926/3.2=23...(9) HG LEU 79 + H ILE 83 OK 22 100 25 88 4.4-7.5 2542/6914=28...(16) HG LEU 87 - H ILE 83 far 0 100 0 - 5.3-8.1 Violated in 4 structures by 0.02 A. Peak 6913 from nnoeabs.peaks (1.91, 7.90, 117.55 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + H ILE 83 OK 100 100 100 100 2.9-3.6 2.1/6914=69, 3.0/6910=59...(36) HB3 LEU 132 - H ILE 83 far 0 97 0 - 7.0-9.4 HB2 LYS 86 - H ILE 83 far 0 100 0 - 7.1-8.1 HB ILE 136 - H ILE 83 far 0 100 0 - 7.8-11.0 HB2 PRO 118 - H ILE 83 far 0 99 0 - 9.5-15.9 HB3 LEU 69 - H ILE 83 far 0 98 0 - 9.5-11.6 Violated in 1 structures by 0.00 A. Peak 6914 from nnoeabs.peaks (0.67, 7.90, 117.55 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + H ILE 83 OK 100 100 100 100 1.6-3.8 2538=85, 2.1/6913=64...(36) HB3 LEU 116 - H ILE 83 far 0 100 0 - 9.8-14.4 Violated in 1 structures by 0.02 A. Peak 6915 from nnoeabs.peaks (8.89, 7.90, 117.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + H ILE 83 OK 100 100 100 100 2.5-2.8 3.2=100 H MET 113 - H ILE 83 far 0 76 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 6917 from nnoeabs.peaks (8.89, 8.89, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + H ASN 84 OK 100 100 - 100 Peak 6918 from nnoeabs.peaks (3.13, 8.89, 119.41 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 80 + H ASN 84 OK 100 100 100 100 3.9-4.8 2412/6924=62...(18) HD2 ARG 145 - H ASN 84 far 4 85 5 - 5.0-24.5 HD3 ARG 145 - H ASN 84 far 0 87 0 - 6.2-25.2 HD2 ARG 109 - H ASN 84 far 0 78 0 - 6.2-9.6 HA LEU 79 - H ASN 84 far 0 97 0 - 6.3-7.3 HA ALA 105 - H ASN 84 far 0 68 0 - 9.1-10.9 Violated in 17 structures by 0.34 A. Peak 6919 from nnoeabs.peaks (4.02, 8.89, 119.41 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + H ASN 84 OK 100 100 100 100 3.2-3.6 2438=71, 2439/6930=50...(17) HB3 SER 138 - H ASN 84 far 0 73 0 - 6.8-11.2 HB2 SER 138 - H ASN 84 far 0 73 0 - 7.2-12.3 Violated in 0 structures by 0.00 A. Peak 6920 from nnoeabs.peaks (7.63, 8.89, 119.41 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + H ASN 84 OK 100 100 100 100 3.9-4.4 6898=91, 6897/3.2=80...(20) Violated in 0 structures by 0.00 A. Peak 6921 from nnoeabs.peaks (2.98, 8.89, 119.41 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 82 + H ASN 84 OK 100 100 100 100 3.9-4.6 6949/3.1=81, 2.9/6920=77...(17) Violated in 0 structures by 0.00 A. Peak 6922 from nnoeabs.peaks (7.90, 8.89, 119.41 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + H ASN 84 OK 100 100 100 100 2.5-2.8 3.2=100 HD22 ASN 139 - H ASN 84 far 10 100 10 - 4.1-11.2 H ASN 139 - H ASN 84 far 0 65 0 - 6.8-12.4 Violated in 0 structures by 0.00 A. Peak 6923 from nnoeabs.peaks (3.67, 8.89, 119.41 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + H ASN 84 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (1.75, 8.89, 119.41 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 83 + H ASN 84 OK 100 100 100 100 2.5-3.0 2.1/6925=63, 2513=58...(26) HB3 GLU 81 - H ASN 84 far 0 68 0 - 5.1-5.7 HB2 GLU 81 - H ASN 84 far 0 93 0 - 5.2-5.8 HB3 ARG 144 - H ASN 84 far 0 76 0 - 8.4-22.9 HG3 ARG 140 - H ASN 84 far 0 95 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (0.85, 8.89, 119.41 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + H ASN 84 OK 100 100 100 100 3.0-3.7 2521=77, 2.1/6924=64...(23) QG2 ILE 136 - H ASN 84 far 0 65 0 - 7.3-10.4 Violated in 17 structures by 0.17 A. Peak 6926 from nnoeabs.peaks (1.30, 8.89, 119.41 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + H ASN 84 OK 100 100 100 100 4.3-5.4 2.1/6928=76, 3.0/6924=74...(24) HG2 LYS 85 + H ASN 84 OK 85 90 95 99 3.5-6.4 6961/3.1=58, ~6962=43...(22) HG LEU 87 - H ASN 84 far 0 100 0 - 5.7-8.7 HG LEU 79 - H ASN 84 far 0 100 0 - 6.3-9.2 Violated in 11 structures by 0.17 A. Peak 6927 from nnoeabs.peaks (1.91, 8.89, 119.41 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + H ASN 84 OK 100 100 100 100 4.7-5.1 2.1/6928=82, 3.0/6924=80...(25) HB2 LYS 86 - H ASN 84 far 0 100 0 - 7.0-7.6 HB3 LEU 132 - H ASN 84 far 0 97 0 - 7.8-10.1 HB ILE 136 - H ASN 84 far 0 100 0 - 8.1-11.8 Violated in 20 structures by 0.67 A. Peak 6928 from nnoeabs.peaks (0.67, 8.89, 119.41 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + H ASN 84 OK 100 100 100 100 3.6-4.7 2541/6925=73...(24) Violated in 13 structures by 0.14 A. Peak 6929 from nnoeabs.peaks (4.43, 8.89, 119.41 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + H ASN 84 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6930 from nnoeabs.peaks (2.71, 8.89, 119.41 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.95: * HB2 ASN 84 + H ASN 84 OK 95 100 100 95 2.1-3.3 2554=59, 6944/6933=35...(11) HB2 ASP 137 - H ASN 84 far 0 83 0 - 9.8-13.9 Violated in 6 structures by 0.02 A. Peak 6931 from nnoeabs.peaks (2.78, 8.89, 119.41 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ASN 84 + H ASN 84 OK 98 100 100 98 2.1-3.6 1.8/2554=51, 4.0=49...(17) HE3 LYS 76 - H ASN 84 far 0 85 0 - 5.1-10.2 HB3 ASN 139 - H ASN 84 far 0 76 0 - 5.7-13.4 HE2 LYS 76 - H ASN 84 far 0 76 0 - 6.5-10.4 Violated in 11 structures by 0.18 A. Peak 6932 from nnoeabs.peaks (6.64, 8.89, 119.41 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + H ASN 84 OK 100 100 100 100 3.2-5.0 6936=100, 1.7/6933=90...(8) Violated in 13 structures by 0.20 A. Peak 6933 from nnoeabs.peaks (7.43, 8.89, 119.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + H ASN 84 OK 100 100 100 100 2.5-4.0 6942=69, 1.7/6936=69...(10) Violated in 1 structures by 0.00 A. Peak 6934 from nnoeabs.peaks (8.56, 8.89, 119.41 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + H ASN 84 OK 100 100 100 100 2.2-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 6935 from nnoeabs.peaks (6.64, 6.64, 110.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HD21 ASN 84 OK 100 100 - 100 Peak 6936 from nnoeabs.peaks (8.89, 6.64, 110.66 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.2-5.0 6932=84, 6933/1.7=83...(8) Violated in 17 structures by 0.39 A. Peak 6937 from nnoeabs.peaks (4.43, 6.64, 110.66 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.3-4.7 4.5=100 HA ASP 137 - HD21 ASN 84 far 0 60 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 6938 from nnoeabs.peaks (2.71, 6.64, 110.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.5-4.1 3.5=97, 1.8/6939=73...(9) HB2 ASP 137 - HD21 ASN 84 far 0 83 0 - 6.2-11.6 Violated in 15 structures by 0.40 A. Peak 6939 from nnoeabs.peaks (2.78, 6.64, 110.66 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.5-4.1 3.5=94, 6945/1.7=72...(8) HB3 ASN 139 - HD21 ASN 84 far 0 76 0 - 5.6-12.6 HE3 LYS 76 - HD21 ASN 84 far 0 85 0 - 7.7-14.9 HB2 ASN 128 - HD21 ASN 84 far 0 90 0 - 8.5-13.9 HE2 LYS 76 - HD21 ASN 84 far 0 76 0 - 9.4-15.2 Violated in 20 structures by 0.26 A. Peak 6940 from nnoeabs.peaks (7.43, 6.64, 110.66 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HD21 ASN 84 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6941 from nnoeabs.peaks (7.43, 7.43, 110.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 84 + HD22 ASN 84 OK 100 100 - 100 Peak 6942 from nnoeabs.peaks (8.89, 7.43, 110.66 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.5-4.0 6933=100, 6936/1.7=84...(10) Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (4.43, 7.43, 110.66 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HD22 ASN 84 OK 100 100 100 100 1.8-4.4 4.5=100 HA ASP 137 - HD22 ASN 84 far 0 60 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (2.71, 7.43, 110.66 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.2-3.6 3.5=96, 1.8/6945=73...(10) HB2 ASP 137 - HD22 ASN 84 far 0 83 0 - 7.4-11.7 Violated in 12 structures by 0.04 A. Peak 6945 from nnoeabs.peaks (2.78, 7.43, 110.66 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 84 + HD22 ASN 84 OK 100 100 100 100 2.3-3.5 3.5=93, 6939/1.7=72...(10) HB3 ASN 139 - HD22 ASN 84 far 4 76 5 - 4.9-12.2 HE3 LYS 76 - HD22 ASN 84 far 0 85 0 - 7.2-13.5 HE2 LYS 76 - HD22 ASN 84 far 0 76 0 - 8.7-13.7 HB2 ASN 128 - HD22 ASN 84 far 0 90 0 - 8.9-14.3 Violated in 3 structures by 0.01 A. Peak 6946 from nnoeabs.peaks (6.64, 7.43, 110.66 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + HD22 ASN 84 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6947 from nnoeabs.peaks (8.56, 8.56, 116.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H LYS 85 + H LYS 85 OK 100 100 - 100 H ASP 40 + H ASP 40 OK 76 76 - 100 H CYS 121 + H CYS 121 OK 28 28 - 100 Peak 6948 from nnoeabs.peaks (4.02, 8.56, 116.66 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 81 + H LYS 85 OK 99 100 100 99 3.8-4.6 6919/3.1=63, 756=43...(12) HA GLU 37 + H ASP 40 OK 82 84 100 97 3.6-4.5 756=50, 757/3.3=45...(16) HA GLU 122 - H CYS 121 poor 18 23 100 81 4.8-5.4 3.6/7521=28, ~7514=27...(7) HA MET 113 - H CYS 121 far 0 23 0 - 5.7-10.0 HA LYS 123 - H CYS 121 far 0 37 0 - 6.5-7.2 HB2 SER 138 - H LYS 85 far 0 73 0 - 8.1-13.7 HB3 SER 138 - H LYS 85 far 0 73 0 - 8.2-12.7 HA GLN 25 - H ASP 40 far 0 61 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 6949 from nnoeabs.peaks (2.98, 8.56, 116.66 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 82 + H LYS 85 OK 100 100 100 100 3.1-3.6 2.4/9982=49, 6921/3.1=44...(21) HB3 TYR 27 - H ASP 40 far 7 75 10 - 4.0-11.8 HB3 ASN 128 - H CYS 121 far 0 37 0 - 6.5-9.3 HA VAL 71 - H CYS 121 far 0 34 0 - 7.9-10.3 HB3 HIS 14 - H ASP 40 far 0 80 0 - 9.2-24.2 HB2 ASP 30 - H ASP 40 far 0 83 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (7.90, 8.56, 116.66 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.99: * H ILE 83 + H LYS 85 OK 99 100 100 99 3.6-4.2 3.6/6949=66...(14) H PHE 38 + H ASP 40 OK 47 48 100 97 3.7-4.4 4.3/6269=57, 6250=38...(23) HD22 ASN 139 - H LYS 85 far 5 100 5 - 6.0-12.8 H ASN 139 - H LYS 85 far 0 65 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 6952 from nnoeabs.peaks (8.89, 8.56, 116.66 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 84 + H LYS 85 OK 100 100 100 100 2.2-2.6 3.1=100 H MET 113 - H CYS 121 far 0 23 0 - 7.8-12.4 H LYS 34 - H ASP 40 far 0 82 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (4.43, 8.56, 116.66 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 84 + H LYS 85 OK 100 100 100 100 3.4-3.5 3.6=100 HA ASP 40 + H ASP 40 OK 79 79 100 100 2.7-2.9 2.9=100 HA ASP 41 - H ASP 40 poor 18 50 40 88 5.3-5.6 2.9/6293=62, 3.6/6305=29...(11) HA PRO 33 - H ASP 40 far 0 57 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (2.71, 8.56, 116.66 ppm; 3.44 A): 3 out of 14 assignments used, quality = 0.97: * HB2 ASN 84 + H LYS 85 OK 94 100 100 94 3.0-3.6 6930/3.1=55, 2560=45...(11) HB3 CYS 121 + H CYS 121 OK 32 36 100 89 2.1-3.7 4.1=60, 4056/3.1=36...(8) HB3 GLU 120 + H CYS 121 OK 26 34 100 76 2.7-3.9 4.6=42, 7511/3.1=17...(14) HB2 PHE 38 - H ASP 40 poor 19 75 25 - 4.7-6.3 HB2 PHE 43 - H ASP 40 far 7 44 15 - 4.7-7.0 HB3 TYR 70 - H CYS 121 far 0 32 0 - 5.5-10.1 HB2 PHE 38 - H CYS 121 far 0 32 0 - 7.3-16.1 HB3 MET 46 - H ASP 40 far 0 82 0 - 7.9-11.2 HB2 ASP 32 - H ASP 40 far 0 59 0 - 7.9-11.7 HB3 MET 46 - H CYS 121 far 0 36 0 - 8.1-14.1 HB3 TYR 115 - H ASP 40 far 0 52 0 - 8.2-10.9 HB3 TYR 70 - H ASP 40 far 0 75 0 - 8.6-14.2 HB3 TYR 115 - H CYS 121 far 0 21 0 - 9.0-13.1 HB3 GLU 120 - H ASP 40 far 0 78 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 6955 from nnoeabs.peaks (2.78, 8.56, 116.66 ppm; 3.35 A): 3 out of 12 assignments used, quality = 0.98: * HB3 ASN 84 + H LYS 85 OK 96 100 100 96 3.4-4.4 6931/3.1=53, 1.8/2560=41...(12) HB3 ASP 40 + H ASP 40 OK 48 48 100 100 2.2-3.4 3.3=100 HB2 ASP 41 + H ASP 40 OK 21 79 45 60 4.7-6.3 3.8/6293=36, 4.5/6305=18...(9) HE3 LYS 76 - H LYS 85 far 13 85 15 - 4.5-8.6 HB3 TYR 119 - H CYS 121 far 2 37 5 - 4.8-6.1 HB3 ASP 41 - H ASP 40 far 0 67 0 - 5.1-6.5 HE2 LYS 76 - H LYS 85 far 0 76 0 - 5.4-9.2 HB2 ASN 128 - H CYS 121 far 0 29 0 - 6.5-9.0 HB3 ASN 139 - H LYS 85 far 0 76 0 - 7.1-14.6 HB3 TYR 119 - H ASP 40 far 0 84 0 - 8.4-12.1 HE2 LYS 114 - H CYS 121 far 0 24 0 - 9.3-16.9 HB3 ASP 41 - H CYS 121 far 0 28 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 6958 from nnoeabs.peaks (4.22, 8.56, 116.66 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 85 + H LYS 85 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 43 - H ASP 40 far 0 50 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 6959 from nnoeabs.peaks (1.70, 8.56, 116.66 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + H LYS 85 OK 100 100 100 100 3.5-3.8 1.8/6960=60, 2581=57...(28) HD2 LYS 86 + H LYS 85 OK 86 100 100 86 3.8-4.5 8853/3.6=29...(14) HB3 GLU 81 - H LYS 85 far 0 65 0 - 5.0-6.4 HG LEU 26 - H ASP 40 far 0 77 0 - 5.7-9.5 HG LEU 66 - H ASP 40 far 0 55 0 - 6.1-10.0 HB3 ARG 109 - H LYS 85 far 0 78 0 - 7.5-10.7 HG3 ARG 89 - H LYS 85 far 0 71 0 - 9.7-12.9 Violated in 20 structures by 0.24 A. Peak 6960 from nnoeabs.peaks (1.86, 8.56, 116.66 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 85 OK 100 100 100 100 2.5-3.3 3.9=62, 1.8/2581=57...(26) HB2 LYS 36 - H ASP 40 poor 9 77 30 38 4.2-6.6 10790/2.9=13, 3.0/6272=6...(11) HB3 LEU 126 - H CYS 121 far 0 25 0 - 5.3-7.9 HB3 LYS 76 - H LYS 85 far 0 100 0 - 6.0-10.4 HB3 GLU 28 - H ASP 40 far 0 82 0 - 7.5-14.3 HB2 ARG 144 - H LYS 85 far 0 97 0 - 8.1-26.0 HG LEU 69 - H CYS 121 far 0 37 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 6961 from nnoeabs.peaks (1.32, 8.56, 116.66 ppm; 3.18 A): 1 out of 9 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 85 OK 100 100 100 100 2.1-3.9 2604=72, 1.8/6962=66...(41) HG LEU 87 - H LYS 85 far 12 83 15 - 3.6-6.8 HG LEU 79 - H CYS 121 far 0 32 0 - 4.8-9.2 HG12 ILE 83 - H LYS 85 far 0 90 0 - 5.9-7.1 HD3 LYS 76 - H LYS 85 far 0 73 0 - 6.7-9.8 HG LEU 79 - H LYS 85 far 0 95 0 - 7.9-11.1 HG3 LYS 24 - H ASP 40 far 0 68 0 - 8.8-17.9 HG12 ILE 83 - H CYS 121 far 0 29 0 - 9.5-13.9 HB3 ARG 49 - H CYS 121 far 0 24 0 - 9.5-14.0 Violated in 3 structures by 0.06 A. Peak 6962 from nnoeabs.peaks (1.52, 8.56, 116.66 ppm; 3.27 A): 1 out of 12 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 85 OK 100 100 100 100 1.6-3.4 1.8/6961=73, 2615=66...(45) HB2 GLU 122 - H CYS 121 poor 7 33 20 - 3.9-6.3 QB ALA 135 - H LYS 85 far 0 100 0 - 5.0-6.7 HB2 LYS 123 - H CYS 121 far 0 36 0 - 5.0-8.4 HD2 LYS 76 - H LYS 85 far 0 97 0 - 6.4-9.7 HG3 LYS 76 - H LYS 85 far 0 99 0 - 6.8-9.1 HB2 LYS 123 - H ASP 40 far 0 83 0 - 8.0-13.3 HG2 LYS 34 - H ASP 40 far 0 61 0 - 8.5-11.4 HG2 ARG 55 - H ASP 40 far 0 55 0 - 8.7-17.6 QB ALA 135 - H CYS 121 far 0 37 0 - 9.1-12.7 HB2 LEU 29 - H ASP 40 far 0 83 0 - 9.7-14.8 HG3 ARG 55 - H ASP 40 far 0 50 0 - 9.9-18.6 Violated in 1 structures by 0.01 A. Peak 6963 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 4.05 A): 2 out of 17 assignments used, quality = 1.00: * HD2 LYS 85 + H LYS 85 OK 100 100 100 100 3.5-5.1 3.0/6961=76, 3.0/6962=74...(43) HD3 LYS 85 + H LYS 85 OK 94 99 95 100 3.8-5.7 3.0/6961=76, 3.0/6962=74...(43) HG3 LYS 36 - H ASP 40 poor 13 48 60 46 4.0-7.3 ~10790=11, 3.8/6272=10...(14) HB3 LEU 79 - H CYS 121 poor 11 28 40 - 4.2-7.8 HB2 LEU 66 - H ASP 40 far 4 83 5 - 5.5-9.4 HB2 LEU 126 - H CYS 121 far 4 37 10 - 4.8-7.9 HG3 ARG 124 - H CYS 121 far 2 34 5 - 2.6-7.8 HG2 ARG 109 - H LYS 85 far 0 100 0 - 6.6-10.6 HG3 ARG 109 - H LYS 85 far 0 96 0 - 6.9-10.7 HG3 ARG 145 - H LYS 85 far 0 100 0 - 6.9-24.6 HG2 ARG 145 - H LYS 85 far 0 100 0 - 7.1-24.6 HG2 ARG 55 - H ASP 40 far 0 57 0 - 8.7-17.6 HB3 LEU 79 - H LYS 85 far 0 89 0 - 8.9-10.2 HB2 LEU 79 - H LYS 85 far 0 60 0 - 9.5-10.6 HB2 LEU 66 - H CYS 121 far 0 36 0 - 9.8-13.9 HG3 ARG 55 - H ASP 40 far 0 61 0 - 9.9-18.6 HG3 ARG 124 - H ASP 40 far 0 78 0 - 10.0-16.4 Violated in 5 structures by 0.08 A. Peak 6964 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 3.99 A): 2 out of 17 assignments used, quality = 1.00: HD2 LYS 85 + H LYS 85 OK 99 99 100 100 3.5-5.1 3.0/6961=74, 3.0/6962=73...(43) * HD3 LYS 85 + H LYS 85 OK 95 100 95 100 3.8-5.7 3.0/6961=74, 3.0/6962=73...(43) HG3 LYS 36 - H ASP 40 poor 18 65 60 47 4.0-7.3 ~10790=10, 3.8/6272=9...(14) HB3 LEU 79 - H CYS 121 poor 8 21 40 - 4.2-7.8 HB2 LEU 79 - H CYS 121 poor 7 25 30 - 3.8-7.4 HB2 LEU 126 - H CYS 121 far 4 36 10 - 4.8-7.9 HG3 ARG 124 - H CYS 121 far 2 37 5 - 2.6-7.8 HB2 LEU 66 - H ASP 40 far 0 83 0 - 5.5-9.4 HG2 ARG 109 - H LYS 85 far 0 96 0 - 6.6-10.6 HG3 ARG 109 - H LYS 85 far 0 100 0 - 6.9-10.7 HG3 ARG 145 - H LYS 85 far 0 99 0 - 6.9-24.6 HG2 ARG 145 - H LYS 85 far 0 99 0 - 7.1-24.6 HB3 LEU 79 - H LYS 85 far 0 71 0 - 8.9-10.2 HB2 LEU 79 - H LYS 85 far 0 81 0 - 9.5-10.6 HB2 LEU 66 - H CYS 121 far 0 36 0 - 9.8-13.9 HG3 ARG 55 - H ASP 40 far 0 44 0 - 9.9-18.6 HG3 ARG 124 - H ASP 40 far 0 84 0 - 10.0-16.4 Violated in 6 structures by 0.09 A. Peak 6967 from nnoeabs.peaks (7.55, 8.56, 116.66 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + H LYS 85 OK 100 100 100 100 1.9-2.2 6969=97, 6973/6961=33...(19) H TRP 88 - H LYS 85 far 0 87 0 - 5.5-6.4 H ILE 91 - H LYS 85 far 0 71 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 6968 from nnoeabs.peaks (7.55, 7.55, 117.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 86 + H LYS 86 OK 100 100 - 100 Peak 6969 from nnoeabs.peaks (8.56, 7.55, 117.50 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 85 + H LYS 86 OK 100 100 100 100 1.9-2.2 6967=100, 6961/6973=34...(19) Violated in 0 structures by 0.00 A. Peak 6970 from nnoeabs.peaks (4.22, 7.55, 117.50 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + H LYS 86 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6971 from nnoeabs.peaks (1.70, 7.55, 117.50 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 86 + H LYS 86 OK 100 100 100 100 2.4-2.8 1.8/2736=77, 3.0/6982=75...(29) * HB2 LYS 85 + H LYS 86 OK 100 100 100 100 4.0-4.5 1.8/6972=78, 4.6=68...(17) HB3 ARG 109 - H LYS 86 far 0 78 0 - 6.2-9.4 HB3 GLU 81 - H LYS 86 far 0 65 0 - 6.3-8.4 HG3 ARG 89 - H LYS 86 far 0 71 0 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 6972 from nnoeabs.peaks (1.86, 7.55, 117.50 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 86 OK 100 100 100 100 2.8-4.1 6960/6967=66, 4.6=65...(15) HB3 LYS 76 - H LYS 86 far 0 100 0 - 6.8-10.3 HB2 ARG 144 - H LYS 86 far 0 97 0 - 7.8-25.8 Violated in 1 structures by 0.00 A. Peak 6973 from nnoeabs.peaks (1.32, 7.55, 117.50 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 86 OK 100 100 100 100 3.6-4.8 1.8/6974=74...(16) HG LEU 87 - H LYS 86 poor 17 83 20 - 3.4-6.7 HG12 ILE 83 - H LYS 86 far 0 90 0 - 6.1-7.1 HD3 LYS 76 - H LYS 86 far 0 73 0 - 7.1-10.1 HG LEU 79 - H LYS 86 far 0 95 0 - 8.5-12.0 Violated in 18 structures by 0.47 A. Peak 6974 from nnoeabs.peaks (1.52, 7.55, 117.50 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 86 OK 100 100 100 100 3.0-4.1 1.8/6973=73...(19) QB ALA 135 - H LYS 86 far 0 100 0 - 5.6-7.2 HD2 LYS 76 - H LYS 86 far 0 97 0 - 6.8-10.0 HG3 LYS 76 - H LYS 86 far 0 99 0 - 6.9-9.4 Violated in 6 structures by 0.07 A. Peak 6977 from nnoeabs.peaks (2.95, 7.55, 117.50 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 85 + H LYS 86 OK 100 100 100 100 5.2-7.1 3.5/6974=100...(13) HE3 LYS 85 + H LYS 86 OK 100 100 100 100 4.6-6.7 3.5/6974=100...(13) HB2 PHE 106 - H LYS 86 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 6978 from nnoeabs.peaks (2.94, 7.55, 117.50 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 85 + H LYS 86 OK 100 100 100 100 4.6-6.7 3.5/6974=100...(13) HE2 LYS 85 + H LYS 86 OK 100 100 100 100 5.2-7.1 3.5/6974=100...(13) HB2 PHE 106 - H LYS 86 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 6979 from nnoeabs.peaks (3.93, 7.55, 117.50 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 86 + H LYS 86 OK 99 100 100 99 2.3-2.3 3.0=84, 6991/6988=35...(16) HA PHE 106 - H LYS 86 far 0 68 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 6980 from nnoeabs.peaks (1.92, 7.55, 117.50 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + H LYS 86 OK 100 100 100 100 3.8-4.1 1.8/6981=71, 4.0=71...(27) HG13 ILE 83 - H LYS 86 far 0 100 0 - 5.2-5.9 HB3 ARG 89 - H LYS 86 far 0 90 0 - 7.7-10.5 HB2 ARG 89 - H LYS 86 far 0 89 0 - 7.9-9.2 HB ILE 136 - H LYS 86 far 0 100 0 - 9.9-14.0 Violated in 20 structures by 0.39 A. Peak 6981 from nnoeabs.peaks (2.18, 7.55, 117.50 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + H LYS 86 OK 100 100 100 100 3.6-3.9 1.8/6980=75, 4.0=74...(29) Violated in 20 structures by 0.14 A. Peak 6982 from nnoeabs.peaks (1.39, 7.55, 117.50 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + H LYS 86 OK 100 100 100 100 2.7-4.4 1.8/6983=64, 2703=62...(27) HB VAL 82 - H LYS 86 far 4 85 5 - 4.5-5.8 HB2 ARG 109 - H LYS 86 far 0 97 0 - 5.8-8.6 Violated in 10 structures by 0.11 A. Peak 6983 from nnoeabs.peaks (1.47, 7.55, 117.50 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + H LYS 86 OK 100 100 100 100 3.4-4.5 2714=80, 1.8/6982=77...(21) HB2 LYS 76 - H LYS 86 far 0 97 0 - 7.0-9.1 Violated in 19 structures by 0.82 A. Peak 6984 from nnoeabs.peaks (1.70, 7.55, 117.50 ppm; 4.09 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + H LYS 86 OK 100 100 100 100 2.4-2.8 1.8/2736=77, 3.0/6982=75...(29) HB2 LYS 85 + H LYS 86 OK 100 100 100 100 4.0-4.5 1.8/6972=78, 4.6=68...(17) HB3 ARG 109 - H LYS 86 far 0 81 0 - 6.2-9.4 HB3 GLU 81 - H LYS 86 far 0 68 0 - 6.3-8.4 HB3 ARG 144 - H LYS 86 far 0 60 0 - 7.3-24.6 HG3 ARG 89 - H LYS 86 far 0 73 0 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 6985 from nnoeabs.peaks (1.80, 7.55, 117.50 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 86 + H LYS 86 OK 100 100 100 100 2.0-4.4 2736=100, 3.0/6982=80...(27) HB3 ARG 145 - H LYS 86 far 0 98 0 - 6.6-24.1 HB VAL 80 - H LYS 86 far 0 89 0 - 8.8-9.9 Violated in 2 structures by 0.01 A. Peak 6986 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.13 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 86 + H LYS 86 OK 100 100 100 100 3.8-5.0 3.0/2736=86, 3.9/6982=84...(27) HE3 LYS 86 + H LYS 86 OK 100 100 100 100 4.0-5.1 3.0/2736=86, 3.9/6982=84...(26) HB3 TRP 88 + H LYS 86 OK 27 100 50 54 5.3-7.6 2678/6979=20...(7) HA2 GLY 78 - H LYS 86 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 6987 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.78 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 86 + H LYS 86 OK 100 100 100 100 4.0-5.1 3.0/2736=95, 3.9/6982=94...(26) HE2 LYS 86 + H LYS 86 OK 100 100 100 100 3.8-5.0 3.0/2736=95, 3.9/6982=94...(27) HB3 TRP 88 + H LYS 86 OK 47 100 75 63 5.3-7.6 2678/6979=24...(7) HA2 GLY 78 - H LYS 86 far 0 89 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 6988 from nnoeabs.peaks (8.12, 7.55, 117.50 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + H LYS 86 OK 100 100 100 100 2.5-3.2 6990=54, 6991/6979=54...(22) H SER 138 - H LYS 86 far 0 68 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 6989 from nnoeabs.peaks (8.12, 8.12, 116.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 6990 from nnoeabs.peaks (7.55, 8.12, 116.88 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 86 + H LEU 87 OK 100 100 100 100 2.5-3.2 6988=91, 6979/6991=51...(22) H TRP 88 + H LEU 87 OK 85 87 100 98 2.1-2.9 7008=72, 7009/3.0=35...(16) H ILE 91 - H LEU 87 far 0 71 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 6991 from nnoeabs.peaks (3.93, 8.12, 116.88 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 86 + H LEU 87 OK 99 100 100 99 2.5-3.4 3.6=69, 6979/6988=52...(18) HA PHE 106 - H LEU 87 far 0 68 0 - 8.0-11.0 Violated in 6 structures by 0.03 A. Peak 6992 from nnoeabs.peaks (1.92, 8.12, 116.88 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LEU 87 OK 100 100 100 100 4.4-4.6 3.0/6991=72...(16) HB2 ARG 89 - H LEU 87 far 0 89 0 - 5.9-6.9 HB3 ARG 89 - H LEU 87 far 0 90 0 - 6.1-8.1 HG13 ILE 83 - H LEU 87 far 0 100 0 - 6.1-7.7 Violated in 20 structures by 0.58 A. Peak 6993 from nnoeabs.peaks (2.18, 8.12, 116.88 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + H LEU 87 OK 100 100 100 100 3.3-4.4 1.8/6992=90, 4.6=89...(18) HG2 GLU 75 - H LEU 87 far 0 89 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 6994 from nnoeabs.peaks (1.39, 8.12, 116.88 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.93: * HG2 LYS 86 + H LEU 87 OK 89 100 90 99 4.0-6.0 6982/6988=61...(16) HB VAL 82 + H LEU 87 OK 30 85 35 100 4.4-6.2 2.1/8877=79, 2.1/8876=64...(12) HB2 ARG 109 - H LEU 87 far 0 97 0 - 7.1-10.4 HG3 LYS 93 - H LEU 87 far 0 73 0 - 9.6-14.8 Violated in 20 structures by 0.56 A. Peak 6995 from nnoeabs.peaks (1.47, 8.12, 116.88 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.30: * HG3 LYS 86 + H LEU 87 OK 30 100 30 100 5.3-6.0 6983/6988=68...(13) HB2 LYS 76 - H LEU 87 poor 19 97 25 78 5.4-6.9 8655/8876=38...(7) Violated in 20 structures by 1.57 A. Peak 6996 from nnoeabs.peaks (1.70, 8.12, 116.88 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 86 + H LEU 87 OK 100 100 100 100 4.3-4.9 2727/6992=57...(17) HB2 LYS 85 + H LEU 87 OK 92 100 95 97 3.5-5.4 1.8/11673=50...(12) HB3 GLU 81 - H LEU 87 far 0 68 0 - 5.8-9.0 HG3 ARG 89 - H LEU 87 far 0 73 0 - 6.5-9.1 HB3 ARG 109 - H LEU 87 far 0 81 0 - 7.6-10.9 HB3 LEU 95 - H LEU 87 far 0 100 0 - 9.0-16.1 HB3 ARG 144 - H LEU 87 far 0 60 0 - 9.3-26.7 Violated in 7 structures by 0.07 A. Peak 6998 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 86 + H LEU 87 OK 100 100 100 100 6.2-7.1 3.0/11563=95...(11) HE3 LYS 86 + H LEU 87 OK 100 100 100 100 6.2-7.3 3.0/11563=95...(11) HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.5-6.5 7017/7008=100...(10) HA2 GLY 78 - H LEU 87 far 0 90 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6999 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 86 + H LEU 87 OK 100 100 100 100 6.2-7.3 3.0/11563=95...(11) HE2 LYS 86 + H LEU 87 OK 100 100 100 100 6.2-7.1 3.0/11563=95...(11) HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.5-6.5 4.0/7008=100...(10) HA2 GLY 78 - H LEU 87 far 0 89 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 7000 from nnoeabs.peaks (4.64, 8.12, 116.88 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + H LEU 87 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7001 from nnoeabs.peaks (1.61, 8.12, 116.88 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + H LEU 87 OK 100 100 100 100 2.1-3.8 1.8/7002=79, 4.0=72...(25) HG LEU 108 - H LEU 87 far 0 99 0 - 7.3-10.8 HB2 LEU 79 - H LEU 87 far 0 83 0 - 9.4-12.0 Violated in 1 structures by 0.01 A. Peak 7002 from nnoeabs.peaks (1.23, 8.12, 116.88 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 87 + H LEU 87 OK 100 100 100 100 3.2-3.8 1.8/7001=64, 4.0=58...(22) QG2 THR 99 - H LEU 87 far 0 68 0 - 9.6-15.5 Violated in 18 structures by 0.24 A. Peak 7003 from nnoeabs.peaks (1.30, 8.12, 116.88 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 87 + H LEU 87 OK 100 100 100 100 1.9-4.2 2.1/2801=59, 3.0/7002=50...(19) HG2 LYS 85 + H LEU 87 OK 46 83 65 85 2.2-6.7 3.0/11673=28...(11) HG12 ILE 83 - H LEU 87 far 0 100 0 - 7.4-9.0 QB ALA 104 - H LEU 87 far 0 83 0 - 7.9-9.7 HG LEU 79 - H LEU 87 far 0 99 0 - 8.8-12.3 Violated in 13 structures by 0.23 A. Peak 7004 from nnoeabs.peaks (0.71, 8.12, 116.88 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.0-4.4 2801=92, 2802/3.0=68...(30) QD1 LEU 87 + H LEU 87 OK 100 100 100 100 1.8-3.9 2.1/2801=64, 2809=63...(30) QD2 LEU 108 - H LEU 87 far 0 81 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 7005 from nnoeabs.peaks (0.71, 8.12, 116.88 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.0-4.4 2801=92, 2802/3.0=68...(30) * QD1 LEU 87 + H LEU 87 OK 100 100 100 100 1.8-3.9 2.1/2801=64, 2809=63...(30) QD2 LEU 108 - H LEU 87 far 0 78 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 7006 from nnoeabs.peaks (7.54, 8.12, 116.88 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * H TRP 88 + H LEU 87 OK 100 100 100 100 2.1-2.9 7008=100, 7009/3.0=47...(16) H LYS 86 + H LEU 87 OK 87 87 100 100 2.5-3.2 6988=80, 3.0/6991=52...(22) H ILE 91 - H LEU 87 far 0 99 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 7007 from nnoeabs.peaks (7.54, 7.54, 118.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 88 + H TRP 88 OK 100 100 - 100 H LEU 95 + H LEU 95 OK 68 68 - 100 Peak 7008 from nnoeabs.peaks (8.12, 7.54, 118.45 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 87 + H TRP 88 OK 98 100 100 98 2.1-2.9 7006=53, 3.0/7009=47...(16) Violated in 0 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (4.64, 7.54, 118.45 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 87 + H TRP 88 OK 100 100 100 100 3.0-3.4 3.6=92, 3.0/7008=59...(16) HA MET 11 - H LEU 95 far 0 41 0 - 8.1-23.6 HA GLN 62 - H LEU 95 far 0 46 0 - 8.9-13.5 HA GLN 111 - H LEU 95 far 0 67 0 - 9.0-16.4 HA HIS 10 - H LEU 95 far 0 39 0 - 9.7-26.9 HA LEU 87 - H LEU 95 far 0 68 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (1.61, 7.54, 118.45 ppm; 4.91 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 87 + H TRP 88 OK 100 100 100 100 3.1-4.6 4.6=100 HG LEU 108 + H TRP 88 OK 62 99 65 96 4.9-8.1 ~9266=38, ~10168=31...(14) HB2 LEU 97 - H LEU 95 poor 13 63 20 - 5.2-8.2 HB3 LEU 64 - H LEU 95 far 7 68 10 - 4.8-8.8 HG LEU 108 - H LEU 95 far 3 65 5 - 5.9-9.3 HB3 LEU 26 - H LEU 95 far 2 49 5 - 6.0-12.7 HD2 LYS 24 - H LEU 95 lone 1 60 40 5 4.8-17.8 11359/4.7=3 HB2 LEU 97 - H TRP 88 far 0 97 0 - 7.6-13.8 HB2 LEU 87 - H LEU 95 far 0 68 0 - 8.8-14.0 HB2 LEU 79 - H TRP 88 far 0 83 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7011 from nnoeabs.peaks (1.23, 7.54, 118.45 ppm; 4.35 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 87 + H TRP 88 OK 100 100 100 100 3.4-4.6 4.6=82, 3.0/7009=77...(17) HB3 LEU 97 + H LEU 95 OK 25 42 60 96 5.2-7.9 4.0/9098=59...(15) QG2 THR 107 - H LEU 95 far 3 60 5 - 5.8-10.7 QG2 THR 99 - H LEU 95 far 0 39 0 - 7.1-9.3 HG12 ILE 101 - H LEU 95 far 0 68 0 - 7.9-13.8 HB3 LEU 97 - H TRP 88 far 0 73 0 - 7.9-14.1 QG2 THR 107 - H TRP 88 far 0 95 0 - 8.1-10.2 QG2 THR 99 - H TRP 88 far 0 68 0 - 8.1-13.5 HB3 LEU 87 - H LEU 95 far 0 68 0 - 8.6-12.7 Violated in 3 structures by 0.01 A. Peak 7012 from nnoeabs.peaks (1.30, 7.54, 118.45 ppm; 4.77 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 87 + H TRP 88 OK 100 100 100 100 3.6-5.1 2773/7009=73...(16) HG2 LYS 85 - H TRP 88 poor 17 83 30 67 4.9-8.8 7003/7008=27...(7) QB ALA 104 - H TRP 88 far 8 83 10 - 6.0-7.5 QB ALA 104 - H LEU 95 far 5 49 10 - 5.8-8.2 HG3 LYS 24 - H LEU 95 lone 1 67 40 4 3.3-16.5 10896/9060=2 HG12 ILE 83 - H TRP 88 far 0 100 0 - 7.2-9.0 HG LEU 79 - H TRP 88 far 0 99 0 - 9.1-12.5 HG LEU 87 - H LEU 95 far 0 68 0 - 9.3-13.8 Violated in 10 structures by 0.07 A. Peak 7013 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.37 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + H TRP 88 OK 100 100 100 100 2.0-5.0 2802/7009=84...(24) QD1 LEU 87 + H TRP 88 OK 100 100 100 100 3.1-5.3 2810/7009=68...(24) QD2 LEU 108 + H TRP 88 OK 69 81 90 95 4.2-6.6 9266/3.0=33...(21) QD2 LEU 108 - H LEU 95 poor 14 48 30 - 3.0-8.9 QD2 LEU 87 - H LEU 95 far 0 68 0 - 6.9-12.2 QD1 LEU 87 - H LEU 95 far 0 68 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 7014 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.37 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + H TRP 88 OK 100 100 100 100 2.0-5.0 2802/7009=84...(24) * QD1 LEU 87 + H TRP 88 OK 100 100 100 100 3.1-5.3 2810/7009=68...(24) QD2 LEU 108 + H TRP 88 OK 67 78 90 95 4.2-6.6 9266/3.0=32...(20) QD2 LEU 108 - H LEU 95 poor 14 46 30 - 3.0-8.9 QD2 LEU 87 - H LEU 95 far 0 68 0 - 6.9-12.2 QD1 LEU 87 - H LEU 95 far 0 68 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 7015 from nnoeabs.peaks (4.17, 7.54, 118.45 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HA TRP 88 + H TRP 88 OK 100 100 100 100 2.6-2.7 3.0=100 HA LEU 64 - H LEU 95 far 0 68 0 - 4.8-8.4 HA TRP 88 - H LEU 95 far 0 68 0 - 6.4-9.6 HA LYS 76 - H TRP 88 far 0 87 0 - 8.5-9.9 HA PHE 67 - H LEU 95 far 0 42 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (3.30, 7.54, 118.45 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.93: * HB2 TRP 88 + H TRP 88 OK 93 100 100 93 2.4-3.7 1.8/7017=68, 4.0=51...(10) HD3 ARG 109 - H TRP 88 far 0 100 0 - 4.9-10.5 HB2 TRP 88 - H LEU 95 far 0 68 0 - 6.8-10.7 Violated in 11 structures by 0.23 A. Peak 7017 from nnoeabs.peaks (3.07, 7.54, 118.45 ppm; 3.27 A): 1 out of 10 assignments used, quality = 0.94: * HB3 TRP 88 + H TRP 88 OK 94 100 100 94 2.3-3.6 1.8/7016=72, 4.0=54...(13) HB3 ASP 65 - H LEU 95 poor 10 39 25 - 3.9-10.7 HE2 LYS 86 - H TRP 88 far 0 100 0 - 7.1-8.1 HE3 LYS 86 - H TRP 88 far 0 100 0 - 7.1-7.9 HB3 TRP 88 - H LEU 95 far 0 68 0 - 7.3-11.3 HB3 ASP 30 - H LEU 95 far 0 68 0 - 7.7-15.1 HB2 PHE 67 - H LEU 95 far 0 39 0 - 7.8-12.3 HE2 LYS 34 - H LEU 95 far 0 60 0 - 8.4-20.4 HB2 TYR 27 - H LEU 95 far 0 65 0 - 9.5-14.9 HE3 LYS 34 - H LEU 95 far 0 64 0 - 9.8-19.7 Violated in 9 structures by 0.15 A. Peak 7019 from nnoeabs.peaks (7.20, 7.54, 118.45 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * HE3 TRP 88 + H TRP 88 OK 100 100 100 100 3.7-5.3 2822/3.0=79, 4.2/7016=74...(16) HE3 TRP 88 - H LEU 95 poor 12 68 30 60 6.0-9.3 8998/2962=26...(10) HE3 TRP 17 - H LEU 95 far 0 54 0 - 8.3-26.0 Violated in 6 structures by 0.05 A. Peak 7024 from nnoeabs.peaks (7.75, 7.54, 118.45 ppm; 4.98 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 90 + H TRP 88 OK 100 100 100 100 4.6-5.3 7030/3.0=80...(17) H GLU 90 - H LEU 95 far 0 68 0 - 7.2-9.2 H GLN 62 - H LEU 95 far 0 39 0 - 8.8-12.8 H SER 100 - H LEU 95 far 0 35 0 - 9.1-12.5 Violated in 6 structures by 0.05 A. Peak 7025 from nnoeabs.peaks (7.49, 9.54, 128.00 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (9.54, 9.54, 128.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 88 + HE1 TRP 88 OK 100 100 - 100 Peak 7027 from nnoeabs.peaks (6.83, 9.54, 128.00 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.8-2.8 2.8=100 HD21 ASN 96 - HE1 TRP 88 far 0 78 0 - 6.9-21.3 HE21 GLN 133 - HE1 TRP 88 far 0 87 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 7028 from nnoeabs.peaks (7.75, 7.75, 117.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 7029 from nnoeabs.peaks (7.54, 7.75, 117.84 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.99: H ILE 91 + H GLU 90 OK 99 99 100 100 2.4-2.9 7048=99, 7060/7044=37...(25) * H TRP 88 + H GLU 90 OK 32 100 35 92 4.6-5.3 3.0/7030=38...(17) H LEU 95 - H GLU 90 far 0 100 0 - 7.2-9.2 H LYS 86 - H GLU 90 far 0 87 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 7030 from nnoeabs.peaks (4.17, 7.75, 117.84 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + H GLU 90 OK 100 100 100 100 3.9-4.8 7046/7048=68...(15) HA LYS 76 - H GLU 90 far 0 87 0 - 7.8-10.1 Violated in 17 structures by 0.23 A. Peak 7031 from nnoeabs.peaks (4.29, 7.75, 117.84 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H GLU 90 OK 100 100 100 100 3.5-3.6 3.5=100 HB THR 99 - H GLU 90 far 3 63 5 - 2.9-10.9 HA SER 100 - H GLU 90 far 0 98 0 - 8.1-14.4 HA LEU 95 - H GLU 90 far 0 78 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (1.93, 7.75, 117.84 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.99: * HB2 ARG 89 + H GLU 90 OK 99 100 100 99 2.1-2.8 2866=83, 1.8/2874=61...(16) HB2 LYS 86 - H GLU 90 far 0 89 0 - 7.0-8.8 QE MET 68 - H GLU 90 far 0 68 0 - 8.2-11.4 HB3 LEU 69 - H GLU 90 far 0 63 0 - 8.7-12.7 HB3 PRO 98 - H GLU 90 far 0 87 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 7033 from nnoeabs.peaks (1.90, 7.75, 117.84 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.99: * HB3 ARG 89 + H GLU 90 OK 99 100 100 99 2.4-3.9 2874=73, 1.8/2866=68...(14) HB3 LYS 93 - H GLU 90 far 15 98 15 - 4.8-7.2 HB2 LYS 86 - H GLU 90 far 0 90 0 - 7.0-8.8 QE MET 68 - H GLU 90 far 0 99 0 - 8.2-11.4 HB3 LEU 69 - H GLU 90 far 0 100 0 - 8.7-12.7 HB ILE 101 - H GLU 90 far 0 100 0 - 8.8-15.1 Violated in 5 structures by 0.03 A. Peak 7034 from nnoeabs.peaks (1.67, 7.75, 117.84 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 89 + H GLU 90 OK 99 100 100 99 2.7-5.1 1.8/7035=71, 2.8/7032=71...(10) HD2 LYS 93 - H GLU 90 far 14 96 15 - 4.7-9.9 HD3 LYS 93 - H GLU 90 far 14 92 15 - 3.8-9.6 HG LEU 97 - H GLU 90 far 0 87 0 - 6.2-10.9 HB2 LEU 95 - H GLU 90 far 0 100 0 - 7.9-11.7 HB2 MET 68 - H GLU 90 far 0 100 0 - 9.4-12.7 Violated in 14 structures by 0.30 A. Peak 7035 from nnoeabs.peaks (1.72, 7.75, 117.84 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 89 + H GLU 90 OK 100 100 100 100 3.6-4.7 1.8/7034=82, 2.8/7032=76...(11) HB3 LEU 95 - H GLU 90 far 0 78 0 - 6.8-12.1 HB2 LYS 85 - H GLU 90 far 0 71 0 - 8.5-9.8 HD2 LYS 86 - H GLU 90 far 0 73 0 - 9.0-10.2 HB3 GLU 81 - H GLU 90 far 0 100 0 - 9.4-13.8 HB2 GLU 81 - H GLU 90 far 0 93 0 - 9.6-12.4 Violated in 17 structures by 0.24 A. Peak 7038 from nnoeabs.peaks (4.08, 7.75, 117.84 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H GLU 90 OK 100 100 100 100 2.7-2.9 2.9=100 HA THR 99 - H GLU 90 far 3 68 5 - 4.3-10.0 Violated in 0 structures by 0.00 A. Peak 7039 from nnoeabs.peaks (2.03, 7.75, 117.84 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 90 + H GLU 90 OK 99 100 100 99 2.2-3.3 2917=59, 1.8/2924=55...(23) HB3 GLU 90 + H GLU 90 OK 77 78 100 99 3.2-3.6 3.9=58, 1.8/2917=53...(22) HG2 PRO 98 - H GLU 90 far 0 85 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 7040 from nnoeabs.peaks (2.00, 7.75, 117.84 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 90 + H GLU 90 OK 99 100 100 99 3.2-3.6 2924=65, 1.8/2917=54...(22) HB2 GLU 90 + H GLU 90 OK 77 78 100 99 2.2-3.3 3.9=60, 1.8/2924=56...(22) QE MET 59 - H GLU 90 far 0 90 0 - 6.2-11.4 HB3 GLU 75 - H GLU 90 far 0 60 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 7041 from nnoeabs.peaks (2.27, 7.75, 117.84 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + H GLU 90 OK 99 100 100 99 1.8-3.7 2931=46, 3.0/2924=44...(27) HG3 GLU 90 + H GLU 90 OK 90 90 100 99 1.7-3.1 3.0/2924=44, 3.0/2917=42...(26) HG3 GLU 75 - H GLU 90 far 0 90 0 - 7.8-10.8 HG3 GLU 81 - H GLU 90 far 0 93 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 7042 from nnoeabs.peaks (2.26, 7.75, 117.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + H GLU 90 OK 99 100 100 99 1.7-3.1 2938=45, 3.0/2924=43...(26) HG2 GLU 90 + H GLU 90 OK 90 90 100 99 1.8-3.7 3.0/2924=43, 3.0/2917=41...(25) HG3 GLU 81 - H GLU 90 far 0 57 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 7043 from nnoeabs.peaks (7.53, 7.75, 117.84 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + H GLU 90 OK 100 100 100 100 2.4-2.9 7048=100, 7060/7044=37...(25) H TRP 88 + H GLU 90 OK 32 99 35 92 4.6-5.3 3.0/7030=38...(17) H LEU 95 - H GLU 90 far 0 99 0 - 7.2-9.2 H LYS 86 - H GLU 90 far 0 71 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (8.67, 7.75, 117.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H GLU 90 OK 100 100 100 100 4.1-4.5 7065=88, 7060/7048=75...(18) Violated in 19 structures by 0.16 A. Peak 7045 from nnoeabs.peaks (7.53, 7.53, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 91 + H ILE 91 OK 100 100 - 100 Peak 7046 from nnoeabs.peaks (4.17, 7.53, 120.51 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA TRP 88 + H ILE 91 OK 100 100 100 100 2.9-3.3 2953/7055=50...(24) HA LYS 76 - H ILE 91 far 0 87 0 - 7.6-8.8 HG1 THR 74 - H ILE 91 far 0 100 0 - 9.3-11.7 HA LEU 64 - H ILE 91 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 7047 from nnoeabs.peaks (4.29, 7.53, 120.51 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + H ILE 91 OK 100 100 100 100 4.0-4.8 3.5/7048=84...(15) HB THR 99 - H ILE 91 far 6 63 10 - 4.8-11.1 HA LEU 95 - H ILE 91 far 0 78 0 - 7.1-10.2 Violated in 1 structures by 0.00 A. Peak 7048 from nnoeabs.peaks (7.75, 7.53, 120.51 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + H ILE 91 OK 100 100 100 100 2.4-2.9 3.5=71, 7044/7060=32...(26) H SER 100 - H ILE 91 far 0 63 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 7049 from nnoeabs.peaks (4.08, 7.53, 120.51 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 90 + H ILE 91 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 99 - H ILE 91 far 0 68 0 - 5.7-10.5 HA LYS 24 - H ILE 91 far 0 89 0 - 8.4-20.0 Violated in 0 structures by 0.00 A. Peak 7050 from nnoeabs.peaks (2.03, 7.53, 120.51 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 90 + H ILE 91 OK 100 100 100 100 2.4-3.7 2923=76, 1.8/2930=66...(18) HB3 GLU 90 + H ILE 91 OK 78 78 100 100 3.8-4.3 1.8/2923=65, 4.7=63...(16) HG2 PRO 98 - H ILE 91 far 0 85 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 7051 from nnoeabs.peaks (2.00, 7.53, 120.51 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 90 + H ILE 91 OK 100 100 100 100 3.8-4.3 2930=81, 1.8/2923=68...(16) HB2 GLU 90 + H ILE 91 OK 78 78 100 100 2.4-3.7 1.8/2930=68, 4.7=67...(17) QE MET 59 - H ILE 91 far 0 90 0 - 5.7-10.4 HB3 GLU 75 - H ILE 91 far 0 60 0 - 7.4-10.1 QE MET 113 - H ILE 91 far 0 95 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 7052 from nnoeabs.peaks (2.27, 7.53, 120.51 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + H ILE 91 OK 100 100 100 100 2.6-4.4 3.0/2930=70, 3.0/2923=70...(23) HG3 GLU 90 + H ILE 91 OK 90 90 100 100 2.7-4.4 3.0/2930=70, 3.0/2923=70...(21) HG3 GLU 75 - H ILE 91 far 5 90 5 - 6.0-8.7 HG3 GLU 81 - H ILE 91 far 0 93 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 7053 from nnoeabs.peaks (2.26, 7.53, 120.51 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + H ILE 91 OK 100 100 100 100 2.7-4.4 3.0/2930=65, 3.0/2923=65...(21) HG2 GLU 90 + H ILE 91 OK 90 90 100 100 2.6-4.4 3.0/2930=65, 3.0/2923=65...(22) HG3 GLU 81 - H ILE 91 far 0 57 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (3.70, 7.53, 120.51 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H ILE 91 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 108 - H ILE 91 far 0 83 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (2.39, 7.53, 120.51 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 91 + H ILE 91 OK 100 100 100 100 2.7-3.1 2.1/7056=59, 4.0=56...(31) HG2 MET 59 - H ILE 91 far 0 100 0 - 8.6-11.8 HG3 MET 59 - H ILE 91 far 0 100 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (0.93, 7.53, 120.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + H ILE 91 OK 100 100 100 100 3.6-3.8 2.1/7055=72, 4.0=69...(34) HB2 LEU 108 - H ILE 91 far 0 100 0 - 5.6-9.4 QD2 LEU 29 - H ILE 91 far 0 96 0 - 7.2-14.6 HB2 LEU 64 - H ILE 91 far 0 99 0 - 9.5-13.0 Violated in 20 structures by 0.22 A. Peak 7057 from nnoeabs.peaks (1.42, 7.53, 120.51 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + H ILE 91 OK 100 100 100 100 1.5-2.7 1.8/7058=69, 2.1/7059=62...(32) HG3 LYS 93 - H ILE 91 far 10 97 10 - 3.8-8.7 HG2 LYS 24 - H ILE 91 far 0 93 0 - 7.5-21.8 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (1.05, 7.53, 120.51 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + H ILE 91 OK 100 100 100 100 1.8-3.7 1.8/7057=73, 2.1/7059=64...(29) QD2 LEU 26 - H ILE 91 far 0 65 0 - 7.3-14.0 Violated in 9 structures by 0.05 A. Peak 7059 from nnoeabs.peaks (0.32, 7.53, 120.51 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H ILE 91 OK 100 100 100 100 1.8-3.5 2.1/7057=69, 2.1/7058=68...(37) Violated in 2 structures by 0.00 A. Peak 7060 from nnoeabs.peaks (8.67, 7.53, 120.51 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H ILE 91 OK 100 100 100 100 2.5-2.8 7067=77, 7069/7055=43...(24) Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (7.62, 7.53, 120.51 ppm; 5.41 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + H ILE 91 OK 100 100 100 100 4.0-4.9 3.2/7060=97, 7082/2.9=86...(21) HD22 ASN 96 - H ILE 91 far 0 83 0 - 7.1-12.0 H LEU 97 - H ILE 91 far 0 57 0 - 7.4-10.0 H VAL 82 - H ILE 91 far 0 97 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 7062 from nnoeabs.peaks (8.67, 8.67, 113.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H THR 92 OK 100 100 - 100 Peak 7063 from nnoeabs.peaks (4.17, 8.67, 113.41 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + H THR 92 OK 100 100 100 100 2.7-5.0 7046/7060=63...(15) HA LEU 64 - H THR 92 far 0 100 0 - 7.4-9.5 Violated in 9 structures by 0.19 A. Peak 7064 from nnoeabs.peaks (4.29, 8.67, 113.41 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H THR 92 OK 100 100 100 100 3.4-4.2 2857=91, 8947/7076=66...(15) HB THR 99 - H THR 92 far 9 63 15 - 4.8-10.0 HA LEU 95 - H THR 92 far 0 78 0 - 6.1-8.2 HA SER 100 - H THR 92 far 0 98 0 - 8.8-13.2 Violated in 3 structures by 0.01 A. Peak 7065 from nnoeabs.peaks (7.75, 8.67, 113.41 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + H THR 92 OK 100 100 100 100 4.1-4.5 7044=100, 7048/7060=80...(18) H SER 100 - H THR 92 far 0 63 0 - 7.5-11.3 Violated in 7 structures by 0.04 A. Peak 7066 from nnoeabs.peaks (4.08, 8.67, 113.41 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 90 + H THR 92 OK 100 100 100 100 4.0-5.0 3.6/7060=82, 2.9/7044=77...(19) HA THR 99 + H THR 92 OK 30 68 55 79 4.5-8.8 10163/7076=41, ~10154=23...(11) HA LYS 24 - H THR 92 far 0 89 0 - 6.4-18.2 Violated in 3 structures by 0.01 A. Peak 7067 from nnoeabs.peaks (7.53, 8.67, 113.41 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 91 + H THR 92 OK 100 100 100 100 2.5-2.8 7060=95, 7055/7069=41...(24) H LEU 95 + H THR 92 OK 30 99 35 87 4.1-5.5 7110/10094=23...(16) H TRP 88 - H THR 92 far 0 99 0 - 5.1-6.9 H LYS 86 - H THR 92 far 0 71 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 7068 from nnoeabs.peaks (3.70, 8.67, 113.41 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + H THR 92 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 108 - H THR 92 far 0 83 0 - 6.4-9.0 HA THR 107 - H THR 92 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (2.39, 8.67, 113.41 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 91 + H THR 92 OK 100 100 100 100 2.2-2.9 2961=63, 2.1/7070=61...(26) HG3 MET 59 - H THR 92 far 0 100 0 - 6.1-11.1 HG2 MET 59 - H THR 92 far 0 100 0 - 6.2-9.4 HG3 MET 11 - H THR 92 far 0 96 0 - 9.0-22.8 HG2 GLN 25 - H THR 92 far 0 100 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 7070 from nnoeabs.peaks (0.93, 8.67, 113.41 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 91 + H THR 92 OK 100 100 100 100 3.6-4.0 2969=92, 2.1/7069=71...(27) HB2 LEU 108 - H THR 92 far 10 100 10 - 4.7-7.0 QD2 LEU 29 - H THR 92 far 0 96 0 - 6.4-13.7 HB2 LEU 64 - H THR 92 far 0 99 0 - 7.3-10.8 QG1 VAL 63 - H THR 92 far 0 83 0 - 8.9-12.6 QG2 VAL 63 - H THR 92 far 0 100 0 - 9.5-12.0 Violated in 20 structures by 0.25 A. Peak 7071 from nnoeabs.peaks (1.42, 8.67, 113.41 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + H THR 92 OK 100 100 100 100 3.0-4.1 1.8/7072=83, 3.0/7069=75...(21) HG3 LYS 93 - H THR 92 far 14 97 15 - 3.1-7.7 HG2 LYS 24 - H THR 92 far 0 93 0 - 6.9-20.1 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (1.05, 8.67, 113.41 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + H THR 92 OK 100 100 100 100 3.8-5.1 3.0/7069=68, 1.8/7071=68...(19) QD2 LEU 26 - H THR 92 far 0 65 0 - 6.1-12.4 Violated in 19 structures by 0.71 A. Peak 7073 from nnoeabs.peaks (0.32, 8.67, 113.41 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H THR 92 OK 100 100 100 100 3.9-4.7 2.1/7072=79...(24) Violated in 11 structures by 0.12 A. Peak 7074 from nnoeabs.peaks (3.65, 8.67, 113.41 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 92 + H THR 92 OK 100 100 100 100 2.6-2.9 2.9=100 HA2 GLY 94 - H THR 92 far 0 92 0 - 5.4-7.5 HA ILE 83 - H THR 92 far 0 93 0 - 8.7-11.0 HD3 PRO 12 - H THR 92 far 0 99 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (4.24, 8.67, 113.41 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + H THR 92 OK 100 100 100 100 3.6-3.7 2.1/7076=73, 3000=68...(24) HB THR 99 - H THR 92 far 4 78 5 - 4.8-10.0 HA LYS 93 - H THR 92 far 0 68 0 - 5.0-5.7 HA LEU 95 - H THR 92 far 0 63 0 - 6.1-8.2 Violated in 20 structures by 0.27 A. Peak 7076 from nnoeabs.peaks (1.15, 8.67, 113.41 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 92 + H THR 92 OK 100 100 100 100 1.7-3.0 3005=96, 2.1/7075=54...(30) QD1 LEU 69 - H THR 92 far 14 96 15 - 4.1-7.8 HB2 LEU 72 - H THR 92 far 0 96 0 - 4.8-7.2 HG2 LYS 76 - H THR 92 far 0 97 0 - 7.1-9.0 HG LEU 64 - H THR 92 far 0 90 0 - 7.2-10.1 QD1 LEU 26 - H THR 92 far 0 71 0 - 7.8-12.7 Violated in 1 structures by 0.00 A. Peak 7077 from nnoeabs.peaks (7.62, 8.67, 113.41 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + H THR 92 OK 100 100 100 100 2.3-3.3 3.2=100 HD22 ASN 96 - H THR 92 far 0 83 0 - 4.8-10.0 H LEU 97 - H THR 92 far 0 57 0 - 5.0-7.4 H VAL 82 - H THR 92 far 0 97 0 - 9.1-11.2 Violated in 2 structures by 0.01 A. Peak 7078 from nnoeabs.peaks (7.62, 7.62, 120.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 93 + H LYS 93 OK 100 100 - 100 Peak 7079 from nnoeabs.peaks (4.29, 7.62, 120.75 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + H LYS 93 OK 100 100 100 100 3.8-5.3 10068=100, 7064/3.2=72...(13) HB THR 99 + H LYS 93 OK 28 63 60 74 2.9-8.4 2.1/10154=38...(9) HA LEU 95 - H LYS 93 far 0 78 0 - 6.6-7.4 HA SER 100 - H LYS 93 far 0 98 0 - 7.8-13.2 Violated in 4 structures by 0.03 A. Peak 7080 from nnoeabs.peaks (4.08, 7.62, 120.75 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 90 + H LYS 93 OK 99 100 100 99 3.3-4.5 2914=69, 3021/7088=60...(11) HA THR 99 - H LYS 93 poor 18 68 50 53 3.7-9.5 10163/7086=21...(8) HA LYS 24 - H LYS 93 far 0 89 0 - 7.0-19.0 Violated in 13 structures by 0.31 A. Peak 7081 from nnoeabs.peaks (7.53, 7.62, 120.75 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 91 + H LYS 93 OK 100 100 100 100 4.0-4.9 7061=100, 7060/3.2=97...(21) H LEU 95 + H LYS 93 OK 99 99 100 100 3.7-4.7 7110/7096=95...(22) H TRP 88 - H LYS 93 far 0 99 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 7082 from nnoeabs.peaks (3.70, 7.62, 120.75 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H LYS 93 OK 100 100 100 100 3.9-5.6 9001/7096=65...(20) HA LEU 108 - H LYS 93 far 0 83 0 - 8.0-10.6 Violated in 11 structures by 0.26 A. Peak 7083 from nnoeabs.peaks (8.67, 7.62, 120.75 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H LYS 93 OK 100 100 100 100 2.3-3.3 3.2=100 Violated in 2 structures by 0.01 A. Peak 7084 from nnoeabs.peaks (3.65, 7.62, 120.75 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 92 + H LYS 93 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 94 - H LYS 93 far 14 92 15 - 4.9-5.6 HD3 PRO 12 - H LYS 93 far 0 99 0 - 7.4-22.1 Violated in 0 structures by 0.00 A. Peak 7085 from nnoeabs.peaks (4.24, 7.62, 120.75 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 92 + H LYS 93 OK 99 100 100 99 3.1-4.0 2.1/7086=56, 7075/3.2=47...(29) HA LYS 93 + H LYS 93 OK 68 68 100 100 2.7-2.8 2.9=100 HB THR 99 - H LYS 93 poor 14 78 40 44 2.9-8.4 10162/7086=19...(6) HA LEU 95 - H LYS 93 far 0 63 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 7086 from nnoeabs.peaks (1.15, 7.62, 120.75 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 92 + H LYS 93 OK 100 100 100 100 3.4-4.1 3009=67, 7076/3.2=63...(31) HB2 LEU 72 - H LYS 93 far 0 96 0 - 5.5-8.0 QD1 LEU 69 - H LYS 93 far 0 96 0 - 5.7-9.0 HG2 LYS 76 - H LYS 93 far 0 97 0 - 7.8-11.0 HG LEU 64 - H LYS 93 far 0 90 0 - 8.3-10.0 QD1 LEU 26 - H LYS 93 far 0 71 0 - 9.0-13.1 QG2 THR 18 - H LYS 93 far 0 92 0 - 9.1-21.9 Violated in 15 structures by 0.17 A. Peak 7087 from nnoeabs.peaks (4.22, 7.62, 120.75 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 93 + H LYS 93 OK 100 100 100 100 2.7-2.8 2.9=100 HB THR 92 + H LYS 93 OK 65 68 100 96 3.1-4.0 2.1/7086=48, 2.8/9010=29...(22) HA ILE 101 - H LYS 93 far 0 100 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 7088 from nnoeabs.peaks (1.84, 7.62, 120.75 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 93 + H LYS 93 OK 100 100 100 100 2.1-3.6 3022=71, 1.8/7089=68...(40) HB3 MET 68 - H LYS 93 far 0 85 0 - 5.8-9.7 HB3 LYS 76 - H LYS 93 far 0 92 0 - 8.1-12.2 HG LEU 69 - H LYS 93 far 0 89 0 - 8.3-11.3 HB3 GLU 28 - H LYS 93 far 0 93 0 - 8.5-17.6 HB2 MET 11 - H LYS 93 far 0 65 0 - 9.4-22.0 Violated in 15 structures by 0.24 A. Peak 7089 from nnoeabs.peaks (1.89, 7.62, 120.75 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + H LYS 93 OK 100 100 100 100 2.1-3.3 3034=93, 1.8/7088=66...(43) HB3 ARG 89 - H LYS 93 far 0 98 0 - 4.6-7.2 QE MET 68 - H LYS 93 far 0 90 0 - 6.1-8.9 HB2 LYS 24 - H LYS 93 far 0 98 0 - 6.3-19.8 HB3 LEU 69 - H LYS 93 far 0 93 0 - 6.6-11.0 HB2 MET 59 - H LYS 93 far 0 63 0 - 6.9-10.7 HB ILE 101 - H LYS 93 far 0 97 0 - 7.0-14.0 HB3 GLN 111 - H LYS 93 far 0 99 0 - 9.8-14.3 Violated in 2 structures by 0.03 A. Peak 7090 from nnoeabs.peaks (1.53, 7.62, 120.75 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 93 + H LYS 93 OK 100 100 100 100 3.1-4.6 1.8/3056=65, 2.9/7089=64...(37) HG3 LYS 76 - H LYS 93 far 0 100 0 - 7.6-10.0 HD2 LYS 76 - H LYS 93 far 0 100 0 - 8.0-11.8 HB2 LEU 29 - H LYS 93 far 0 100 0 - 8.3-14.4 HG3 PRO 57 - H LYS 93 far 0 98 0 - 9.7-13.6 Violated in 19 structures by 0.92 A. Peak 7091 from nnoeabs.peaks (1.41, 7.62, 120.75 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 93 + H LYS 93 OK 100 100 100 100 1.6-4.6 3056=100, 1.8/7090=80...(40) HG12 ILE 91 - H LYS 93 far 0 97 0 - 5.6-6.7 HG2 LYS 24 - H LYS 93 far 0 100 0 - 5.9-20.7 Violated in 14 structures by 0.41 A. Peak 7092 from nnoeabs.peaks (1.68, 7.62, 120.75 ppm; 4.31 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + H LYS 93 OK 100 100 100 100 2.4-5.5 3067=100, 3069/7088=85...(51) HD3 LYS 93 + H LYS 93 OK 65 65 100 100 2.7-5.6 1.8/3067=81, 3.4/7089=78...(52) HG LEU 97 + H LYS 93 OK 28 99 30 95 3.9-7.6 ~10136=30, 2.1/9034=27...(25) HB2 LEU 95 + H LYS 93 OK 21 96 25 90 5.1-7.6 7125/10091=39...(17) HG2 ARG 89 - H LYS 93 poor 18 96 30 62 5.4-8.4 3.8/10068=50...(4) HB3 LEU 95 - H LYS 93 poor 18 71 25 - 4.9-7.6 HB2 MET 68 - H LYS 93 far 0 90 0 - 6.4-9.4 HB VAL 71 - H LYS 93 far 0 96 0 - 9.1-11.6 Violated in 1 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (1.65, 7.62, 120.75 ppm; 4.09 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 93 + H LYS 93 OK 100 100 100 100 2.7-5.6 3078=85, 3052/7090=76...(53) HD2 LYS 93 + H LYS 93 OK 65 65 100 100 2.4-5.5 3.4/7089=73, 3.0/7090=72...(50) HB2 LEU 95 - H LYS 93 poor 19 92 25 85 5.1-7.6 4.6/10091=33...(16) HG2 ARG 89 - H LYS 93 far 14 92 15 - 5.4-8.4 HD2 LYS 24 - H LYS 93 far 0 78 0 - 6.2-21.8 HB2 MET 68 - H LYS 93 far 0 97 0 - 6.4-9.4 HB VAL 71 - H LYS 93 far 0 92 0 - 9.1-11.6 Violated in 7 structures by 0.09 A. Peak 7096 from nnoeabs.peaks (7.81, 7.62, 120.75 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + H LYS 93 OK 100 100 100 100 2.6-3.3 7098=88, 3044/7089=43...(23) H LEU 26 - H LYS 93 far 0 92 0 - 9.8-15.4 Violated in 4 structures by 0.02 A. Peak 7097 from nnoeabs.peaks (7.81, 7.81, 108.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 7098 from nnoeabs.peaks (7.62, 7.81, 108.31 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * H LYS 93 + H GLY 94 OK 99 100 100 99 2.6-3.3 3.2=99 H LEU 97 - H GLY 94 far 3 57 5 - 4.6-7.2 HD22 ASN 96 - H GLY 94 far 0 83 0 - 5.4-8.8 H LEU 66 - H GLY 94 far 0 89 0 - 7.6-13.3 Violated in 1 structures by 0.00 A. Peak 7099 from nnoeabs.peaks (4.22, 7.81, 108.31 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + H GLY 94 OK 100 100 100 100 3.4-3.6 3.6=100 HB THR 92 - H GLY 94 far 7 68 10 - 4.8-6.2 HA PHE 67 - H GLY 94 far 0 73 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 7100 from nnoeabs.peaks (1.84, 7.81, 108.31 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 93 + H GLY 94 OK 100 100 100 100 2.3-4.3 3032=96, 1.8/3044=71...(35) HB3 MET 68 - H GLY 94 poor 13 85 40 38 3.3-8.2 9054/3.0=8, 4.2/7101=8...(10) HG LEU 69 - H GLY 94 far 0 89 0 - 6.9-11.0 HB3 LYS 76 - H GLY 94 far 0 92 0 - 8.0-11.9 HB3 GLU 28 - H GLY 94 far 0 93 0 - 8.6-17.0 Violated in 12 structures by 0.29 A. Peak 7101 from nnoeabs.peaks (1.89, 7.81, 108.31 ppm; 3.55 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + H GLY 94 OK 100 100 100 100 2.7-4.2 3044=100, 1.8/3032=75...(36) QE MET 68 + H GLY 94 OK 27 90 40 74 3.5-7.0 9910/8545=28...(12) HB2 LYS 24 - H GLY 94 far 5 98 5 - 4.9-18.3 HB3 LEU 69 - H GLY 94 far 0 93 0 - 5.4-10.9 HB3 ARG 89 - H GLY 94 far 0 98 0 - 6.1-9.9 HB2 MET 59 - H GLY 94 far 0 63 0 - 7.5-12.1 HB3 GLN 111 - H GLY 94 far 0 99 0 - 8.1-15.4 HB ILE 101 - H GLY 94 far 0 97 0 - 9.2-16.0 Violated in 3 structures by 0.07 A. Peak 7102 from nnoeabs.peaks (1.53, 7.81, 108.31 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 93 + H GLY 94 OK 100 100 100 100 3.1-5.3 3055=100, 1.8/3066=86...(33) HB2 LEU 29 - H GLY 94 far 0 100 0 - 6.3-11.8 HD2 LYS 76 - H GLY 94 far 0 100 0 - 7.3-11.3 HG3 LYS 76 - H GLY 94 far 0 100 0 - 8.0-9.7 HG3 PRO 57 - H GLY 94 far 0 98 0 - 8.3-13.8 Violated in 6 structures by 0.11 A. Peak 7103 from nnoeabs.peaks (1.41, 7.81, 108.31 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 93 + H GLY 94 OK 100 100 100 100 1.4-4.9 3066=96, 2.9/3044=80...(35) HG2 LYS 24 - H GLY 94 lone 6 100 30 18 3.3-19.0 3066=4, 9041/3.0=2...(8) HG12 ILE 91 - H GLY 94 far 5 97 5 - 5.8-7.4 Violated in 4 structures by 0.07 A. Peak 7104 from nnoeabs.peaks (1.68, 7.81, 108.31 ppm; 4.73 A): 5 out of 9 assignments used, quality = 1.00: * HD2 LYS 93 + H GLY 94 OK 100 100 100 100 1.4-6.2 3069/3032=86...(35) HB2 LEU 95 + H GLY 94 OK 90 96 95 99 4.5-6.4 3.9/7110=77...(26) HD3 LYS 93 + H GLY 94 OK 65 65 100 100 1.7-5.3 3.4/3044=79, 3.4/3032=79...(39) HB3 LEU 95 + H GLY 94 OK 59 71 85 99 3.8-6.6 3.9/7110=77, 4.6/9044=53...(23) HB2 MET 68 + H GLY 94 OK 35 90 55 71 3.7-9.1 7116/7110=21...(9) HG LEU 97 - H GLY 94 far 0 99 0 - 6.4-9.4 HG2 ARG 89 - H GLY 94 far 0 96 0 - 6.8-10.7 HB VAL 71 - H GLY 94 far 0 96 0 - 7.0-9.7 HG LEU 26 - H GLY 94 far 0 97 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 7105 from nnoeabs.peaks (1.65, 7.81, 108.31 ppm; 4.80 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 93 + H GLY 94 OK 100 100 100 100 1.7-5.3 3.4/3044=81, 3.4/3032=81...(39) HB2 LEU 95 + H GLY 94 OK 87 92 95 99 4.5-6.4 3.9/7110=79, 4.6/9044=55...(26) HD2 LYS 93 + H GLY 94 OK 65 65 100 100 1.4-6.2 3.4/3044=81, 3.4/3032=81...(35) HB2 MET 68 + H GLY 94 OK 39 97 55 73 3.7-9.1 8430/8546=20...(10) HD2 LYS 24 - H GLY 94 poor 20 78 25 - 4.1-20.3 HG2 ARG 89 - H GLY 94 far 0 92 0 - 6.8-10.7 HB VAL 71 - H GLY 94 far 0 92 0 - 7.0-9.7 HB3 LEU 26 - H GLY 94 far 0 92 0 - 7.9-15.2 Violated in 0 structures by 0.00 A. Peak 7108 from nnoeabs.peaks (3.64, 7.81, 108.31 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + H GLY 94 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 92 + H GLY 94 OK 32 92 40 88 3.4-5.1 3.6/7096=36...(18) HD3 PRO 12 - H GLY 94 far 0 98 0 - 7.3-23.4 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (3.96, 7.81, 108.31 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + H GLY 94 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 29 - H GLY 94 far 0 92 0 - 6.8-12.6 Violated in 0 structures by 0.00 A. Peak 7110 from nnoeabs.peaks (7.54, 7.81, 108.31 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 95 + H GLY 94 OK 98 100 100 98 1.8-3.0 7112=85, 3.5/7108=33...(20) H ILE 91 - H GLY 94 far 10 99 10 - 4.5-6.0 H TRP 88 - H GLY 94 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 7111 from nnoeabs.peaks (7.54, 7.54, 118.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 95 + H LEU 95 OK 100 100 - 100 H TRP 88 + H TRP 88 OK 68 68 - 100 Peak 7112 from nnoeabs.peaks (7.81, 7.54, 118.97 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 94 + H LEU 95 OK 100 100 100 100 1.8-3.0 7110=100, 9044/7123=37...(20) H LEU 26 - H LEU 95 far 0 92 0 - 7.1-11.6 H TYR 27 - H LEU 95 far 0 99 0 - 8.1-12.7 H THR 110 - H TRP 88 far 0 62 0 - 8.8-10.4 H GLY 94 - H TRP 88 far 0 68 0 - 9.0-11.0 H THR 110 - H LEU 95 far 0 97 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 7113 from nnoeabs.peaks (3.64, 7.54, 118.97 ppm; 3.47 A): 2 out of 7 assignments used, quality = 1.00: * HA2 GLY 94 + H LEU 95 OK 99 100 100 99 2.7-3.6 3.5=95, 3.0/7110=60...(13) HA THR 92 + H LEU 95 OK 90 92 100 98 2.7-3.8 9067/7120=42...(24) HA ILE 83 - H TRP 88 poor 15 34 45 - 4.3-6.1 HA ARG 109 - H TRP 88 far 0 41 0 - 6.5-8.4 HD3 PRO 12 - H LEU 95 far 0 98 0 - 6.5-22.2 HA THR 92 - H TRP 88 far 0 57 0 - 7.1-9.6 HA ARG 109 - H LEU 95 far 0 71 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 7114 from nnoeabs.peaks (3.96, 7.54, 118.97 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HA3 GLY 94 + H LEU 95 OK 100 100 100 100 2.6-3.6 3.5=100 HA LYS 86 + H TRP 88 OK 35 42 100 81 2.8-3.2 3.6/7006=31, 2670=20...(13) HA LEU 29 - H LEU 95 far 0 92 0 - 5.8-10.4 HA PHE 106 - H TRP 88 far 0 68 0 - 6.1-9.3 HB3 SER 103 - H TRP 88 far 0 66 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 7115 from nnoeabs.peaks (4.27, 7.54, 118.97 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 95 + H LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 92 + H LEU 95 OK 25 63 45 90 4.3-5.5 3.0/7113=24, 2.1/9005=20...(23) HA ARG 89 - H TRP 88 far 0 46 0 - 5.4-5.9 HB THR 99 - H LEU 95 far 0 99 0 - 6.4-10.7 HA ARG 89 - H LEU 95 far 0 78 0 - 7.4-8.5 HB THR 99 - H TRP 88 far 0 66 0 - 7.8-14.6 HB THR 92 - H TRP 88 far 0 35 0 - 7.8-9.8 HA LEU 95 - H TRP 88 far 0 68 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (1.67, 7.54, 118.97 ppm; 3.57 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LEU 95 + H LEU 95 OK 100 100 100 100 2.1-3.6 3.9=77, 3.1/7120=56...(27) HB2 MET 68 + H LEU 95 OK 49 100 65 76 3.4-6.8 3121/3.0=23, ~10942=19...(14) HD3 LYS 93 + H LEU 95 OK 26 92 45 62 4.0-7.0 4.9/10105=25...(11) HD2 LYS 93 - H LEU 95 far 14 96 15 - 3.8-7.8 HG2 ARG 89 - H TRP 88 poor 14 68 20 - 4.5-7.6 HG LEU 97 - H LEU 95 far 0 87 0 - 5.6-8.4 HB VAL 71 - H LEU 95 far 0 100 0 - 6.4-9.2 HB2 ARG 145 - H TRP 88 far 0 67 0 - 7.3-25.0 HG LEU 26 - H LEU 95 far 0 76 0 - 7.3-12.6 HD3 LYS 93 - H TRP 88 far 0 57 0 - 7.5-13.6 HB2 LEU 95 - H TRP 88 far 0 68 0 - 7.8-14.5 HG LEU 97 - H TRP 88 far 0 53 0 - 8.1-12.6 HD2 LYS 93 - H TRP 88 far 0 61 0 - 8.7-14.0 HG13 ILE 136 - H TRP 88 far 0 61 0 - 8.9-13.8 HG2 ARG 89 - H LEU 95 far 0 100 0 - 9.1-11.6 HB2 PRO 57 - H LEU 95 far 0 90 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 7117 from nnoeabs.peaks (1.70, 7.54, 118.97 ppm; 3.43 A): 1 out of 15 assignments used, quality = 1.00: * HB3 LEU 95 + H LEU 95 OK 100 100 100 100 2.4-3.7 3.9=68, 3.1/7120=51...(26) HD2 LYS 93 - H LEU 95 far 11 71 15 - 3.8-7.8 HD2 LYS 86 - H TRP 88 far 10 68 15 - 4.8-5.5 HG3 ARG 89 - H TRP 88 far 5 46 10 - 4.9-7.4 HG LEU 97 - H LEU 95 far 0 85 0 - 5.6-8.4 HB3 ARG 109 - H TRP 88 far 0 51 0 - 6.1-9.0 HB2 LYS 85 - H TRP 88 far 0 67 0 - 6.3-7.4 HB3 LEU 95 - H TRP 88 far 0 68 0 - 7.1-13.7 HG LEU 26 - H LEU 95 far 0 93 0 - 7.3-12.6 HB3 GLU 81 - H TRP 88 far 0 42 0 - 7.5-10.5 HG LEU 97 - H TRP 88 far 0 51 0 - 8.1-12.6 HG3 ARG 89 - H LEU 95 far 0 78 0 - 8.3-11.7 HG LEU 66 - H LEU 95 far 0 81 0 - 8.6-13.5 HD2 LYS 93 - H TRP 88 far 0 41 0 - 8.7-14.0 HB3 ARG 144 - H TRP 88 far 0 37 0 - 9.3-25.8 Violated in 5 structures by 0.04 A. Peak 7118 from nnoeabs.peaks (1.76, 7.54, 118.97 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 95 + H LEU 95 OK 100 100 100 100 1.7-4.7 2.1/7120=61, 3143=61...(26) HG LEU 72 - H LEU 95 poor 16 68 35 67 3.1-6.6 2.1/7119=24, 2.1/9913=21...(15) HB3 MET 59 - H LEU 95 far 0 85 0 - 6.1-9.7 HB2 PRO 12 - H LEU 95 far 0 100 0 - 7.0-22.4 HB ILE 83 - H TRP 88 far 0 66 0 - 7.1-8.4 HG LEU 95 - H TRP 88 far 0 68 0 - 7.2-11.9 HG2 PRO 57 - H LEU 95 far 0 71 0 - 7.7-12.9 HB2 GLU 81 - H TRP 88 far 0 49 0 - 8.1-9.7 HG LEU 72 - H TRP 88 far 0 39 0 - 8.7-10.8 HB3 ARG 144 - H TRP 88 far 0 34 0 - 9.3-25.8 HB3 ARG 35 - H LEU 95 far 0 98 0 - 9.9-15.7 Violated in 9 structures by 0.50 A. Peak 7119 from nnoeabs.peaks (0.78, 7.54, 118.97 ppm; 3.21 A): 3 out of 14 assignments used, quality = 1.00: * QD2 LEU 95 + H LEU 95 OK 100 100 100 100 1.7-4.3 2.1/7118=53, 3151=51...(27) QD2 LEU 72 + H LEU 95 OK 69 90 85 90 2.1-6.4 8546/7110=23...(22) QD1 LEU 72 + H LEU 95 OK 23 83 35 79 2.4-6.1 8545/7110=22, 9913=20...(18) QG2 VAL 73 - H TRP 88 poor 9 46 20 - 4.1-6.6 QG2 VAL 73 - H LEU 95 far 0 78 0 - 5.4-8.7 QD1 LEU 79 - H TRP 88 far 0 67 0 - 6.2-9.0 QD2 LEU 95 - H TRP 88 far 0 68 0 - 6.8-11.4 QD2 LEU 72 - H TRP 88 far 0 56 0 - 7.2-9.9 QD1 LEU 72 - H TRP 88 far 0 49 0 - 7.4-10.1 QD1 ILE 136 - H TRP 88 far 0 48 0 - 8.5-12.4 QD1 LEU 79 - H LEU 95 far 0 100 0 - 8.6-13.0 QG2 THR 74 - H LEU 95 far 0 99 0 - 9.0-13.0 QG1 VAL 80 - H TRP 88 far 0 51 0 - 9.1-10.4 QG2 THR 74 - H TRP 88 far 0 66 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 7120 from nnoeabs.peaks (0.82, 7.54, 118.97 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + H LEU 95 OK 100 100 100 100 2.1-4.3 2.1/7118=60, 3159=56...(31) QD1 LEU 95 - H TRP 88 far 10 68 15 - 4.6-10.0 QG1 VAL 80 - H TRP 88 far 0 49 0 - 9.1-10.4 Violated in 13 structures by 0.16 A. Peak 7121 from nnoeabs.peaks (8.08, 7.54, 118.97 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 96 + H LEU 95 OK 100 100 100 100 2.0-3.0 7123=100, 7149/9098=42...(21) H ASN 96 - H TRP 88 far 0 68 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 7122 from nnoeabs.peaks (8.08, 8.08, 116.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + H ASN 96 OK 100 100 - 100 Peak 7123 from nnoeabs.peaks (7.54, 8.08, 116.13 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 95 + H ASN 96 OK 100 100 100 100 2.0-3.0 7121=81, 9098/7149=36...(21) H ILE 91 - H ASN 96 far 0 99 0 - 6.2-9.0 H TRP 88 - H ASN 96 far 0 100 0 - 8.9-13.3 Violated in 1 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (4.27, 8.08, 116.13 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + H ASN 96 OK 100 100 100 100 3.3-3.6 3.6=84, 3.0/7123=60...(17) HB THR 92 + H ASN 96 OK 46 63 85 86 2.7-5.2 3.0/9086=26...(17) HB THR 99 - H ASN 96 far 0 99 0 - 5.7-10.1 HA ARG 89 - H ASN 96 far 0 78 0 - 7.2-9.0 Violated in 4 structures by 0.01 A. Peak 7125 from nnoeabs.peaks (1.67, 8.08, 116.13 ppm; 3.64 A): 1 out of 9 assignments used, quality = 0.99: * HB2 LEU 95 + H ASN 96 OK 99 100 100 99 1.9-4.4 3.9/7123=52, 4.6=50...(22) HB2 MET 68 - H ASN 96 poor 20 100 20 - 3.5-8.1 HD2 LYS 93 - H ASN 96 far 10 96 10 - 4.1-8.7 HG LEU 97 - H ASN 96 far 9 87 10 - 4.6-7.5 HD3 LYS 93 - H ASN 96 far 5 92 5 - 4.6-7.4 HB VAL 71 - H ASN 96 far 0 100 0 - 7.7-11.7 HG LEU 26 - H ASN 96 far 0 76 0 - 8.0-13.9 HB2 PRO 57 - H ASN 96 far 0 90 0 - 8.0-13.5 HG2 ARG 89 - H ASN 96 far 0 100 0 - 9.2-11.7 Violated in 12 structures by 0.35 A. Peak 7126 from nnoeabs.peaks (1.70, 8.08, 116.13 ppm; 3.82 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 95 + H ASN 96 OK 100 100 100 100 2.3-4.5 7117/7123=65, 4.6=58...(21) HG LEU 97 - H ASN 96 far 13 85 15 - 4.6-7.5 HD2 LYS 93 - H ASN 96 far 7 71 10 - 4.1-8.7 HG LEU 26 - H ASN 96 far 0 93 0 - 8.0-13.9 HG3 ARG 89 - H ASN 96 far 0 78 0 - 8.0-12.0 HG LEU 66 - H ASN 96 far 0 81 0 - 8.0-14.9 HB3 ARG 109 - H ASN 96 far 0 85 0 - 8.5-16.9 HB ILE 58 - H ASN 96 far 0 100 0 - 9.5-14.6 Violated in 6 structures by 0.13 A. Peak 7127 from nnoeabs.peaks (1.76, 8.08, 116.13 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 95 + H ASN 96 OK 100 100 100 100 2.2-5.0 2.1/7129=75, 3.0/7125=70...(16) HG LEU 72 - H ASN 96 far 10 68 15 - 4.6-8.7 HB3 MET 59 - H ASN 96 far 8 85 10 - 4.4-8.5 HB2 PRO 12 - H ASN 96 far 0 100 0 - 6.0-21.0 HG2 PRO 57 - H ASN 96 far 0 71 0 - 6.2-12.8 Violated in 7 structures by 0.14 A. Peak 7128 from nnoeabs.peaks (0.78, 8.08, 116.13 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 95 + H ASN 96 OK 100 100 100 100 1.5-4.7 2.1/7127=61, 3.1/7125=57...(22) QD2 LEU 72 + H ASN 96 OK 43 90 55 86 4.0-8.0 11723/9087=25...(16) QD1 LEU 72 - H ASN 96 poor 17 83 20 - 4.5-7.9 QG2 VAL 73 - H ASN 96 far 0 78 0 - 6.2-10.5 QD1 LEU 79 - H ASN 96 far 0 100 0 - 7.4-14.4 QG2 THR 74 - H ASN 96 far 0 99 0 - 9.6-14.4 Violated in 4 structures by 0.06 A. Peak 7129 from nnoeabs.peaks (0.82, 8.08, 116.13 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + H ASN 96 OK 100 100 100 100 1.6-4.7 7120/7123=70...(27) Violated in 9 structures by 0.12 A. Peak 7130 from nnoeabs.peaks (4.38, 8.08, 116.13 ppm; 2.55 A): 1 out of 4 assignments used, quality = 0.98: * HA ASN 96 + H ASN 96 OK 98 100 100 98 2.3-2.9 3167=79, 7150/7149=34...(18) HA ASP 65 - H ASN 96 far 0 78 0 - 6.7-12.1 HB THR 18 - H ASN 96 far 0 99 0 - 8.0-23.1 HA ASP 30 - H ASN 96 far 0 96 0 - 8.3-16.9 Violated in 10 structures by 0.10 A. Peak 7131 from nnoeabs.peaks (2.74, 8.08, 116.13 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 96 + H ASN 96 OK 100 100 100 100 2.5-4.2 3174=99, 1.8/3181=68...(16) HE3 LYS 76 - H ASN 96 far 0 73 0 - 9.1-14.8 HE2 LYS 76 - H ASN 96 far 0 83 0 - 9.6-14.3 HB3 TYR 70 - H ASN 96 far 0 98 0 - 9.9-14.8 Violated in 16 structures by 0.42 A. Peak 7132 from nnoeabs.peaks (3.11, 8.08, 116.13 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 96 + H ASN 96 OK 100 100 100 100 2.7-4.0 3181=100, 1.8/7131=71...(16) HA ALA 105 - H ASN 96 far 0 100 0 - 6.6-11.9 HB3 HIS 10 - H ASN 96 far 0 97 0 - 9.3-27.0 Violated in 17 structures by 0.43 A. Peak 7134 from nnoeabs.peaks (7.60, 8.08, 116.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + H ASN 96 OK 98 100 100 98 3.4-4.8 7145/7131=69...(7) H LYS 93 + H ASN 96 OK 82 83 100 98 4.1-5.2 2.9/10090=57...(18) Violated in 8 structures by 0.09 A. Peak 7135 from nnoeabs.peaks (7.65, 8.08, 116.13 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 97 + H ASN 96 OK 100 100 100 100 1.8-3.8 7149=100, 7150/7130=56...(18) H LYS 93 + H ASN 96 OK 30 57 60 88 4.1-5.2 2.9/10090=37...(16) H LEU 66 - H ASN 96 far 0 95 0 - 7.5-12.8 Violated in 8 structures by 0.12 A. Peak 7136 from nnoeabs.peaks (6.80, 6.80, 113.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 96 + HD21 ASN 96 OK 100 100 - 100 Peak 7138 from nnoeabs.peaks (4.38, 6.80, 113.11 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.2-5.2 4.4=100 HA ASP 65 - HD21 ASN 96 far 12 78 15 - 4.4-16.7 HB THR 18 - HD21 ASN 96 far 5 99 5 - 5.8-22.7 HA ASP 30 - HD21 ASN 96 far 0 96 0 - 6.9-20.3 Violated in 1 structures by 0.02 A. Peak 7139 from nnoeabs.peaks (2.74, 6.80, 113.11 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.4-4.1 7145/1.7=77, 3.5=75...(9) HB3 TYR 70 - HD21 ASN 96 far 0 98 0 - 5.9-20.4 HE2 LYS 114 - HD21 ASN 96 far 0 81 0 - 8.7-27.9 HB2 PHE 38 - HD21 ASN 96 far 0 98 0 - 9.3-25.1 HE3 LYS 76 - HD21 ASN 96 far 0 73 0 - 9.4-19.5 HB3 GLU 120 - HD21 ASN 96 far 0 96 0 - 9.8-24.9 Violated in 20 structures by 0.59 A. Peak 7140 from nnoeabs.peaks (3.11, 6.80, 113.11 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.4-4.1 3.5=79, 7146/1.7=77...(9) HA ALA 105 - HD21 ASN 96 far 0 100 0 - 4.8-16.5 HB3 HIS 10 - HD21 ASN 96 far 0 97 0 - 5.0-25.0 HB3 PHE 106 - HD21 ASN 96 far 0 96 0 - 7.6-21.3 HD2 ARG 109 - HD21 ASN 96 far 0 100 0 - 9.1-22.9 HA LEU 79 - HD21 ASN 96 far 0 95 0 - 9.7-22.3 Violated in 20 structures by 0.66 A. Peak 7141 from nnoeabs.peaks (7.60, 6.80, 113.11 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HD21 ASN 96 OK 100 100 100 100 1.7-1.7 1.7=100 H LYS 93 - HD21 ASN 96 far 0 83 0 - 5.7-9.8 Violated in 0 structures by 0.00 A. Peak 7142 from nnoeabs.peaks (7.60, 7.60, 113.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 96 + HD22 ASN 96 OK 100 100 - 100 Peak 7144 from nnoeabs.peaks (4.38, 7.60, 113.11 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.6-4.4 3175/7145=85, 4.4=85...(8) HA ASP 65 - HD22 ASN 96 far 12 78 15 - 4.3-15.6 HB THR 18 - HD22 ASN 96 far 0 99 0 - 6.4-21.8 HA ASP 30 - HD22 ASN 96 far 0 96 0 - 7.6-20.0 Violated in 2 structures by 0.02 A. Peak 7145 from nnoeabs.peaks (2.74, 7.60, 113.11 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ASN 96 + HD22 ASN 96 OK 99 100 100 99 2.1-3.5 3179=86, 1.8/7146=65...(6) HB3 TYR 70 - HD22 ASN 96 far 0 98 0 - 7.3-18.9 HE2 LYS 114 - HD22 ASN 96 far 0 81 0 - 8.3-26.5 HB2 PHE 38 - HD22 ASN 96 far 0 98 0 - 10.0-23.9 Violated in 10 structures by 0.16 A. Peak 7146 from nnoeabs.peaks (3.11, 7.60, 113.11 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASN 96 + HD22 ASN 96 OK 100 100 100 100 2.1-3.6 3186=90, 1.8/7145=70...(6) HA ALA 105 - HD22 ASN 96 far 0 100 0 - 5.8-15.0 HB3 HIS 10 - HD22 ASN 96 far 0 97 0 - 6.4-25.0 HB3 PHE 106 - HD22 ASN 96 far 0 96 0 - 8.1-20.2 HD2 ARG 109 - HD22 ASN 96 far 0 100 0 - 9.3-21.4 HA LEU 79 - HD22 ASN 96 far 0 95 0 - 9.4-20.6 Violated in 15 structures by 0.33 A. Peak 7147 from nnoeabs.peaks (6.80, 7.60, 113.11 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 67 - HD22 ASN 96 far 0 89 0 - 4.9-15.0 HZ2 TRP 88 - HD22 ASN 96 far 0 83 0 - 6.7-19.8 QE TYR 112 - HD22 ASN 96 far 0 81 0 - 6.7-17.3 Violated in 0 structures by 0.00 A. Peak 7148 from nnoeabs.peaks (7.65, 7.65, 117.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 97 + H LEU 97 OK 100 100 - 100 Peak 7149 from nnoeabs.peaks (8.08, 7.65, 117.93 ppm; 2.95 A): 1 out of 1 assignment used, quality = 0.99: * H ASN 96 + H LEU 97 OK 99 100 100 99 1.8-3.8 7135=71, 7130/7150=53...(18) Violated in 9 structures by 0.21 A. Peak 7150 from nnoeabs.peaks (4.38, 7.65, 117.93 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.98: * HA ASN 96 + H LEU 97 OK 98 100 100 98 2.2-3.6 3173=70, 7130/7149=54...(12) HA ASP 65 - H LEU 97 far 0 78 0 - 5.0-11.5 HB THR 18 - H LEU 97 far 0 99 0 - 8.5-22.6 HA ASP 30 - H LEU 97 far 0 96 0 - 9.8-18.9 Violated in 17 structures by 0.31 A. Peak 7151 from nnoeabs.peaks (2.74, 7.65, 117.93 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + H LEU 97 OK 100 100 100 100 1.9-4.7 3180=100, 1.8/3187=85...(10) HB3 TYR 70 - H LEU 97 far 0 98 0 - 9.5-15.4 Violated in 10 structures by 0.16 A. Peak 7152 from nnoeabs.peaks (3.11, 7.65, 117.93 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 96 + H LEU 97 OK 100 100 100 100 1.5-4.5 3187=100, 1.8/3180=79...(15) HA ALA 105 - H LEU 97 far 0 100 0 - 5.7-11.6 HB3 HIS 10 - H LEU 97 far 0 97 0 - 7.9-25.6 HB3 PHE 106 - H LEU 97 far 0 96 0 - 9.4-16.4 Violated in 8 structures by 0.16 A. Peak 7155 from nnoeabs.peaks (4.55, 7.65, 117.93 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 97 + H LEU 97 OK 100 100 100 100 2.6-2.9 2.9=100 HA MET 59 - H LEU 97 far 5 99 5 - 4.2-8.9 HA PRO 98 - H LEU 97 far 0 100 0 - 5.1-6.1 HA GLU 28 - H LEU 97 far 0 100 0 - 7.8-16.7 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (1.60, 7.65, 117.93 ppm; 2.99 A): 2 out of 7 assignments used, quality = 0.99: * HB2 LEU 97 + H LEU 97 OK 98 100 100 98 2.4-3.8 1.8/7157=59, 3195=51...(20) HB3 LEU 64 + H LEU 97 OK 30 97 40 77 2.4-7.8 9131/9102=19...(19) HD2 LYS 24 - H LEU 97 far 8 76 10 - 3.1-16.8 HG LEU 108 - H LEU 97 far 0 100 0 - 5.1-9.5 HD3 LYS 61 - H LEU 97 far 0 96 0 - 7.7-14.3 HD2 LYS 61 - H LEU 97 far 0 96 0 - 8.2-12.8 HG3 ARG 109 - H LEU 97 far 0 65 0 - 9.7-16.8 Violated in 12 structures by 0.33 A. Peak 7157 from nnoeabs.peaks (1.26, 7.65, 117.93 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + H LEU 97 OK 100 100 100 100 2.2-3.6 3202=62, 1.8/7156=60...(20) QB ALA 104 - H LEU 97 far 11 73 15 - 1.8-7.3 QG2 THR 99 - H LEU 97 far 5 100 5 - 4.1-8.4 HG12 ILE 101 - H LEU 97 far 3 68 5 - 3.9-10.2 QG2 THR 102 - H LEU 97 far 0 97 0 - 7.2-12.7 HG2 LYS 61 - H LEU 97 far 0 99 0 - 8.2-14.4 HG12 ILE 58 - H LEU 97 far 0 63 0 - 8.9-14.1 HG3 LYS 61 - H LEU 97 far 0 100 0 - 9.6-14.3 Violated in 3 structures by 0.05 A. Peak 7158 from nnoeabs.peaks (1.68, 7.65, 117.93 ppm; 2.89 A): 3 out of 9 assignments used, quality = 0.88: * HG LEU 97 + H LEU 97 OK 77 100 80 97 3.4-4.7 3.0/7157=40, 2.1/7160=35...(20) HB3 LEU 95 + H LEU 97 OK 30 85 45 78 2.2-7.1 3.9/9098=26, 4.6/7149=23...(15) HB2 LEU 95 + H LEU 97 OK 24 87 35 80 3.8-7.4 3.9/9098=26...(14) HD2 LYS 93 - H LEU 97 far 0 99 0 - 5.2-10.0 HB2 MET 68 - H LEU 97 far 0 78 0 - 5.7-10.2 HG2 ARG 89 - H LEU 97 far 0 87 0 - 7.9-11.9 HG LEU 26 - H LEU 97 far 0 100 0 - 8.0-14.7 HB ILE 58 - H LEU 97 far 0 89 0 - 8.6-13.0 HB VAL 71 - H LEU 97 far 0 87 0 - 9.7-13.0 Violated in 12 structures by 0.55 A. Peak 7159 from nnoeabs.peaks (0.85, 7.65, 117.93 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + H LEU 97 OK 100 100 100 100 1.7-4.2 3.1/7157=50, 3216=49...(22) QD1 LEU 64 + H LEU 97 OK 53 95 60 93 2.0-6.9 3216=23, 3207/7157=18...(26) QG2 ILE 56 - H LEU 97 far 0 85 0 - 5.2-9.7 Violated in 3 structures by 0.07 A. Peak 7160 from nnoeabs.peaks (0.88, 7.65, 117.93 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 97 + H LEU 97 OK 100 100 100 100 1.5-4.2 3223=58, 3226/7157=52...(28) QD1 LEU 64 + H LEU 97 OK 40 81 60 82 2.0-6.9 3208/7157=15...(25) QD1 ILE 101 - H LEU 97 far 15 100 15 - 3.1-7.3 QG2 ILE 101 - H LEU 97 far 10 100 10 - 3.2-8.5 QG1 VAL 63 - H LEU 97 far 3 68 5 - 4.2-9.9 QG2 ILE 56 - H LEU 97 far 0 92 0 - 5.2-9.7 Violated in 1 structures by 0.02 A. Peak 7161 from nnoeabs.peaks (8.31, 8.31, 113.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 99 + H THR 99 OK 100 100 - 100 H THR 18 + H THR 18 OK 81 81 - 100 Peak 7162 from nnoeabs.peaks (4.55, 8.31, 113.66 ppm; 3.02 A): 1 out of 9 assignments used, quality = 0.99: * HA PRO 98 + H THR 99 OK 99 100 100 99 2.2-3.6 3257=95, 2.3/3265=39...(13) HA LEU 97 - H THR 99 poor 11 100 30 36 3.3-6.6 4.8/3257=22, 9159/3295=4...(8) HA GLU 28 - H THR 18 far 4 88 5 - 4.0-17.7 HA MET 59 - H THR 99 far 0 95 0 - 5.1-9.9 HA HIS 14 - H THR 18 far 0 44 0 - 5.9-12.2 HA MET 59 - H THR 18 far 0 79 0 - 8.0-17.5 HA LEU 97 - H THR 18 far 0 86 0 - 8.2-18.8 HA PRO 98 - H THR 18 far 0 88 0 - 8.6-19.0 HA GLU 28 - H THR 99 far 0 100 0 - 10.0-18.4 Violated in 5 structures by 0.11 A. Peak 7163 from nnoeabs.peaks (2.35, 8.31, 113.66 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + H THR 99 OK 100 100 100 100 1.6-4.4 3265=100, 2.3/3257=87...(15) HG3 MET 11 - H THR 99 far 6 63 10 - 3.7-20.1 HG3 MET 11 - H THR 18 far 0 49 0 - 9.2-19.0 HB2 PRO 98 - H THR 18 far 0 88 0 - 9.8-18.7 Violated in 9 structures by 0.12 A. Peak 7164 from nnoeabs.peaks (1.95, 8.31, 113.66 ppm; 4.24 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 98 + H THR 99 OK 100 100 100 100 3.1-4.7 4.2=100 HB2 LYS 61 - H THR 18 far 13 86 15 - 4.4-14.4 HG2 PRO 12 - H THR 99 far 7 71 10 - 4.9-16.5 HG3 PRO 12 - H THR 99 far 6 63 10 - 4.6-18.2 HB3 MET 11 - H THR 99 far 0 97 0 - 5.7-18.6 HB2 GLN 62 - H THR 99 far 0 71 0 - 5.9-11.5 HB2 GLN 62 - H THR 18 far 0 56 0 - 6.0-12.2 HB2 ARG 89 - H THR 99 far 0 87 0 - 6.2-10.8 HB3 MET 11 - H THR 18 far 0 81 0 - 6.6-17.2 HB ILE 56 - H THR 18 far 0 87 0 - 7.2-18.1 HG2 PRO 12 - H THR 18 far 0 56 0 - 7.5-14.0 HG3 PRO 12 - H THR 18 far 0 49 0 - 8.0-13.6 HB3 PRO 98 - H THR 18 far 0 88 0 - 8.6-17.0 HB2 LYS 61 - H THR 99 far 0 99 0 - 8.9-12.0 Violated in 10 structures by 0.16 A. Peak 7165 from nnoeabs.peaks (2.04, 8.31, 113.66 ppm; 6.20 A): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 98 + H THR 99 OK 100 100 100 100 2.5-5.8 2.3/3265=100...(17) HG3 PRO 98 + H THR 99 OK 96 96 100 100 1.9-5.8 2.3/3265=100...(16) HB3 GLN 62 - H THR 18 poor 18 60 30 - 7.1-12.9 HB2 GLU 90 - H THR 99 far 4 85 5 - 6.2-12.7 HB3 GLN 62 - H THR 99 lone 2 76 35 9 5.4-10.5 3253/3257=4, 3269/3273=3 HB3 LYS 61 - H THR 18 lone 0 49 45 2 5.5-13.2 HG2 PRO 98 - H THR 18 far 0 88 0 - 8.1-18.5 HG3 PRO 98 - H THR 18 far 0 80 0 - 9.1-18.7 HB3 LYS 61 - H THR 99 far 0 63 0 - 9.4-12.5 HB2 LEU 26 - H THR 18 far 0 51 0 - 9.4-21.9 Violated in 0 structures by 0.00 A. Peak 7166 from nnoeabs.peaks (2.06, 8.31, 113.66 ppm; 6.80 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 98 + H THR 99 OK 100 100 100 100 1.9-5.8 2.3/7163=100...(15) HG2 PRO 98 + H THR 99 OK 96 96 100 100 2.5-5.8 2.3/7163=100...(17) HB3 GLN 62 - H THR 99 lone 5 97 50 11 5.4-10.5 3254/3257=4, 3269/3273=3 HG2 PRO 98 - H THR 18 far 4 80 5 - 8.1-18.5 HB3 LYS 61 - H THR 18 lone 1 74 50 2 5.5-13.2 HB3 GLN 62 - H THR 18 lone 1 81 40 3 7.1-12.9 HG3 PRO 98 - H THR 18 far 0 88 0 - 9.1-18.7 HB3 LYS 61 - H THR 99 far 0 90 0 - 9.4-12.5 HB2 LEU 26 - H THR 18 far 0 76 0 - 9.4-21.9 Violated in 0 structures by 0.00 A. Peak 7169 from nnoeabs.peaks (4.10, 8.31, 113.66 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + H THR 99 OK 100 100 100 100 2.3-2.9 3.0=100 HA GLU 90 - H THR 99 far 3 68 5 - 3.4-10.9 Violated in 0 structures by 0.00 A. Peak 7170 from nnoeabs.peaks (4.27, 8.31, 113.66 ppm; 4.15 A): 3 out of 6 assignments used, quality = 1.00: * HB THR 99 + H THR 99 OK 100 100 100 100 2.1-3.8 3.8=100 HA THR 18 + H THR 18 OK 58 58 100 100 2.3-2.9 3.0=100 HB THR 92 + H THR 99 OK 51 78 85 77 3.4-6.0 ~10163=36, ~10120=33...(9) HA ARG 89 - H THR 99 far 6 63 10 - 4.5-8.3 HA LEU 95 - H THR 99 far 0 99 0 - 8.5-11.7 HA LEU 95 - H THR 18 far 0 86 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 7171 from nnoeabs.peaks (1.26, 8.31, 113.66 ppm; 3.52 A): 2 out of 15 assignments used, quality = 1.00: * QG2 THR 99 + H THR 99 OK 100 100 100 100 2.1-3.8 3300=100, 3301/3.0=73...(13) QB ALA 104 + H THR 99 OK 28 78 70 51 1.8-6.1 3293/3.0=19, ~10161=14...(7) HG12 ILE 101 - H THR 99 poor 9 63 50 29 3.8-7.8 8305/3265=15, 7177/4.6=6...(5) HB3 LEU 97 - H THR 99 poor 9 100 25 36 2.8-7.6 9139/3257=9, 3.1/1848=7...(9) HG12 ILE 58 - H THR 18 far 3 53 5 - 3.1-16.2 HG2 LYS 61 - H THR 18 far 0 86 0 - 5.1-14.8 HG3 LYS 61 - H THR 18 far 0 88 0 - 5.4-14.5 QG2 THR 102 - H THR 18 far 0 83 0 - 6.4-21.3 QG2 THR 102 - H THR 99 far 0 98 0 - 6.8-9.5 HG2 LYS 61 - H THR 99 far 0 99 0 - 7.4-13.8 HG3 LYS 61 - H THR 99 far 0 100 0 - 8.5-13.4 HG12 ILE 101 - H THR 18 far 0 49 0 - 8.5-21.2 HB3 LEU 97 - H THR 18 far 0 87 0 - 9.3-21.7 HB3 LEU 87 - H THR 99 far 0 68 0 - 9.5-14.4 QG2 THR 99 - H THR 18 far 0 88 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 7173 from nnoeabs.peaks (7.73, 7.73, 114.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 100 + H SER 100 OK 100 100 - 100 Peak 7175 from nnoeabs.peaks (4.10, 7.73, 114.05 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + H SER 100 OK 100 100 100 100 2.9-3.6 3.6=100 HA GLU 90 - H SER 100 far 0 68 0 - 5.6-13.3 Violated in 0 structures by 0.00 A. Peak 7176 from nnoeabs.peaks (4.27, 7.73, 114.05 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 99 + H SER 100 OK 98 100 100 98 3.3-4.6 4.4=74, 3296/3.6=71...(9) HB THR 92 - H SER 100 far 0 78 0 - 5.5-8.3 HA ARG 89 - H SER 100 far 0 63 0 - 5.9-9.5 Violated in 11 structures by 0.13 A. Peak 7177 from nnoeabs.peaks (1.26, 7.73, 114.05 ppm; 4.55 A): 3 out of 7 assignments used, quality = 1.00: * QG2 THR 99 + H SER 100 OK 100 100 100 100 1.9-3.5 4.0=100 QB ALA 104 + H SER 100 OK 60 78 100 76 3.1-5.7 9199/9166=31...(10) HG12 ILE 101 + H SER 100 OK 52 63 85 97 3.7-6.3 3.0/9166=69, 4.7/7181=49...(13) HB3 LEU 97 - H SER 100 far 15 100 15 - 5.3-9.4 QG2 THR 102 - H SER 100 far 0 98 0 - 6.2-8.2 HG2 LYS 61 - H SER 100 far 0 99 0 - 7.2-13.3 HG3 LYS 61 - H SER 100 far 0 100 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 7178 from nnoeabs.peaks (4.30, 7.73, 114.05 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 100 + H SER 100 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 89 - H SER 100 far 0 98 0 - 5.9-9.5 HA PRO 12 - H SER 100 far 0 78 0 - 8.6-20.5 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (3.83, 7.73, 114.05 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + H SER 100 OK 100 100 100 100 2.2-3.6 4.1=90, 3307/2.9=82...(13) HA ALA 104 - H SER 100 far 5 98 5 - 5.0-8.5 Violated in 0 structures by 0.00 A. Peak 7180 from nnoeabs.peaks (4.01, 7.73, 114.05 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 100 + H SER 100 OK 100 100 100 100 2.2-3.9 4.1=98, 3308/2.9=85...(12) HB THR 107 - H SER 100 far 0 100 0 - 7.3-11.7 HB2 SER 103 - H SER 100 far 0 100 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 7181 from nnoeabs.peaks (7.43, 7.73, 114.05 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + H SER 100 OK 100 100 100 100 1.7-3.4 7183=81, 7184/2.9=78...(14) Violated in 0 structures by 0.00 A. Peak 7182 from nnoeabs.peaks (7.43, 7.43, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + H ILE 101 OK 100 100 - 100 Peak 7183 from nnoeabs.peaks (7.73, 7.43, 121.94 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * H SER 100 + H ILE 101 OK 100 100 100 100 1.7-3.4 7181=100, 2.9/7184=85...(14) H GLN 62 - H ILE 101 far 0 100 0 - 7.1-10.7 H GLU 90 - H ILE 101 far 0 63 0 - 7.6-13.7 Violated in 0 structures by 0.00 A. Peak 7184 from nnoeabs.peaks (4.30, 7.43, 121.94 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.99: * HA SER 100 + H ILE 101 OK 99 100 100 99 2.7-3.5 3.6=86, 2.9/7181=39...(10) HA ARG 89 - H ILE 101 far 0 98 0 - 5.0-10.2 HA PRO 12 - H ILE 101 far 0 78 0 - 7.7-20.3 HA THR 18 - H ILE 101 far 0 95 0 - 9.6-22.8 Violated in 12 structures by 0.05 A. Peak 7185 from nnoeabs.peaks (3.83, 7.43, 121.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 100 + H ILE 101 OK 99 100 100 99 2.7-4.7 4.5=99 HA ALA 104 + H ILE 101 OK 76 98 80 97 4.5-7.1 2.1/10193=48...(10) Violated in 1 structures by 0.00 A. Peak 7186 from nnoeabs.peaks (4.01, 7.43, 121.94 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.99: * HB3 SER 100 + H ILE 101 OK 99 100 100 99 2.9-4.7 4.5=99 HB2 SER 103 - H ILE 101 far 0 100 0 - 6.8-10.1 HB THR 107 - H ILE 101 far 0 100 0 - 7.0-9.3 HA VAL 63 - H ILE 101 far 0 93 0 - 9.1-13.1 Violated in 4 structures by 0.03 A. Peak 7187 from nnoeabs.peaks (4.21, 7.43, 121.94 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + H ILE 101 OK 100 100 100 100 2.7-2.9 3.0=100 HA THR 102 - H ILE 101 far 5 100 5 - 4.9-6.2 HB THR 102 - H ILE 101 far 0 83 0 - 6.5-7.6 HA LYS 93 - H ILE 101 far 0 100 0 - 6.7-12.1 Violated in 0 structures by 0.00 A. Peak 7188 from nnoeabs.peaks (1.90, 7.43, 121.94 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 101 + H ILE 101 OK 100 100 100 100 2.1-3.7 3328=68, 2.1/3336=46...(28) HB2 MET 59 - H ILE 101 far 0 87 0 - 4.8-10.5 HG3 PRO 12 - H ILE 101 far 0 78 0 - 5.0-19.1 HB3 ARG 89 - H ILE 101 far 0 100 0 - 5.7-11.2 HG2 PRO 12 - H ILE 101 far 0 71 0 - 6.2-18.1 HB3 LYS 93 - H ILE 101 far 0 97 0 - 6.7-13.6 HB2 GLN 62 - H ILE 101 far 0 71 0 - 6.7-13.0 HB2 LYS 24 - H ILE 101 far 0 100 0 - 8.7-21.2 Violated in 8 structures by 0.19 A. Peak 7189 from nnoeabs.peaks (0.88, 7.43, 121.94 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 101 + H ILE 101 OK 100 100 100 100 1.6-3.9 3336=89, 2.1/7188=81...(31) QD1 ILE 101 + H ILE 101 OK 100 100 100 100 1.7-4.4 3360=82, 2.1/7191=74...(32) QD1 LEU 97 - H ILE 101 poor 20 100 20 - 3.0-8.6 QD1 LEU 64 - H ILE 101 far 0 76 0 - 6.9-11.8 QG1 VAL 63 - H ILE 101 far 0 73 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 7190 from nnoeabs.peaks (1.23, 7.43, 121.94 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H ILE 101 OK 100 100 100 100 2.2-4.4 3344=93, 1.8/7191=79...(25) QG2 THR 99 + H ILE 101 OK 58 63 100 92 3.8-5.1 9161/7184=45...(10) HB3 LEU 97 - H ILE 101 far 0 68 0 - 5.1-8.6 QG2 THR 107 - H ILE 101 far 0 97 0 - 6.0-9.2 HG3 LYS 61 - H ILE 101 far 0 63 0 - 8.3-12.5 Violated in 5 structures by 0.04 A. Peak 7191 from nnoeabs.peaks (1.49, 7.43, 121.94 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + H ILE 101 OK 100 100 100 100 1.6-3.9 3352=86, 1.8/3344=63...(22) Violated in 6 structures by 0.05 A. Peak 7192 from nnoeabs.peaks (0.89, 7.43, 121.94 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 101 + H ILE 101 OK 100 100 100 100 1.7-4.4 3360=82, 2.1/7191=74...(32) QG2 ILE 101 + H ILE 101 OK 100 100 100 100 1.6-3.9 3336=89, 2.1/7188=81...(31) QD1 LEU 97 - H ILE 101 poor 20 100 20 - 3.0-8.6 QD1 LEU 64 - H ILE 101 far 0 68 0 - 6.9-11.8 QD2 LEU 29 - H ILE 101 far 0 60 0 - 9.8-18.4 QG1 VAL 63 - H ILE 101 far 0 81 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 7194 from nnoeabs.peaks (8.24, 8.24, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 102 + H THR 102 OK 100 100 - 100 Peak 7196 from nnoeabs.peaks (4.21, 8.24, 120.14 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: * HA ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.9 3.6=100 HA THR 102 + H THR 102 OK 100 100 100 100 2.5-2.9 3.0=100 HB THR 102 + H THR 102 OK 83 83 100 100 2.5-3.5 3.9=100 HA LYS 93 - H THR 102 far 0 100 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 7197 from nnoeabs.peaks (1.90, 8.24, 120.14 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 101 + H THR 102 OK 100 100 100 100 1.6-4.5 4.3=100 HB2 MET 59 - H THR 102 poor 18 87 35 58 5.4-10.5 3362/10172=21...(7) HG3 PRO 12 - H THR 102 far 12 78 15 - 6.6-21.3 HG2 PRO 12 - H THR 102 far 11 71 15 - 7.5-20.0 HB2 GLN 62 - H THR 102 far 0 71 0 - 8.8-15.7 HB3 ARG 89 - H THR 102 far 0 100 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 7198 from nnoeabs.peaks (0.88, 8.24, 120.14 ppm; 5.35 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 101 + H THR 102 OK 100 100 100 100 1.7-4.0 4.1=100 QD1 ILE 101 + H THR 102 OK 100 100 100 100 2.6-5.2 3361/3.6=92, 3360/4.6=70...(24) QD1 LEU 97 - H THR 102 poor 16 100 30 54 5.0-11.1 10132/4.3=22...(12) QD1 LEU 64 - H THR 102 far 0 76 0 - 7.8-11.5 QG2 ILE 56 - H THR 102 far 0 89 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 7199 from nnoeabs.peaks (1.23, 8.24, 120.14 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H THR 102 OK 100 100 100 100 2.0-5.2 3324/3.6=100...(15) QG2 THR 107 + H THR 102 OK 48 97 75 66 5.7-9.0 11044/3401=29...(6) QG2 THR 99 + H THR 102 OK 33 63 85 63 7.2-8.7 7190/4.6=35...(4) HB3 LEU 97 - H THR 102 far 10 68 15 - 5.2-11.5 HG3 LYS 61 - H THR 102 far 0 63 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 7201 from nnoeabs.peaks (0.89, 8.24, 120.14 ppm; 5.35 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 101 + H THR 102 OK 100 100 100 100 2.6-5.2 3361/3.6=92, 3360/4.6=70...(24) QG2 ILE 101 + H THR 102 OK 100 100 100 100 1.7-4.0 4.1=100 QD1 LEU 97 - H THR 102 poor 16 100 30 53 5.0-11.1 10132/4.3=22...(11) QD1 LEU 64 - H THR 102 far 0 68 0 - 7.8-11.5 QG2 ILE 56 - H THR 102 far 0 83 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 7202 from nnoeabs.peaks (4.21, 8.24, 120.14 ppm; 4.36 A): 3 out of 5 assignments used, quality = 1.00: * HA THR 102 + H THR 102 OK 100 100 100 100 2.5-2.9 3.0=100 HA ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.9 3.6=100 HB THR 102 + H THR 102 OK 87 87 100 100 2.5-3.5 3.9=100 HB THR 92 - H THR 102 far 0 60 0 - 6.5-11.5 HA LYS 93 - H THR 102 far 0 100 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 7203 from nnoeabs.peaks (4.23, 8.24, 120.14 ppm; 4.30 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 102 + H THR 102 OK 100 100 100 100 2.5-3.5 3.9=100 HA THR 102 + H THR 102 OK 87 87 100 100 2.5-2.9 3.0=100 HA ILE 101 + H THR 102 OK 83 83 100 100 2.1-2.9 3.6=100 HB THR 92 - H THR 102 far 0 97 0 - 6.5-11.5 HA LYS 93 - H THR 102 far 0 92 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 7204 from nnoeabs.peaks (1.27, 8.24, 120.14 ppm; 4.33 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 102 + H THR 102 OK 100 100 100 100 1.7-3.5 4.0=100 QB ALA 104 + H THR 102 OK 82 95 90 96 3.4-6.2 9199/4.3=41...(12) HB3 LEU 97 - H THR 102 far 5 97 5 - 5.2-11.5 QG2 THR 99 - H THR 102 far 0 98 0 - 7.2-8.7 HG2 LYS 61 - H THR 102 far 0 100 0 - 8.1-14.4 HG3 LYS 61 - H THR 102 far 0 98 0 - 9.8-14.3 HG12 ILE 58 - H THR 102 far 0 89 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (8.40, 8.40, 115.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 103 + H SER 103 OK 100 100 - 100 H LEU 116 + H LEU 116 OK 38 38 - 100 Peak 7208 from nnoeabs.peaks (4.21, 8.40, 115.87 ppm; 6.45 A): 4 out of 8 assignments used, quality = 1.00: * HA THR 102 + H SER 103 OK 100 100 100 100 2.6-3.6 3.6=100 HA ILE 101 + H SER 103 OK 89 100 100 89 3.6-5.8 3361/10541=44...(7) HB THR 102 + H SER 103 OK 87 87 100 100 2.0-4.7 4.6=100 HA PHE 43 + H LEU 116 OK 27 41 95 69 5.8-8.0 10828/5.0=29...(9) HB THR 92 - H SER 103 far 6 60 10 - 7.7-10.3 HA PHE 67 - H LEU 116 far 4 36 10 - 7.6-11.5 HA PHE 45 - H LEU 116 far 3 52 5 - 7.9-11.6 HA CYS 121 - H LEU 116 far 0 25 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 7209 from nnoeabs.peaks (4.23, 8.40, 115.87 ppm; 6.45 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 102 + H SER 103 OK 100 100 100 100 2.0-4.7 4.6=100 HA THR 102 + H SER 103 OK 87 87 100 100 2.6-3.6 3.6=100 HA ILE 101 + H SER 103 OK 73 83 100 89 3.6-5.8 4.1/10541=39...(7) HB THR 92 - H SER 103 far 10 97 10 - 7.7-10.3 HA PHE 45 - H LEU 116 far 2 43 5 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 7210 from nnoeabs.peaks (1.27, 8.40, 115.87 ppm; 5.93 A): 2 out of 6 assignments used, quality = 1.00: * QG2 THR 102 + H SER 103 OK 100 100 100 100 1.8-3.9 4.2=100 QB ALA 104 + H SER 103 OK 89 95 100 95 3.5-5.0 9205/3.0=82, 7204/4.6=34...(8) QG2 THR 99 - H SER 103 poor 10 98 25 39 6.4-10.5 9155/10541=36...(3) HB3 LEU 97 - H SER 103 far 5 97 5 - 7.4-11.2 HB2 LEU 132 - H LEU 116 far 0 50 0 - 8.2-10.0 HG2 LYS 61 - H SER 103 far 0 100 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 7211 from nnoeabs.peaks (4.47, 8.40, 115.87 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 103 + H SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 44 - H LEU 116 far 0 52 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 7212 from nnoeabs.peaks (4.01, 8.40, 115.87 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HB2 SER 103 + H SER 103 OK 100 100 100 100 3.0-3.9 4.1=100 HB THR 107 + H SER 103 OK 74 100 100 74 4.6-7.3 7218/4.6=42...(6) HA MET 113 + H LEU 116 OK 45 45 100 99 2.6-4.9 10186/4.5=77...(10) HA LYS 114 + H LEU 116 OK 42 45 100 93 3.8-5.6 3.6/7433=51, 3.0/9312=50...(10) HB3 SER 100 - H SER 103 poor 11 100 40 28 6.6-10.4 9179/10541=10...(5) HA LEU 69 - H LEU 116 far 2 44 5 - 8.2-11.6 HA VAL 63 - H SER 103 far 0 93 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 7213 from nnoeabs.peaks (3.96, 8.40, 115.87 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 103 + H SER 103 OK 100 100 100 100 2.2-4.2 4.1=100 HA PHE 106 + H SER 103 OK 92 100 95 97 7.2-8.4 ~9216=70, ~10149=69...(7) HA ALA 60 - H SER 103 poor 17 99 50 34 5.8-10.9 8317/10541=21, 8317/10188=14 Violated in 0 structures by 0.00 A. Peak 7215 from nnoeabs.peaks (8.00, 8.00, 124.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 104 + H ALA 104 OK 100 100 - 100 Peak 7217 from nnoeabs.peaks (4.47, 8.00, 124.10 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + H ALA 104 OK 100 100 100 100 2.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 7218 from nnoeabs.peaks (4.01, 8.00, 124.10 ppm; 4.90 A): 2 out of 4 assignments used, quality = 1.00: * HB2 SER 103 + H ALA 104 OK 100 100 100 100 4.1-4.5 4.6=100 HB THR 107 + H ALA 104 OK 100 100 100 100 4.2-5.8 3453/2.8=89, 9203/2.9=85...(11) HB3 SER 100 - H ALA 104 far 5 100 5 - 6.1-9.5 HA VAL 63 - H ALA 104 far 0 93 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 7219 from nnoeabs.peaks (3.96, 8.00, 124.10 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 103 + H ALA 104 OK 100 100 100 100 3.4-4.7 4.6=100 HA PHE 106 + H ALA 104 OK 33 100 35 95 6.4-7.3 9232/10210=49, ~9226=48...(8) HA ALA 60 - H ALA 104 far 5 99 5 - 6.5-9.8 Violated in 0 structures by 0.00 A. Peak 7220 from nnoeabs.peaks (3.84, 8.00, 124.10 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H ALA 104 OK 100 100 100 100 2.6-2.9 2.8=100 HB2 SER 100 - H ALA 104 far 0 98 0 - 5.8-10.4 Violated in 0 structures by 0.00 A. Peak 7221 from nnoeabs.peaks (1.28, 8.00, 124.10 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 104 + H ALA 104 OK 100 100 100 100 2.1-2.3 2.9=100 QG2 THR 102 - H ALA 104 poor 20 95 40 53 3.5-5.1 10187/3.6=22...(8) HB3 LEU 97 - H ALA 104 far 0 73 0 - 4.8-9.7 QG2 THR 99 - H ALA 104 far 0 78 0 - 5.1-9.6 HG3 LYS 24 - H ALA 104 far 0 76 0 - 8.8-24.0 Violated in 0 structures by 0.00 A. Peak 7222 from nnoeabs.peaks (8.25, 8.00, 124.10 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 105 + H ALA 104 OK 100 100 100 100 2.7-3.3 7225=100, 7227/2.9=77...(17) H THR 102 + H ALA 104 OK 84 97 100 87 3.3-5.4 4.1/10604=43...(11) Violated in 0 structures by 0.00 A. Peak 7224 from nnoeabs.peaks (8.25, 8.25, 118.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 105 + H ALA 105 OK 100 100 - 100 Peak 7225 from nnoeabs.peaks (8.00, 8.25, 118.38 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 104 + H ALA 105 OK 100 100 100 100 2.7-3.3 2.9/7227=77, 4.6=62...(17) H ARG 145 - H ALA 105 far 0 98 0 - 9.0-22.6 Violated in 0 structures by 0.00 A. Peak 7226 from nnoeabs.peaks (3.84, 8.25, 118.38 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H ALA 105 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 SER 100 - H ALA 105 far 0 98 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 7227 from nnoeabs.peaks (1.28, 8.25, 118.38 ppm; 2.99 A): 1 out of 7 assignments used, quality = 0.99: * QB ALA 104 + H ALA 105 OK 99 100 100 99 1.7-2.6 3407=80, 9222/7229=49...(18) HB3 LEU 97 - H ALA 105 far 0 73 0 - 4.6-10.1 QG2 THR 99 - H ALA 105 far 0 78 0 - 5.2-10.5 QG2 THR 102 - H ALA 105 far 0 95 0 - 5.9-7.3 HG3 LYS 24 - H ALA 105 far 0 76 0 - 9.6-24.1 HG LEU 87 - H ALA 105 far 0 83 0 - 9.7-11.8 HG12 ILE 83 - H ALA 105 far 0 73 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (3.11, 8.25, 118.38 ppm; 3.16 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 105 + H ALA 105 OK 100 100 100 100 2.7-2.8 2.9=100 HD3 ARG 145 - H ALA 105 far 5 99 5 - 4.0-25.6 HB3 ASN 96 - H ALA 105 far 0 100 0 - 4.9-14.6 HD2 ARG 145 - H ALA 105 far 0 99 0 - 5.5-24.6 HB3 PHE 106 - H ALA 105 far 0 93 0 - 5.7-6.5 HD2 ARG 109 - H ALA 105 far 0 100 0 - 7.3-10.9 HB3 HIS 10 - H ALA 105 far 0 98 0 - 9.9-29.2 Violated in 0 structures by 0.00 A. Peak 7229 from nnoeabs.peaks (1.12, 8.25, 118.38 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.94: * QB ALA 105 + H ALA 105 OK 94 100 100 94 2.0-2.2 3415=73, 7237/7235=32...(10) HG LEU 64 - H ALA 105 far 0 83 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 7230 from nnoeabs.peaks (7.70, 8.25, 118.38 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H ALA 105 OK 100 100 100 100 2.5-3.0 7235=100, 7237/7229=66...(21) Violated in 0 structures by 0.00 A. Peak 7231 from nnoeabs.peaks (8.15, 8.25, 118.38 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H ALA 105 OK 100 100 100 100 4.0-4.5 7248=75, 7244/7235=64...(16) Violated in 20 structures by 0.44 A. Peak 7232 from nnoeabs.peaks (7.70, 7.70, 117.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H PHE 106 OK 100 100 - 100 Peak 7234 from nnoeabs.peaks (3.84, 7.70, 117.43 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 104 + H PHE 106 OK 100 100 100 100 3.5-4.7 2.1/9226=79, 3.6/7235=72...(15) HA THR 110 - H PHE 106 far 0 65 0 - 8.5-9.9 HB2 SER 100 - H PHE 106 far 0 98 0 - 10.0-13.9 Violated in 6 structures by 0.08 A. Peak 7235 from nnoeabs.peaks (8.25, 7.70, 117.43 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H PHE 106 OK 100 100 100 100 2.5-3.0 7230=99, 7229/7237=66...(21) H THR 102 - H PHE 106 far 0 97 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 7236 from nnoeabs.peaks (3.11, 7.70, 117.43 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HA ALA 105 + H PHE 106 OK 100 100 100 100 3.3-3.6 3.6=76, 2.1/7237=74...(20) HB3 PHE 106 + H PHE 106 OK 93 93 100 99 3.4-3.7 1.8/7239=78, 3438=76...(12) HD3 ARG 145 - H PHE 106 far 5 99 5 - 4.2-23.0 HD2 ARG 109 - H PHE 106 far 0 100 0 - 5.0-8.9 HD2 ARG 145 - H PHE 106 far 0 99 0 - 5.0-22.1 HB3 ASN 96 - H PHE 106 far 0 100 0 - 5.7-17.3 Violated in 0 structures by 0.00 A. Peak 7237 from nnoeabs.peaks (1.12, 7.70, 117.43 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 105 + H PHE 106 OK 99 100 100 99 2.3-3.3 3418=71, 7229/7235=43...(22) HG LEU 64 - H PHE 106 far 0 83 0 - 9.6-12.5 Violated in 12 structures by 0.12 A. Peak 7238 from nnoeabs.peaks (3.96, 7.70, 117.43 ppm; 3.18 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 106 + H PHE 106 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 SER 103 + H PHE 106 OK 47 100 55 86 2.4-5.6 10146/7239=32...(11) HA LYS 86 - H PHE 106 far 0 68 0 - 6.3-8.2 HA ALA 60 - H PHE 106 far 0 100 0 - 8.9-13.0 HA3 GLY 143 - H PHE 106 far 0 93 0 - 9.0-17.7 Violated in 0 structures by 0.00 A. Peak 7239 from nnoeabs.peaks (2.95, 7.70, 117.43 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.97: * HB2 PHE 106 + H PHE 106 OK 97 100 100 97 2.1-2.9 1.8/3438=54, 4.0=40...(15) HE3 LYS 93 - H PHE 106 far 0 96 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (3.12, 7.70, 117.43 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + H PHE 106 OK 99 100 100 99 3.4-3.7 3438=78, 1.8/7239=75...(12) HA ALA 105 + H PHE 106 OK 93 93 100 100 3.3-3.6 2.1/7237=71, 3.6=71...(20) HD3 ARG 145 - H PHE 106 far 5 99 5 - 4.2-23.0 HD2 ARG 109 - H PHE 106 far 0 97 0 - 5.0-8.9 HD2 ARG 145 - H PHE 106 far 0 99 0 - 5.0-22.1 HB3 ASN 96 - H PHE 106 far 0 96 0 - 5.7-17.3 Violated in 3 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (7.14, 7.70, 117.43 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + H PHE 106 OK 100 100 100 100 1.9-3.4 2.5/7239=87, 2.5/3438=79...(15) Violated in 0 structures by 0.00 A. Peak 7244 from nnoeabs.peaks (8.15, 7.70, 117.43 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H THR 107 + H PHE 106 OK 99 100 100 99 2.2-2.9 7250=83, 7252/7239=40...(18) Violated in 0 structures by 0.00 A. Peak 7246 from nnoeabs.peaks (8.15, 8.15, 118.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H THR 107 OK 100 100 - 100 Peak 7247 from nnoeabs.peaks (3.84, 8.15, 118.33 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H THR 107 OK 100 100 100 100 2.9-3.7 3402=58, 3453/3454=56...(19) HA THR 110 - H THR 107 far 0 65 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 7248 from nnoeabs.peaks (8.25, 8.15, 118.33 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H THR 107 OK 100 100 100 100 4.0-4.5 7231=100, 7235/7244=74...(17) H THR 102 - H THR 107 far 0 97 0 - 7.1-8.3 Violated in 12 structures by 0.09 A. Peak 7249 from nnoeabs.peaks (3.11, 8.15, 118.33 ppm; 4.49 A): 2 out of 6 assignments used, quality = 1.00: * HA ALA 105 + H THR 107 OK 100 100 100 100 4.0-4.6 3.6/7244=78, 2.9/7231=78...(19) HB3 PHE 106 + H THR 107 OK 93 93 100 100 3.7-4.2 1.8/7252=95, 4.6=93...(16) HD2 ARG 145 - H THR 107 far 15 99 15 - 4.5-21.3 HB3 ASN 96 - H THR 107 far 10 100 10 - 4.8-16.5 HD3 ARG 145 - H THR 107 far 10 99 10 - 5.2-22.3 HD2 ARG 109 - H THR 107 far 0 100 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 7250 from nnoeabs.peaks (7.70, 8.15, 118.33 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 106 + H THR 107 OK 100 100 100 100 2.2-2.9 7244=100, 7239/7252=45...(19) Violated in 0 structures by 0.00 A. Peak 7251 from nnoeabs.peaks (3.96, 8.15, 118.33 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 106 + H THR 107 OK 100 100 100 100 3.4-3.6 3.6=100 HB3 SER 103 + H THR 107 OK 83 100 85 98 4.1-6.1 10146/7252=50...(14) HA LYS 86 - H THR 107 far 0 68 0 - 7.6-9.6 HA ALA 60 - H THR 107 far 0 100 0 - 8.1-12.0 HA3 GLY 143 - H THR 107 far 0 93 0 - 9.7-17.1 Violated in 0 structures by 0.00 A. Peak 7252 from nnoeabs.peaks (2.95, 8.15, 118.33 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 106 + H THR 107 OK 100 100 100 100 2.6-3.5 3437=81, 7239/7244=66...(17) HE3 LYS 93 - H THR 107 far 0 96 0 - 9.2-16.2 Violated in 0 structures by 0.00 A. Peak 7253 from nnoeabs.peaks (3.12, 8.15, 118.33 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + H THR 107 OK 100 100 100 100 3.7-4.2 3445=100, 1.8/7252=85...(15) HA ALA 105 + H THR 107 OK 93 93 100 100 4.0-4.6 3.6/7244=66, 2.9/7231=66...(19) HD2 ARG 145 - H THR 107 far 15 99 15 - 4.5-21.3 HD3 ARG 145 - H THR 107 far 10 99 10 - 5.2-22.3 HB3 ASN 96 - H THR 107 far 10 96 10 - 4.8-16.5 HD2 ARG 109 - H THR 107 far 0 97 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 7254 from nnoeabs.peaks (7.14, 8.15, 118.33 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + H THR 107 OK 100 100 100 100 2.4-4.6 2.5/7252=88, 2.5/3445=82...(16) QE TYR 115 - H THR 107 far 0 89 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (3.71, 8.15, 118.33 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + H THR 107 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 108 + H THR 107 OK 23 97 30 78 5.1-5.4 3460/7259=25...(11) HA ILE 136 - H THR 107 far 0 100 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 7258 from nnoeabs.peaks (4.02, 8.15, 118.33 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 107 + H THR 107 OK 99 100 100 99 2.1-2.5 3454=72, 2.1/7259=57...(20) HB2 SER 103 + H THR 107 OK 81 100 100 81 3.0-4.7 10148/7252=29...(10) HA LEU 69 - H THR 107 far 0 85 0 - 9.2-12.2 HA VAL 63 - H THR 107 far 0 98 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 7259 from nnoeabs.peaks (1.22, 8.15, 118.33 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.98: * QG2 THR 107 + H THR 107 OK 98 100 100 98 2.7-3.8 4.0=66, 2.1/3454=64...(15) HG12 ILE 101 - H THR 107 far 0 97 0 - 5.3-9.3 Violated in 11 structures by 0.06 A. Peak 7260 from nnoeabs.peaks (8.51, 8.15, 118.33 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + H THR 107 OK 100 100 100 100 2.5-2.9 3.2=100 H GLN 111 - H THR 107 far 4 87 5 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 7262 from nnoeabs.peaks (8.51, 8.51, 120.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + H LEU 108 OK 100 100 - 100 H LYS 48 + H LYS 48 OK 63 63 - 100 Peak 7263 from nnoeabs.peaks (3.84, 8.51, 120.86 ppm; 4.97 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 104 + H LEU 108 OK 100 100 100 100 2.9-4.6 7247/3.2=80...(9) HA3 GLY 50 + H LYS 48 OK 29 47 75 81 5.9-7.1 2.9/9805=56, ~8187=45...(5) HA THR 110 - H LEU 108 far 0 65 0 - 7.0-7.7 HD2 PRO 118 - H LYS 48 far 0 57 0 - 7.6-11.7 HA LEU 66 - H LEU 108 far 0 90 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 7266 from nnoeabs.peaks (3.96, 8.51, 120.86 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA PHE 106 + H LEU 108 OK 100 100 100 100 4.6-5.7 7281/7277=92, ~7244=84...(14) HB3 SER 103 + H LEU 108 OK 71 100 90 79 6.5-8.6 7251/3.2=45, ~7258=43...(5) HA LYS 48 + H LYS 48 OK 62 62 100 100 2.7-2.9 3.0=100 HA LYS 86 - H LEU 108 far 10 68 15 - 7.7-10.0 HA ALA 60 - H LEU 108 far 0 100 0 - 9.0-12.3 HA3 GLY 94 - H LEU 108 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 7267 from nnoeabs.peaks (8.15, 8.51, 120.86 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * H THR 107 + H LEU 108 OK 100 100 100 100 2.5-2.9 3.2=100 H TYR 115 - H LYS 48 far 0 29 0 - 9.1-11.4 H TYR 115 - H LEU 108 far 0 57 0 - 9.2-11.0 H HIS 14 - H LEU 108 far 0 96 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 7268 from nnoeabs.peaks (3.71, 8.51, 120.86 ppm; 5.31 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 107 + H LEU 108 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 108 + H LEU 108 OK 97 97 100 100 2.7-2.8 2.8=100 HA ILE 91 - H LEU 108 far 0 97 0 - 8.6-12.0 HA ILE 136 - H LEU 108 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 7269 from nnoeabs.peaks (4.02, 8.51, 120.86 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: * HB THR 107 + H LEU 108 OK 100 100 100 100 2.2-3.3 3458=77, 3454/3.2=67...(15) HB2 SER 103 - H LEU 108 far 5 100 5 - 5.1-7.3 HA LEU 69 - H LEU 108 far 0 85 0 - 6.7-10.1 HA VAL 63 - H LEU 108 far 0 98 0 - 7.7-11.7 HA LYS 114 - H LYS 48 far 0 48 0 - 8.0-10.6 HA MET 113 - H LEU 108 far 0 87 0 - 9.1-11.0 HA GLN 25 - H LEU 108 far 0 68 0 - 9.7-15.5 HA MET 113 - H LYS 48 far 0 48 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 7270 from nnoeabs.peaks (1.22, 8.51, 120.86 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 107 + H LEU 108 OK 100 100 100 100 1.7-3.0 4.4=97, 2.1/7269=78...(22) HG12 ILE 101 - H LEU 108 far 0 97 0 - 6.5-9.4 HG13 ILE 56 - H LEU 108 far 0 83 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 7271 from nnoeabs.peaks (3.72, 8.51, 120.86 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + H LEU 108 OK 100 100 100 100 2.7-2.8 2.8=100 HA THR 107 + H LEU 108 OK 97 97 100 100 3.6-3.6 3.6=100 HA ILE 91 - H LEU 108 far 0 83 0 - 8.6-12.0 HA ILE 136 - H LEU 108 far 0 93 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 7272 from nnoeabs.peaks (0.93, 8.51, 120.86 ppm; 4.34 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 108 + H LEU 108 OK 100 100 100 100 3.4-3.6 3.6=100 QG2 ILE 91 - H LEU 108 far 15 100 15 - 5.8-9.5 HB2 LEU 64 - H LEU 108 far 15 97 15 - 4.8-7.8 QG1 VAL 53 - H LYS 48 far 0 41 0 - 6.1-9.0 QG2 VAL 63 - H LEU 108 far 0 100 0 - 7.1-11.5 QG1 VAL 63 - H LEU 108 far 0 78 0 - 7.7-12.0 QD2 LEU 29 - H LEU 108 far 0 93 0 - 9.4-15.1 QG1 VAL 53 - H LEU 108 far 0 76 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 7273 from nnoeabs.peaks (1.19, 8.51, 120.86 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 108 + H LEU 108 OK 100 100 100 100 2.1-3.1 3.6=100 QD1 LEU 69 + H LEU 108 OK 53 83 70 92 3.6-7.9 3467/2.8=32, 3479/3.6=28...(14) QD1 LEU 26 - H LEU 108 far 0 99 0 - 8.4-13.1 HG13 ILE 56 - H LEU 108 far 0 93 0 - 9.2-13.6 HB2 LEU 72 - H LEU 108 far 0 83 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 7274 from nnoeabs.peaks (1.61, 8.51, 120.86 ppm; 4.01 A): 4 out of 8 assignments used, quality = 1.00: * HG LEU 108 + H LEU 108 OK 100 100 100 100 2.0-4.2 2.1/3509=73, 2.1/3501=51...(23) HG3 LYS 48 + H LYS 48 OK 61 61 100 100 2.2-3.9 1183=99, 1.8/1172=83...(28) HG3 ARG 49 + H LYS 48 OK 50 61 95 87 4.2-5.6 1274/6453=45, 3493=36...(13) HB3 LEU 64 + H LEU 108 OK 21 98 25 84 4.8-7.4 3468/2.8=22, 3489/3.6=17...(14) HG3 ARG 109 - H LEU 108 poor 18 60 30 - 4.1-7.3 HB2 LEU 97 - H LEU 108 far 15 100 15 - 3.8-10.4 HD2 LYS 24 - H LEU 108 far 0 81 0 - 9.7-21.0 HG3 ARG 144 - H LEU 108 far 0 98 0 - 10.0-20.3 Violated in 0 structures by 0.00 A. Peak 7275 from nnoeabs.peaks (0.73, 8.51, 120.86 ppm; 4.41 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + H LEU 108 OK 100 100 100 100 1.4-4.1 2.1/3509=84, 4.8=78...(23) QD1 LEU 108 + H LEU 108 OK 90 90 100 100 1.3-4.0 4.4=100 QG2 VAL 73 - H LEU 108 far 0 71 0 - 6.2-9.1 QD1 ILE 136 - H LEU 108 far 0 68 0 - 6.8-10.9 QD2 LEU 87 - H LEU 108 far 0 81 0 - 7.6-12.7 QD1 LEU 72 - H LEU 108 far 0 65 0 - 8.9-12.4 QD1 LEU 87 - H LEU 108 far 0 78 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 7276 from nnoeabs.peaks (0.75, 8.51, 120.86 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + H LEU 108 OK 100 100 100 100 1.3-4.0 4.4=100 QD2 LEU 108 + H LEU 108 OK 90 90 100 100 1.4-4.1 2.1/3509=83, 4.8=76...(23) QG2 VAL 73 - H LEU 108 far 0 98 0 - 6.2-9.1 QD1 ILE 136 - H LEU 108 far 0 97 0 - 6.8-10.9 QD2 LEU 72 - H LEU 108 far 0 92 0 - 7.8-12.9 QD1 LEU 72 - H LEU 108 far 0 97 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 7277 from nnoeabs.peaks (7.34, 8.51, 120.86 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 109 + H LEU 108 OK 100 100 100 100 2.6-2.9 4.6=86, 7286/3.6=65...(15) QD PHE 43 - H LYS 48 far 0 61 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (7.34, 7.34, 118.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + H ARG 109 OK 100 100 - 100 Peak 7280 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 3 out of 8 assignments used, quality = 1.00: * HA ALA 105 + H ARG 109 OK 100 100 100 100 3.3-4.7 2.1/10207=75...(21) HD2 ARG 109 + H ARG 109 OK 100 100 100 100 4.2-6.0 3.6/7292=82, 3.6/7293=81...(17) HB3 PHE 106 + H ARG 109 OK 92 93 100 98 5.4-6.3 3.0/7281=75...(12) HD2 ARG 145 - H ARG 109 poor 20 99 20 - 5.5-21.4 HD3 ARG 145 - H ARG 109 far 10 99 10 - 5.0-22.2 HB3 ASN 96 - H ARG 109 far 5 100 5 - 5.8-17.6 HA LEU 79 - H ARG 109 far 0 92 0 - 7.9-11.6 HA VAL 80 - H ARG 109 far 0 68 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 7281 from nnoeabs.peaks (3.96, 7.34, 118.51 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 106 + H ARG 109 OK 100 100 100 100 3.6-4.4 3427=79, 3539/7293=44...(20) HA LYS 86 - H ARG 109 far 0 68 0 - 6.0-8.8 HB3 SER 103 - H ARG 109 far 0 100 0 - 7.1-9.7 Violated in 2 structures by 0.01 A. Peak 7282 from nnoeabs.peaks (8.15, 7.34, 118.51 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H THR 107 + H ARG 109 OK 100 100 100 100 3.4-4.4 3.2/7277=99, 3.6/7281=98...(13) H TYR 115 - H ARG 109 far 0 57 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 7283 from nnoeabs.peaks (3.71, 7.34, 118.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 107 + H ARG 109 OK 98 100 100 98 3.7-4.6 3.6/7277=60...(12) HA LEU 108 + H ARG 109 OK 97 97 100 100 3.4-3.6 3.6=100 HA ILE 136 - H ARG 109 far 0 100 0 - 6.8-9.3 HA ILE 91 - H ARG 109 far 0 97 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 7284 from nnoeabs.peaks (8.51, 7.34, 118.51 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 108 + H ARG 109 OK 99 100 100 99 2.6-2.9 7277=71, 3.6/7286=54...(14) H GLN 111 + H ARG 109 OK 82 87 100 95 3.7-4.7 3.4/7298=60...(12) Violated in 0 structures by 0.00 A. Peak 7285 from nnoeabs.peaks (3.72, 7.34, 118.51 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + H ARG 109 OK 100 100 100 100 3.4-3.6 3.6=100 HA THR 107 + H ARG 109 OK 95 97 100 98 3.7-4.6 3.6/7277=58...(12) HA ILE 136 - H ARG 109 far 0 93 0 - 6.8-9.3 HA ILE 91 - H ARG 109 far 0 83 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 7286 from nnoeabs.peaks (0.93, 7.34, 118.51 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.99: * HB2 LEU 108 + H ARG 109 OK 99 100 100 99 3.0-4.3 4.4=64, 1.8/7287=61...(15) QG2 ILE 91 - H ARG 109 far 0 100 0 - 5.6-8.8 HB2 LEU 64 - H ARG 109 far 0 97 0 - 6.6-9.8 QG2 VAL 63 - H ARG 109 far 0 100 0 - 9.1-13.3 QG1 VAL 63 - H ARG 109 far 0 78 0 - 9.3-13.9 QG1 VAL 53 - H ARG 109 far 0 76 0 - 9.4-12.4 Violated in 4 structures by 0.03 A. Peak 7287 from nnoeabs.peaks (1.19, 7.34, 118.51 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: * HB3 LEU 108 + H ARG 109 OK 98 100 100 98 2.4-4.3 1.8/7286=66, 4.4=53...(15) QD1 LEU 69 + H ARG 109 OK 30 83 50 71 3.9-7.2 3467/3.6=19...(12) HB2 LEU 72 - H ARG 109 far 0 83 0 - 9.1-12.8 QD1 LEU 26 - H ARG 109 far 0 99 0 - 9.2-13.8 Violated in 13 structures by 0.23 A. Peak 7288 from nnoeabs.peaks (1.61, 7.34, 118.51 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 108 + H ARG 109 OK 99 100 100 99 1.8-4.8 3.0/7286=66...(15) HG3 ARG 109 + H ARG 109 OK 60 60 100 100 1.8-4.6 4.3=85, 2.8/7292=76...(15) HB2 LEU 97 - H ARG 109 far 0 100 0 - 6.0-13.0 HB3 LEU 64 - H ARG 109 far 0 98 0 - 6.6-9.8 HG3 ARG 144 - H ARG 109 far 0 98 0 - 8.0-19.2 HB2 LEU 79 - H ARG 109 far 0 96 0 - 8.9-12.6 HB2 LEU 87 - H ARG 109 far 0 99 0 - 9.1-12.2 HG2 ARG 144 - H ARG 109 far 0 100 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (0.73, 7.34, 118.51 ppm; 4.33 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + H ARG 109 OK 100 100 100 100 1.5-5.0 10225=84, 3.2/7286=69...(26) QD1 LEU 108 + H ARG 109 OK 90 90 100 100 1.7-4.4 3.2/7286=69...(23) QG2 VAL 73 - H ARG 109 poor 19 71 40 67 4.9-7.5 8556/10236=18...(11) QD1 ILE 136 - H ARG 109 far 3 68 5 - 4.5-8.6 QD2 LEU 87 - H ARG 109 far 0 81 0 - 6.6-11.5 QD1 LEU 87 - H ARG 109 far 0 78 0 - 7.9-11.0 QD1 LEU 72 - H ARG 109 far 0 65 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (0.75, 7.34, 118.51 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + H ARG 109 OK 100 100 100 100 1.7-4.4 3.2/7286=58...(23) QD2 LEU 108 + H ARG 109 OK 90 90 100 99 1.5-5.0 3.2/7286=58, 10225=52...(26) QG2 VAL 73 - H ARG 109 far 15 98 15 - 4.9-7.5 QD1 ILE 136 - H ARG 109 far 5 97 5 - 4.5-8.6 QD2 LEU 72 - H ARG 109 far 0 92 0 - 8.2-12.6 QD1 LEU 72 - H ARG 109 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 7291 from nnoeabs.peaks (3.61, 7.34, 118.51 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H ARG 109 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7292 from nnoeabs.peaks (1.38, 7.34, 118.51 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.98: * HB2 ARG 109 + H ARG 109 OK 98 100 100 98 2.3-3.6 1.8/7293=70, 4.0=61...(17) HB VAL 82 - H ARG 109 far 0 98 0 - 5.9-9.9 HB2 LEU 69 - H ARG 109 far 0 100 0 - 6.8-9.2 HD2 LYS 114 - H ARG 109 far 0 65 0 - 6.9-11.4 HG LEU 132 - H ARG 109 far 0 100 0 - 7.7-10.9 HG LEU 116 - H ARG 109 far 0 78 0 - 8.7-11.2 HG2 LYS 86 - H ARG 109 far 0 97 0 - 8.7-11.8 Violated in 10 structures by 0.06 A. Peak 7293 from nnoeabs.peaks (1.72, 7.34, 118.51 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.99: * HB3 ARG 109 + H ARG 109 OK 99 100 100 99 2.1-3.3 1.8/7292=72, 4.0=63...(14) HB3 LEU 95 - H ARG 109 far 0 85 0 - 5.9-13.9 HD2 LYS 86 - H ARG 109 far 0 81 0 - 6.2-8.9 HG3 ARG 140 - H ARG 109 far 0 87 0 - 6.9-12.4 HB3 ARG 144 - H ARG 109 far 0 99 0 - 8.1-19.2 HB ILE 58 - H ARG 109 far 0 81 0 - 8.9-14.9 HG3 ARG 89 - H ARG 109 far 0 100 0 - 9.2-12.2 HG LEU 66 - H ARG 109 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 7294 from nnoeabs.peaks (1.56, 7.34, 118.51 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 109 + H ARG 109 OK 100 100 100 100 2.0-4.7 4.3=82, 2.8/7292=74...(15) HG3 ARG 109 + H ARG 109 OK 90 90 100 100 1.8-4.6 4.3=82, 2.8/7292=74...(14) HG3 ARG 145 - H ARG 109 far 10 100 10 - 5.0-21.7 HG2 ARG 145 - H ARG 109 far 10 99 10 - 3.8-21.4 HB3 LEU 79 - H ARG 109 far 0 95 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 7295 from nnoeabs.peaks (1.58, 7.34, 118.51 ppm; 4.14 A): 3 out of 9 assignments used, quality = 1.00: * HG3 ARG 109 + H ARG 109 OK 100 100 100 100 1.8-4.6 4.3=87, 2.8/7292=76...(18) HG2 ARG 109 + H ARG 109 OK 90 90 100 100 2.0-4.7 4.3=87, 2.8/7292=76...(15) HG LEU 108 + H ARG 109 OK 59 60 100 99 1.8-4.8 3.0/7286=67...(15) HG2 ARG 145 - H ARG 109 far 15 97 15 - 3.8-21.4 HG3 ARG 145 - H ARG 109 far 10 96 10 - 5.0-21.7 HB2 LEU 97 - H ARG 109 far 0 65 0 - 6.0-13.0 HB3 LEU 79 - H ARG 109 far 0 60 0 - 8.7-13.0 HB2 LEU 79 - H ARG 109 far 0 89 0 - 8.9-12.6 HG2 ARG 144 - H ARG 109 far 0 73 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 7296 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 3 out of 8 assignments used, quality = 1.00: * HD2 ARG 109 + H ARG 109 OK 100 100 100 100 4.2-6.0 3.6/7292=82, 3.6/7293=81...(17) HA ALA 105 + H ARG 109 OK 100 100 100 100 3.3-4.7 2.1/10207=75...(21) HB3 PHE 106 + H ARG 109 OK 96 97 100 98 5.4-6.3 3.0/7281=75...(12) HD2 ARG 145 - H ARG 109 poor 20 100 20 - 5.5-21.4 HD3 ARG 145 - H ARG 109 far 10 100 10 - 5.0-22.2 HB3 ASN 96 - H ARG 109 far 5 100 5 - 5.8-17.6 HA LEU 79 - H ARG 109 far 0 97 0 - 7.9-11.6 HA VAL 80 - H ARG 109 far 0 78 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 7297 from nnoeabs.peaks (3.30, 7.34, 118.51 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + H ARG 109 OK 100 100 100 100 3.7-5.9 3.6/7292=72, 3.6/7293=72...(17) HB2 TRP 88 + H ARG 109 OK 74 100 80 92 4.1-6.8 9211/10207=51...(13) Violated in 12 structures by 0.15 A. Peak 7298 from nnoeabs.peaks (7.82, 7.34, 118.51 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * H THR 110 + H ARG 109 OK 99 100 100 99 2.3-3.1 7305=91, 7308/7293=44...(14) H GLY 94 - H ARG 109 far 0 97 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 7299 from nnoeabs.peaks (8.53, 7.34, 118.51 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + H ARG 109 OK 99 100 100 99 3.7-4.7 3.4/7298=75...(14) H LEU 108 + H ARG 109 OK 87 87 100 100 2.6-2.9 4.6=95, 3.6/7286=69...(15) Violated in 0 structures by 0.00 A. Peak 7300 from nnoeabs.peaks (7.82, 7.82, 114.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + H THR 110 OK 100 100 - 100 Peak 7301 from nnoeabs.peaks (3.96, 7.82, 114.50 ppm; 5.28 A): 1 out of 4 assignments used, quality = 0.99: * HA PHE 106 + H THR 110 OK 99 100 100 99 3.6-5.3 7281/7298=78...(9) HB3 SER 103 - H THR 110 far 0 100 0 - 7.5-10.5 HA LYS 86 - H THR 110 far 0 68 0 - 8.1-10.9 HA3 GLY 143 - H THR 110 far 0 93 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 7302 from nnoeabs.peaks (3.71, 7.82, 114.50 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + H THR 110 OK 100 100 100 100 3.3-4.1 3451=100, 10240/3599=82...(14) HA LEU 108 + H THR 110 OK 96 97 100 99 3.6-5.4 3.6/7298=85, 2.8/7303=44...(11) HA ILE 136 - H THR 110 far 10 100 10 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 7303 from nnoeabs.peaks (8.51, 7.82, 114.50 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 108 + H THR 110 OK 96 100 100 96 4.1-5.3 7277/7298=54...(15) H GLN 111 + H THR 110 OK 87 87 100 100 2.1-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 7304 from nnoeabs.peaks (3.72, 7.82, 114.50 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + H THR 110 OK 97 100 100 97 3.6-5.4 3.6/7298=79, 2.8/7303=40...(11) HA THR 107 + H THR 110 OK 97 97 100 100 3.3-4.1 3451=96, 10177/3599=81...(14) HA ILE 136 - H THR 110 far 5 93 5 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 7305 from nnoeabs.peaks (7.34, 7.82, 114.50 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 109 + H THR 110 OK 100 100 100 100 2.3-3.1 7298=100, 7293/7308=47...(14) Violated in 0 structures by 0.00 A. Peak 7306 from nnoeabs.peaks (3.61, 7.82, 114.50 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H THR 110 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7307 from nnoeabs.peaks (1.38, 7.82, 114.50 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.99: * HB2 ARG 109 + H THR 110 OK 99 100 100 99 3.0-4.4 1.8/7308=81, 4.6=65...(11) HD2 LYS 114 + H THR 110 OK 27 65 60 68 4.2-8.8 9290/3599=42, ~9281=10...(9) HG LEU 132 - H THR 110 far 0 100 0 - 6.8-10.2 HB2 LEU 69 - H THR 110 far 0 100 0 - 7.6-10.4 HB VAL 82 - H THR 110 far 0 98 0 - 8.0-11.0 HG LEU 116 - H THR 110 far 0 78 0 - 8.1-10.6 Violated in 2 structures by 0.03 A. Peak 7308 from nnoeabs.peaks (1.72, 7.82, 114.50 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.97: * HB3 ARG 109 + H THR 110 OK 97 100 100 97 1.8-3.9 7293/7298=57, 4.6=56...(10) HG3 ARG 140 - H THR 110 far 4 87 5 - 5.0-10.2 HB3 LEU 95 - H THR 110 far 0 85 0 - 7.1-16.4 HB3 ARG 144 - H THR 110 far 0 99 0 - 7.4-16.6 HD2 LYS 86 - H THR 110 far 0 81 0 - 7.7-10.8 HG LEU 66 - H THR 110 far 0 100 0 - 8.8-12.6 HB ILE 58 - H THR 110 far 0 81 0 - 9.7-15.1 Violated in 1 structures by 0.00 A. Peak 7309 from nnoeabs.peaks (1.56, 7.82, 114.50 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 109 + H THR 110 OK 100 100 100 100 1.7-5.5 2.8/7308=85, 4.3/7298=68...(14) HG3 ARG 109 + H THR 110 OK 90 90 100 100 1.5-4.7 2.8/7308=85, 4.3/7298=68...(14) HG3 ARG 145 - H THR 110 poor 20 100 20 - 3.1-19.4 HG2 ARG 145 - H THR 110 lone 5 99 30 18 3.7-19.4 9234/7301=5, 3550/3.6=3...(7) HB3 LEU 79 - H THR 110 far 0 95 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 7310 from nnoeabs.peaks (1.58, 7.82, 114.50 ppm; 4.84 A): 2 out of 9 assignments used, quality = 1.00: * HG3 ARG 109 + H THR 110 OK 100 100 100 100 1.5-4.7 2.8/7308=85, 4.3/7298=68...(15) HG2 ARG 109 + H THR 110 OK 90 90 100 100 1.7-5.5 2.8/7308=85, 4.3/7298=68...(14) HG3 ARG 145 - H THR 110 poor 19 96 20 - 3.1-19.4 HG LEU 108 - H THR 110 far 9 60 15 - 4.9-7.2 HG2 ARG 145 - H THR 110 lone 5 97 30 17 3.7-19.4 9234/7301=5, 3559/3.6=3...(7) HG2 ARG 144 - H THR 110 far 0 73 0 - 8.5-17.0 HB2 LEU 97 - H THR 110 far 0 65 0 - 8.5-15.3 HB3 LEU 79 - H THR 110 far 0 60 0 - 8.9-12.8 HB2 LEU 79 - H THR 110 far 0 89 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 7313 from nnoeabs.peaks (3.81, 7.82, 114.50 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 110 + H THR 110 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 104 - H THR 110 far 0 65 0 - 7.4-8.5 HA GLN 133 - H THR 110 far 0 83 0 - 7.8-11.3 HA LEU 66 - H THR 110 far 0 97 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 7314 from nnoeabs.peaks (4.11, 7.82, 114.50 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 110 + H THR 110 OK 99 100 100 99 2.1-2.5 3594=80, 2.1/3599=67...(16) HA ARG 145 - H THR 110 far 0 85 0 - 5.6-16.4 Violated in 0 structures by 0.00 A. Peak 7315 from nnoeabs.peaks (1.03, 7.82, 114.50 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 110 + H THR 110 OK 100 100 100 100 3.2-3.7 3599=100, 2.1/7314=63...(12) QD2 LEU 69 - H THR 110 far 0 76 0 - 4.8-6.9 HG3 LYS 114 - H THR 110 far 0 78 0 - 5.4-9.1 HG13 ILE 91 - H THR 110 far 0 89 0 - 8.5-13.1 QD2 LEU 116 - H THR 110 far 0 73 0 - 8.6-10.8 QG2 VAL 53 - H THR 110 far 0 76 0 - 9.0-12.3 HB2 LEU 116 - H THR 110 far 0 100 0 - 9.2-11.7 Violated in 18 structures by 0.20 A. Peak 7316 from nnoeabs.peaks (8.53, 7.82, 114.50 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + H THR 110 OK 100 100 100 100 2.1-3.0 3.4=100 H LEU 108 + H THR 110 OK 85 87 100 97 4.1-5.3 4.6/7298=57, 3.6/3451=54...(15) Violated in 0 structures by 0.00 A. Peak 7317 from nnoeabs.peaks (9.19, 7.82, 114.50 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: * H TYR 112 + H THR 110 OK 98 100 100 98 3.4-4.5 7354/3.6=73...(11) Violated in 0 structures by 0.00 A. Peak 7318 from nnoeabs.peaks (8.53, 8.53, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 111 + H GLN 111 OK 100 100 - 100 Peak 7319 from nnoeabs.peaks (3.71, 8.53, 119.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 107 + H GLN 111 OK 100 100 100 100 2.8-4.4 10240/3603=98...(16) HA LEU 108 + H GLN 111 OK 97 97 100 100 3.3-4.3 10220/4.7=79...(24) HA ILE 136 - H GLN 111 far 10 100 10 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7320 from nnoeabs.peaks (3.72, 8.53, 119.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + H GLN 111 OK 100 100 100 100 3.3-4.3 10220/4.7=82...(24) HA THR 107 + H GLN 111 OK 97 97 100 100 2.8-4.4 10177/3603=99...(16) HA ILE 136 - H GLN 111 far 9 93 10 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7323 from nnoeabs.peaks (7.82, 8.53, 119.53 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H THR 110 + H GLN 111 OK 100 100 100 100 2.1-3.0 3.4=100 H ARG 55 - H GLN 111 far 0 89 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 7325 from nnoeabs.peaks (4.11, 8.53, 119.53 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + H GLN 111 OK 100 100 100 100 2.4-3.1 4.6=100 HA ARG 145 - H GLN 111 far 0 85 0 - 6.5-19.2 HA VAL 53 - H GLN 111 far 0 65 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 7326 from nnoeabs.peaks (1.03, 8.53, 119.53 ppm; 5.28 A): 3 out of 7 assignments used, quality = 1.00: * QG2 THR 110 + H GLN 111 OK 100 100 100 100 2.1-3.3 4.4=100 QD2 LEU 69 + H GLN 111 OK 71 76 100 94 3.5-6.8 9919/3.3=41, ~9875=32...(14) HG3 LYS 114 + H GLN 111 OK 51 78 65 100 4.2-7.1 ~3615=49, ~3753=49...(20) QD2 LEU 116 - H GLN 111 far 0 73 0 - 7.0-9.6 QG2 VAL 53 - H GLN 111 far 0 76 0 - 7.2-10.4 HB2 LEU 116 - H GLN 111 far 0 100 0 - 8.3-10.9 HG13 ILE 91 - H GLN 111 far 0 89 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 7327 from nnoeabs.peaks (4.64, 8.53, 119.53 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 111 + H GLN 111 OK 100 100 100 100 2.7-2.9 2.9=100 HG1 THR 110 + H GLN 111 OK 100 100 100 100 4.6-5.0 3.0/3603=92, 2.8/3598=69...(16) HA MET 11 - H GLN 111 far 0 81 0 - 8.0-24.1 HA ASN 139 - H GLN 111 far 0 99 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 7328 from nnoeabs.peaks (2.00, 8.53, 119.53 ppm; 5.05 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + H GLN 111 OK 100 100 100 100 2.1-3.5 3.9=100 QE MET 113 + H GLN 111 OK 64 100 65 98 4.9-7.4 9333/3603=82...(12) QE MET 59 + H GLN 111 OK 57 99 70 83 3.5-8.8 3647/4.7=23, 3638/4.7=21...(13) QE MET 11 - H GLN 111 far 5 100 5 - 6.3-19.8 Violated in 0 structures by 0.00 A. Peak 7329 from nnoeabs.peaks (1.90, 8.53, 119.53 ppm; 6.80 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLN 111 + H GLN 111 OK 100 100 100 100 3.0-3.6 3.9=100 HB3 LEU 69 + H GLN 111 OK 54 99 55 99 6.7-9.8 ~9919=59, ~9875=42...(14) HG13 ILE 83 - H GLN 111 lone 15 90 85 19 7.2-8.6 11593/3.3=11...(3) HB ILE 136 - H GLN 111 far 5 93 5 - 8.1-10.5 HB2 ARG 144 - H GLN 111 far 3 68 5 - 8.0-17.6 HB2 MET 59 - H GLN 111 far 0 81 0 - 8.4-12.9 HG3 PRO 12 - H GLN 111 far 0 71 0 - 8.6-22.5 HB3 ARG 140 - H GLN 111 far 0 99 0 - 9.1-12.4 HB2 LYS 24 - H GLN 111 far 0 100 0 - 9.5-19.7 HG2 PRO 12 - H GLN 111 far 0 63 0 - 9.8-21.7 Violated in 0 structures by 0.00 A. Peak 7330 from nnoeabs.peaks (2.13, 8.53, 119.53 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + H GLN 111 OK 100 100 100 100 2.1-4.1 4.7=100 HB VAL 73 - H GLN 111 far 0 97 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 7331 from nnoeabs.peaks (2.78, 8.53, 119.53 ppm; 5.46 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + H GLN 111 OK 100 100 100 100 1.7-4.1 4.7=100 HE2 LYS 114 + H GLN 111 OK 55 81 70 98 4.1-7.8 ~10205=41, ~9340=34...(17) HB3 ASN 139 - H GLN 111 far 0 73 0 - 7.0-10.8 HB2 ASN 54 - H GLN 111 far 0 57 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 7334 from nnoeabs.peaks (9.19, 8.53, 119.53 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 112 + H GLN 111 OK 100 100 100 100 2.4-3.1 3.3=100 H ASP 65 - H GLN 111 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 7336 from nnoeabs.peaks (6.88, 6.88, 109.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HE21 GLN 111 OK 100 100 - 100 HE21 GLN 22 + HE21 GLN 22 OK 65 65 - 100 Peak 7343 from nnoeabs.peaks (6.65, 6.88, 109.69 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 111 + HE21 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7344 from nnoeabs.peaks (6.65, 6.65, 109.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 111 + HE22 GLN 111 OK 100 100 - 100 Peak 7345 from nnoeabs.peaks (8.53, 6.65, 109.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 111 + HE22 GLN 111 OK 100 100 100 100 1.4-5.9 6.8=100 H LEU 108 + HE22 GLN 111 OK 77 87 95 93 4.3-8.4 4.4/11588=75...(5) Violated in 0 structures by 0.00 A. Peak 7346 from nnoeabs.peaks (4.64, 6.65, 109.69 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 111 + HE22 GLN 111 OK 100 100 100 100 1.7-4.6 5.9=100 HG1 THR 110 + HE22 GLN 111 OK 95 100 95 100 4.7-8.5 3.0/9294=99, ~10242=87...(7) HA MET 11 - HE22 GLN 111 far 8 81 10 - 4.4-24.2 HA ASP 16 - HE22 GLN 111 far 0 87 0 - 8.4-20.9 Violated in 0 structures by 0.00 A. Peak 7347 from nnoeabs.peaks (2.00, 6.65, 109.69 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 3.2-5.3 4.6=100 QE MET 59 + HE22 GLN 111 OK 77 99 90 86 4.5-9.5 10567/11588=45...(7) QE MET 113 + HE22 GLN 111 OK 48 100 50 96 6.1-9.8 9333/9294=94...(4) QE MET 11 - HE22 GLN 111 poor 20 100 20 - 4.5-18.6 HB VAL 63 - HE22 GLN 111 far 0 99 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 7349 from nnoeabs.peaks (2.13, 6.65, 109.69 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.2-4.1 3.5=100 HB VAL 73 - HE22 GLN 111 far 0 97 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 7350 from nnoeabs.peaks (2.78, 6.65, 109.69 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HE22 GLN 111 OK 100 100 100 100 2.1-4.1 3.5=100 HE2 LYS 114 + HE22 GLN 111 OK 55 81 80 85 3.4-9.4 9287/9294=36...(7) HB3 ASN 139 - HE22 GLN 111 far 7 73 10 - 7.8-14.9 HB2 ASN 54 - HE22 GLN 111 far 6 57 10 - 7.0-13.7 Violated in 0 structures by 0.00 A. Peak 7351 from nnoeabs.peaks (6.88, 6.65, 109.69 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 111 + HE22 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 HD2 HIS 14 - HE22 GLN 111 far 0 96 0 - 9.1-24.4 Violated in 0 structures by 0.00 A. Peak 7352 from nnoeabs.peaks (9.19, 9.19, 121.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H TYR 112 OK 100 100 - 100 Peak 7353 from nnoeabs.peaks (3.72, 9.19, 121.48 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + H TYR 112 OK 100 100 100 100 2.3-4.3 4.9/7354=54...(20) HA THR 107 + H TYR 112 OK 85 97 95 92 5.2-6.6 3451/7317=46...(12) HA ILE 136 - H TYR 112 far 0 93 0 - 8.6-10.7 HA ILE 91 - H TYR 112 far 0 83 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 7354 from nnoeabs.peaks (3.61, 9.19, 121.48 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 109 + H TYR 112 OK 99 100 100 99 3.7-5.1 3526=59, 3.6/7317=45...(18) HA2 GLY 94 - H TYR 112 far 0 71 0 - 9.4-16.0 Violated in 11 structures by 0.16 A. Peak 7356 from nnoeabs.peaks (3.81, 9.19, 121.48 ppm; 5.30 A): 2 out of 5 assignments used, quality = 1.00: * HA THR 110 + H TYR 112 OK 100 100 100 100 3.5-5.2 7374/7377=81...(14) HA LEU 66 + H TYR 112 OK 52 97 60 90 5.6-7.5 8462/9919=53...(8) HA ALA 104 - H TYR 112 far 0 65 0 - 8.2-10.0 HD2 PRO 118 - H TYR 112 far 0 90 0 - 8.9-10.9 HA GLN 133 - H TYR 112 far 0 83 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (8.53, 9.19, 121.48 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 111 + H TYR 112 OK 100 100 100 100 2.4-3.1 3.3=100 H LEU 108 + H TYR 112 OK 40 87 55 83 4.7-6.1 4.6/10557=23...(15) H CYS 121 - H TYR 112 far 0 93 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 7358 from nnoeabs.peaks (4.64, 9.19, 121.48 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H TYR 112 OK 100 100 100 100 3.3-3.6 3.6=100 HG1 THR 110 + H TYR 112 OK 42 100 45 93 5.5-7.0 5.0/7317=41, ~3603=37...(9) Violated in 0 structures by 0.00 A. Peak 7359 from nnoeabs.peaks (2.00, 9.19, 121.48 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.99: * HB2 GLN 111 + H TYR 112 OK 98 100 100 98 2.1-4.2 4.6=73, 1.8/7360=51...(12) QE MET 113 + H TYR 112 OK 56 100 60 94 3.6-6.5 3722/7377=63...(14) QE MET 59 - H TYR 112 poor 20 99 20 - 4.3-8.4 QE MET 11 - H TYR 112 far 0 100 0 - 8.2-20.1 Violated in 1 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (1.90, 9.19, 121.48 ppm; 4.40 A): 2 out of 8 assignments used, quality = 0.99: * HB3 GLN 111 + H TYR 112 OK 99 100 100 99 3.0-4.2 4.6=86, 1.8/7359=53...(14) HB3 LEU 69 + H TYR 112 OK 38 99 40 96 4.7-7.2 3.2/9919=42, 3.2/9875=33...(22) HG13 ILE 83 - H TYR 112 far 0 90 0 - 6.7-8.4 HB ILE 136 - H TYR 112 far 0 93 0 - 8.0-10.9 HB2 LYS 24 - H TYR 112 far 0 100 0 - 8.4-18.2 HB3 LEU 132 - H TYR 112 far 0 68 0 - 8.8-12.0 HB2 MET 59 - H TYR 112 far 0 81 0 - 9.0-12.7 HB2 ARG 144 - H TYR 112 far 0 68 0 - 9.6-19.5 Violated in 0 structures by 0.00 A. Peak 7361 from nnoeabs.peaks (2.13, 9.19, 121.48 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 111 + H TYR 112 OK 100 100 100 100 1.8-5.7 1.8/7362=75, 3.0/7360=72...(8) HB VAL 73 + H TYR 112 OK 28 97 30 97 7.4-10.6 8549/4.5=81, ~9302=41...(7) Violated in 0 structures by 0.00 A. Peak 7362 from nnoeabs.peaks (2.78, 9.19, 121.48 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.94: * HG3 GLN 111 + H TYR 112 OK 91 100 100 91 3.2-5.4 3.0/7360=51, 3.0/7359=47...(10) HE2 LYS 114 + H TYR 112 OK 30 81 50 74 2.8-8.3 7.0/7371=26, 3609/3.6=21...(10) HB3 TYR 119 - H TYR 112 far 0 100 0 - 8.9-12.5 HB3 ASN 139 - H TYR 112 far 0 73 0 - 9.3-12.2 Violated in 7 structures by 0.09 A. Peak 7365 from nnoeabs.peaks (3.91, 9.19, 121.48 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + H TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 98 - H TYR 112 far 0 93 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 7366 from nnoeabs.peaks (3.25, 9.19, 121.48 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.98: * HB2 TYR 112 + H TYR 112 OK 98 100 100 98 2.1-3.6 1.8/7367=71, 4.0=68...(10) Violated in 4 structures by 0.02 A. Peak 7367 from nnoeabs.peaks (3.41, 9.19, 121.48 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 112 + H TYR 112 OK 99 100 100 99 2.1-3.2 1.8/7366=73, 4.0=70...(10) Violated in 0 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (6.93, 9.19, 121.48 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 112 + H TYR 112 OK 100 100 100 100 1.7-4.2 4.5=92, 2.7/7366=83...(12) HD21 ASN 139 - H TYR 112 far 0 85 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 7370 from nnoeabs.peaks (8.87, 9.19, 121.48 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H TYR 112 OK 100 100 100 100 2.0-3.1 7377=100, 7380/7367=42...(15) Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (7.38, 9.19, 121.48 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 114 + H TYR 112 OK 99 100 100 99 3.4-5.0 3.0/7377=90, 3613/3.6=77...(11) Violated in 1 structures by 0.00 A. Peak 7372 from nnoeabs.peaks (8.87, 8.87, 118.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H MET 113 OK 100 100 - 100 Peak 7373 from nnoeabs.peaks (3.61, 8.87, 118.99 ppm; 6.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + H MET 113 OK 100 100 100 100 3.6-5.0 7354/7377=90, 10554=90...(15) Violated in 0 structures by 0.00 A. Peak 7374 from nnoeabs.peaks (3.81, 8.87, 118.99 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 110 + H MET 113 OK 100 100 100 100 3.2-4.3 3590=91, 3591/7384=60...(17) HA GLN 133 - H MET 113 far 0 83 0 - 6.4-9.5 HD2 PRO 118 - H MET 113 far 0 90 0 - 6.6-8.8 HA LEU 66 - H MET 113 far 0 97 0 - 6.9-8.7 Violated in 1 structures by 0.01 A. Peak 7377 from nnoeabs.peaks (9.19, 8.87, 118.99 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + H MET 113 OK 100 100 100 100 2.0-3.1 7370=97, 7367/7380=41...(15) Violated in 0 structures by 0.00 A. Peak 7378 from nnoeabs.peaks (3.91, 8.87, 118.99 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 112 + H MET 113 OK 100 100 100 100 3.5-3.6 3.6=100 HA MET 46 - H MET 113 far 0 97 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 7379 from nnoeabs.peaks (3.25, 8.87, 118.99 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + H MET 113 OK 100 100 100 100 2.1-4.1 1.8/7380=79, 4.7=65...(15) Violated in 1 structures by 0.00 A. Peak 7380 from nnoeabs.peaks (3.41, 8.87, 118.99 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 112 + H MET 113 OK 99 100 100 99 1.9-4.1 1.8/7379=71, 4.7=58...(14) Violated in 1 structures by 0.01 A. Peak 7381 from nnoeabs.peaks (6.93, 8.87, 118.99 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 112 + H MET 113 OK 100 100 100 100 1.4-4.3 2.7/7380=76, 2.7/7379=73...(13) HD21 ASN 139 - H MET 113 far 0 85 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 7383 from nnoeabs.peaks (4.00, 8.87, 118.99 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 113 + H MET 113 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 114 + H MET 113 OK 33 100 35 94 5.0-5.5 ~6457=22, ~7405=22...(18) HA LEU 69 - H MET 113 far 0 100 0 - 6.7-10.0 HB THR 107 - H MET 113 far 0 87 0 - 8.6-10.1 HB3 SER 127 - H MET 113 far 0 97 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 7384 from nnoeabs.peaks (2.19, 8.87, 118.99 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 113 + H MET 113 OK 100 100 100 100 2.1-3.6 4.1=60, 1.8/3698=55...(19) HB3 PRO 57 - H MET 113 far 0 97 0 - 6.4-11.5 HB2 MET 46 - H MET 113 far 0 100 0 - 7.2-9.8 Violated in 9 structures by 0.06 A. Peak 7385 from nnoeabs.peaks (2.27, 8.87, 118.99 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H MET 113 OK 100 100 100 100 2.5-3.6 1.8/7384=77, 3698=71...(20) HG2 MET 113 + H MET 113 OK 83 83 100 100 1.3-4.4 1.8/3714=67, 3.0/7384=58...(26) HG2 GLU 120 - H MET 113 far 0 63 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 7386 from nnoeabs.peaks (2.25, 8.87, 118.99 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 113 + H MET 113 OK 100 100 100 100 1.3-4.4 3706=78, 1.8/3714=71...(26) HB3 MET 113 + H MET 113 OK 83 83 100 100 2.5-3.6 1.8/7384=81, 4.1=75...(20) Violated in 0 structures by 0.00 A. Peak 7387 from nnoeabs.peaks (2.75, 8.87, 118.99 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 113 + H MET 113 OK 100 100 100 100 2.8-4.5 3714=71, 1.8/3706=54...(25) HE2 LYS 114 + H MET 113 OK 41 97 45 94 2.3-7.0 ~3820=25, ~3820=21...(23) HB3 TYR 70 - H MET 113 far 0 83 0 - 6.1-9.0 HB3 GLU 120 - H MET 113 far 0 76 0 - 7.0-10.7 HB3 MET 46 - H MET 113 far 0 63 0 - 8.2-11.3 HB2 ASN 96 - H MET 113 far 0 97 0 - 8.7-20.6 Violated in 6 structures by 0.10 A. Peak 7388 from nnoeabs.peaks (1.99, 8.87, 118.99 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 113 + H MET 113 OK 100 100 100 100 1.8-4.4 3722=100, 3724/7384=81...(27) HB2 GLN 111 + H MET 113 OK 76 100 90 85 4.9-6.6 4.6/7377=51, ~3613=32...(9) QE MET 59 - H MET 113 far 0 100 0 - 6.1-10.3 HB3 ARG 124 - H MET 113 far 0 87 0 - 9.6-13.3 Violated in 1 structures by 0.00 A. Peak 7389 from nnoeabs.peaks (7.38, 8.87, 118.99 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + H MET 113 OK 100 100 100 100 2.4-3.1 3.0=100 Violated in 0 structures by 0.00 A. Peak 7391 from nnoeabs.peaks (7.38, 7.38, 115.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 114 + H LYS 114 OK 100 100 - 100 H ARG 49 + H ARG 49 OK 100 100 - 100 Peak 7392 from nnoeabs.peaks (3.81, 7.38, 115.73 ppm; 3.89 A): 3 out of 9 assignments used, quality = 1.00: * HA THR 110 + H LYS 114 OK 99 100 100 99 2.6-4.2 7374/3.0=53...(20) HA3 GLY 50 + H ARG 49 OK 90 98 100 92 4.7-5.3 2.9/6472=71, 3.6/8208=48...(9) HA GLN 47 + H ARG 49 OK 76 89 100 85 3.4-4.4 3.6/6451=57, 2.9/8199=25...(8) HD2 PRO 118 - H ARG 49 far 0 89 0 - 5.7-9.5 HD2 PRO 118 - H LYS 114 far 0 90 0 - 5.8-8.7 HA GLN 133 - H LYS 114 far 0 83 0 - 6.7-8.9 HA LEU 66 - H LYS 114 far 0 97 0 - 8.0-10.0 HA GLN 47 - H LYS 114 far 0 90 0 - 8.1-11.6 HA GLN 133 - H ARG 49 far 0 82 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 7393 from nnoeabs.peaks (4.64, 7.38, 115.73 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 111 + H LYS 114 OK 100 100 100 100 3.3-4.7 3613=100, 3615/7405=49...(17) HG1 THR 110 + H LYS 114 OK 42 100 50 84 4.4-6.0 3.0/10450=32...(16) HA ASN 139 - H LYS 114 far 0 99 0 - 8.6-14.8 Violated in 2 structures by 0.02 A. Peak 7395 from nnoeabs.peaks (3.91, 7.38, 115.73 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HA TYR 112 + H LYS 114 OK 97 100 100 97 3.8-5.4 7415/7412=49...(12) HA MET 46 + H ARG 49 OK 95 96 100 99 3.2-4.0 10681=52, 9824/6464=42...(16) HA MET 46 - H LYS 114 far 0 97 0 - 7.3-9.6 HA2 GLY 143 - H LYS 114 far 0 78 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 7396 from nnoeabs.peaks (8.87, 7.38, 115.73 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + H LYS 114 OK 100 100 100 100 2.4-3.1 3.0=100 Violated in 0 structures by 0.00 A. Peak 7397 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: HA LYS 114 + H LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 * HA MET 113 + H LYS 114 OK 100 100 100 100 3.4-3.6 3.6=85, 3.0/7398=39...(26) HA LYS 114 - H ARG 49 far 0 100 0 - 6.3-9.6 HA MET 113 - H ARG 49 far 0 100 0 - 7.9-11.9 HA LEU 69 - H LYS 114 far 0 100 0 - 9.3-11.9 HB THR 107 - H LYS 114 far 0 87 0 - 9.5-11.1 HB3 SER 138 - H LYS 114 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 7398 from nnoeabs.peaks (2.19, 7.38, 115.73 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HB2 MET 113 + H LYS 114 OK 100 100 100 100 2.2-4.4 7384/3.0=56...(24) HB2 MET 46 + H ARG 49 OK 28 100 45 62 4.9-5.5 3.0/10681=33...(7) HB2 MET 46 - H LYS 114 far 0 100 0 - 5.5-8.1 HB3 PRO 57 - H LYS 114 far 0 97 0 - 6.8-10.6 HB2 MET 113 - H ARG 49 far 0 100 0 - 7.8-12.0 HG2 PRO 129 - H ARG 49 far 0 86 0 - 8.4-14.0 Violated in 7 structures by 0.12 A. Peak 7399 from nnoeabs.peaks (2.27, 7.38, 115.73 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + H LYS 114 OK 100 100 100 100 2.2-4.3 1.8/7398=62, 4.7=52...(25) HG2 MET 113 + H LYS 114 OK 83 83 100 100 1.8-5.2 3.3/3729=50, 3.0/7398=47...(33) HB3 MET 113 - H ARG 49 far 0 100 0 - 9.2-13.1 HG2 GLU 120 - H LYS 114 far 0 63 0 - 9.3-13.4 HG3 PRO 129 - H ARG 49 far 0 98 0 - 9.3-13.7 HG2 MET 113 - H ARG 49 far 0 82 0 - 9.5-13.6 Violated in 1 structures by 0.01 A. Peak 7400 from nnoeabs.peaks (2.25, 7.38, 115.73 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 113 + H LYS 114 OK 100 100 100 100 1.8-5.2 3706/3.0=61, 3.3/3729=60...(33) HB3 MET 113 + H LYS 114 OK 83 83 100 100 2.2-4.3 1.8/7398=69, 4.7=69...(25) HB3 MET 113 - H ARG 49 far 0 82 0 - 9.2-13.1 HG3 PRO 129 - H ARG 49 far 0 95 0 - 9.3-13.7 HG2 MET 113 - H ARG 49 far 0 100 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 7401 from nnoeabs.peaks (2.75, 7.38, 115.73 ppm; 4.75 A): 3 out of 11 assignments used, quality = 1.00: * HG3 MET 113 + H LYS 114 OK 100 100 100 100 3.5-5.5 3714/3.0=81, 3.3/3729=75...(34) HE2 LYS 114 + H LYS 114 OK 97 97 100 100 1.8-4.9 1.8/3820=91, 3738/3.0=78...(37) HB3 MET 46 + H ARG 49 OK 55 62 100 89 5.1-6.1 3.0/10681=62...(8) HB3 MET 46 - H LYS 114 far 0 63 0 - 6.3-9.6 HB3 TYR 70 - H LYS 114 far 0 83 0 - 7.3-10.9 HE2 LYS 114 - H ARG 49 far 0 97 0 - 8.0-11.8 HB3 GLU 120 - H LYS 114 far 0 76 0 - 8.3-12.3 HB3 PHE 43 - H ARG 49 far 0 100 0 - 8.8-10.1 HB2 ASN 96 - H LYS 114 far 0 97 0 - 9.2-22.4 HB2 ASN 54 - H LYS 114 far 0 100 0 - 9.3-15.0 HG3 MET 113 - H ARG 49 far 0 100 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 7402 from nnoeabs.peaks (1.99, 7.38, 115.73 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: * QE MET 113 + H LYS 114 OK 100 100 100 100 3.1-4.9 3729=100, 3722/3.0=65...(27) HB2 GLN 111 - H LYS 114 poor 20 100 20 - 5.2-6.8 QE MET 59 - H LYS 114 far 0 100 0 - 6.8-11.4 HG3 PRO 52 - H ARG 49 far 0 97 0 - 7.0-8.4 QE MET 113 - H ARG 49 far 0 100 0 - 7.0-12.3 HG3 GLU 122 - H ARG 49 far 0 95 0 - 8.4-13.3 HG3 PRO 52 - H LYS 114 far 0 98 0 - 9.1-12.5 Violated in 16 structures by 0.28 A. Peak 7403 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 114 + H LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 HA MET 113 + H LYS 114 OK 100 100 100 100 3.4-3.6 3.6=85, 3.0/7398=39...(26) HA LYS 114 - H ARG 49 far 0 100 0 - 6.3-9.6 HA MET 113 - H ARG 49 far 0 100 0 - 7.9-11.9 HA LEU 69 - H LYS 114 far 0 100 0 - 9.3-11.9 HB THR 107 - H LYS 114 far 0 87 0 - 9.5-11.1 HB3 SER 138 - H LYS 114 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 7404 from nnoeabs.peaks (1.65, 7.38, 115.73 ppm; 2.94 A): 1 out of 12 assignments used, quality = 0.99: * HB2 LYS 114 + H LYS 114 OK 99 100 100 99 2.1-3.6 3742=69, 1.8/7405=58...(17) HD2 LYS 48 - H ARG 49 poor 19 91 35 61 4.2-5.9 3.6/6456=16, 3.6/6455=16...(9) HG13 ILE 136 - H LYS 114 far 5 100 5 - 4.0-8.6 HD3 LYS 48 - H ARG 49 far 4 77 5 - 4.3-6.3 HG2 ARG 140 - H LYS 114 far 0 100 0 - 5.9-10.9 HB2 LYS 114 - H ARG 49 far 0 100 0 - 7.7-11.9 HB2 LEU 95 - H LYS 114 far 0 92 0 - 7.8-18.0 HB2 PRO 57 - H LYS 114 far 0 100 0 - 7.9-11.4 HG2 ARG 140 - H ARG 49 far 0 99 0 - 8.2-19.1 HB2 ARG 145 - H LYS 114 far 0 87 0 - 8.7-18.8 HG13 ILE 136 - H ARG 49 far 0 100 0 - 9.9-16.6 HG2 ARG 124 - H LYS 114 far 0 96 0 - 9.9-15.6 Violated in 15 structures by 0.41 A. Peak 7405 from nnoeabs.peaks (1.44, 7.38, 115.73 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 114 + H LYS 114 OK 100 100 100 100 2.1-3.6 3754=88, 1.8/3742=68...(20) HG2 LYS 48 - H ARG 49 far 5 97 5 - 3.0-5.6 HG2 LYS 24 - H LYS 114 far 0 63 0 - 7.8-22.3 HB3 LEU 66 - H LYS 114 far 0 96 0 - 8.2-11.1 HB3 LYS 114 - H ARG 49 far 0 100 0 - 8.4-11.6 Violated in 4 structures by 0.06 A. Peak 7406 from nnoeabs.peaks (0.45, 7.38, 115.73 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + H LYS 114 OK 100 100 100 100 2.1-4.5 1.8/3776=75, 2.9/7405=74...(33) HG2 LYS 114 - H ARG 49 far 0 100 0 - 7.8-13.0 QG2 VAL 82 - H LYS 114 far 0 71 0 - 9.9-11.8 Violated in 9 structures by 0.15 A. Peak 7407 from nnoeabs.peaks (1.05, 7.38, 115.73 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 114 + H LYS 114 OK 100 100 100 100 1.5-4.3 3776=64, 2.9/7405=59...(28) QG2 THR 110 + H LYS 114 OK 75 78 100 95 3.4-4.1 10638/7409=24...(19) HB2 LEU 116 - H LYS 114 far 0 89 0 - 5.2-7.9 QG2 VAL 53 - H LYS 114 far 0 100 0 - 5.5-8.3 QG2 VAL 53 - H ARG 49 far 0 100 0 - 6.1-9.0 HG3 LYS 114 - H ARG 49 far 0 100 0 - 7.2-12.1 QD2 LEU 26 - H LYS 114 far 0 78 0 - 8.8-11.5 HB2 LEU 116 - H ARG 49 far 0 88 0 - 9.0-13.0 QG2 THR 110 - H ARG 49 far 0 77 0 - 9.8-12.6 Violated in 7 structures by 0.04 A. Peak 7409 from nnoeabs.peaks (1.49, 7.38, 115.73 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.90: * HD3 LYS 114 + H LYS 114 OK 90 100 90 100 3.1-5.8 3800/3742=67...(32) HG3 PRO 57 - H LYS 114 far 0 68 0 - 8.0-10.1 HD3 LYS 114 - H ARG 49 far 0 100 0 - 9.7-12.8 QB ALA 134 - H LYS 114 far 0 95 0 - 9.8-12.2 HB2 GLU 122 - H ARG 49 far 0 88 0 - 9.9-12.4 Violated in 12 structures by 0.35 A. Peak 7410 from nnoeabs.peaks (2.76, 7.38, 115.73 ppm; 4.75 A): 3 out of 10 assignments used, quality = 1.00: * HE2 LYS 114 + H LYS 114 OK 100 100 100 100 1.8-4.9 1.8/3820=91, 3738/3.0=80...(37) HG3 MET 113 + H LYS 114 OK 97 97 100 100 3.5-5.5 3714/3.0=77, 3.3/3729=75...(34) HG3 GLN 111 + H LYS 114 OK 29 81 40 91 5.9-7.6 3.9/3613=68...(13) HB3 TYR 119 - H ARG 49 far 0 75 0 - 7.3-11.5 HB3 TYR 119 - H LYS 114 far 0 76 0 - 7.8-10.9 HE2 LYS 114 - H ARG 49 far 0 100 0 - 8.0-11.8 HB3 PHE 43 - H ARG 49 far 0 94 0 - 8.8-10.1 HB2 ASN 96 - H LYS 114 far 0 81 0 - 9.2-22.4 HB2 ASN 54 - H LYS 114 far 0 98 0 - 9.3-15.0 HG3 MET 113 - H ARG 49 far 0 97 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 7412 from nnoeabs.peaks (8.12, 7.38, 115.73 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 115 + H LYS 114 OK 100 100 100 100 2.1-3.6 7418=94, 7421/7405=44...(14) H TYR 115 - H ARG 49 far 0 100 0 - 7.9-11.1 H SER 138 - H LYS 114 far 0 76 0 - 9.5-13.8 H THR 107 - H LYS 114 far 0 57 0 - 9.6-10.9 Violated in 3 structures by 0.04 A. Peak 7413 from nnoeabs.peaks (8.12, 8.12, 110.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + H TYR 115 OK 100 100 - 100 Peak 7414 from nnoeabs.peaks (4.64, 8.12, 110.38 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + H TYR 115 OK 100 100 100 100 3.1-5.1 3613/7412=81...(11) HG1 THR 110 - H TYR 115 far 0 100 0 - 6.7-9.0 Violated in 1 structures by 0.01 A. Peak 7415 from nnoeabs.peaks (3.91, 8.12, 110.38 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: * HA TYR 112 + H TYR 115 OK 98 100 100 98 3.2-5.4 9381/7435=64, 3661=60...(14) HA MET 46 - H TYR 115 far 5 97 5 - 5.2-8.3 Violated in 2 structures by 0.06 A. Peak 7417 from nnoeabs.peaks (4.00, 8.12, 110.38 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 114 + H TYR 115 OK 100 100 100 100 3.4-3.6 3.6=100 * HA MET 113 + H TYR 115 OK 91 100 100 91 3.6-5.7 3.6/7412=75, 4.9/7415=40...(5) HA LEU 69 - H TYR 115 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 7418 from nnoeabs.peaks (7.38, 8.12, 110.38 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + H TYR 115 OK 100 100 100 100 2.1-3.6 7412=100, 7405/7421=45...(14) H ARG 49 - H TYR 115 far 0 100 0 - 7.9-11.1 Violated in 2 structures by 0.03 A. Peak 7419 from nnoeabs.peaks (4.00, 8.12, 110.38 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 114 + H TYR 115 OK 100 100 100 100 3.4-3.6 3.6=100 HA MET 113 + H TYR 115 OK 91 100 100 91 3.6-5.7 3.6/7412=75, 4.9/7415=40...(5) HA LEU 69 - H TYR 115 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 7420 from nnoeabs.peaks (1.65, 8.12, 110.38 ppm; 3.57 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LYS 114 + H TYR 115 OK 100 100 100 100 2.3-4.2 1.8/7421=81, 3752=78...(15) HG13 ILE 136 - H TYR 115 far 0 100 0 - 5.6-10.1 HG2 ARG 140 - H TYR 115 far 0 100 0 - 7.2-13.2 HB2 PRO 57 - H TYR 115 far 0 100 0 - 7.3-10.8 HB2 LEU 95 - H TYR 115 far 0 92 0 - 8.1-16.5 HD2 LYS 24 - H TYR 115 far 0 78 0 - 8.5-21.3 HB2 ARG 145 - H TYR 115 far 0 87 0 - 8.6-21.0 HG2 ARG 124 - H TYR 115 far 0 96 0 - 9.2-15.0 HB3 LEU 26 - H TYR 115 far 0 92 0 - 9.6-14.9 Violated in 8 structures by 0.13 A. Peak 7421 from nnoeabs.peaks (1.44, 8.12, 110.38 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LYS 114 + H TYR 115 OK 99 100 100 99 2.0-3.9 3764=62, 1.8/7420=61...(14) HG2 LYS 24 - H TYR 115 far 0 63 0 - 6.3-20.7 HB3 LEU 66 - H TYR 115 far 0 96 0 - 6.4-9.8 Violated in 8 structures by 0.10 A. Peak 7422 from nnoeabs.peaks (0.45, 8.12, 110.38 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + H TYR 115 OK 100 100 100 100 2.7-5.6 2.9/7421=80, 2.9/7420=75...(14) Violated in 16 structures by 0.69 A. Peak 7423 from nnoeabs.peaks (1.05, 8.12, 110.38 ppm; 4.20 A): 4 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + H TYR 115 OK 100 100 100 100 1.0-5.3 2.9/7421=79, 1.8/7422=75...(13) QG2 VAL 53 + H TYR 115 OK 93 100 95 98 3.5-6.0 8236/7431=66...(17) QG2 THR 110 + H TYR 115 OK 65 78 90 92 4.4-6.1 9278/7431=37...(11) HB2 LEU 116 + H TYR 115 OK 32 89 40 90 4.0-6.6 3.9/7435=61...(11) QD2 LEU 26 - H TYR 115 far 0 78 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 7428 from nnoeabs.peaks (4.51, 8.12, 110.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + H TYR 115 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7429 from nnoeabs.peaks (2.95, 8.12, 110.38 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 115 + H TYR 115 OK 100 100 100 100 3.4-3.8 1.8/7430=76, 4.0=75...(14) HB3 TYR 27 - H TYR 115 far 0 87 0 - 9.9-19.0 Violated in 12 structures by 0.04 A. Peak 7430 from nnoeabs.peaks (2.69, 8.12, 110.38 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 115 + H TYR 115 OK 100 100 100 100 2.5-3.1 1.8/7429=70, 4.0=68...(19) HB3 MET 46 - H TYR 115 far 6 57 10 - 4.6-7.3 HB2 PHE 43 - H TYR 115 far 0 100 0 - 8.1-10.9 HB3 CYS 121 - H TYR 115 far 0 85 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 7431 from nnoeabs.peaks (7.31, 8.12, 110.38 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + H TYR 115 OK 100 100 100 100 1.4-3.5 2.5/7430=55, 2.5/7429=53...(23) H PHE 67 - H TYR 115 far 0 92 0 - 8.8-11.6 QE PHE 106 - H TYR 115 far 0 73 0 - 9.6-16.1 Violated in 2 structures by 0.01 A. Peak 7432 from nnoeabs.peaks (7.16, 8.12, 110.38 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * QE TYR 115 + H TYR 115 OK 100 100 100 100 3.5-5.0 2.2/7431=90, 4.5/7430=53...(22) QD TYR 117 - H TYR 115 far 14 92 15 - 5.2-7.1 QD PHE 106 - H TYR 115 far 0 76 0 - 10.0-14.1 Violated in 4 structures by 0.08 A. Peak 7433 from nnoeabs.peaks (8.38, 8.12, 110.38 ppm; 3.17 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 116 + H TYR 115 OK 98 100 100 98 1.8-3.1 7435=83, 4.7/7430=25...(19) H TYR 117 + H TYR 115 OK 50 81 80 78 2.8-7.1 4.5/7435=28...(13) Violated in 0 structures by 0.00 A. Peak 7434 from nnoeabs.peaks (8.38, 8.38, 115.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + H LEU 116 OK 100 100 - 100 H SER 103 + H SER 103 OK 38 38 - 100 Peak 7435 from nnoeabs.peaks (8.12, 8.38, 115.59 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: * H TYR 115 + H LEU 116 OK 98 100 100 98 1.8-3.1 7433=66, 7430/4.7=29...(19) H THR 107 - H SER 103 far 0 24 0 - 5.0-6.5 H HIS 14 - H SER 103 far 0 40 0 - 9.3-19.1 Violated in 0 structures by 0.00 A. Peak 7436 from nnoeabs.peaks (4.51, 8.38, 115.59 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 115 + H LEU 116 OK 100 100 100 100 3.2-3.6 3.6=100 HA HIS 14 - H SER 103 far 0 52 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 7437 from nnoeabs.peaks (2.95, 8.38, 115.59 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: * HB2 TYR 115 + H LEU 116 OK 100 100 100 100 3.3-4.6 4.7=100 HB2 PHE 106 + H SER 103 OK 50 52 100 97 4.8-5.7 10149/3.0=60...(9) HE3 LYS 93 - H SER 103 far 0 47 0 - 8.8-18.5 HE2 LYS 93 - H SER 103 far 0 52 0 - 9.1-19.4 HE2 LYS 61 - H SER 103 far 0 42 0 - 9.5-16.7 HB3 PHE 67 - H LEU 116 far 0 100 0 - 9.7-12.9 HB3 TYR 27 - H LEU 116 far 0 87 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 7438 from nnoeabs.peaks (2.69, 8.38, 115.59 ppm; 4.78 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TYR 115 + H LEU 116 OK 100 100 100 100 2.0-3.8 4.7=100 HB3 MET 46 + H LEU 116 OK 29 57 70 71 4.1-7.0 4.2/10686=22...(12) HB3 CYS 121 - H LEU 116 far 0 85 0 - 7.6-13.8 HB2 PHE 43 - H LEU 116 far 0 100 0 - 8.2-10.8 HB3 ASP 13 - H SER 103 far 0 51 0 - 8.4-19.1 Violated in 0 structures by 0.00 A. Peak 7439 from nnoeabs.peaks (7.31, 8.38, 115.59 ppm; 4.97 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 115 + H LEU 116 OK 100 100 100 100 3.0-4.6 4.8=100 QE PHE 106 - H SER 103 poor 9 32 95 30 3.4-6.6 4.4/7437=18...(3) H PHE 67 - H LEU 116 far 0 92 0 - 7.6-10.7 HZ2 TRP 17 - H SER 103 far 0 36 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 7441 from nnoeabs.peaks (4.73, 8.38, 115.59 ppm; 5.91 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + H LEU 116 OK 100 100 100 100 2.8-2.9 2.9=100 HA TYR 117 + H LEU 116 OK 81 83 100 98 3.8-5.5 8158/11435=33...(14) HA THR 51 - H LEU 116 far 5 99 5 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 7442 from nnoeabs.peaks (1.04, 8.38, 115.59 ppm; 4.03 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 116 + H LEU 116 OK 100 100 100 100 2.7-4.0 3.9=100 QD2 LEU 116 + H LEU 116 OK 58 60 100 97 2.0-4.4 2.1/7444=74, 5.0=53...(18) QG2 VAL 53 + H LEU 116 OK 55 87 80 79 4.1-6.7 8236/4.8=34...(17) QD2 LEU 69 - H LEU 116 poor 18 63 45 63 4.1-9.2 8478/10294=18...(15) HG3 LYS 114 - H LEU 116 poor 18 89 20 - 3.8-7.6 QG2 THR 110 - H LEU 116 far 0 100 0 - 6.3-7.3 QG2 THR 110 - H SER 103 far 0 51 0 - 8.9-11.3 QD2 LEU 69 - H SER 103 far 0 26 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 7443 from nnoeabs.peaks (0.68, 8.38, 115.59 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H LEU 116 OK 100 100 100 100 2.6-3.9 3.9=97, 3.0/7444=58...(11) QD2 LEU 66 + H LEU 116 OK 81 97 90 92 3.1-6.7 2.1/10294=44...(17) QD2 LEU 39 - H LEU 116 far 10 97 10 - 4.9-9.6 QD1 ILE 83 - H LEU 116 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 7444 from nnoeabs.peaks (1.40, 8.38, 115.59 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.97: * HG LEU 116 + H LEU 116 OK 97 100 100 97 1.7-3.4 4.9=51, 2.1/7445=33...(18) HD2 LYS 114 - H LEU 116 far 15 100 15 - 3.6-7.5 HG2 ARG 49 - H LEU 116 far 0 90 0 - 5.8-9.9 HB2 LEU 69 - H LEU 116 far 0 85 0 - 6.2-10.1 HG LEU 132 - H LEU 116 far 0 71 0 - 7.3-8.8 HB3 LEU 39 - H LEU 116 far 0 68 0 - 7.4-10.3 HG2 LYS 24 - H LEU 116 far 0 98 0 - 7.5-19.5 HB2 ARG 109 - H LEU 116 far 0 78 0 - 9.5-11.1 HB2 ARG 35 - H LEU 116 far 0 100 0 - 9.6-16.1 HB2 ARG 109 - H SER 103 far 0 34 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 7445 from nnoeabs.peaks (0.99, 8.38, 115.59 ppm; 3.96 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 116 + H LEU 116 OK 100 100 100 100 3.0-4.3 2.1/7444=72, 4.6=65...(20) QD2 LEU 116 + H LEU 116 OK 83 85 100 98 2.0-4.4 2.1/7444=72, 5.0=50...(18) QD2 LEU 69 + H LEU 116 OK 25 83 40 76 4.1-9.2 8478/10294=26...(14) HG12 ILE 136 - H LEU 116 far 0 100 0 - 7.5-11.0 QD1 LEU 29 - H LEU 116 far 0 63 0 - 8.7-14.2 HB2 LEU 39 - H LEU 116 far 0 98 0 - 8.7-11.7 QD2 LEU 69 - H SER 103 far 0 37 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 7446 from nnoeabs.peaks (1.01, 8.38, 115.59 ppm; 4.07 A): 4 out of 9 assignments used, quality = 1.00: * QD2 LEU 116 + H LEU 116 OK 99 100 100 99 2.0-4.4 2.1/7444=75, 5.0=54...(21) QD1 LEU 116 + H LEU 116 OK 85 85 100 100 3.0-4.3 2.1/7444=75, 4.6=71...(19) HB2 LEU 116 + H LEU 116 OK 60 60 100 100 2.7-4.0 3.9=100 QD2 LEU 69 + H LEU 116 OK 38 100 45 84 4.1-9.2 8478/10294=38...(16) QG2 THR 110 - H LEU 116 far 0 73 0 - 6.3-7.3 HG12 ILE 136 - H LEU 116 far 0 87 0 - 7.5-11.0 HB2 LEU 39 - H LEU 116 far 0 63 0 - 8.7-11.7 QG2 THR 110 - H SER 103 far 0 32 0 - 8.9-11.3 QD2 LEU 69 - H SER 103 far 0 52 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 7448 from nnoeabs.peaks (8.40, 8.40, 120.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 117 + H TYR 117 OK 100 100 - 100 Peak 7450 from nnoeabs.peaks (4.73, 8.40, 120.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 116 + H TYR 117 OK 100 100 100 100 2.5-3.6 3.6=100 HA TYR 117 + H TYR 117 OK 83 83 100 100 2.3-2.9 2.9=100 HA THR 51 - H TYR 117 far 15 99 15 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 7451 from nnoeabs.peaks (1.04, 8.40, 120.32 ppm; 5.15 A): 5 out of 6 assignments used, quality = 1.00: * HB2 LEU 116 + H TYR 117 OK 100 100 100 100 2.0-4.6 4.5=100 QD2 LEU 116 + H TYR 117 OK 58 60 100 97 3.6-5.2 2.1/3893=47, 2.1/3885=41...(20) QG2 VAL 53 + H TYR 117 OK 34 87 50 79 4.8-9.0 10492/10478=45...(13) QD2 LEU 69 + H TYR 117 OK 25 63 60 67 4.3-10.3 8459/9405=33...(13) HG3 LYS 114 + H TYR 117 OK 23 89 30 87 5.4-8.9 10204/7459=44...(8) QG2 THR 110 - H TYR 117 far 0 100 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 7452 from nnoeabs.peaks (0.68, 8.40, 120.32 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H TYR 117 OK 100 100 100 100 1.6-4.4 4.5=100 QD2 LEU 66 + H TYR 117 OK 72 97 90 82 5.0-8.7 7443/4.5=29, 9862/4.5=26...(11) QD1 ILE 83 - H TYR 117 poor 20 100 20 - 6.2-9.2 QD2 LEU 39 - H TYR 117 far 0 97 0 - 6.8-10.7 Violated in 0 structures by 0.00 A. Peak 7453 from nnoeabs.peaks (1.40, 8.40, 120.32 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HG LEU 116 + H TYR 117 OK 100 100 100 100 3.1-4.9 7444/4.5=94, 2.1/3893=57...(18) HD2 LYS 114 + H TYR 117 OK 75 100 85 89 5.8-9.4 3787/9312=44...(8) HG LEU 132 + H TYR 117 OK 48 71 100 68 5.6-7.1 11004/10300=46...(4) HG2 ARG 49 + H TYR 117 OK 30 90 65 51 6.8-10.5 10720/7459=24...(5) HB2 LEU 69 - H TYR 117 poor 17 85 30 68 6.8-11.7 3890/3893=23...(6) HB2 ARG 109 - H TYR 117 far 0 78 0 - 8.9-12.4 HB3 LEU 39 - H TYR 117 far 0 68 0 - 9.0-12.3 HG2 LYS 24 - H TYR 117 far 0 98 0 - 9.0-22.0 Violated in 0 structures by 0.00 A. Peak 7454 from nnoeabs.peaks (0.99, 8.40, 120.32 ppm; 5.05 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 116 + H TYR 117 OK 100 100 100 100 3.2-5.5 3893=58, 9398/9405=55...(21) QD2 LEU 116 + H TYR 117 OK 84 85 100 99 3.6-5.2 2.1/3893=45, 3901=44...(20) QD2 LEU 69 + H TYR 117 OK 40 83 60 81 4.3-10.3 8459/9405=48...(11) HG12 ILE 136 - H TYR 117 far 10 100 10 - 6.1-10.3 QD1 LEU 29 - H TYR 117 far 0 63 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.01, 8.40, 120.32 ppm; 5.28 A): 4 out of 6 assignments used, quality = 1.00: * QD2 LEU 116 + H TYR 117 OK 100 100 100 100 3.6-5.2 3901=57, 9402/9405=53...(20) QD1 LEU 116 + H TYR 117 OK 84 85 100 99 3.2-5.5 2.1/3901=52...(20) HB2 LEU 116 + H TYR 117 OK 60 60 100 100 2.0-4.6 4.5=100 QD2 LEU 69 + H TYR 117 OK 54 100 60 91 4.3-10.3 8459/9405=69...(13) HG12 ILE 136 - H TYR 117 far 9 87 10 - 6.1-10.3 QG2 THR 110 - H TYR 117 far 7 73 10 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (4.75, 8.40, 120.32 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 117 + H TYR 117 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 116 + H TYR 117 OK 83 83 100 100 2.5-3.6 3.6=100 HA THR 51 - H TYR 117 far 0 68 0 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (3.45, 8.40, 120.32 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 117 + H TYR 117 OK 100 100 100 100 2.2-3.9 3.9=100 HB3 PHE 45 - H TYR 117 far 0 96 0 - 5.7-13.1 HA LEU 42 - H TYR 117 far 0 100 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 7458 from nnoeabs.peaks (3.22, 8.40, 120.32 ppm; 4.13 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 117 + H TYR 117 OK 100 100 100 100 2.5-3.9 3.9=100 HG3 MET 46 - H TYR 117 poor 20 100 20 - 4.6-8.4 HD2 ARG 140 - H TYR 117 far 0 100 0 - 6.6-13.3 HD3 ARG 140 - H TYR 117 far 0 100 0 - 8.1-14.3 HD3 ARG 124 - H TYR 117 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 7459 from nnoeabs.peaks (7.14, 8.40, 120.32 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.96: * QD TYR 117 + H TYR 117 OK 96 100 100 96 3.2-4.6 4.5=79, 8716/10300=40...(11) QE PHE 45 - H TYR 117 poor 17 85 20 - 5.3-7.6 QE TYR 115 - H TYR 117 far 0 87 0 - 6.5-10.1 Violated in 10 structures by 0.09 A. Peak 7461 from nnoeabs.peaks (7.86, 7.86, 121.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TYR 119 + H TYR 119 OK 100 100 - 100 H TRP 17 + H TRP 17 OK 28 28 - 100 Peak 7462 from nnoeabs.peaks (4.28, 7.86, 121.00 ppm; 4.87 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 118 + H TYR 119 OK 100 100 100 100 2.7-3.6 3.6=100 HA THR 18 - H TRP 17 poor 11 34 100 33 4.2-5.8 ~10857=33 HA LEU 95 - H TRP 17 far 0 34 0 - 7.4-22.0 HA ARG 49 - H TYR 119 far 0 99 0 - 7.7-12.8 HA2 GLY 50 - H TYR 119 far 0 87 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 7463 from nnoeabs.peaks (1.92, 7.86, 121.00 ppm; 4.48 A): 2 out of 11 assignments used, quality = 1.00: * HB2 PRO 118 + H TYR 119 OK 100 100 100 100 2.9-4.7 4.3=100 HB3 GLU 122 + H TYR 119 OK 49 83 60 98 4.2-7.3 ~4064=45, ~4064=43...(16) HB3 LEU 132 - H TYR 119 far 15 100 15 - 5.1-8.9 HB2 GLN 62 - H TRP 17 poor 9 35 25 - 3.0-11.8 HG2 PRO 12 - H TRP 17 far 0 35 0 - 6.5-12.0 HG3 PRO 12 - H TRP 17 far 0 36 0 - 6.5-11.7 HB2 LYS 24 - H TRP 17 far 0 24 0 - 6.8-20.9 HB3 LEU 69 - H TYR 119 far 0 90 0 - 8.5-14.9 HB2 MET 59 - H TRP 17 far 0 36 0 - 8.5-15.5 HB ILE 136 - H TYR 119 far 0 98 0 - 9.0-13.1 HG13 ILE 83 - H TYR 119 far 0 99 0 - 9.9-15.0 Violated in 1 structures by 0.01 A. Peak 7464 from nnoeabs.peaks (2.42, 7.86, 121.00 ppm; 4.30 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PRO 118 + H TYR 119 OK 100 100 100 100 2.0-4.7 4.3=100 QE MET 46 + H TYR 119 OK 38 100 45 83 3.3-8.0 10701/9420=50...(13) HG3 GLN 25 - H TRP 17 far 0 28 0 - 6.0-17.5 HG2 MET 46 - H TYR 119 far 0 57 0 - 6.6-8.7 HG3 GLN 133 - H TYR 119 far 0 100 0 - 7.6-13.2 HG3 GLU 131 - H TYR 119 far 0 76 0 - 8.0-14.7 HG2 GLN 133 - H TYR 119 far 0 100 0 - 8.6-12.9 Violated in 4 structures by 0.04 A. Peak 7465 from nnoeabs.peaks (2.09, 7.86, 121.00 ppm; 4.89 A): 4 out of 10 assignments used, quality = 1.00: * HG2 PRO 118 + H TYR 119 OK 99 100 100 99 1.8-5.2 1.8/7466=81, 2.3/7467=75...(13) HG2 GLU 122 + H TYR 119 OK 73 98 75 99 3.9-7.4 ~4064=41, ~4064=39...(21) HD2 ARG 49 + H TYR 119 OK 61 90 75 90 4.1-7.9 1.8/7469=29...(13) HB2 PRO 129 + H TYR 119 OK 54 97 75 74 5.3-7.1 3951/4.3=25, 3943/3.6=22...(10) HB3 LYS 61 - H TRP 17 poor 12 31 40 - 2.9-11.0 HB3 GLN 62 - H TRP 17 poor 8 27 30 - 3.7-12.3 HB3 GLN 25 - H TRP 17 far 5 34 15 - 5.8-16.4 HA ARG 35 - H TYR 119 far 0 60 0 - 9.0-18.3 HB2 GLU 131 - H TYR 119 far 0 100 0 - 9.1-13.5 HB2 LEU 26 - H TRP 17 far 0 30 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 7466 from nnoeabs.peaks (2.14, 7.86, 121.00 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.99: * HG3 PRO 118 + H TYR 119 OK 99 100 100 99 1.7-5.6 2.3/7467=73, 2.3/7468=65...(14) HB2 GLN 133 - H TYR 119 far 0 99 0 - 6.5-11.6 HB3 GLN 133 - H TYR 119 far 0 99 0 - 7.8-12.4 HG LEU 29 - H TRP 17 far 0 25 0 - 7.8-21.3 HB VAL 73 - H TYR 119 far 0 87 0 - 7.9-13.0 Violated in 3 structures by 0.07 A. Peak 7467 from nnoeabs.peaks (3.83, 7.86, 121.00 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.98: * HD2 PRO 118 + H TYR 119 OK 98 100 100 98 2.6-4.8 2.3/7466=74, 1.8/7468=70...(14) HA GLN 133 - H TYR 119 far 0 100 0 - 7.1-11.2 HB2 SER 127 - H TYR 119 far 0 93 0 - 7.5-12.0 HA THR 110 - H TYR 119 far 0 90 0 - 10.0-13.2 HA LEU 66 - H TYR 119 far 0 100 0 - 10.0-12.8 Violated in 1 structures by 0.00 A. Peak 7468 from nnoeabs.peaks (4.06, 7.86, 121.00 ppm; 5.24 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 118 + H TYR 119 OK 100 100 100 100 3.7-4.4 1.8/7467=89, 2.3/7466=83...(13) HA GLN 25 - H TRP 17 far 2 23 10 - 4.5-16.9 HA LYS 24 - H TRP 17 far 2 35 5 - 5.2-19.8 HA LEU 132 - H TYR 119 far 0 96 0 - 7.7-11.6 HA LEU 26 - H TRP 17 far 0 35 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 7469 from nnoeabs.peaks (3.08, 7.86, 121.00 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HA TYR 119 + H TYR 119 OK 100 100 100 100 2.6-2.9 2.8=100 HD3 ARG 49 + H TYR 119 OK 41 100 50 81 4.3-8.2 11511/4.3=29...(14) HB2 TYR 27 - H TRP 17 far 0 22 0 - 7.3-18.9 HB3 ASP 30 - H TRP 17 far 0 30 0 - 7.5-24.1 HE3 LYS 34 - H TYR 119 far 0 73 0 - 9.1-25.3 HE2 LYS 34 - H TYR 119 far 0 63 0 - 9.2-25.0 HA2 GLY 78 - H TYR 119 far 0 100 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 7470 from nnoeabs.peaks (2.90, 7.86, 121.00 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: * HB2 TYR 119 + H TYR 119 OK 99 100 100 99 2.1-3.5 3.9=80, 1.8/7471=74...(11) HB2 CYS 121 - H TYR 119 far 0 60 0 - 5.3-7.4 HD2 ARG 35 - H TRP 17 far 0 30 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 7471 from nnoeabs.peaks (2.78, 7.86, 121.00 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.98: * HB3 TYR 119 + H TYR 119 OK 98 100 100 98 2.1-3.6 3.9=78, 1.8/7470=72...(8) HE2 LYS 114 - H TYR 119 far 0 76 0 - 7.3-12.2 HB3 ASP 41 - H TYR 119 far 0 89 0 - 8.1-11.6 HB2 ASN 128 - H TYR 119 far 0 92 0 - 8.8-11.6 HB2 ASP 41 - H TYR 119 far 0 97 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 7472 from nnoeabs.peaks (6.31, 7.86, 121.00 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + H TYR 119 OK 100 100 100 100 1.6-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 7474 from nnoeabs.peaks (9.05, 7.86, 121.00 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 120 + H TYR 119 OK 95 100 100 95 2.4-3.2 7477=73, 4.4/7471=38...(12) Violated in 0 structures by 0.00 A. Peak 7476 from nnoeabs.peaks (9.05, 9.05, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 120 + H GLU 120 OK 100 100 - 100 Peak 7477 from nnoeabs.peaks (7.86, 9.05, 120.42 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + H GLU 120 OK 100 100 100 100 2.4-3.2 7474=100, 7471/4.4=48...(12) H PHE 38 - H GLU 120 far 0 89 0 - 8.4-15.0 Violated in 0 structures by 0.00 A. Peak 7478 from nnoeabs.peaks (3.08, 9.05, 120.42 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 119 + H GLU 120 OK 100 100 100 100 3.4-3.6 3.6=100 HD3 ARG 49 - H GLU 120 far 0 100 0 - 6.7-10.5 HE2 LYS 34 - H GLU 120 far 0 63 0 - 7.0-23.8 HA2 GLY 78 - H GLU 120 far 0 100 0 - 7.5-11.6 HE3 LYS 34 - H GLU 120 far 0 73 0 - 7.5-24.0 Violated in 0 structures by 0.00 A. Peak 7479 from nnoeabs.peaks (2.90, 9.05, 120.42 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TYR 119 + H GLU 120 OK 100 100 100 100 2.0-4.4 4.4=100 HB2 CYS 121 + H GLU 120 OK 47 60 90 88 4.8-6.3 4.1/7493=58, 3.0/7483=27...(10) HD2 ARG 35 - H GLU 120 far 0 92 0 - 9.4-19.4 Violated in 0 structures by 0.00 A. Peak 7480 from nnoeabs.peaks (2.78, 9.05, 120.42 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 119 + H GLU 120 OK 100 100 100 100 2.3-4.5 4.4=100 HE2 LYS 114 - H GLU 120 far 0 76 0 - 7.3-14.2 HB3 ASP 41 - H GLU 120 far 0 89 0 - 8.1-12.1 HB2 ASN 128 - H GLU 120 far 0 92 0 - 8.9-11.5 HB2 ASP 41 - H GLU 120 far 0 97 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 7481 from nnoeabs.peaks (6.31, 9.05, 120.42 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + H GLU 120 OK 100 100 100 100 1.9-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 7483 from nnoeabs.peaks (4.16, 9.05, 120.42 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 120 + H GLU 120 OK 100 100 100 100 2.6-2.9 2.9=100 HA CYS 121 + H GLU 120 OK 68 76 100 90 5.1-5.7 2.9/7493=67, 3.0/7485=19...(13) HG1 THR 74 - H GLU 120 far 5 99 5 - 5.6-11.9 HA PHE 38 - H GLU 120 far 0 99 0 - 6.4-13.9 HA3 GLY 125 - H GLU 120 far 0 98 0 - 6.9-10.0 HA LEU 126 - H GLU 120 far 0 93 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 7484 from nnoeabs.peaks (2.61, 9.05, 120.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + H GLU 120 OK 100 100 100 100 2.2-3.6 3.6=100 HB3 PRO 129 - H GLU 120 poor 10 87 50 23 4.7-7.3 4023/3.6=7, 4006/2.9=6...(5) Violated in 0 structures by 0.00 A. Peak 7485 from nnoeabs.peaks (2.72, 9.05, 120.42 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 120 + H GLU 120 OK 100 100 100 100 2.1-3.6 3.6=100 HB3 CYS 121 + H GLU 120 OK 47 90 65 81 4.6-6.6 4.1/7493=48, 3.0/7483=23...(8) HB3 TYR 70 - H GLU 120 poor 15 100 40 38 4.3-8.2 4017/3.6=13, 4007/2.9=13...(7) HB2 PHE 38 - H GLU 120 far 5 100 5 - 4.9-13.6 HB3 MET 46 - H GLU 120 far 0 100 0 - 5.8-12.1 HG3 MET 113 - H GLU 120 far 0 76 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 7486 from nnoeabs.peaks (2.30, 9.05, 120.42 ppm; 6.78 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + H GLU 120 OK 100 100 100 100 1.8-4.7 4.9=100 HG3 GLU 120 + H GLU 120 OK 90 90 100 100 3.0-4.7 4.9=100 HB3 MET 113 - H GLU 120 lone 2 63 55 5 7.0-9.4 4025/3.6=1 HG2 GLU 131 - H GLU 120 far 0 71 0 - 9.1-14.7 HG3 GLU 75 - H GLU 120 far 0 97 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 7487 from nnoeabs.peaks (2.32, 9.05, 120.42 ppm; 6.78 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 120 + H GLU 120 OK 100 100 100 100 3.0-4.7 4.9=100 HG2 GLU 120 + H GLU 120 OK 90 90 100 100 1.8-4.7 4.9=100 HG3 GLU 75 - H GLU 120 far 0 68 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 7488 from nnoeabs.peaks (8.54, 9.05, 120.42 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * H CYS 121 + H GLU 120 OK 100 100 100 100 2.5-3.3 4.0=100 H MET 46 - H GLU 120 far 0 100 0 - 7.1-11.6 H LEU 72 - H GLU 120 far 0 71 0 - 9.3-12.4 H ASP 40 - H GLU 120 far 0 57 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 7490 from nnoeabs.peaks (8.54, 8.54, 116.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H CYS 121 + H CYS 121 OK 100 100 - 100 H LYS 85 + H LYS 85 OK 28 28 - 100 Peak 7492 from nnoeabs.peaks (3.08, 8.54, 116.13 ppm; 5.99 A): 3 out of 9 assignments used, quality = 1.00: * HA TYR 119 + H CYS 121 OK 100 100 100 100 3.6-5.5 3.6/7493=93, 7505/3.1=93...(12) HE2 LYS 86 + H LYS 85 OK 27 28 100 98 4.4-6.3 10053/3.0=53...(11) HE3 LYS 86 + H LYS 85 OK 26 27 100 97 4.6-6.5 ~10053=54, 3.0/9448=47...(10) HA2 GLY 78 - H CYS 121 poor 20 100 20 - 7.0-10.5 HB3 TRP 88 - H LYS 85 far 5 30 15 - 7.3-9.2 HE2 LYS 34 - H CYS 121 far 0 63 0 - 7.7-26.5 HE3 LYS 34 - H CYS 121 far 0 73 0 - 8.0-26.7 HD3 ARG 49 - H CYS 121 far 0 100 0 - 8.5-11.7 HA2 GLY 78 - H LYS 85 far 0 37 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 7493 from nnoeabs.peaks (9.05, 8.54, 116.13 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 120 + H CYS 121 OK 99 100 100 99 2.5-3.3 4.0=91, 3.6/7495=46...(14) Violated in 0 structures by 0.00 A. Peak 7494 from nnoeabs.peaks (4.16, 8.54, 116.13 ppm; 3.85 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 120 + H CYS 121 OK 100 100 100 100 3.5-3.6 3.6=100 HA CYS 121 + H CYS 121 OK 76 76 100 100 2.7-2.9 2.9=100 HA3 GLY 125 + H CYS 121 OK 25 98 40 63 4.4-8.3 ~10317=32, ~10314=13...(10) HA LEU 126 - H CYS 121 far 0 93 0 - 6.5-8.3 HG1 THR 74 - H CYS 121 far 0 99 0 - 6.8-11.5 HA TRP 88 - H LYS 85 far 0 35 0 - 7.1-8.1 HA LYS 76 - H LYS 85 far 0 33 0 - 8.5-11.1 HA GLU 131 - H CYS 121 far 0 83 0 - 9.1-12.8 HA PHE 38 - H CYS 121 far 0 99 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 7495 from nnoeabs.peaks (2.61, 8.54, 116.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: * HB2 GLU 120 + H CYS 121 OK 97 100 100 97 1.8-4.2 4.6=63, 3.6/7493=51...(18) HB3 PRO 129 - H CYS 121 lone 10 87 75 16 3.5-7.2 4023/4.6=5, 4006/3.6=5...(4) Violated in 7 structures by 0.05 A. Peak 7496 from nnoeabs.peaks (2.72, 8.54, 116.13 ppm; 3.89 A): 3 out of 8 assignments used, quality = 1.00: * HB3 GLU 120 + H CYS 121 OK 98 100 100 98 2.7-3.9 1.8/7495=67, 4.6=61...(18) HB3 CYS 121 + H CYS 121 OK 90 90 100 100 2.1-3.7 4.1=87, 1.8/7500=80...(11) HB2 ASN 84 + H LYS 85 OK 33 34 100 97 3.0-3.6 6930/3.1=64, 4.7=58...(13) HB3 TYR 70 - H CYS 121 far 0 100 0 - 5.5-10.1 HG3 MET 113 - H CYS 121 far 0 76 0 - 7.2-12.4 HB2 PHE 38 - H CYS 121 far 0 100 0 - 7.3-16.1 HB3 MET 46 - H CYS 121 far 0 100 0 - 8.1-14.1 HG3 MET 113 - H LYS 85 far 0 23 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 7497 from nnoeabs.peaks (2.30, 8.54, 116.13 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLU 120 + H CYS 121 OK 100 100 100 100 1.6-4.4 4.9/7493=90, 3.0/7495=90...(19) HG3 GLU 120 + H CYS 121 OK 90 90 100 100 2.2-4.9 4.9/7493=90, 3.0/7495=90...(18) HG3 GLU 81 + H LYS 85 OK 32 32 100 99 3.8-5.6 9967=55, 8893/8907=50...(14) HB3 MET 113 - H CYS 121 far 9 63 15 - 6.5-11.6 HG2 GLU 131 - H CYS 121 far 7 71 10 - 7.7-12.2 HG2 GLU 131 - H LYS 85 far 0 21 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 7498 from nnoeabs.peaks (2.32, 8.54, 116.13 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 120 + H CYS 121 OK 100 100 100 100 2.2-4.9 4.9/7493=90, 3.0/7495=90...(19) HG2 GLU 120 + H CYS 121 OK 90 90 100 100 1.6-4.4 4.9/7493=90, 3.0/7495=90...(18) Violated in 0 structures by 0.00 A. Peak 7499 from nnoeabs.peaks (4.19, 8.54, 116.13 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: * HA CYS 121 + H CYS 121 OK 100 100 100 100 2.7-2.9 2.9=100 HA GLU 120 + H CYS 121 OK 76 76 100 100 3.5-3.6 3.6=100 HG1 THR 74 - H CYS 121 far 0 90 0 - 6.8-11.5 HA TRP 88 - H LYS 85 far 0 29 0 - 7.1-8.1 HA PHE 67 - H CYS 121 far 0 99 0 - 8.1-12.9 HA PHE 38 - H CYS 121 far 0 89 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 7500 from nnoeabs.peaks (2.87, 8.54, 116.13 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.97: * HB2 CYS 121 + H CYS 121 OK 97 100 100 97 2.1-3.5 4.1=74, 4051/3.1=43...(9) HB2 TYR 119 - H CYS 121 far 9 63 15 - 4.3-6.6 Violated in 0 structures by 0.00 A. Peak 7501 from nnoeabs.peaks (2.71, 8.54, 116.13 ppm; 3.89 A): 3 out of 7 assignments used, quality = 1.00: * HB3 CYS 121 + H CYS 121 OK 100 100 100 100 2.1-3.7 4.1=87, 1.8/7500=80...(12) HB3 GLU 120 + H CYS 121 OK 89 90 100 98 2.7-3.9 1.8/7495=67, 4.6=61...(18) HB2 ASN 84 + H LYS 85 OK 35 36 100 97 3.0-3.6 6930/3.1=67, 4.7=58...(13) HB3 TYR 70 - H CYS 121 far 0 85 0 - 5.5-10.1 HB2 PHE 38 - H CYS 121 far 0 85 0 - 7.3-16.1 HB3 MET 46 - H CYS 121 far 0 97 0 - 8.1-14.1 HB3 TYR 115 - H CYS 121 far 0 85 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 7502 from nnoeabs.peaks (7.64, 8.54, 116.13 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 122 + H CYS 121 OK 100 100 100 100 2.1-2.8 3.1=100 H VAL 82 + H LYS 85 OK 32 36 100 88 4.5-4.8 6920/3.1=37...(11) HD21 ASN 130 - H CYS 121 far 0 100 0 - 9.1-12.1 H VAL 82 - H CYS 121 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 7503 from nnoeabs.peaks (8.46, 8.54, 116.13 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + H CYS 121 OK 100 100 100 100 3.6-4.8 7521=100, 4.7/9447=46...(9) H VAL 80 - H CYS 121 far 10 65 15 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 7504 from nnoeabs.peaks (7.64, 7.64, 119.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + H GLU 122 OK 100 100 - 100 Peak 7505 from nnoeabs.peaks (3.08, 7.64, 119.50 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 119 + H GLU 122 OK 100 100 100 100 2.6-3.9 3987=92, 4064/4065=55...(15) HE2 LYS 34 - H GLU 122 far 0 63 0 - 6.9-27.3 HE3 LYS 34 - H GLU 122 far 0 73 0 - 7.3-27.7 HD3 ARG 49 - H GLU 122 far 0 100 0 - 7.7-11.3 HA2 GLY 78 - H GLU 122 far 0 100 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 7507 from nnoeabs.peaks (4.16, 7.64, 119.50 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.99: * HA GLU 120 + H GLU 122 OK 95 100 100 95 3.8-4.4 4.9/7505=46, ~7493=37...(13) HA CYS 121 + H GLU 122 OK 76 76 100 100 3.4-3.5 3.6=100 HA3 GLY 125 + H GLU 122 OK 30 98 60 51 4.6-8.6 ~7538=13, 4053/4056=11...(8) HA LEU 126 - H GLU 122 far 0 93 0 - 8.0-9.6 HG1 THR 74 - H GLU 122 far 0 99 0 - 8.4-12.8 HA PHE 38 - H GLU 122 far 0 99 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 7508 from nnoeabs.peaks (8.54, 7.64, 119.50 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H GLU 122 OK 100 100 100 100 2.1-2.8 3.1=100 H MET 46 - H GLU 122 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 7509 from nnoeabs.peaks (4.19, 7.64, 119.50 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: * HA CYS 121 + H GLU 122 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 120 + H GLU 122 OK 72 76 100 95 3.8-4.4 4.9/7505=46, ~7493=37...(13) HG1 THR 74 - H GLU 122 far 0 90 0 - 8.4-12.8 HA PHE 38 - H GLU 122 far 0 89 0 - 8.4-16.6 HA PHE 67 - H GLU 122 far 0 99 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 7510 from nnoeabs.peaks (2.87, 7.64, 119.50 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.99: * HB2 CYS 121 + H GLU 122 OK 98 100 100 98 3.0-4.3 4051=76, 1.8/4056=65...(12) HB2 TYR 119 + H GLU 122 OK 33 63 65 80 4.5-5.7 3.0/7505=53, ~10307=21...(7) Violated in 3 structures by 0.01 A. Peak 7511 from nnoeabs.peaks (2.71, 7.64, 119.50 ppm; 4.04 A): 2 out of 5 assignments used, quality = 0.99: * HB3 CYS 121 + H GLU 122 OK 97 100 100 97 3.0-4.3 4056=78, 1.8/4051=67...(8) HB3 GLU 120 + H GLU 122 OK 67 90 95 78 4.7-5.6 ~7495=34, 7501/3.1=24...(9) HB3 TYR 70 - H GLU 122 far 0 85 0 - 7.5-10.7 HB2 PHE 38 - H GLU 122 far 0 85 0 - 7.7-16.7 HB3 MET 46 - H GLU 122 far 0 97 0 - 8.9-13.5 Violated in 3 structures by 0.01 A. Peak 7512 from nnoeabs.peaks (4.00, 7.64, 119.50 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 122 + H GLU 122 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 123 - H GLU 122 far 0 83 0 - 4.8-5.4 HB3 SER 127 - H GLU 122 far 0 97 0 - 7.7-11.7 HA MET 113 - H GLU 122 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 7513 from nnoeabs.peaks (1.51, 7.64, 119.50 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + H GLU 122 OK 100 100 100 100 2.1-3.7 4065=70, 1.8/7514=62...(24) HB2 LYS 123 + H GLU 122 OK 30 99 35 85 4.4-6.5 3.0/9452=19, 7525/3.1=18...(18) HG2 LYS 34 - H GLU 122 far 0 97 0 - 10.0-26.1 Violated in 12 structures by 0.21 A. Peak 7514 from nnoeabs.peaks (1.94, 7.64, 119.50 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + H GLU 122 OK 100 100 100 100 2.2-3.7 4073=85, 1.8/4065=65...(24) HB2 PRO 118 - H GLU 122 far 8 83 10 - 4.5-6.8 HB3 LEU 132 - H GLU 122 far 0 89 0 - 6.8-11.3 HB2 LYS 34 - H GLU 122 far 0 78 0 - 9.1-24.1 Violated in 6 structures by 0.08 A. Peak 7515 from nnoeabs.peaks (2.08, 7.64, 119.50 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 122 + H GLU 122 OK 100 100 100 100 1.4-4.6 1.8/7516=75, 3.0/7514=68...(22) HB2 PRO 129 - H GLU 122 far 10 100 10 - 5.2-9.8 HG2 PRO 118 - H GLU 122 far 0 98 0 - 6.0-8.4 HD2 ARG 49 - H GLU 122 far 0 99 0 - 7.0-10.5 HB2 GLU 131 - H GLU 122 far 0 98 0 - 9.0-15.2 HA ARG 35 - H GLU 122 far 0 83 0 - 9.4-19.9 Violated in 7 structures by 0.11 A. Peak 7516 from nnoeabs.peaks (2.00, 7.64, 119.50 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 122 + H GLU 122 OK 100 100 100 100 1.7-4.4 1.8/7515=74, 3.0/7514=68...(21) QE MET 113 - H GLU 122 far 0 96 0 - 7.1-11.6 HB3 LYS 34 - H GLU 122 far 0 63 0 - 9.9-23.6 Violated in 3 structures by 0.04 A. Peak 7517 from nnoeabs.peaks (8.46, 7.64, 119.50 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + H GLU 122 OK 100 100 100 100 2.1-3.0 3.1=100 H VAL 80 - H GLU 122 far 0 65 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 7518 from nnoeabs.peaks (8.46, 8.46, 114.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 123 + H LYS 123 OK 100 100 - 100 Peak 7519 from nnoeabs.peaks (3.08, 8.46, 114.87 ppm; 6.31 A): 1 out of 5 assignments used, quality = 1.00: * HA TYR 119 + H LYS 123 OK 100 100 100 100 3.1-5.2 7505/3.1=97...(14) HE3 LYS 34 - H LYS 123 far 7 73 10 - 5.0-26.7 HE2 LYS 34 - H LYS 123 far 6 63 10 - 4.9-26.2 HD3 ARG 49 - H LYS 123 far 0 100 0 - 8.3-12.8 HA2 GLY 78 - H LYS 123 far 0 100 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 7520 from nnoeabs.peaks (4.16, 8.46, 114.87 ppm; 6.73 A): 4 out of 6 assignments used, quality = 1.00: * HA GLU 120 + H LYS 123 OK 100 100 100 100 3.1-4.7 3.6/7521=87, 4.9/7519=65...(11) HA CYS 121 + H LYS 123 OK 76 76 100 100 4.1-5.1 2.9/7521=93, ~4051=72...(9) HA3 GLY 125 + H LYS 123 OK 73 98 100 75 5.1-8.0 3.0/7538=34, ~4104=24...(6) HA PHE 38 + H LYS 123 OK 27 99 55 50 6.5-15.3 4117/3.9=22, 4105/3.9=19...(5) HG1 THR 74 - H LYS 123 far 5 99 5 - 7.5-12.2 HA LEU 126 - H LYS 123 far 5 93 5 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (8.54, 8.46, 114.87 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 121 + H LYS 123 OK 100 100 100 100 3.6-4.8 7503=100, 9447/4.7=46...(9) H MET 46 - H LYS 123 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 7522 from nnoeabs.peaks (4.19, 8.46, 114.87 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA CYS 121 + H LYS 123 OK 100 100 100 100 4.1-5.1 2.9/7521=94, ~4051=73...(9) HA GLU 120 + H LYS 123 OK 76 76 100 100 3.1-4.7 3.6/7521=88, 4.9/7519=66...(11) HA PHE 38 + H LYS 123 OK 24 89 60 45 6.5-15.3 4117/3.9=17, 4105/3.9=14...(5) HA PHE 67 - H LYS 123 poor 20 99 20 - 7.6-11.1 HG1 THR 74 - H LYS 123 far 5 90 5 - 7.5-12.2 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (7.64, 8.46, 114.87 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + H LYS 123 OK 100 100 100 100 2.1-3.0 3.1=100 Violated in 0 structures by 0.00 A. Peak 7524 from nnoeabs.peaks (4.00, 8.46, 114.87 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + H LYS 123 OK 100 100 100 100 3.4-3.6 3.6=100 HA LYS 123 + H LYS 123 OK 83 83 100 100 2.9-2.9 2.9=100 HB3 SER 127 - H LYS 123 far 0 97 0 - 8.8-12.7 HA MET 113 - H LYS 123 far 0 100 0 - 9.7-11.5 HA GLU 37 - H LYS 123 far 0 78 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (1.51, 8.46, 114.87 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + H LYS 123 OK 100 100 100 100 2.6-4.3 4071=80, 1.8/7526=65...(29) HB2 LYS 123 + H LYS 123 OK 99 99 100 100 2.3-3.8 3.9=89, 3.0/7533=58...(18) HG2 LYS 34 - H LYS 123 far 0 97 0 - 7.7-24.9 Violated in 0 structures by 0.00 A. Peak 7526 from nnoeabs.peaks (1.94, 8.46, 114.87 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + H LYS 123 OK 100 100 100 100 2.5-4.3 4079=78, 1.8/4071=78...(27) HB2 PRO 118 - H LYS 123 far 0 83 0 - 6.4-9.1 HB2 LYS 34 - H LYS 123 far 0 78 0 - 6.9-22.9 HB3 LEU 132 - H LYS 123 far 0 89 0 - 8.7-12.5 Violated in 4 structures by 0.02 A. Peak 7527 from nnoeabs.peaks (2.08, 8.46, 114.87 ppm; 4.83 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 122 + H LYS 123 OK 100 100 100 100 2.7-5.0 4086=83, 7515/3.1=81...(29) HG2 PRO 118 - H LYS 123 far 0 98 0 - 6.9-9.6 HB2 PRO 129 - H LYS 123 far 0 100 0 - 7.4-11.8 HA ARG 35 - H LYS 123 far 0 83 0 - 7.7-18.6 HD2 ARG 49 - H LYS 123 far 0 99 0 - 8.2-11.8 Violated in 2 structures by 0.01 A. Peak 7528 from nnoeabs.peaks (2.00, 8.46, 114.87 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 122 + H LYS 123 OK 100 100 100 100 1.8-5.0 7516/3.1=83, 1.8/7527=83...(30) HB3 LYS 34 - H LYS 123 far 0 63 0 - 7.5-22.3 QE MET 113 - H LYS 123 far 0 96 0 - 7.6-12.6 HB3 GLU 37 - H LYS 123 far 0 99 0 - 7.8-19.3 HB2 GLU 37 - H LYS 123 far 0 98 0 - 9.1-19.3 Violated in 1 structures by 0.00 A. Peak 7529 from nnoeabs.peaks (4.02, 8.46, 114.87 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 123 + H LYS 123 OK 100 100 100 100 2.9-2.9 2.9=100 HA GLU 122 + H LYS 123 OK 83 83 100 100 3.4-3.6 3.6=100 HA MET 113 - H LYS 123 far 0 83 0 - 9.7-11.5 HA GLU 37 - H LYS 123 far 0 100 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 7530 from nnoeabs.peaks (1.51, 8.46, 114.87 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + H LYS 123 OK 100 100 100 100 2.3-3.8 3.9=88, 3.0/7533=58...(18) HB2 GLU 122 + H LYS 123 OK 99 99 100 100 2.6-4.3 4071=78, 1.8/7526=64...(29) HG2 LYS 34 - H LYS 123 far 0 89 0 - 7.7-24.9 Violated in 0 structures by 0.00 A. Peak 7531 from nnoeabs.peaks (1.45, 8.46, 114.87 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + H LYS 123 OK 100 100 100 100 2.3-3.8 3.9=100 HG LEU 126 - H LYS 123 far 0 96 0 - 5.9-8.5 HB3 LEU 66 - H LYS 123 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 7532 from nnoeabs.peaks (0.34, 8.46, 114.87 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + H LYS 123 OK 100 100 100 100 3.7-4.5 4129=100, 1.8/7533=86...(26) Violated in 9 structures by 0.05 A. Peak 7533 from nnoeabs.peaks (0.39, 8.46, 114.87 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + H LYS 123 OK 100 100 100 100 2.6-3.9 1.8/4129=65, 4140=58...(26) QD2 LEU 132 - H LYS 123 far 0 99 0 - 6.7-9.5 Violated in 3 structures by 0.02 A. Peak 7534 from nnoeabs.peaks (1.12, 8.46, 114.87 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + H LYS 123 OK 100 100 100 100 1.9-5.4 4151=100, 4100/2.9=92...(25) Violated in 5 structures by 0.05 A. Peak 7535 from nnoeabs.peaks (1.22, 8.46, 114.87 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + H LYS 123 OK 100 100 100 100 2.8-5.4 4101/2.9=85, 1.8/4151=84...(25) Violated in 1 structures by 0.04 A. Peak 7537 from nnoeabs.peaks (2.64, 8.46, 114.87 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + H LYS 123 OK 100 100 100 100 4.2-5.6 10334=100, 1.8/10333=89...(22) Violated in 1 structures by 0.01 A. Peak 7538 from nnoeabs.peaks (8.21, 8.46, 114.87 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + H LYS 123 OK 100 100 100 100 2.1-2.6 7540=100, 10336/3.1=31...(10) H GLY 125 + H LYS 123 OK 52 90 95 60 3.3-6.2 4.7/7540=33, 4104/2.9=12...(8) H THR 74 - H LYS 123 far 0 98 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 7539 from nnoeabs.peaks (8.21, 8.21, 115.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 7540 from nnoeabs.peaks (8.46, 8.21, 115.50 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.93: * H LYS 123 + H ARG 124 OK 93 100 100 93 2.1-2.6 7538=57, 3.9/7542=28...(11) H VAL 80 - H ARG 124 far 0 65 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 7541 from nnoeabs.peaks (4.02, 8.21, 115.50 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 123 + H ARG 124 OK 100 100 100 100 2.8-3.6 3.6=100 HA GLU 122 + H ARG 124 OK 69 83 95 88 4.5-5.5 3.6/7540=60...(7) HA MET 113 - H ARG 124 far 0 83 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 7542 from nnoeabs.peaks (1.51, 8.21, 115.50 ppm; 3.78 A): 2 out of 3 assignments used, quality = 0.97: * HB2 LYS 123 + H ARG 124 OK 97 100 100 97 2.3-4.5 4.2=72, 3.9/7540=51...(10) HB2 GLU 122 + H ARG 124 OK 21 99 25 85 4.4-6.5 4071/7540=48...(8) HG2 LYS 34 - H ARG 124 far 0 89 0 - 6.4-25.0 Violated in 2 structures by 0.02 A. Peak 7543 from nnoeabs.peaks (1.45, 8.21, 115.50 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.99: * HB3 LYS 123 + H ARG 124 OK 98 100 100 98 2.4-4.2 4.2=75, 1.8/7542=62...(11) HG LEU 126 + H ARG 124 OK 42 96 45 99 4.1-7.2 2.1/9475=43...(21) HB3 LEU 66 - H ARG 124 far 0 100 0 - 8.8-12.2 Violated in 1 structures by 0.02 A. Peak 7544 from nnoeabs.peaks (0.34, 8.21, 115.50 ppm; 5.63 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + H ARG 124 OK 100 100 100 100 4.7-5.7 4.8=100 Violated in 1 structures by 0.00 A. Peak 7545 from nnoeabs.peaks (0.39, 8.21, 115.50 ppm; 5.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 123 + H ARG 124 OK 100 100 100 100 3.8-4.7 4.8=100 QD2 LEU 132 - H ARG 124 far 0 99 0 - 7.1-9.6 QG2 VAL 82 - H ARG 124 far 0 57 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 7550 from nnoeabs.peaks (4.62, 8.21, 115.50 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + H ARG 124 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 129 - H ARG 124 far 0 97 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 7551 from nnoeabs.peaks (1.80, 8.21, 115.50 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 124 + H ARG 124 OK 100 100 100 100 2.3-3.8 3.9=97, 1.8/7552=78...(12) HD2 LYS 34 - H ARG 124 far 5 98 5 - 5.3-24.4 HD3 LYS 34 - H ARG 124 far 0 98 0 - 5.7-25.0 HG LEU 39 - H ARG 124 far 0 60 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 7552 from nnoeabs.peaks (1.97, 8.21, 115.50 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + H ARG 124 OK 100 100 100 100 2.1-2.9 3.9=88, 1.8/7551=71...(15) HB2 LYS 34 - H ARG 124 far 0 97 0 - 6.2-23.1 QE MET 113 - H ARG 124 far 0 87 0 - 7.3-12.7 HB3 GLU 75 - H ARG 124 far 0 100 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 7553 from nnoeabs.peaks (1.66, 8.21, 115.50 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + H ARG 124 OK 100 100 100 100 3.5-4.7 1.8/7554=82...(19) HB VAL 71 - H ARG 124 far 0 100 0 - 8.1-10.4 Violated in 18 structures by 0.34 A. Peak 7554 from nnoeabs.peaks (1.58, 8.21, 115.50 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + H ARG 124 OK 100 100 100 100 2.7-4.5 1.8/7553=67, 4200/3.0=58...(21) HB2 LEU 126 - H ARG 124 far 0 99 0 - 6.2-8.3 HB2 LEU 79 - H ARG 124 far 0 85 0 - 6.2-9.9 HB3 LEU 79 - H ARG 124 far 0 65 0 - 6.9-10.3 HB2 LEU 66 - H ARG 124 far 0 99 0 - 8.2-13.1 Violated in 11 structures by 0.28 A. Peak 7555 from nnoeabs.peaks (3.30, 8.21, 115.50 ppm; 6.09 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + H ARG 124 OK 100 100 100 100 1.9-6.0 4241/3.0=100...(20) HB3 PHE 38 - H ARG 124 poor 20 78 25 - 6.2-16.1 Violated in 0 structures by 0.00 A. Peak 7557 from nnoeabs.peaks (8.23, 8.21, 115.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: H ARG 124 + H ARG 124 OK 90 90 - 100 Reference assignment not found: H GLY 125 - H ARG 124 Peak 7558 from nnoeabs.peaks (8.23, 8.23, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + H GLY 125 OK 100 100 - 100 Peak 7559 from nnoeabs.peaks (8.21, 8.23, 109.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: H GLY 125 + H GLY 125 OK 90 90 - 100 Reference assignment not found: H ARG 124 - H GLY 125 Peak 7560 from nnoeabs.peaks (4.62, 8.23, 109.39 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + H GLY 125 OK 100 100 100 100 3.1-3.6 3.6=100 HA PRO 129 - H GLY 125 far 0 97 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 7561 from nnoeabs.peaks (1.80, 8.23, 109.39 ppm; 4.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 124 + H GLY 125 OK 100 100 100 100 1.8-3.9 4.6=94, 1.8/7562=83...(13) HD3 LYS 34 - H GLY 125 far 0 98 0 - 7.3-27.1 HD2 LYS 34 - H GLY 125 far 0 98 0 - 7.5-26.6 HB VAL 80 - H GLY 125 far 0 90 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 7562 from nnoeabs.peaks (1.97, 8.23, 109.39 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + H GLY 125 OK 100 100 100 100 1.8-3.6 4.6=82, 1.8/7561=72...(14) HB3 GLU 75 - H GLY 125 far 0 100 0 - 7.6-13.3 QE MET 113 - H GLY 125 far 0 87 0 - 7.7-13.1 HB2 LYS 34 - H GLY 125 far 0 97 0 - 8.6-25.3 Violated in 0 structures by 0.00 A. Peak 7563 from nnoeabs.peaks (1.66, 8.23, 109.39 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 124 + H GLY 125 OK 100 100 100 100 1.6-5.6 4.9=100 HB VAL 71 - H GLY 125 far 0 100 0 - 8.0-11.9 Violated in 1 structures by 0.01 A. Peak 7564 from nnoeabs.peaks (1.58, 8.23, 109.39 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + H GLY 125 OK 100 100 100 100 2.5-5.2 4.9=72, 4200/3.6=65...(15) HB2 LEU 126 + H GLY 125 OK 95 99 100 96 4.9-5.6 4.0/7569=56, 3.0/9489=43...(18) HB2 LEU 79 - H GLY 125 far 4 85 5 - 5.6-9.1 HB3 LEU 79 - H GLY 125 far 0 65 0 - 6.3-9.2 Violated in 5 structures by 0.03 A. Peak 7567 from nnoeabs.peaks (3.77, 8.23, 109.39 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + H GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7568 from nnoeabs.peaks (4.15, 8.23, 109.39 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HA3 GLY 125 + H GLY 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 120 + H GLY 125 OK 23 98 75 31 2.8-5.3 4.9/10314=10...(7) HA LEU 126 - H GLY 125 far 10 100 10 - 4.3-5.3 HG1 THR 74 - H GLY 125 far 0 90 0 - 4.9-8.6 HA PHE 38 - H GLY 125 far 0 92 0 - 9.2-17.8 Violated in 0 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (7.46, 8.23, 109.39 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 126 + H GLY 125 OK 98 100 100 98 1.8-3.0 4.6=67, 11083/7561=32...(16) H TYR 70 - H GLY 125 far 0 60 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 7570 from nnoeabs.peaks (7.46, 7.46, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H LEU 126 OK 100 100 - 100 Peak 7571 from nnoeabs.peaks (8.23, 7.46, 120.20 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + H LEU 126 OK 99 100 100 99 1.8-3.0 7569=88, 7561/11083=29...(15) H ARG 124 + H LEU 126 OK 64 90 75 95 4.2-5.5 4.7/7569=36...(13) H THR 74 - H LEU 126 far 0 99 0 - 5.6-8.6 Violated in 0 structures by 0.00 A. Peak 7572 from nnoeabs.peaks (3.77, 7.46, 120.20 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + H LEU 126 OK 100 100 100 100 2.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7573 from nnoeabs.peaks (4.15, 7.46, 120.20 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + H LEU 126 OK 100 100 100 100 2.4-3.6 3.6=100 HA LEU 126 + H LEU 126 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLU 120 + H LEU 126 OK 37 98 50 76 4.6-6.6 4.9/10313=29...(13) HG1 THR 74 - H LEU 126 far 14 90 15 - 4.6-8.1 Violated in 0 structures by 0.00 A. Peak 7574 from nnoeabs.peaks (4.15, 7.46, 120.20 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 126 + H LEU 126 OK 100 100 100 100 2.6-2.9 3.0=100 HA3 GLY 125 + H LEU 126 OK 100 100 100 100 2.4-3.6 3.6=100 HA GLU 120 + H LEU 126 OK 35 93 50 75 4.6-6.6 4.9/10313=29...(13) HG1 THR 74 - H LEU 126 far 12 81 15 - 4.6-8.1 Violated in 0 structures by 0.00 A. Peak 7575 from nnoeabs.peaks (1.57, 7.46, 120.20 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + H LEU 126 OK 100 100 100 100 2.8-3.7 4.0=93, 1.8/7576=74...(23) HG3 ARG 124 + H LEU 126 OK 58 99 60 98 3.2-6.7 10676/7578=46...(17) HB3 LEU 79 - H LEU 126 poor 17 85 20 - 5.0-8.4 HB2 LEU 79 - H LEU 126 poor 13 65 20 - 4.1-7.9 Violated in 0 structures by 0.00 A. Peak 7576 from nnoeabs.peaks (1.84, 7.46, 120.20 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + H LEU 126 OK 100 100 100 100 2.6-3.8 4.0=96, 3.0/7577=66...(22) HB VAL 80 - H LEU 126 far 0 76 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 7577 from nnoeabs.peaks (1.46, 7.46, 120.20 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + H LEU 126 OK 100 100 100 100 1.9-3.7 4290=68, 2.1/7578=62...(23) HB3 LYS 123 - H LEU 126 far 0 96 0 - 7.5-9.1 Violated in 1 structures by 0.00 A. Peak 7578 from nnoeabs.peaks (0.64, 7.46, 120.20 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + H LEU 126 OK 100 100 100 100 1.9-4.3 4298=76, 2.1/7577=74...(25) QD2 LEU 79 - H LEU 126 far 4 87 5 - 5.3-7.9 Violated in 5 structures by 0.05 A. Peak 7579 from nnoeabs.peaks (0.79, 7.46, 120.20 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 126 + H LEU 126 OK 100 100 100 100 1.3-3.7 2.1/7577=71, 2.1/7578=67...(23) QG2 THR 74 + H LEU 126 OK 88 99 95 93 2.9-5.6 4306=33, 4311/7578=28...(17) QD1 LEU 79 - H LEU 126 far 0 98 0 - 6.2-8.9 QG1 VAL 80 - H LEU 126 far 0 99 0 - 8.4-10.4 QD2 LEU 72 - H LEU 126 far 0 60 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 7580 from nnoeabs.peaks (8.97, 7.46, 120.20 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + H LEU 126 OK 100 100 100 100 2.0-3.4 7582=100, 7585/7576=34...(10) Violated in 0 structures by 0.00 A. Peak 7581 from nnoeabs.peaks (8.97, 8.97, 114.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 127 + H SER 127 OK 100 100 - 100 Peak 7582 from nnoeabs.peaks (7.46, 8.97, 114.17 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 126 + H SER 127 OK 99 100 100 99 2.0-3.4 7580=93, 7576/7585=32...(10) H TYR 70 - H SER 127 far 0 60 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (4.15, 8.97, 114.17 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + H SER 127 OK 100 100 100 100 3.3-3.6 3.6=100 HA3 GLY 125 + H SER 127 OK 46 100 60 77 4.1-6.7 3.6/7582=52, 10337=26...(7) HG1 THR 74 - H SER 127 far 0 81 0 - 5.3-10.1 HA GLU 120 - H SER 127 far 0 93 0 - 5.6-8.1 HA GLU 131 - H SER 127 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 7584 from nnoeabs.peaks (1.57, 8.97, 114.17 ppm; 4.58 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 126 + H SER 127 OK 100 100 100 100 1.8-3.6 4.2=100 HB3 LEU 79 + H SER 127 OK 45 85 85 62 2.7-7.7 3.1/7587=14...(9) HB2 LEU 79 + H SER 127 OK 31 65 85 56 2.8-6.7 3.1/7587=14, 2368/4.2=12...(8) HG3 ARG 124 - H SER 127 far 15 99 15 - 4.6-8.8 HD2 LYS 85 - H SER 127 far 0 100 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 7585 from nnoeabs.peaks (1.84, 8.97, 114.17 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + H SER 127 OK 100 100 100 100 1.9-4.5 4.2=99, 7576/7582=59...(12) HB VAL 80 - H SER 127 far 8 76 10 - 5.4-8.0 HB3 LYS 76 - H SER 127 far 0 89 0 - 9.8-13.5 Violated in 2 structures by 0.02 A. Peak 7586 from nnoeabs.peaks (1.46, 8.97, 114.17 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + H SER 127 OK 100 100 100 100 1.9-4.1 7577/7582=77...(12) HB3 LYS 123 - H SER 127 far 0 96 0 - 8.8-11.3 QB ALA 134 - H SER 127 far 0 90 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 7587 from nnoeabs.peaks (0.64, 8.97, 114.17 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + H SER 127 OK 100 100 100 100 3.3-4.5 10349=74, 2.1/7586=71...(13) QD2 LEU 79 + H SER 127 OK 29 87 65 52 4.6-7.0 4295/7586=21...(6) Violated in 0 structures by 0.00 A. Peak 7588 from nnoeabs.peaks (0.79, 8.97, 114.17 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + H SER 127 OK 99 100 100 99 1.5-5.1 2.1/7586=59, 5.0=59...(15) QG2 THR 74 + H SER 127 OK 67 99 80 84 1.8-7.3 7579/7582=29...(10) QD1 LEU 79 - H SER 127 far 5 98 5 - 4.5-7.8 QG1 VAL 80 - H SER 127 far 0 99 0 - 6.1-8.4 Violated in 1 structures by 0.04 A. Peak 7589 from nnoeabs.peaks (4.72, 8.97, 114.17 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 127 + H SER 127 OK 100 100 100 100 2.7-2.9 2.9=100 HA TYR 117 - H SER 127 far 0 60 0 - 8.0-12.5 HA LEU 116 - H SER 127 far 0 98 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 7590 from nnoeabs.peaks (3.84, 8.97, 114.17 ppm; 5.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 127 + H SER 127 OK 100 100 100 100 2.3-3.9 4.0=100 HD2 PRO 118 - H SER 127 far 0 93 0 - 8.9-12.1 HA LEU 72 - H SER 127 far 0 99 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 7591 from nnoeabs.peaks (3.99, 8.97, 114.17 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 SER 127 + H SER 127 OK 100 100 100 100 2.4-4.0 4.0=100 HA GLU 122 - H SER 127 far 14 97 15 - 5.5-10.7 HA GLU 75 - H SER 127 far 5 97 5 - 6.0-11.3 HA MET 113 - H SER 127 far 0 97 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 7592 from nnoeabs.peaks (8.30, 8.97, 114.17 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 128 + H SER 127 OK 100 100 100 100 3.2-4.4 4.6=100 H VAL 71 - H SER 127 far 0 99 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 7593 from nnoeabs.peaks (8.30, 8.30, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + H ASN 128 OK 100 100 - 100 Peak 7595 from nnoeabs.peaks (4.72, 8.30, 115.99 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.86: * HA SER 127 + H ASN 128 OK 86 100 100 86 2.7-3.5 3.6=61, 3.0/7597=42, 3.0/7596=37 HA TYR 117 - H ASN 128 far 0 60 0 - 8.2-12.7 Violated in 3 structures by 0.03 A. Peak 7596 from nnoeabs.peaks (3.84, 8.30, 115.99 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: * HB2 SER 127 + H ASN 128 OK 99 100 100 99 1.7-3.4 1.8/7597=82, 3.0/7595=67...(9) HD2 PRO 118 - H ASN 128 far 0 93 0 - 7.9-12.2 HA GLN 133 - H ASN 128 far 0 97 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 7597 from nnoeabs.peaks (3.99, 8.30, 115.99 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.96: * HB3 SER 127 + H ASN 128 OK 96 100 100 96 1.8-3.5 1.8/7596=61, 3.0/7595=56...(8) HA GLU 122 - H ASN 128 far 0 97 0 - 6.8-13.0 HA GLU 75 - H ASN 128 far 0 97 0 - 9.5-14.7 HA MET 113 - H ASN 128 far 0 97 0 - 9.7-13.2 Violated in 4 structures by 0.02 A. Peak 7598 from nnoeabs.peaks (5.26, 8.30, 115.99 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + H ASN 128 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (2.79, 8.30, 115.99 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 128 + H ASN 128 OK 100 100 100 100 3.0-3.4 3.9=89, 1.8/7600=73...(15) HB2 ASN 130 - H ASN 128 far 0 68 0 - 6.6-9.2 HB3 ASN 84 - H ASN 128 far 0 90 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 7600 from nnoeabs.peaks (2.99, 8.30, 115.99 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + H ASN 128 OK 100 100 100 100 3.5-4.0 3.9=90, 1.8/7599=74...(13) Violated in 1 structures by 0.01 A. Peak 7601 from nnoeabs.peaks (7.72, 8.30, 115.99 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + H ASN 128 OK 100 100 100 100 1.8-3.7 7604=66, 1.7/7610=64...(15) H LEU 132 + H ASN 128 OK 78 99 80 99 4.6-5.8 7659/10393=55...(15) H ALA 134 - H ASN 128 far 0 65 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 7602 from nnoeabs.peaks (7.00, 8.30, 115.99 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 128 + H ASN 128 OK 100 100 100 100 2.6-4.0 7610=100, 1.7/7604=84...(12) HD22 ASN 130 - H ASN 128 far 5 100 5 - 5.7-11.4 HZ PHE 45 - H ASN 128 far 0 99 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 7603 from nnoeabs.peaks (7.72, 7.72, 115.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 128 + HD21 ASN 128 OK 100 100 - 100 Peak 7604 from nnoeabs.peaks (8.30, 7.72, 115.38 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HD21 ASN 128 OK 100 100 100 100 1.8-3.7 7610/1.7=82...(16) Violated in 0 structures by 0.00 A. Peak 7605 from nnoeabs.peaks (5.26, 7.72, 115.38 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD21 ASN 128 OK 100 100 100 100 3.9-4.6 4.6=86, 3.0/7606=84...(13) Violated in 13 structures by 0.12 A. Peak 7606 from nnoeabs.peaks (2.79, 7.72, 115.38 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ASN 128 + HD21 ASN 128 OK 99 100 100 99 2.1-2.5 3.4=71, 7612/1.7=67...(17) HB2 ASN 130 - HD21 ASN 128 far 3 68 5 - 4.4-7.3 HB3 ASN 84 - HD21 ASN 128 far 0 90 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 7607 from nnoeabs.peaks (2.99, 7.72, 115.38 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HD21 ASN 128 OK 100 100 100 100 3.0-3.5 3.4=95, 1.8/7606=80...(15) Violated in 8 structures by 0.04 A. Peak 7608 from nnoeabs.peaks (7.00, 7.72, 115.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HD21 ASN 128 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 130 - HD21 ASN 128 far 15 100 15 - 3.6-10.6 Violated in 0 structures by 0.00 A. Peak 7609 from nnoeabs.peaks (7.00, 7.00, 115.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 128 + HD22 ASN 128 OK 100 100 - 100 Peak 7610 from nnoeabs.peaks (8.30, 7.00, 115.38 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 128 + HD22 ASN 128 OK 100 100 100 100 2.6-4.0 7602=79, 7604/1.7=74...(12) Violated in 0 structures by 0.00 A. Peak 7611 from nnoeabs.peaks (5.26, 7.00, 115.38 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD22 ASN 128 OK 100 100 100 100 4.7-5.2 4.6=100 Violated in 15 structures by 0.12 A. Peak 7612 from nnoeabs.peaks (2.79, 7.00, 115.38 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ASN 128 + HD22 ASN 128 OK 99 100 100 99 3.4-3.6 3.4=75, 7606/1.7=71...(14) HB2 ASN 130 - HD22 ASN 128 far 0 68 0 - 5.8-9.1 HB3 ASN 84 - HD22 ASN 128 far 0 90 0 - 9.5-13.5 Violated in 20 structures by 0.35 A. Peak 7613 from nnoeabs.peaks (2.99, 7.00, 115.38 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HD22 ASN 128 OK 100 100 100 100 3.8-4.1 3.4=100 Violated in 20 structures by 0.43 A. Peak 7614 from nnoeabs.peaks (7.72, 7.00, 115.38 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 128 + HD22 ASN 128 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 132 - HD22 ASN 128 far 0 99 0 - 6.2-7.1 H ALA 134 - HD22 ASN 128 far 0 65 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 7615 from nnoeabs.peaks (8.68, 8.68, 117.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H ASN 130 OK 100 100 - 100 Peak 7616 from nnoeabs.peaks (4.61, 8.68, 117.41 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + H ASN 130 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7617 from nnoeabs.peaks (2.08, 8.68, 117.41 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + H ASN 130 OK 99 100 100 99 2.0-3.6 4.1=88, 2.3/7620=53...(11) HG2 PRO 118 + H ASN 130 OK 22 97 40 57 3.8-9.5 4384/4.1=18, 4368/3.6=15...(10) HG2 GLU 122 - H ASN 130 far 10 100 10 - 5.2-13.6 HB2 GLU 131 - H ASN 130 far 5 97 5 - 4.9-6.4 HD2 ARG 49 - H ASN 130 far 0 99 0 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 7618 from nnoeabs.peaks (2.59, 8.68, 117.41 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + H ASN 130 OK 100 100 100 100 3.4-4.3 4.1=100 HB2 GLU 120 - H ASN 130 far 0 87 0 - 8.0-12.0 Violated in 1 structures by 0.01 A. Peak 7619 from nnoeabs.peaks (2.17, 8.68, 117.41 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + H ASN 130 OK 100 100 100 100 1.9-4.1 1.8/7620=80, 2.3/7617=70...(9) HB2 MET 113 - H ASN 130 far 0 87 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 7620 from nnoeabs.peaks (2.26, 8.68, 117.41 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 129 + H ASN 130 OK 100 100 100 100 1.7-3.5 1.8/7619=77, 2.3/7617=69...(13) HG2 GLU 131 - H ASN 130 far 5 97 5 - 6.0-7.5 HB3 MET 113 - H ASN 130 far 0 99 0 - 8.5-12.5 HG2 MET 113 - H ASN 130 far 0 96 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 7621 from nnoeabs.peaks (3.92, 8.68, 117.41 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + H ASN 130 OK 100 100 100 100 2.7-3.4 2.3/7620=78, 2.3/7619=77...(12) HD3 PRO 129 + H ASN 130 OK 83 83 100 100 3.8-4.2 2.3/7620=78, 2.3/7619=77...(8) HA MET 46 - H ASN 130 far 0 78 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 7622 from nnoeabs.peaks (3.94, 8.68, 117.41 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + H ASN 130 OK 100 100 100 100 3.8-4.2 2.3/7620=76, 2.3/7619=75...(9) HD2 PRO 129 + H ASN 130 OK 83 83 100 100 2.7-3.4 2.3/7620=76, 2.3/7619=75...(11) Violated in 0 structures by 0.00 A. Peak 7623 from nnoeabs.peaks (4.57, 8.68, 117.41 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H ASN 130 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7624 from nnoeabs.peaks (2.82, 8.68, 117.41 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 130 + H ASN 130 OK 100 100 100 100 3.2-3.6 4417=76, 1.8/7625=71...(18) HB2 ASN 128 + H ASN 130 OK 57 68 100 84 2.6-4.5 1.8/10539=41...(13) HE3 LYS 114 - H ASN 130 far 0 100 0 - 9.6-16.5 Violated in 2 structures by 0.02 A. Peak 7625 from nnoeabs.peaks (2.94, 8.68, 117.41 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + H ASN 130 OK 99 100 100 99 2.1-2.3 4424=69, 1.8/4417=59...(14) Violated in 0 structures by 0.00 A. Peak 7626 from nnoeabs.peaks (7.64, 8.68, 117.41 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 130 + H ASN 130 OK 100 100 100 100 2.5-3.5 5.5=99, 7634/7625=97...(10) H GLU 122 - H ASN 130 far 5 100 5 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 7627 from nnoeabs.peaks (7.00, 8.68, 117.41 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 130 + H ASN 130 OK 100 100 100 100 4.0-5.0 10387=88, 3.4/7625=86...(10) HD22 ASN 128 - H ASN 130 far 10 100 10 - 6.0-8.0 HZ PHE 45 - H ASN 130 far 0 99 0 - 7.4-10.8 Violated in 10 structures by 0.04 A. Peak 7628 from nnoeabs.peaks (8.18, 8.68, 117.41 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 131 + H ASN 130 OK 99 100 100 99 2.1-3.0 7643=79, 7646/7625=41...(17) Violated in 0 structures by 0.00 A. Peak 7629 from nnoeabs.peaks (7.73, 8.68, 117.41 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + H ASN 130 OK 100 100 100 100 4.0-4.6 7657=83, 7659/7628=79...(17) HD21 ASN 128 + H ASN 130 OK 47 99 50 95 4.5-6.5 3.4/10539=56...(9) Violated in 3 structures by 0.01 A. Peak 7630 from nnoeabs.peaks (7.64, 7.64, 113.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 130 + HD21 ASN 130 OK 100 100 - 100 Peak 7632 from nnoeabs.peaks (4.57, 7.64, 113.38 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HD21 ASN 130 OK 100 100 100 100 2.7-4.0 4410/7634=73, 4.4=68...(11) Violated in 4 structures by 0.01 A. Peak 7633 from nnoeabs.peaks (2.82, 7.64, 113.38 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HD21 ASN 130 OK 100 100 100 100 3.2-3.6 3.4=100 HB2 ASN 128 - HD21 ASN 130 far 10 68 15 - 2.1-7.4 Violated in 7 structures by 0.01 A. Peak 7634 from nnoeabs.peaks (2.94, 7.64, 113.38 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 130 + HD21 ASN 130 OK 99 100 100 99 2.1-2.5 3.4=91, 4410/7632=45...(8) Violated in 0 structures by 0.00 A. Peak 7635 from nnoeabs.peaks (7.00, 7.64, 113.38 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 130 + HD21 ASN 130 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 128 - HD21 ASN 130 far 0 100 0 - 4.7-10.8 HZ PHE 45 - HD21 ASN 130 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 7636 from nnoeabs.peaks (7.00, 7.00, 113.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 130 + HD22 ASN 130 OK 100 100 - 100 Peak 7638 from nnoeabs.peaks (4.57, 7.00, 113.38 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.6-5.0 4.4=85, 7632/1.7=84...(13) Violated in 4 structures by 0.11 A. Peak 7639 from nnoeabs.peaks (2.82, 7.00, 113.38 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.9-4.1 3.4=100 HB2 ASN 128 - HD22 ASN 130 far 10 68 15 - 3.3-8.7 HE3 LYS 114 - HD22 ASN 130 far 0 100 0 - 9.5-19.8 Violated in 20 structures by 0.32 A. Peak 7640 from nnoeabs.peaks (2.94, 7.00, 113.38 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HD22 ASN 130 OK 100 100 100 100 3.4-3.6 3.4=100 Violated in 12 structures by 0.03 A. Peak 7641 from nnoeabs.peaks (7.64, 7.00, 113.38 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 130 + HD22 ASN 130 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 50 - HD22 ASN 130 far 0 95 0 - 8.3-17.6 Violated in 0 structures by 0.00 A. Peak 7642 from nnoeabs.peaks (8.18, 8.18, 122.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLU 131 OK 100 100 - 100 Peak 7643 from nnoeabs.peaks (8.68, 8.18, 122.13 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H GLU 131 OK 100 100 100 100 2.1-3.0 7628=100, 7625/7646=48...(17) Violated in 0 structures by 0.00 A. Peak 7644 from nnoeabs.peaks (4.57, 8.18, 122.13 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLU 131 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7645 from nnoeabs.peaks (2.82, 8.18, 122.13 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H GLU 131 OK 100 100 100 100 2.8-4.3 4423=88, 1.8/7646=75...(15) HB2 ASN 128 + H GLU 131 OK 66 68 100 97 2.2-2.8 1.8/10357=47...(17) Violated in 0 structures by 0.00 A. Peak 7646 from nnoeabs.peaks (2.94, 8.18, 122.13 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + H GLU 131 OK 100 100 100 100 3.2-3.7 4430=80, 1.8/4423=67...(15) Violated in 2 structures by 0.01 A. Peak 7649 from nnoeabs.peaks (4.14, 8.18, 122.13 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + H GLU 131 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 120 - H GLU 131 far 0 83 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 7650 from nnoeabs.peaks (2.09, 8.18, 122.13 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 131 + H GLU 131 OK 100 100 100 100 2.9-3.5 4.0=66, 1.8/4447=59...(30) HB2 PRO 129 + H GLU 131 OK 74 97 90 85 4.3-5.2 4.1/7628=43, 2.3/7652=28...(10) HG2 PRO 118 - H GLU 131 far 5 100 5 - 4.8-11.0 HG2 GLU 122 - H GLU 131 far 0 98 0 - 7.0-14.7 HD2 ARG 49 - H GLU 131 far 0 90 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 7651 from nnoeabs.peaks (2.45, 8.18, 122.13 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + H GLU 131 OK 100 100 100 100 2.1-2.3 4447=55, 2.9/4461=48...(28) HG3 GLU 131 + H GLU 131 OK 95 96 100 100 3.2-4.6 4461=77, 4462/3.0=42...(22) Violated in 0 structures by 0.00 A. Peak 7652 from nnoeabs.peaks (2.27, 8.18, 122.13 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + H GLU 131 OK 100 100 100 100 3.5-4.6 1.8/4461=69, 4435/3.0=55...(21) HG3 PRO 129 + H GLU 131 OK 76 97 95 83 3.8-5.9 7620/7628=31...(10) HG2 GLU 120 - H GLU 131 far 0 71 0 - 7.5-12.8 HG2 MET 113 - H GLU 131 far 0 76 0 - 8.3-12.4 HB3 MET 113 - H GLU 131 far 0 100 0 - 8.7-12.6 Violated in 20 structures by 0.36 A. Peak 7653 from nnoeabs.peaks (2.44, 8.18, 122.13 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 131 + H GLU 131 OK 100 100 100 100 3.2-4.6 4461=82, 4462/3.0=46...(22) HB3 GLU 131 + H GLU 131 OK 95 96 100 100 2.1-2.3 4.0=53, 2.9/4461=48...(28) HB3 PRO 118 - H GLU 131 far 8 76 10 - 4.3-10.1 HG2 GLN 133 - H GLU 131 far 0 83 0 - 5.5-8.1 HG3 GLN 133 - H GLU 131 far 0 81 0 - 6.1-8.4 QE MET 46 - H GLU 131 far 0 73 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 7654 from nnoeabs.peaks (7.73, 8.18, 122.13 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 132 + H GLU 131 OK 100 100 100 100 2.3-2.7 7659=100, 7671/7655=34...(22) HD21 ASN 128 + H GLU 131 OK 88 99 100 90 2.9-4.2 3.4/10357=25...(13) Violated in 0 structures by 0.00 A. Peak 7655 from nnoeabs.peaks (8.04, 8.18, 122.13 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLU 131 OK 100 100 100 100 4.2-4.9 7675=89, 7671/7659=75...(15) Violated in 20 structures by 0.50 A. Peak 7656 from nnoeabs.peaks (7.73, 7.73, 121.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 132 + H LEU 132 OK 100 100 - 100 Peak 7657 from nnoeabs.peaks (8.68, 7.73, 121.57 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 130 + H LEU 132 OK 100 100 100 100 4.0-4.6 7628/7659=85...(17) Violated in 1 structures by 0.00 A. Peak 7658 from nnoeabs.peaks (4.57, 7.73, 121.57 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 130 + H LEU 132 OK 99 100 100 99 3.6-4.4 3.6/7659=71...(8) Violated in 6 structures by 0.03 A. Peak 7659 from nnoeabs.peaks (8.18, 7.73, 121.57 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.98: * H GLU 131 + H LEU 132 OK 98 100 100 98 2.3-2.7 7654=49, 7655/7671=31...(22) Violated in 0 structures by 0.00 A. Peak 7660 from nnoeabs.peaks (4.14, 7.73, 121.57 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 131 + H LEU 132 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 120 - H LEU 132 far 0 83 0 - 8.7-12.3 HG1 THR 74 - H LEU 132 far 0 65 0 - 9.2-15.0 HA LEU 126 - H LEU 132 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7661 from nnoeabs.peaks (2.09, 7.73, 121.57 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 131 + H LEU 132 OK 99 100 100 99 2.5-4.4 4.0/7659=48, 4.6=47...(20) HB2 PRO 129 + H LEU 132 OK 65 97 75 89 4.7-6.2 2.3/10403=62...(8) HG2 PRO 118 - H LEU 132 far 10 100 10 - 3.8-10.2 HG2 GLU 122 - H LEU 132 far 0 98 0 - 7.3-14.7 HD2 ARG 49 - H LEU 132 far 0 90 0 - 7.9-12.8 Violated in 10 structures by 0.22 A. Peak 7662 from nnoeabs.peaks (2.45, 7.73, 121.57 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + H LEU 132 OK 99 100 100 99 3.3-3.7 4.6=57, 4447/7659=55...(20) HG3 GLU 131 + H LEU 132 OK 85 96 90 99 2.4-5.4 4461/7659=59...(19) Violated in 0 structures by 0.00 A. Peak 7663 from nnoeabs.peaks (2.27, 7.73, 121.57 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + H LEU 132 OK 100 100 100 100 2.7-5.0 4435/3.6=66, 5.0/7659=47...(21) HG3 PRO 129 + H LEU 132 OK 64 97 70 95 5.4-6.6 3.8/10403=55...(12) HG2 MET 113 - H LEU 132 far 0 76 0 - 6.3-10.0 HB3 MET 113 - H LEU 132 far 0 100 0 - 6.6-10.1 HG2 GLU 120 - H LEU 132 far 0 71 0 - 6.8-11.9 Violated in 10 structures by 0.18 A. Peak 7664 from nnoeabs.peaks (2.44, 7.73, 121.57 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLU 131 + H LEU 132 OK 95 96 100 99 3.3-3.7 4.6=57, 4.0/7659=54...(20) * HG3 GLU 131 + H LEU 132 OK 90 100 90 100 2.4-5.4 4461/7659=64...(19) HB3 PRO 118 - H LEU 132 poor 8 76 35 31 2.4-9.7 3957/7667=8...(7) HG3 GLN 133 - H LEU 132 far 8 81 10 - 4.6-7.1 HG2 GLN 133 - H LEU 132 far 4 83 5 - 4.7-7.2 QE MET 46 - H LEU 132 far 0 73 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 7665 from nnoeabs.peaks (4.08, 7.73, 121.57 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + H LEU 132 OK 100 100 100 100 2.8-2.9 2.8=100 HD3 PRO 118 - H LEU 132 far 5 96 5 - 4.2-8.5 Violated in 0 structures by 0.00 A. Peak 7666 from nnoeabs.peaks (1.26, 7.73, 121.57 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + H LEU 132 OK 100 100 100 100 2.1-3.3 3.6=73, 1.8/7667=71...(18) Violated in 1 structures by 0.00 A. Peak 7667 from nnoeabs.peaks (1.92, 7.73, 121.57 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 132 + H LEU 132 OK 100 100 100 100 2.1-3.0 3.6=69, 1.8/7666=68...(18) HB2 PRO 118 - H LEU 132 poor 20 100 20 - 3.2-8.9 HB ILE 136 - H LEU 132 far 0 96 0 - 6.6-7.8 HG13 ILE 83 - H LEU 132 far 0 97 0 - 8.8-10.9 HB3 GLU 122 - H LEU 132 far 0 89 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 7668 from nnoeabs.peaks (1.38, 7.73, 121.57 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 132 + H LEU 132 OK 100 100 100 100 3.6-4.6 2.1/7669=73, 2.1/7670=71...(16) HB2 ARG 109 - H LEU 132 far 0 100 0 - 9.1-13.2 Violated in 19 structures by 0.59 A. Peak 7669 from nnoeabs.peaks (0.40, 7.73, 121.57 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + H LEU 132 OK 100 100 100 100 3.9-4.3 4502=69, 2.1/7670=64...(19) QG2 VAL 82 - H LEU 132 far 0 73 0 - 9.0-10.9 Violated in 20 structures by 0.72 A. Peak 7670 from nnoeabs.peaks (0.59, 7.73, 121.57 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H LEU 132 OK 100 100 100 100 3.8-4.3 2.1/7669=71, 4510=68...(17) Violated in 20 structures by 0.57 A. Peak 7671 from nnoeabs.peaks (8.04, 7.73, 121.57 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H LEU 132 OK 100 100 100 100 2.7-2.9 7677=89, 3.8/7667=38...(18) Violated in 0 structures by 0.00 A. Peak 7672 from nnoeabs.peaks (7.69, 7.73, 121.57 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 134 + H LEU 132 OK 100 100 100 100 3.8-4.1 7712=100, 7714/7671=98...(16) HD21 ASN 128 + H LEU 132 OK 63 65 100 96 4.5-5.6 10373/7659=39...(14) Violated in 0 structures by 0.00 A. Peak 7673 from nnoeabs.peaks (8.04, 8.04, 118.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLN 133 OK 100 100 - 100 Peak 7674 from nnoeabs.peaks (4.57, 8.04, 118.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLN 133 OK 100 100 100 100 3.4-4.0 4414=90, 7658/7671=47...(11) Violated in 8 structures by 0.07 A. Peak 7675 from nnoeabs.peaks (8.18, 8.04, 118.25 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLN 133 OK 100 100 100 100 4.2-4.9 7655=100, 7659/7671=79...(17) Violated in 20 structures by 0.34 A. Peak 7676 from nnoeabs.peaks (4.14, 8.04, 118.25 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + H GLN 133 OK 100 100 100 100 4.6-5.0 7711/7714=94...(10) HA GLU 120 - H GLN 133 far 0 83 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 7677 from nnoeabs.peaks (7.73, 8.04, 118.25 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + H GLN 133 OK 100 100 100 100 2.7-2.9 7671=100, 7667/3.8=41...(18) HD21 ASN 128 - H GLN 133 far 0 99 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 7678 from nnoeabs.peaks (4.08, 8.04, 118.25 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 132 + H GLN 133 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 118 + H GLN 133 OK 35 96 45 82 3.4-7.1 4503/7682=28...(15) Violated in 0 structures by 0.00 A. Peak 7679 from nnoeabs.peaks (1.26, 8.04, 118.25 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + H GLN 133 OK 100 100 100 100 2.2-4.0 3.8=100 Violated in 7 structures by 0.02 A. Peak 7680 from nnoeabs.peaks (1.92, 8.04, 118.25 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 132 + H GLN 133 OK 100 100 100 100 2.1-3.9 3.8=77, 7667/7671=56...(26) HB ILE 136 + H GLN 133 OK 29 96 30 100 4.5-5.6 4602/2.8=48, ~9617=28...(28) HB2 PRO 118 - H GLN 133 far 15 100 15 - 2.8-9.1 HG13 ILE 83 - H GLN 133 far 0 97 0 - 7.9-10.6 HB2 ARG 140 - H GLN 133 far 0 100 0 - 9.8-11.1 HB3 GLU 122 - H GLN 133 far 0 89 0 - 9.9-14.6 Violated in 8 structures by 0.08 A. Peak 7681 from nnoeabs.peaks (1.38, 8.04, 118.25 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 132 + H GLN 133 OK 100 100 100 100 2.1-4.0 2.1/7682=72, 2.1/7683=65...(24) HB2 ARG 109 - H GLN 133 far 0 100 0 - 8.2-12.4 HG2 ARG 49 - H GLN 133 far 0 98 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 7682 from nnoeabs.peaks (0.40, 8.04, 118.25 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + H GLN 133 OK 100 100 100 100 3.5-4.5 4509=86, 2.1/7681=68...(26) QG2 VAL 82 - H GLN 133 far 0 73 0 - 10.0-11.8 Violated in 14 structures by 0.19 A. Peak 7683 from nnoeabs.peaks (0.59, 8.04, 118.25 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H GLN 133 OK 100 100 100 100 2.8-4.2 2.1/7682=79, 2.1/7681=77...(25) Violated in 0 structures by 0.00 A. Peak 7684 from nnoeabs.peaks (3.83, 8.04, 118.25 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + H GLN 133 OK 100 100 100 100 2.7-2.8 2.8=100 HD2 PRO 118 - H GLN 133 far 15 100 15 - 3.3-8.3 HB2 SER 127 - H GLN 133 far 0 97 0 - 7.2-8.8 HA THR 110 - H GLN 133 far 0 83 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 7685 from nnoeabs.peaks (2.14, 8.04, 118.25 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + H GLN 133 OK 99 100 100 99 2.3-3.6 4.0=53, 9638/9660=32...(30) * HB2 GLN 133 + H GLN 133 OK 99 100 100 99 2.2-2.8 4.0=53, 1.8/4540=31...(29) HG3 PRO 118 - H GLN 133 far 15 99 15 - 2.7-9.6 Violated in 0 structures by 0.00 A. Peak 7686 from nnoeabs.peaks (2.14, 8.04, 118.25 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 133 + H GLN 133 OK 99 100 100 99 2.3-3.6 4.0=53, 9638/9660=32...(30) HB2 GLN 133 + H GLN 133 OK 99 100 100 99 2.2-2.8 4.0=53, 1.8/4540=31...(29) HG3 PRO 118 - H GLN 133 far 15 99 15 - 2.7-9.6 Violated in 0 structures by 0.00 A. Peak 7687 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 133 + H GLN 133 OK 100 100 100 100 2.6-4.6 4.5=60, 8179/7674=45...(35) HG3 GLN 133 + H GLN 133 OK 100 100 100 100 2.0-4.4 4.5=60, 1.8/4558=38...(33) HB3 PRO 118 - H GLN 133 poor 12 100 25 47 1.7-9.3 3.0/7678=12, 3957/3.8=11...(10) HG3 GLU 131 - H GLN 133 far 8 83 10 - 5.1-7.7 QE MET 46 - H GLN 133 far 0 100 0 - 8.0-12.1 Violated in 16 structures by 0.09 A. Peak 7688 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 133 + H GLN 133 OK 100 100 100 100 2.6-4.6 4.5=60, 8179/7674=45...(35) * HG3 GLN 133 + H GLN 133 OK 100 100 100 100 2.0-4.4 4.5=60, 1.8/4558=38...(33) HB3 PRO 118 - H GLN 133 poor 12 100 25 47 1.7-9.3 3.0/7678=12, 3957/3.8=11...(10) HG3 GLU 131 - H GLN 133 far 8 81 10 - 5.1-7.7 QE MET 46 - H GLN 133 far 0 100 0 - 8.0-12.1 Violated in 16 structures by 0.09 A. Peak 7691 from nnoeabs.peaks (7.69, 8.04, 118.25 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + H GLN 133 OK 100 100 100 100 2.7-2.9 3.2=100 HD21 ASN 128 - H GLN 133 far 0 65 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 7692 from nnoeabs.peaks (7.85, 8.04, 118.25 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 135 + H GLN 133 OK 100 100 100 100 4.5-4.8 7729=90, 7724/7714=86...(27) H TYR 119 - H GLN 133 far 0 100 0 - 6.4-9.9 H THR 110 - H GLN 133 far 0 60 0 - 9.6-12.7 Violated in 20 structures by 0.31 A. Peak 7693 from nnoeabs.peaks (6.81, 6.81, 114.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 133 + HE21 GLN 133 OK 100 100 - 100 Peak 7695 from nnoeabs.peaks (3.83, 6.81, 114.47 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + HE21 GLN 133 OK 100 100 100 100 2.6-5.3 7703/1.7=87...(10) HD2 PRO 118 - HE21 GLN 133 far 5 100 5 - 4.9-11.0 HA THR 110 - HE21 GLN 133 far 0 83 0 - 6.1-13.0 HA3 GLY 50 - HE21 GLN 133 far 0 96 0 - 7.2-13.2 Violated in 4 structures by 0.09 A. Peak 7696 from nnoeabs.peaks (2.14, 6.81, 114.47 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 2.1-5.1 4.5=100 * HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 3.1-5.2 4.5=100 HG3 PRO 118 - HE21 GLN 133 far 10 99 10 - 4.0-12.9 Violated in 0 structures by 0.00 A. Peak 7697 from nnoeabs.peaks (2.14, 6.81, 114.47 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 2.1-5.1 4.5=100 HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 3.1-5.2 4.5=100 HG3 PRO 118 - HE21 GLN 133 far 10 99 10 - 4.0-12.9 Violated in 0 structures by 0.00 A. Peak 7698 from nnoeabs.peaks (2.42, 6.81, 114.47 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + HE21 GLN 133 OK 97 100 100 97 2.2-3.7 3.5=70, 7706/1.7=37...(13) * HG2 GLN 133 + HE21 GLN 133 OK 97 100 100 97 3.4-4.1 3.5=70, 7706/1.7=37...(12) HB3 PRO 118 - HE21 GLN 133 far 0 100 0 - 5.3-13.4 QE MET 46 - HE21 GLN 133 far 0 100 0 - 6.7-12.8 Violated in 9 structures by 0.08 A. Peak 7699 from nnoeabs.peaks (2.42, 6.81, 114.47 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HE21 GLN 133 OK 97 100 100 97 2.2-3.7 3.5=70, 7707/1.7=37...(13) HG2 GLN 133 + HE21 GLN 133 OK 97 100 100 97 3.4-4.1 3.5=70, 7707/1.7=37...(12) HB3 PRO 118 - HE21 GLN 133 far 0 100 0 - 5.3-13.4 QE MET 46 - HE21 GLN 133 far 0 100 0 - 6.7-12.8 Violated in 9 structures by 0.08 A. Peak 7700 from nnoeabs.peaks (7.79, 6.81, 114.47 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HE21 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7701 from nnoeabs.peaks (7.79, 7.79, 114.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 133 + HE22 GLN 133 OK 100 100 - 100 Peak 7703 from nnoeabs.peaks (3.83, 7.79, 114.47 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.99: * HA GLN 133 + HE22 GLN 133 OK 99 100 100 99 2.0-4.5 7695/1.7=64, 4525=64...(11) HD2 PRO 118 - HE22 GLN 133 far 5 100 5 - 4.6-10.7 HA THR 110 - HE22 GLN 133 far 0 83 0 - 5.7-11.3 HA3 GLY 50 - HE22 GLN 133 far 0 96 0 - 7.0-12.4 Violated in 11 structures by 0.18 A. Peak 7704 from nnoeabs.peaks (2.14, 7.79, 114.47 ppm; 5.07 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 2.3-5.2 4.5=100 * HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.4-4.6 4.5=100 HG3 PRO 118 - HE22 GLN 133 far 10 99 10 - 4.2-12.6 Violated in 0 structures by 0.00 A. Peak 7705 from nnoeabs.peaks (2.14, 7.79, 114.47 ppm; 5.07 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 2.3-5.2 4.5=100 HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.4-4.6 4.5=100 HG3 PRO 118 - HE22 GLN 133 far 10 99 10 - 4.2-12.6 Violated in 0 structures by 0.00 A. Peak 7706 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 133 + HE22 GLN 133 OK 94 100 100 94 2.2-3.7 3.5=59, 7698/1.7=31...(12) * HG2 GLN 133 + HE22 GLN 133 OK 93 100 100 93 3.4-4.1 3.5=59, 7698/1.7=31...(11) HB3 PRO 118 - HE22 GLN 133 far 0 100 0 - 6.0-13.4 QE MET 46 - HE22 GLN 133 far 0 100 0 - 6.2-12.3 HG3 GLU 131 - HE22 GLN 133 far 0 83 0 - 9.7-13.5 Violated in 11 structures by 0.19 A. Peak 7707 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 133 + HE22 GLN 133 OK 94 100 100 94 2.2-3.7 3.5=59, 7699/1.7=31...(12) HG2 GLN 133 + HE22 GLN 133 OK 93 100 100 93 3.4-4.1 3.5=59, 7699/1.7=31...(11) HB3 PRO 118 - HE22 GLN 133 far 0 100 0 - 6.0-13.4 QE MET 46 - HE22 GLN 133 far 0 100 0 - 6.2-12.3 HG3 GLU 131 - HE22 GLN 133 far 0 81 0 - 9.7-13.5 Violated in 11 structures by 0.19 A. Peak 7708 from nnoeabs.peaks (6.81, 7.79, 114.47 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 133 + HE22 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 QE TYR 112 - HE22 GLN 133 far 0 71 0 - 8.3-14.2 HZ2 TRP 88 - HE22 GLN 133 far 0 90 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 7709 from nnoeabs.peaks (7.69, 7.69, 119.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 134 + H ALA 134 OK 100 100 - 100 Peak 7710 from nnoeabs.peaks (4.57, 7.69, 119.76 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.98: * HA ASN 130 + H ALA 134 OK 98 100 100 98 4.4-5.3 7674/7714=79...(9) Violated in 18 structures by 0.27 A. Peak 7711 from nnoeabs.peaks (4.14, 7.69, 119.76 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 131 + H ALA 134 OK 99 100 100 99 3.5-4.0 4574/7723=81, 4438=44...(17) Violated in 4 structures by 0.02 A. Peak 7712 from nnoeabs.peaks (7.73, 7.69, 119.76 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + H ALA 134 OK 100 100 100 100 3.8-4.1 7671/7714=98...(16) HD21 ASN 128 - H ALA 134 far 5 99 5 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 7713 from nnoeabs.peaks (4.08, 7.69, 119.76 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + H ALA 134 OK 100 100 100 100 3.8-4.2 3.6/7714=93...(20) HD3 PRO 118 - H ALA 134 far 10 96 10 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 7714 from nnoeabs.peaks (8.04, 7.69, 119.76 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H ALA 134 OK 100 100 100 100 2.7-2.9 3.2=79, 2.8/7715=41...(28) Violated in 0 structures by 0.00 A. Peak 7715 from nnoeabs.peaks (3.83, 7.69, 119.76 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + H ALA 134 OK 100 100 100 100 3.5-3.5 3.6=96, 2.8/7714=67...(32) HD2 PRO 118 - H ALA 134 far 0 100 0 - 5.7-10.9 HB2 SER 127 - H ALA 134 far 0 97 0 - 7.7-10.3 HA THR 110 - H ALA 134 far 0 83 0 - 9.1-12.0 Violated in 1 structures by 0.00 A. Peak 7716 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 133 + H ALA 134 OK 100 100 100 100 2.7-4.2 3.0/7715=48, 4.0/7714=41...(40) HB3 GLN 133 + H ALA 134 OK 100 100 100 100 2.7-3.9 9638/7723=49...(39) HG3 PRO 118 - H ALA 134 far 0 99 0 - 5.2-12.2 Violated in 0 structures by 0.00 A. Peak 7717 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLN 133 + H ALA 134 OK 100 100 100 100 2.7-4.2 3.0/7715=48, 4.0/7714=41...(40) * HB3 GLN 133 + H ALA 134 OK 100 100 100 100 2.7-3.9 9638/7723=48...(38) HG3 PRO 118 - H ALA 134 far 0 99 0 - 5.2-12.2 Violated in 0 structures by 0.00 A. Peak 7718 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 133 + H ALA 134 OK 100 100 100 100 3.9-5.2 4.0/7715=51, 4557=50...(38) HG3 GLN 133 + H ALA 134 OK 100 100 100 100 3.6-4.9 4.0/7715=51, 4566=50...(37) HB3 PRO 118 - H ALA 134 far 10 100 10 - 4.5-11.7 HG3 GLU 131 - H ALA 134 far 0 83 0 - 5.5-7.0 QE MET 46 - H ALA 134 far 0 100 0 - 9.7-14.3 Violated in 5 structures by 0.08 A. Peak 7719 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 133 + H ALA 134 OK 100 100 100 100 3.9-5.2 4.0/7715=51, 4557=50...(38) * HG3 GLN 133 + H ALA 134 OK 100 100 100 100 3.6-4.9 4.0/7715=51, 4566=50...(37) HB3 PRO 118 - H ALA 134 far 10 100 10 - 4.5-11.7 HG3 GLU 131 - H ALA 134 far 0 81 0 - 5.5-7.0 QE MET 46 - H ALA 134 far 0 100 0 - 9.7-14.3 Violated in 5 structures by 0.08 A. Peak 7722 from nnoeabs.peaks (4.21, 7.69, 119.76 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ALA 134 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 7723 from nnoeabs.peaks (1.48, 7.69, 119.76 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + H ALA 134 OK 100 100 100 100 2.0-2.2 4575=100, 4578/7724=35...(22) HD3 LYS 114 - H ALA 134 far 0 95 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 7724 from nnoeabs.peaks (7.85, 7.69, 119.76 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + H ALA 134 OK 100 100 100 100 2.7-2.9 7731=78, 4578/7723=56...(29) H TYR 119 - H ALA 134 far 0 100 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 7725 from nnoeabs.peaks (8.22, 7.69, 119.76 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ALA 134 OK 100 100 100 100 3.8-4.0 7741=82, 7743/7724=76...(29) Violated in 1 structures by 0.00 A. Peak 7726 from nnoeabs.peaks (7.85, 7.85, 122.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 135 + H ALA 135 OK 100 100 - 100 H TRP 17 + H TRP 17 OK 36 36 - 100 Peak 7727 from nnoeabs.peaks (4.14, 7.85, 122.13 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + H ALA 135 OK 100 100 100 100 4.3-5.5 4574/4578=99, 10391=98...(9) HA LEU 64 - H TRP 17 far 0 21 0 - 8.1-15.4 Violated in 2 structures by 0.02 A. Peak 7728 from nnoeabs.peaks (4.08, 7.85, 122.13 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 132 + H ALA 135 OK 100 100 100 100 3.3-3.7 4586/4587=78...(21) HA LYS 24 - H TRP 17 far 2 33 5 - 5.2-19.8 HD3 PRO 118 - H ALA 135 far 0 96 0 - 7.5-11.3 HA LEU 26 - H TRP 17 far 0 41 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 7729 from nnoeabs.peaks (8.04, 7.85, 122.13 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + H ALA 135 OK 100 100 100 100 4.5-4.8 7692=100, 7714/7724=89...(27) H ILE 58 - H TRP 17 far 2 40 5 - 4.7-14.3 Violated in 20 structures by 0.16 A. Peak 7730 from nnoeabs.peaks (3.83, 7.85, 122.13 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + H ALA 135 OK 100 100 100 100 4.4-4.7 7715/7724=87...(25) HD2 PRO 118 - H ALA 135 far 0 100 0 - 6.8-12.3 HB2 SER 127 - H ALA 135 far 0 97 0 - 7.2-10.2 HA THR 110 - H ALA 135 far 0 83 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 7731 from nnoeabs.peaks (7.69, 7.85, 122.13 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 134 + H ALA 135 OK 100 100 100 100 2.7-2.9 7724=100, 4575/4578=64...(31) H GLU 28 - H TRP 17 far 0 42 0 - 6.4-18.1 HD21 ASN 128 - H ALA 135 far 0 65 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 7732 from nnoeabs.peaks (4.21, 7.85, 122.13 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H ALA 135 OK 100 100 100 100 3.6-3.6 3.6=100 HA ILE 101 - H TRP 17 far 0 42 0 - 8.7-19.6 Violated in 0 structures by 0.00 A. Peak 7733 from nnoeabs.peaks (1.48, 7.85, 122.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 134 + H ALA 135 OK 100 100 100 100 2.4-2.6 4578=100, 4575/7724=52...(20) HB3 LEU 29 - H TRP 17 far 0 40 0 - 6.8-20.7 HG13 ILE 101 - H TRP 17 far 0 38 0 - 9.0-17.6 HD3 LYS 114 - H ALA 135 far 0 95 0 - 9.8-16.3 HG LEU 126 - H ALA 135 far 0 90 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 7734 from nnoeabs.peaks (4.26, 7.85, 122.13 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 135 + H ALA 135 OK 100 100 100 100 2.8-2.9 2.8=100 HA THR 18 - H TRP 17 poor 5 21 25 - 4.2-5.8 HA LEU 95 - H TRP 17 far 0 39 0 - 7.4-22.0 HA PRO 118 - H ALA 135 far 0 85 0 - 7.4-11.4 HA SER 138 - H ALA 135 far 0 100 0 - 7.5-8.4 HA3 GLY 78 - H ALA 135 far 0 87 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 7735 from nnoeabs.peaks (1.52, 7.85, 122.13 ppm; 2.76 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 135 + H ALA 135 OK 100 100 100 100 2.1-2.2 4587=100, 7745/7743=38...(21) HG2 ARG 55 - H TRP 17 far 0 29 0 - 5.5-17.0 HG3 ARG 55 - H TRP 17 far 0 27 0 - 6.1-16.7 HG3 PRO 57 - H TRP 17 far 0 42 0 - 6.6-16.3 HB2 LEU 29 - H TRP 17 far 0 42 0 - 6.8-21.4 HB3 LEU 79 - H ALA 135 far 0 65 0 - 7.2-10.2 HG3 LYS 85 - H ALA 135 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 7736 from nnoeabs.peaks (8.22, 7.85, 122.13 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 136 + H ALA 135 OK 100 100 100 100 2.5-2.7 3.1=100 H ARG 141 - H ALA 135 far 0 90 0 - 9.1-10.2 H THR 102 - H TRP 17 far 0 22 0 - 9.2-21.1 H MET 11 - H TRP 17 far 0 40 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 7737 from nnoeabs.peaks (8.45, 7.85, 122.13 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 137 + H ALA 135 OK 100 100 100 100 4.2-4.5 7757=100, 7759/7743=85...(27) H LYS 61 - H TRP 17 far 2 24 10 - 3.5-12.6 H GLY 15 - H TRP 17 lone 0 40 65 1 3.1-7.6 Violated in 0 structures by 0.00 A. Peak 7738 from nnoeabs.peaks (8.22, 8.22, 118.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ILE 136 OK 100 100 - 100 Peak 7739 from nnoeabs.peaks (4.08, 8.22, 118.96 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 132 + H ILE 136 OK 100 100 100 100 3.9-5.0 4586/4590=100...(16) HD3 PRO 118 + H ILE 136 OK 22 96 30 77 6.7-11.0 9667/4635=34...(11) Violated in 0 structures by 0.00 A. Peak 7740 from nnoeabs.peaks (3.83, 8.22, 118.96 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + H ILE 136 OK 100 100 100 100 3.3-3.6 4527=84, 9618/4635=57...(25) HD2 PRO 118 - H ILE 136 far 0 100 0 - 5.8-12.0 HA THR 110 - H ILE 136 far 0 83 0 - 6.3-8.9 HB2 SER 127 - H ILE 136 far 0 97 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 7741 from nnoeabs.peaks (7.69, 8.22, 118.96 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 134 + H ILE 136 OK 100 100 100 100 3.8-4.0 7725=100, 7724/7743=83...(29) HD21 ASN 128 - H ILE 136 far 0 65 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7742 from nnoeabs.peaks (4.21, 8.22, 118.96 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ILE 136 OK 100 100 100 100 3.9-4.7 4570/7743=98...(17) Violated in 0 structures by 0.00 A. Peak 7743 from nnoeabs.peaks (7.85, 8.22, 118.96 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: * H ALA 135 + H ILE 136 OK 99 100 100 99 2.5-2.7 3.1=99 H THR 110 - H ILE 136 far 0 60 0 - 7.9-10.2 H TYR 119 - H ILE 136 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 7744 from nnoeabs.peaks (4.26, 8.22, 118.96 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + H ILE 136 OK 100 100 100 100 3.4-3.5 3.6=100 HA SER 138 - H ILE 136 far 0 100 0 - 6.8-7.1 HA PRO 118 - H ILE 136 far 0 85 0 - 7.2-12.0 HA ARG 140 - H ILE 136 far 0 92 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 7745 from nnoeabs.peaks (1.52, 8.22, 118.96 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 135 + H ILE 136 OK 100 100 100 100 2.7-3.0 4590=86, 4587/7743=50...(23) HB3 LEU 79 - H ILE 136 far 0 65 0 - 7.1-10.3 HG3 LYS 85 - H ILE 136 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 7746 from nnoeabs.peaks (3.71, 8.22, 118.96 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ILE 136 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7747 from nnoeabs.peaks (1.91, 8.22, 118.96 ppm; 3.03 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + H ILE 136 OK 100 100 100 100 2.3-2.7 4603=75, 2.1/4611=57...(46) HB3 LEU 132 - H ILE 136 far 0 96 0 - 5.0-6.8 HG13 ILE 83 - H ILE 136 far 0 100 0 - 5.3-8.0 HB2 ARG 140 - H ILE 136 far 0 92 0 - 6.6-8.0 HB3 ARG 140 - H ILE 136 far 0 83 0 - 7.0-8.2 HB2 PRO 118 - H ILE 136 far 0 98 0 - 7.6-13.7 HB3 ARG 141 - H ILE 136 far 0 73 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 7748 from nnoeabs.peaks (0.88, 8.22, 118.96 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + H ILE 136 OK 100 100 100 100 3.7-3.8 4611=88, 2.1/7747=64...(44) QG2 ILE 83 + H ILE 136 OK 43 65 75 87 2.6-5.0 10319/7745=29...(16) QG2 VAL 80 - H ILE 136 far 5 97 5 - 4.6-5.8 Violated in 13 structures by 0.20 A. Peak 7749 from nnoeabs.peaks (0.99, 8.22, 118.96 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 136 + H ILE 136 OK 100 100 100 100 2.2-3.9 1.8/7750=75, 4619=72...(34) QD2 LEU 69 - H ILE 136 far 0 85 0 - 9.5-12.5 Violated in 3 structures by 0.05 A. Peak 7750 from nnoeabs.peaks (1.65, 8.22, 118.96 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + H ILE 136 OK 100 100 100 100 1.9-4.1 4627=70, 1.8/7749=64...(35) HG2 ARG 140 - H ILE 136 far 0 100 0 - 5.1-6.5 HB2 ARG 145 - H ILE 136 far 0 92 0 - 5.9-17.5 HG3 ARG 141 - H ILE 136 far 0 60 0 - 8.6-12.1 HB2 LYS 114 - H ILE 136 far 0 100 0 - 9.2-13.1 Violated in 18 structures by 0.68 A. Peak 7751 from nnoeabs.peaks (0.76, 8.22, 118.96 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + H ILE 136 OK 100 100 100 100 1.6-3.7 4635=100, 2.1/7750=70...(46) QD1 LEU 79 - H ILE 136 far 0 71 0 - 5.3-7.6 QD2 LEU 108 - H ILE 136 far 0 68 0 - 8.8-12.5 QG2 VAL 73 - H ILE 136 far 0 100 0 - 8.9-10.6 QD1 LEU 108 - H ILE 136 far 0 97 0 - 9.5-13.0 Violated in 2 structures by 0.03 A. Peak 7752 from nnoeabs.peaks (8.45, 8.22, 118.96 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ILE 136 OK 100 100 100 100 2.4-2.8 7759=100, 7761/7747=49...(27) Violated in 0 structures by 0.00 A. Peak 7753 from nnoeabs.peaks (8.14, 8.22, 118.96 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H SER 138 + H ILE 136 OK 100 100 100 100 4.0-4.4 7776/7759=98...(16) H TYR 115 - H ILE 136 far 0 76 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 7754 from nnoeabs.peaks (8.45, 8.45, 121.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASP 137 OK 100 100 - 100 Peak 7755 from nnoeabs.peaks (3.83, 8.45, 121.14 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 133 + H ASP 137 OK 100 100 100 100 3.3-4.2 9601=76, 7740/7759=62...(19) HD2 PRO 118 - H ASP 137 far 0 100 0 - 6.6-13.3 HA THR 110 - H ASP 137 far 0 83 0 - 6.8-9.3 Violated in 3 structures by 0.02 A. Peak 7756 from nnoeabs.peaks (4.21, 8.45, 121.14 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H ASP 137 OK 100 100 100 100 3.4-4.0 4571=100, 4573/7768=67...(16) HA ARG 141 - H ASP 137 far 0 63 0 - 7.9-8.9 Violated in 1 structures by 0.00 A. Peak 7757 from nnoeabs.peaks (7.85, 8.45, 121.14 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 135 + H ASP 137 OK 100 100 100 100 4.2-4.5 7737=92, 7743/7759=83...(27) H THR 110 - H ASP 137 far 0 60 0 - 8.2-11.2 Violated in 4 structures by 0.01 A. Peak 7758 from nnoeabs.peaks (4.26, 8.45, 121.14 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 135 + H ASP 137 OK 100 100 100 100 4.6-4.9 3.6/7759=62...(16) HA SER 138 - H ASP 137 far 5 100 5 - 5.4-5.7 HA ARG 140 - H ASP 137 far 0 92 0 - 6.6-7.1 HA ARG 141 - H ASP 137 far 0 73 0 - 7.9-8.9 HA PRO 118 - H ASP 137 far 0 85 0 - 8.9-13.4 HA GLU 142 - H ASP 137 far 0 95 0 - 9.9-11.6 Violated in 20 structures by 0.82 A. Peak 7759 from nnoeabs.peaks (8.22, 8.45, 121.14 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + H ASP 137 OK 100 100 100 100 2.4-2.8 7752=98, 7747/7761=48...(27) H ARG 141 - H ASP 137 far 0 90 0 - 5.8-6.4 H GLU 142 - H ASP 137 far 0 71 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 7760 from nnoeabs.peaks (3.71, 8.45, 121.14 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ASP 137 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7761 from nnoeabs.peaks (1.91, 8.45, 121.14 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 136 + H ASP 137 OK 100 100 100 100 2.4-2.7 4610=70, 2.1/4618=58...(39) HB2 ARG 140 - H ASP 137 far 9 92 10 - 4.6-6.1 HB3 ARG 140 - H ASP 137 far 0 83 0 - 4.9-6.5 HB3 ARG 141 - H ASP 137 far 0 73 0 - 6.4-7.8 HB3 LEU 132 - H ASP 137 far 0 96 0 - 6.8-8.6 HG13 ILE 83 - H ASP 137 far 0 100 0 - 7.0-9.9 HB2 PRO 118 - H ASP 137 far 0 98 0 - 8.8-14.7 Violated in 0 structures by 0.00 A. Peak 7762 from nnoeabs.peaks (0.88, 8.45, 121.14 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + H ASP 137 OK 100 100 100 100 2.9-3.6 4618=90, 2.1/7761=66...(42) QG2 ILE 83 - H ASP 137 poor 19 65 35 82 4.3-6.8 10319/10450=18...(15) QG2 VAL 80 - H ASP 137 far 0 97 0 - 6.7-7.6 Violated in 13 structures by 0.14 A. Peak 7763 from nnoeabs.peaks (0.99, 8.45, 121.14 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + H ASP 137 OK 100 100 100 100 4.2-5.1 2.3/4618=86, 2.1/7765=80...(32) Violated in 20 structures by 0.35 A. Peak 7764 from nnoeabs.peaks (1.65, 8.45, 121.14 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + H ASP 137 OK 100 100 100 100 3.9-5.2 2.3/4618=79, 2.9/7761=73...(33) HG2 ARG 140 + H ASP 137 OK 100 100 100 100 3.3-5.4 11574/4618=49...(27) HB2 ARG 145 - H ASP 137 far 0 92 0 - 5.9-15.2 HG3 ARG 141 - H ASP 137 far 0 60 0 - 6.5-10.3 HB2 LYS 114 - H ASP 137 far 0 100 0 - 9.3-13.2 Violated in 12 structures by 0.36 A. Peak 7765 from nnoeabs.peaks (0.76, 8.45, 121.14 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 136 + H ASP 137 OK 100 100 100 100 3.1-4.6 4642=93, 2.5/7761=78...(40) QD1 LEU 79 - H ASP 137 far 0 71 0 - 7.4-9.4 QD2 LEU 108 - H ASP 137 far 0 68 0 - 9.8-13.8 Violated in 17 structures by 0.29 A. Peak 7766 from nnoeabs.peaks (4.46, 8.45, 121.14 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H ASP 137 OK 100 100 100 100 2.6-2.8 2.9=100 HA ASN 84 - H ASP 137 far 0 60 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 7767 from nnoeabs.peaks (2.69, 8.45, 121.14 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H ASP 137 OK 100 100 100 100 2.1-2.8 4652=97, 1.8/7768=73...(18) HB2 ASN 84 - H ASP 137 far 0 83 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 7768 from nnoeabs.peaks (2.74, 8.45, 121.14 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + H ASP 137 OK 100 100 100 100 2.3-3.2 4658=80, 1.8/7767=64...(20) HE2 LYS 114 - H ASP 137 far 0 95 0 - 5.5-13.3 HG3 MET 113 - H ASP 137 far 0 100 0 - 5.6-9.0 Violated in 1 structures by 0.01 A. Peak 7769 from nnoeabs.peaks (8.14, 8.45, 121.14 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H SER 138 + H ASP 137 OK 100 100 100 100 2.8-3.2 3.2=100 H TYR 115 - H ASP 137 far 0 76 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 7770 from nnoeabs.peaks (7.93, 8.45, 121.14 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H ASP 137 OK 100 100 100 100 4.1-4.4 7788=100, 7790/7776=97...(16) H ILE 83 - H ASP 137 far 0 65 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 7771 from nnoeabs.peaks (8.14, 8.14, 115.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 138 + H SER 138 OK 100 100 - 100 Peak 7772 from nnoeabs.peaks (4.21, 8.14, 115.13 ppm; 5.96 A): 2 out of 2 assignments used, quality = 1.00: * HA ALA 134 + H SER 138 OK 100 100 100 100 4.0-4.9 4573/7779=99...(9) HA ARG 141 + H SER 138 OK 47 63 75 100 6.9-7.9 ~9717=68, ~10469=66...(15) Violated in 0 structures by 0.00 A. Peak 7773 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: HA SER 138 + H SER 138 OK 100 100 100 100 2.7-2.8 2.9=100 * HA ALA 135 + H SER 138 OK 96 100 100 96 3.7-4.4 7758/7776=38, 4583=37...(16) HA ARG 140 - H SER 138 far 0 92 0 - 6.7-6.9 HA ARG 141 - H SER 138 far 0 73 0 - 6.9-7.9 HA GLU 142 - H SER 138 far 0 95 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7774 from nnoeabs.peaks (8.22, 8.14, 115.13 ppm; 5.41 A): 3 out of 3 assignments used, quality = 1.00: * H ILE 136 + H SER 138 OK 100 100 100 100 4.0-4.4 7753=100, 7759/7776=98...(16) H ARG 141 + H SER 138 OK 86 90 100 95 4.6-5.2 7837/9698=53...(8) H GLU 142 + H SER 138 OK 30 71 75 56 5.7-7.3 10509/7815=24...(5) Violated in 0 structures by 0.00 A. Peak 7775 from nnoeabs.peaks (3.71, 8.14, 115.13 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H SER 138 OK 100 100 100 100 4.2-4.7 3.6/7776=84...(20) Violated in 1 structures by 0.00 A. Peak 7776 from nnoeabs.peaks (8.45, 8.14, 115.13 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H SER 138 OK 100 100 100 100 2.8-3.2 3.2=82, 2.9/7777=44...(19) Violated in 2 structures by 0.01 A. Peak 7777 from nnoeabs.peaks (4.46, 8.14, 115.13 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H SER 138 OK 100 100 100 100 3.5-3.6 3.6=75, 2.9/7776=56...(23) HA ASN 84 - H SER 138 far 0 60 0 - 6.4-11.2 Violated in 20 structures by 0.31 A. Peak 7778 from nnoeabs.peaks (2.69, 8.14, 115.13 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H SER 138 OK 100 100 100 100 2.4-3.9 1.8/7779=74...(19) HB2 ASN 84 - H SER 138 far 0 83 0 - 8.2-13.1 Violated in 13 structures by 0.24 A. Peak 7779 from nnoeabs.peaks (2.74, 8.14, 115.13 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + H SER 138 OK 100 100 100 100 2.4-4.1 1.8/7778=68, 4662=57...(22) HE2 LYS 114 - H SER 138 far 0 95 0 - 6.3-15.5 HG3 MET 113 - H SER 138 far 0 100 0 - 8.2-11.2 Violated in 7 structures by 0.20 A. Peak 7780 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 138 + H SER 138 OK 100 100 100 100 2.7-2.8 2.9=100 HA ALA 135 + H SER 138 OK 96 100 100 96 3.7-4.4 7758/7776=38, 4583=37...(16) HA ARG 140 - H SER 138 far 0 96 0 - 6.7-6.9 HA ARG 141 - H SER 138 far 0 65 0 - 6.9-7.9 HA GLU 142 - H SER 138 far 0 90 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 7781 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 138 + H SER 138 OK 95 100 100 95 2.1-3.2 4.0=42, 10475/7776=27...(21) * HB2 SER 138 + H SER 138 OK 94 100 100 94 2.1-3.6 4.0=42, 4665/2.9=25...(19) HA3 GLY 143 - H SER 138 far 0 71 0 - 8.3-12.6 HA LYS 114 - H SER 138 far 0 100 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 7782 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 138 + H SER 138 OK 95 100 100 95 2.1-3.2 4.0=42, 10475/7776=27...(21) HB2 SER 138 + H SER 138 OK 94 100 100 94 2.1-3.6 4.0=42, 4665/2.9=25...(19) HA3 GLY 143 - H SER 138 far 0 71 0 - 8.3-12.6 HA LYS 114 - H SER 138 far 0 100 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 7783 from nnoeabs.peaks (7.93, 8.14, 115.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H SER 138 OK 100 100 100 100 2.6-2.9 7790=100, 7788/7776=39...(19) H ILE 83 - H SER 138 far 0 65 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 7785 from nnoeabs.peaks (7.93, 7.93, 119.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 139 + H ASN 139 OK 100 100 - 100 Peak 7786 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: HA SER 138 + H ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 HA ARG 140 + H ASN 139 OK 88 92 100 96 4.9-5.1 10370/3.0=38...(12) * HA ALA 135 + H ASN 139 OK 75 100 80 94 4.0-5.7 4583/7790=46...(11) HA GLU 142 - H ASN 139 far 0 95 0 - 6.0-8.5 HA ARG 141 - H ASN 139 far 0 73 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 7787 from nnoeabs.peaks (3.71, 7.93, 119.91 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + H ASN 139 OK 100 100 100 100 3.2-3.6 4599=91, 4612/9727=58...(19) Violated in 0 structures by 0.00 A. Peak 7788 from nnoeabs.peaks (8.45, 7.93, 119.91 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASN 139 OK 100 100 100 100 4.1-4.4 7776/7790=76...(16) Violated in 20 structures by 0.18 A. Peak 7789 from nnoeabs.peaks (4.46, 7.93, 119.91 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H ASN 139 OK 100 100 100 100 4.1-4.4 7777/7790=69...(13) HA ASN 84 - H ASN 139 far 3 60 5 - 5.4-11.7 Violated in 20 structures by 0.26 A. Peak 7790 from nnoeabs.peaks (8.14, 7.93, 119.91 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: * H SER 138 + H ASN 139 OK 99 100 100 99 2.6-2.9 7783=88, 7776/7788=35...(19) Violated in 0 structures by 0.00 A. Peak 7791 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 3 out of 5 assignments used, quality = 1.00: * HA SER 138 + H ASN 139 OK 100 100 100 100 3.5-3.5 3.6=100 HA ARG 140 + H ASN 139 OK 92 96 100 96 4.9-5.1 10370/3.0=41...(12) HA ALA 135 + H ASN 139 OK 75 100 80 94 4.0-5.7 4583/7790=46...(11) HA GLU 142 - H ASN 139 far 0 90 0 - 6.0-8.5 HA ARG 141 - H ASN 139 far 0 65 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 7792 from nnoeabs.peaks (4.00, 7.93, 119.91 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: HB3 SER 138 + H ASN 139 OK 99 100 100 99 2.7-3.1 4.0/7790=47, 4.7=46...(26) * HB2 SER 138 + H ASN 139 OK 98 100 100 98 3.2-3.9 4.0/7790=47, 4.7=46...(21) HA3 GLY 143 - H ASN 139 far 0 71 0 - 6.0-10.3 HA LYS 114 - H ASN 139 far 0 100 0 - 7.2-14.5 HA GLU 81 - H ASN 139 far 0 73 0 - 9.5-15.0 HA MET 113 - H ASN 139 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 7793 from nnoeabs.peaks (4.00, 7.93, 119.91 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HB3 SER 138 + H ASN 139 OK 99 100 100 99 2.7-3.1 4.0/7790=47, 4.7=46...(26) HB2 SER 138 + H ASN 139 OK 98 100 100 98 3.2-3.9 4.0/7790=47, 4.7=46...(21) HA3 GLY 143 - H ASN 139 far 0 71 0 - 6.0-10.3 HA LYS 114 - H ASN 139 far 0 100 0 - 7.2-14.5 HA GLU 81 - H ASN 139 far 0 73 0 - 9.5-15.0 HA MET 113 - H ASN 139 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 7794 from nnoeabs.peaks (4.65, 7.93, 119.91 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 139 + H ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 HG1 THR 110 - H ASN 139 far 0 99 0 - 5.3-9.5 Violated in 0 structures by 0.00 A. Peak 7795 from nnoeabs.peaks (2.82, 7.93, 119.91 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + H ASN 139 OK 98 100 100 98 2.3-3.6 4.0=47, 1.8/4696=35...(25) HB3 ASN 139 + H ASN 139 OK 82 85 100 96 2.2-3.6 4.0=47, 1.8/4688=37...(19) HE3 LYS 114 - H ASN 139 far 0 100 0 - 5.9-16.3 Violated in 0 structures by 0.00 A. Peak 7796 from nnoeabs.peaks (2.80, 7.93, 119.91 ppm; 3.02 A): 2 out of 4 assignments used, quality = 0.99: * HB3 ASN 139 + H ASN 139 OK 96 100 100 96 2.2-3.6 4.0=44, 1.8/4688=35...(20) HB2 ASN 139 + H ASN 139 OK 81 85 100 96 2.3-3.6 4.0=44, 1.8/4696=34...(20) HE3 LYS 114 - H ASN 139 far 0 90 0 - 5.9-16.3 HB3 ASN 84 - H ASN 139 far 0 76 0 - 6.9-13.0 Violated in 0 structures by 0.00 A. Peak 7799 from nnoeabs.peaks (7.99, 7.93, 119.91 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 140 + H ASN 139 OK 100 100 100 100 2.3-2.4 3.1=100 H ARG 145 - H ASN 139 lone 6 93 40 15 4.7-12.3 4686/3.0=6, 4702/4.0=4 Violated in 0 structures by 0.00 A. Peak 7800 from nnoeabs.peaks (6.95, 6.95, 114.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 139 + HD21 ASN 139 OK 100 100 - 100 Peak 7802 from nnoeabs.peaks (4.65, 6.95, 114.43 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 139 + HD21 ASN 139 OK 100 100 100 100 4.0-4.6 7808/1.7=80, 4.5=70...(14) HG1 THR 110 - HD21 ASN 139 far 10 99 10 - 5.0-11.6 HA GLN 111 - HD21 ASN 139 far 0 99 0 - 10.0-15.3 Violated in 20 structures by 0.33 A. Peak 7803 from nnoeabs.peaks (2.82, 6.95, 114.43 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HD21 ASN 139 OK 100 100 100 100 3.4-4.1 3.5=100 HB3 ASN 139 + HD21 ASN 139 OK 85 85 100 100 3.4-4.1 3.5=100 HE3 LYS 114 - HD21 ASN 139 far 5 100 5 - 4.8-17.5 Violated in 0 structures by 0.00 A. Peak 7804 from nnoeabs.peaks (2.80, 6.95, 114.43 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASN 139 + HD21 ASN 139 OK 100 100 100 100 3.4-4.1 3.5=100 HB2 ASN 139 + HD21 ASN 139 OK 85 85 100 100 3.4-4.1 3.5=100 HB3 ASN 84 - HD21 ASN 139 far 8 76 10 - 3.0-10.7 HE3 LYS 114 - HD21 ASN 139 far 5 90 5 - 4.8-17.5 HG3 GLN 111 - HD21 ASN 139 far 0 73 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 7805 from nnoeabs.peaks (7.89, 6.95, 114.43 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 139 + HD21 ASN 139 OK 100 100 100 100 1.7-1.7 1.7=100 H ILE 83 - HD21 ASN 139 far 0 100 0 - 5.3-9.6 Violated in 0 structures by 0.00 A. Peak 7806 from nnoeabs.peaks (7.89, 7.89, 114.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 139 + HD22 ASN 139 OK 100 100 - 100 Peak 7808 from nnoeabs.peaks (4.65, 7.89, 114.43 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: * HA ASN 139 + HD22 ASN 139 OK 99 100 100 99 3.2-4.1 7802/1.7=70, 4.5=62...(16) HG1 THR 110 - HD22 ASN 139 far 5 99 5 - 4.3-10.1 HA GLN 111 - HD22 ASN 139 far 0 99 0 - 9.6-14.1 Violated in 10 structures by 0.05 A. Peak 7809 from nnoeabs.peaks (2.82, 7.89, 114.43 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HD22 ASN 139 OK 98 100 100 98 2.2-3.6 3.5=90, 3.0/7808=46...(12) HB3 ASN 139 + HD22 ASN 139 OK 83 85 100 98 2.1-3.5 3.5=90, 3.0/7808=46...(10) HE3 LYS 114 - HD22 ASN 139 far 5 100 5 - 4.4-16.3 Violated in 0 structures by 0.00 A. Peak 7810 from nnoeabs.peaks (2.80, 7.89, 114.43 ppm; 3.33 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ASN 139 + HD22 ASN 139 OK 96 100 100 96 2.1-3.5 3.5=82, 3.0/7808=43...(11) HB2 ASN 139 + HD22 ASN 139 OK 82 85 100 96 2.2-3.6 3.5=82, 3.0/7808=43...(11) HE3 LYS 114 - HD22 ASN 139 far 5 90 5 - 4.4-16.3 HB3 ASN 84 - HD22 ASN 139 far 4 76 5 - 4.5-12.0 HG3 GLN 111 - HD22 ASN 139 far 0 73 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 7811 from nnoeabs.peaks (6.95, 7.89, 114.43 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 139 + HD22 ASN 139 OK 100 100 100 100 1.7-1.7 1.7=100 QD TYR 112 - HD22 ASN 139 far 0 85 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 7812 from nnoeabs.peaks (7.99, 7.99, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 140 + H ARG 140 OK 100 100 - 100 Peak 7813 from nnoeabs.peaks (3.71, 7.99, 120.42 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + H ARG 140 OK 100 100 100 100 3.9-4.2 7787/3.1=85, 3.2/9738=80...(15) HA THR 107 - H ARG 140 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 7814 from nnoeabs.peaks (4.46, 7.99, 120.42 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + H ARG 140 OK 100 100 100 100 3.1-3.3 4712/7824=53...(17) HA ASN 84 - H ARG 140 far 0 60 0 - 7.2-13.7 Violated in 0 structures by 0.00 A. Peak 7815 from nnoeabs.peaks (8.14, 7.99, 120.42 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H SER 138 + H ARG 140 OK 100 100 100 100 3.9-4.2 7790/3.1=100...(18) H TYR 115 - H ARG 140 far 0 76 0 - 9.1-15.2 H THR 107 - H ARG 140 far 0 99 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 7816 from nnoeabs.peaks (4.26, 7.99, 120.42 ppm; 3.84 A): 3 out of 7 assignments used, quality = 1.00: * HA SER 138 + H ARG 140 OK 98 100 100 98 4.3-4.8 10472/7814=41...(19) HA ARG 140 + H ARG 140 OK 96 96 100 100 2.8-2.9 2.9=100 HA ARG 141 + H ARG 140 OK 61 65 100 94 5.0-5.3 3.6/10509=42...(17) HA GLU 142 - H ARG 140 far 0 90 0 - 5.6-7.5 HA ALA 135 - H ARG 140 far 0 100 0 - 6.1-7.4 HA2 GLY 50 - H ARG 140 far 0 100 0 - 8.5-19.2 HA ARG 49 - H ARG 140 far 0 99 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 7817 from nnoeabs.peaks (7.93, 7.99, 120.42 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 139 + H ARG 140 OK 100 100 100 100 2.3-2.4 3.1=100 H ILE 83 - H ARG 140 far 0 65 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 7818 from nnoeabs.peaks (4.65, 7.99, 120.42 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 139 + H ARG 140 OK 99 100 100 99 3.5-3.5 3.6=78, 10370/2.9=31...(22) HG1 THR 110 - H ARG 140 far 0 99 0 - 5.3-8.2 Violated in 20 structures by 0.19 A. Peak 7819 from nnoeabs.peaks (2.82, 7.99, 120.42 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + H ARG 140 OK 100 100 100 100 2.6-3.9 3.0/7818=59, 4.6=46...(24) HB3 ASN 139 + H ARG 140 OK 84 85 100 99 2.7-4.2 3.0/7818=59, 4.6=46...(22) HE3 LYS 114 - H ARG 140 far 0 100 0 - 5.8-15.2 Violated in 0 structures by 0.00 A. Peak 7820 from nnoeabs.peaks (2.80, 7.99, 120.42 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 139 + H ARG 140 OK 100 100 100 100 2.7-4.2 3.0/7818=62, 4.6=50...(23) HB2 ASN 139 + H ARG 140 OK 84 85 100 99 2.6-3.9 3.0/7818=62, 4.6=50...(21) HE3 LYS 114 - H ARG 140 far 0 90 0 - 5.8-15.2 HB3 ASN 84 - H ARG 140 far 0 76 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 7822 from nnoeabs.peaks (7.89, 7.99, 120.42 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 139 + H ARG 140 OK 100 100 100 100 3.0-4.6 7808/7818=90, ~10491=59...(14) H ILE 83 - H ARG 140 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 7823 from nnoeabs.peaks (4.28, 7.99, 120.42 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 140 + H ARG 140 OK 100 100 100 100 2.8-2.9 2.9=100 HA SER 138 + H ARG 140 OK 79 96 95 87 4.3-4.8 10472/7814=24...(17) HA GLU 142 - H ARG 140 far 0 63 0 - 5.6-7.5 HA ALA 135 - H ARG 140 far 0 92 0 - 6.1-7.4 HA2 GLY 50 - H ARG 140 far 0 93 0 - 8.5-19.2 HA ARG 49 - H ARG 140 far 0 100 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 7824 from nnoeabs.peaks (1.93, 7.99, 120.42 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 140 OK 100 100 100 100 2.5-3.6 4713=58, 4705/2.9=49...(53) HB ILE 136 - H ARG 140 far 0 92 0 - 4.6-5.6 HG13 ILE 83 - H ARG 140 far 0 95 0 - 7.4-11.0 HB2 LYS 86 - H ARG 140 far 0 97 0 - 9.8-16.3 Violated in 2 structures by 0.06 A. Peak 7825 from nnoeabs.peaks (1.89, 7.99, 120.42 ppm; 2.88 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 140 + H ARG 140 OK 100 100 100 100 2.6-3.6 1.8/4713=48, 4706/2.9=46...(51) HB3 ARG 141 + H ARG 140 OK 30 100 35 86 4.1-4.8 4723=24, 7852/10509=22...(23) HB ILE 136 - H ARG 140 far 0 83 0 - 4.6-5.6 HB2 ARG 144 - H ARG 140 far 0 83 0 - 6.1-10.7 HG13 ILE 83 - H ARG 140 far 0 78 0 - 7.4-11.0 HB2 LYS 86 - H ARG 140 far 0 73 0 - 9.8-16.3 Violated in 18 structures by 0.51 A. Peak 7826 from nnoeabs.peaks (1.65, 7.99, 120.42 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 140 OK 100 100 100 100 2.4-3.1 1.8/7827=76, 4732=76...(46) HB2 ARG 145 - H ARG 140 far 9 93 10 - 3.8-12.4 HG3 ARG 141 - H ARG 140 far 3 63 5 - 4.5-7.0 HG13 ILE 136 - H ARG 140 far 0 100 0 - 5.8-6.9 HB2 LYS 114 - H ARG 140 far 0 100 0 - 7.0-14.9 Violated in 0 structures by 0.00 A. Peak 7827 from nnoeabs.peaks (1.74, 7.99, 120.42 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 140 + H ARG 140 OK 100 100 100 100 2.1-3.0 1.8/7826=64, 4741=63...(47) HB3 ARG 144 - H ARG 140 far 5 97 5 - 4.4-9.5 HB3 ARG 109 - H ARG 140 far 0 87 0 - 6.1-11.2 HB ILE 83 - H ARG 140 far 0 95 0 - 7.4-11.6 HB2 ARG 49 - H ARG 140 far 0 100 0 - 8.3-18.1 Violated in 0 structures by 0.00 A. Peak 7828 from nnoeabs.peaks (3.22, 7.99, 120.42 ppm; 4.57 A): 3 out of 5 assignments used, quality = 1.00: * HD2 ARG 140 + H ARG 140 OK 100 100 100 100 4.3-5.0 2.9/7827=88, 3.4/7824=85...(48) HD3 ARG 140 + H ARG 140 OK 99 99 100 100 4.2-4.9 2.9/7827=88, 3.4/7824=85...(49) HD2 ARG 141 + H ARG 140 OK 22 81 30 91 4.4-7.7 3.5/4723=34, ~7843=27...(16) HD3 ARG 141 - H ARG 140 poor 18 89 20 - 4.6-7.8 HB3 TYR 117 - H ARG 140 far 0 100 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 7829 from nnoeabs.peaks (3.22, 7.99, 120.42 ppm; 4.57 A): 3 out of 6 assignments used, quality = 1.00: * HD3 ARG 140 + H ARG 140 OK 100 100 100 100 4.2-4.9 2.9/7827=88, 3.4/7824=85...(49) HD2 ARG 140 + H ARG 140 OK 99 99 100 100 4.3-5.0 2.9/7827=88, 3.4/7824=85...(48) HD2 ARG 141 + H ARG 140 OK 26 93 30 92 4.4-7.7 3.5/4723=34, ~7843=27...(17) HD3 ARG 141 - H ARG 140 poor 19 97 20 - 4.6-7.8 HD3 ARG 144 - H ARG 140 far 7 65 10 - 5.8-12.4 HB3 TYR 117 - H ARG 140 far 0 100 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 7830 from nnoeabs.peaks (8.20, 7.99, 120.42 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 141 + H ARG 140 OK 100 100 100 100 2.3-2.7 3.2=100 H GLU 142 + H ARG 140 OK 61 98 85 73 3.9-5.0 10509=41, 7852/4723=18...(9) H ILE 136 - H ARG 140 far 0 90 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 7831 from nnoeabs.peaks (8.20, 8.20, 121.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 141 + H ARG 141 OK 100 100 - 100 Peak 7832 from nnoeabs.peaks (7.99, 8.20, 121.17 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 140 + H ARG 141 OK 100 100 100 100 2.3-2.7 3.2=100 H ARG 145 - H ARG 141 far 0 93 0 - 5.4-10.4 H THR 51 - H ARG 141 far 0 83 0 - 9.0-19.2 Violated in 0 structures by 0.00 A. Peak 7833 from nnoeabs.peaks (4.28, 8.20, 121.17 ppm; 3.13 A): 2 out of 5 assignments used, quality = 0.99: * HA ARG 140 + H ARG 141 OK 96 100 100 96 3.4-3.5 3.6=67, 4705/7834=38...(16) HA SER 138 + H ARG 141 OK 78 96 100 82 3.6-4.0 10469/7841=33...(11) HA GLU 142 - H ARG 141 far 6 63 10 - 4.6-5.5 HA ALA 135 - H ARG 141 far 0 92 0 - 7.6-9.1 HA2 GLY 50 - H ARG 141 far 0 93 0 - 8.4-20.6 Violated in 19 structures by 0.08 A. Peak 7834 from nnoeabs.peaks (1.93, 8.20, 121.17 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 141 OK 100 100 100 100 2.8-4.0 7824/3.2=71, 4705/3.6=67...(25) HB ILE 136 - H ARG 141 far 0 92 0 - 7.0-7.9 HG13 ILE 83 - H ARG 141 far 0 95 0 - 9.9-13.3 Violated in 1 structures by 0.01 A. Peak 7835 from nnoeabs.peaks (1.89, 8.20, 121.17 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: HB3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-2.5 1.8/7841=81, 4771/2.9=71...(23) * HB3 ARG 140 + H ARG 141 OK 100 100 100 100 2.8-4.2 4706/3.6=56, 7825/3.2=49...(22) HB2 ARG 144 - H ARG 141 far 0 83 0 - 6.8-10.8 HB ILE 136 - H ARG 141 far 0 83 0 - 7.0-7.9 HG13 ILE 83 - H ARG 141 far 0 78 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 7836 from nnoeabs.peaks (1.65, 8.20, 121.17 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 141 OK 100 100 100 100 4.2-4.8 1.8/7837=77, 7826/3.2=75...(23) HG3 ARG 141 + H ARG 141 OK 63 63 100 100 2.7-4.7 2.8/7841=84, 4.9=69...(27) HB2 ARG 145 - H ARG 141 far 0 93 0 - 6.0-11.9 HG13 ILE 136 - H ARG 141 far 0 100 0 - 8.4-9.1 HB2 LYS 114 - H ARG 141 far 0 100 0 - 9.0-16.7 Violated in 0 structures by 0.00 A. Peak 7837 from nnoeabs.peaks (1.74, 8.20, 121.17 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 140 + H ARG 141 OK 100 100 100 100 4.2-4.8 7827/3.2=78, 4708/3.6=74...(22) HB3 ARG 144 - H ARG 141 poor 19 97 20 - 5.6-9.9 HB3 ARG 109 - H ARG 141 far 0 87 0 - 8.6-13.4 HB2 ARG 49 - H ARG 141 far 0 100 0 - 9.4-19.7 HB ILE 83 - H ARG 141 far 0 95 0 - 9.5-13.9 Violated in 15 structures by 0.15 A. Peak 7840 from nnoeabs.peaks (4.24, 8.20, 121.17 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 141 + H ARG 141 OK 100 100 100 100 2.8-2.9 2.9=100 HA SER 138 + H ARG 141 OK 48 65 100 74 3.6-4.0 10469/7841=24...(12) HA GLU 142 - H ARG 141 far 14 97 15 - 4.6-5.5 HA ALA 135 - H ARG 141 far 0 73 0 - 7.6-9.1 HA ALA 134 - H ARG 141 far 0 63 0 - 8.2-9.0 HA2 GLY 50 - H ARG 141 far 0 71 0 - 8.4-20.6 Violated in 0 structures by 0.00 A. Peak 7841 from nnoeabs.peaks (1.82, 8.20, 121.17 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ARG 141 + H ARG 141 OK 99 100 100 99 2.7-3.6 4.0=52, ~4771=31...(25) HD3 LYS 86 - H ARG 141 far 0 76 0 - 9.0-15.5 Violated in 10 structures by 0.11 A. Peak 7842 from nnoeabs.peaks (1.89, 8.20, 121.17 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 141 + H ARG 141 OK 100 100 100 100 2.1-2.5 1.8/7841=81, 4771/2.9=71...(23) HB3 ARG 140 + H ARG 141 OK 99 100 100 100 2.8-4.2 4706/3.6=56, 7825/3.2=48...(22) HB2 ARG 144 - H ARG 141 far 0 90 0 - 6.8-10.8 HB ILE 136 - H ARG 141 far 0 73 0 - 7.0-7.9 HG13 ILE 83 - H ARG 141 far 0 68 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 7843 from nnoeabs.peaks (1.61, 8.20, 121.17 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + H ARG 141 OK 100 100 100 100 3.3-4.5 2.8/7841=84, 4.9=68...(27) HG3 ARG 144 - H ARG 141 poor 13 97 55 24 4.4-9.5 4795=6, 9753/7864=5...(7) HG2 ARG 144 - H ARG 141 poor 9 100 40 24 4.5-9.2 4795=5, 9753/7864=5...(8) HG3 ARG 109 - H ARG 141 far 0 63 0 - 8.0-10.9 Violated in 6 structures by 0.02 A. Peak 7844 from nnoeabs.peaks (1.68, 8.20, 121.17 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 141 + H ARG 141 OK 100 100 100 100 2.7-4.7 2.8/7841=71, 4773/2.9=54...(25) HG2 ARG 140 + H ARG 141 OK 62 63 100 100 4.2-4.8 1.8/7837=61, 2.9/7834=57...(23) HB2 ARG 145 - H ARG 141 far 0 93 0 - 6.0-11.9 HG13 ILE 136 - H ARG 141 far 0 60 0 - 8.4-9.1 HD2 LYS 86 - H ARG 141 far 0 87 0 - 9.3-15.8 Violated in 5 structures by 0.05 A. Peak 7845 from nnoeabs.peaks (3.20, 8.20, 121.17 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 141 + H ARG 141 OK 100 100 100 100 2.8-5.3 3.5/7841=94, 6.0=74...(22) HD3 ARG 141 + H ARG 141 OK 100 100 100 100 3.3-5.4 3.5/7841=94, 6.0=74...(24) HD3 ARG 140 + H ARG 141 OK 93 93 100 100 5.8-6.6 3.4/7834=88, 2.9/7837=87...(19) HD2 ARG 140 + H ARG 141 OK 81 81 100 100 5.6-6.6 3.4/7834=88, 2.9/7837=87...(22) HD2 ARG 144 - H ARG 141 lone 7 87 40 20 5.9-11.3 3.0/7843=9, 3.0/7843=7...(4) HD3 ARG 144 - H ARG 141 lone 5 95 25 20 4.2-11.4 3.0/7843=9, 3.0/7843=7...(4) Violated in 0 structures by 0.00 A. Peak 7846 from nnoeabs.peaks (3.21, 8.20, 121.17 ppm; 5.46 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 141 + H ARG 141 OK 100 100 100 100 3.3-5.4 3.5/7841=94, 6.0=74...(24) HD2 ARG 141 + H ARG 141 OK 100 100 100 100 2.8-5.3 3.5/7841=94, 6.0=74...(22) HD3 ARG 140 + H ARG 141 OK 97 97 100 100 5.8-6.6 3.4/7834=88, 2.9/7837=87...(19) HD2 ARG 140 + H ARG 141 OK 89 89 100 100 5.6-6.6 3.4/7834=88, 2.9/7837=87...(22) HD2 ARG 144 - H ARG 141 lone 6 78 40 20 5.9-11.3 3.0/7843=9, 3.0/7843=7...(4) HD3 ARG 144 - H ARG 141 lone 4 89 25 20 4.2-11.4 3.0/7843=9, 3.0/7843=7...(4) Violated in 0 structures by 0.00 A. Peak 7847 from nnoeabs.peaks (8.19, 8.20, 121.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: H ARG 141 + H ARG 141 OK 98 98 - 100 Reference assignment not found: H GLU 142 - H ARG 141 Peak 7848 from nnoeabs.peaks (8.19, 8.19, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 142 + H GLU 142 OK 100 100 - 100 Peak 7849 from nnoeabs.peaks (8.20, 8.19, 120.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: H GLU 142 + H GLU 142 OK 98 98 - 100 Reference assignment not found: H ARG 141 - H GLU 142 Peak 7850 from nnoeabs.peaks (4.24, 8.19, 120.42 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 141 + H GLU 142 OK 97 100 100 97 3.4-3.6 3.6=76, 4771/7852=49...(13) HA GLU 142 + H GLU 142 OK 97 97 100 100 2.3-2.9 2.9=100 HA SER 138 - H GLU 142 poor 14 65 45 48 3.6-6.1 9717/7852=20...(6) HA2 GLY 50 - H GLU 142 far 0 71 0 - 8.4-22.8 HA ALA 135 - H GLU 142 far 0 73 0 - 8.8-11.1 HA ALA 134 - H GLU 142 far 0 63 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 7851 from nnoeabs.peaks (1.82, 8.19, 120.42 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 141 + H GLU 142 OK 100 100 100 100 2.1-4.4 1.8/7852=83, 4.4=68...(23) HD3 LYS 86 - H GLU 142 far 0 76 0 - 8.1-16.1 Violated in 7 structures by 0.08 A. Peak 7852 from nnoeabs.peaks (1.89, 8.19, 120.42 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ARG 141 + H GLU 142 OK 99 100 100 99 2.0-3.5 1.8/7851=63, 4771/3.6=58...(22) HB3 ARG 140 - H GLU 142 far 5 100 5 - 4.8-6.8 HB2 ARG 144 - H GLU 142 far 0 90 0 - 6.5-9.3 HB ILE 136 - H GLU 142 far 0 73 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 7853 from nnoeabs.peaks (1.61, 8.19, 120.42 ppm; 5.40 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + H GLU 142 OK 100 100 100 100 2.3-5.3 2.8/7852=97, 1.8/7854=96...(27) HG2 ARG 144 + H GLU 142 OK 36 100 85 43 4.7-8.3 9753/4.6=22, 4803=11...(6) HG3 ARG 144 + H GLU 142 OK 34 97 80 43 3.6-9.0 9753/4.6=22, 1.8/4803=10...(6) HG3 ARG 109 - H GLU 142 far 0 63 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 7854 from nnoeabs.peaks (1.68, 8.19, 120.42 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 141 + H GLU 142 OK 100 100 100 100 2.4-5.1 2.8/7852=84, 2.8/7851=78...(26) HG2 ARG 140 - H GLU 142 far 9 63 15 - 5.8-7.3 HB2 ARG 145 - H GLU 142 far 0 93 0 - 6.7-11.8 HD2 LYS 86 - H GLU 142 far 0 87 0 - 9.1-16.6 HG13 ILE 136 - H GLU 142 far 0 60 0 - 9.2-11.7 Violated in 7 structures by 0.10 A. Peak 7857 from nnoeabs.peaks (4.25, 8.19, 120.42 ppm; 2.96 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 142 + H GLU 142 OK 100 100 100 100 2.3-2.9 2.9=100 HA ARG 141 + H GLU 142 OK 86 97 100 90 3.4-3.6 3.6=57, 3.0/7852=38...(9) HA SER 138 - H GLU 142 poor 18 90 35 58 3.6-6.1 9717/7852=26...(6) HA ARG 140 - H GLU 142 poor 15 63 50 49 3.6-5.8 2.9/10509=27...(6) HA2 GLY 50 - H GLU 142 far 0 93 0 - 8.4-22.8 HA ALA 135 - H GLU 142 far 0 95 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 7858 from nnoeabs.peaks (1.98, 8.19, 120.42 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.99: * HB2 GLU 142 + H GLU 142 OK 99 100 100 99 2.1-3.7 1.8/7859=57, 4838=57...(16) QE MET 113 - H GLU 142 far 0 99 0 - 9.2-13.4 Violated in 6 structures by 0.21 A. Peak 7859 from nnoeabs.peaks (2.10, 8.19, 120.42 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLU 142 OK 100 100 100 100 2.2-4.0 1.8/7858=78, 4834/2.9=60...(14) Violated in 17 structures by 0.27 A. Peak 7860 from nnoeabs.peaks (2.32, 8.19, 120.42 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLU 142 OK 100 100 100 100 3.0-4.4 1.8/7861=70, 3.0/7858=66...(14) Violated in 14 structures by 0.17 A. Peak 7861 from nnoeabs.peaks (2.27, 8.19, 120.42 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLU 142 OK 100 100 100 100 2.5-4.0 1.8/7860=76...(15) Violated in 3 structures by 0.03 A. Peak 7862 from nnoeabs.peaks (8.27, 8.19, 120.42 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + H GLU 142 OK 100 100 100 100 2.6-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 7863 from nnoeabs.peaks (8.27, 8.27, 109.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 143 + H GLY 143 OK 100 100 - 100 Peak 7864 from nnoeabs.peaks (8.19, 8.27, 109.14 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 142 + H GLY 143 OK 100 100 100 100 2.6-4.5 4.6=100 H ARG 141 + H GLY 143 OK 73 98 95 78 3.2-7.0 4.0/9752=24, 2.9/4837=23...(13) Violated in 0 structures by 0.00 A. Peak 7865 from nnoeabs.peaks (4.25, 8.27, 109.14 ppm; 2.91 A): 2 out of 5 assignments used, quality = 0.95: * HA GLU 142 + H GLY 143 OK 94 100 100 94 2.2-3.5 3.6=54, 10518/7870=35...(10) HA ARG 141 + H GLY 143 OK 24 97 60 42 3.4-6.9 4837=13, 7850/4.6=10...(8) HA ARG 140 - H GLY 143 lone 4 63 60 10 3.3-7.7 3.6/7864=6, 4711/4.6=3 HA SER 138 - H GLY 143 far 0 90 0 - 5.4-10.3 HA2 GLY 50 - H GLY 143 far 0 93 0 - 9.7-26.4 Violated in 12 structures by 0.14 A. Peak 7866 from nnoeabs.peaks (1.98, 8.27, 109.14 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 142 + H GLY 143 OK 100 100 100 100 3.3-4.4 1.8/7867=74, 4833/3.6=69...(14) HG3 PRO 52 - H GLY 143 far 0 89 0 - 10.0-26.8 Violated in 4 structures by 0.07 A. Peak 7867 from nnoeabs.peaks (2.10, 8.27, 109.14 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLY 143 OK 100 100 100 100 1.7-4.1 1.8/7866=77, 4834/3.6=72...(14) Violated in 3 structures by 0.01 A. Peak 7868 from nnoeabs.peaks (2.32, 8.27, 109.14 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLY 143 OK 100 100 100 100 3.0-5.2 4.9=100 Violated in 0 structures by 0.00 A. Peak 7869 from nnoeabs.peaks (2.27, 8.27, 109.14 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLY 143 OK 100 100 100 100 3.4-5.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 7870 from nnoeabs.peaks (3.93, 8.27, 109.14 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: * HA2 GLY 143 + H GLY 143 OK 99 100 100 99 2.6-3.0 3.0=97, 10518/3.6=29...(6) HA PHE 106 - H GLY 143 far 0 71 0 - 8.5-16.1 HB3 SER 103 - H GLY 143 far 0 60 0 - 9.2-18.7 Violated in 11 structures by 0.01 A. Peak 7871 from nnoeabs.peaks (3.97, 8.27, 109.14 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * HA3 GLY 143 + H GLY 143 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 SER 138 - H GLY 143 far 0 71 0 - 5.6-10.7 HB3 SER 138 - H GLY 143 far 0 71 0 - 7.1-11.7 HA PHE 106 - H GLY 143 far 0 93 0 - 8.5-16.1 HB3 SER 103 - H GLY 143 far 0 97 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 7872 from nnoeabs.peaks (8.03, 8.27, 109.14 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 144 + H GLY 143 OK 97 100 100 97 1.7-4.3 7874=68, 7875/7870=64...(10) H ARG 145 - H GLY 143 poor 12 76 30 52 4.0-6.8 4.6/7874=25, 4.3/9752=13...(6) Violated in 4 structures by 0.08 A. Peak 7873 from nnoeabs.peaks (8.03, 8.03, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 144 + H ARG 144 OK 100 100 - 100 H ILE 58 + H ILE 58 OK 97 97 - 100 Peak 7874 from nnoeabs.peaks (8.27, 8.03, 120.80 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.98: * H GLY 143 + H ARG 144 OK 97 100 100 97 1.7-4.3 7872=76, 7870/7875=58...(11) H LEU 64 + H ILE 58 OK 46 76 95 64 3.5-5.2 11448/3.0=30...(5) H GLN 25 - H ILE 58 far 0 97 0 - 6.7-17.1 H THR 102 - H ILE 58 far 0 66 0 - 8.2-14.3 H ALA 105 - H ILE 58 far 0 89 0 - 9.9-15.5 Violated in 4 structures by 0.07 A. Peak 7875 from nnoeabs.peaks (3.93, 8.03, 120.80 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.98: * HA2 GLY 143 + H ARG 144 OK 98 100 100 98 2.1-3.6 3.5=82, 7870/7872=41...(11) HA ALA 60 - H ILE 58 far 0 71 0 - 7.3-8.9 HB3 SER 103 - H ARG 144 far 0 60 0 - 7.3-18.6 HA PHE 106 - H ARG 144 far 0 71 0 - 7.4-16.6 HA TYR 112 - H ILE 58 far 0 74 0 - 7.4-13.0 HA LYS 86 - H ARG 144 far 0 100 0 - 8.9-22.2 HB3 SER 103 - H ILE 58 far 0 56 0 - 9.3-17.7 HA PHE 106 - H ILE 58 far 0 66 0 - 9.9-15.9 Violated in 5 structures by 0.05 A. Peak 7876 from nnoeabs.peaks (3.97, 8.03, 120.80 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: * HA3 GLY 143 + H ARG 144 OK 100 100 100 100 2.1-3.6 3.5=100 HB2 SER 138 - H ARG 144 far 4 71 5 - 4.6-12.3 HB3 SER 138 - H ARG 144 far 0 71 0 - 6.1-12.5 HA ALA 60 - H ILE 58 far 0 86 0 - 7.3-8.9 HB3 SER 103 - H ARG 144 far 0 97 0 - 7.3-18.6 HA PHE 106 - H ARG 144 far 0 93 0 - 7.4-16.6 HA LYS 114 - H ARG 144 far 0 68 0 - 8.6-20.5 HB3 SER 103 - H ILE 58 far 0 94 0 - 9.3-17.7 HA PHE 106 - H ILE 58 far 0 89 0 - 9.9-15.9 Violated in 2 structures by 0.00 A. Peak 7877 from nnoeabs.peaks (4.36, 8.03, 120.80 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 144 + H ARG 144 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 96 - H ILE 58 far 0 87 0 - 5.3-15.8 HB THR 18 - H ILE 58 far 0 74 0 - 5.7-20.1 HB THR 51 - H ARG 144 far 0 100 0 - 7.8-21.0 HA ASP 65 - H ILE 58 far 0 96 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 7878 from nnoeabs.peaks (1.87, 8.03, 120.80 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 144 + H ARG 144 OK 100 100 100 100 3.3-3.9 4876/3.0=62, 1.8/7879=53...(21) HB3 ARG 140 - H ARG 144 far 4 83 5 - 4.6-10.2 HB3 GLN 111 - H ILE 58 far 3 64 5 - 4.6-9.0 HB3 ARG 141 - H ARG 144 far 0 90 0 - 5.4-9.5 HB2 LYS 24 - H ILE 58 far 0 59 0 - 7.0-16.4 HB ILE 101 - H ILE 58 far 0 56 0 - 7.5-12.3 HB3 GLU 28 - H ILE 58 far 0 87 0 - 8.8-17.1 HG LEU 69 - H ILE 58 far 0 92 0 - 9.7-13.9 Violated in 19 structures by 0.37 A. Peak 7879 from nnoeabs.peaks (1.73, 8.03, 120.80 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.99: * HB3 ARG 144 + H ARG 144 OK 99 100 100 99 2.5-3.4 1.8/7878=60, 4877/3.0=48...(19) HB ILE 58 + H ILE 58 OK 46 56 100 82 2.2-3.2 3.9=44, 3.2/1585=23...(11) HB2 PRO 12 - H ILE 58 far 0 53 0 - 4.6-15.0 HG3 ARG 140 - H ARG 144 far 0 97 0 - 6.0-10.1 HG LEU 66 - H ILE 58 far 0 96 0 - 6.4-11.8 HD2 LYS 86 - H ARG 144 far 0 60 0 - 7.1-20.8 HB3 ARG 109 - H ARG 144 far 0 99 0 - 8.6-16.8 HB3 LEU 95 - H ILE 58 far 0 61 0 - 8.7-15.6 HB3 ARG 109 - H ILE 58 far 0 95 0 - 8.9-15.7 HG LEU 95 - H ILE 58 far 0 56 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 7880 from nnoeabs.peaks (1.60, 8.03, 120.80 ppm; 3.46 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 144 + H ARG 144 OK 100 100 100 100 1.6-2.9 3.0/7878=57, 3.0/7879=42...(29) HG3 ARG 144 + H ARG 144 OK 93 93 100 100 2.0-3.5 3.0/7878=57, 3.0/7879=42...(29) HB3 LEU 64 - H ILE 58 far 9 89 10 - 4.9-7.6 HG2 ARG 141 - H ARG 144 far 0 100 0 - 6.0-9.8 HB2 LEU 97 - H ILE 58 far 0 98 0 - 6.3-12.9 HD2 LYS 61 - H ILE 58 far 0 95 0 - 6.8-12.0 HG LEU 108 - H ILE 58 far 0 97 0 - 7.3-13.9 HD2 LYS 24 - H ILE 58 far 0 64 0 - 7.5-18.9 HG3 ARG 109 - H ARG 144 far 0 73 0 - 7.6-14.3 HD3 LYS 61 - H ILE 58 far 0 95 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 7881 from nnoeabs.peaks (1.62, 8.03, 120.80 ppm; 3.47 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 144 + H ARG 144 OK 100 100 100 100 2.0-3.5 3.0/7878=58, 3.0/7879=43...(29) HG2 ARG 144 + H ARG 144 OK 93 93 100 100 1.6-2.9 3.0/7878=58, 3.0/7879=43...(29) HB3 LEU 64 - H ILE 58 far 10 98 10 - 4.9-7.6 HG2 ARG 141 - H ARG 144 far 0 97 0 - 6.0-9.8 HB2 LEU 97 - H ILE 58 far 0 93 0 - 6.3-12.9 HD2 LYS 61 - H ILE 58 far 0 71 0 - 6.8-12.0 HG LEU 108 - H ILE 58 far 0 95 0 - 7.3-13.9 HD2 LYS 24 - H ILE 58 far 0 92 0 - 7.5-18.9 HD3 LYS 61 - H ILE 58 far 0 71 0 - 8.0-12.6 HB3 LEU 26 - H ILE 58 far 0 80 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 7882 from nnoeabs.peaks (3.18, 8.03, 120.80 ppm; 5.54 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 144 + H ARG 144 OK 100 100 100 100 1.9-5.3 4.0/7878=90, 6.1=75...(22) HD3 ARG 144 + H ARG 144 OK 100 100 100 100 3.3-5.1 4.0/7878=90, 6.1=75...(22) HD3 ARG 55 - H ILE 58 far 15 98 15 - 4.6-10.5 HD2 ARG 141 - H ARG 144 far 4 87 5 - 6.8-11.2 HD2 ARG 55 - H ILE 58 lone 0 98 30 1 4.3-11.1 HD3 ARG 141 - H ARG 144 far 0 78 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 7883 from nnoeabs.peaks (3.19, 8.03, 120.80 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 144 + H ARG 144 OK 100 100 100 100 3.3-5.1 4.0/7878=90, 6.1=75...(22) HD2 ARG 144 + H ARG 144 OK 100 100 100 100 1.9-5.3 4.0/7878=90, 6.1=75...(22) HD3 ARG 140 - H ARG 144 poor 16 65 25 - 5.4-12.0 HD3 ARG 55 - H ILE 58 far 15 98 15 - 4.6-10.5 HD2 ARG 141 - H ARG 144 far 5 95 5 - 6.8-11.2 HD2 ARG 55 - H ILE 58 lone 0 95 30 1 4.3-11.1 HD3 ARG 141 - H ARG 144 far 0 89 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 7884 from nnoeabs.peaks (8.01, 8.03, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: H ARG 144 + H ARG 144 OK 76 76 - 100 H ILE 58 + H ILE 58 OK 61 61 - 100 Reference assignment not found: H ARG 145 - H ARG 144 Peak 7885 from nnoeabs.peaks (8.01, 8.01, 127.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 145 + H ARG 145 OK 100 100 - 100 Peak 7886 from nnoeabs.peaks (8.03, 8.01, 127.41 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: H ARG 145 + H ARG 145 OK 76 76 - 100 Reference assignment not found: H ARG 144 - H ARG 145 Peak 7887 from nnoeabs.peaks (4.36, 8.01, 127.41 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.84: * HA ARG 144 + H ARG 145 OK 84 100 100 84 3.5-3.6 4882=42, 4876/7888=37...(9) HB THR 51 - H ARG 145 far 0 100 0 - 8.6-21.7 Violated in 20 structures by 1.06 A. Peak 7888 from nnoeabs.peaks (1.87, 8.01, 127.41 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.93: * HB2 ARG 144 + H ARG 145 OK 93 100 100 93 2.2-3.4 4876/7887=58...(10) HB3 ARG 140 - H ARG 145 far 8 83 10 - 3.4-11.4 HB3 ARG 141 - H ARG 145 far 0 90 0 - 6.8-11.8 Violated in 17 structures by 0.28 A. Peak 7889 from nnoeabs.peaks (1.73, 8.01, 127.41 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 144 + H ARG 145 OK 100 100 100 100 1.7-3.9 1.8/7888=95...(14) HD2 LYS 86 - H ARG 145 far 3 60 5 - 4.9-21.3 HG3 ARG 140 - H ARG 145 far 0 97 0 - 5.4-11.0 HB3 ARG 109 - H ARG 145 far 0 99 0 - 6.6-17.4 HB ILE 83 - H ARG 145 far 0 76 0 - 9.1-18.9 Violated in 1 structures by 0.01 A. Peak 7890 from nnoeabs.peaks (1.60, 8.01, 127.41 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 144 + H ARG 145 OK 99 100 100 99 3.5-4.3 3.0/7888=84, 3.9/7887=72...(11) HG3 ARG 144 + H ARG 145 OK 93 93 100 99 3.4-4.2 3.0/7888=84, 3.9/7887=72...(11) HG3 ARG 109 - H ARG 145 far 0 73 0 - 5.8-15.3 HG2 ARG 141 - H ARG 145 far 0 100 0 - 7.8-12.5 HG LEU 108 - H ARG 145 far 0 100 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 7891 from nnoeabs.peaks (1.62, 8.01, 127.41 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + H ARG 145 OK 99 100 100 99 3.4-4.2 3.0/7888=83, 3.9/7887=71...(11) HG2 ARG 144 + H ARG 145 OK 93 93 100 99 3.5-4.3 3.0/7888=83, 3.9/7887=71...(11) HG2 ARG 141 - H ARG 145 far 0 97 0 - 7.8-12.5 HG LEU 108 - H ARG 145 far 0 98 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 7892 from nnoeabs.peaks (3.18, 8.01, 127.41 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + H ARG 145 OK 100 100 100 100 1.9-5.8 4.0/7888=100...(8) HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.2-5.9 4.0/7888=100...(8) HD3 ARG 141 - H ARG 145 far 0 78 0 - 8.5-13.7 HD2 ARG 141 - H ARG 145 far 0 87 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 7893 from nnoeabs.peaks (3.19, 8.01, 127.41 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.2-5.9 4.0/7888=100...(8) HD2 ARG 144 + H ARG 145 OK 100 100 100 100 1.9-5.8 4.0/7888=100...(8) HD3 ARG 140 - H ARG 145 lone 1 65 50 3 4.2-12.8 HD3 ARG 141 - H ARG 145 far 0 89 0 - 8.5-13.7 HD2 ARG 141 - H ARG 145 far 0 95 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 7894 from nnoeabs.peaks (4.13, 8.01, 127.41 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + H ARG 145 OK 100 100 100 100 2.7-2.9 3.0=100 HB THR 110 - H ARG 145 far 0 85 0 - 6.4-15.2 Violated in 0 structures by 0.00 A. Peak 7895 from nnoeabs.peaks (1.67, 8.01, 127.41 ppm; 2.90 A): 1 out of 6 assignments used, quality = 0.98: * HB2 ARG 145 + H ARG 145 OK 98 100 100 98 2.1-3.4 1.8/7896=56, 4939/3.0=47...(22) HG2 ARG 140 - H ARG 145 far 14 93 15 - 3.7-10.8 HB2 LYS 114 - H ARG 145 far 0 87 0 - 6.6-20.0 HG13 ILE 136 - H ARG 145 far 0 92 0 - 6.6-16.0 HG3 ARG 141 - H ARG 145 far 0 93 0 - 7.4-12.1 HB2 PRO 57 - H ARG 145 far 0 85 0 - 8.5-22.6 Violated in 2 structures by 0.03 A. Peak 7896 from nnoeabs.peaks (1.79, 8.01, 127.41 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 145 + H ARG 145 OK 100 100 100 100 3.2-3.8 1.8/7895=80, 4953=72...(20) HD3 LYS 86 - H ARG 145 far 0 98 0 - 5.7-21.2 HB2 MET 11 - H ARG 145 far 0 73 0 - 7.5-39.0 HG2 PRO 57 - H ARG 145 far 0 99 0 - 8.4-21.2 Violated in 19 structures by 0.30 A. Peak 7897 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + H ARG 145 OK 100 100 100 100 2.5-4.8 2.9/7895=65, 2.9/7896=58...(23) HG3 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-4.3 2.9/7895=65, 2.9/7896=58...(23) HG2 ARG 109 - H ARG 145 far 0 99 0 - 5.2-15.9 HG3 ARG 109 - H ARG 145 far 0 97 0 - 5.8-15.3 Violated in 1 structures by 0.00 A. Peak 7898 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-4.3 2.9/7895=65, 2.9/7896=58...(23) HG2 ARG 145 + H ARG 145 OK 100 100 100 100 2.5-4.8 2.9/7895=65, 2.9/7896=58...(23) HG2 ARG 109 - H ARG 145 far 0 100 0 - 5.2-15.9 HG3 ARG 109 - H ARG 145 far 0 96 0 - 5.8-15.3 Violated in 1 structures by 0.00 A. Peak 7899 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.14 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-5.5 6.0=100 HD3 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-5.8 6.0=100 HD2 ARG 109 - H ARG 145 poor 20 100 20 - 5.9-15.7 HB3 PHE 106 - H ARG 145 poor 17 99 55 31 3.7-16.7 4952/7895=11...(5) HB3 HIS 10 - H ARG 145 far 5 90 5 - 7.6-41.9 HA ALA 105 - H ARG 145 far 0 99 0 - 8.4-21.7 Violated in 0 structures by 0.00 A. Peak 7900 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.16 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-5.8 6.0=100 HD2 ARG 145 + H ARG 145 OK 100 100 100 100 2.0-5.5 6.0=100 HD2 ARG 109 - H ARG 145 poor 20 100 20 - 5.9-15.7 HB3 PHE 106 - H ARG 145 poor 17 99 55 31 3.7-16.7 4952/7895=11...(5) HB3 HIS 10 - H ARG 145 far 4 89 5 - 7.6-41.9 HA ALA 105 - H ARG 145 far 0 99 0 - 8.4-21.7 Violated in 0 structures by 0.00 A. Peak 8033 from nnoeabs.peaks (3.73, 9.98, 128.55 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.39: * HA2 GLY 15 + HE1 TRP 17 OK 24 90 50 52 2.5-10.2 1.8/11246=19...(4) HA3 GLY 15 + HE1 TRP 17 OK 21 89 45 52 4.2-10.8 1.8/11246=19, ~10960=17...(4) QA GLY 2 - HE1 TRP 17 far 0 93 0 - 9.4-31.2 Violated in 14 structures by 1.15 A. Peak 8034 from nnoeabs.peaks (3.01, 9.98, 128.55 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.71: HB3 HIS 14 + HE1 TRP 17 OK 71 83 90 96 2.0-9.0 11247=66, 11248/2.8=66 HB3 ASP 65 - HE1 TRP 17 far 3 57 5 - 8.1-19.0 Violated in 7 structures by 0.36 A. Peak 8038 from nnoeabs.peaks (2.19, 9.98, 128.55 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.76: * HB3 PRO 12 + HE1 TRP 17 OK 76 76 100 100 2.6-5.2 1.8/8040=95, ~11048=52...(11) HB2 GLU 28 - HE1 TRP 17 poor 14 71 20 - 3.1-21.3 HB2 GLN 25 - HE1 TRP 17 far 10 65 15 - 5.8-16.1 HG2 GLU 28 - HE1 TRP 17 far 9 63 15 - 4.5-23.1 HB3 PRO 57 - HE1 TRP 17 far 0 97 0 - 9.2-16.5 Violated in 0 structures by 0.00 A. Peak 8039 from nnoeabs.peaks (1.95, 9.98, 128.55 ppm; 4.94 A): 2 out of 7 assignments used, quality = 0.86: * HG2 PRO 12 + HE1 TRP 17 OK 64 76 85 100 2.6-7.4 2.3/8040=83, 2.3/8038=67...(11) HG3 PRO 12 + HE1 TRP 17 OK 61 68 90 100 3.3-6.9 2.3/8040=83, 2.3/8038=67...(12) HB3 PRO 98 - HE1 TRP 17 far 10 100 10 - 4.6-14.1 HB3 MET 11 - HE1 TRP 17 far 9 94 10 - 4.8-10.7 HB2 LYS 61 - HE1 TRP 17 lone 7 99 70 10 2.0-13.8 1668/11247=5, 71/10950=3 HB ILE 56 - HE1 TRP 17 far 5 99 5 - 6.1-17.8 HB2 GLN 62 - HE1 TRP 17 lone 1 76 55 2 2.6-10.4 Violated in 10 structures by 0.24 A. Peak 8040 from nnoeabs.peaks (1.78, 9.98, 128.55 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.79: * HB2 PRO 12 + HE1 TRP 17 OK 79 80 100 98 2.4-5.6 1.8/8038=58, 10949=38...(10) HB3 LYS 24 - HE1 TRP 17 far 4 89 5 - 5.0-20.0 HB3 MET 59 - HE1 TRP 17 far 0 100 0 - 6.3-14.1 HB3 ARG 55 - HE1 TRP 17 far 0 99 0 - 7.2-20.7 HG LEU 95 - HE1 TRP 17 far 0 78 0 - 9.4-21.4 Violated in 11 structures by 0.32 A. Peak 8047 from nnoeabs.peaks (6.93, 7.82, 117.34 ppm; 4.40 A): 2 out of 8 assignments used, quality = 0.89: H LEU 29 + H TYR 27 OK 80 85 100 94 3.2-5.1 6115/3.1=60, ~10838=29...(19) H LEU 29 + H LEU 26 OK 47 56 95 87 3.7-6.0 10890/2.9=28...(17) QD PHE 23 - H TYR 27 poor 12 98 35 34 4.6-10.0 8238/9832=13...(6) QD PHE 23 - H LEU 26 poor 11 70 35 43 4.0-8.1 11192/4.8=16...(6) HE21 GLN 22 - H LEU 26 far 4 38 10 - 5.0-14.2 HE21 GLN 22 - H TYR 27 far 3 60 5 - 5.9-16.9 QD TYR 112 - H TYR 27 far 0 100 0 - 9.0-13.6 QD TYR 112 - H LEU 26 far 0 74 0 - 9.7-13.0 Violated in 2 structures by 0.01 A. Peak 8055 from nnoeabs.peaks (1.51, 7.70, 113.85 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.99: HB2 LEU 29 + H GLU 28 OK 97 97 100 100 4.1-5.8 6122/6115=78...(18) HB3 LEU 29 + H GLU 28 OK 65 65 100 100 3.4-6.2 4.0/6115=76...(19) HG2 LYS 34 - H GLU 28 far 0 92 0 - 6.5-13.9 HG3 PRO 57 - H GLU 28 far 0 100 0 - 8.1-12.5 Violated in 2 structures by 0.01 A. Peak 8056 from nnoeabs.peaks (0.93, 7.70, 113.85 ppm; 4.73 A): 5 out of 7 assignments used, quality = 1.00: QD2 LEU 29 + H GLU 28 OK 85 85 100 100 1.5-5.7 10834=75, 2.1/10833=63...(26) QG2 VAL 63 + H GLU 28 OK 75 99 80 94 3.4-7.5 9868/311=46, 8367/3.1=37...(16) QD1 LEU 29 + H GLU 28 OK 63 63 100 100 2.4-5.4 2.1/10834=74...(24) QG1 VAL 63 + H GLU 28 OK 45 65 90 76 3.5-6.7 ~8367=24, 9832/3.1=21...(16) HG3 ARG 35 + H GLU 28 OK 41 65 85 73 3.7-10.0 8045/3.6=25, ~6094=13...(15) HB2 LEU 64 - H GLU 28 far 0 92 0 - 8.9-11.2 QG2 ILE 91 - H GLU 28 far 0 99 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 8057 from nnoeabs.peaks (3.02, 6.91, 119.95 ppm; 5.12 A): 2 out of 7 assignments used, quality = 0.72: HB3 ASP 65 + H LEU 29 OK 59 89 85 79 3.2-7.8 8063/4.6=33...(12) HD3 ARG 35 + H LEU 29 OK 32 98 65 50 2.9-9.0 3.0/6126=20...(6) HB2 PHE 67 - H LEU 29 poor 17 89 40 49 2.3-9.4 8063/4.6=22...(6) HE2 LYS 34 - H LEU 29 poor 17 57 30 - 3.7-13.1 HE2 LYS 36 - H LEU 29 far 0 98 0 - 7.8-13.8 HE3 LYS 36 - H LEU 29 far 0 97 0 - 8.5-12.4 HB2 HIS 10 - H LEU 29 far 0 65 0 - 9.6-29.8 Violated in 6 structures by 0.22 A. Peak 8078 from nnoeabs.peaks (3.85, 7.31, 109.04 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HA MET 68 - H ASP 30 far 10 100 10 - 4.8-11.9 HA LYS 36 - H ASP 30 far 4 78 5 - 5.7-12.5 HA LEU 72 - H ASP 30 far 0 100 0 - 8.2-16.9 HA LEU 66 - H ASP 30 far 0 76 0 - 8.4-12.4 Violated in 20 structures by 2.85 A. Peak 8079 from nnoeabs.peaks (4.54, 7.31, 109.04 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.73: * HA GLU 28 + H ASP 30 OK 73 99 80 92 3.5-5.7 3.6/6129=56...(5) HA LEU 97 - H ASP 30 far 0 97 0 - 9.5-17.3 Violated in 17 structures by 0.86 A. Peak 8080 from nnoeabs.peaks (8.16, 7.31, 109.04 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 8081 from nnoeabs.peaks (8.27, 7.31, 109.04 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.98: H ASP 32 + H ASP 30 OK 98 99 100 99 2.6-5.4 9770/3.0=72, 8087/3.8=64...(8) H GLN 25 - H ASP 30 far 15 100 15 - 2.7-10.1 H VAL 71 - H ASP 30 far 0 63 0 - 7.0-13.7 H LEU 39 - H ASP 30 far 0 100 0 - 8.1-12.1 Violated in 4 structures by 0.07 A. Peak 8082 from nnoeabs.peaks (7.32, 8.26, 125.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: H ASP 30 + H ASP 32 OK 90 93 100 97 2.6-5.4 8081=56, 3.0/9770=54...(8) H ARG 35 + H ASP 32 OK 89 97 100 92 3.5-5.5 11626=40, 9771/6154=38...(15) Violated in 3 structures by 0.05 A. Peak 8085 from nnoeabs.peaks (4.05, 8.26, 125.08 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 33 + H ASP 32 OK 100 100 100 100 2.8-4.8 8084=96, 423/3.0=89...(21) HA LEU 26 - H ASP 32 poor 16 78 65 32 3.7-9.4 3.0/8088=10, 492/8081=6...(10) HA GLN 25 - H ASP 32 far 10 99 10 - 3.7-11.7 HA LYS 24 - H ASP 32 far 5 97 5 - 5.1-13.5 HA LYS 34 - H ASP 32 far 0 71 0 - 6.7-8.1 HA GLU 37 - H ASP 32 far 0 63 0 - 7.3-11.6 Violated in 18 structures by 0.15 A. Peak 8086 from nnoeabs.peaks (4.08, 8.26, 125.08 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.97: HD3 PRO 33 + H ASP 32 OK 97 97 100 100 1.9-5.1 4.8=90, 425/3.0=87...(22) HA LEU 26 + H ASP 32 OK 26 96 70 40 3.7-9.4 3.0/8088=10, 492/8081=10...(10) HA LYS 24 - H ASP 32 far 4 76 5 - 5.1-13.5 HA LYS 34 - H ASP 32 far 0 98 0 - 6.7-8.1 Violated in 9 structures by 0.07 A. Peak 8087 from nnoeabs.peaks (2.98, 8.26, 125.08 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.83: HB2 ASP 30 + H ASP 32 OK 83 99 90 93 2.9-6.4 3.0/9770=52...(4) HB3 TYR 27 - H ASP 32 far 14 92 15 - 2.9-10.1 HE3 LYS 36 - H ASP 32 far 6 60 10 - 4.6-8.5 HA VAL 71 - H ASP 32 far 0 96 0 - 9.9-15.8 Violated in 14 structures by 0.54 A. Peak 8088 from nnoeabs.peaks (2.08, 8.26, 125.08 ppm; 5.08 A): 4 out of 6 assignments used, quality = 0.83: HA ARG 35 + H ASP 32 OK 55 85 70 92 5.0-7.8 2.8/11626=46...(13) HG2 PRO 33 + H ASP 32 OK 30 76 40 100 4.7-7.1 2.3/8084=84, 2.3/8086=65...(23) HB2 LEU 26 + H ASP 32 OK 28 100 65 42 4.1-11.4 3.0/8086=16, 9785/6153=8...(10) HG3 PRO 33 + H ASP 32 OK 24 96 25 100 4.2-7.1 2.3/8084=84, 2.3/8086=65...(24) HB3 LYS 36 - H ASP 32 poor 14 93 25 61 2.2-11.5 10784/11626=27...(6) HB3 GLN 25 - H ASP 32 far 8 85 10 - 1.8-12.8 Violated in 4 structures by 0.06 A. Peak 8091 from nnoeabs.peaks (1.43, 8.26, 125.08 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.86: HB2 ARG 35 + H ASP 32 OK 75 76 100 98 2.3-6.3 10805/6153=61...(15) HG2 LYS 36 + H ASP 32 OK 44 90 60 82 4.4-11.4 10781/10821=45...(8) HG2 LYS 24 - H ASP 32 lone 1 90 25 3 6.9-14.3 HB3 LEU 66 - H ASP 32 far 0 73 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 8092 from nnoeabs.peaks (2.71, 8.89, 117.43 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.91: HB2 ASP 32 + H LYS 34 OK 83 83 100 100 2.2-5.8 3.0/10798=83...(14) HB2 PHE 38 + H LYS 34 OK 46 92 60 84 4.1-9.1 ~8097=39, 10796/6174=32...(9) HB3 TYR 70 - H LYS 34 far 0 92 0 - 8.6-16.4 Violated in 3 structures by 0.05 A. Peak 8093 from nnoeabs.peaks (2.91, 8.89, 117.43 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.88: HB3 ASP 32 + H LYS 34 OK 84 85 100 99 2.1-5.5 3.0/10798=69...(14) HD2 ARG 35 + H LYS 34 OK 24 100 30 80 3.0-7.9 3.8/10797=48...(9) Violated in 5 structures by 0.04 A. Peak 8094 from nnoeabs.peaks (7.21, 8.89, 117.43 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.87: H GLU 37 + H LYS 34 OK 75 100 85 89 4.1-5.5 10889/3.0=39...(12) H LYS 36 + H LYS 34 OK 46 71 70 92 3.4-6.0 4.6/6174=45...(13) QD TYR 27 - H LYS 34 far 5 96 5 - 4.1-9.6 Violated in 18 structures by 0.54 A. Peak 8095 from nnoeabs.peaks (6.96, 8.89, 117.43 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 38 - H LYS 34 poor 20 99 20 - 5.3-9.5 QD PHE 23 - H LYS 34 far 0 87 0 - 8.4-16.1 Violated in 20 structures by 1.95 A. Peak 8105 from nnoeabs.peaks (2.73, 7.21, 115.43 ppm; 4.93 A): 2 out of 4 assignments used, quality = 0.99: HB2 PHE 38 + H GLU 37 OK 94 100 95 99 4.4-6.5 3.2/6231=90, 1.8/8106=55...(10) HB3 ASP 40 + H GLU 37 OK 80 81 100 100 4.4-6.2 ~757=50, ~757=47...(22) HB3 PHE 43 - H GLU 37 far 0 95 0 - 8.4-13.3 HB3 TYR 70 - H GLU 37 far 0 100 0 - 9.3-13.9 Violated in 4 structures by 0.03 A. Peak 8106 from nnoeabs.peaks (3.32, 7.21, 115.43 ppm; 5.99 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 38 + H GLU 37 OK 100 100 100 100 4.4-6.3 3.2/6231=100...(9) HD2 ARG 124 - H GLU 37 far 0 78 0 - 9.4-20.4 Violated in 3 structures by 0.03 A. Peak 8107 from nnoeabs.peaks (6.82, 7.87, 118.84 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.34: QD PHE 67 + H PHE 38 OK 34 100 45 76 4.3-8.2 8108/3.2=29...(10) Violated in 19 structures by 1.86 A. Peak 8135 from nnoeabs.peaks (7.20, 8.57, 116.81 ppm; 6.13 A): 4 out of 7 assignments used, quality = 1.00: H LYS 36 + H ASP 40 OK 94 96 100 98 4.9-6.8 10773/6250=60...(11) H GLU 37 + H ASP 40 OK 92 92 100 100 3.9-5.4 3.6/6250=83...(23) QD TYR 27 + H ASP 40 OK 73 100 75 97 2.5-8.7 ~10816=49, 2.2/8137=48...(13) HE3 TRP 88 + H LEU 72 OK 50 68 75 97 6.8-8.1 8993/9002=83...(11) HE3 TRP 88 - H LYS 85 far 4 84 5 - 7.6-9.7 QD PHE 45 - H ASP 40 far 0 81 0 - 7.8-10.5 H LYS 36 - H LEU 72 far 0 61 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 8136 from nnoeabs.peaks (6.97, 8.57, 116.81 ppm; 5.32 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 38 + H ASP 40 OK 100 100 100 100 4.3-6.3 6260/6269=85...(23) HD21 ASN 139 + H LYS 85 OK 29 67 60 72 4.7-11.3 9746/3.6=67, 11565/6959=14 QD PHE 23 - H ASP 40 far 6 63 10 - 4.9-17.1 QD PHE 38 - H LEU 72 far 0 68 0 - 7.0-11.0 QD PHE 23 - H LEU 72 far 0 36 0 - 9.9-16.4 Violated in 10 structures by 0.09 A. Peak 8137 from nnoeabs.peaks (6.69, 8.57, 116.81 ppm; 5.14 A): 3 out of 4 assignments used, quality = 0.81: QE TYR 27 + H ASP 40 OK 61 100 65 94 3.5-8.7 4809/3.6=43...(13) QE TYR 70 + H LEU 72 OK 32 62 70 74 5.7-8.3 ~11236=37, 6.3/6716=33...(5) HZ PHE 43 + H ASP 40 OK 27 83 50 66 5.3-7.9 8138/2.9=28, 3.8/6286=22...(8) QE TYR 70 - H ASP 40 far 0 97 0 - 7.2-14.0 Violated in 8 structures by 0.24 A. Peak 8166 from nnoeabs.peaks (6.27, 8.64, 121.36 ppm; 5.27 A): 2 out of 2 assignments used, quality = 0.88: QE TYR 119 + H LEU 42 OK 66 73 90 100 3.5-7.2 8164/2.9=78, ~8165=53...(13) QE PHE 38 + H LEU 42 OK 65 100 75 87 5.1-7.8 4767/6316=46...(8) Violated in 2 structures by 0.04 A. Peak 8169 from nnoeabs.peaks (4.94, 7.82, 115.84 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8175 from nnoeabs.peaks (3.22, 7.99, 119.79 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.99: HG3 MET 46 + H GLN 47 OK 99 99 100 100 1.6-4.8 3.0/6400=100...(24) HB3 TYR 117 + H GLN 47 OK 27 100 35 79 6.5-10.7 11600/3.6=71...(6) HD2 ARG 140 - H GLN 47 far 0 100 0 - 9.1-18.4 HD3 ARG 140 - H GLN 47 far 0 99 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 8176 from nnoeabs.peaks (2.73, 7.99, 119.79 ppm; 5.31 A): 2 out of 5 assignments used, quality = 0.99: HB3 MET 46 + H GLN 47 OK 92 92 100 100 2.1-4.0 4.6=100 HB3 PHE 43 + H GLN 47 OK 90 97 100 92 4.7-6.1 3.0/6394=34, ~6375=24...(16) HE2 LYS 114 - H GLN 47 far 0 76 0 - 8.0-12.1 HB2 PHE 38 - H GLN 47 far 0 99 0 - 8.7-15.2 HB2 ASN 54 - H GLN 47 far 0 93 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 8180 from nnoeabs.peaks (1.99, 6.88, 112.07 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.43: HB VAL 63 + HE21 GLN 25 OK 43 58 75 100 4.0-9.8 2.1/9835=76, 2.1/9836=63...(16) HG3 PRO 52 - HE22 GLN 47 poor 19 99 35 56 3.7-9.1 ~6604=18, 1.8/8181=17...(5) QE MET 59 - HE21 GLN 25 far 0 57 0 - 7.3-14.5 QE MET 11 - HE21 GLN 25 far 0 57 0 - 7.6-14.0 Violated in 15 structures by 0.85 A. Peak 8181 from nnoeabs.peaks (1.92, 6.88, 112.07 ppm; 6.80 A): 3 out of 10 assignments used, quality = 0.90: HB3 PRO 52 + HE22 GLN 47 OK 62 84 100 74 3.0-7.4 2.3/8180=30, ~6604=26...(7) HG2 PRO 52 + HE22 GLN 47 OK 61 82 95 79 2.6-8.5 1.8/8180=31, ~6604=25...(7) HB2 GLN 62 + HE21 GLN 25 OK 30 56 70 78 3.7-10.4 8342/9836=60, 11516=32...(8) HB2 MET 59 - HE21 GLN 25 poor 18 59 30 - 6.1-14.9 HB2 LYS 24 - HE21 GLN 25 poor 15 45 90 37 4.6-9.2 11308/5.5=22, ~6066=5...(6) HG3 PRO 12 - HE21 GLN 25 poor 14 58 25 - 5.6-19.3 HG2 PRO 12 - HE21 GLN 25 poor 14 56 25 - 7.0-17.7 QE MET 68 - HE21 GLN 25 far 3 53 5 - 8.1-13.1 HB3 LEU 69 - HE21 GLN 25 far 3 51 5 - 8.2-15.4 HB3 GLN 111 - HE21 GLN 25 far 0 42 0 - 9.1-16.1 Violated in 0 structures by 0.00 A. Peak 8182 from nnoeabs.peaks (1.95, 7.49, 112.07 ppm; 6.12 A): 5 out of 16 assignments used, quality = 0.95: HB3 PRO 52 + HE21 GLN 47 OK 65 93 100 69 3.0-7.4 ~8180=23, 3267/4.6=22...(6) HG2 PRO 52 + HE21 GLN 47 OK 60 95 90 70 3.1-8.4 ~8180=25, 10666/3.5=21...(6) HB2 GLN 62 + HE22 GLN 62 OK 42 42 100 100 2.1-4.9 4.6=100 HB ILE 56 + HE22 GLN 25 OK 21 51 50 83 2.5-12.0 ~11199=58, ~11200=47...(6) HB3 PRO 98 + HE22 GLN 62 OK 20 70 60 48 2.4-11.0 6577/6.7=19, ~6596=9...(10) HG2 PRO 12 - HE22 GLN 62 poor 17 42 40 - 2.5-12.7 HB2 GLN 62 - HE22 GLN 25 poor 16 30 55 - 2.8-11.0 HB3 MET 11 - HE22 GLN 62 poor 16 64 25 - 3.7-15.6 HG3 PRO 12 - HE22 GLN 62 poor 15 37 40 - 3.2-14.5 HB2 LYS 61 - HE22 GLN 62 lone 10 68 85 17 3.6-9.1 ~6596=13, 1.8/6604=4 HG2 PRO 12 - HE22 GLN 25 far 4 30 15 - 7.0-16.4 HG3 PRO 12 - HE22 GLN 25 far 4 26 15 - 5.9-18.1 HB2 LYS 61 - HE22 GLN 25 far 2 50 5 - 6.5-15.0 HB ILE 56 - HE22 GLN 62 far 0 69 0 - 8.1-13.6 HB3 PRO 98 - HE22 GLN 25 far 0 51 0 - 8.5-17.4 HB2 LYS 34 - HE22 GLN 25 far 0 46 0 - 8.6-19.4 Violated in 0 structures by 0.00 A. Peak 8183 from nnoeabs.peaks (1.62, 7.99, 119.79 ppm; 5.86 A): 2 out of 3 assignments used, quality = 0.99: HG3 ARG 49 + H GLN 47 OK 95 98 100 97 4.7-6.5 11505/3.6=84...(8) HG3 LYS 48 + H GLN 47 OK 77 78 100 98 4.4-6.4 4.9/6434=81, ~10970=43...(12) HB2 LYS 114 - H GLN 47 poor 16 65 25 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 8184 from nnoeabs.peaks (1.05, 7.99, 119.79 ppm; 6.06 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 53 + H GLN 47 OK 100 100 100 100 3.1-5.9 10713/3.0=90, ~9839=58...(12) HB2 LEU 116 - H GLN 47 far 0 90 0 - 8.0-11.9 HG3 LYS 114 - H GLN 47 far 0 100 0 - 8.0-11.4 QG2 THR 110 - H GLN 47 far 0 81 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 8187 from nnoeabs.peaks (3.95, 7.66, 106.82 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.97: HA LYS 48 + H GLY 50 OK 97 100 100 97 3.2-3.8 3.6/6472=64, 3.0/9805=46...(12) Violated in 0 structures by 0.00 A. Peak 8188 from nnoeabs.peaks (3.54, 7.66, 106.82 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 52 + H GLY 50 OK 100 100 100 100 3.1-5.8 1.8/8189=92...(17) HB2 PHE 45 - H GLY 50 far 0 73 0 - 8.9-10.5 Violated in 9 structures by 0.14 A. Peak 8189 from nnoeabs.peaks (3.25, 7.66, 106.82 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + H GLY 50 OK 100 100 100 100 3.5-5.3 8206/6484=79...(18) Violated in 6 structures by 0.10 A. Peak 8190 from nnoeabs.peaks (2.42, 7.66, 106.82 ppm; 4.64 A): 3 out of 6 assignments used, quality = 0.95: HG3 GLN 47 + H GLY 50 OK 81 100 95 86 4.3-6.2 4.9/9805=43...(10) HG2 GLN 47 + H GLY 50 OK 63 100 75 84 4.3-6.8 4.9/9805=43...(10) QE MET 46 + H GLY 50 OK 22 99 25 89 4.9-8.3 8217/6484=70...(7) HB3 PRO 118 - H GLY 50 far 0 99 0 - 8.5-13.9 HG2 GLN 133 - H GLY 50 far 0 100 0 - 8.8-13.7 HG3 GLN 133 - H GLY 50 far 0 100 0 - 9.3-14.5 Violated in 7 structures by 0.09 A. Peak 8191 from nnoeabs.peaks (1.88, 7.66, 106.82 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 48 + H GLY 50 OK 96 100 100 96 4.8-5.3 3.0/8187=65, 4.3/6472=58...(11) HB2 LYS 48 + H GLY 50 OK 93 97 100 95 4.4-5.1 3.0/8187=65, 4.3/6472=58...(9) HB3 ARG 140 - H GLY 50 far 0 95 0 - 6.9-18.6 Violated in 18 structures by 0.15 A. Peak 8192 from nnoeabs.peaks (0.97, 7.66, 106.82 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 51 + H GLY 50 OK 98 98 100 100 3.6-4.4 6489/6484=76, 10645=65...(15) Violated in 6 structures by 0.03 A. Peak 8197 from nnoeabs.peaks (3.22, 7.39, 115.67 ppm; 6.32 A): 3 out of 8 assignments used, quality = 1.00: HB3 TYR 117 + H LYS 114 OK 96 100 100 97 3.7-6.7 9413/3.6=48, 3.9/9312=46...(10) HG3 MET 46 + H ARG 49 OK 93 99 100 94 4.4-7.1 4.1/10681=81...(8) HB3 TYR 117 + H ARG 49 OK 26 100 60 43 6.1-10.1 11600/10681=26...(4) HG3 MET 46 - H LYS 114 poor 14 99 40 36 5.8-9.8 11007/10450=18...(6) HD2 ARG 140 - H ARG 49 far 5 100 5 - 6.8-18.3 HD3 ARG 140 - H ARG 49 far 5 100 5 - 6.3-18.2 HD2 ARG 140 - H LYS 114 lone 3 100 60 5 6.2-10.2 4763/1204=3 HD3 ARG 140 - H LYS 114 lone 1 99 40 2 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 8199 from nnoeabs.peaks (8.01, 7.39, 115.67 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: H THR 51 + H ARG 49 OK 100 100 100 100 3.1-3.9 8208=81, 6484/6472=66...(16) H GLN 47 + H ARG 49 OK 66 83 100 79 4.0-4.5 4.6/6451=38...(11) H ARG 140 - H LYS 114 far 0 88 0 - 7.2-12.7 H THR 51 - H LYS 114 far 0 100 0 - 7.6-9.8 H GLN 47 - H LYS 114 far 0 82 0 - 9.1-11.3 H ARG 145 - H LYS 114 far 0 100 0 - 9.5-18.9 H ARG 144 - H LYS 114 far 0 82 0 - 9.6-18.8 H ILE 58 - H LYS 114 far 0 72 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 8205 from nnoeabs.peaks (3.53, 8.01, 109.39 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 52 + H THR 51 OK 100 100 100 100 2.6-4.2 1.8/8206=75...(13) HB2 PHE 45 - H THR 51 far 0 85 0 - 8.8-11.0 Violated in 10 structures by 0.06 A. Peak 8206 from nnoeabs.peaks (3.26, 8.01, 109.39 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + H THR 51 OK 100 100 100 100 2.9-4.0 1.8/8205=75, 8203=69...(14) Violated in 1 structures by 0.00 A. Peak 8207 from nnoeabs.peaks (3.94, 8.01, 109.39 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.86: HA LYS 48 + H THR 51 OK 86 89 100 97 5.2-6.0 3.6/8208=76...(5) HA2 GLY 143 - H THR 51 far 0 100 0 - 8.7-25.6 Violated in 20 structures by 0.65 A. Peak 8208 from nnoeabs.peaks (7.39, 8.01, 109.39 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.99: H ARG 49 + H THR 51 OK 99 99 100 100 3.1-3.9 6472/6484=71, 8199=59...(16) H LYS 114 - H THR 51 far 0 98 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 8217 from nnoeabs.peaks (2.42, 8.01, 109.39 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.87: QE MET 46 + H THR 51 OK 87 100 90 97 3.5-7.1 10695/4.0=62...(14) HG3 GLN 47 - H THR 51 poor 20 100 20 - 5.2-6.8 HG2 GLN 47 - H THR 51 far 10 100 10 - 5.4-7.5 HB3 PRO 118 - H THR 51 far 0 100 0 - 7.7-12.3 HG2 GLN 133 - H THR 51 far 0 100 0 - 8.1-12.8 HG3 GLN 133 - H THR 51 far 0 100 0 - 8.1-13.3 Violated in 15 structures by 0.54 A. Peak 8218 from nnoeabs.peaks (2.05, 8.01, 109.39 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 PRO 52 + H THR 51 OK 100 100 100 100 4.9-5.5 3.0/8205=80, 3.0/8206=80...(10) HD2 ARG 49 + H THR 51 OK 73 87 85 99 4.1-6.8 3.0/8221=81, 3.7/8220=63...(8) HB2 PRO 129 - H THR 51 far 0 73 0 - 8.4-13.5 Violated in 16 structures by 0.14 A. Peak 8219 from nnoeabs.peaks (1.93, 8.01, 109.39 ppm; 5.00 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 52 + H THR 51 OK 98 98 100 100 4.9-5.7 2.3/8205=93, 2.3/8206=93...(8) HB3 PRO 52 + H THR 51 OK 78 99 80 99 6.0-6.6 3.0/8205=85, 3.0/8206=85...(7) HB2 ARG 140 - H THR 51 far 0 100 0 - 6.9-16.3 HB2 PRO 118 - H THR 51 far 0 99 0 - 7.9-12.9 HB ILE 136 - H THR 51 far 0 89 0 - 8.4-13.5 HB3 LEU 132 - H THR 51 far 0 100 0 - 9.5-14.1 Violated in 16 structures by 0.17 A. Peak 8220 from nnoeabs.peaks (1.75, 8.01, 109.39 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 49 + H THR 51 OK 100 100 100 100 4.0-4.6 3.0/8221=73...(14) HG3 ARG 140 - H THR 51 far 0 99 0 - 7.0-14.9 Violated in 3 structures by 0.01 A. Peak 8221 from nnoeabs.peaks (1.62, 8.01, 109.39 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.87: HG3 ARG 49 + H THR 51 OK 87 98 90 98 4.0-5.5 3.0/8220=49...(12) HB2 LYS 114 - H THR 51 far 0 65 0 - 5.8-9.6 HG3 LYS 48 - H THR 51 far 0 78 0 - 6.0-8.6 Violated in 20 structures by 0.87 A. Peak 8222 from nnoeabs.peaks (1.36, 8.01, 109.39 ppm; 3.71 A): 2 out of 3 assignments used, quality = 0.96: HG2 ARG 49 + H THR 51 OK 81 83 100 98 3.5-5.1 1.8/8221=68, 3.0/8220=44...(11) HB3 ARG 49 + H THR 51 OK 77 78 100 98 2.7-3.2 1.8/8220=54, 3.0/8221=53...(13) HG LEU 132 - H THR 51 far 0 97 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 8244 from nnoeabs.peaks (2.74, 8.69, 121.53 ppm; 5.14 A): 3 out of 4 assignments used, quality = 0.93: HB3 MET 46 + H VAL 53 OK 69 81 95 90 2.7-6.8 4.2/10687=57...(9) HB3 PHE 43 + H VAL 53 OK 66 100 100 66 3.5-6.6 8241/1396=21...(7) HB2 ASN 54 + H VAL 53 OK 38 99 80 48 5.3-7.1 10447/3.9=15...(6) HE2 LYS 114 - H VAL 53 far 0 89 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 8296 from nnoeabs.peaks (7.74, 8.97, 125.89 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.95: H GLN 62 + H MET 59 OK 95 97 100 98 2.8-4.6 8294/1568=66, 8338=49...(15) H SER 100 - H MET 59 far 0 95 0 - 8.6-11.4 Violated in 2 structures by 0.00 A. Peak 8297 from nnoeabs.peaks (0.88, 8.97, 125.89 ppm; 5.05 A): 6 out of 7 assignments used, quality = 1.00: QD1 ILE 101 + H MET 59 OK 79 100 80 98 4.1-7.7 9172/3.0=38...(22) QG2 ILE 56 + H MET 59 OK 78 87 95 95 3.6-6.6 10135/1592=61...(18) QG1 VAL 63 + H MET 59 OK 76 76 100 100 4.1-6.0 8272/1568=86...(15) QD1 LEU 97 + H MET 59 OK 68 100 70 97 3.6-8.9 9129/6.2=46...(24) QD1 LEU 64 + H MET 59 OK 66 73 100 90 2.9-6.5 2.1/11022=41...(15) QG2 ILE 101 + H MET 59 OK 63 100 65 96 4.1-7.8 10140/3.0=48...(21) QG1 VAL 53 - H MET 59 far 0 78 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 8298 from nnoeabs.peaks (4.03, 8.97, 125.89 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.99: HA VAL 63 + H MET 59 OK 99 99 100 100 1.3-4.6 11447/1552=69...(19) HB THR 107 - H MET 59 far 9 90 10 - 5.1-9.6 HA GLN 25 - H MET 59 far 0 97 0 - 6.3-12.3 HA LYS 24 - H MET 59 far 0 65 0 - 7.4-15.0 HB2 SER 103 - H MET 59 far 0 81 0 - 8.0-14.3 HB3 SER 100 - H MET 59 far 0 81 0 - 8.7-13.9 Violated in 1 structures by 0.00 A. Peak 8314 from nnoeabs.peaks (4.56, 8.42, 109.22 ppm; 5.01 A): 2 out of 3 assignments used, quality = 1.00: HA MET 59 + H LYS 61 OK 100 100 100 100 3.8-5.6 8293/8295=82...(15) HA PRO 98 + H LYS 61 OK 22 96 30 77 4.6-9.7 8311/6563=28...(13) HA LEU 97 - H LYS 61 poor 20 99 20 - 5.6-8.9 Violated in 3 structures by 0.04 A. Peak 8321 from nnoeabs.peaks (0.88, 8.42, 109.22 ppm; 6.52 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + H LYS 61 OK 98 98 100 100 4.0-7.8 10177/3.7=97...(14) QG2 ILE 101 + H LYS 61 OK 95 99 100 96 3.8-7.7 8317/1644=52...(14) QG2 ILE 56 + H LYS 61 OK 26 97 40 67 6.3-9.1 10135/10579=51...(5) QD1 LEU 97 - H LYS 61 far 15 100 15 - 5.4-9.7 QD1 LEU 64 - H LYS 61 far 9 89 10 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 8322 from nnoeabs.peaks (0.57, 8.42, 109.22 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 58 + H LYS 61 OK 100 100 100 100 1.8-2.9 8295=99, 8279/3.0=59...(29) QD1 ILE 58 - H LYS 61 far 5 92 5 - 4.8-6.0 QD1 ILE 56 - H LYS 61 far 0 73 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 8329 from nnoeabs.peaks (2.29, 8.42, 109.22 ppm; 6.32 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 62 + H LYS 61 OK 94 100 100 94 4.1-7.8 6588/3.3=45...(12) HG3 GLN 62 + H LYS 61 OK 94 100 100 94 4.3-7.3 6588/3.3=45...(12) Violated in 1 structures by 0.00 A. Peak 8337 from nnoeabs.peaks (0.57, 7.73, 119.01 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H GLN 62 OK 100 100 100 100 1.9-3.6 8294=97, 8295/3.3=56...(21) QD1 ILE 58 + H GLN 62 OK 58 87 70 96 4.0-6.2 3.1/8294=57...(18) QD1 ILE 56 - H GLN 62 far 0 81 0 - 8.1-10.7 QD1 LEU 66 - H GLN 62 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 8338 from nnoeabs.peaks (9.00, 7.73, 119.01 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.67: H MET 59 + H GLN 62 OK 67 68 100 98 2.8-4.6 4.3/8294=66, 8296=53...(15) Violated in 0 structures by 0.00 A. Peak 8339 from nnoeabs.peaks (0.88, 6.86, 111.72 ppm; 4.70 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 97 - HE21 GLN 62 poor 20 100 20 - 5.7-9.6 QD2 LEU 97 - HE21 GLN 62 poor 18 60 30 - 4.9-10.5 QD1 ILE 101 - HE21 GLN 62 far 10 97 10 - 5.3-11.6 QG2 ILE 56 - HE21 GLN 62 far 5 97 5 - 5.1-11.2 QD1 LEU 64 - HE21 GLN 62 far 5 90 5 - 5.6-11.3 QG2 ILE 101 - HE21 GLN 62 far 0 99 0 - 6.3-12.0 QG2 ILE 56 - HD22 ASN 54 far 0 44 0 - 7.7-11.3 Violated in 16 structures by 1.00 A. Peak 8340 from nnoeabs.peaks (0.92, 7.47, 111.72 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.28: QG1 VAL 63 + HE22 GLN 62 OK 28 93 40 76 3.9-7.9 8344/3.5=36, 8342/4.6=32...(5) QD2 LEU 29 - HE22 GLN 62 far 10 99 10 - 3.5-12.5 QG2 VAL 63 - HE22 GLN 62 far 10 99 10 - 4.9-9.4 QG1 VAL 53 - HE21 GLN 47 far 0 59 0 - 6.9-10.2 HB2 LEU 64 - HE22 GLN 62 far 0 100 0 - 7.3-11.5 QG2 ILE 91 - HE22 GLN 62 far 0 99 0 - 8.6-14.6 HB2 LEU 108 - HE22 GLN 62 far 0 99 0 - 9.7-17.4 Violated in 18 structures by 2.09 A. Peak 8341 from nnoeabs.peaks (0.91, 7.73, 119.01 ppm; 5.98 A): 4 out of 8 assignments used, quality = 1.00: QG1 VAL 63 + H GLN 62 OK 100 100 100 100 5.2-6.8 8272/8294=84...(17) QG2 VAL 63 + H GLN 62 OK 88 89 100 99 5.6-6.7 8366/2.9=80...(10) QD1 ILE 101 + H GLN 62 OK 46 73 80 78 4.5-7.9 10177/8315=26...(11) QG2 ILE 101 + H GLN 62 OK 34 65 85 62 4.8-8.5 ~10541=20, ~8321=18...(11) QD1 LEU 97 - H GLN 62 poor 18 60 65 47 5.3-9.2 11585/8315=23, ~6570=6...(7) HB2 LEU 64 - H GLN 62 lone 6 98 50 13 6.4-8.8 1790/3315=7, 11515/6586=4 QD2 LEU 29 - H GLN 62 far 0 100 0 - 8.4-12.9 HB2 LEU 108 - H GLN 62 far 0 85 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 8365 from nnoeabs.peaks (4.44, 8.29, 127.59 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 58 + H LEU 64 OK 99 99 100 100 2.2-4.0 11448=98, 10955/3.6=86...(13) Violated in 0 structures by 0.00 A. Peak 8379 from nnoeabs.peaks (1.19, 7.64, 123.68 ppm; 3.43 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 26 + H LEU 66 OK 95 96 100 100 1.3-3.6 10875=78, 2.1/11443=57...(22) HG12 ILE 56 + H LEU 66 OK 46 97 65 73 3.9-9.6 2.1/6641=24...(15) HG13 ILE 56 + H LEU 66 OK 31 98 45 69 4.0-9.7 2.1/6641=24...(14) QD1 LEU 69 - H LEU 66 poor 14 71 20 - 4.0-6.9 QG2 THR 107 - H LEU 66 far 0 60 0 - 7.5-10.4 HB3 LEU 108 - H LEU 66 far 0 100 0 - 7.6-11.9 HB2 LEU 72 - H LEU 66 far 0 71 0 - 9.4-11.3 Violated in 1 structures by 0.01 A. Peak 8380 from nnoeabs.peaks (0.90, 7.64, 123.68 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.39: QD2 LEU 29 + H LEU 66 OK 39 85 50 92 1.8-6.7 2.1/8070=38, 8066/4.6=27...(12) QG1 VAL 63 - H LEU 66 far 14 97 15 - 5.1-7.3 HB2 LEU 64 - H LEU 66 far 8 76 10 - 5.4-7.4 QD1 LEU 97 - H LEU 66 far 0 92 0 - 6.7-11.7 HB3 LEU 42 - H LEU 66 far 0 65 0 - 6.8-11.6 QG1 VAL 53 - H LEU 66 far 0 97 0 - 7.0-10.5 QD1 ILE 101 - H LEU 66 far 0 97 0 - 9.4-12.4 Violated in 17 structures by 1.33 A. Peak 8389 from nnoeabs.peaks (1.77, 9.19, 124.99 ppm; 5.61 A): 2 out of 11 assignments used, quality = 0.95: HG LEU 95 + H ASP 65 OK 80 89 90 100 4.1-7.8 2.1/9853=99...(13) HB3 MET 59 + H ASP 65 OK 75 100 85 88 4.1-8.6 10988/4.4=48...(8) HB3 LYS 24 - H ASP 65 poor 16 78 80 25 4.3-9.9 1.8/11255=14, 11444/6629=10 HG2 PRO 57 - H ASP 65 far 15 99 15 - 5.6-8.2 HB2 PRO 12 - H ASP 65 far 9 90 10 - 6.8-18.3 HG LEU 72 - H ASP 65 far 0 98 0 - 7.6-12.1 HD2 LYS 34 - H ASP 65 far 0 89 0 - 7.7-15.8 HD3 LYS 34 - H ASP 65 far 0 89 0 - 7.7-16.3 HG LEU 39 - H ASP 65 far 0 100 0 - 7.9-11.4 HB3 ARG 35 - H ASP 65 far 0 99 0 - 8.3-12.9 HB3 ARG 55 - H ASP 65 far 0 100 0 - 9.5-13.6 Violated in 3 structures by 0.11 A. Peak 8397 from nnoeabs.peaks (6.26, 7.29, 113.07 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.83: QE PHE 38 + H PHE 67 OK 83 98 85 100 3.1-8.8 2.2/9867=92, 8396/2.8=77...(18) QE TYR 119 - H PHE 67 far 9 87 10 - 5.8-11.3 Violated in 9 structures by 0.56 A. Peak 8398 from nnoeabs.peaks (4.36, 7.29, 113.07 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 65 + H PHE 67 OK 99 100 100 99 3.8-5.2 6634/6646=61...(19) HA ASN 96 - H PHE 67 far 0 85 0 - 6.7-15.0 Violated in 14 structures by 0.37 A. Peak 8401 from nnoeabs.peaks (2.44, 7.29, 113.07 ppm; 6.26 A): 2 out of 5 assignments used, quality = 0.94: HG2 MET 68 + H PHE 67 OK 81 90 90 100 4.4-7.8 4.4/6664=95...(18) HB2 ASP 65 + H PHE 67 OK 68 68 100 100 3.5-5.9 3.0/8398=98, 4.6/6646=87...(13) HG3 GLU 28 - H PHE 67 poor 7 99 25 27 6.2-12.4 10568/8408=10...(5) QE MET 46 - H PHE 67 far 6 60 10 - 6.8-11.4 HB3 PRO 33 - H PHE 67 far 5 96 5 - 7.6-13.6 Violated in 0 structures by 0.00 A. Peak 8406 from nnoeabs.peaks (0.03, 7.29, 113.07 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 39 + H PHE 67 OK 93 93 100 100 1.4-5.5 10907/8408=73...(31) Violated in 2 structures by 0.01 A. Peak 8407 from nnoeabs.peaks (0.97, 7.29, 113.07 ppm; 4.00 A): 3 out of 4 assignments used, quality = 0.97: QD1 LEU 116 + H PHE 67 OK 83 85 100 98 3.5-5.3 9372/3.6=39...(26) QD1 LEU 29 + H PHE 67 OK 78 98 80 99 2.5-6.5 8075/8408=50...(33) HB2 LEU 39 + H PHE 67 OK 30 97 35 87 3.5-9.0 3.2/8406=35, 3.2/6652=31...(19) HG3 ARG 35 - H PHE 67 poor 18 97 30 62 2.0-8.5 624/11233=16, 3.9/581=12...(17) Violated in 4 structures by 0.05 A. Peak 8408 from nnoeabs.peaks (1.19, 7.29, 113.07 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 26 + H PHE 67 OK 95 96 100 99 1.4-3.9 2.1/11233=59...(27) QD1 LEU 69 - H PHE 67 far 7 71 10 - 4.4-7.2 HG12 ILE 56 - H PHE 67 far 0 97 0 - 5.9-11.9 HG13 ILE 56 - H PHE 67 far 0 98 0 - 6.1-12.0 HB2 LEU 72 - H PHE 67 far 0 71 0 - 8.3-10.8 HB3 LEU 108 - H PHE 67 far 0 100 0 - 8.8-13.2 HD3 LYS 123 - H PHE 67 far 0 63 0 - 8.9-15.2 QG2 THR 107 - H PHE 67 far 0 60 0 - 9.1-12.0 Violated in 1 structures by 0.01 A. Peak 8409 from nnoeabs.peaks (1.91, 7.29, 113.07 ppm; 5.47 A): 2 out of 4 assignments used, quality = 1.00: QE MET 68 + H PHE 67 OK 100 100 100 100 5.2-7.0 8414/6656=81...(20) HB3 LEU 69 + H PHE 67 OK 85 100 85 100 4.6-7.7 4.0/6660=81, 1881/3.6=70...(17) HB2 LYS 24 - H PHE 67 poor 20 99 20 - 4.5-12.0 HB3 GLN 111 - H PHE 67 far 0 98 0 - 8.3-11.1 Violated in 8 structures by 0.08 A. Peak 8440 from nnoeabs.peaks (1.40, 7.07, 117.96 ppm; 6.59 A): 3 out of 8 assignments used, quality = 0.97: HB2 LEU 69 + H MET 68 OK 87 87 100 100 4.2-5.7 4.0/6677=99, 4.6/6678=83...(19) HB2 ARG 35 + H MET 68 OK 57 100 65 88 4.9-9.8 3.0/9801=51, 11167=38...(10) HG2 LYS 24 + H MET 68 OK 46 97 65 73 3.2-12.7 10901/6666=39...(7) HG LEU 116 - H MET 68 poor 20 100 20 - 7.1-9.8 HG3 LYS 93 - H MET 68 far 14 95 15 - 7.0-13.1 HB3 LEU 39 - H MET 68 poor 13 71 35 54 5.2-11.9 2038/8441=14, ~8117=13...(8) HG2 LYS 36 - H MET 68 far 0 97 0 - 9.6-15.3 HG12 ILE 91 - H MET 68 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 8441 from nnoeabs.peaks (1.17, 7.07, 117.96 ppm; 4.65 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 26 + H MET 68 OK 97 100 100 98 1.3-5.6 8408/6664=60...(28) QD1 LEU 69 + H MET 68 OK 44 99 45 99 4.1-6.4 2036/6677=70...(23) HB2 LEU 72 - H MET 68 far 5 99 5 - 5.7-8.3 QG2 THR 92 - H MET 68 far 0 83 0 - 7.5-10.6 HB3 LEU 108 - H MET 68 far 0 96 0 - 7.9-12.5 HG12 ILE 56 - H MET 68 far 0 65 0 - 8.0-13.9 HG13 ILE 56 - H MET 68 far 0 68 0 - 8.3-14.1 Violated in 5 structures by 0.08 A. Peak 8442 from nnoeabs.peaks (0.97, 7.07, 117.96 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 29 + H MET 68 OK 92 95 100 97 1.2-5.3 8061/2.9=36...(22) QD1 LEU 116 + H MET 68 OK 47 92 55 94 4.4-6.9 10221/6677=42...(18) HG3 ARG 35 - H MET 68 poor 19 93 20 - 4.2-10.0 HB2 LEU 39 - H MET 68 far 0 99 0 - 6.4-11.9 Violated in 3 structures by 0.01 A. Peak 8443 from nnoeabs.peaks (0.78, 7.07, 117.96 ppm; 3.91 A): 3 out of 7 assignments used, quality = 0.97: QD2 LEU 95 + H MET 68 OK 88 100 90 98 3.0-5.7 9930/6677=52, 9933=44...(22) QD2 LEU 72 + H MET 68 OK 60 83 75 97 3.9-6.5 2142/2.9=26...(33) QD1 LEU 72 + H MET 68 OK 28 73 40 95 4.4-7.3 9912/1983=29...(26) QG2 VAL 73 - H MET 68 far 0 68 0 - 6.3-8.2 QG2 THR 74 - H MET 68 far 0 100 0 - 7.4-10.5 QD2 LEU 126 - H MET 68 far 0 98 0 - 8.3-11.4 QD1 LEU 79 - H MET 68 far 0 100 0 - 8.7-11.8 Violated in 6 structures by 0.14 A. Peak 8448 from nnoeabs.peaks (3.05, 8.63, 118.02 ppm; 5.17 A): 2 out of 7 assignments used, quality = 1.00: HB3 ASP 65 + H LEU 69 OK 97 100 100 97 3.1-5.2 8730/9930=57...(15) HB2 PHE 67 + H LEU 69 OK 94 100 95 99 4.5-6.7 3.7/6660=78, 4.4/6677=76...(14) HE2 LYS 34 - H LEU 69 far 10 99 10 - 5.5-17.9 HE3 LYS 34 - H LEU 69 far 10 96 10 - 5.6-17.6 HB2 TYR 27 - H LEU 69 far 0 95 0 - 6.9-13.2 HB3 ASP 30 - H LEU 69 far 0 81 0 - 7.2-15.7 HB3 TRP 88 - H LEU 69 far 0 81 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 8466 from nnoeabs.peaks (0.78, 8.63, 118.02 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 95 + H LEU 69 OK 98 100 100 98 1.5-4.5 9930=67, ~9066=23...(28) QD2 LEU 72 + H LEU 69 OK 56 92 65 95 2.9-5.7 2142/3.6=19, 10098=16...(36) QD1 LEU 72 - H LEU 69 far 13 85 15 - 4.3-6.6 QG2 VAL 73 - H LEU 69 far 4 81 5 - 4.2-6.1 QG2 THR 74 - H LEU 69 far 0 99 0 - 6.6-10.4 QD1 LEU 79 - H LEU 69 far 0 100 0 - 6.8-10.2 QD2 LEU 126 - H LEU 69 far 0 93 0 - 7.9-11.5 Violated in 5 structures by 0.08 A. Peak 8467 from nnoeabs.peaks (0.58, 8.63, 118.02 ppm; 4.63 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 66 + H LEU 69 OK 97 98 100 99 4.2-5.5 1907/1879=62...(14) QG1 VAL 71 + H LEU 69 OK 80 100 80 100 5.7-6.5 8438/3.6=70...(16) QD1 ILE 56 + H LEU 69 OK 48 96 70 72 5.0-9.4 1876/1879=23...(14) QD1 ILE 58 - H LEU 69 far 0 65 0 - 8.8-11.7 QG2 ILE 58 - H LEU 69 far 0 99 0 - 9.9-12.5 QD1 LEU 132 - H LEU 69 far 0 100 0 - 10.0-12.2 Violated in 3 structures by 0.03 A. Peak 8481 from nnoeabs.peaks (0.76, 7.49, 118.24 ppm; 4.12 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + H TYR 70 OK 98 99 100 99 3.6-5.3 8574/2.9=52, 8573/3.6=48...(22) QD2 LEU 95 + H TYR 70 OK 59 93 70 91 3.8-7.0 9930/6703=45...(23) QD2 LEU 72 + H TYR 70 OK 46 100 50 92 4.2-6.9 2141/11697=34...(21) QG2 THR 74 + H TYR 70 OK 29 83 55 64 5.0-8.5 8761/2.9=24...(12) QD1 LEU 72 + H TYR 70 OK 27 99 30 92 5.0-7.7 9957/3.6=34...(15) QD1 LEU 79 - H TYR 70 far 13 87 15 - 4.8-8.0 QD2 LEU 126 - H TYR 70 far 0 65 0 - 5.7-9.9 QD1 LEU 108 - H TYR 70 far 0 89 0 - 6.6-8.7 QD1 ILE 136 - H TYR 70 far 0 99 0 - 9.0-11.2 Violated in 3 structures by 0.02 A. Peak 8482 from nnoeabs.peaks (0.58, 7.49, 118.24 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 66 + H TYR 70 OK 100 100 100 100 4.1-5.6 9906=67, 9393/9399=66...(17) QG1 VAL 71 + H TYR 70 OK 100 100 100 100 5.5-6.0 2.1/8522=86...(19) QD1 ILE 56 - H TYR 70 poor 14 83 25 65 5.9-9.6 9393/9399=15...(12) QD1 LEU 132 - H TYR 70 far 0 97 0 - 8.0-10.7 Violated in 6 structures by 0.06 A. Peak 8483 from nnoeabs.peaks (0.24, 7.49, 118.24 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + H TYR 70 OK 100 100 100 100 3.8-4.5 8522=100, 2092/6722=78...(23) Violated in 12 structures by 0.10 A. Peak 8488 from nnoeabs.peaks (6.93, 7.49, 118.24 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 112 + H TYR 70 OK 100 100 100 100 3.4-5.3 8491/2.9=83, 2.2/8489=75...(14) H LEU 29 - H TYR 70 far 0 89 0 - 7.3-12.6 Violated in 0 structures by 0.00 A. Peak 8489 from nnoeabs.peaks (6.79, 7.49, 118.24 ppm; 5.62 A): 1 out of 4 assignments used, quality = 0.99: QE TYR 112 + H TYR 70 OK 99 99 100 100 3.3-6.3 2.2/8488=81, 8492/2.9=73...(16) HD21 ASN 96 - H TYR 70 far 9 92 10 - 4.0-18.1 H LYS 76 - H TYR 70 far 0 100 0 - 8.8-10.2 HZ3 TRP 17 - H TYR 70 far 0 90 0 - 9.9-28.4 Violated in 1 structures by 0.03 A. Peak 8490 from nnoeabs.peaks (6.27, 7.49, 118.24 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.72: QE PHE 38 + H TYR 70 OK 72 100 75 96 3.9-8.3 8396/6700=67...(9) QE TYR 119 - H TYR 70 far 9 60 15 - 5.4-11.7 Violated in 9 structures by 0.70 A. Peak 8493 from nnoeabs.peaks (0.77, 8.30, 122.72 ppm; 3.85 A): 5 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + H VAL 71 OK 79 97 85 95 3.4-5.6 9925/6732=47...(16) QD2 LEU 72 + H VAL 71 OK 75 100 75 100 3.3-6.0 2141/6732=62...(31) QD1 LEU 72 + H VAL 71 OK 59 99 60 100 3.6-6.4 2149/6732=59...(27) QG2 THR 74 + H VAL 71 OK 49 87 60 94 3.6-7.0 ~8503=26, 9955/2.9=24...(21) QD2 LEU 95 + H VAL 71 OK 27 96 40 70 4.0-7.8 9930/6720=34...(16) QD2 LEU 126 - H VAL 71 far 11 71 15 - 4.6-8.2 QD1 LEU 79 - H VAL 71 far 0 90 0 - 5.6-8.5 QD1 LEU 108 - H VAL 71 far 0 85 0 - 7.7-9.9 Violated in 1 structures by 0.01 A. Peak 8494 from nnoeabs.peaks (0.99, 8.30, 122.72 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.93: QD1 LEU 116 + H VAL 71 OK 89 100 90 98 4.1-6.1 9399/6722=53...(17) QD2 LEU 116 + H VAL 71 OK 23 83 30 91 5.2-8.2 11092/2092=38...(13) QD2 LEU 69 + H VAL 71 OK 22 81 30 92 4.2-6.4 4.8/6722=46, 5.0/6720=35...(12) QD1 LEU 29 - H VAL 71 poor 20 65 30 - 4.7-8.4 HG3 ARG 35 - H VAL 71 far 0 63 0 - 6.8-12.6 HB2 LEU 39 - H VAL 71 far 0 99 0 - 9.3-14.2 Violated in 14 structures by 0.29 A. Peak 8495 from nnoeabs.peaks (1.80, 8.30, 122.72 ppm; 3.84 A): 2 out of 9 assignments used, quality = 0.73: HB3 MET 68 + H VAL 71 OK 56 76 75 99 4.6-5.8 3.0/6719=66, 4.2/8455=40...(23) HB3 LEU 72 + H VAL 71 OK 39 99 40 98 4.1-6.4 3.4/6732=59, 4.4/6755=34...(27) HB2 ARG 124 - H VAL 71 far 10 100 10 - 4.7-8.5 HG LEU 72 - H VAL 71 far 5 90 5 - 5.2-7.2 HD2 LYS 34 - H VAL 71 far 0 99 0 - 5.5-18.0 HD3 LYS 34 - H VAL 71 far 0 99 0 - 5.9-18.2 HB3 LYS 24 - H VAL 71 far 0 100 0 - 7.6-14.0 HG LEU 39 - H VAL 71 far 0 63 0 - 7.9-12.0 HG2 PRO 57 - H VAL 71 far 0 89 0 - 9.5-13.9 Violated in 20 structures by 0.77 A. Peak 8526 from nnoeabs.peaks (6.80, 8.30, 122.72 ppm; 5.78 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 67 + H VAL 71 OK 87 87 100 100 2.8-5.3 8524/2092=96...(12) QE TYR 112 + H VAL 71 OK 82 83 100 99 4.3-7.1 8489/6722=60...(11) HD21 ASN 96 - H VAL 71 far 10 100 10 - 4.9-17.6 H LYS 76 - H VAL 71 far 5 96 5 - 7.2-8.5 HZ2 TRP 88 - H VAL 71 far 0 81 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 8530 from nnoeabs.peaks (0.33, 8.57, 117.31 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + H LEU 72 OK 100 100 100 100 3.9-5.5 9002=91, 8542/2141=80...(32) QD2 LEU 42 + H ASP 40 OK 30 51 80 73 4.6-7.4 5.1/6305=36...(9) HG2 LYS 123 - H ASP 40 far 0 60 0 - 6.7-12.4 QD2 LEU 42 - H LEU 72 far 0 85 0 - 8.4-11.3 Violated in 3 structures by 0.07 A. Peak 8531 from nnoeabs.peaks (0.94, 8.57, 117.31 ppm; 4.75 A): 1 out of 10 assignments used, quality = 0.97: QG2 ILE 91 + H LEU 72 OK 97 97 100 100 2.9-3.9 8580/3.0=72...(43) QD2 LEU 29 - H LEU 72 poor 20 78 25 - 5.2-10.8 QD1 LEU 29 - H LEU 72 poor 19 71 35 78 4.6-8.9 8071=55, 8061/9874=20...(9) HG3 ARG 35 - H ASP 40 far 0 43 0 - 6.5-10.1 QD2 LEU 29 - H ASP 40 far 0 46 0 - 6.7-12.9 QD1 LEU 29 - H ASP 40 far 0 41 0 - 7.0-11.8 HB2 LEU 108 - H LEU 72 far 0 99 0 - 7.6-11.1 HG3 ARG 35 - H LEU 72 far 0 73 0 - 7.9-14.1 QG2 VAL 63 - H ASP 40 far 0 63 0 - 8.1-12.3 HB2 LEU 64 - H LEU 72 far 0 87 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 8533 from nnoeabs.peaks (2.14, 8.57, 117.31 ppm; 5.09 A): 2 out of 6 assignments used, quality = 0.96: HB VAL 73 + H LEU 72 OK 83 83 100 100 4.6-5.7 2.1/9925=93, ~2179=65...(35) HB2 GLU 75 + H LEU 72 OK 78 87 90 100 5.6-6.8 ~2216=67, ~2216=64...(27) HG LEU 29 - H LEU 72 far 4 87 5 - 5.7-13.1 HB2 GLN 25 - H ASP 40 far 0 37 0 - 7.5-14.7 HG LEU 29 - H ASP 40 far 0 53 0 - 8.6-14.6 HG2 GLU 81 - H LEU 72 far 0 100 0 - 9.5-11.5 Violated in 5 structures by 0.04 A. Peak 8547 from nnoeabs.peaks (6.81, 8.00, 116.53 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.93: H LYS 76 + H VAL 73 OK 84 85 100 99 4.5-5.3 6805/6788=50...(15) QE TYR 112 + H VAL 73 OK 55 65 95 89 3.1-6.2 8554/2179=28...(13) QD PHE 67 - H VAL 73 far 0 97 0 - 6.0-8.7 HD21 ASN 96 - H VAL 73 far 0 99 0 - 6.5-17.3 HZ2 TRP 88 - H VAL 73 far 0 93 0 - 6.7-9.3 Violated in 9 structures by 0.12 A. Peak 8548 from nnoeabs.peaks (6.90, 8.00, 116.53 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 111 - H VAL 73 far 0 96 0 - 9.2-17.6 Violated in 20 structures by 9.63 A. Peak 8572 from nnoeabs.peaks (4.17, 8.00, 116.53 ppm; 4.14 A): 1 out of 8 assignments used, quality = 1.00: HG1 THR 74 + H VAL 73 OK 100 100 100 100 3.9-5.4 8610/3.2=79...(25) HA TRP 88 - H VAL 73 far 5 100 5 - 5.5-7.3 HA LYS 76 - H VAL 73 far 0 87 0 - 6.9-8.0 HA PHE 67 - H VAL 73 far 0 73 0 - 7.0-8.9 HA GLU 120 - H VAL 73 far 0 99 0 - 7.8-10.4 HA LEU 126 - H VAL 73 far 0 81 0 - 8.1-12.4 HA3 GLY 125 - H VAL 73 far 0 90 0 - 8.7-13.4 HA CYS 121 - H VAL 73 far 0 90 0 - 9.4-12.7 Violated in 18 structures by 0.59 A. Peak 8577 from nnoeabs.peaks (0.33, 8.00, 116.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + H VAL 73 OK 100 100 100 100 1.9-3.9 8996=97, 8593/2179=68...(27) QD2 LEU 42 - H VAL 73 far 0 87 0 - 8.7-11.1 Violated in 1 structures by 0.01 A. Peak 8578 from nnoeabs.peaks (0.44, 8.00, 116.53 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.89: QG2 VAL 82 + H VAL 73 OK 89 89 100 100 3.6-4.5 8594/2179=83, 10001=83...(25) Violated in 0 structures by 0.00 A. Peak 8579 from nnoeabs.peaks (0.61, 8.00, 116.53 ppm; 4.88 A): 2 out of 5 assignments used, quality = 0.81: QD1 LEU 126 + H VAL 73 OK 69 76 95 96 3.9-6.5 10249/6766=47...(18) QD2 LEU 79 + H VAL 73 OK 39 100 40 98 5.3-7.3 10174/3.9=60...(12) QD2 LEU 64 - H VAL 73 far 0 89 0 - 7.4-9.8 QD1 LEU 132 - H VAL 73 far 0 65 0 - 8.0-9.5 QD1 ILE 56 - H VAL 73 far 0 89 0 - 9.3-13.5 Violated in 9 structures by 0.09 A. Peak 8580 from nnoeabs.peaks (0.95, 8.00, 116.53 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.83: QG2 ILE 91 + H VAL 73 OK 83 83 100 100 1.9-3.0 3.3/8577=62, 3.2/8581=50...(30) QD1 LEU 29 - H VAL 73 far 0 92 0 - 6.0-11.2 HB2 LEU 108 - H VAL 73 far 0 87 0 - 6.1-9.9 HG3 ARG 35 - H VAL 73 far 0 93 0 - 9.7-16.2 HB2 LEU 64 - H VAL 73 far 0 63 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 8581 from nnoeabs.peaks (1.05, 8.00, 116.53 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.95: HG13 ILE 91 + H VAL 73 OK 95 100 95 100 2.4-6.4 2.1/8577=90, 3.2/8580=69...(22) HG2 ARG 35 - H VAL 73 far 0 71 0 - 8.0-17.5 HB2 LEU 116 - H VAL 73 far 0 98 0 - 8.0-11.0 Violated in 4 structures by 0.20 A. Peak 8601 from nnoeabs.peaks (0.60, 8.22, 110.83 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.84: QG1 VAL 71 + H THR 74 OK 76 76 100 100 4.1-5.0 3.2/6772=75, 2.1/8602=73...(18) QD2 LEU 79 + H THR 74 OK 34 93 40 91 4.3-7.0 10174/4.4=60...(13) QD1 LEU 132 - H THR 74 far 0 87 0 - 7.5-9.0 QD1 LEU 66 - H THR 74 far 0 60 0 - 8.5-10.5 QD2 LEU 64 - H THR 74 far 0 68 0 - 9.4-11.5 Violated in 2 structures by 0.01 A. Peak 8602 from nnoeabs.peaks (0.22, 8.22, 110.83 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + H THR 74 OK 92 92 100 100 4.9-5.4 3.2/6772=76, 2.1/8601=53...(15) Violated in 20 structures by 0.52 A. Peak 8610 from nnoeabs.peaks (4.17, 8.22, 110.83 ppm; 2.86 A): 1 out of 8 assignments used, quality = 0.95: * HG1 THR 74 + H THR 74 OK 95 100 100 95 1.7-3.2 8628/6790=35...(22) HA LEU 126 - H THR 74 far 0 76 0 - 5.5-9.6 HA GLU 120 - H THR 74 far 0 98 0 - 5.7-9.2 HA LYS 76 - H THR 74 far 0 83 0 - 6.6-7.2 HA3 GLY 125 - H THR 74 far 0 87 0 - 6.7-11.0 HA TRP 88 - H THR 74 far 0 100 0 - 7.5-9.2 HA CYS 121 - H THR 74 far 0 93 0 - 7.5-10.8 HA PHE 67 - H THR 74 far 0 78 0 - 7.7-9.6 Violated in 8 structures by 0.08 A. Peak 8622 from nnoeabs.peaks (7.38, 8.41, 125.14 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.88: H GLY 77 + H GLU 75 OK 88 89 100 99 3.7-4.2 6822/6799=67...(14) Violated in 0 structures by 0.00 A. Peak 8623 from nnoeabs.peaks (0.60, 8.41, 125.14 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.83: QG1 VAL 71 + H GLU 75 OK 83 83 100 100 3.4-4.3 3.2/6786=53...(19) QD2 LEU 79 - H GLU 75 far 0 89 0 - 6.3-9.1 QD1 LEU 132 - H GLU 75 far 0 92 0 - 9.3-11.0 Violated in 8 structures by 0.06 A. Peak 8625 from nnoeabs.peaks (1.17, 8.41, 125.14 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 76 + H GLU 75 OK 100 100 100 100 3.3-4.9 6814/6799=91...(15) HB2 LEU 72 + H GLU 75 OK 100 100 100 100 4.9-5.6 3.0/6787=87...(19) QD1 LEU 69 - H GLU 75 far 0 100 0 - 6.6-10.0 QD1 LEU 26 - H GLU 75 far 0 95 0 - 8.8-13.4 QG2 THR 92 - H GLU 75 far 0 96 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8626 from nnoeabs.peaks (1.52, 8.41, 125.14 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.99: HG3 LYS 76 + H GLU 75 OK 96 97 100 98 3.6-5.5 2284/6799=77...(10) HD2 LYS 76 + H GLU 75 OK 83 93 95 94 2.9-6.3 2295/6799=66...(7) HG2 LYS 93 - H GLU 75 far 0 97 0 - 8.9-15.6 HG3 LYS 85 - H GLU 75 far 0 100 0 - 9.3-11.5 HG2 LYS 34 - H GLU 75 far 0 87 0 - 9.7-24.3 HB2 LYS 123 - H GLU 75 far 0 100 0 - 9.9-14.8 Violated in 4 structures by 0.03 A. Peak 8627 from nnoeabs.peaks (1.85, 8.41, 125.14 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.97: HB3 LYS 76 + H GLU 75 OK 94 97 100 97 5.0-5.8 6813/6799=75...(9) HB3 LEU 126 + H GLU 75 OK 54 99 65 84 4.9-7.2 4309/4.3=29, ~9496=29...(14) HB3 MET 68 - H GLU 75 far 0 76 0 - 7.6-10.6 HG LEU 69 - H GLU 75 far 0 95 0 - 9.0-11.2 HB3 LYS 85 - H GLU 75 far 0 92 0 - 9.7-11.5 HB VAL 80 - H GLU 75 far 0 60 0 - 10.0-11.6 Violated in 19 structures by 0.40 A. Peak 8628 from nnoeabs.peaks (4.18, 8.41, 125.14 ppm; 3.31 A): 1 out of 7 assignments used, quality = 0.96: HG1 THR 74 + H GLU 75 OK 96 98 100 98 1.9-4.1 8610/6790=55...(23) HA LYS 76 - H GLU 75 far 0 65 0 - 5.0-5.3 HA GLU 120 - H GLU 75 far 0 90 0 - 6.9-11.2 HA3 GLY 125 - H GLU 75 far 0 71 0 - 7.4-11.5 HA TRP 88 - H GLU 75 far 0 98 0 - 8.5-10.3 HA CYS 121 - H GLU 75 far 0 99 0 - 9.0-12.3 HA PHE 67 - H GLU 75 far 0 92 0 - 9.1-11.0 Violated in 7 structures by 0.17 A. Peak 8648 from nnoeabs.peaks (0.74, 6.79, 115.56 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.73: QG2 VAL 73 + H LYS 76 OK 61 95 65 99 5.1-5.6 3.2/6802=49...(21) QD1 LEU 72 + H LYS 76 OK 31 92 35 96 4.5-6.3 8637/6808=50...(11) QD2 LEU 72 - H LYS 76 far 4 85 5 - 5.2-7.2 QD2 LEU 108 - H LYS 76 far 0 96 0 - 8.0-10.8 QD1 LEU 108 - H LYS 76 far 0 100 0 - 8.6-11.2 Violated in 20 structures by 0.92 A. Peak 8649 from nnoeabs.peaks (0.41, 6.79, 115.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 82 + H LYS 76 OK 97 97 100 100 3.2-4.6 8821/3.0=62...(29) QD2 LEU 132 - H LYS 76 far 0 95 0 - 9.3-11.1 Violated in 5 structures by 0.05 A. Peak 8650 from nnoeabs.peaks (0.34, 6.79, 115.56 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + H LYS 76 OK 93 93 100 100 3.3-4.0 8991/3.0=72, 8994=69...(24) Violated in 0 structures by 0.00 A. Peak 8651 from nnoeabs.peaks (0.14, 6.79, 115.56 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8669 from nnoeabs.peaks (6.80, 8.34, 110.56 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.94: H LYS 76 + H GLY 78 OK 94 96 100 98 3.2-3.8 11722=70, 6820/6834=66...(8) QE TYR 112 - H GLY 78 far 0 83 0 - 6.2-9.1 HZ2 TRP 88 - H GLY 78 far 0 81 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 8670 from nnoeabs.peaks (6.93, 8.82, 121.54 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 112 - H LEU 79 far 10 100 10 - 5.3-8.3 Violated in 20 structures by 2.26 A. Peak 8671 from nnoeabs.peaks (6.83, 8.82, 121.54 ppm; 4.96 A): 0 out of 2 assignments used, quality = 0.00: HZ2 TRP 88 - H LEU 79 far 0 100 0 - 6.9-9.0 QD PHE 67 - H LEU 79 far 0 99 0 - 10.0-13.2 Violated in 20 structures by 2.89 A. Peak 8672 from nnoeabs.peaks (0.78, 7.36, 102.81 ppm; 4.28 A): 1 out of 8 assignments used, quality = 0.99: QG2 THR 74 + H GLY 77 OK 99 99 100 100 4.0-5.6 8700/6834=73...(15) QD2 LEU 126 - H GLY 77 far 14 93 15 - 3.9-7.7 QG2 VAL 73 - H GLY 77 far 8 81 10 - 5.5-7.0 QD1 LEU 72 - H GLY 77 far 0 85 0 - 6.8-8.1 QD1 LEU 79 - H GLY 77 far 0 100 0 - 6.9-8.0 QD2 LEU 72 - H GLY 77 far 0 92 0 - 7.3-8.9 QD2 LEU 95 - H GLY 77 far 0 100 0 - 8.4-13.3 QG1 VAL 80 - H GLY 77 far 0 83 0 - 8.5-9.2 Violated in 15 structures by 0.64 A. Peak 8673 from nnoeabs.peaks (0.65, 7.36, 102.81 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 126 + H GLY 77 OK 91 96 95 100 3.9-6.2 8701/6834=77...(10) QD1 ILE 83 - H GLY 77 far 0 71 0 - 7.2-9.6 Violated in 16 structures by 0.53 A. Peak 8674 from nnoeabs.peaks (0.41, 7.36, 102.81 ppm; 5.56 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 82 + H GLY 77 OK 90 90 100 100 3.5-4.7 8649/6822=89...(21) QD2 LEU 132 - H GLY 77 far 0 99 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 8675 from nnoeabs.peaks (0.11, 7.36, 102.81 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + H GLY 77 OK 100 100 100 100 4.0-5.4 8561/6834=91...(18) Violated in 1 structures by 0.00 A. Peak 8676 from nnoeabs.peaks (1.97, 7.36, 102.81 ppm; 5.70 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 75 + H GLY 77 OK 100 100 100 100 4.5-5.8 6808/6822=98...(7) HB3 ARG 124 - H GLY 77 far 0 100 0 - 8.3-12.1 QE MET 113 - H GLY 77 far 0 85 0 - 9.5-13.9 Violated in 1 structures by 0.00 A. Peak 8677 from nnoeabs.peaks (1.74, 7.36, 102.81 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + H GLY 77 OK 100 100 100 100 3.6-5.4 ~8768=39, ~8773=39...(34) HB3 GLU 81 + H GLY 77 OK 89 93 95 100 3.9-6.3 ~8768=39, ~8773=39...(33) HB ILE 83 - H GLY 77 far 0 96 0 - 9.6-10.8 Violated in 2 structures by 0.04 A. Peak 8678 from nnoeabs.peaks (2.15, 7.36, 102.81 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + H GLY 77 OK 97 97 100 100 2.8-4.2 8768/3.0=80, 8769/3.0=75...(28) HB2 GLU 75 + H GLY 77 OK 60 60 100 100 5.1-6.0 3.0/8683=82, 4.4/6822=74...(9) Violated in 0 structures by 0.00 A. Peak 8679 from nnoeabs.peaks (2.28, 7.36, 102.81 ppm; 5.68 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 81 + H GLY 77 OK 97 97 100 100 4.0-5.8 8773/3.0=90, 8771/3.0=88...(25) HG3 GLU 75 + H GLY 77 OK 94 95 100 100 4.4-6.5 2206/8683=87...(16) HG2 GLU 120 - H GLY 77 far 0 76 0 - 7.3-13.3 HG3 GLU 90 - H GLY 77 far 0 85 0 - 7.4-11.3 HG2 GLU 90 - H GLY 77 far 0 100 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 8681 from nnoeabs.peaks (3.40, 7.36, 102.81 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA THR 74 + H GLY 77 OK 99 100 100 99 3.0-3.9 8692/6834=65, 8559=51...(11) Violated in 1 structures by 0.00 A. Peak 8682 from nnoeabs.peaks (3.71, 7.36, 102.81 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.98: HB THR 74 + H GLY 77 OK 98 98 100 100 4.9-5.6 2.1/8672=86, 3.0/8681=83...(7) HA ILE 91 - H GLY 77 far 0 100 0 - 8.1-9.6 Violated in 20 structures by 0.40 A. Peak 8683 from nnoeabs.peaks (3.98, 7.36, 102.81 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.95: HA GLU 75 + H GLY 77 OK 95 100 100 95 3.4-4.5 3.6/6822=64...(7) HB3 SER 127 - H GLY 77 far 0 97 0 - 6.5-9.7 HA LEU 69 - H GLY 77 far 0 83 0 - 9.8-11.0 Violated in 16 structures by 0.16 A. Peak 8691 from nnoeabs.peaks (3.22, 8.34, 110.56 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 124 - H GLY 78 far 15 99 15 - 6.1-11.1 HB2 TYR 112 - H GLY 78 far 0 60 0 - 9.9-13.1 Violated in 20 structures by 2.75 A. Peak 8692 from nnoeabs.peaks (3.40, 8.34, 110.56 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: HA THR 74 + H GLY 78 OK 99 100 100 100 1.8-2.7 8558=71, 3.2/8700=43...(18) Violated in 0 structures by 0.00 A. Peak 8693 from nnoeabs.peaks (3.72, 8.34, 110.56 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: HB THR 74 + H GLY 78 OK 99 99 100 100 3.8-5.5 2.1/8700=95, 3.0/8692=88...(18) HA ILE 91 - H GLY 78 far 0 81 0 - 8.4-10.6 Violated in 6 structures by 0.06 A. Peak 8694 from nnoeabs.peaks (4.18, 8.34, 110.56 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.90: HG1 THR 74 + H GLY 78 OK 90 96 95 99 4.8-5.9 3.0/8700=74, 4.1/8692=63...(16) HA CYS 121 - H GLY 78 far 0 100 0 - 7.5-12.2 HA GLU 120 - H GLY 78 far 0 85 0 - 7.9-12.2 HA3 GLY 125 - H GLY 78 far 0 63 0 - 7.9-12.0 HA TRP 88 - H GLY 78 far 0 96 0 - 8.2-11.0 Violated in 20 structures by 0.80 A. Peak 8697 from nnoeabs.peaks (1.75, 8.34, 110.56 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.98: HB2 GLU 81 + H GLY 78 OK 93 99 100 93 2.7-4.7 11010/9979=38...(7) HB3 GLU 81 + H GLY 78 OK 77 85 100 91 2.5-5.8 10516/3.6=34...(7) HB ILE 83 - H GLY 78 far 0 99 0 - 8.2-10.0 HG LEU 95 - H GLY 78 far 0 95 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 8698 from nnoeabs.peaks (1.49, 8.34, 110.56 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.51: HG LEU 126 + H GLY 78 OK 51 68 75 100 4.6-8.3 2.1/8701=99, ~10253=68...(22) Violated in 18 structures by 1.05 A. Peak 8700 from nnoeabs.peaks (0.78, 8.34, 110.56 ppm; 3.58 A): 1 out of 9 assignments used, quality = 0.99: QG2 THR 74 + H GLY 78 OK 99 99 100 100 2.7-4.8 10345=76, 3.2/8692=57...(21) QD2 LEU 126 - H GLY 78 poor 19 93 20 - 2.6-6.8 QG2 VAL 73 - H GLY 78 far 0 81 0 - 5.2-6.7 QD1 LEU 79 - H GLY 78 far 0 100 0 - 6.1-6.7 QD1 LEU 72 - H GLY 78 far 0 85 0 - 7.4-8.7 QG1 VAL 80 - H GLY 78 far 0 83 0 - 7.5-8.2 QD2 LEU 72 - H GLY 78 far 0 92 0 - 7.7-9.3 QD2 LEU 95 - H GLY 78 far 0 100 0 - 8.3-13.6 QD1 ILE 136 - H GLY 78 far 0 83 0 - 9.5-11.8 Violated in 15 structures by 0.57 A. Peak 8701 from nnoeabs.peaks (0.65, 8.34, 110.56 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 126 + H GLY 78 OK 87 87 100 100 3.0-5.2 9497=60, 10253/3.0=52...(24) QD1 ILE 83 - H GLY 78 far 0 85 0 - 6.2-8.7 Violated in 11 structures by 0.31 A. Peak 8702 from nnoeabs.peaks (0.44, 8.34, 110.56 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + H GLY 78 OK 87 89 100 99 3.3-4.7 9979=74, 8585/8561=57...(12) Violated in 4 structures by 0.07 A. Peak 8703 from nnoeabs.peaks (0.12, 8.34, 110.56 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + H GLY 78 OK 98 98 100 100 2.8-4.9 8561=94, 8566/3.0=49...(14) Violated in 8 structures by 0.25 A. Peak 8713 from nnoeabs.peaks (0.12, 8.82, 121.54 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 73 + H LEU 79 OK 98 98 100 99 2.0-3.9 8562=89, 8715/2.8=51...(14) Violated in 5 structures by 0.06 A. Peak 8775 from nnoeabs.peaks (0.67, 7.33, 120.34 ppm; 5.37 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + H GLU 81 OK 99 99 100 100 3.6-5.7 8742/3.6=88...(19) QD1 LEU 126 + H GLU 81 OK 33 60 85 65 4.7-7.6 10339/8776=31, ~6857=11...(12) HB3 LEU 116 - H GLU 81 far 0 96 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 8776 from nnoeabs.peaks (0.42, 7.33, 120.34 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + H GLU 81 OK 100 100 100 100 3.7-4.7 6896/6881=80, 9977=58...(27) QD2 LEU 132 - H GLU 81 far 4 73 5 - 5.6-7.0 Violated in 15 structures by 0.25 A. Peak 8777 from nnoeabs.peaks (1.35, 7.33, 120.34 ppm; 4.90 A): 3 out of 4 assignments used, quality = 0.90: HB VAL 82 + H GLU 81 OK 73 73 100 100 4.4-5.1 2.1/8776=89, 4.0/6881=78...(20) HG2 LYS 85 + H GLU 81 OK 41 71 85 68 5.3-8.7 10042/6879=31...(6) HD3 LYS 76 + H GLU 81 OK 34 100 40 86 5.0-9.9 11718/8776=62, ~9882=15...(15) HG LEU 132 - H GLU 81 far 0 57 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 8778 from nnoeabs.peaks (1.57, 7.33, 120.34 ppm; 4.57 A): 4 out of 8 assignments used, quality = 0.98: HB3 LEU 79 + H GLU 81 OK 81 85 100 95 4.1-5.4 3.1/6874=36, 3.0/6870=31...(22) HB2 LEU 79 + H GLU 81 OK 61 65 100 93 4.5-5.4 3.1/6874=36, 3.0/6870=31...(16) HD2 LYS 85 + H GLU 81 OK 60 100 80 75 4.9-8.2 11570/2455=30...(8) HB2 LEU 126 + H GLU 81 OK 28 100 75 38 4.6-9.0 3.1/8775=12, ~6860=10...(7) HD3 LYS 85 - H GLU 81 far 10 99 10 - 5.9-9.0 HG2 ARG 109 - H GLU 81 far 0 99 0 - 8.2-12.0 HG3 ARG 109 - H GLU 81 far 0 97 0 - 8.4-11.6 HG3 ARG 124 - H GLU 81 far 0 99 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 8792 from nnoeabs.peaks (0.75, 7.63, 118.66 ppm; 3.66 A): 2 out of 9 assignments used, quality = 0.98: QG2 VAL 73 + H VAL 82 OK 95 100 95 100 4.0-5.2 8594/6896=65...(29) QD1 LEU 79 + H VAL 82 OK 58 65 100 89 4.0-4.9 4.0/2363=33...(23) QG2 THR 74 - H VAL 82 far 0 60 0 - 5.7-7.1 QD1 ILE 136 - H VAL 82 far 0 100 0 - 6.9-9.6 QD2 LEU 108 - H VAL 82 far 0 73 0 - 7.2-9.9 QD1 LEU 108 - H VAL 82 far 0 99 0 - 7.3-10.0 QD1 LEU 72 - H VAL 82 far 0 100 0 - 7.7-10.0 QD2 LEU 95 - H VAL 82 far 0 76 0 - 7.9-13.2 QD2 LEU 72 - H VAL 82 far 0 99 0 - 8.0-10.0 Violated in 19 structures by 0.20 A. Peak 8793 from nnoeabs.peaks (0.13, 7.63, 118.66 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 73 + H VAL 82 OK 83 83 100 100 2.2-3.5 8585/6896=60...(32) Violated in 0 structures by 0.00 A. Peak 8817 from nnoeabs.peaks (1.25, 7.63, 118.66 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 87 - H VAL 82 far 13 89 15 - 4.9-7.8 HB2 LEU 132 - H VAL 82 far 0 97 0 - 6.8-10.3 Violated in 20 structures by 2.32 A. Peak 8841 from nnoeabs.peaks (4.25, 6.64, 110.66 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 135 + HD21 ASN 84 OK 99 99 100 100 1.8-5.2 2.1/8848=95, 10445=79...(7) HA SER 138 - HD21 ASN 84 far 14 97 15 - 5.6-11.1 HA LYS 85 - HD21 ASN 84 far 0 57 0 - 7.5-8.0 HA3 GLY 78 - HD21 ASN 84 far 0 68 0 - 8.2-12.7 HA ARG 140 - HD21 ASN 84 far 0 76 0 - 9.6-15.1 Violated in 3 structures by 0.08 A. Peak 8842 from nnoeabs.peaks (4.04, 6.64, 110.66 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.44: HA GLU 81 + HD21 ASN 84 OK 44 89 50 100 4.0-6.6 8844/1.7=77, 10771=63...(7) Violated in 19 structures by 1.31 A. Peak 8843 from nnoeabs.peaks (4.26, 7.43, 110.66 ppm; 5.31 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 135 + HD22 ASN 84 OK 100 100 100 100 2.3-5.4 2.1/8845=99, 8841/1.7=93...(9) HA SER 138 - HD22 ASN 84 far 10 100 10 - 6.2-11.7 HA3 GLY 78 - HD22 ASN 84 far 0 83 0 - 7.1-11.5 HA ARG 140 - HD22 ASN 84 far 0 89 0 - 9.3-14.9 Violated in 1 structures by 0.00 A. Peak 8844 from nnoeabs.peaks (4.04, 7.43, 110.66 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.83: HA GLU 81 + HD22 ASN 84 OK 83 89 95 99 2.9-6.1 8842/1.7=77...(7) Violated in 14 structures by 0.64 A. Peak 8845 from nnoeabs.peaks (1.53, 7.43, 110.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 135 + HD22 ASN 84 OK 99 100 100 100 1.8-3.5 8848/1.7=78, 9658=60...(11) HG3 LYS 85 - HD22 ASN 84 far 10 99 10 - 4.8-8.2 HB3 LEU 79 - HD22 ASN 84 far 0 76 0 - 8.0-10.4 HD2 LYS 76 - HD22 ASN 84 far 0 100 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 8846 from nnoeabs.peaks (1.34, 7.43, 110.66 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.47: HG2 LYS 85 + HD22 ASN 84 OK 47 87 75 72 4.7-8.6 2604/10030=56...(3) HD3 LYS 76 - HD22 ASN 84 far 0 99 0 - 8.7-14.4 Violated in 18 structures by 1.04 A. Peak 8847 from nnoeabs.peaks (0.82, 7.43, 110.66 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.70: QG1 VAL 80 + HD22 ASN 84 OK 70 81 95 91 2.1-5.3 8849/1.7=62, 8766=32...(9) QD2 LEU 126 - HD22 ASN 84 far 0 65 0 - 9.2-15.1 QD1 LEU 95 - HD22 ASN 84 far 0 100 0 - 9.5-17.0 Violated in 12 structures by 0.38 A. Peak 8848 from nnoeabs.peaks (1.52, 6.64, 110.66 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 135 + HD21 ASN 84 OK 99 100 100 99 1.8-3.8 9659=80, 8845/1.7=65...(9) HG3 LYS 85 - HD21 ASN 84 far 0 100 0 - 6.2-9.5 HB3 LEU 79 - HD21 ASN 84 far 0 60 0 - 7.9-11.7 HD2 LYS 76 - HD21 ASN 84 far 0 97 0 - 8.6-15.5 Violated in 6 structures by 0.05 A. Peak 8849 from nnoeabs.peaks (0.82, 6.64, 110.66 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.62: QG1 VAL 80 + HD21 ASN 84 OK 62 68 95 96 1.7-4.9 8847/1.7=76, 8765=55...(9) Violated in 10 structures by 0.44 A. Peak 8856 from nnoeabs.peaks (1.54, 8.89, 119.41 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.99: QB ALA 135 + H ASN 84 OK 92 92 100 100 2.9-5.1 9998/6925=67, 10452=60...(16) HG3 LYS 85 + H ASN 84 OK 82 87 95 99 3.0-5.6 6962/3.1=48, ~6961=39...(22) HD2 LYS 85 - H ASN 84 poor 18 60 30 - 3.9-7.1 HG2 ARG 109 - H ASN 84 far 0 71 0 - 5.7-9.8 HG3 ARG 145 - H ASN 84 far 0 60 0 - 6.1-23.3 HD2 LYS 76 - H ASN 84 far 0 99 0 - 6.5-11.0 HB3 LEU 79 - H ASN 84 far 0 96 0 - 7.3-8.7 HG3 LYS 76 - H ASN 84 far 0 97 0 - 7.7-10.0 Violated in 1 structures by 0.01 A. Peak 8857 from nnoeabs.peaks (0.41, 8.89, 119.41 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 82 + H ASN 84 OK 93 93 100 100 5.0-5.6 3.2/6920=76, 2496/3.2=72...(23) QD2 LEU 132 - H ASN 84 far 0 97 0 - 6.8-8.7 Violated in 19 structures by 0.27 A. Peak 8859 from nnoeabs.peaks (1.79, 7.43, 110.66 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.71: HB VAL 80 + HD22 ASN 84 OK 71 71 100 100 3.4-8.1 2.1/8847=100, ~8765=100...(4) HD3 LYS 86 - HD22 ASN 84 lone 8 99 95 8 4.8-9.7 6280/10030=6 HB3 ARG 145 - HD22 ASN 84 far 5 100 5 - 6.2-25.1 Violated in 1 structures by 0.07 A. Peak 8863 from nnoeabs.peaks (2.17, 8.56, 116.66 ppm; 6.31 A): 1 out of 7 assignments used, quality = 1.00: HB3 LYS 86 + H LYS 85 OK 100 100 100 100 5.4-5.7 4.0/6967=99, 3.0/8867=96...(11) HB2 GLN 25 - H ASP 40 far 4 79 5 - 7.5-14.7 HB2 MET 113 - H CYS 121 far 1 27 5 - 7.5-12.1 HG2 PRO 129 - H CYS 121 lone 1 37 100 3 5.1-7.7 2.3/7495=1 HG LEU 29 - H ASP 40 far 0 67 0 - 8.6-14.6 HB2 MET 46 - H CYS 121 far 0 27 0 - 8.9-13.4 HB2 MET 46 - H ASP 40 far 0 65 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 8865 from nnoeabs.peaks (8.13, 8.56, 116.66 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.97: H LEU 87 + H LYS 85 OK 97 97 100 100 3.4-4.5 8908=81, 6988/6967=74...(15) H TYR 115 - H CYS 121 far 0 35 0 - 8.6-12.5 H SER 138 - H LYS 85 far 0 92 0 - 9.6-13.9 Violated in 2 structures by 0.02 A. Peak 8866 from nnoeabs.peaks (8.89, 7.55, 117.50 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H ASN 84 + H LYS 86 OK 100 100 100 100 3.5-3.9 3.1/6967=87, 2.9/8839=70...(9) Violated in 0 structures by 0.00 A. Peak 8868 from nnoeabs.peaks (1.25, 7.55, 117.50 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.40: HB3 LEU 87 + H LYS 86 OK 40 81 50 100 5.5-6.4 1.8/11672=88...(14) QB ALA 104 - H LYS 86 far 0 65 0 - 8.9-10.6 Violated in 20 structures by 1.46 A. Peak 8869 from nnoeabs.peaks (0.86, 7.55, 117.50 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 83 + H LYS 86 OK 100 100 100 100 4.1-5.2 3.2/10048=95...(9) QG2 ILE 136 - H LYS 86 far 0 68 0 - 8.2-12.0 QD1 LEU 64 - H LYS 86 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 8870 from nnoeabs.peaks (0.71, 7.55, 117.50 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 87 + H LYS 86 OK 95 100 95 100 3.0-5.5 2809/6988=52...(22) QD2 LEU 87 + H LYS 86 OK 85 100 85 100 2.4-6.5 2801/6988=60...(23) QD2 LEU 108 - H LYS 86 far 0 87 0 - 6.2-9.2 Violated in 4 structures by 0.16 A. Peak 8871 from nnoeabs.peaks (-1.12, 7.55, 117.50 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H LYS 86 OK 100 100 100 100 3.2-3.9 8877/6988=75...(14) Violated in 0 structures by 0.00 A. Peak 8872 from nnoeabs.peaks (2.78, 7.55, 117.50 ppm; 6.15 A): 3 out of 4 assignments used, quality = 1.00: HB3 ASN 84 + H LYS 86 OK 100 100 100 100 5.1-5.9 3.0/8839=98, 4.7/6967=93...(9) HE3 LYS 76 + H LYS 86 OK 47 89 85 62 4.8-8.1 8864/6974=23...(6) HE2 LYS 76 + H LYS 86 OK 38 81 75 63 5.6-8.9 8864/6974=23...(6) HB3 ASN 139 - H LYS 86 poor 5 71 30 24 7.0-13.9 10006/8869=22 Violated in 0 structures by 0.00 A. Peak 8876 from nnoeabs.peaks (0.42, 8.12, 116.88 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + H LEU 87 OK 100 100 100 100 3.6-4.6 8831=97, 2.1/8877=85...(18) QD2 LEU 132 - H LEU 87 far 0 68 0 - 9.6-11.9 Violated in 16 structures by 0.25 A. Peak 8877 from nnoeabs.peaks (-1.12, 8.12, 116.88 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + H LEU 87 OK 99 99 100 100 1.8-3.8 8829=75, 2.4/8887=51...(20) Violated in 5 structures by 0.05 A. Peak 8884 from nnoeabs.peaks (0.39, 7.54, 118.45 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 132 - H TRP 88 far 0 99 0 - 9.1-11.5 Violated in 20 structures by 3.70 A. Peak 8885 from nnoeabs.peaks (-1.10, 7.54, 118.45 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.88: QG1 VAL 82 + H TRP 88 OK 88 89 100 99 1.7-2.9 8877/7008=50...(28) QG1 VAL 82 - H LEU 95 far 0 54 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 8887 from nnoeabs.peaks (3.00, 8.12, 116.88 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.80: HA VAL 82 + H LEU 87 OK 80 81 100 100 2.3-3.8 2.4/8877=73, 3.2/8876=49...(21) Violated in 2 structures by 0.01 A. Peak 8905 from nnoeabs.peaks (4.21, 8.12, 116.88 ppm; 6.50 A): 1 out of 1 assignment used, quality = 0.87: HA LYS 85 + H LEU 87 OK 87 87 100 100 3.8-5.7 3.6/6988=100...(12) Violated in 0 structures by 0.00 A. Peak 8908 from nnoeabs.peaks (8.57, 8.12, 116.88 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.97: H LYS 85 + H LEU 87 OK 97 97 100 100 3.4-4.5 8865=91, 6967/6988=80...(16) Violated in 1 structures by 0.01 A. Peak 8912 from nnoeabs.peaks (7.91, 9.54, 128.00 ppm; 5.21 A): 2 out of 3 assignments used, quality = 0.96: H ILE 83 + HE1 TRP 88 OK 95 95 100 100 3.7-5.3 2.9/8914=95, 10025=83...(16) HD22 ASN 139 + HE1 TRP 88 OK 21 89 35 67 6.0-9.3 2514/8923=32...(6) H ASN 139 - HE1 TRP 88 far 0 93 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 8913 from nnoeabs.peaks (4.78, 9.54, 128.00 ppm; 5.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 8914 from nnoeabs.peaks (3.67, 9.54, 128.00 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 83 + HE1 TRP 88 OK 100 100 100 100 1.6-3.5 8832=81, 2515/8923=48...(22) HA THR 92 - HE1 TRP 88 far 0 93 0 - 7.6-11.6 Violated in 1 structures by 0.00 A. Peak 8915 from nnoeabs.peaks (3.95, 9.54, 128.00 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 106 + HE1 TRP 88 OK 97 98 100 99 4.0-6.2 9232/10215=68...(12) HA LYS 86 + HE1 TRP 88 OK 88 89 100 99 2.9-5.5 10011/8914=89...(14) HB3 SER 103 - HE1 TRP 88 far 0 95 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 8916 from nnoeabs.peaks (3.31, 9.54, 128.00 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + HE1 TRP 88 OK 100 100 100 100 1.7-5.7 3.0/8920=58...(25) HB2 TRP 88 + HE1 TRP 88 OK 95 100 100 96 4.8-5.2 9211/8922=56, 5.3=55...(15) Violated in 3 structures by 0.02 A. Peak 8917 from nnoeabs.peaks (3.09, 9.54, 128.00 ppm; 4.29 A): 3 out of 8 assignments used, quality = 0.97: HB3 TRP 88 + HE1 TRP 88 OK 71 81 100 88 4.8-5.2 5.3=54, 1.8/8916=37...(7) HD2 ARG 109 + HE1 TRP 88 OK 70 71 100 99 2.4-5.4 3.0/8920=57, 1.8/8916=39...(23) HA ALA 105 + HE1 TRP 88 OK 68 81 85 100 3.8-6.2 2.1/8922=78, ~9210=53...(18) HE3 LYS 86 - HE1 TRP 88 poor 18 71 25 - 5.0-7.4 HE2 LYS 86 - HE1 TRP 88 poor 15 73 20 - 5.0-8.8 HD3 ARG 145 - HE1 TRP 88 far 6 60 10 - 4.2-22.4 HD2 ARG 145 - HE1 TRP 88 far 3 63 5 - 4.9-21.6 HB3 ASN 96 - HE1 TRP 88 far 0 76 0 - 8.3-19.6 Violated in 1 structures by 0.00 A. Peak 8918 from nnoeabs.peaks (1.93, 9.54, 128.00 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.83: HG13 ILE 83 + HE1 TRP 88 OK 83 83 100 100 1.7-4.0 1.8/8921=84, 2.1/8924=69...(24) HB2 LYS 86 - HE1 TRP 88 poor 10 87 25 48 3.8-7.2 3.0/8915=15...(7) HB ILE 136 - HE1 TRP 88 far 0 78 0 - 6.7-11.2 HB3 LEU 69 - HE1 TRP 88 far 0 60 0 - 8.0-10.5 HB2 ARG 89 - HE1 TRP 88 far 0 100 0 - 9.1-10.3 HB3 LEU 132 - HE1 TRP 88 far 0 97 0 - 9.3-11.9 HB2 ARG 140 - HE1 TRP 88 far 0 99 0 - 9.7-14.5 Violated in 1 structures by 0.00 A. Peak 8919 from nnoeabs.peaks (1.75, 9.54, 128.00 ppm; 4.50 A): 2 out of 8 assignments used, quality = 0.98: HB ILE 83 + HE1 TRP 88 OK 95 100 95 100 4.0-6.1 2.1/8923=89, 3.0/8914=81...(26) HB3 ARG 109 + HE1 TRP 88 OK 60 60 100 100 1.7-4.5 2.8/8920=64...(28) HG LEU 95 - HE1 TRP 88 far 0 99 0 - 6.9-14.1 HG3 ARG 140 - HE1 TRP 88 far 0 97 0 - 7.2-12.3 HB3 ARG 144 - HE1 TRP 88 far 0 81 0 - 7.2-21.1 HB2 GLU 81 - HE1 TRP 88 far 0 96 0 - 8.4-10.3 HB3 GLU 81 - HE1 TRP 88 far 0 73 0 - 8.6-11.3 HG3 ARG 89 - HE1 TRP 88 far 0 68 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 8920 from nnoeabs.peaks (1.55, 9.54, 128.00 ppm; 4.55 A): 1 out of 10 assignments used, quality = 0.93: HG2 ARG 109 + HE1 TRP 88 OK 93 93 100 100 1.7-4.9 9861/8921=57...(28) QB ALA 135 - HE1 TRP 88 poor 14 68 20 - 5.4-7.3 HG2 ARG 145 - HE1 TRP 88 far 12 83 15 - 4.9-21.6 HG3 ARG 145 - HE1 TRP 88 far 9 87 10 - 5.6-21.9 HG3 LYS 85 - HE1 TRP 88 far 0 60 0 - 6.4-8.5 HB3 LEU 79 - HE1 TRP 88 far 0 100 0 - 7.6-10.3 HG3 LYS 76 - HE1 TRP 88 far 0 78 0 - 7.9-10.5 HD2 LYS 76 - HE1 TRP 88 far 0 87 0 - 8.1-12.0 HD2 LYS 85 - HE1 TRP 88 far 0 87 0 - 8.5-11.1 HD3 LYS 85 - HE1 TRP 88 far 0 68 0 - 8.6-10.7 Violated in 3 structures by 0.03 A. Peak 8921 from nnoeabs.peaks (1.32, 9.54, 128.00 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.86: HG12 ILE 83 + HE1 TRP 88 OK 86 90 95 100 3.1-5.8 2.1/8924=59, 1.8/8918=57...(20) HG LEU 79 - HE1 TRP 88 far 0 95 0 - 6.0-9.6 HG LEU 87 - HE1 TRP 88 far 0 83 0 - 6.7-9.9 HG2 LYS 85 - HE1 TRP 88 far 0 100 0 - 7.5-9.7 HD3 LYS 76 - HE1 TRP 88 far 0 73 0 - 8.5-12.4 Violated in 14 structures by 0.33 A. Peak 8922 from nnoeabs.peaks (1.10, 9.54, 128.00 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.84: QB ALA 105 + HE1 TRP 88 OK 84 95 90 99 3.4-5.8 9210/2.6=75, 10215=67...(13) Violated in 13 structures by 0.40 A. Peak 8923 from nnoeabs.peaks (0.85, 9.54, 128.00 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 83 + HE1 TRP 88 OK 100 100 100 100 3.0-4.9 8836=79, 2515/8914=60...(29) QD1 LEU 64 - HE1 TRP 88 far 0 98 0 - 6.3-10.3 QD2 LEU 97 - HE1 TRP 88 far 0 100 0 - 8.1-12.0 Violated in 6 structures by 0.10 A. Peak 8924 from nnoeabs.peaks (0.68, 9.54, 128.00 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.97: QD1 ILE 83 + HE1 TRP 88 OK 97 97 100 100 2.5-4.4 2.1/8921=71, 10024=60...(25) QD2 LEU 87 - HE1 TRP 88 poor 10 71 40 35 4.7-8.8 10059/8925=21...(6) QD1 LEU 87 - HE1 TRP 88 far 0 73 0 - 5.8-8.6 HB3 LEU 116 - HE1 TRP 88 far 0 99 0 - 9.8-14.4 Violated in 5 structures by 0.07 A. Peak 8925 from nnoeabs.peaks (-1.11, 9.54, 128.00 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HE1 TRP 88 OK 97 97 100 100 2.7-4.3 8830=66, 8828/2.8=58...(29) Violated in 1 structures by 0.00 A. Peak 8934 from nnoeabs.peaks (1.92, 7.54, 118.45 ppm; 4.45 A): 3 out of 19 assignments used, quality = 0.98: HB2 LYS 86 + H TRP 88 OK 92 98 100 94 4.1-4.7 6992/7008=66...(8) HB2 ARG 89 + H TRP 88 OK 65 99 100 66 4.8-5.7 7032/7024=47...(7) QE MET 68 + H LEU 95 OK 38 53 80 90 4.3-6.6 8420/3.0=49, ~10942=29...(16) HB3 ARG 89 - H TRP 88 poor 19 71 45 60 4.9-6.6 4.4/7024=42...(6) HB3 LEU 69 - H LEU 95 poor 15 49 30 - 4.6-10.4 HB2 LYS 24 - H LEU 95 poor 14 41 35 - 3.6-15.8 HG13 ILE 83 - H TRP 88 far 10 97 10 - 5.5-7.4 HG2 PRO 12 - H LEU 95 far 3 68 5 - 4.9-20.7 HG3 PRO 12 - H LEU 95 far 3 68 5 - 5.7-22.5 HB2 MET 59 - H LEU 95 far 3 66 5 - 5.7-10.1 HB3 GLN 111 - H LEU 95 far 0 37 0 - 6.3-14.2 HB2 GLN 62 - H LEU 95 far 0 68 0 - 6.9-11.7 HB3 PRO 98 - H LEU 95 far 0 39 0 - 7.3-11.7 HB ILE 101 - H LEU 95 far 0 42 0 - 8.0-14.5 HB3 ARG 89 - H LEU 95 far 0 41 0 - 8.6-10.8 HB3 LEU 69 - H TRP 88 far 0 83 0 - 8.7-12.1 HB2 ARG 89 - H LEU 95 far 0 65 0 - 8.8-10.4 HB ILE 101 - H TRP 88 far 0 73 0 - 9.7-14.3 QE MET 68 - H TRP 88 far 0 87 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 8953 from nnoeabs.peaks (1.43, 7.75, 117.84 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HG12 ILE 91 + H GLU 90 OK 99 99 100 100 3.4-4.6 7057/7048=80...(24) HG3 LYS 93 - H GLU 90 far 8 85 10 - 3.5-9.3 HB2 LYS 76 - H GLU 90 far 0 71 0 - 6.1-8.5 HG2 LYS 24 - H GLU 90 far 0 78 0 - 9.6-24.3 Violated in 1 structures by 0.00 A. Peak 8954 from nnoeabs.peaks (0.72, 7.75, 117.84 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.91: QD2 LEU 87 + H GLU 90 OK 87 97 90 99 2.6-5.8 2802/11690=60, 11404=53...(16) QD1 LEU 87 + H GLU 90 OK 33 97 35 97 5.0-6.3 2810/11690=46...(15) QD1 LEU 108 - H GLU 90 far 10 65 15 - 4.8-7.4 QD2 LEU 108 - H GLU 90 far 10 97 10 - 5.0-8.0 Violated in 7 structures by 0.22 A. Peak 8955 from nnoeabs.peaks (0.33, 7.75, 117.84 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + H GLU 90 OK 97 97 100 100 3.1-5.1 7059/7048=74...(26) Violated in 3 structures by 0.07 A. Peak 8956 from nnoeabs.peaks (3.70, 7.75, 117.84 ppm; 5.27 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 91 + H GLU 90 OK 100 100 100 100 5.0-5.5 2.9/7048=98...(13) HA LEU 108 - H GLU 90 far 0 89 0 - 9.9-12.5 Violated in 9 structures by 0.03 A. Peak 8959 from nnoeabs.peaks (0.77, 7.53, 120.51 ppm; 3.79 A): 4 out of 7 assignments used, quality = 0.94: QD2 LEU 72 + H ILE 91 OK 67 97 70 99 3.4-7.4 8542/7059=53...(31) QG2 VAL 73 + H ILE 91 OK 64 90 75 95 4.1-6.3 8593/7059=54...(15) QD1 LEU 72 + H ILE 91 OK 27 93 30 97 3.3-6.4 8541/7059=48...(29) QD1 LEU 108 + H ILE 91 OK 25 71 40 88 3.7-6.5 10553/7060=24...(23) QD2 LEU 95 - H ILE 91 poor 20 99 20 - 4.2-8.4 QD1 LEU 79 - H ILE 91 far 0 97 0 - 7.1-10.6 QG2 THR 74 - H ILE 91 far 0 96 0 - 8.1-10.8 Violated in 5 structures by 0.10 A. Peak 8960 from nnoeabs.peaks (1.65, 7.53, 120.51 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.97: HG2 ARG 89 + H ILE 91 OK 83 83 100 100 5.0-7.3 3.8/7047=93, ~7035=84...(12) HD3 LYS 93 + H ILE 91 OK 69 100 70 99 4.4-9.0 3078/7061=81, ~10093=63...(10) HB2 LEU 95 + H ILE 91 OK 45 83 60 91 5.6-9.7 9013/7060=30, ~9075=23...(18) HB2 MET 68 - H ILE 91 poor 5 90 25 22 7.3-10.3 8430/8959=12...(4) HB VAL 71 - H ILE 91 far 0 83 0 - 8.7-10.9 HB3 LEU 64 - H ILE 91 far 0 60 0 - 8.7-11.4 HD2 LYS 24 - H ILE 91 far 0 89 0 - 9.4-23.2 Violated in 0 structures by 0.00 A. Peak 9000 from nnoeabs.peaks (7.22, 7.53, 120.51 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.73: HE3 TRP 88 + H ILE 91 OK 73 73 100 100 3.6-4.7 8998/7056=66...(17) Violated in 2 structures by 0.01 A. Peak 9004 from nnoeabs.peaks (7.21, 8.67, 113.41 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: HE3 TRP 88 + H THR 92 OK 97 97 100 100 3.0-5.1 8998/7070=73...(13) Violated in 4 structures by 0.03 A. Peak 9007 from nnoeabs.peaks (5.02, 8.67, 113.41 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HG1 THR 92 + H THR 92 OK 100 100 100 100 2.0-3.9 3.0/7076=64, 2.8/7075=61...(18) Violated in 5 structures by 0.05 A. Peak 9010 from nnoeabs.peaks (5.03, 7.62, 120.75 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.90: HG1 THR 92 + H LYS 93 OK 90 90 100 100 1.8-3.3 3.0/7086=75, 9007/3.2=59...(14) Violated in 0 structures by 0.00 A. Peak 9012 from nnoeabs.peaks (0.77, 8.67, 113.41 ppm; 3.76 A): 4 out of 7 assignments used, quality = 0.97: QD1 LEU 108 + H THR 92 OK 69 71 100 97 1.9-5.0 10553=38, 9028/7076=35...(20) QD2 LEU 95 + H THR 92 OK 67 99 70 96 3.4-6.8 ~9067=34, ~9067=32...(28) QD2 LEU 72 + H THR 92 OK 64 97 70 94 3.6-7.4 8542/7073=42...(22) QD1 LEU 72 + H THR 92 OK 21 93 25 91 3.6-7.0 8541/7073=38...(26) QG2 VAL 73 - H THR 92 poor 18 90 20 - 5.0-6.4 QD1 LEU 79 - H THR 92 far 0 97 0 - 7.5-11.0 QG2 THR 74 - H THR 92 far 0 96 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 9013 from nnoeabs.peaks (1.66, 8.67, 113.41 ppm; 4.34 A): 3 out of 9 assignments used, quality = 0.86: HB2 LEU 95 + H THR 92 OK 54 100 55 99 4.5-7.9 ~9067=34, ~9067=33...(30) HG LEU 97 + H THR 92 OK 47 78 60 100 4.4-8.4 2.1/10136=52, ~9116=46...(27) HD3 LYS 93 + H THR 92 OK 43 97 45 100 3.7-8.2 3078/3.2=57...(22) HD2 LYS 93 - H THR 92 poor 18 90 20 - 4.1-8.5 HG2 ARG 89 - H THR 92 far 10 100 10 - 5.4-7.2 HB2 MET 68 - H THR 92 far 0 100 0 - 6.1-9.9 HB VAL 71 - H THR 92 far 0 100 0 - 9.0-10.7 HG LEU 26 - H THR 92 far 0 65 0 - 9.7-15.7 HB2 PRO 57 - H THR 92 far 0 96 0 - 9.7-14.8 Violated in 14 structures by 0.29 A. Peak 9014 from nnoeabs.peaks (1.91, 8.67, 113.41 ppm; 4.14 A): 3 out of 14 assignments used, quality = 0.94: HB3 LYS 93 + H THR 92 OK 84 89 95 100 4.3-6.2 10093=65, 1.8/10092=65...(27) HB2 ARG 89 + H THR 92 OK 44 71 65 95 5.3-6.0 3.0/7064=63, 4.4/7044=44...(12) HB3 ARG 89 + H THR 92 OK 29 99 30 97 5.0-6.1 3.0/7064=63...(14) HB3 LEU 69 - H THR 92 far 5 100 5 - 4.6-9.0 HB2 LYS 24 - H THR 92 far 0 99 0 - 6.8-19.3 HB2 MET 59 - H THR 92 far 0 97 0 - 6.8-10.2 QE MET 68 - H THR 92 far 0 100 0 - 7.0-8.9 HB ILE 101 - H THR 92 far 0 99 0 - 7.5-12.7 HB2 LYS 86 - H THR 92 far 0 99 0 - 8.5-10.6 HG13 ILE 83 - H THR 92 far 0 99 0 - 8.7-11.3 HG2 PRO 12 - H THR 92 far 0 87 0 - 8.8-21.5 HG3 PRO 12 - H THR 92 far 0 92 0 - 8.9-23.2 HB3 GLN 111 - H THR 92 far 0 97 0 - 9.1-12.6 HB2 GLN 62 - H THR 92 far 0 87 0 - 9.5-15.2 Violated in 16 structures by 0.25 A. Peak 9034 from nnoeabs.peaks (0.88, 7.62, 120.75 ppm; 5.57 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 97 + H LYS 93 OK 100 100 100 100 2.3-6.1 9116/3.6=92...(31) QD1 LEU 64 + H LYS 93 OK 41 81 75 68 5.3-7.5 8376/3.6=26...(12) QD1 ILE 101 + H LYS 93 OK 23 100 30 76 3.8-10.8 9155/10154=53...(11) QG2 ILE 101 - H LYS 93 far 5 100 5 - 7.0-11.0 QG1 VAL 63 - H LYS 93 far 0 68 0 - 8.5-12.1 QG2 ILE 56 - H LYS 93 far 0 92 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 9035 from nnoeabs.peaks (0.76, 7.62, 120.75 ppm; 4.23 A): 4 out of 6 assignments used, quality = 0.96: QD2 LEU 72 + H LYS 93 OK 70 100 75 94 3.7-7.7 8546/7096=48...(18) QD1 LEU 108 + H LYS 93 OK 58 93 65 95 4.1-6.9 10553/3.2=46...(11) QD2 LEU 95 + H LYS 93 OK 55 89 70 88 4.0-7.0 9938/10091=23...(18) QD1 LEU 72 + H LYS 93 OK 32 100 35 93 3.1-7.3 8545/7096=52...(14) QG2 VAL 73 - H LYS 93 far 0 100 0 - 7.0-8.5 QD1 LEU 79 - H LYS 93 far 0 81 0 - 9.7-13.4 Violated in 5 structures by 0.04 A. Peak 9038 from nnoeabs.peaks (3.99, 7.62, 120.75 ppm; 4.40 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 69 - H LYS 93 far 0 98 0 - 6.1-8.3 HB3 SER 100 - H LYS 93 far 0 76 0 - 8.1-13.7 HB THR 107 - H LYS 93 far 0 63 0 - 8.8-11.5 Violated in 20 structures by 2.56 A. Peak 9044 from nnoeabs.peaks (8.07, 7.81, 108.31 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H ASN 96 + H GLY 94 OK 99 99 100 100 3.2-5.2 7123/7110=81, 9097=79...(14) Violated in 5 structures by 0.11 A. Peak 9045 from nnoeabs.peaks (8.70, 7.81, 108.31 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.78: H THR 92 + H GLY 94 OK 78 78 100 100 3.7-4.9 3.2/7096=94, 3.6/9001=73...(16) Violated in 0 structures by 0.00 A. Peak 9047 from nnoeabs.peaks (1.15, 7.81, 108.31 ppm; 5.00 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 92 + H GLY 94 OK 100 100 100 100 4.9-5.9 10087=97, 7086/7096=88...(16) HB2 LEU 72 + H GLY 94 OK 94 95 100 100 4.6-6.4 3.1/8545=66, 3.2/8546=60...(22) QD1 LEU 69 + H GLY 94 OK 23 95 30 79 4.9-9.1 9894/10082=33...(10) HG LEU 64 - H GLY 94 far 0 92 0 - 7.4-10.2 QD1 LEU 26 - H GLY 94 far 0 68 0 - 7.8-12.1 HG2 LYS 76 - H GLY 94 far 0 97 0 - 7.8-10.1 QG2 THR 18 - H GLY 94 far 0 93 0 - 9.4-22.5 Violated in 1 structures by 0.00 A. Peak 9048 from nnoeabs.peaks (0.94, 7.81, 108.31 ppm; 5.63 A): 1 out of 7 assignments used, quality = 0.98: QG2 ILE 91 + H GLY 94 OK 98 98 100 100 3.9-5.8 10082=94, 3.2/9001=87...(15) HB2 LEU 108 - H GLY 94 far 5 99 5 - 6.0-10.4 HB2 LEU 64 - H GLY 94 far 4 89 5 - 4.4-12.2 QD1 LEU 29 - H GLY 94 lone 3 68 40 9 4.7-9.0 9057/7110=3...(3) QD2 LEU 29 - H GLY 94 lone 2 81 30 9 3.7-11.2 10842/7105=4, 9057/7110=1 QG1 VAL 63 - H GLY 94 far 0 60 0 - 7.7-12.6 QG2 VAL 63 - H GLY 94 far 0 98 0 - 8.1-12.6 Violated in 1 structures by 0.01 A. Peak 9049 from nnoeabs.peaks (0.77, 7.81, 108.31 ppm; 3.29 A): 3 out of 7 assignments used, quality = 0.96: QD2 LEU 72 + H GLY 94 OK 71 97 75 97 1.8-5.7 2.1/8545=40, 8546=39...(27) QD1 LEU 72 + H GLY 94 OK 67 93 75 95 1.5-5.6 8545=42, 2.1/8546=36...(24) QD2 LEU 95 + H GLY 94 OK 54 99 65 84 2.4-6.5 3151/7110=29...(23) QD1 LEU 108 - H GLY 94 far 4 71 5 - 4.3-8.6 QG2 VAL 73 - H GLY 94 far 0 90 0 - 5.9-8.1 QG2 THR 74 - H GLY 94 far 0 96 0 - 9.0-12.7 QD1 LEU 79 - H GLY 94 far 0 97 0 - 9.5-13.7 Violated in 3 structures by 0.05 A. Peak 9057 from nnoeabs.peaks (0.94, 7.54, 118.97 ppm; 4.46 A): 2 out of 9 assignments used, quality = 0.89: QG2 ILE 91 + H LEU 95 OK 84 93 100 90 3.4-5.8 10082/7110=46, 2962=29...(17) QG2 ILE 91 + H TRP 88 OK 32 58 55 100 5.2-6.5 8976/3.0=68, 8974/4.0=47...(31) HB2 LEU 108 - H TRP 88 far 6 61 10 - 5.9-8.9 HB2 LEU 108 - H LEU 95 far 5 96 5 - 4.6-10.0 QD1 LEU 29 - H LEU 95 lone 4 81 40 14 3.3-8.1 8070/9098=4...(5) HB2 LEU 64 - H LEU 95 far 4 78 5 - 3.5-10.4 QD2 LEU 29 - H LEU 95 lone 2 68 35 8 2.6-9.6 10842/7116=5, 10842/3.9=2 QG2 VAL 63 - H LEU 95 far 0 93 0 - 7.1-11.4 HG3 ARG 35 - H LEU 95 far 0 83 0 - 9.7-14.7 Violated in 10 structures by 0.19 A. Peak 9058 from nnoeabs.peaks (1.15, 7.54, 118.97 ppm; 4.69 A): 4 out of 11 assignments used, quality = 1.00: QG2 THR 92 + H LEU 95 OK 100 100 100 100 4.7-5.4 11420/9098=65...(26) HB2 LEU 72 + H LEU 95 OK 60 95 70 91 4.3-7.1 3.2/7119=31, 3.1/9913=30...(19) QG2 THR 92 + H TRP 88 OK 60 68 90 98 4.5-7.3 9032/4.0=57...(20) QD1 LEU 69 + H LEU 95 OK 57 95 65 93 4.0-8.1 9893/3.9=50...(19) HG LEU 64 - H LEU 95 poor 18 92 20 - 5.8-8.7 HG2 LYS 76 - H TRP 88 far 3 62 5 - 6.1-8.1 QD1 LEU 69 - H TRP 88 far 3 60 5 - 5.8-9.7 QD1 LEU 26 - H LEU 95 far 0 68 0 - 6.5-10.5 HB2 LEU 72 - H TRP 88 far 0 60 0 - 7.7-10.0 HG2 LYS 76 - H LEU 95 far 0 97 0 - 8.4-12.0 QG2 THR 18 - H LEU 95 far 0 93 0 - 8.6-21.8 Violated in 1 structures by 0.01 A. Peak 9060 from nnoeabs.peaks (1.90, 7.54, 118.97 ppm; 4.55 A): 4 out of 19 assignments used, quality = 1.00: HB3 LYS 93 + H LEU 95 OK 98 99 100 98 4.8-5.7 3044/7110=79...(12) QE MET 68 + H LEU 95 OK 75 97 80 96 4.3-6.6 8420/3.0=60, ~10942=30...(16) HB2 LYS 86 + H TRP 88 OK 43 51 100 84 4.1-4.7 6992/4.6=37, 1.8/2692=30...(8) HB3 LEU 69 + H LEU 95 OK 23 99 30 78 4.6-10.4 8470/7120=31...(17) HB3 ARG 89 - H TRP 88 poor 14 67 45 47 4.9-6.6 3.0/10069=22...(6) HG13 ILE 83 - H TRP 88 far 5 54 10 - 5.5-7.4 HB2 LYS 24 - H LEU 95 lone 4 100 35 12 3.6-15.8 8009/3.5=4, 10109/3.5=4 HB2 MET 59 - H LEU 95 far 4 78 5 - 5.7-10.1 HG3 PRO 12 - H LEU 95 far 3 68 5 - 5.7-22.5 HG2 PRO 12 - H LEU 95 far 3 60 5 - 4.9-20.7 HB3 GLN 111 - H LEU 95 far 0 100 0 - 6.3-14.2 HB2 GLN 62 - H LEU 95 far 0 60 0 - 6.9-11.7 HB ILE 101 - H LEU 95 far 0 100 0 - 8.0-14.5 HB3 ARG 89 - H LEU 95 far 0 100 0 - 8.6-10.8 HB3 LEU 69 - H TRP 88 far 0 65 0 - 8.7-12.1 HB3 LYS 93 - H TRP 88 far 0 66 0 - 8.9-11.1 HB ILE 101 - H TRP 88 far 0 67 0 - 9.7-14.3 HB2 ARG 144 - H TRP 88 far 0 41 0 - 9.9-27.2 QE MET 68 - H TRP 88 far 0 63 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 9086 from nnoeabs.peaks (3.66, 8.08, 116.13 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: HA THR 92 + H ASN 96 OK 99 99 100 100 1.9-4.9 9101/7149=53...(23) HA2 GLY 94 + H ASN 96 OK 65 78 85 98 4.1-6.1 1.8/9087=68, 3.5/7123=65...(12) HD3 PRO 12 - H ASN 96 far 5 95 5 - 5.0-20.5 Violated in 2 structures by 0.05 A. Peak 9087 from nnoeabs.peaks (3.96, 8.08, 116.13 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.93: HA3 GLY 94 + H ASN 96 OK 93 100 95 98 3.9-6.2 3.5/7123=72, 3.0/9097=63...(9) HA LEU 29 - H ASN 96 far 0 89 0 - 5.8-12.2 HA ALA 60 - H ASN 96 far 0 100 0 - 8.1-13.0 HA PHE 106 - H ASN 96 far 0 100 0 - 9.6-16.3 Violated in 17 structures by 0.60 A. Peak 9088 from nnoeabs.peaks (1.27, 8.08, 116.13 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 97 + H ASN 96 OK 96 97 100 100 4.0-6.1 7157/7149=84...(18) QB ALA 104 - H ASN 96 poor 19 95 20 - 4.3-7.9 QG2 THR 99 - H ASN 96 far 0 98 0 - 6.6-8.8 QG2 THR 102 - H ASN 96 far 0 100 0 - 9.2-14.7 Violated in 9 structures by 0.29 A. Peak 9089 from nnoeabs.peaks (1.16, 8.08, 116.13 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.99: QG2 THR 92 + H ASN 96 OK 99 99 100 100 4.0-5.9 11420/7149=87...(21) QD1 LEU 69 + H ASN 96 OK 45 100 50 89 3.5-9.5 9893/7125=61...(12) HG LEU 64 - H ASN 96 poor 19 73 35 75 5.2-9.5 2.1/10138=28...(10) HB2 LEU 72 - H ASN 96 far 15 100 15 - 5.5-9.5 HB3 LEU 108 - H ASN 96 poor 15 73 20 - 2.5-11.9 QD1 LEU 26 - H ASN 96 far 4 89 5 - 6.4-11.4 QG2 THR 18 - H ASN 96 far 0 76 0 - 7.0-20.3 HG2 LYS 76 - H ASN 96 far 0 100 0 - 9.9-14.3 Violated in 10 structures by 0.13 A. Peak 9094 from nnoeabs.peaks (0.91, 7.60, 113.11 ppm; 6.57 A): 2 out of 8 assignments used, quality = 0.56: QD2 LEU 29 + HD22 ASN 96 OK 34 100 50 68 1.0-12.4 8067/3.5=67 QG1 VAL 63 + HD22 ASN 96 OK 34 99 40 85 4.8-11.9 10935/7146=83, 10932/3.5=12 QG2 VAL 63 - HD22 ASN 96 lone 4 95 35 11 5.0-12.4 11306/4.4=9 HB2 LEU 108 - HD22 ASN 96 lone 1 92 30 4 3.2-15.2 10399/7146=2 QD1 ILE 101 - HD22 ASN 96 lone 1 63 35 4 3.8-11.2 9155/10154=2 HB2 LEU 64 - HD22 ASN 96 lone 1 100 35 2 4.2-13.8 QG2 ILE 91 - HD22 ASN 96 lone 1 95 25 2 4.0-10.8 QG1 VAL 53 - HD22 ASN 96 far 0 99 0 - 8.9-19.7 Violated in 11 structures by 0.99 A. Peak 9097 from nnoeabs.peaks (7.83, 8.08, 116.13 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.86: H GLY 94 + H ASN 96 OK 86 87 100 99 3.2-5.2 9044=66, 7110/7123=61...(14) H LEU 26 - H ASN 96 far 0 100 0 - 7.7-12.6 H TYR 27 - H ASN 96 far 0 97 0 - 8.4-13.0 H THR 110 - H ASN 96 far 0 99 0 - 8.7-17.1 H TRP 17 - H ASN 96 far 0 99 0 - 9.5-20.1 Violated in 7 structures by 0.19 A. Peak 9098 from nnoeabs.peaks (7.54, 7.65, 117.93 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.73: H LEU 95 + H LEU 97 OK 73 100 75 98 3.8-5.7 7123/7149=69...(16) H ILE 91 - H LEU 97 far 0 100 0 - 7.4-10.0 H TRP 88 - H LEU 97 far 0 100 0 - 9.2-13.6 Violated in 20 structures by 0.91 A. Peak 9099 from nnoeabs.peaks (4.24, 7.65, 117.93 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.99: HB THR 92 + H LEU 97 OK 99 100 100 99 1.9-5.0 2.1/11420=62...(26) HA LYS 93 + H LEU 97 OK 22 73 35 86 3.2-6.2 10090/7149=31...(12) HB THR 99 - H LEU 97 far 4 73 5 - 4.3-8.8 HA ILE 101 - H LEU 97 far 0 60 0 - 6.3-11.6 HA THR 102 - H LEU 97 far 0 65 0 - 7.2-14.9 HB THR 102 - H LEU 97 far 0 98 0 - 8.8-15.3 Violated in 9 structures by 0.20 A. Peak 9100 from nnoeabs.peaks (3.90, 7.65, 117.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + H LEU 97 OK 100 100 100 100 4.1-5.1 1.8/9102=74, 3233/2.9=71...(20) HA TYR 112 - H LEU 97 far 0 95 0 - 7.5-14.4 Violated in 19 structures by 0.55 A. Peak 9101 from nnoeabs.peaks (3.65, 7.65, 117.93 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: HA THR 92 + H LEU 97 OK 100 100 100 100 2.7-5.2 3006/11420=63...(23) HD3 PRO 12 - H LEU 97 lone 1 100 30 2 3.7-19.6 HA2 GLY 94 - H LEU 97 far 0 93 0 - 6.4-8.6 Violated in 6 structures by 0.20 A. Peak 9102 from nnoeabs.peaks (3.42, 7.65, 117.93 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + H LEU 97 OK 100 100 100 100 4.1-5.1 9104=81, 1.8/9100=79...(22) HB3 TYR 112 - H LEU 97 far 0 95 0 - 6.4-15.2 Violated in 19 structures by 0.54 A. Peak 9166 from nnoeabs.peaks (1.92, 7.73, 114.05 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.54: HB ILE 101 + H SER 100 OK 54 85 70 90 3.5-6.3 3.9/7181=50, ~9162=26...(13) HB2 MET 59 - H SER 100 far 5 100 5 - 5.7-10.0 HB3 ARG 89 - H SER 100 far 4 83 5 - 5.5-10.6 HB3 LYS 93 - H SER 100 far 3 60 5 - 5.2-11.9 HG3 PRO 12 - H SER 100 far 0 100 0 - 6.0-19.0 HG2 PRO 12 - H SER 100 far 0 99 0 - 6.6-18.0 HB2 GLN 62 - H SER 100 far 0 99 0 - 7.2-12.0 HB2 ARG 89 - H SER 100 far 0 95 0 - 7.2-11.9 HB2 LYS 24 - H SER 100 far 0 83 0 - 8.1-21.8 QE MET 68 - H SER 100 far 0 95 0 - 10.0-16.0 Violated in 14 structures by 0.96 A. Peak 9167 from nnoeabs.peaks (2.36, 7.73, 114.05 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.87: HB2 PRO 98 + H SER 100 OK 87 89 100 98 2.3-5.2 10145=68, 3265/4.6=49...(11) HG3 MET 11 - H SER 100 far 10 97 10 - 2.5-21.7 HG2 MET 59 - H SER 100 far 8 85 10 - 6.1-9.4 HG3 MET 59 - H SER 100 far 0 76 0 - 6.7-10.0 Violated in 1 structures by 0.02 A. Peak 9192 from nnoeabs.peaks (1.15, 8.00, 124.10 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 92 + H ALA 104 OK 98 98 100 100 4.1-5.8 9197/2.9=90...(13) QB ALA 105 + H ALA 104 OK 65 65 100 100 4.2-4.8 2.9/7225=79, ~9198=49...(14) QD1 LEU 69 - H ALA 104 far 0 81 0 - 8.1-11.8 HG LEU 64 - H ALA 104 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 9193 from nnoeabs.peaks (0.90, 8.00, 124.10 ppm; 3.59 A): 2 out of 6 assignments used, quality = 0.99: QG2 ILE 101 + H ALA 104 OK 91 92 100 99 1.7-4.9 10181/2.9=48...(35) QD1 ILE 101 + H ALA 104 OK 90 96 95 99 1.9-5.3 3.1/10604=44...(34) QD1 LEU 97 - H ALA 104 poor 17 89 25 75 4.0-8.4 3226/2.9=19...(19) HB2 LEU 64 - H ALA 104 far 0 81 0 - 7.8-11.7 QG2 ILE 91 - H ALA 104 far 0 60 0 - 8.9-10.8 QG2 VAL 63 - H ALA 104 far 0 60 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 9206 from nnoeabs.peaks (4.23, 8.00, 124.10 ppm; 4.29 A): 3 out of 5 assignments used, quality = 0.98: HA ILE 101 + H ALA 104 OK 86 90 95 100 4.3-5.9 3.2/10604=61...(27) HA THR 102 + H ALA 104 OK 84 93 95 94 3.8-5.8 10186/3.6=54, 10185=35...(11) HB THR 102 + H ALA 104 OK 21 100 25 84 4.6-7.0 3.0/10185=37...(9) HB THR 92 - H ALA 104 far 9 92 10 - 5.2-8.1 HA LYS 93 - H ALA 104 far 0 97 0 - 9.4-12.6 Violated in 5 structures by 0.07 A. Peak 9207 from nnoeabs.peaks (3.98, 8.25, 118.38 ppm; 4.53 A): 3 out of 6 assignments used, quality = 0.89: HA PHE 106 + H ALA 105 OK 71 71 100 100 5.1-5.6 3.0/7235=86, 3.6/7231=69...(13) HB2 SER 103 + H ALA 105 OK 38 63 65 94 3.9-6.3 3.0/9209=68, 4.6/7225=52...(10) HB3 SER 103 + H ALA 105 OK 37 81 50 92 4.0-6.9 3.0/9209=68, 4.6/7225=52...(7) HB3 SER 100 - H ALA 105 far 0 63 0 - 7.7-11.4 HA ALA 60 - H ALA 105 far 0 65 0 - 9.4-12.0 HA LEU 69 - H ALA 105 far 0 93 0 - 9.9-11.4 Violated in 12 structures by 0.19 A. Peak 9208 from nnoeabs.peaks (4.23, 8.25, 118.38 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.51: HB THR 92 + H ALA 105 OK 39 89 45 97 4.6-7.6 10148=64, ~9011=54...(12) HA THR 102 + H ALA 105 OK 21 96 25 86 4.8-8.4 10186/9209=60...(8) HA ILE 101 - H ALA 105 far 0 93 0 - 7.0-8.7 HB THR 102 - H ALA 105 far 0 99 0 - 7.1-9.8 HA LYS 93 - H ALA 105 far 0 98 0 - 9.0-11.8 Violated in 17 structures by 0.86 A. Peak 9209 from nnoeabs.peaks (4.47, 8.25, 118.38 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.96: HA SER 103 + H ALA 105 OK 96 100 100 96 3.4-4.7 3.6/7225=59...(10) Violated in 10 structures by 0.15 A. Peak 9216 from nnoeabs.peaks (4.48, 7.70, 117.43 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.94: HA SER 103 + H PHE 106 OK 94 95 100 99 3.0-4.3 9209/7235=62...(12) Violated in 0 structures by 0.00 A. Peak 9217 from nnoeabs.peaks (0.88, 8.25, 118.38 ppm; 4.36 A): 3 out of 6 assignments used, quality = 0.88: QD1 ILE 101 + H ALA 105 OK 62 100 65 96 4.0-7.1 10129/7227=50, 10172=30...(17) QG2 ILE 101 + H ALA 105 OK 54 100 55 98 3.9-7.2 10181/7227=63...(15) QD1 LEU 97 + H ALA 105 OK 33 100 35 95 3.9-7.8 9220/7229=72...(16) QD1 LEU 64 - H ALA 105 far 0 81 0 - 6.0-10.4 QG2 ILE 83 - H ALA 105 far 0 71 0 - 8.1-10.8 QG2 ILE 136 - H ALA 105 far 0 100 0 - 8.9-13.6 Violated in 1 structures by 0.01 A. Peak 9218 from nnoeabs.peaks (0.77, 8.25, 118.38 ppm; 4.86 A): 1 out of 6 assignments used, quality = 0.81: QD1 LEU 108 + H ALA 105 OK 81 81 100 100 2.8-4.8 10231/7227=63...(27) QD2 LEU 95 - H ALA 105 far 0 97 0 - 7.1-10.8 QG2 VAL 73 - H ALA 105 far 0 96 0 - 7.5-9.5 QD2 LEU 72 - H ALA 105 far 0 99 0 - 8.8-13.0 QD1 LEU 79 - H ALA 105 far 0 93 0 - 9.2-11.6 QD1 ILE 136 - H ALA 105 far 0 97 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 9224 from nnoeabs.peaks (1.63, 8.25, 118.38 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.83: HG LEU 108 + H ALA 105 OK 71 71 100 100 3.4-6.3 2.1/9218=100, ~9260=88...(24) HB2 LEU 97 + H ALA 105 OK 42 65 65 99 4.3-10.5 ~9220=78, 3.2/10134=54...(13) HB3 LEU 64 - H ALA 105 far 9 90 10 - 7.1-10.8 HD3 LYS 93 - H ALA 105 far 4 87 5 - 5.4-14.8 HB2 PRO 57 - H ALA 105 far 0 89 0 - 8.7-12.7 HB2 LEU 87 - H ALA 105 far 0 89 0 - 9.5-11.1 HG13 ILE 136 - H ALA 105 far 0 81 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 9225 from nnoeabs.peaks (0.90, 7.70, 117.43 ppm; 5.09 A): 3 out of 6 assignments used, quality = 0.90: QD1 ILE 101 + H PHE 106 OK 75 96 85 92 4.5-7.3 10129/9226=52...(10) QG2 ILE 101 + H PHE 106 OK 48 92 55 95 4.3-7.9 10181/9226=58...(13) QD1 LEU 97 + H PHE 106 OK 22 89 30 81 5.3-9.3 9220/7237=49...(9) QG2 ILE 136 - H PHE 106 far 0 92 0 - 6.8-11.6 QG2 ILE 91 - H PHE 106 far 0 60 0 - 8.2-10.3 HB2 LEU 64 - H PHE 106 far 0 81 0 - 8.2-12.2 Violated in 3 structures by 0.05 A. Peak 9226 from nnoeabs.peaks (1.30, 7.70, 117.43 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.80: QB ALA 104 + H PHE 106 OK 80 81 100 100 3.8-4.7 2.1/7234=65...(16) HG12 ILE 83 - H PHE 106 far 0 100 0 - 8.6-11.0 HG12 ILE 58 - H PHE 106 far 0 89 0 - 10.0-16.8 Violated in 8 structures by 0.11 A. Peak 9229 from nnoeabs.peaks (2.97, 8.25, 118.38 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 106 + H ALA 105 OK 81 81 100 100 4.3-5.4 9228/7229=78...(18) HE2 LYS 93 - H ALA 105 far 0 76 0 - 7.3-16.4 HA VAL 82 - H ALA 105 far 0 98 0 - 9.7-11.5 Violated in 19 structures by 0.50 A. Peak 9237 from nnoeabs.peaks (0.75, 8.15, 118.33 ppm; 4.62 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + H THR 107 OK 99 99 100 100 2.9-5.4 3509/3.2=72...(32) QD2 LEU 108 + H THR 107 OK 72 76 95 100 2.3-6.2 ~3509=46, 2.1/9239=35...(27) QD2 LEU 95 - H THR 107 far 0 73 0 - 7.3-11.5 QD1 ILE 136 - H THR 107 far 0 100 0 - 7.5-11.3 QG2 VAL 73 - H THR 107 far 0 100 0 - 7.5-10.6 QD1 LEU 79 - H THR 107 far 0 63 0 - 8.0-10.6 QD2 LEU 72 - H THR 107 far 0 99 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 9238 from nnoeabs.peaks (0.91, 8.15, 118.33 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB2 LEU 108 + H THR 107 OK 81 81 100 100 5.8-6.3 ~3509=73, 4.4/7282=65...(23) QD1 ILE 101 + H THR 107 OK 76 78 100 97 3.9-6.6 9225/7244=47...(14) QG2 ILE 101 + H THR 107 OK 69 71 100 97 3.9-7.5 9169/7247=37...(18) QD1 LEU 97 + H THR 107 OK 54 65 90 91 4.4-9.4 9220/10211=28...(19) HB2 LEU 64 + H THR 107 OK 47 97 55 89 6.6-9.6 ~9841=32, ~8369=29...(14) QG2 ILE 91 - H THR 107 poor 19 85 45 49 7.6-10.7 3495/9239=21...(6) QG2 ILE 136 - H THR 107 lone 1 71 45 5 6.9-10.6 10331/3.6=1, 9242/3.0=1 QG2 VAL 63 - H THR 107 far 0 85 0 - 8.5-12.9 QG1 VAL 63 - H THR 107 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 9239 from nnoeabs.peaks (1.60, 8.15, 118.33 ppm; 5.32 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 108 + H THR 107 OK 99 99 100 100 3.6-6.0 ~3509=60, 2.1/9237=52...(27) HG3 ARG 109 + H THR 107 OK 49 78 85 74 4.7-7.3 4.3/7282=39...(10) HB2 LEU 97 + H THR 107 OK 20 100 25 81 5.8-11.7 9201/10191=28...(18) HB3 LEU 64 - H THR 107 far 5 90 5 - 6.5-9.1 HG3 ARG 144 - H THR 107 far 0 90 0 - 8.5-19.7 HG2 ARG 144 - H THR 107 far 0 100 0 - 9.4-20.0 Violated in 1 structures by 0.01 A. Peak 9240 from nnoeabs.peaks (2.01, 8.15, 118.33 ppm; 6.27 A): 2 out of 4 assignments used, quality = 0.98: HB2 GLN 111 + H THR 107 OK 87 97 95 94 5.4-8.7 9251/7259=50...(11) QE MET 59 + H THR 107 OK 82 87 95 100 2.5-8.0 10197/7247=86...(18) QE MET 11 - H THR 107 far 5 100 5 - 4.9-17.8 QE MET 113 - H THR 107 far 5 92 5 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 9269 from nnoeabs.peaks (6.84, 7.34, 118.51 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 88 + H ARG 109 OK 93 93 100 100 3.4-5.4 9267/2.9=79...(21) Violated in 2 structures by 0.04 A. Peak 9282 from nnoeabs.peaks (2.77, 7.82, 114.50 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 111 + H THR 110 OK 96 97 100 98 3.2-6.9 7362/7317=57...(9) HE2 LYS 114 + H THR 110 OK 80 97 90 92 5.3-8.5 9287/3599=42...(10) HG3 MET 113 + H THR 110 OK 77 81 95 100 3.8-8.4 ~3591=80, ~3591=79...(22) Violated in 0 structures by 0.00 A. Peak 9296 from nnoeabs.peaks (1.18, 9.19, 121.48 ppm; 5.32 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 108 + H TYR 112 OK 98 100 100 98 4.4-6.2 4.4/10557=49...(17) QD1 LEU 69 + H TYR 112 OK 87 87 100 100 2.5-5.9 2.1/9919=72...(27) HG13 ILE 56 - H TYR 112 far 5 90 5 - 6.2-11.6 QD1 LEU 26 - H TYR 112 far 0 100 0 - 6.9-10.8 HG12 ILE 56 - H TYR 112 far 0 89 0 - 7.9-11.9 HB2 LEU 72 - H TYR 112 far 0 87 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 9297 from nnoeabs.peaks (1.00, 9.19, 121.48 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 69 + H TYR 112 OK 91 97 95 98 2.4-5.4 8459/7368=38, 9878=32...(24) QD1 LEU 116 + H TYR 112 OK 72 97 75 98 3.8-6.3 10223/2.9=53...(26) QD2 LEU 116 - H TYR 112 far 5 98 5 - 5.2-7.7 HG12 ILE 136 - H TYR 112 far 0 98 0 - 7.0-9.3 Violated in 2 structures by 0.02 A. Peak 9298 from nnoeabs.peaks (0.78, 9.19, 121.48 ppm; 4.01 A): 1 out of 8 assignments used, quality = 0.48: QD1 LEU 79 + H TYR 112 OK 48 100 50 95 4.0-7.6 8719/4.5=45, 9931=33...(16) QD1 ILE 136 - H TYR 112 far 4 71 5 - 4.4-7.8 QG2 VAL 73 - H TYR 112 far 3 68 5 - 5.5-7.3 QD2 LEU 95 - H TYR 112 far 0 100 0 - 6.0-10.7 QD2 LEU 72 - H TYR 112 far 0 83 0 - 7.8-11.8 QG2 THR 74 - H TYR 112 far 0 100 0 - 8.9-13.8 QG1 VAL 80 - H TYR 112 far 0 92 0 - 9.4-11.8 QD1 LEU 72 - H TYR 112 far 0 73 0 - 10.0-12.8 Violated in 20 structures by 1.63 A. Peak 9299 from nnoeabs.peaks (0.64, 9.19, 121.48 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 64 + H TYR 112 OK 92 93 100 98 2.6-5.0 1847=45, 11244/3.6=41...(24) QD2 LEU 79 + H TYR 112 OK 33 68 50 97 4.2-7.3 2.1/9298=76...(15) QD2 LEU 66 - H TYR 112 poor 15 76 20 - 5.1-6.7 QD1 ILE 83 - H TYR 112 poor 12 60 20 - 5.2-7.1 QD2 LEU 39 - H TYR 112 far 0 78 0 - 7.3-11.1 QD1 LEU 126 - H TYR 112 far 0 99 0 - 7.9-13.3 Violated in 6 structures by 0.06 A. Peak 9311 from nnoeabs.peaks (7.17, 7.38, 115.73 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.97: QE TYR 115 + H LYS 114 OK 94 99 95 100 4.1-6.0 7432/7412=56...(20) QD TYR 117 + H LYS 114 OK 54 81 70 95 4.7-7.1 10185/3.6=51...(14) QD TYR 117 - H ARG 49 lone 4 80 30 15 4.2-8.3 10720/5.0=7, 2.7/8197=3...(4) QD PHE 106 - H LYS 114 far 0 60 0 - 8.4-12.1 QE TYR 115 - H ARG 49 far 0 98 0 - 9.2-11.5 Violated in 13 structures by 0.24 A. Peak 9312 from nnoeabs.peaks (8.40, 7.38, 115.73 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.95: H LEU 116 + H LYS 114 OK 79 87 100 91 3.2-5.0 7435/7412=57, 9404=42...(13) H TYR 117 + H LYS 114 OK 78 100 85 92 3.4-7.6 9406/4.6=37, 9387/3.6=33...(13) H TYR 117 - H ARG 49 far 0 100 0 - 7.6-10.7 H LEU 116 - H ARG 49 far 0 86 0 - 7.7-10.5 Violated in 2 structures by 0.03 A. Peak 9313 from nnoeabs.peaks (1.66, 8.87, 118.99 ppm; 5.11 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 114 + H MET 113 OK 99 99 100 100 4.3-6.5 3742/3.0=92, ~6457=70...(15) HG13 ILE 136 + H MET 113 OK 76 100 90 84 4.3-6.9 2.1/9316=37, ~10332=36...(12) HB2 LEU 95 - H MET 113 far 0 99 0 - 6.7-16.3 HB2 PRO 57 - H MET 113 far 0 99 0 - 7.3-11.8 HG2 ARG 140 - H MET 113 far 0 100 0 - 7.9-10.6 HB2 ARG 145 - H MET 113 far 0 97 0 - 8.3-20.0 HG2 ARG 124 - H MET 113 far 0 100 0 - 8.6-13.9 HG LEU 97 - H MET 113 far 0 68 0 - 9.8-17.2 Violated in 6 structures by 0.08 A. Peak 9315 from nnoeabs.peaks (1.00, 8.87, 118.99 ppm; 4.51 A): 4 out of 5 assignments used, quality = 0.99: QD2 LEU 69 + H MET 113 OK 90 99 95 96 4.1-6.7 8459/7381=56...(13) QD1 LEU 116 + H MET 113 OK 80 93 90 95 4.0-6.4 10223/3.6=59...(11) QG2 THR 110 + H MET 113 OK 59 60 100 98 4.3-5.3 3.2/7374=67...(13) HG12 ILE 136 + H MET 113 OK 30 95 35 90 4.6-7.1 9333/3722=35...(15) QD2 LEU 116 - H MET 113 far 15 100 15 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 9316 from nnoeabs.peaks (0.78, 8.87, 118.99 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 79 + H MET 113 OK 95 100 95 100 3.2-5.8 2.1/9317=78...(21) QD1 ILE 136 + H MET 113 OK 65 71 100 92 3.5-5.6 9331/3722=51...(22) QG2 VAL 73 - H MET 113 far 10 68 15 - 5.3-7.3 QD2 LEU 95 - H MET 113 far 0 100 0 - 7.2-11.9 QG1 VAL 80 - H MET 113 far 0 92 0 - 7.9-9.7 QG2 THR 74 - H MET 113 far 0 100 0 - 8.0-13.0 QD2 LEU 72 - H MET 113 far 0 83 0 - 8.7-12.7 QD2 LEU 126 - H MET 113 far 0 98 0 - 9.1-12.7 Violated in 5 structures by 0.04 A. Peak 9317 from nnoeabs.peaks (0.63, 8.87, 118.99 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 79 + H MET 113 OK 92 97 95 100 2.4-5.6 8729/3.0=52...(24) QD2 LEU 64 - H MET 113 poor 20 100 20 - 4.6-7.2 QD1 LEU 126 - H MET 113 far 0 99 0 - 7.0-11.6 Violated in 12 structures by 0.41 A. Peak 9368 from nnoeabs.peaks (0.59, 8.12, 110.38 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.74: QD1 LEU 66 + H TYR 115 OK 74 87 90 95 3.5-5.9 10294/7435=41...(12) QD1 ILE 56 - H TYR 115 far 10 100 10 - 5.2-8.5 QD2 LEU 79 - H TYR 115 far 4 71 5 - 5.4-7.4 QD1 LEU 132 - H TYR 115 far 0 99 0 - 6.3-8.8 Violated in 17 structures by 0.55 A. Peak 9369 from nnoeabs.peaks (1.02, 8.12, 110.38 ppm; 4.12 A): 5 out of 6 assignments used, quality = 0.99: QD2 LEU 116 + H TYR 115 OK 87 97 95 95 3.5-5.8 5.0/7435=43...(16) QG2 THR 110 + H TYR 115 OK 75 95 85 94 4.4-6.1 9278/7431=48...(11) QD1 LEU 116 + H TYR 115 OK 48 57 95 89 4.1-6.2 4.6/7435=49...(14) QD2 LEU 69 + H TYR 115 OK 32 97 45 73 4.4-8.9 8478/9368=50...(11) HB2 LEU 116 + H TYR 115 OK 27 87 35 88 4.0-6.6 3.9/7435=59...(11) HG12 ILE 136 - H TYR 115 far 0 60 0 - 6.1-11.3 Violated in 1 structures by 0.00 A. Peak 9370 from nnoeabs.peaks (2.41, 8.12, 110.38 ppm; 5.76 A): 2 out of 8 assignments used, quality = 1.00: QE MET 46 + H TYR 115 OK 99 99 100 100 2.6-4.2 10696/3.0=98, 10479=98...(17) HG2 MET 46 + H TYR 115 OK 77 81 95 100 4.8-7.4 3.3/10685=84, ~10696=63...(14) HG3 GLN 25 - H TYR 115 far 0 99 0 - 8.7-20.0 HG3 GLN 133 - H TYR 115 far 0 97 0 - 8.8-13.7 HG2 GLN 47 - H TYR 115 far 0 90 0 - 9.1-12.4 HB3 PRO 118 - H TYR 115 far 0 98 0 - 9.4-11.5 HG2 GLN 133 - H TYR 115 far 0 96 0 - 9.5-14.1 HG3 GLN 47 - H TYR 115 far 0 90 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 9379 from nnoeabs.peaks (3.27, 8.38, 115.59 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.96: HB2 TYR 112 + H LEU 116 OK 96 96 100 100 5.0-6.6 2.9/9381=100...(8) HD2 ARG 89 - H SER 103 poor 8 41 20 - 6.2-14.2 HD2 PRO 52 - H LEU 116 far 0 98 0 - 9.0-11.2 HB3 TRP 17 - H SER 103 far 0 28 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 9380 from nnoeabs.peaks (3.43, 8.38, 115.59 ppm; 5.86 A): 3 out of 5 assignments used, quality = 0.98: HB2 TYR 117 + H LEU 116 OK 90 92 100 98 3.6-6.2 9408/10288=42...(15) HB3 TYR 112 + H LEU 116 OK 73 73 100 100 5.0-6.7 2.9/9381=97...(6) HA LEU 42 + H LEU 116 OK 39 96 50 81 6.4-8.0 3.9/11435=59...(3) HD2 PRO 98 - H SER 103 poor 12 48 25 - 6.5-10.3 HB3 PHE 45 - H LEU 116 far 3 65 5 - 5.5-11.9 Violated in 0 structures by 0.00 A. Peak 9381 from nnoeabs.peaks (3.92, 8.38, 115.59 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.95: HA TYR 112 + H LEU 116 OK 95 97 100 99 2.8-5.0 10245=59, 7415/7435=42...(18) HA MET 46 - H LEU 116 far 8 78 10 - 4.6-7.5 HD3 PRO 98 - H SER 103 far 0 30 0 - 6.9-9.8 Violated in 7 structures by 0.12 A. Peak 9382 from nnoeabs.peaks (4.00, 8.38, 115.59 ppm; 4.51 A): 3 out of 7 assignments used, quality = 1.00: HA MET 113 + H LEU 116 OK 94 99 100 95 2.6-4.9 3.6/9404=46...(11) HA LYS 114 + H LEU 116 OK 93 99 100 94 3.8-5.6 3.6/7435=74, 3.0/9404=51...(10) HB2 SER 103 + H SER 103 OK 50 50 100 100 3.0-3.9 4.1=100 HB THR 107 - H SER 103 poor 12 46 75 35 4.6-7.3 7218/4.6=20...(6) HB3 SER 100 - H SER 103 far 0 50 0 - 6.6-10.4 HA LEU 69 - H LEU 116 far 0 99 0 - 8.2-11.6 HA VAL 63 - H SER 103 far 0 36 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 9384 from nnoeabs.peaks (2.22, 8.40, 120.32 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.71: HB2 MET 113 + H TYR 117 OK 52 63 95 88 3.9-7.4 3.0/10186=58...(6) HB2 MET 46 + H TYR 117 OK 39 63 85 73 3.7-8.1 4.2/10478=66...(6) Violated in 2 structures by 0.06 A. Peak 9385 from nnoeabs.peaks (2.53, 8.40, 120.32 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 9386 from nnoeabs.peaks (2.69, 8.40, 120.32 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.87: HB3 TYR 115 + H TYR 117 OK 87 100 90 97 4.1-7.0 4.0/9406=55, 2.9/9390=54...(15) HB3 CYS 121 - H TYR 117 far 8 83 10 - 4.7-12.4 HB2 PHE 43 - H TYR 117 far 0 100 0 - 9.6-12.3 Violated in 17 structures by 0.63 A. Peak 9387 from nnoeabs.peaks (4.01, 8.40, 120.32 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.98: HA MET 113 + H TYR 117 OK 95 97 100 98 1.7-4.7 11700=48, 10257/3.9=40...(14) HA LYS 114 + H TYR 117 OK 58 97 70 86 3.8-8.1 3.6/9406=46, 3.0/9312=30...(12) HA GLU 122 - H TYR 117 far 0 97 0 - 8.3-12.2 HA LEU 69 - H TYR 117 far 0 96 0 - 8.6-12.4 HB3 SER 127 - H TYR 117 far 0 78 0 - 8.8-14.6 HA LYS 123 - H TYR 117 far 0 98 0 - 9.2-12.7 Violated in 2 structures by 0.04 A. Peak 9389 from nnoeabs.peaks (4.33, 8.40, 120.32 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HA TYR 70 - H TYR 117 far 0 100 0 - 5.6-9.3 HA ILE 56 - H TYR 117 far 0 90 0 - 9.9-12.0 Violated in 20 structures by 3.05 A. Peak 9390 from nnoeabs.peaks (4.53, 8.40, 120.32 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.90: HA TYR 115 + H TYR 117 OK 90 90 100 99 3.9-6.8 3.0/9406=83, 2.9/9386=82...(10) Violated in 10 structures by 0.38 A. Peak 9404 from nnoeabs.peaks (7.38, 8.38, 115.59 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.98: H LYS 114 + H LEU 116 OK 98 99 100 99 3.2-5.0 7412/7435=87, 9312=40...(13) QD PHE 43 - H LEU 116 poor 10 68 45 32 5.5-8.2 10633/7442=11...(5) H ARG 49 - H LEU 116 far 0 97 0 - 7.7-10.5 Violated in 1 structures by 0.00 A. Peak 9405 from nnoeabs.peaks (6.92, 8.40, 120.32 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.86: QD TYR 112 + H TYR 117 OK 86 99 90 96 1.7-6.3 8717/10300=52...(11) Violated in 6 structures by 0.36 A. Peak 9406 from nnoeabs.peaks (8.14, 8.40, 120.32 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.61: H TYR 115 + H TYR 117 OK 61 73 85 97 2.8-7.1 4.0/9386=51, 3.0/9390=51...(15) Violated in 4 structures by 0.31 A. Peak 9419 from nnoeabs.peaks (1.03, 7.86, 121.00 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.77: HB2 LEU 116 + H TYR 119 OK 54 100 85 64 3.8-6.3 3.0/11085=37...(5) QD2 LEU 116 + H TYR 119 OK 50 73 75 91 4.7-6.3 9391/9420=43...(10) QD2 LEU 69 - H TYR 119 far 0 76 0 - 6.5-12.7 QG2 VAL 53 - H TYR 119 far 0 76 0 - 7.0-10.2 HG3 LYS 114 - H TYR 119 far 0 78 0 - 9.5-12.0 Violated in 12 structures by 0.23 A. Peak 9420 from nnoeabs.peaks (0.53, 7.86, 121.00 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 42 + H TYR 119 OK 93 99 95 100 2.8-5.7 10739=69, 8160/4.0=50...(19) Violated in 8 structures by 0.13 A. Peak 9424 from nnoeabs.peaks (4.17, 7.86, 121.00 ppm; 6.01 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 120 + H TYR 119 OK 100 100 100 100 4.8-5.7 2.9/7474=99, 2820/2.8=41...(7) HA CYS 121 + H TYR 119 OK 38 81 70 67 6.6-7.7 7483/7474=36, ~7492=32...(4) HG1 THR 74 - H TYR 119 far 5 100 5 - 7.4-14.6 HA PHE 38 - H TYR 119 far 0 100 0 - 7.7-15.1 HA LEU 64 - H TRP 17 far 0 35 0 - 8.1-15.4 HA PHE 67 - H TYR 119 far 0 60 0 - 8.5-13.3 HA3 GLY 125 - H TYR 119 far 0 97 0 - 8.8-12.3 HB2 SER 44 - H TYR 119 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 9427 from nnoeabs.peaks (7.13, 7.86, 121.00 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 45 + H TYR 119 OK 88 98 90 99 1.8-5.7 9428/2.8=51...(22) QD TYR 117 + H TYR 119 OK 78 92 100 85 2.1-5.5 4.6/7467=34, 4.6/7468=30...(14) Violated in 0 structures by 0.00 A. Peak 9436 from nnoeabs.peaks (1.92, 9.05, 120.42 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HB2 PRO 118 + H GLU 120 OK 99 100 100 99 4.6-6.3 4.3/7474=97, 3989/3.6=37...(4) HB3 GLU 122 + H GLU 120 OK 83 89 100 94 4.6-7.1 4072/3.6=76...(6) HB3 LEU 69 - H GLU 120 far 13 85 15 - 7.8-13.0 HB3 LEU 132 - H GLU 120 lone 6 100 95 6 5.1-8.7 10408/9438=4 QE MET 68 - H GLU 120 far 0 89 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 9437 from nnoeabs.peaks (1.00, 9.05, 120.42 ppm; 5.35 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 116 + H GLU 120 OK 98 100 100 98 3.9-6.6 11093/4.4=66...(9) QD1 LEU 116 + H GLU 120 OK 63 90 100 70 4.1-6.5 10685/5.0=39...(8) QD2 LEU 69 - H GLU 120 far 5 100 5 - 6.8-11.5 HG12 ILE 136 - H GLU 120 far 0 92 0 - 8.8-13.0 Violated in 3 structures by 0.05 A. Peak 9438 from nnoeabs.peaks (0.79, 9.05, 120.42 ppm; 6.02 A): 4 out of 9 assignments used, quality = 0.97: QD2 LEU 126 + H GLU 120 OK 89 100 95 94 4.7-7.5 9450/7493=31...(13) HG LEU 42 + H GLU 120 OK 45 57 85 93 4.0-8.3 2.1/9439=75...(8) QD1 LEU 79 + H GLU 120 OK 42 100 90 47 5.0-8.0 11416/9441=25...(7) QG2 THR 74 + H GLU 120 OK 21 100 70 30 4.0-8.5 9450/7493=9, 8618/2.9=8...(5) QD1 ILE 136 - H GLU 120 far 9 60 15 - 6.2-9.1 QG1 VAL 80 - H GLU 120 far 0 97 0 - 8.1-11.4 QD2 LEU 72 - H GLU 120 far 0 73 0 - 9.2-14.1 QD2 LEU 95 - H GLU 120 far 0 99 0 - 9.3-13.4 QD1 LEU 72 - H GLU 120 far 0 63 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 9439 from nnoeabs.peaks (0.52, 9.05, 120.42 ppm; 6.30 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 42 + H GLU 120 OK 100 100 100 100 2.1-5.9 9420/7474=94...(13) Violated in 0 structures by 0.00 A. Peak 9440 from nnoeabs.peaks (6.75, 9.05, 120.42 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 9441 from nnoeabs.peaks (7.13, 9.05, 120.42 ppm; 5.49 A): 2 out of 2 assignments used, quality = 0.95: QE PHE 45 + H GLU 120 OK 83 96 90 96 4.4-7.4 9428/3.6=76...(7) QD TYR 117 + H GLU 120 OK 72 96 100 75 4.4-6.4 9443/7493=44...(5) Violated in 1 structures by 0.01 A. Peak 9443 from nnoeabs.peaks (7.15, 8.54, 116.13 ppm; 4.84 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 117 - H CYS 121 poor 17 98 45 38 3.8-7.7 9425/9451=21...(3) QD PHE 106 - H LYS 85 far 0 28 0 - 7.7-13.5 Violated in 17 structures by 1.28 A. Peak 9447 from nnoeabs.peaks (1.96, 8.54, 116.13 ppm; 5.25 A): 1 out of 4 assignments used, quality = 0.89: HB3 GLU 122 + H CYS 121 OK 89 89 100 100 3.9-6.3 4073/3.1=77, ~4065=69...(13) HB3 ARG 124 - H CYS 121 poor 18 90 100 20 4.0-5.3 9484/9450=11...(5) HB2 ARG 89 - H LYS 85 far 0 21 0 - 9.4-10.7 HB3 GLU 75 - H CYS 121 far 0 87 0 - 10.0-16.1 Violated in 10 structures by 0.30 A. Peak 9448 from nnoeabs.peaks (1.71, 8.54, 116.13 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.52: HB2 LYS 85 + H LYS 85 OK 32 32 100 100 3.5-3.8 3.9=87, 3.0/2604=48...(27) HD2 LYS 86 + H LYS 85 OK 29 33 100 88 3.8-4.5 8853/3.6=42...(12) HB3 GLU 81 - H LYS 85 poor 6 30 20 - 5.0-6.4 HB3 ARG 109 - H LYS 85 far 0 34 0 - 7.5-10.7 HB3 ARG 144 - H LYS 85 far 0 28 0 - 8.1-24.8 HB2 ARG 49 - H CYS 121 far 0 60 0 - 9.2-14.0 HG3 ARG 89 - H LYS 85 far 0 32 0 - 9.7-12.9 HB2 GLU 81 - H CYS 121 far 0 65 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 9449 from nnoeabs.peaks (1.51, 8.54, 116.13 ppm; 5.18 A): 4 out of 8 assignments used, quality = 1.00: HB2 GLU 122 + H CYS 121 OK 100 100 100 100 3.9-6.3 4065/3.1=92, ~7514=69...(13) HB2 LYS 123 + H CYS 121 OK 52 99 55 96 5.0-8.4 3.9/7521=56...(9) HG3 LYS 85 + H LYS 85 OK 32 32 100 100 1.6-3.4 5.1=100 QB ALA 135 + H LYS 85 OK 27 30 95 95 5.0-6.7 10452/3.1=71...(8) HD2 LYS 76 - H LYS 85 poor 5 23 20 - 6.4-9.7 HG3 LYS 76 - H LYS 85 far 0 27 0 - 6.8-9.1 QB ALA 135 - H CYS 121 far 0 92 0 - 9.1-12.7 QB ALA 134 - H CYS 121 far 0 60 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 9450 from nnoeabs.peaks (0.78, 8.54, 116.13 ppm; 5.49 A): 4 out of 11 assignments used, quality = 0.92: QD2 LEU 126 + H CYS 121 OK 78 97 100 80 2.9-6.5 8618/2.9=28...(14) QD1 LEU 79 + H CYS 121 OK 34 100 50 68 5.5-8.1 11416/9443=61...(3) QG1 VAL 80 + H LYS 85 OK 29 29 100 98 5.5-6.5 9964/3.1=73, ~6918=49...(10) QG2 THR 74 + H CYS 121 OK 23 100 80 28 4.3-7.7 8618/2.9=8, 8618/3.6=7...(7) QD1 LEU 79 - H LYS 85 poor 16 37 60 75 6.3-7.5 9941/9982=56...(9) QG2 VAL 73 - H LYS 85 poor 8 21 40 - 6.4-8.1 QD1 ILE 136 - H CYS 121 far 0 73 0 - 7.3-10.6 QD1 ILE 136 - H LYS 85 far 0 22 0 - 7.5-10.6 QG2 VAL 73 - H CYS 121 far 0 71 0 - 7.6-10.7 QG1 VAL 80 - H CYS 121 far 0 90 0 - 7.6-11.1 QG2 THR 74 - H LYS 85 far 0 37 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 9451 from nnoeabs.peaks (4.28, 8.54, 116.13 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.87: HA PRO 118 + H CYS 121 OK 87 100 100 87 3.3-4.9 10315/7500=60...(4) HA ALA 135 - H LYS 85 far 0 24 0 - 7.1-9.7 HA3 GLY 78 - H CYS 121 far 0 100 0 - 7.3-10.9 HA3 GLY 78 - H LYS 85 far 0 36 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 9452 from nnoeabs.peaks (0.39, 7.64, 119.50 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 123 + H GLU 122 OK 100 100 100 100 3.9-5.8 7533/3.1=89, 10328=67...(26) QD2 LEU 132 - H GLU 122 poor 8 100 35 23 5.1-8.5 10704/7505=14...(4) Violated in 7 structures by 0.09 A. Peak 9460 from nnoeabs.peaks (1.70, 7.64, 119.50 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 9475 from nnoeabs.peaks (0.66, 8.21, 115.50 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.85: QD1 LEU 126 + H ARG 124 OK 85 85 100 100 3.7-6.1 11072/7554=66...(22) HB3 LEU 116 - H ARG 124 far 0 78 0 - 6.6-9.4 QD2 LEU 39 - H ARG 124 far 0 97 0 - 6.8-11.5 QD2 LEU 66 - H ARG 124 far 0 96 0 - 7.6-11.8 QD1 ILE 83 - H ARG 124 far 0 87 0 - 10.0-12.5 Violated in 16 structures by 0.39 A. Peak 9476 from nnoeabs.peaks (0.80, 8.21, 115.50 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 126 + H ARG 124 OK 97 97 100 100 3.4-4.8 2.1/9475=70, 9993/3.0=59...(23) QG2 THR 74 + H ARG 124 OK 53 87 65 94 4.4-8.1 9481/7551=28...(16) HG LEU 42 - H ARG 124 far 0 93 0 - 6.5-10.3 QD1 LEU 79 - H ARG 124 far 0 83 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 9487 from nnoeabs.peaks (3.77, 8.21, 115.50 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.69: HA2 GLY 125 + H ARG 124 OK 69 100 100 69 4.4-5.2 10317/9488=35...(4) Violated in 5 structures by 0.02 A. Peak 9488 from nnoeabs.peaks (4.18, 8.21, 115.50 ppm; 3.71 A): 3 out of 6 assignments used, quality = 0.94: HA CYS 121 + H ARG 124 OK 85 100 100 85 3.6-4.6 10314=36, 3.6/10336=34...(12) HA GLU 120 + H ARG 124 OK 48 85 100 57 1.8-4.2 4105/4.2=16...(12) HA3 GLY 125 + H ARG 124 OK 29 63 75 61 4.6-5.5 1.8/9487=39, 3.6/7571=16...(9) HG1 THR 74 - H ARG 124 far 0 96 0 - 5.9-10.1 HA PHE 38 - H ARG 124 far 0 95 0 - 6.6-15.8 HA PHE 67 - H ARG 124 far 0 96 0 - 6.7-10.2 Violated in 0 structures by 0.00 A. Peak 9489 from nnoeabs.peaks (1.47, 8.23, 109.39 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.99: HG LEU 126 + H GLY 125 OK 98 100 100 99 2.9-4.5 7577/7569=62...(19) HB3 LYS 123 + H GLY 125 OK 46 90 60 85 5.0-7.4 10671/3.6=30...(11) Violated in 0 structures by 0.00 A. Peak 9490 from nnoeabs.peaks (0.81, 8.23, 109.39 ppm; 4.88 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 126 + H GLY 125 OK 89 89 100 100 1.4-4.7 2.1/9489=58, 4.8/7569=56...(23) QG2 THR 74 + H GLY 125 OK 65 73 95 93 2.6-6.6 9481/7561=26...(16) QD1 LEU 79 - H GLY 125 far 0 68 0 - 7.4-9.8 HG LEU 42 - H GLY 125 far 0 99 0 - 8.6-12.8 QG1 VAL 80 - H GLY 125 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 9491 from nnoeabs.peaks (0.66, 8.23, 109.39 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.73: QD1 LEU 126 + H GLY 125 OK 73 73 100 100 1.8-4.9 4.7/7569=92, 9475/4.7=82...(24) HB3 LEU 116 - H GLY 125 far 9 89 10 - 7.1-11.1 QD2 LEU 39 - H GLY 125 far 0 99 0 - 8.6-13.3 QD1 ILE 83 - H GLY 125 far 0 95 0 - 9.2-11.9 QD2 LEU 66 - H GLY 125 far 0 99 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 9498 from nnoeabs.peaks (2.45, 8.30, 115.99 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 131 + H ASN 128 OK 99 100 100 99 2.7-4.0 1.8/9500=57, 2.9/9499=39...(18) HG3 GLU 131 + H ASN 128 OK 85 97 90 98 3.0-4.9 1.8/9499=47, 2.9/9500=44...(16) Violated in 7 structures by 0.08 A. Peak 9499 from nnoeabs.peaks (2.26, 8.30, 115.99 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.91: HG2 GLU 131 + H ASN 128 OK 91 96 95 100 4.2-5.6 10395=73, 2.9/9500=68...(16) HG3 PRO 129 - H ASN 128 far 0 100 0 - 6.4-7.0 HG3 GLU 81 - H ASN 128 far 0 71 0 - 8.7-11.9 HB3 MET 113 - H ASN 128 far 0 98 0 - 9.4-14.7 HG2 MET 113 - H ASN 128 far 0 97 0 - 10.0-14.1 Violated in 20 structures by 0.79 A. Peak 9500 from nnoeabs.peaks (2.10, 8.30, 115.99 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.93: HB2 GLU 131 + H ASN 128 OK 93 98 95 100 3.1-5.3 2.9/9499=51...(17) HG2 GLU 122 - H ASN 128 far 0 87 0 - 6.7-13.1 HG2 PRO 118 - H ASN 128 far 0 98 0 - 6.7-12.9 HB2 PRO 129 - H ASN 128 far 0 85 0 - 7.0-7.6 HB VAL 73 - H ASN 128 far 0 76 0 - 9.8-12.5 HD2 ARG 49 - H ASN 128 far 0 71 0 - 9.9-15.6 Violated in 11 structures by 0.51 A. Peak 9508 from nnoeabs.peaks (3.94, 7.72, 115.38 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.98: HD2 PRO 129 + HD21 ASN 128 OK 93 93 100 100 4.2-5.4 10275/3.4=64...(40) HD3 PRO 129 + HD21 ASN 128 OK 70 99 70 100 5.6-6.4 9525/3.4=77...(37) Violated in 13 structures by 0.08 A. Peak 9509 from nnoeabs.peaks (3.92, 7.00, 115.38 ppm; 6.04 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HD22 ASN 128 OK 100 100 100 100 5.3-6.3 10275/3.4=93...(37) HD3 PRO 129 + HD22 ASN 128 OK 89 89 100 100 6.6-7.2 4.8/7612=89, 9525/3.4=80...(36) Violated in 0 structures by 0.00 A. Peak 9510 from nnoeabs.peaks (2.44, 7.00, 115.38 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 131 + HD22 ASN 128 OK 100 100 100 100 2.4-5.0 1.8/9511=56, 10401=44...(25) HB3 GLU 131 + HD22 ASN 128 OK 95 96 100 100 2.9-3.7 2.9/9511=46, 1.8/9512=42...(28) HB3 PRO 118 - HD22 ASN 128 far 0 76 0 - 7.8-13.7 Violated in 0 structures by 0.00 A. Peak 9511 from nnoeabs.peaks (2.28, 7.00, 115.38 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 131 + HD22 ASN 128 OK 99 99 100 100 3.6-5.4 9514/1.7=68...(23) HG3 PRO 129 - HD22 ASN 128 far 0 85 0 - 7.0-8.9 HG2 GLU 120 - HD22 ASN 128 far 0 89 0 - 8.2-12.7 HG3 GLU 81 - HD22 ASN 128 far 0 100 0 - 8.5-13.4 Violated in 15 structures by 0.36 A. Peak 9512 from nnoeabs.peaks (2.10, 7.00, 115.38 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.98: HB2 GLU 131 + HD22 ASN 128 OK 98 98 100 100 3.1-4.3 2.9/9511=78...(29) HB2 PRO 129 - HD22 ASN 128 far 0 85 0 - 8.5-9.3 HG2 PRO 118 - HD22 ASN 128 far 0 98 0 - 9.2-15.2 HG2 GLU 122 - HD22 ASN 128 far 0 87 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 9513 from nnoeabs.peaks (2.45, 7.72, 115.38 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 131 + HD21 ASN 128 OK 99 99 100 100 1.6-2.5 2.9/9514=49, 4453=42...(33) HG3 GLU 131 + HD21 ASN 128 OK 99 99 100 100 1.9-4.1 1.8/9514=58...(29) HB3 PRO 118 - HD21 ASN 128 far 0 60 0 - 6.6-12.4 HG2 GLN 133 - HD21 ASN 128 far 0 68 0 - 8.9-11.4 HG3 GLN 133 - HD21 ASN 128 far 0 65 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 9514 from nnoeabs.peaks (2.29, 7.72, 115.38 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.93: HG2 GLU 131 + HD21 ASN 128 OK 93 93 100 100 3.2-4.4 9511/1.7=86, ~10401=60...(26) HG3 PRO 129 - HD21 ASN 128 poor 14 71 20 - 5.6-7.8 HG3 GLU 120 - HD21 ASN 128 far 0 65 0 - 6.7-13.4 HG2 GLU 120 - HD21 ASN 128 far 0 97 0 - 7.3-11.7 HG3 GLU 81 - HD21 ASN 128 far 0 100 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 9523 from nnoeabs.peaks (0.90, 8.30, 115.99 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + H ASN 128 OK 100 100 100 100 3.1-4.3 9962=65, 9991/7597=62...(13) Violated in 1 structures by 0.01 A. Peak 9545 from nnoeabs.peaks (2.45, 8.68, 117.41 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.97: HB3 GLU 131 + H ASN 130 OK 97 99 100 98 3.9-4.9 4447/7628=56...(12) HB3 PRO 118 - H ASN 130 poor 16 60 75 36 3.8-8.3 2.3/7617=13...(5) HG2 GLN 133 - H ASN 130 far 3 68 5 - 5.1-8.2 HG3 GLU 131 - H ASN 130 far 0 99 0 - 5.5-7.5 HG3 GLN 133 - H ASN 130 far 0 65 0 - 6.1-9.1 Violated in 19 structures by 0.69 A. Peak 9546 from nnoeabs.peaks (4.13, 8.68, 117.41 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 131 + H ASN 130 OK 99 99 100 100 4.6-5.5 3.0/7628=100...(8) HA GLU 120 - H ASN 130 far 0 63 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 9547 from nnoeabs.peaks (0.80, 7.73, 121.57 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + H LEU 132 OK 100 100 100 100 3.7-4.8 2.1/9548=91, ~8748=54...(29) QD1 LEU 79 + H LEU 132 OK 22 83 35 76 4.3-8.0 2428/9548=26...(14) QD2 LEU 126 - H LEU 132 far 5 97 5 - 5.8-10.8 QG2 THR 74 - H LEU 132 far 0 87 0 - 6.7-10.8 Violated in 1 structures by 0.00 A. Peak 9548 from nnoeabs.peaks (0.90, 7.73, 121.57 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + H LEU 132 OK 99 99 100 100 2.4-2.9 8748/2.8=64...(29) QG2 ILE 136 - H LEU 132 far 0 85 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 9549 from nnoeabs.peaks (1.95, 8.18, 122.13 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.73: HB3 LEU 132 + H GLU 131 OK 73 73 100 100 4.2-5.3 3.6/7659=85, 3.8/7655=67...(7) HB2 PRO 118 - H GLU 131 poor 5 65 35 22 4.0-9.3 3951/7650=6, 4481/9551=6...(4) HB3 GLU 122 - H GLU 131 far 0 99 0 - 9.4-14.2 Violated in 9 structures by 0.17 A. Peak 9550 from nnoeabs.peaks (1.50, 8.18, 122.13 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.73: QB ALA 134 + H GLU 131 OK 73 73 100 100 4.6-5.2 10425/7659=66...(12) QB ALA 135 - H GLU 131 far 0 83 0 - 6.5-7.4 HB2 GLU 122 - H GLU 131 far 0 99 0 - 9.5-15.9 Violated in 20 structures by 0.43 A. Peak 9551 from nnoeabs.peaks (1.28, 8.18, 122.13 ppm; 5.41 A): 1 out of 3 assignments used, quality = 0.81: HB2 LEU 132 + H GLU 131 OK 81 81 100 100 4.3-5.6 3.6/7659=95, 1.8/9549=87...(9) HG LEU 79 - H GLU 131 far 10 68 15 - 6.8-10.2 HG12 ILE 83 - H GLU 131 far 0 76 0 - 9.3-11.9 Violated in 4 structures by 0.02 A. Peak 9552 from nnoeabs.peaks (0.89, 8.18, 122.13 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + H GLU 131 OK 99 99 100 100 3.7-4.5 9548/7659=72...(22) QG2 ILE 136 - H GLU 131 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 9553 from nnoeabs.peaks (0.82, 8.18, 122.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 80 + H GLU 131 OK 81 81 100 100 5.0-5.8 2.1/9552=100...(15) QD2 LEU 126 - H GLU 131 far 10 65 15 - 6.8-11.2 Violated in 0 structures by 0.00 A. Peak 9564 from nnoeabs.peaks (2.68, 7.73, 121.57 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 CYS 121 - H LEU 132 lone 1 73 70 2 5.3-10.4 HB2 ASP 137 - H LEU 132 far 0 97 0 - 8.6-9.8 HB2 ASN 84 - H LEU 132 far 0 57 0 - 9.4-11.9 Violated in 13 structures by 0.40 A. Peak 9588 from nnoeabs.peaks (2.83, 7.73, 121.57 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASN 130 + H LEU 132 OK 99 99 100 100 4.8-5.8 4423/7659=88...(13) HE3 LYS 114 - H LEU 132 far 0 97 0 - 8.7-15.0 Violated in 9 structures by 0.10 A. Peak 9589 from nnoeabs.peaks (2.96, 7.73, 121.57 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.92: HB3 ASN 130 + H LEU 132 OK 78 78 100 100 5.2-5.8 1.8/9588=100...(13) HB3 ASN 128 + H LEU 132 OK 65 65 100 99 5.6-6.5 10357/7659=51...(13) Violated in 0 structures by 0.00 A. Peak 9590 from nnoeabs.peaks (3.86, 7.73, 121.57 ppm; 5.69 A): 2 out of 3 assignments used, quality = 0.96: HB2 SER 127 + H LEU 132 OK 89 90 100 98 4.5-6.5 8747/9548=84...(8) HA GLN 133 + H LEU 132 OK 68 68 100 100 5.3-5.5 2.8/7671=100...(10) HD2 PRO 118 - H LEU 132 poor 11 57 20 - 5.0-9.5 Violated in 0 structures by 0.00 A. Peak 9603 from nnoeabs.peaks (2.77, 7.79, 114.47 ppm; 6.45 A): 3 out of 3 assignments used, quality = 0.91: HB3 ASP 137 + HE22 GLN 133 OK 74 78 95 100 2.2-8.2 3.0/10441=91, ~10440=74...(7) HG3 MET 113 + HE22 GLN 133 OK 53 85 85 74 5.1-9.8 9676/9607=33...(5) HE2 LYS 114 + HE22 GLN 133 OK 24 98 65 37 4.2-11.5 9670/9608=18...(4) Violated in 0 structures by 0.00 A. Peak 9604 from nnoeabs.peaks (2.76, 7.69, 119.76 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.90: HB3 ASP 137 + H ALA 134 OK 90 90 100 100 5.1-6.4 9641/7723=93...(19) HG3 MET 113 - H ALA 134 far 5 95 5 - 6.7-8.7 HE2 LYS 114 - H ALA 134 far 0 100 0 - 8.5-15.1 HB3 ASN 84 - H ALA 134 far 0 85 0 - 8.5-11.2 Violated in 13 structures by 0.20 A. Peak 9606 from nnoeabs.peaks (1.94, 7.79, 114.47 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.78: HB ILE 136 + HE22 GLN 133 OK 68 68 100 100 3.0-5.8 2.1/9607=91, 2.5/9608=72...(14) HB2 ARG 140 + HE22 GLN 133 OK 31 97 35 92 5.0-8.8 9609/1.7=73...(6) HB3 LEU 132 - HE22 GLN 133 far 5 93 5 - 5.2-9.5 HB2 PRO 118 - HE22 GLN 133 far 0 89 0 - 6.9-12.9 HG13 ILE 83 - HE22 GLN 133 far 0 73 0 - 8.9-12.9 Violated in 5 structures by 0.12 A. Peak 9607 from nnoeabs.peaks (0.88, 7.79, 114.47 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.84: QG2 ILE 136 + HE22 GLN 133 OK 84 100 85 99 3.3-5.4 9665/1.7=69...(16) QG2 ILE 83 - HE22 GLN 133 far 0 68 0 - 6.8-9.9 QG2 VAL 80 - HE22 GLN 133 far 0 96 0 - 7.3-9.4 QG1 VAL 53 - HE22 GLN 133 far 0 73 0 - 8.5-13.9 Violated in 11 structures by 0.46 A. Peak 9608 from nnoeabs.peaks (0.77, 7.79, 114.47 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.92: QD1 ILE 136 + HE22 GLN 133 OK 92 97 95 100 3.5-6.4 4617/9607=82...(17) QD1 LEU 79 - HE22 GLN 133 far 0 92 0 - 8.3-10.5 Violated in 8 structures by 0.17 A. Peak 9609 from nnoeabs.peaks (1.94, 6.81, 114.47 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.39: HB2 ARG 140 + HE21 GLN 133 OK 39 89 60 74 5.1-8.1 4712/10440=33...(5) HB3 LEU 132 - HE21 GLN 133 far 4 83 5 - 5.3-9.5 HB2 PRO 118 - HE21 GLN 133 far 0 76 0 - 6.5-13.6 Violated in 20 structures by 1.49 A. Peak 9610 from nnoeabs.peaks (0.91, 6.81, 114.47 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.64: QG2 ILE 136 + HE21 GLN 133 OK 64 71 90 100 2.8-6.7 9665=53, 9617/7695=43...(19) QG2 VAL 80 - HE21 GLN 133 far 0 93 0 - 7.7-9.3 QG1 VAL 53 - HE21 GLN 133 far 0 100 0 - 9.2-14.6 Violated in 11 structures by 0.36 A. Peak 9611 from nnoeabs.peaks (0.88, 7.69, 119.76 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 136 + H ALA 134 OK 99 99 100 100 5.9-6.4 4611/7725=99...(16) QG2 VAL 80 + H ALA 134 OK 89 89 100 100 4.3-4.8 9555/7711=88, ~9621=81...(17) QG2 ILE 83 + H ALA 134 OK 76 81 100 95 5.8-7.6 9998/9657=71...(7) Violated in 0 structures by 0.00 A. Peak 9612 from nnoeabs.peaks (0.77, 7.69, 119.76 ppm; 6.73 A): 2 out of 4 assignments used, quality = 0.98: QD1 ILE 136 + H ALA 134 OK 97 97 100 100 3.2-5.4 9618/7715=97...(22) QD1 LEU 79 + H ALA 134 OK 33 92 65 55 6.0-9.1 10292/7713=23...(6) QD2 LEU 126 - H ALA 134 far 0 73 0 - 8.8-14.0 QG2 THR 74 - H ALA 134 far 0 89 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 9621 from nnoeabs.peaks (0.79, 8.04, 118.25 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: QG1 VAL 80 + H GLN 133 OK 92 98 95 99 4.6-6.0 2.1/9957=62...(16) QD1 LEU 79 - H GLN 133 poor 20 99 20 - 4.8-8.0 QD2 LEU 126 - H GLN 133 far 0 100 0 - 7.5-12.7 QG2 THR 74 - H GLN 133 far 0 100 0 - 8.5-12.6 Violated in 20 structures by 0.66 A. Peak 9622 from nnoeabs.peaks (0.91, 8.04, 118.25 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.98: QG2 VAL 80 + H GLN 133 OK 93 93 100 100 4.1-4.4 9548/7671=84...(16) QG2 ILE 136 + H GLN 133 OK 71 71 100 100 5.6-6.3 9617/2.8=85, ~4602=57...(28) Violated in 0 structures by 0.00 A. Peak 9623 from nnoeabs.peaks (1.49, 8.04, 118.25 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.96: QB ALA 134 + H GLN 133 OK 92 92 100 100 4.3-4.5 9660=86, 2.9/7714=75...(18) QB ALA 135 + H GLN 133 OK 51 60 85 99 5.2-5.5 2.9/7692=52, 4.0/9660=45...(17) HD3 LYS 114 - H GLN 133 far 0 100 0 - 8.4-14.4 HB2 GLU 122 - H GLN 133 far 0 92 0 - 9.4-16.1 Violated in 20 structures by 0.32 A. Peak 9629 from nnoeabs.peaks (0.87, 7.85, 122.13 ppm; 4.08 A): 2 out of 9 assignments used, quality = 0.97: QG2 ILE 83 + H ALA 135 OK 87 92 95 100 3.9-5.7 10017/4587=76...(28) QG2 VAL 80 + H ALA 135 OK 76 76 100 100 3.5-4.5 10319/4587=44, ~9627=41...(25) QG2 ILE 56 - H TRP 17 far 2 42 5 - 3.8-13.6 QG2 ILE 136 - H ALA 135 far 0 96 0 - 5.7-6.0 QG2 ILE 101 - H TRP 17 far 0 37 0 - 7.9-17.0 QD1 ILE 101 - H TRP 17 far 0 35 0 - 9.2-15.3 QD1 LEU 97 - H TRP 17 far 0 39 0 - 9.4-17.5 QD1 LEU 64 - H TRP 17 far 0 38 0 - 9.8-15.8 QD2 LEU 97 - H TRP 17 far 0 25 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 9630 from nnoeabs.peaks (0.78, 7.85, 122.13 ppm; 4.09 A): 2 out of 7 assignments used, quality = 0.98: QG1 VAL 80 + H ALA 135 OK 93 93 100 100 2.1-3.9 9627/4587=73...(25) QD1 ILE 136 + H ALA 135 OK 68 68 100 100 2.7-5.3 4.8/7743=47...(37) QD1 LEU 79 - H ALA 135 far 5 100 5 - 5.6-8.3 QD2 LEU 95 - H TRP 17 far 0 42 0 - 8.7-19.2 QD2 LEU 126 - H ALA 135 far 0 99 0 - 8.8-14.1 QG2 THR 74 - H ALA 135 far 0 100 0 - 9.2-12.9 QG2 VAL 73 - H ALA 135 far 0 65 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 9631 from nnoeabs.peaks (0.61, 7.85, 122.13 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.63: QD1 LEU 132 + H ALA 135 OK 63 63 100 100 3.3-4.6 9628/4587=67...(28) QD1 ILE 56 - H TRP 17 far 2 32 5 - 4.4-16.1 QD2 LEU 79 - H ALA 135 far 0 100 0 - 6.2-8.0 QD1 LEU 126 - H ALA 135 far 0 78 0 - 8.7-13.6 QD2 LEU 64 - H TRP 17 far 0 34 0 - 9.1-14.7 Violated in 1 structures by 0.01 A. Peak 9633 from nnoeabs.peaks (1.93, 7.85, 122.13 ppm; 4.39 A): 2 out of 12 assignments used, quality = 0.99: HB3 LEU 132 + H ALA 135 OK 93 98 95 100 5.3-5.9 2.9/7728=70, 3.2/9631=60...(34) HB ILE 136 + H ALA 135 OK 81 81 100 100 4.5-5.2 3.9/7743=69, 3.0/9656=52...(37) HB2 GLN 62 - H TRP 17 poor 8 41 20 - 3.0-11.8 HB2 LYS 61 - H TRP 17 poor 5 25 20 - 1.8-12.0 HB ILE 56 - H TRP 17 far 0 28 0 - 5.9-16.1 HG2 PRO 12 - H TRP 17 far 0 41 0 - 6.5-12.0 HG3 PRO 12 - H TRP 17 far 0 39 0 - 6.5-11.7 HG13 ILE 83 - H ALA 135 far 0 85 0 - 6.9-9.1 HB2 PRO 118 - H ALA 135 far 0 96 0 - 7.3-13.3 HB2 MET 59 - H TRP 17 far 0 36 0 - 8.5-15.5 HB2 ARG 140 - H ALA 135 far 0 99 0 - 8.5-10.4 HB3 PRO 98 - H TRP 17 far 0 32 0 - 8.7-16.6 Violated in 18 structures by 0.22 A. Peak 9634 from nnoeabs.peaks (2.15, 7.85, 122.13 ppm; 4.92 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 133 + H ALA 135 OK 100 100 100 100 5.3-5.9 9638/4578=81...(26) HB2 GLN 133 + H ALA 135 OK 100 100 100 100 5.2-6.4 4.5/7724=74, 3.0/7730=69...(25) HB2 GLN 25 - H TRP 17 far 3 31 10 - 4.8-15.3 HG3 PRO 118 - H ALA 135 far 0 97 0 - 7.0-13.9 HG LEU 29 - H TRP 17 far 0 39 0 - 7.8-21.3 Violated in 19 structures by 0.16 A. Peak 9635 from nnoeabs.peaks (2.43, 7.85, 122.13 ppm; 6.49 A): 4 out of 6 assignments used, quality = 1.00: HG3 GLU 131 + H ALA 135 OK 99 99 100 100 5.1-7.4 9561/4578=94...(9) HG2 GLN 133 + H ALA 135 OK 93 93 100 100 6.4-7.4 4.0/7730=87, 4.5/7692=86...(24) HG3 GLN 133 + H ALA 135 OK 92 92 100 100 5.3-6.6 4.0/7730=87, 4.5/7692=86...(25) HB3 GLU 131 + H ALA 135 OK 87 87 100 100 6.3-7.4 3.0/10391=95, ~7711=68...(12) HB3 PRO 118 - H ALA 135 far 13 89 15 - 6.1-13.7 HG3 GLU 28 - H TRP 17 poor 11 31 35 - 4.9-18.3 Violated in 0 structures by 0.00 A. Peak 9647 from nnoeabs.peaks (1.91, 7.69, 119.76 ppm; 4.77 A): 2 out of 6 assignments used, quality = 1.00: HB ILE 136 + H ALA 134 OK 100 100 100 100 4.9-5.3 7747/7725=78...(17) HB3 LEU 132 + H ALA 134 OK 96 96 100 100 4.6-5.6 3.8/7714=82, 2.9/7713=59...(23) HB2 PRO 118 - H ALA 134 far 5 98 5 - 5.5-11.5 HG13 ILE 83 - H ALA 134 far 0 100 0 - 8.5-11.0 HB2 ARG 140 - H ALA 134 far 0 92 0 - 8.9-10.5 HB3 ARG 140 - H ALA 134 far 0 83 0 - 9.3-10.9 Violated in 1 structures by 0.00 A. Peak 9652 from nnoeabs.peaks (2.75, 8.22, 118.96 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASP 137 + H ILE 136 OK 100 100 100 100 4.3-5.7 7768/7759=89...(17) HG3 MET 113 + H ILE 136 OK 42 100 50 84 4.8-7.3 9327/10413=30...(9) HE2 LYS 114 - H ILE 136 far 10 98 10 - 5.2-13.4 HB3 GLU 120 - H ILE 136 far 0 73 0 - 9.7-14.3 Violated in 10 structures by 0.05 A. Peak 9656 from nnoeabs.peaks (3.71, 7.85, 122.13 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + H ALA 135 OK 100 100 100 100 5.1-5.3 2.9/7743=96...(21) Violated in 20 structures by 0.25 A. Peak 9680 from nnoeabs.peaks (0.61, 8.22, 118.96 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.73: QD1 LEU 132 + H ILE 136 OK 73 73 100 100 3.1-3.8 9628/7745=64...(23) QD2 LEU 79 - H ILE 136 far 0 99 0 - 6.0-8.0 QD1 LEU 126 - H ILE 136 far 0 68 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 9694 from nnoeabs.peaks (1.50, 8.45, 121.14 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.95: QB ALA 134 + H ASP 137 OK 81 81 100 100 4.6-5.0 2.1/4571=77...(18) QB ALA 135 + H ASP 137 OK 76 76 100 100 4.7-4.9 2.1/7758=74, 3.7/7759=63...(21) HD3 LYS 114 - H ASP 137 far 0 99 0 - 6.9-14.8 Violated in 20 structures by 0.20 A. Peak 9697 from nnoeabs.peaks (1.90, 8.14, 115.13 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: HB ILE 136 + H SER 138 OK 98 98 100 100 5.0-5.3 7761/7776=73...(23) HB3 ARG 141 + H SER 138 OK 73 92 80 99 4.6-6.0 9717/2.9=65, ~10469=43...(24) HB2 ARG 140 + H SER 138 OK 58 73 85 92 5.0-6.7 2.9/9698=47...(11) HB3 ARG 140 - H SER 138 far 10 97 10 - 5.1-7.1 HG13 ILE 83 - H SER 138 far 0 97 0 - 8.0-10.4 HB3 LEU 132 - H SER 138 far 0 81 0 - 9.0-10.7 Violated in 20 structures by 0.25 A. Peak 9698 from nnoeabs.peaks (1.75, 8.14, 115.13 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.98: HG3 ARG 140 + H SER 138 OK 98 99 100 98 4.7-6.0 9703/7777=75...(11) HB3 ARG 144 - H SER 138 far 5 90 5 - 5.3-12.9 HB ILE 83 - H SER 138 far 0 99 0 - 7.1-10.0 HB3 ARG 109 - H SER 138 far 0 73 0 - 8.0-11.6 Violated in 14 structures by 0.34 A. Peak 9699 from nnoeabs.peaks (1.50, 8.14, 115.13 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.93: QB ALA 135 + H SER 138 OK 82 87 95 99 4.8-5.4 2.1/4583=57, 9721/4.0=44...(14) QB ALA 134 + H SER 138 OK 62 68 95 96 4.7-5.4 2.1/10448=59...(10) HD3 LYS 114 - H SER 138 far 0 95 0 - 7.7-17.1 Violated in 20 structures by 0.64 A. Peak 9700 from nnoeabs.peaks (1.41, 8.14, 115.13 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: HD2 LYS 114 - H SER 138 far 0 100 0 - 9.0-17.2 HG2 LYS 86 - H SER 138 far 0 81 0 - 9.8-14.3 Violated in 20 structures by 5.25 A. Peak 9701 from nnoeabs.peaks (0.98, 8.14, 115.13 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.23: HG12 ILE 136 + H SER 138 OK 23 93 25 100 6.0-6.8 2.3/9702=82...(15) QG2 THR 51 - H SER 138 far 0 89 0 - 8.5-13.3 Violated in 20 structures by 1.71 A. Peak 9702 from nnoeabs.peaks (0.90, 8.14, 115.13 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.81: QG2 ILE 136 + H SER 138 OK 81 81 100 100 4.6-5.1 2.3/9701=56, 4.3/7776=55...(26) QG2 VAL 80 - H SER 138 far 0 97 0 - 7.6-9.0 Violated in 20 structures by 0.88 A. Peak 9712 from nnoeabs.peaks (3.02, 8.14, 115.13 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 9714 from nnoeabs.peaks (7.32, 8.14, 115.13 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 9725 from nnoeabs.peaks (1.91, 7.93, 119.91 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HB ILE 136 + H ASN 139 OK 100 100 100 100 5.2-5.5 2.1/9727=76, 3.0/7787=67...(18) HB2 ARG 140 + H ASN 139 OK 86 96 90 100 4.6-5.9 7824/3.1=75...(21) HB3 ARG 141 + H ASN 139 OK 56 65 100 85 4.7-5.5 9717/3.6=51, 4723/3.1=22...(12) HB3 ARG 140 - H ASN 139 far 8 76 10 - 4.6-6.0 HG13 ILE 83 - H ASN 139 far 0 100 0 - 6.6-9.5 HB2 LYS 86 - H ASN 139 far 0 100 0 - 8.5-14.4 HB3 LEU 132 - H ASN 139 far 0 98 0 - 9.7-11.6 Violated in 2 structures by 0.02 A. Peak 9726 from nnoeabs.peaks (1.54, 7.93, 119.91 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.94: QB ALA 135 + H ASN 139 OK 92 92 100 100 4.5-5.8 9693/7787=92...(15) HG2 ARG 109 + H ASN 139 OK 21 71 100 29 6.2-8.2 ~4977=12, ~4985=12...(4) HG3 ARG 145 - H ASN 139 lone 2 60 35 8 5.3-15.7 4.9/7799=4, 9740/4.0=1 Violated in 0 structures by 0.00 A. Peak 9727 from nnoeabs.peaks (0.89, 7.93, 119.91 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 136 + H ASN 139 OK 99 99 100 100 3.7-4.7 4612/7787=64...(21) QG2 VAL 80 - H ASN 139 far 0 100 0 - 7.9-9.9 QG1 VAL 53 - H ASN 139 far 0 90 0 - 9.9-17.8 Violated in 2 structures by 0.02 A. Peak 9730 from nnoeabs.peaks (1.87, 6.95, 114.43 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.23: HB2 ARG 144 + HD21 ASN 139 OK 23 100 35 66 4.7-16.0 10514=48, 1.8/9731=21...(5) HB3 ARG 140 - HD21 ASN 139 far 0 85 0 - 7.4-9.4 HB3 ARG 141 - HD21 ASN 139 far 0 92 0 - 7.4-8.6 HB3 LYS 85 - HD21 ASN 139 far 0 97 0 - 7.7-14.0 Violated in 20 structures by 4.45 A. Peak 9731 from nnoeabs.peaks (1.73, 6.95, 114.43 ppm; 4.37 A): 3 out of 8 assignments used, quality = 0.84: HB ILE 83 + HD21 ASN 139 OK 48 65 75 98 3.4-7.6 2.1/9733=73...(14) HD2 LYS 86 + HD21 ASN 139 OK 46 71 80 81 3.9-9.4 8853/9746=37...(7) HB3 ARG 144 + HD21 ASN 139 OK 43 100 50 86 4.4-14.8 1.8/9730=79, 9734/1.7=16...(5) HG3 ARG 140 - HD21 ASN 139 poor 18 93 25 78 5.0-7.7 9734/1.7=29...(8) HB3 ARG 109 - HD21 ASN 139 far 0 100 0 - 6.3-8.8 HB2 LYS 85 - HD21 ASN 139 far 0 68 0 - 7.9-14.8 HB3 GLU 81 - HD21 ASN 139 far 0 100 0 - 8.1-14.7 HB2 GLU 81 - HD21 ASN 139 far 0 95 0 - 8.3-14.1 Violated in 5 structures by 0.29 A. Peak 9732 from nnoeabs.peaks (1.53, 6.95, 114.43 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 135 + HD21 ASN 139 OK 99 100 100 100 2.8-4.4 2.1/9745=84, 9735/1.7=72...(14) HG3 LYS 85 - HD21 ASN 139 far 0 99 0 - 6.3-13.0 HB3 LEU 79 - HD21 ASN 139 far 0 78 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 9733 from nnoeabs.peaks (0.87, 6.95, 114.43 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.94: QG2 ILE 83 + HD21 ASN 139 OK 92 95 100 97 1.7-4.6 8835=43, 9998/9732=34...(19) QG2 ILE 136 + HD21 ASN 139 OK 22 93 30 78 3.7-6.6 9737/1.7=33...(12) QG2 VAL 80 - HD21 ASN 139 far 0 71 0 - 6.7-9.0 Violated in 4 structures by 0.05 A. Peak 9734 from nnoeabs.peaks (1.73, 7.89, 114.43 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.99: HG3 ARG 140 + HD22 ASN 139 OK 91 98 100 93 3.7-6.1 7827/7822=51...(12) HB ILE 83 + HD22 ASN 139 OK 66 78 85 99 3.2-8.8 ~8835=61, ~9733=60...(15) HB3 ARG 144 + HD22 ASN 139 OK 51 100 55 92 4.8-13.4 ~9730=67, ~10514=58...(7) HB3 ARG 109 - HD22 ASN 139 far 10 98 10 - 6.1-8.7 HB3 GLU 81 - HD22 ASN 139 far 0 100 0 - 9.1-15.8 HB2 GLU 81 - HD22 ASN 139 far 0 99 0 - 9.1-15.2 Violated in 1 structures by 0.01 A. Peak 9735 from nnoeabs.peaks (1.54, 7.89, 114.43 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 135 + HD22 ASN 139 OK 92 92 100 100 2.5-4.8 9732/1.7=74, ~9745=61...(20) HG3 ARG 145 - HD22 ASN 139 far 9 60 15 - 3.5-17.0 HG2 ARG 109 - HD22 ASN 139 lone 3 71 30 12 4.7-7.6 8920/8912=5, 9726/5.8=4 HG3 LYS 85 - HD22 ASN 139 far 0 87 0 - 7.6-14.4 HB3 LEU 79 - HD22 ASN 139 far 0 96 0 - 9.1-12.9 HD2 LYS 85 - HD22 ASN 139 far 0 60 0 - 9.5-16.3 Violated in 3 structures by 0.04 A. Peak 9736 from nnoeabs.peaks (1.91, 7.89, 114.43 ppm; 5.98 A): 5 out of 7 assignments used, quality = 1.00: HB ILE 136 + HD22 ASN 139 OK 98 100 100 98 4.3-6.1 3.0/9750=60, 2.1/9737=58...(13) HG13 ILE 83 + HD22 ASN 139 OK 90 100 90 100 5.1-8.0 ~8835=72, ~9733=67...(17) HB2 ARG 140 + HD22 ASN 139 OK 90 96 95 99 5.3-7.8 7824/7822=74...(10) HB3 ARG 141 + HD22 ASN 139 OK 29 65 65 68 6.2-7.7 9717/9748=30...(8) HB3 ARG 140 + HD22 ASN 139 OK 28 76 40 91 5.7-7.9 4.0/7822=71, 2.9/9734=39...(7) HB2 LYS 86 - HD22 ASN 139 far 5 100 5 - 6.9-13.4 HB3 LEU 132 - HD22 ASN 139 far 0 98 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 9737 from nnoeabs.peaks (0.88, 7.89, 114.43 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.97: QG2 ILE 136 + HD22 ASN 139 OK 92 100 100 92 2.9-5.2 4612/9750=28...(18) QG2 ILE 83 + HD22 ASN 139 OK 67 76 90 98 1.7-5.8 9733/1.7=64...(20) QG2 VAL 80 - HD22 ASN 139 far 0 92 0 - 6.4-9.4 QG1 VAL 53 - HD22 ASN 139 far 0 65 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 9738 from nnoeabs.peaks (0.89, 7.99, 120.42 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.96: QG2 ILE 136 + H ARG 140 OK 96 96 100 100 2.7-3.8 10457=71, 11575/7827=68...(24) QG1 VAL 53 - H ARG 140 far 0 97 0 - 8.6-17.1 QG2 VAL 80 - H ARG 140 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 9743 from nnoeabs.peaks (3.08, 6.95, 114.43 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.90: HE2 LYS 86 + HD21 ASN 139 OK 71 95 90 83 2.1-9.1 3.0/11565=32...(9) HE3 LYS 86 + HD21 ASN 139 OK 67 93 90 80 2.3-9.6 3.0/11565=32...(9) HB3 TRP 88 - HD21 ASN 139 far 0 97 0 - 9.0-13.0 Violated in 4 structures by 0.35 A. Peak 9744 from nnoeabs.peaks (4.01, 6.95, 114.43 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.98: HB3 SER 138 + HD21 ASN 139 OK 88 90 100 97 3.2-4.3 4.0/10492=42...(13) HB2 SER 138 + HD21 ASN 139 OK 86 90 100 96 3.7-5.9 4.0/10492=42...(13) HA GLU 81 - HD21 ASN 139 far 5 99 5 - 5.7-12.6 HA LYS 114 - HD21 ASN 139 far 0 92 0 - 7.2-16.2 HA MET 113 - HD21 ASN 139 far 0 92 0 - 8.5-14.4 Violated in 0 structures by 0.00 A. Peak 9745 from nnoeabs.peaks (4.26, 6.95, 114.43 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 135 + HD21 ASN 139 OK 97 100 100 97 3.6-4.8 2.1/9732=59, ~9735=41...(11) HA SER 138 - HD21 ASN 139 far 5 100 5 - 5.5-6.7 HA ARG 140 - HD21 ASN 139 far 0 95 0 - 6.6-7.9 HA GLU 142 - HD21 ASN 139 far 0 92 0 - 7.2-10.9 HA ARG 141 - HD21 ASN 139 far 0 68 0 - 9.1-10.4 Violated in 19 structures by 0.44 A. Peak 9746 from nnoeabs.peaks (4.45, 6.95, 114.43 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.56: HA ASN 84 + HD21 ASN 139 OK 56 85 85 77 1.9-9.2 9747/1.7=42...(8) HA ASP 137 - HD21 ASN 139 far 0 97 0 - 5.5-8.1 Violated in 11 structures by 0.93 A. Peak 9747 from nnoeabs.peaks (4.45, 7.89, 114.43 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.73: HA ASN 84 + HD22 ASN 139 OK 61 85 75 97 3.5-10.8 9746/1.7=88, 8838=27...(9) HA ASP 137 + HD22 ASN 139 OK 31 97 35 91 4.8-6.6 7814/7822=38...(10) Violated in 16 structures by 0.49 A. Peak 9748 from nnoeabs.peaks (4.27, 7.89, 114.43 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 135 + HD22 ASN 139 OK 94 96 100 98 3.2-5.1 9745/1.7=76, 2.1/9735=62...(11) HA SER 138 + HD22 ASN 139 OK 73 98 80 93 4.6-6.1 4.8/7808=43, ~10492=32...(11) HA ARG 140 - HD22 ASN 139 far 15 100 15 - 5.4-6.8 HA GLU 142 - HD22 ASN 139 far 0 71 0 - 6.8-10.3 Violated in 6 structures by 0.07 A. Peak 9749 from nnoeabs.peaks (3.98, 7.89, 114.43 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.96: HB3 SER 138 + HD22 ASN 139 OK 83 90 100 91 2.7-3.9 3.0/9748=29, ~9744=29...(14) HB2 SER 138 + HD22 ASN 139 OK 79 90 100 88 3.2-5.2 3.0/9748=29, ~9744=29...(13) HA LYS 114 - HD22 ASN 139 far 0 89 0 - 6.1-15.0 HA PHE 106 - HD22 ASN 139 far 0 76 0 - 6.2-10.0 HA3 GLY 143 - HD22 ASN 139 far 0 98 0 - 7.0-11.3 HA MET 113 - HD22 ASN 139 far 0 89 0 - 8.2-13.5 HB3 SER 103 - HD22 ASN 139 far 0 85 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 9750 from nnoeabs.peaks (3.69, 7.89, 114.43 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.97: HA ILE 136 + HD22 ASN 139 OK 94 95 100 100 1.8-3.4 4687/3.5=57, 4695/3.5=53...(16) HA ILE 83 + HD22 ASN 139 OK 47 65 75 97 4.8-9.4 ~8835=48, ~9733=46...(11) HA THR 107 - HD22 ASN 139 far 0 89 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 9751 from nnoeabs.peaks (3.99, 7.99, 120.42 ppm; 4.70 A): 2 out of 7 assignments used, quality = 1.00: HB3 SER 138 + H ARG 140 OK 98 100 100 99 4.9-5.3 7793/3.1=41, 3.0/7823=40...(18) HB2 SER 138 + H ARG 140 OK 98 100 100 98 5.3-5.7 7793/3.1=40, 3.0/7823=40...(18) HA3 GLY 143 - H ARG 140 poor 5 83 25 25 5.0-9.3 ~7864=13, 10375/10510=5...(6) HA LYS 114 - H ARG 140 far 5 99 5 - 5.8-13.7 HB3 SER 103 - H ARG 140 far 0 57 0 - 8.4-17.3 HB2 SER 103 - H ARG 140 far 0 85 0 - 9.0-16.3 HA MET 113 - H ARG 140 far 0 99 0 - 9.2-13.0 Violated in 1 structures by 0.00 A. Peak 9752 from nnoeabs.peaks (1.85, 8.27, 109.14 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.86: HB2 ARG 144 + H GLY 143 OK 70 73 95 100 5.1-7.1 4.0/7872=76, ~11637=56...(14) HB2 ARG 141 + H GLY 143 OK 53 73 80 90 4.3-7.9 7851/4.6=39, 4.0/7864=27...(11) Violated in 5 structures by 0.10 A. Peak 9753 from nnoeabs.peaks (1.61, 8.27, 109.14 ppm; 4.99 A): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 144 + H GLY 143 OK 95 98 100 97 3.1-5.6 4.9/7872=54...(14) HG3 ARG 144 + H GLY 143 OK 92 100 95 97 3.5-6.6 4.9/7872=54, ~11637=35...(14) HG2 ARG 141 + H GLY 143 OK 61 100 75 82 4.6-8.3 7853/4.6=27, 4796/3.6=26...(10) Violated in 1 structures by 0.00 A. Peak 9785 from nnoeabs.peaks (1.77, 7.87, 118.84 ppm; 4.18 A): 3 out of 5 assignments used, quality = 0.98: HG LEU 39 + H PHE 38 OK 96 100 100 96 3.2-4.7 6266/6249=66...(16) HB3 ARG 35 + H PHE 38 OK 31 100 35 89 5.4-6.6 3.0/6234=48...(13) HD2 LYS 34 + H PHE 38 OK 24 78 50 62 3.8-7.8 10801/6231=29...(10) HD3 LYS 34 - H PHE 38 poor 16 78 20 - 4.7-8.7 HB3 LYS 24 - H PHE 38 far 0 65 0 - 9.8-16.8 Violated in 2 structures by 0.01 A. Peak 9786 from nnoeabs.peaks (1.39, 7.87, 118.84 ppm; 5.39 A): 3 out of 5 assignments used, quality = 1.00: HB2 ARG 35 + H PHE 38 OK 97 97 100 99 5.2-6.6 3.0/6234=70...(18) HB3 LEU 39 + H PHE 38 OK 87 87 100 100 5.5-6.6 3.3/6249=95, 4.3/6250=61...(18) HG2 LYS 36 + H PHE 38 OK 48 89 60 91 6.3-7.2 4.6/10773=55...(10) HG LEU 116 - H PHE 38 far 0 99 0 - 7.8-13.0 HG2 LYS 24 - H PHE 38 far 0 89 0 - 8.2-17.2 Violated in 1 structures by 0.01 A. Peak 9788 from nnoeabs.peaks (0.66, 7.87, 118.84 ppm; 6.65 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H PHE 38 OK 99 99 100 100 3.0-5.3 861/6249=97, 8129/6.3=74...(20) QD2 LEU 66 + H PHE 38 OK 84 98 90 95 6.0-8.5 10791/6.3=47...(8) HB3 LEU 116 - H PHE 38 far 4 85 5 - 6.8-14.6 Violated in 0 structures by 0.00 A. Peak 9793 from nnoeabs.peaks (2.38, 7.82, 115.84 ppm; 6.14 A): 2 out of 2 assignments used, quality = 0.98: HG2 MET 46 + H SER 44 OK 94 100 100 94 4.0-5.2 5.1/6355=71...(8) HB2 GLN 47 + H SER 44 OK 63 63 100 100 4.8-7.1 ~1109=73, ~1109=61...(17) Violated in 0 structures by 0.00 A. Peak 9795 from nnoeabs.peaks (3.20, 8.54, 117.25 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.94: * HG3 MET 46 + H MET 46 OK 94 96 100 99 1.7-3.9 3.3/1082=46, 5.1=44...(23) HB3 TYR 117 - H MET 46 far 0 92 0 - 5.7-10.1 HD2 ARG 140 - H MET 46 far 0 83 0 - 9.6-18.8 HD3 ARG 140 - H MET 46 far 0 95 0 - 9.9-18.8 Violated in 3 structures by 0.00 A. Peak 9805 from nnoeabs.peaks (8.53, 7.66, 106.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.80: H LYS 48 + H GLY 50 OK 80 81 100 100 3.7-4.9 3.0/8187=80, 4.6/6472=66...(13) H MET 46 - H GLY 50 far 0 98 0 - 6.5-8.4 Violated in 2 structures by 0.01 A. Peak 9811 from nnoeabs.peaks (2.40, 8.69, 121.53 ppm; 5.60 A): 4 out of 4 assignments used, quality = 1.00: QE MET 46 + H VAL 53 OK 93 93 100 100 2.1-5.8 10687=90, 10489/3.9=79...(11) HG2 MET 46 + H VAL 53 OK 92 92 100 100 3.4-4.7 3.3/10687=76...(13) HG3 GLN 47 + H VAL 53 OK 67 78 100 86 4.9-7.0 1.8/10438=46, 10438=37...(10) HG2 GLN 47 + H VAL 53 OK 67 78 100 86 4.2-6.9 10438=42, 1.8/10438=41...(10) Violated in 0 structures by 0.00 A. Peak 9819 from nnoeabs.peaks (1.30, 7.73, 119.01 ppm; 5.71 A): 3 out of 4 assignments used, quality = 0.98: HG13 ILE 58 + H GLN 62 OK 90 95 95 100 5.1-7.4 3.2/8294=95...(15) HG12 ILE 58 + H GLN 62 OK 69 87 80 100 6.1-7.8 3.2/8294=95...(12) HG3 LYS 24 + H GLN 62 OK 24 100 25 95 4.6-15.6 3.0/11350=77, ~11371=50...(9) QB ALA 104 - H GLN 62 far 8 78 10 - 6.7-9.1 Violated in 3 structures by 0.05 A. Peak 9837 from nnoeabs.peaks (0.57, 8.29, 127.59 ppm; 4.75 A): 4 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H LEU 64 OK 98 98 100 100 3.8-5.7 10580=96, 3.1/9812=77...(10) QD1 ILE 58 + H LEU 64 OK 97 97 100 100 2.2-4.7 9812=94, 8284/3.6=76...(11) QD1 LEU 66 + H LEU 64 OK 74 99 85 88 4.5-6.3 10990/4.3=68...(7) QD1 ILE 56 + H LEU 64 OK 55 63 100 88 3.1-5.7 9866/4.3=33, 3.1/6618=20...(19) Violated in 0 structures by 0.00 A. Peak 9853 from nnoeabs.peaks (0.78, 9.19, 124.99 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 95 + H ASP 65 OK 99 100 100 99 1.9-5.4 9931=67, 8730/6630=50...(19) QD2 LEU 72 - H ASP 65 far 4 83 5 - 5.0-9.4 QD1 LEU 72 - H ASP 65 far 0 73 0 - 6.9-10.2 QG2 VAL 73 - H ASP 65 far 0 68 0 - 7.7-10.1 QD1 LEU 79 - H ASP 65 far 0 100 0 - 9.3-13.3 Violated in 9 structures by 0.28 A. Peak 9867 from nnoeabs.peaks (6.96, 7.29, 113.07 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.83: QD PHE 38 + H PHE 67 OK 83 99 85 99 2.1-7.1 9868/2.8=62, 2.2/8397=50...(22) QD TYR 112 - H PHE 67 far 0 68 0 - 6.8-8.4 QD PHE 23 - H PHE 67 far 0 89 0 - 8.3-12.8 Violated in 10 structures by 0.60 A. Peak 9902 from nnoeabs.peaks (1.90, 8.30, 122.72 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: QE MET 68 + H VAL 71 OK 97 97 100 100 3.3-5.0 8455=96, 8425/6731=87...(19) HB3 LEU 69 + H VAL 71 OK 92 99 95 98 4.2-6.7 4.6/6722=62, 4.0/6720=60...(19) HB2 LYS 24 - H VAL 71 far 0 100 0 - 6.8-15.2 HB3 LYS 93 - H VAL 71 far 0 99 0 - 8.9-14.3 HB3 GLN 111 - H VAL 71 far 0 100 0 - 9.2-12.8 HB2 LYS 36 - H VAL 71 far 0 73 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 9929 from nnoeabs.peaks (7.16, 8.82, 121.54 ppm; 5.07 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 117 - H LEU 79 far 0 90 0 - 7.5-9.6 Violated in 20 structures by 3.51 A. Peak 9983 from nnoeabs.peaks (6.80, 7.63, 118.66 ppm; 4.97 A): 3 out of 3 assignments used, quality = 0.96: H LYS 76 + H VAL 82 OK 80 95 85 99 5.5-7.2 8649/3.2=71, ~8821=43...(17) HZ2 TRP 88 + H VAL 82 OK 70 83 90 94 5.7-6.9 8828/6895=52, ~10025=33...(9) QE TYR 112 + H VAL 82 OK 29 81 55 66 5.4-7.8 8823/6896=32...(6) Violated in 11 structures by 0.12 A. Peak 9995 from nnoeabs.peaks (1.54, 7.90, 117.55 ppm; 4.44 A): 2 out of 10 assignments used, quality = 0.97: QB ALA 135 + H ILE 83 OK 89 89 100 100 3.7-5.3 9998/6911=78...(15) HG3 LYS 85 + H ILE 83 OK 73 83 100 88 4.1-5.8 8856/3.2=34...(9) HB3 LEU 79 - H ILE 83 poor 19 97 20 - 5.3-6.8 HD2 LYS 85 - H ILE 83 poor 18 65 35 79 5.3-7.9 5.7/6950=23, ~10044=20...(10) HD2 LYS 76 - H ILE 83 poor 16 98 25 67 5.1-9.5 8664/6908=48, ~9882=12...(7) HG2 ARG 109 - H ILE 83 far 11 76 15 - 4.8-8.5 HG3 LYS 76 - H ILE 83 far 0 95 0 - 6.3-8.4 HB2 LEU 126 - H ILE 83 far 0 60 0 - 7.8-12.1 HG3 ARG 145 - H ILE 83 far 0 65 0 - 8.0-23.5 HG2 ARG 145 - H ILE 83 far 0 60 0 - 8.3-23.9 Violated in 2 structures by 0.02 A. Peak 10025 from nnoeabs.peaks (9.54, 7.90, 117.55 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 88 + H ILE 83 OK 100 100 100 100 3.7-5.3 8914/2.9=96...(16) Violated in 0 structures by 0.00 A. Peak 10030 from nnoeabs.peaks (8.56, 7.43, 110.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HD22 ASN 84 OK 100 100 100 100 4.6-5.3 3.1/6933=84...(9) Violated in 11 structures by 0.08 A. Peak 10036 from nnoeabs.peaks (0.72, 8.56, 116.66 ppm; 3.52 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 87 + H LYS 85 OK 87 92 95 99 3.0-5.3 2.1/8906=57...(22) QD2 LEU 87 + H LYS 85 OK 60 93 65 100 2.6-6.7 8906=64, 8904/3.0=42...(23) QD2 LEU 108 - H LYS 85 far 0 99 0 - 7.5-10.5 QD1 LEU 108 - H LYS 85 far 0 76 0 - 8.2-10.5 Violated in 10 structures by 0.19 A. Peak 10037 from nnoeabs.peaks (-1.13, 8.56, 116.66 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + H LYS 85 OK 100 100 100 100 4.0-4.7 9982=100, 2.4/6949=91...(15) QG1 VAL 82 - H CYS 121 far 0 37 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10048 from nnoeabs.peaks (3.68, 7.55, 117.50 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 83 + H LYS 86 OK 93 95 100 99 3.1-3.8 10011/3.0=60...(12) HA ILE 136 - H LYS 86 far 0 65 0 - 7.5-12.0 Violated in 0 structures by 0.00 A. Peak 10049 from nnoeabs.peaks (4.43, 7.55, 117.50 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 84 + H LYS 86 OK 99 99 100 100 4.0-4.6 8839=98, 3.6/6967=93...(10) Violated in 0 structures by 0.00 A. Peak 10057 from nnoeabs.peaks (7.21, 7.54, 118.45 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.93: HE3 TRP 88 + H TRP 88 OK 93 93 100 100 3.7-5.3 4.2/7016=74, 2822/3.0=73...(16) HE3 TRP 88 - H LEU 95 poor 17 58 30 - 6.0-9.3 HZ PHE 106 - H TRP 88 far 0 60 0 - 7.8-15.2 HE3 TRP 17 - H LEU 95 far 0 67 0 - 8.3-26.0 Violated in 6 structures by 0.05 A. Peak 10064 from nnoeabs.peaks (6.44, 9.54, 128.00 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + HE1 TRP 88 OK 96 96 100 100 5.0-5.0 5.0=99, 9985/8925=51...(12) Violated in 20 structures by 0.02 A. Peak 10066 from nnoeabs.peaks (1.39, 9.54, 128.00 ppm; 4.42 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 109 + HE1 TRP 88 OK 99 99 100 100 1.8-3.5 11043/8923=64...(34) HB VAL 82 + HE1 TRP 88 OK 81 90 90 99 3.9-6.3 2.1/8925=77, ~8828=42...(19) HG2 LYS 86 - HE1 TRP 88 far 5 100 5 - 5.7-8.9 HG LEU 132 - HE1 TRP 88 far 0 97 0 - 7.6-10.7 HD2 LYS 114 - HE1 TRP 88 far 0 83 0 - 8.6-13.8 HB2 LEU 69 - HE1 TRP 88 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 10074 from nnoeabs.peaks (0.92, 7.75, 117.84 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.65: QG2 ILE 91 + H GLU 90 OK 65 100 65 100 5.7-6.1 7056/7048=76...(19) HB2 LEU 108 - H GLU 90 far 0 99 0 - 7.7-10.8 QD2 LEU 29 - H GLU 90 far 0 99 0 - 9.0-16.6 Violated in 20 structures by 1.48 A. Peak 10075 from nnoeabs.peaks (1.16, 7.75, 117.84 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 92 + H GLU 90 OK 94 99 95 100 4.0-6.4 8947/3.5=79...(17) HG2 LYS 76 - H GLU 90 far 15 100 15 - 5.6-8.9 HB2 LEU 72 - H GLU 90 far 0 100 0 - 6.5-9.6 QD1 LEU 69 - H GLU 90 far 0 100 0 - 6.6-10.4 HB3 LEU 108 - H GLU 90 far 0 71 0 - 7.6-10.3 Violated in 8 structures by 0.29 A. Peak 10078 from nnoeabs.peaks (9.03, 7.75, 117.84 ppm; 5.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 10085 from nnoeabs.peaks (1.16, 7.53, 120.51 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: QG2 THR 92 + H ILE 91 OK 99 99 100 100 3.7-4.9 7076/7060=65...(26) HB2 LEU 72 + H ILE 91 OK 84 100 90 94 4.1-7.1 8537/7059=41...(22) HG2 LYS 76 - H ILE 91 poor 20 100 20 - 4.8-7.1 QD1 LEU 69 - H ILE 91 far 10 100 10 - 4.7-8.1 HB3 LEU 108 - H ILE 91 far 0 73 0 - 6.0-9.3 QD1 LEU 26 - H ILE 91 far 0 89 0 - 8.5-14.2 HG LEU 64 - H ILE 91 far 0 73 0 - 9.0-12.5 Violated in 8 structures by 0.09 A. Peak 10091 from nnoeabs.peaks (8.08, 7.62, 120.75 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + H LYS 93 OK 100 100 100 100 4.1-5.2 10090/2.9=89...(22) Violated in 1 structures by 0.01 A. Peak 10094 from nnoeabs.peaks (7.83, 8.67, 113.41 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.93: H GLY 94 + H THR 92 OK 93 93 100 100 3.7-4.9 7098/3.2=76...(16) H LEU 26 - H THR 92 far 0 100 0 - 9.2-14.6 Violated in 9 structures by 0.08 A. Peak 10103 from nnoeabs.peaks (1.28, 7.62, 120.75 ppm; 4.88 A): 3 out of 6 assignments used, quality = 0.89: QB ALA 104 + H LYS 93 OK 69 100 70 99 4.6-7.1 9197/7086=89...(12) QG2 THR 99 + H LYS 93 OK 50 89 60 94 4.3-7.4 10154=39, 9152/7089=35...(15) HB3 LEU 97 + H LYS 93 OK 29 85 35 99 4.0-7.6 9088/10091=44...(22) HG3 LYS 24 - H LYS 93 far 3 63 5 - 4.7-20.7 HG LEU 87 - H LYS 93 far 0 71 0 - 7.9-11.1 QG2 THR 102 - H LYS 93 far 0 99 0 - 9.7-14.2 Violated in 9 structures by 0.25 A. Peak 10104 from nnoeabs.peaks (1.28, 8.67, 113.41 ppm; 4.42 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 104 + H THR 92 OK 100 100 100 100 4.1-5.9 9197/7076=90...(12) HB3 LEU 97 + H THR 92 OK 20 68 30 100 3.9-7.9 3.2/10136=47...(25) QG2 THR 99 - H THR 92 far 4 73 5 - 5.6-9.4 HG3 LYS 24 - H THR 92 far 0 81 0 - 6.4-20.3 HG LEU 87 - H THR 92 far 0 87 0 - 6.7-9.4 QG2 THR 102 - H THR 92 far 0 92 0 - 9.8-12.8 Violated in 13 structures by 0.43 A. Peak 10113 from nnoeabs.peaks (4.37, 7.54, 118.97 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.98: HA ASN 96 + H LEU 95 OK 98 99 100 100 4.3-4.9 7130/7123=83...(19) HA ASP 65 - H LEU 95 far 0 93 0 - 6.2-11.5 HA ASP 30 - H LEU 95 far 0 83 0 - 7.9-15.1 HA3 GLY 77 - H TRP 88 far 0 58 0 - 9.3-10.9 HA ARG 144 - H TRP 88 far 0 65 0 - 9.7-25.9 HB THR 18 - H LEU 95 far 0 92 0 - 9.7-24.9 Violated in 20 structures by 0.55 A. Peak 10124 from nnoeabs.peaks (8.09, 7.60, 113.11 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.94: H ASN 96 + HD22 ASN 96 OK 94 95 100 100 3.4-4.8 3174/7145=84...(7) H ASP 16 - HD22 ASN 96 far 0 100 0 - 9.1-18.0 H TYR 115 - HD22 ASN 96 far 0 63 0 - 9.6-22.1 Violated in 1 structures by 0.01 A. Peak 10125 from nnoeabs.peaks (8.69, 7.65, 117.93 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.48: H THR 92 + H LEU 97 OK 48 89 55 99 5.0-7.4 2.9/9101=76...(11) Violated in 20 structures by 1.42 A. Peak 10126 from nnoeabs.peaks (4.57, 8.08, 116.13 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 97 + H ASN 96 OK 92 92 100 100 4.1-5.6 2.9/7149=95, 3.0/9088=65...(15) HA PRO 98 - H ASN 96 poor 12 83 35 40 5.7-8.7 3224/10133=13...(5) HA MET 59 - H ASN 96 far 5 99 5 - 5.4-10.9 HA GLU 28 - H ASN 96 far 0 83 0 - 7.2-14.9 Violated in 16 structures by 0.32 A. Peak 10127 from nnoeabs.peaks (1.89, 7.65, 117.93 ppm; 4.53 A): 1 out of 9 assignments used, quality = 0.48: HB2 MET 59 + H LEU 97 OK 48 71 80 84 3.4-6.7 10109/7160=24, ~1610=21...(16) HB3 LYS 93 - H LEU 97 far 15 100 15 - 5.3-7.9 HB2 LYS 24 - H LEU 97 far 15 99 15 - 4.9-14.8 HB ILE 101 - H LEU 97 far 10 99 10 - 3.6-10.7 HB3 LEU 69 - H LEU 97 far 10 97 10 - 3.9-12.2 HG3 PRO 12 - H LEU 97 lone 0 60 35 1 3.3-18.4 HB3 ARG 89 - H LEU 97 far 0 99 0 - 6.2-12.3 HB3 GLN 111 - H LEU 97 far 0 100 0 - 7.2-13.5 QE MET 68 - H LEU 97 far 0 95 0 - 7.3-10.1 Violated in 14 structures by 0.63 A. Peak 10155 from nnoeabs.peaks (8.31, 7.73, 114.05 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: H THR 99 + H SER 100 OK 100 100 100 100 1.6-3.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 10165 from nnoeabs.peaks (0.90, 7.73, 114.05 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + H SER 100 OK 97 97 100 100 2.2-6.1 3.2/9166=75...(19) QG2 ILE 101 + H SER 100 OK 94 95 100 100 3.1-6.0 2.1/9166=89, 4.0/7181=65...(17) QD1 LEU 97 + H SER 100 OK 36 92 50 78 3.2-7.6 9155/4.0=40...(8) QD2 LEU 29 - H SER 100 far 0 85 0 - 9.2-17.6 QG1 VAL 63 - H SER 100 far 0 97 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 10168 from nnoeabs.peaks (6.91, 7.43, 121.94 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 23 - H ILE 101 far 0 68 0 - 7.6-21.5 HE21 GLN 22 - H ILE 101 far 0 96 0 - 9.7-27.6 Violated in 20 structures by 9.93 A. Peak 10175 from nnoeabs.peaks (4.12, 7.43, 121.94 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.85: HA THR 99 + H ILE 101 OK 85 89 100 96 3.4-4.8 10152=54, 3.6/7181=51...(12) Violated in 9 structures by 0.12 A. Peak 10188 from nnoeabs.peaks (0.89, 8.40, 115.87 ppm; 5.61 A): 3 out of 14 assignments used, quality = 1.00: QD1 ILE 101 + H SER 103 OK 95 98 100 97 2.0-5.6 10541=48, 10172/4.6=37...(13) QG2 ILE 101 + H SER 103 OK 94 96 100 98 1.6-5.4 9189/3.6=53, 3343/4.6=49...(13) QG1 VAL 53 + H LEU 116 OK 44 47 100 94 4.1-7.1 9834/4.8=66...(11) HB3 LEU 42 - H LEU 116 poor 9 29 90 36 5.1-7.8 ~8158=16, 3.2/11435=16...(4) QD1 LEU 97 - H SER 103 poor 7 93 30 27 5.4-10.4 3226/7210=9, 10134/4.6=7...(6) QG2 ILE 136 - H LEU 116 far 2 46 5 - 6.4-9.5 QG2 ILE 56 - H LEU 116 far 1 25 5 - 6.9-10.0 HB2 LEU 64 - H SER 103 far 0 73 0 - 8.1-13.7 QG2 VAL 80 - H LEU 116 far 0 52 0 - 8.7-10.5 QD2 LEU 29 - H LEU 116 far 0 37 0 - 9.3-14.6 HB2 LEU 64 - H LEU 116 far 0 32 0 - 9.3-11.4 QG1 VAL 63 - H LEU 116 far 0 46 0 - 9.5-13.4 QG2 ILE 56 - H SER 103 far 0 60 0 - 9.5-14.1 QD1 LEU 97 - H LEU 116 far 0 44 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 10212 from nnoeabs.peaks (7.36, 7.70, 117.43 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.89: H ARG 109 + H PHE 106 OK 89 90 100 98 4.2-5.1 7281/3.0=67...(10) Violated in 6 structures by 0.02 A. Peak 10213 from nnoeabs.peaks (0.76, 7.70, 117.43 ppm; 5.47 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 108 + H PHE 106 OK 96 96 100 100 3.4-5.3 9260/3.6=78...(14) QD2 LEU 108 + H PHE 106 OK 61 63 100 97 3.1-6.9 9221/7237=39...(14) QG2 VAL 73 - H PHE 106 far 0 100 0 - 7.7-10.3 QD1 ILE 136 - H PHE 106 far 0 100 0 - 7.7-12.0 QD2 LEU 95 - H PHE 106 far 0 85 0 - 8.2-12.2 QD1 LEU 79 - H PHE 106 far 0 76 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 10214 from nnoeabs.peaks (3.73, 7.70, 117.43 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.92: HA THR 107 + H PHE 106 OK 92 92 100 100 4.8-5.4 3.0/7244=95...(12) HA LEU 108 - H PHE 106 far 0 100 0 - 6.6-7.2 HA ILE 136 - H PHE 106 far 0 85 0 - 8.4-12.7 Violated in 11 structures by 0.16 A. Peak 10217 from nnoeabs.peaks (4.02, 7.70, 117.43 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: HB THR 107 + H PHE 106 OK 97 100 100 97 4.0-4.9 3454/7244=57...(13) HB2 SER 103 + H PHE 106 OK 92 99 100 93 2.3-4.6 10148/7239=46...(10) HB3 SER 100 - H PHE 106 far 0 99 0 - 9.8-12.9 Violated in 8 structures by 0.06 A. Peak 10222 from nnoeabs.peaks (1.14, 8.15, 118.33 ppm; 4.29 A): 2 out of 3 assignments used, quality = 0.94: QB ALA 105 + H THR 107 OK 87 87 100 100 4.3-4.9 10211=73, 2.9/7231=72...(20) QG2 THR 92 + H THR 107 OK 54 87 70 89 4.8-6.2 10085/3454=44...(10) HG LEU 64 - H THR 107 far 0 100 0 - 7.8-10.1 Violated in 8 structures by 0.07 A. Peak 10236 from nnoeabs.peaks (6.43, 7.34, 118.51 ppm; 6.05 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + H ARG 109 OK 100 100 100 100 4.1-6.9 2.5/9269=93, 9268/2.9=92...(19) Violated in 3 structures by 0.08 A. Peak 10239 from nnoeabs.peaks (1.21, 7.82, 114.50 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.99: QG2 THR 107 + H THR 110 OK 96 97 100 99 3.8-5.3 9286/7314=74...(12) HB3 LEU 108 + H THR 110 OK 65 73 90 98 4.9-7.0 4.4/7298=74, 3.6/7303=39...(13) HG12 ILE 101 - H THR 110 far 0 81 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 10247 from nnoeabs.peaks (6.83, 8.87, 118.99 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: HZ2 TRP 88 + H MET 113 OK 97 97 100 100 4.2-6.6 8718/9317=91...(12) HE21 GLN 133 - H MET 113 far 7 65 10 - 7.6-12.8 Violated in 0 structures by 0.00 A. Peak 10254 from nnoeabs.peaks (0.42, 8.87, 118.99 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 132 + H MET 113 OK 78 78 100 100 3.1-5.0 9328/3714=92...(16) HG2 LYS 114 + H MET 113 OK 65 65 100 100 3.9-7.0 ~3776=90, ~6457=85...(22) QG2 VAL 82 - H MET 113 poor 20 100 20 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 10287 from nnoeabs.peaks (7.16, 8.38, 115.59 ppm; 5.20 A): 3 out of 3 assignments used, quality = 1.00: QE TYR 115 + H LEU 116 OK 100 100 100 100 5.0-6.4 7432/7435=78...(13) QD TYR 117 + H LEU 116 OK 91 95 100 96 4.1-6.2 7459/4.5=48, 2.7/9380=27...(15) QD PHE 106 + H SER 103 OK 32 36 100 88 3.0-4.9 ~10149=47, 10189/4.1=41...(7) Violated in 0 structures by 0.00 A. Peak 10288 from nnoeabs.peaks (6.91, 8.38, 115.59 ppm; 6.07 A): 1 out of 4 assignments used, quality = 0.85: QD TYR 112 + H LEU 116 OK 85 85 100 100 2.4-5.8 3.7/9381=92, 9405/4.5=74...(11) HE21 GLN 111 - H LEU 116 far 7 71 10 - 6.1-11.0 HE21 GLN 111 - H SER 103 far 2 30 5 - 7.5-15.0 HD2 HIS 14 - H SER 103 far 0 45 0 - 9.2-22.4 Violated in 0 structures by 0.00 A. Peak 10294 from nnoeabs.peaks (0.59, 8.38, 115.59 ppm; 5.05 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 66 + H LEU 116 OK 96 97 100 100 3.4-6.0 9368/7435=76...(14) QD1 ILE 56 - H LEU 116 poor 19 97 20 - 6.1-8.9 QD1 LEU 132 - H LEU 116 far 5 100 5 - 6.4-8.0 QG2 ILE 58 - H SER 103 far 0 49 0 - 7.4-13.2 QD1 ILE 58 - H SER 103 far 0 25 0 - 9.5-15.1 Violated in 5 structures by 0.07 A. Peak 10300 from nnoeabs.peaks (0.63, 8.40, 120.32 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 79 + H TYR 117 OK 90 97 95 97 2.8-6.0 8717/9405=59...(14) QD1 LEU 126 - H TYR 117 far 5 99 5 - 5.2-12.1 QD2 LEU 64 - H TYR 117 far 0 100 0 - 6.9-9.3 Violated in 5 structures by 0.23 A. Peak 10304 from nnoeabs.peaks (7.21, 7.86, 121.00 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.88: QD PHE 45 + H TYR 119 OK 85 95 90 100 2.2-7.8 8161/9420=67...(12) HE3 TRP 17 + H TRP 17 OK 22 34 100 64 3.6-6.2 5.9=62, 5.1/6049=6 QD TYR 27 - H TRP 17 far 0 35 0 - 7.4-18.6 Violated in 4 structures by 0.06 A. Peak 10305 from nnoeabs.peaks (6.98, 7.86, 121.00 ppm; 5.27 A): 1 out of 6 assignments used, quality = 0.60: HZ PHE 45 + H TYR 119 OK 60 60 100 100 2.9-6.5 9429/2.8=75, ~9428=56...(16) HH2 TRP 17 - H TRP 17 far 3 28 10 - 6.0-8.9 HD2 HIS 10 - H TRP 17 far 2 36 5 - 6.8-20.9 QD PHE 38 - H TYR 119 far 0 90 0 - 6.9-12.3 QE PHE 43 - H TYR 119 far 0 89 0 - 9.1-11.9 HD22 ASN 130 - H TYR 119 far 0 81 0 - 9.2-13.3 Violated in 4 structures by 0.13 A. Peak 10306 from nnoeabs.peaks (6.24, 7.86, 121.00 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 119 + H TYR 119 OK 98 98 100 100 3.3-6.2 4.5/7471=76, 4.5/7470=76...(6) HZ PHE 38 + H TYR 119 OK 38 97 50 79 4.3-12.9 5676/4.0=21...(9) Violated in 12 structures by 0.24 A. Peak 10336 from nnoeabs.peaks (7.65, 8.21, 115.50 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.95: H GLU 122 + H ARG 124 OK 95 96 100 99 3.5-4.2 3.1/7540=90, 3.6/9488=41...(9) Violated in 0 structures by 0.00 A. Peak 10340 from nnoeabs.peaks (2.30, 7.46, 120.20 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.97: HG2 GLU 120 + H LEU 126 OK 89 100 100 89 2.6-5.2 9494/7578=38...(20) HG3 GLU 120 + H LEU 126 OK 76 90 95 89 2.5-6.8 9494/7578=34...(21) HG3 GLU 75 - H LEU 126 far 0 97 0 - 8.3-12.2 HG3 GLU 81 - H LEU 126 far 0 96 0 - 9.1-14.3 HG2 GLU 131 - H LEU 126 far 0 71 0 - 9.2-12.7 HB3 MET 113 - H LEU 126 far 0 63 0 - 9.8-14.9 Violated in 1 structures by 0.00 A. Peak 10351 from nnoeabs.peaks (8.24, 8.97, 114.17 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: H GLY 125 + H SER 127 OK 98 98 100 100 3.5-5.4 4.6/7582=97...(8) H THR 74 + H SER 127 OK 73 90 90 90 6.5-10.0 9496/10349=70...(4) H ARG 124 + H SER 127 OK 59 71 100 83 6.1-7.8 7571/7582=38...(6) Violated in 0 structures by 0.00 A. Peak 10354 from nnoeabs.peaks (8.20, 8.30, 115.99 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.90: H GLU 131 + H ASN 128 OK 90 90 100 100 4.0-5.3 10393=85, 4.0/9500=53...(16) H GLY 125 - H ASN 128 far 0 60 0 - 7.1-9.0 H ARG 124 - H ASN 128 far 0 95 0 - 9.4-11.2 H THR 74 - H ASN 128 far 0 78 0 - 9.5-12.9 H ILE 136 - H ASN 128 far 0 89 0 - 9.6-11.7 Violated in 19 structures by 0.64 A. Peak 10355 from nnoeabs.peaks (8.96, 8.30, 115.99 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H SER 127 + H ASN 128 OK 100 100 100 100 3.2-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 10365 from nnoeabs.peaks (0.92, 8.97, 114.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.78: QG2 VAL 80 + H SER 127 OK 78 78 100 99 3.7-5.9 9521/4.0=84, 9520/4.0=84 QG2 ILE 91 - H SER 127 far 0 97 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 10366 from nnoeabs.peaks (0.81, 8.30, 115.99 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 80 + H ASN 128 OK 90 90 100 100 4.8-6.1 2.1/9523=93...(10) QD2 LEU 126 - H ASN 128 poor 20 78 25 - 4.1-8.2 QG2 THR 74 - H ASN 128 poor 12 60 20 - 4.5-10.0 Violated in 18 structures by 0.44 A. Peak 10373 from nnoeabs.peaks (8.18, 7.72, 115.38 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 131 + HD21 ASN 128 OK 100 100 100 100 2.9-4.2 10374/1.7=75...(15) Violated in 0 structures by 0.00 A. Peak 10374 from nnoeabs.peaks (8.20, 7.00, 115.38 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.93: H GLU 131 + HD22 ASN 128 OK 93 93 100 100 4.6-5.6 10373/1.7=66...(12) Violated in 19 structures by 0.42 A. Peak 10384 from nnoeabs.peaks (4.93, 7.64, 113.38 ppm; 4.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 10386 from nnoeabs.peaks (8.70, 7.64, 113.38 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD21 ASN 130 OK 92 92 100 100 2.5-3.5 10387/1.7=83...(10) Violated in 0 structures by 0.00 A. Peak 10387 from nnoeabs.peaks (8.70, 7.00, 113.38 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD22 ASN 130 OK 92 92 100 100 4.0-5.0 7627=77, 10386/1.7=75...(10) Violated in 17 structures by 0.20 A. Peak 10388 from nnoeabs.peaks (8.30, 8.68, 117.41 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.49: H ASN 128 + H ASN 130 OK 49 99 50 100 5.2-6.9 10393/7628=75...(10) Violated in 20 structures by 1.38 A. Peak 10390 from nnoeabs.peaks (8.05, 8.68, 117.41 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.96: H GLN 133 + H ASN 130 OK 96 96 100 100 5.0-5.8 4414/2.9=91...(6) Violated in 2 structures by 0.02 A. Peak 10393 from nnoeabs.peaks (8.31, 8.18, 122.13 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + H GLU 131 OK 100 100 100 100 4.0-5.3 10354=80, 9500/4.0=50...(16) Violated in 19 structures by 0.73 A. Peak 10399 from nnoeabs.peaks (7.02, 8.18, 122.13 ppm; 5.36 A): 2 out of 3 assignments used, quality = 0.97: HD22 ASN 128 + H GLU 131 OK 83 83 100 100 4.6-5.6 1.7/10373=88...(12) HD22 ASN 130 + H GLU 131 OK 83 83 100 100 2.9-6.5 3.4/7646=89, 3.4/4423=87...(4) HZ PHE 45 - H GLU 131 far 0 96 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 10403 from nnoeabs.peaks (4.61, 7.73, 121.57 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 129 + H LEU 132 OK 99 100 100 99 3.1-4.5 9591/7669=50...(16) Violated in 2 structures by 0.04 A. Peak 10425 from nnoeabs.peaks (1.49, 7.73, 121.57 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 134 + H LEU 132 OK 93 93 100 99 4.3-4.7 4574/3.6=65...(13) HB2 GLU 122 - H LEU 132 far 0 90 0 - 9.4-15.6 Violated in 20 structures by 0.42 A. Peak 10435 from nnoeabs.peaks (8.06, 6.81, 114.47 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.81: H GLN 133 + HE21 GLN 133 OK 81 81 100 100 4.2-6.4 2.8/7695=87, ~7703=71...(10) Violated in 13 structures by 0.44 A. Peak 10436 from nnoeabs.peaks (8.21, 6.81, 114.47 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.80: H ILE 136 + HE21 GLN 133 OK 80 100 80 100 4.6-7.1 4611/9665=79...(11) H ARG 141 - HE21 GLN 133 far 0 93 0 - 7.7-10.1 Violated in 11 structures by 0.65 A. Peak 10437 from nnoeabs.peaks (8.47, 6.81, 114.47 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.78: H ASP 137 + HE21 GLN 133 OK 78 78 100 100 3.2-5.7 4.3/9610=64...(12) Violated in 9 structures by 0.20 A. Peak 10440 from nnoeabs.peaks (4.48, 6.81, 114.47 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.81: HA ASP 137 + HE21 GLN 133 OK 81 81 100 100 3.6-6.2 2.9/10437=75...(10) Violated in 5 structures by 0.12 A. Peak 10441 from nnoeabs.peaks (4.47, 7.79, 114.47 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.90: HA ASP 137 + HE22 GLN 133 OK 90 100 90 100 3.7-7.4 9679/9607=85...(11) Violated in 8 structures by 0.30 A. Peak 10449 from nnoeabs.peaks (8.44, 7.69, 119.76 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + H ALA 134 OK 100 100 100 100 4.5-4.8 4571/2.8=90...(19) Violated in 0 structures by 0.00 A. Peak 10460 from nnoeabs.peaks (4.47, 8.22, 118.96 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 137 + H ILE 136 OK 99 99 100 100 5.0-5.3 2.9/7759=90...(19) Violated in 20 structures by 0.49 A. Peak 10464 from nnoeabs.peaks (1.35, 8.22, 118.96 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.71: HG LEU 132 + H ILE 136 OK 71 71 100 100 4.3-5.8 2.1/9680=90...(19) HB2 ARG 109 - H ILE 136 far 6 63 10 - 5.6-9.0 HB VAL 82 - H ILE 136 far 0 85 0 - 9.1-11.2 HB3 ARG 49 - H ILE 136 far 0 99 0 - 9.5-14.7 Violated in 8 structures by 0.10 A. Peak 10471 from nnoeabs.peaks (2.44, 8.45, 121.14 ppm; 5.16 A): 2 out of 6 assignments used, quality = 0.98: HG3 GLN 133 + H ASP 137 OK 90 90 100 100 3.1-6.1 4.0/7755=74...(17) HG2 GLN 133 + H ASP 137 OK 82 92 90 100 4.9-6.9 4.0/7755=74...(16) HB3 PRO 118 - H ASP 137 far 0 87 0 - 7.3-15.3 QE MET 46 - H ASP 137 far 0 85 0 - 8.1-14.8 HG3 GLU 131 - H ASP 137 far 0 100 0 - 9.2-11.2 HB3 GLU 131 - H ASP 137 far 0 89 0 - 9.9-10.7 Violated in 3 structures by 0.05 A. Peak 10474 from nnoeabs.peaks (3.85, 8.14, 115.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 133 - H SER 138 far 0 81 0 - 6.1-7.1 HD2 PRO 118 - H SER 138 far 0 71 0 - 9.7-16.0 Violated in 20 structures by 2.09 A. Peak 10475 from nnoeabs.peaks (4.00, 8.45, 121.14 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.95: HB3 SER 138 + H ASP 137 OK 95 100 95 100 4.7-5.9 10481=78, 4.0/7776=69...(21) HB2 SER 138 - H ASP 137 far 15 100 15 - 4.8-6.5 HA LYS 114 - H ASP 137 far 0 100 0 - 7.1-12.1 HA MET 113 - H ASP 137 far 0 100 0 - 8.2-10.7 HA3 GLY 143 - H ASP 137 far 0 73 0 - 9.4-13.6 Violated in 20 structures by 0.60 A. Peak 10477 from nnoeabs.peaks (6.81, 8.14, 115.13 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.55: HE21 GLN 133 + H SER 138 OK 55 100 55 100 5.9-8.4 9610/9702=80...(5) HZ2 TRP 88 - H SER 138 far 0 92 0 - 9.7-11.8 QE TYR 112 - H SER 138 far 0 68 0 - 9.8-14.9 Violated in 20 structures by 1.59 A. Peak 10478 from nnoeabs.peaks (7.72, 8.45, 121.14 ppm; 6.01 A): 0 out of 1 assignment used, quality = 0.00: H LEU 132 - H ASP 137 far 0 100 0 - 7.6-8.2 Violated in 20 structures by 1.98 A. Peak 10483 from nnoeabs.peaks (9.67, 8.14, 115.13 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 10484 from nnoeabs.peaks (4.65, 8.14, 115.13 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 139 + H SER 138 OK 100 100 100 100 5.3-5.4 3.0/7790=91...(14) HG1 THR 110 - H SER 138 far 0 99 0 - 7.8-11.4 Violated in 20 structures by 0.67 A. Peak 10491 from nnoeabs.peaks (6.96, 7.93, 119.91 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 139 + H ASN 139 OK 99 99 100 100 2.5-4.1 7802/3.0=77, ~7808=57...(13) Violated in 0 structures by 0.00 A. Peak 10492 from nnoeabs.peaks (8.15, 6.95, 114.43 ppm; 5.27 A): 1 out of 4 assignments used, quality = 0.99: H SER 138 + HD21 ASN 139 OK 99 100 100 100 3.7-5.8 7790/10491=75...(9) H LEU 87 - HD21 ASN 139 far 0 57 0 - 7.6-13.3 H TYR 115 - HD21 ASN 139 far 0 65 0 - 9.4-16.5 H THR 107 - HD21 ASN 139 far 0 100 0 - 9.8-12.9 Violated in 11 structures by 0.18 A. Peak 10501 from nnoeabs.peaks (4.50, 8.20, 121.17 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 10509 from nnoeabs.peaks (7.99, 8.19, 120.42 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.87: H ARG 140 + H GLU 142 OK 87 100 100 87 3.9-5.0 7830=37, 4723/7852=32...(12) H ARG 145 - H GLU 142 poor 19 95 20 - 5.3-9.1 H THR 51 - H GLU 142 far 0 85 0 - 9.2-22.0 Violated in 10 structures by 0.17 A. Peak 10530 from nnoeabs.peaks (0.89, 9.31, 129.85 ppm; 5.99 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + H ALA 60 OK 100 100 100 100 1.7-5.5 10177/2.9=100, ~8316=74...(19) QG2 ILE 101 + H ALA 60 OK 99 99 100 100 1.7-5.4 ~10177=72, ~8316=61...(21) QD1 LEU 97 + H ALA 60 OK 74 99 75 100 2.6-8.0 11585/2.9=97, ~11586=86...(15) QD1 LEU 64 + H ALA 60 OK 28 60 75 62 5.2-8.0 10627/4.1=17...(7) QG1 VAL 63 - H ALA 60 poor 17 87 20 - 7.3-8.5 QG2 ILE 56 - H ALA 60 poor 12 76 35 44 6.7-9.2 8272/10583=14...(7) Violated in 0 structures by 0.00 A. Peak 10531 from nnoeabs.peaks (3.60, 9.54, 128.00 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 109 + HE1 TRP 88 OK 96 96 100 100 2.0-4.5 9267/2.8=81, 3.9/8920=70...(24) Violated in 0 structures by 0.00 A. Peak 10532 from nnoeabs.peaks (2.05, 7.73, 114.05 ppm; 6.00 A): 2 out of 5 assignments used, quality = 1.00: HG3 PRO 98 + H SER 100 OK 99 100 100 99 3.2-6.6 2.3/9167=95...(11) HG2 PRO 98 + H SER 100 OK 99 99 100 99 2.6-6.0 2.3/9167=95...(11) HB3 GLN 62 - H SER 100 far 9 90 10 - 7.1-12.1 HB2 GLU 90 - H SER 100 far 0 68 0 - 8.6-15.4 HB3 LYS 61 - H SER 100 far 0 81 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 10533 from nnoeabs.peaks (2.04, 7.43, 121.94 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + H ILE 101 OK 99 100 100 99 2.4-4.8 2.3/10146=46...(12) HG3 PRO 98 + H ILE 101 OK 85 92 95 97 2.4-6.6 2.3/10146=46...(12) HB3 GLN 62 - H ILE 101 far 0 68 0 - 7.1-12.3 HB2 GLU 90 - H ILE 101 far 0 90 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 10538 from nnoeabs.peaks (3.86, 8.40, 120.32 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 133 - H TYR 117 poor 12 60 20 - 6.9-9.9 HB2 SER 127 - H TYR 117 far 0 85 0 - 9.2-13.5 Violated in 20 structures by 1.51 A. Peak 10539 from nnoeabs.peaks (2.99, 8.68, 117.41 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASN 128 + H ASN 130 OK 98 99 100 99 3.3-5.1 10357/7628=52...(12) Violated in 12 structures by 0.24 A. Peak 10557 from nnoeabs.peaks (9.20, 7.34, 118.51 ppm; 5.91 A): 1 out of 2 assignments used, quality = 1.00: H TYR 112 + H ARG 109 OK 100 100 100 100 4.4-4.9 7354/2.9=94...(13) H ASP 65 - H ARG 109 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 10558 from nnoeabs.peaks (9.55, 7.34, 118.51 ppm; 5.86 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 88 + H ARG 109 OK 95 95 100 100 2.3-4.6 2.8/9269=87...(20) Violated in 0 structures by 0.00 A. Peak 10559 from nnoeabs.peaks (6.45, 9.19, 121.48 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.88: HH2 TRP 88 + H TYR 112 OK 88 89 100 99 3.9-6.8 8721/9298=88...(5) Violated in 5 structures by 0.11 A. Peak 10562 from nnoeabs.peaks (2.38, 8.97, 125.89 ppm; 6.44 A): 2 out of 5 assignments used, quality = 1.00: HG2 MET 59 + H MET 59 OK 100 100 100 100 3.2-5.0 4.7=100 HG3 MET 59 + H MET 59 OK 99 99 100 100 2.1-5.2 4.7=100 HG3 GLN 25 - H MET 59 poor 16 81 20 - 7.4-14.5 HG2 GLN 25 - H MET 59 far 10 99 10 - 7.0-12.8 HG3 MET 11 - H MET 59 far 0 100 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 10612 from nnoeabs.peaks (7.84, 7.84, 119.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 55 + H ARG 55 OK 100 100 - 100 Peak 10613 from nnoeabs.peaks (8.66, 7.84, 119.00 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 56 + H ARG 55 OK 100 100 100 100 3.7-4.6 4.5=100 H VAL 53 + H ARG 55 OK 63 65 100 96 6.1-7.2 4.0/10618=95, 8244/4.5=9 Violated in 0 structures by 0.00 A. Peak 10614 from nnoeabs.peaks (8.26, 7.84, 119.00 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H LEU 64 - H ARG 55 far 0 71 0 - 8.9-10.8 Violated in 20 structures by 4.40 A. Peak 10615 from nnoeabs.peaks (4.69, 7.84, 119.00 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 55 + H ARG 55 OK 100 100 100 100 2.8-2.9 3.0=100 HA MET 11 - H ARG 55 far 0 63 0 - 8.0-24.2 Violated in 0 structures by 0.00 A. Peak 10616 from nnoeabs.peaks (1.78, 7.84, 119.00 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 55 + H ARG 55 OK 100 100 100 100 2.2-3.7 4.0=100 HG2 PRO 57 - H ARG 55 far 0 100 0 - 7.0-9.0 HB3 LYS 24 - H ARG 55 far 0 85 0 - 8.5-19.5 HB3 ARG 145 - H ARG 55 far 0 95 0 - 9.7-29.8 HB2 PRO 12 - H ARG 55 far 0 85 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 10617 from nnoeabs.peaks (1.54, 7.84, 119.00 ppm; 4.68 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 55 + H ARG 55 OK 99 100 100 99 1.9-5.2 5.1=78, 1416/4.0=39...(13) HG3 ARG 55 + H ARG 55 OK 98 100 100 99 2.4-5.1 5.1=78, 1416/4.0=39...(13) HG3 PRO 57 - H ARG 55 far 0 73 0 - 7.8-9.5 HG2 ARG 145 - H ARG 55 far 0 65 0 - 8.2-30.2 HG3 ARG 145 - H ARG 55 far 0 71 0 - 8.8-29.5 HB2 LEU 66 - H ARG 55 far 0 60 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 10618 from nnoeabs.peaks (0.91, 7.84, 119.00 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.69: QG1 VAL 53 + H ARG 55 OK 69 99 85 81 2.8-6.8 8239=41, 10933/4.5=37...(11) QG2 VAL 63 - H ARG 55 far 0 93 0 - 6.5-9.9 QG1 VAL 63 - H ARG 55 far 0 99 0 - 6.9-11.4 HB2 LEU 64 - H ARG 55 far 0 99 0 - 8.5-11.6 Violated in 12 structures by 0.73 A. Peak 10619 from nnoeabs.peaks (4.81, 7.84, 119.00 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.94: HA ASN 54 + H ARG 55 OK 94 95 100 99 3.3-3.6 3.6=99 Violated in 8 structures by 0.00 A. Peak 10620 from nnoeabs.peaks (2.83, 7.84, 119.00 ppm; 6.59 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 54 + H ARG 55 OK 100 100 100 100 1.8-3.9 4.5=100 HE3 LYS 114 - H ARG 55 far 14 92 15 - 4.1-15.3 Violated in 0 structures by 0.00 A. Peak 10621 from nnoeabs.peaks (2.75, 7.84, 119.00 ppm; 5.58 A): 2 out of 4 assignments used, quality = 1.00: HB2 ASN 54 + H ARG 55 OK 100 100 100 100 1.9-3.7 4.5=100 HB3 PHE 43 + H ARG 55 OK 28 100 45 63 5.9-11.4 2.7/11212=26...(6) HE2 LYS 114 - H ARG 55 far 5 97 5 - 5.2-16.2 HB3 MET 46 - H ARG 55 far 0 65 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 10653 from nnoeabs.peaks (8.54, 8.01, 109.39 ppm; 5.79 A): 2 out of 2 assignments used, quality = 0.86: H MET 46 + H THR 51 OK 68 100 75 90 6.2-8.1 1082/8217=75...(6) H LYS 48 + H THR 51 OK 57 57 100 100 4.9-5.6 3.0/8207=84...(11) Violated in 0 structures by 0.00 A. Peak 10670 from nnoeabs.peaks (0.97, 7.39, 115.67 ppm; 4.62 A): 3 out of 5 assignments used, quality = 0.98: QG2 THR 51 + H ARG 49 OK 96 96 100 100 3.1-4.2 8192/6472=69...(18) QD1 LEU 116 + H LYS 114 OK 52 86 85 71 4.8-7.1 4.6/9404=38...(8) QG2 THR 51 + H LYS 114 OK 28 95 100 30 3.9-5.9 10647=12, 8226/3.9=8...(4) HG12 ILE 136 - H LYS 114 far 8 84 10 - 3.9-8.5 QD1 LEU 116 - H ARG 49 far 0 87 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 10676 from nnoeabs.peaks (2.06, 7.99, 119.79 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 52 + H GLN 47 OK 100 100 100 100 2.3-5.1 10674/2.9=80, ~8174=47...(24) HD2 ARG 49 - H GLN 47 far 14 96 15 - 4.7-8.2 HG2 PRO 118 - H GLN 47 far 0 63 0 - 6.3-12.3 HG2 GLU 122 - H GLN 47 far 0 85 0 - 9.8-13.7 Violated in 6 structures by 0.04 A. Peak 10679 from nnoeabs.peaks (4.13, 7.99, 119.79 ppm; 4.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 10713 from nnoeabs.peaks (1.06, 8.54, 117.25 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 53 + H MET 46 OK 96 100 100 96 3.5-5.8 10699/1082=49...(10) HB2 LEU 116 - H MET 46 far 0 78 0 - 6.7-10.1 HG3 LYS 114 - H MET 46 far 0 100 0 - 7.9-11.5 QD2 LEU 26 - H MET 46 far 0 89 0 - 9.6-14.0 Violated in 13 structures by 0.43 A. Peak 10714 from nnoeabs.peaks (0.54, 8.54, 117.25 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.64: QD1 LEU 42 + H MET 46 OK 64 65 100 97 2.6-5.4 10740=46, ~10508=40...(12) Violated in 1 structures by 0.01 A. Peak 10733 from nnoeabs.peaks (1.01, 8.64, 121.36 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + H LEU 42 OK 100 100 100 100 4.0-6.4 9392/6316=74...(13) QD1 LEU 116 - H LEU 42 far 8 81 10 - 5.3-8.8 HB2 LEU 116 - H LEU 42 far 0 65 0 - 6.4-9.6 QD2 LEU 69 - H LEU 42 far 0 100 0 - 8.0-12.9 Violated in 13 structures by 0.52 A. Peak 10734 from nnoeabs.peaks (0.66, 8.64, 121.36 ppm; 5.71 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H LEU 42 OK 100 100 100 100 4.8-5.6 11439/4.4=82...(13) QD2 LEU 66 + H LEU 42 OK 87 99 90 98 4.6-10.2 8405/6316=83...(12) HB3 LEU 116 - H LEU 42 far 9 90 10 - 5.4-10.8 Violated in 0 structures by 0.00 A. Peak 10759 from nnoeabs.peaks (1.05, 8.27, 119.51 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.67: QD2 LEU 26 + H LEU 39 OK 52 73 75 94 4.3-8.8 8121/861=48...(19) HG2 ARG 35 + H LEU 39 OK 32 85 40 94 4.2-8.4 3.9/6252=37...(25) HB2 LEU 116 - H LEU 39 poor 18 92 20 - 5.2-10.7 QG2 VAL 53 - H LEU 39 far 0 100 0 - 6.7-9.8 Violated in 13 structures by 0.41 A. Peak 10764 from nnoeabs.peaks (4.11, 7.21, 115.43 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 33 - H GLU 37 far 0 95 0 - 6.7-8.4 Violated in 20 structures by 3.45 A. Peak 10773 from nnoeabs.peaks (7.88, 7.19, 118.11 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: H PHE 38 + H LYS 36 OK 98 98 100 100 3.8-5.1 6231/3.9=80...(14) Violated in 0 structures by 0.00 A. Peak 10774 from nnoeabs.peaks (8.27, 7.19, 118.11 ppm; 5.66 A): 2 out of 4 assignments used, quality = 1.00: H LEU 39 + H LYS 36 OK 100 100 100 100 4.3-5.7 6253/2.8=88...(20) H ASP 32 + H LYS 36 OK 80 97 85 96 2.8-8.0 10821/10775=49...(11) H GLN 25 - H LYS 36 far 5 100 5 - 6.7-12.1 H VAL 71 - H LYS 36 far 0 68 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 10775 from nnoeabs.peaks (8.91, 7.19, 118.11 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.90: H LYS 34 + H LYS 36 OK 90 90 100 99 3.4-6.0 6172/6194=72...(14) Violated in 16 structures by 0.68 A. Peak 10776 from nnoeabs.peaks (6.71, 7.19, 118.11 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.95: QE TYR 27 + H LYS 36 OK 95 95 100 100 2.7-6.0 8101/2.8=83...(21) QE TYR 70 - H LYS 36 far 10 100 10 - 4.6-16.1 HZ PHE 43 - H LYS 36 far 0 99 0 - 7.6-12.9 Violated in 2 structures by 0.04 A. Peak 10785 from nnoeabs.peaks (3.98, 7.19, 118.11 ppm; 5.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 10786 from nnoeabs.peaks (4.05, 7.19, 118.11 ppm; 4.75 A): 3 out of 6 assignments used, quality = 0.91: HA LYS 34 + H LYS 36 OK 70 71 100 99 3.4-5.7 3.6/6194=81...(14) HA GLU 37 + H LYS 36 OK 61 63 100 98 4.8-5.4 3.0/11711=78...(6) HA LEU 26 + H LYS 36 OK 22 78 40 70 4.3-9.4 3.8/6198=21, 4.9/287=20...(11) HD2 PRO 33 - H LYS 36 poor 20 100 20 - 5.3-8.3 HA LYS 24 - H LYS 36 far 5 97 5 - 4.0-12.5 HA GLN 25 - H LYS 36 far 0 99 0 - 6.7-12.1 Violated in 2 structures by 0.00 A. Peak 10787 from nnoeabs.peaks (4.41, 7.19, 118.11 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.88: HA PRO 33 + H LYS 36 OK 88 100 95 93 3.6-6.4 3.6/10775=51...(11) HA ASP 40 - H LYS 36 far 0 97 0 - 6.7-9.5 HA ASP 30 - H LYS 36 far 0 71 0 - 8.0-13.2 Violated in 15 structures by 0.60 A. Peak 10788 from nnoeabs.peaks (2.41, 7.19, 118.11 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.83: HB3 PRO 33 + H LYS 36 OK 83 83 100 100 4.6-7.9 2.3/10787=100...(10) HG3 GLN 25 - H LYS 36 lone 3 95 35 9 3.9-11.1 227/10786=5, 10314/301=2 HG2 GLN 25 - H LYS 36 lone 1 65 35 5 4.6-12.7 219/10786=3 HG2 MET 68 - H LYS 36 far 0 90 0 - 9.0-14.7 Violated in 7 structures by 0.15 A. Peak 10795 from nnoeabs.peaks (2.90, 7.31, 121.11 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.99: HB3 ASP 32 + H ARG 35 OK 96 99 100 97 2.6-5.4 9771=52, 1.8/10796=45...(13) HD2 ARG 35 + H ARG 35 OK 82 92 100 89 2.3-5.2 3.8/6185=55, 3.0/6188=38...(7) HB2 HIS 14 - H ARG 35 far 0 63 0 - 9.1-26.5 Violated in 6 structures by 0.08 A. Peak 10796 from nnoeabs.peaks (2.72, 7.31, 121.11 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.81: HB2 ASP 32 + H ARG 35 OK 67 73 100 91 1.9-5.2 1.8/9771=47...(15) HB2 PHE 38 + H ARG 35 OK 42 97 50 87 4.3-7.8 ~9777=23, ~592=22...(14) HB3 TYR 70 - H ARG 35 far 0 97 0 - 7.8-14.4 HB3 GLU 120 - H ARG 35 far 0 99 0 - 9.0-18.7 HB3 PHE 43 - H ARG 35 far 0 63 0 - 9.9-15.8 Violated in 5 structures by 0.08 A. Peak 10797 from nnoeabs.peaks (1.39, 8.89, 117.43 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.93: HB2 ARG 35 + H LYS 34 OK 93 95 100 98 4.0-5.9 3.6/6174=84...(17) HG2 LYS 36 - H LYS 34 far 4 83 5 - 5.9-9.2 HG2 LYS 24 - H LYS 34 far 0 83 0 - 7.8-17.0 HB3 LEU 39 - H LYS 34 far 0 92 0 - 8.7-11.5 Violated in 10 structures by 0.28 A. Peak 10798 from nnoeabs.peaks (4.63, 8.89, 117.43 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 32 + H LYS 34 OK 97 98 100 99 3.0-5.3 422/433=52, 424/441=47...(15) HA ARG 124 - H LYS 34 far 0 93 0 - 8.1-23.1 Violated in 14 structures by 0.37 A. Peak 10803 from nnoeabs.peaks (6.86, 8.89, 117.43 ppm; 6.03 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 25 - H LYS 34 far 0 60 0 - 7.6-17.1 HZ PHE 23 - H LYS 34 far 0 90 0 - 9.1-21.5 Violated in 20 structures by 5.22 A. Peak 10804 from nnoeabs.peaks (7.05, 8.89, 117.43 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.58: QE PHE 67 + H LYS 34 OK 58 100 70 83 4.9-11.2 9796/6164=44...(9) QD TYR 70 - H LYS 34 far 0 63 0 - 6.4-14.0 H MET 68 - H LYS 34 far 0 89 0 - 6.8-11.5 Violated in 20 structures by 1.48 A. Peak 10806 from nnoeabs.peaks (8.27, 8.89, 117.43 ppm; 5.22 A): 2 out of 4 assignments used, quality = 0.96: H ASP 32 + H LYS 34 OK 95 95 100 100 4.0-6.6 3.0/10798=89...(17) H LEU 39 + H LYS 34 OK 28 100 35 79 6.0-8.7 6232/8094=40...(6) H GLN 25 - H LYS 34 far 5 100 5 - 6.5-15.2 H VAL 71 - H LYS 34 far 0 76 0 - 8.5-16.1 Violated in 7 structures by 0.17 A. Peak 10811 from nnoeabs.peaks (4.40, 8.26, 125.08 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.98: HA PRO 33 + H ASP 32 OK 93 95 100 99 4.1-5.9 3.6/8084=57, 3.6/8086=44...(12) HA ASP 30 + H ASP 32 OK 74 98 75 100 4.3-6.8 9770=95, 3.0/8087=74...(6) HA ASN 96 - H ASP 32 far 0 81 0 - 9.2-17.2 Violated in 14 structures by 0.22 A. Peak 10812 from nnoeabs.peaks (4.50, 8.26, 125.08 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 10814 from nnoeabs.peaks (7.20, 8.26, 125.08 ppm; 6.20 A): 3 out of 3 assignments used, quality = 0.92: H LYS 36 + H ASP 32 OK 82 98 85 98 2.8-8.0 10775/10821=59...(10) H GLU 37 + H ASP 32 OK 35 87 50 81 5.0-8.9 6214/11626=32...(8) QD TYR 27 + H ASP 32 OK 29 100 90 33 4.3-7.9 10794/8091=10...(6) Violated in 2 structures by 0.02 A. Peak 10815 from nnoeabs.peaks (7.06, 8.26, 125.08 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.32: QE PHE 67 + H ASP 32 OK 32 99 70 46 1.7-10.1 10804/10821=36...(3) H MET 68 - H ASP 32 far 0 99 0 - 7.1-9.8 QD TYR 70 - H ASP 32 far 0 87 0 - 7.7-15.4 Violated in 13 structures by 1.33 A. Peak 10821 from nnoeabs.peaks (8.91, 8.26, 125.08 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.92: H LYS 34 + H ASP 32 OK 92 92 100 100 4.0-6.6 10798/3.0=86...(20) Violated in 3 structures by 0.03 A. Peak 10823 from nnoeabs.peaks (7.31, 8.40, 104.72 ppm; 5.09 A): 1 out of 4 assignments used, quality = 1.00: H ASP 30 + H GLY 31 OK 100 100 100 100 1.7-3.0 4.7=100 H ARG 35 - H GLY 31 poor 16 100 40 39 4.8-7.9 11626/6149=38 H PHE 67 - H GLY 31 far 0 81 0 - 6.7-11.5 HZ2 TRP 17 - H GLY 31 far 0 65 0 - 8.8-27.1 Violated in 0 structures by 0.00 A. Peak 10824 from nnoeabs.peaks (3.07, 8.26, 125.08 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.68: HB3 ASP 30 + H ASP 32 OK 68 99 70 98 3.4-6.6 1.8/8087=84, 3.0/9770=60...(4) HB2 TYR 27 - H ASP 32 poor 18 92 20 - 4.2-9.3 HE3 LYS 34 - H ASP 32 poor 13 90 50 29 2.1-10.0 7.2/10821=17...(6) HE2 LYS 34 - H ASP 32 poor 9 83 40 26 1.9-9.9 7.2/10821=17...(4) Violated in 19 structures by 1.03 A. Peak 10827 from nnoeabs.peaks (7.71, 7.31, 109.04 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.96: H GLU 28 + H ASP 30 OK 96 96 100 100 3.3-5.4 3.0/8079=86, 10853=85...(12) Violated in 7 structures by 0.07 A. Peak 10849 from nnoeabs.peaks (3.83, 6.91, 119.95 ppm; 5.42 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 66 - H LEU 29 far 10 100 10 - 6.5-10.6 HA MET 68 - H LEU 29 far 9 90 10 - 5.9-10.9 HA LEU 72 - H LEU 29 far 0 76 0 - 9.9-16.2 Violated in 20 structures by 2.22 A. Peak 10850 from nnoeabs.peaks (4.05, 6.91, 119.95 ppm; 4.64 A): 3 out of 6 assignments used, quality = 0.98: HA LEU 26 + H LEU 29 OK 85 87 100 98 2.7-5.8 10851/6125=48...(20) HA GLN 25 + H LEU 29 OK 77 97 80 99 1.6-7.3 11460/6115=63...(24) HA LYS 24 + H LEU 29 OK 56 99 70 80 3.2-7.9 11316/5.2=36...(14) HD2 PRO 33 - H LEU 29 far 5 100 5 - 5.4-10.9 HA VAL 63 - H LEU 29 far 0 65 0 - 8.2-11.2 HA LYS 34 - H LEU 29 far 0 81 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 10853 from nnoeabs.peaks (7.31, 7.70, 113.85 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: H ASP 30 + H GLU 28 OK 100 100 100 100 3.3-5.4 10827=90, 8079/3.0=85...(12) H PHE 67 - H GLU 28 poor 9 81 25 47 4.1-8.9 378/10834=15...(9) H ARG 35 - H GLU 28 far 5 100 5 - 6.1-10.2 HZ2 TRP 17 - H GLU 28 far 3 65 5 - 6.3-21.4 QD TYR 115 - H GLU 28 far 0 99 0 - 9.7-13.2 Violated in 8 structures by 0.09 A. Peak 10856 from nnoeabs.peaks (7.81, 6.91, 119.95 ppm; 5.26 A): 2 out of 3 assignments used, quality = 0.98: H TYR 27 + H LEU 29 OK 93 93 100 100 3.2-5.1 3.1/6115=93, ~10838=44...(22) H LEU 26 + H LEU 29 OK 78 81 100 96 3.7-6.0 6102/6115=33...(23) H GLY 94 - H LEU 29 far 0 99 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 10859 from nnoeabs.peaks (4.06, 7.70, 113.85 ppm; 4.03 A): 3 out of 5 assignments used, quality = 0.99: HA LEU 26 + H GLU 28 OK 88 93 100 94 3.5-5.4 4.8/11460=37...(21) HA GLN 25 + H GLU 28 OK 88 93 95 99 3.2-5.7 11460=80, 10860/6110=30...(25) HA LYS 24 + H GLU 28 OK 36 100 45 80 2.7-7.4 8053/332=23, 8052/311=19...(12) HD2 PRO 33 - H GLU 28 far 0 100 0 - 6.2-11.9 HA LYS 34 - H GLU 28 far 0 89 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 10866 from nnoeabs.peaks (0.94, 7.83, 117.77 ppm; 3.88 A): 6 out of 11 assignments used, quality = 0.99: QD1 LEU 29 + H LEU 26 OK 80 90 90 99 1.8-6.0 8075/4.8=36...(31) QG2 VAL 63 + H LEU 26 OK 64 85 80 95 3.0-7.7 8367=38, 9829/4.6=35...(18) HG3 ARG 35 + H LEU 26 OK 48 92 65 81 2.1-12.3 10544/2.9=35, ~241=17...(19) QD1 LEU 29 + H TYR 27 OK 45 61 80 92 3.1-6.1 10864/3.6=30, ~10834=28...(23) HG3 ARG 35 + H TYR 27 OK 42 63 80 84 1.7-12.0 10544/3.6=30...(19) QG2 VAL 63 + H TYR 27 OK 39 56 80 87 3.4-6.8 8367=35, 2.1/9832=28...(21) QG2 ILE 91 - H LEU 26 far 0 85 0 - 6.5-12.2 HB2 LEU 64 - H LEU 26 far 0 65 0 - 6.9-11.8 QG2 ILE 91 - H TYR 27 far 0 56 0 - 7.5-12.6 HB2 LEU 64 - H TYR 27 far 0 41 0 - 7.9-11.0 HB2 LEU 108 - H LEU 26 far 0 89 0 - 10.0-14.5 Violated in 1 structures by 0.01 A. Peak 10867 from nnoeabs.peaks (0.91, 7.83, 117.77 ppm; 3.72 A): 6 out of 15 assignments used, quality = 0.99: QD2 LEU 29 + H LEU 26 OK 79 100 80 99 2.2-6.1 10851/2.9=40...(35) QG2 VAL 63 + H LEU 26 OK 65 92 75 95 3.0-7.7 8367=38, 9829/4.6=36...(17) QD2 LEU 29 + H TYR 27 OK 56 74 80 94 1.5-7.1 10834/3.1=40...(28) QG1 VAL 63 + H LEU 26 OK 51 100 55 93 3.2-7.6 2.1/8367=32...(18) QG2 VAL 63 + H TYR 27 OK 40 63 75 86 3.4-6.8 8367=35, 2.1/9832=26...(20) QG1 VAL 63 + H TYR 27 OK 40 73 65 85 3.7-6.9 9832=30, 2.1/8367=29...(22) QG2 ILE 91 - H LEU 26 far 0 92 0 - 6.5-12.2 HB2 LEU 64 - H LEU 26 far 0 99 0 - 6.9-11.8 QG2 ILE 91 - H TYR 27 far 0 63 0 - 7.5-12.6 HB2 LEU 64 - H TYR 27 far 0 72 0 - 7.9-11.0 QD1 ILE 101 - H LEU 26 far 0 68 0 - 8.1-15.1 QG1 VAL 53 - H LEU 26 far 0 99 0 - 8.5-13.3 QG1 VAL 53 - H TYR 27 far 0 72 0 - 8.7-14.1 QG2 ILE 101 - H LEU 26 far 0 60 0 - 9.6-16.5 HB2 LEU 108 - H LEU 26 far 0 89 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 10868 from nnoeabs.peaks (0.60, 7.83, 117.77 ppm; 4.94 A): 3 out of 8 assignments used, quality = 0.98: QD1 ILE 56 + H LEU 26 OK 93 100 95 98 3.6-7.2 10595/5.0=58...(16) QD1 ILE 56 + H TYR 27 OK 65 74 95 94 2.9-6.5 10603=35, 9869/9832=24...(16) QD1 LEU 66 + H LEU 26 OK 24 71 45 77 4.6-9.1 10911/5.0=29...(10) QD1 LEU 66 - H TYR 27 poor 9 45 20 - 4.4-8.5 QG1 VAL 71 - H LEU 26 far 0 85 0 - 6.6-12.5 QG2 ILE 58 - H LEU 26 far 0 76 0 - 8.0-12.6 QG1 VAL 71 - H TYR 27 far 0 56 0 - 8.3-12.5 QG2 ILE 58 - H TYR 27 far 0 49 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10869 from nnoeabs.peaks (0.03, 7.83, 117.77 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + H LEU 26 OK 99 100 100 100 2.0-5.8 10905/3.9=56...(25) QD1 LEU 39 + H TYR 27 OK 73 73 100 100 2.5-5.1 8046/3.0=88...(26) Violated in 0 structures by 0.00 A. Peak 10895 from nnoeabs.peaks (8.28, 7.83, 117.77 ppm; 3.93 A): 2 out of 12 assignments used, quality = 0.94: H GLN 25 + H LEU 26 OK 92 98 100 94 2.7-4.6 4.7=60, 3.6/11347=37...(17) H GLN 25 + H TYR 27 OK 24 70 40 86 3.7-6.8 2.9/202=27, ~11460=25...(18) H ASP 32 - H LEU 26 far 12 78 15 - 3.8-10.4 H ASP 32 - H TYR 27 poor 10 51 20 - 3.7-9.7 H LEU 39 - H LEU 26 far 0 96 0 - 5.5-10.6 H LEU 64 - H LEU 26 far 0 99 0 - 6.2-11.3 H LEU 64 - H TYR 27 far 0 72 0 - 6.5-10.3 H LEU 39 - H TYR 27 far 0 67 0 - 6.6-8.9 H THR 18 - H TYR 27 far 0 56 0 - 7.2-19.4 H VAL 71 - H TYR 27 far 0 64 0 - 7.4-12.9 H VAL 71 - H LEU 26 far 0 93 0 - 7.8-12.8 H THR 18 - H LEU 26 far 0 85 0 - 8.5-18.8 Violated in 6 structures by 0.12 A. Peak 10916 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.25 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 25 + H LEU 26 OK 98 99 100 99 1.6-4.6 4.6=78, 4.0/10895=43...(26) HG LEU 29 + H LEU 26 OK 66 89 75 99 1.9-6.8 9769/2.9=45, ~10851=28...(26) HB2 GLN 25 + H TYR 27 OK 62 71 90 96 2.8-6.3 210=35, 2.9/202=30...(19) HG LEU 29 - H TYR 27 poor 19 60 35 92 3.5-7.0 9769/3.6=40...(18) HB3 PRO 57 - H LEU 26 far 0 98 0 - 6.8-16.1 HB3 PRO 57 - H TYR 27 far 0 70 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 10920 from nnoeabs.peaks (8.27, 8.27, 115.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 25 + H GLN 25 OK 100 100 - 100 Peak 10921 from nnoeabs.peaks (7.83, 8.27, 115.70 ppm; 6.25 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 26 + H GLN 25 OK 100 100 100 100 2.7-4.6 4.7=100 H TYR 27 + H GLN 25 OK 99 99 100 100 3.7-6.8 3.9/10895=72, ~11460=67...(20) H TRP 17 - H GLN 25 far 10 97 10 - 5.3-17.2 H GLY 94 - H GLN 25 lone 3 92 25 11 5.9-16.2 11353/4.6=6, 11359/11360=3 Violated in 0 structures by 0.00 A. Peak 10922 from nnoeabs.peaks (4.05, 8.27, 115.70 ppm; 5.88 A): 4 out of 7 assignments used, quality = 1.00: * HA GLN 25 + H GLN 25 OK 99 99 100 100 2.3-2.9 2.9=100 HA LYS 24 + H GLN 25 OK 97 97 100 100 2.8-3.6 3.6=100 HA LEU 26 + H GLN 25 OK 78 78 100 99 4.4-5.9 2.9/10895=75, 227/4.9=31...(19) HA VAL 63 + H GLN 25 OK 32 76 45 93 4.3-13.2 3.2/1802=29, ~1803=28...(12) HD2 PRO 33 - H GLN 25 far 10 100 10 - 6.0-14.6 HA LYS 34 - H GLN 25 far 0 71 0 - 8.8-16.1 HA GLU 37 - H GLN 25 far 0 63 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 10923 from nnoeabs.peaks (2.10, 8.27, 115.70 ppm; 5.47 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + H GLN 25 OK 100 100 100 100 2.1-3.8 4.0=100 HB2 LEU 26 + H GLN 25 OK 43 73 60 98 4.8-7.8 3.9/10895=63, ~276=23...(21) HB3 GLN 62 - H GLN 25 poor 8 63 50 25 3.6-11.3 8343/1802=7, 1759/4.6=7...(6) HB3 LYS 36 - H GLN 25 far 5 99 5 - 6.8-13.7 HG2 PRO 33 - H GLN 25 far 0 100 0 - 7.7-17.1 HG3 PRO 33 - H GLN 25 far 0 99 0 - 8.1-17.3 HB3 LYS 61 - H GLN 25 far 0 76 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 10924 from nnoeabs.peaks (2.40, 8.27, 115.70 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 25 + H GLN 25 OK 100 100 100 100 2.0-4.7 4.9=100 * HG2 GLN 25 + H GLN 25 OK 87 87 100 100 3.2-4.8 4.9=100 HG2 MET 68 - H GLN 25 poor 18 71 65 39 2.4-11.6 1981/4.6=11, 463/3.6=10...(6) HG2 MET 59 - H GLN 25 poor 16 78 20 - 6.0-15.3 HG3 MET 59 - H GLN 25 lone 3 87 25 16 5.6-15.1 4.7/11696=9, 3.0/11369=5 HB3 PRO 33 - H GLN 25 far 3 60 5 - 8.1-17.8 HB ILE 91 - H GLN 25 far 0 87 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 10933 from nnoeabs.peaks (7.94, 6.89, 111.59 ppm; 5.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 10934 from nnoeabs.peaks (7.92, 7.50, 111.59 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 10935 from nnoeabs.peaks (0.93, 7.50, 111.59 ppm; 3.69 A): 3 out of 8 assignments used, quality = 0.95: QG2 VAL 63 + HE22 GLN 25 OK 78 100 80 98 2.1-8.5 9829/4.4=44, 9835/1.7=43...(18) QG1 VAL 63 + HE22 GLN 25 OK 65 73 95 93 1.8-6.8 ~9835=30, 9836/1.7=27...(17) QD2 LEU 29 + HE22 GLN 25 OK 30 90 35 96 3.5-8.2 8073=65, 10532/3.5=28...(21) HG3 ARG 35 - HE22 GLN 25 far 6 57 10 - 3.6-16.9 HB2 LEU 64 - HE22 GLN 25 far 0 96 0 - 5.7-14.3 QG2 THR 51 - HE21 GLN 47 far 0 24 0 - 6.9-9.4 QG1 VAL 53 - HE21 GLN 47 far 0 30 0 - 6.9-10.2 QG2 ILE 91 - HE22 GLN 25 far 0 100 0 - 8.9-13.5 Violated in 4 structures by 0.15 A. Peak 10936 from nnoeabs.peaks (0.93, 6.89, 111.59 ppm; 3.70 A): 3 out of 9 assignments used, quality = 0.97: QG2 VAL 63 + HE21 GLN 25 OK 84 100 85 99 2.2-7.7 9829/4.4=44, 9835=43...(24) QG1 VAL 63 + HE21 GLN 25 OK 67 73 95 96 1.7-6.2 2.1/9835=39, 9836=33...(22) QD2 LEU 29 + HE21 GLN 25 OK 43 90 50 96 2.7-9.2 8073/1.7=55...(24) HG3 ARG 35 - HE21 GLN 25 far 9 57 15 - 3.8-15.3 HB2 LEU 64 - HE21 GLN 25 far 0 96 0 - 6.3-13.1 QG1 VAL 53 - HE22 GLN 47 far 0 30 0 - 6.8-10.3 QG2 THR 51 - HE22 GLN 47 far 0 24 0 - 7.5-10.0 QG2 ILE 91 - HE21 GLN 25 far 0 100 0 - 8.7-14.2 QG1 VAL 53 - HE21 GLN 25 far 0 71 0 - 9.6-14.9 Violated in 1 structures by 0.01 A. Peak 10941 from nnoeabs.peaks (0.90, 8.27, 115.70 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 29 + H GLN 25 OK 97 97 100 100 3.5-7.3 8073/6.4=69...(20) QG1 VAL 63 + H GLN 25 OK 95 100 95 100 1.6-8.6 9872/4.0=62, 9873/4.0=57...(21) QG2 VAL 63 + H GLN 25 OK 70 78 90 100 2.0-9.3 9829/4.0=68, 9830/4.0=68...(23) QG2 ILE 91 - H GLN 25 poor 20 78 25 - 7.2-12.9 HB2 LEU 64 - H GLN 25 poor 17 93 50 36 6.0-13.9 3.0/1808=17, 3.0/9851=8...(8) QD1 ILE 101 - H GLN 25 far 8 85 10 - 7.0-16.5 QG2 ILE 101 - H GLN 25 far 8 78 10 - 8.1-17.5 QG1 VAL 53 - H GLN 25 far 5 100 5 - 7.8-15.8 QD1 LEU 97 - H GLN 25 lone 3 73 50 7 4.1-11.3 1810/1808=3, 1834/9851=1 Violated in 0 structures by 0.00 A. Peak 10942 from nnoeabs.peaks (6.55, 6.55, 109.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 22 + HE22 GLN 22 OK 100 100 - 100 Peak 10954 from nnoeabs.peaks (8.15, 8.35, 119.98 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: H HIS 14 + H ASP 13 OK 99 99 100 100 1.8-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 10955 from nnoeabs.peaks (7.84, 8.35, 119.98 ppm; 5.03 A): 0 out of 3 assignments used, quality = 0.00: H TYR 27 - H ASP 13 far 4 83 5 - 5.0-19.3 H TRP 17 - H ASP 13 lone 0 100 25 1 5.7-9.4 H LEU 26 - H ASP 13 far 0 95 0 - 6.6-18.0 Violated in 19 structures by 2.17 A. Peak 10965 from nnoeabs.peaks (8.21, 8.21, 122.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + H MET 11 OK 100 100 - 100 Peak 10968 from nnoeabs.peaks (8.02, 8.21, 122.93 ppm; 6.50 A): 0 out of 3 assignments used, quality = 0.00: H ILE 58 - H MET 11 far 4 87 5 - 6.2-18.9 H ALA 104 - H MET 11 far 4 87 5 - 6.4-26.4 H ARG 145 - H MET 11 far 0 98 0 - 8.6-39.8 Violated in 18 structures by 5.39 A. Peak 10969 from nnoeabs.peaks (4.66, 8.21, 122.93 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.3-2.9 2.9=100 HA ARG 55 - H MET 11 far 0 65 0 - 6.5-24.7 HA GLN 62 - H MET 11 far 0 100 0 - 7.7-15.9 HA GLN 111 - H MET 11 far 0 81 0 - 9.8-24.3 Violated in 0 structures by 0.00 A. Peak 10970 from nnoeabs.peaks (3.11, 8.21, 122.93 ppm; 5.71 A): 1 out of 4 assignments used, quality = 0.99: HB3 HIS 10 + H MET 11 OK 99 99 100 100 1.9-4.7 4.7=100 HB3 ASN 96 - H MET 11 far 5 100 5 - 5.9-22.6 HD2 ARG 145 - H MET 11 far 5 97 5 - 5.5-38.2 HD3 ARG 145 - H MET 11 far 5 97 5 - 7.1-38.9 Violated in 0 structures by 0.00 A. Peak 10971 from nnoeabs.peaks (2.44, 8.21, 122.93 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HG2 MET 11 + H MET 11 OK 100 100 100 100 3.0-4.7 4.9=100 HG3 GLU 28 - H MET 11 far 0 97 0 - 7.1-28.6 Violated in 0 structures by 0.00 A. Peak 10972 from nnoeabs.peaks (2.38, 8.21, 122.93 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG3 MET 11 + H MET 11 OK 100 100 100 100 1.9-5.0 4.9=89, 16/2.9=88...(12) HB2 PRO 98 - H MET 11 far 6 60 10 - 3.8-22.4 HG3 MET 59 - H MET 11 far 0 97 0 - 8.2-20.3 HG2 MET 59 - H MET 11 far 0 99 0 - 8.3-19.6 Violated in 1 structures by 0.01 A. Peak 10973 from nnoeabs.peaks (1.96, 8.21, 122.93 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 100 100 100 100 2.4-4.1 4.0=100 HB3 PRO 98 - H MET 11 far 5 97 5 - 3.9-21.1 QE MET 59 - H MET 11 far 3 65 5 - 5.4-18.8 HB VAL 63 - H MET 11 far 0 63 0 - 7.0-18.2 HB2 LYS 61 - H MET 11 far 0 100 0 - 7.5-16.7 HB ILE 56 - H MET 11 far 0 99 0 - 7.6-21.2 Violated in 0 structures by 0.00 A. Peak 10974 from nnoeabs.peaks (1.81, 8.21, 122.93 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.99: * HB2 MET 11 + H MET 11 OK 99 100 100 99 2.1-3.3 4.0=79, 3.0/10972=39...(10) HB3 ARG 145 - H MET 11 far 4 73 5 - 5.0-38.7 HB3 LYS 24 - H MET 11 far 0 87 0 - 6.9-25.7 HB2 LYS 93 - H MET 11 far 0 65 0 - 8.8-24.2 Violated in 0 structures by 0.00 A. Peak 10975 from nnoeabs.peaks (3.61, 8.21, 122.93 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.63: HD2 PRO 12 + H MET 11 OK 63 63 100 100 4.5-5.1 4.8=100 HA LYS 61 - H MET 11 far 0 95 0 - 8.6-15.9 Violated in 0 structures by 0.00 A. Peak 10976 from nnoeabs.peaks (4.35, 8.21, 122.93 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 12 - H MET 11 lone 11 71 100 15 4.7-5.9 71/4.0=13 HA ASN 96 - H MET 11 far 10 68 15 - 6.4-21.2 HA ARG 144 - H MET 11 far 0 97 0 - 9.1-43.3 Violated in 0 structures by 0.00 A. Peak 10977 from nnoeabs.peaks (3.06, 8.21, 122.93 ppm; 6.04 A): 1 out of 2 assignments used, quality = 0.97: HB2 HIS 10 + H MET 11 OK 97 97 100 100 2.8-4.6 4.7=100 HB2 TYR 27 - H MET 11 far 0 100 0 - 7.7-26.5 Violated in 0 structures by 0.00 A. Peak 10982 from nnoeabs.peaks (6.90, 6.55, 109.64 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 22 + HE22 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 23 - HE22 GLN 22 far 4 85 5 - 3.7-12.2 H LEU 29 - HE22 GLN 22 far 0 97 0 - 5.1-15.1 HE21 GLN 25 - HE22 GLN 22 far 0 99 0 - 5.2-16.6 HD2 HIS 14 - HE22 GLN 22 far 0 100 0 - 5.6-30.6 Violated in 0 structures by 0.00 A. Peak 10983 from nnoeabs.peaks (6.90, 6.90, 109.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 22 + HE21 GLN 22 OK 100 100 - 100 HE21 GLN 111 + HE21 GLN 111 OK 63 63 - 100 Peak 10984 from nnoeabs.peaks (6.55, 6.90, 109.64 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 22 + HE21 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 HZ3 TRP 88 - HE21 GLN 111 far 0 46 0 - 5.7-13.7 Violated in 0 structures by 0.00 A. Peak 10985 from nnoeabs.peaks (7.83, 6.55, 109.64 ppm; 5.84 A): 0 out of 5 assignments used, quality = 0.00: H LEU 26 - HE22 GLN 22 poor 20 100 20 - 4.7-14.1 H TRP 17 - HE22 GLN 22 far 14 95 15 - 6.4-21.3 H TYR 27 - HE22 GLN 22 far 10 100 10 - 4.9-15.9 H GLY 94 - HE22 GLN 22 far 9 95 10 - 6.4-24.8 H SER 44 - HE22 GLN 22 far 0 98 0 - 7.8-28.5 Violated in 18 structures by 2.04 A. Peak 10987 from nnoeabs.peaks (1.21, 6.65, 109.69 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.97: QG2 THR 107 + HE22 GLN 111 OK 96 96 100 100 2.5-5.2 11588=93, 9254/3.5=92...(9) HB3 LEU 108 + HE22 GLN 111 OK 23 78 50 60 5.2-10.3 3.6/7345=31...(4) HG13 ILE 56 - HE22 GLN 111 far 15 99 15 - 6.9-12.5 HG12 ILE 56 - HE22 GLN 111 far 5 99 5 - 7.8-13.1 HG12 ILE 101 - HE22 GLN 111 far 4 76 5 - 7.7-13.5 QD1 LEU 26 - HE22 GLN 111 far 3 60 5 - 6.9-13.7 Violated in 0 structures by 0.00 A. Peak 10988 from nnoeabs.peaks (1.06, 6.65, 109.69 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.85: QG2 THR 110 + HE22 GLN 111 OK 63 65 100 97 1.8-4.9 10242/1.7=52, 9294=52...(9) HG3 LYS 114 + HE22 GLN 111 OK 58 100 95 62 3.6-9.0 10267/5.9=36...(4) QG2 VAL 53 - HE22 GLN 111 lone 7 100 50 13 6.8-9.7 9293/5.9=11 QD2 LEU 26 - HE22 GLN 111 far 4 89 5 - 5.9-13.1 HB2 LEU 116 - HE22 GLN 111 far 0 78 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 11022 from nnoeabs.peaks (0.65, 8.97, 125.89 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 64 + H MET 59 OK 88 89 100 99 3.0-6.4 10409/6.2=57...(18) QD2 LEU 66 - H MET 59 far 12 83 15 - 6.4-11.2 QD2 LEU 39 - H MET 59 far 0 85 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 11024 from nnoeabs.peaks (-1.12, 7.53, 120.51 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + H ILE 91 OK 100 100 100 100 3.9-4.7 11029/7059=76...(24) Violated in 6 structures by 0.04 A. Peak 11053 from nnoeabs.peaks (4.64, 8.35, 119.98 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.24: HA MET 11 + H ASP 13 OK 24 89 30 91 5.0-6.6 4.8/6003=67, 3.8/6008=39...(5) HA ASP 16 - H ASP 13 far 8 78 10 - 5.7-10.8 HA GLN 62 - H ASP 13 lone 7 93 40 19 2.3-10.6 4.8/6009=13, 1753/3.9=4 Violated in 20 structures by 1.39 A. Peak 11082 from nnoeabs.peaks (1.96, 7.46, 120.20 ppm; 5.40 A): 1 out of 3 assignments used, quality = 0.92: HB3 ARG 124 + H LEU 126 OK 92 92 100 100 2.8-4.6 1.8/11083=89...(16) HB3 GLU 75 - H LEU 126 far 0 89 0 - 7.1-12.4 HB3 GLU 122 - H LEU 126 far 0 87 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 11083 from nnoeabs.peaks (1.80, 7.46, 120.20 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 124 + H LEU 126 OK 100 100 100 100 2.4-6.0 1.8/11082=72...(13) HB VAL 80 - H LEU 126 far 0 92 0 - 7.9-10.5 HD3 LYS 34 - H LEU 126 far 0 97 0 - 8.6-28.4 HD2 LYS 34 - H LEU 126 far 0 97 0 - 9.2-27.9 Violated in 7 structures by 0.24 A. Peak 11084 from nnoeabs.peaks (1.69, 7.46, 120.20 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.65: HG2 ARG 124 + H LEU 126 OK 65 65 100 100 1.6-6.1 10257/7578=77...(13) HB VAL 71 - H LEU 126 far 0 73 0 - 9.1-12.2 Violated in 7 structures by 0.27 A. Peak 11111 from nnoeabs.peaks (0.67, 8.12, 110.38 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 66 + H TYR 115 OK 89 100 90 99 3.6-7.5 2.1/9368=84...(16) HB3 LEU 116 + H TYR 115 OK 86 96 95 95 4.3-6.5 3.9/7435=69...(13) QD2 LEU 39 - H TYR 115 far 5 100 5 - 5.9-10.6 QD1 ILE 83 - H TYR 115 far 0 99 0 - 7.7-9.5 QD1 LEU 126 - H TYR 115 far 0 60 0 - 8.8-13.4 Violated in 3 structures by 0.06 A. Peak 11112 from nnoeabs.peaks (0.91, 8.12, 110.38 ppm; 6.80 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 53 + H TYR 115 OK 99 99 100 100 2.5-6.1 8237/7432=98...(15) QG2 VAL 63 - H TYR 115 far 5 92 5 - 8.2-12.7 HB2 LEU 108 - H TYR 115 far 4 89 5 - 8.2-10.9 QG2 ILE 136 - H TYR 115 lone 3 60 60 9 4.7-8.7 10331/3.6=4, 10331/7419=3 QG1 VAL 63 - H TYR 115 far 0 100 0 - 8.8-13.5 HB2 LEU 64 - H TYR 115 far 0 99 0 - 8.8-10.8 QG2 ILE 91 - H TYR 115 far 0 92 0 - 8.9-12.0 QG2 VAL 80 - H TYR 115 far 0 87 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 11186 from nnoeabs.peaks (0.03, 7.82, 117.34 ppm; 5.79 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + H TYR 27 OK 100 100 100 100 2.5-5.1 8046/3.0=98...(29) QD1 LEU 39 + H LEU 26 OK 73 73 100 100 2.0-5.8 10905/3.9=73...(27) Violated in 0 structures by 0.00 A. Peak 11187 from nnoeabs.peaks (0.95, 7.82, 117.34 ppm; 4.22 A): 6 out of 11 assignments used, quality = 1.00: QD1 LEU 29 + H TYR 27 OK 79 92 90 96 3.1-6.1 10864/3.6=35, ~10834=34...(24) HG3 ARG 35 + H TYR 27 OK 67 93 80 90 1.7-12.0 10544/3.6=34...(19) QG2 VAL 63 + H TYR 27 OK 64 83 85 91 3.4-6.8 2.1/9832=38, 8367=36...(22) QD1 LEU 29 + H LEU 26 OK 59 63 95 100 1.8-6.0 8075/4.8=44...(31) QG2 VAL 63 + H LEU 26 OK 45 55 85 97 3.0-7.7 9829/4.6=40, 8367=39...(19) HG3 ARG 35 + H LEU 26 OK 38 64 70 86 2.1-12.3 10544/2.9=40, ~241=20...(19) QG2 ILE 91 - H LEU 26 far 0 55 0 - 6.5-12.2 HB2 LEU 64 - H LEU 26 far 0 39 0 - 6.9-11.8 QG2 ILE 91 - H TYR 27 far 0 83 0 - 7.5-12.6 HB2 LEU 64 - H TYR 27 far 0 63 0 - 7.9-11.0 HB2 LEU 108 - H LEU 26 far 0 58 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 11210 from nnoeabs.peaks (3.54, 7.82, 115.84 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.77: HB2 PHE 45 + H SER 44 OK 77 81 100 96 4.4-5.5 4.4/6355=60, ~6368=52...(8) HD3 PRO 52 - H SER 44 far 0 100 0 - 9.3-11.7 Violated in 5 structures by 0.06 A. Peak 11213 from nnoeabs.peaks (0.69, 8.76, 116.67 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.90: QD2 LEU 39 + H PHE 43 OK 72 78 95 96 3.9-6.7 10950/6329=69...(9) QD2 LEU 66 + H PHE 43 OK 66 81 90 91 3.5-8.5 8405/6330=52...(10) HB3 LEU 116 - H PHE 43 far 10 97 10 - 5.0-10.2 Violated in 0 structures by 0.00 A. Peak 11231 from nnoeabs.peaks (0.79, 7.29, 113.07 ppm; 4.78 A): 1 out of 7 assignments used, quality = 0.67: QD2 LEU 95 + H PHE 67 OK 67 97 70 98 4.7-7.1 9930/6660=65...(17) HG LEU 42 - H PHE 67 poor 13 63 20 - 4.9-10.8 QD1 LEU 95 - H PHE 67 far 9 60 15 - 5.8-9.0 QD2 LEU 72 - H PHE 67 far 3 68 5 - 6.3-8.7 QG2 THR 74 - H PHE 67 far 0 100 0 - 7.9-11.6 QD2 LEU 126 - H PHE 67 far 0 100 0 - 8.2-12.3 QD1 LEU 79 - H PHE 67 far 0 99 0 - 8.9-11.5 Violated in 19 structures by 1.14 A. Peak 11232 from nnoeabs.peaks (0.89, 7.29, 113.07 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.60: QD2 LEU 29 + H PHE 67 OK 44 63 75 94 2.4-6.8 8380/6646=57...(18) QG2 ILE 56 + H PHE 67 OK 28 81 45 77 5.4-8.8 11155/3.6=24...(8) HB3 LEU 42 - H PHE 67 far 9 87 10 - 5.4-10.9 QD1 LEU 64 - H PHE 67 far 7 65 10 - 5.0-8.4 QG1 VAL 63 - H PHE 67 far 0 83 0 - 6.8-8.9 QG1 VAL 53 - H PHE 67 far 0 85 0 - 7.8-11.9 QD1 LEU 97 - H PHE 67 far 0 99 0 - 8.0-12.9 Violated in 16 structures by 0.53 A. Peak 11233 from nnoeabs.peaks (1.05, 7.29, 113.07 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.80: QD2 LEU 26 + H PHE 67 OK 80 81 100 100 1.6-5.4 2.1/8408=81...(27) HG2 ARG 35 - H PHE 67 far 14 90 15 - 3.5-9.3 HB2 LEU 116 - H PHE 67 far 0 87 0 - 5.8-8.7 QG2 VAL 53 - H PHE 67 far 0 100 0 - 7.5-10.6 Violated in 5 structures by 0.22 A. Peak 11234 from nnoeabs.peaks (1.81, 7.29, 113.07 ppm; 4.22 A): 3 out of 9 assignments used, quality = 0.70: HD2 LYS 34 + H PHE 67 OK 40 92 65 67 2.2-12.6 8099/9867=23...(18) HD3 LYS 34 + H PHE 67 OK 35 92 60 64 3.8-13.2 8099/9867=15...(18) HB3 MET 68 + H PHE 67 OK 22 90 25 98 4.9-6.8 3.6/6664=69, 4.4/6660=48...(17) HB3 LYS 24 - H PHE 67 far 5 97 5 - 5.2-12.0 HG2 PRO 57 - H PHE 67 far 0 73 0 - 6.9-11.3 HB3 LEU 72 - H PHE 67 far 0 100 0 - 7.6-11.5 HB2 ARG 124 - H PHE 67 far 0 99 0 - 7.6-13.3 HD3 LYS 36 - H PHE 67 far 0 93 0 - 8.0-10.7 HG LEU 72 - H PHE 67 far 0 76 0 - 8.2-11.9 Violated in 10 structures by 0.56 A. Peak 11235 from nnoeabs.peaks (3.87, 7.31, 121.11 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + H ARG 35 OK 100 100 100 100 5.3-5.8 2.8/6194=90, 10783=60...(20) HA MET 68 - H ARG 35 far 0 68 0 - 7.6-11.6 Violated in 20 structures by 0.91 A. Peak 11242 from nnoeabs.peaks (0.01, 7.19, 118.11 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 39 + H LYS 36 OK 99 99 100 100 2.9-4.7 8104/2.8=90...(34) Violated in 0 structures by 0.00 A. Peak 11245 from nnoeabs.peaks (4.62, 8.21, 122.93 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.92: * HA HIS 10 + H MET 11 OK 92 96 100 96 2.1-3.6 10980=91, 6/4.7=32, 9/4.7=32 HA ASP 16 - H MET 11 far 0 100 0 - 9.1-17.0 HA GLN 111 - H MET 11 far 0 87 0 - 9.8-24.3 Violated in 1 structures by 0.01 A. Peak 11250 from nnoeabs.peaks (2.76, 9.98, 128.55 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASN 96 - HE1 TRP 17 lone 0 68 30 2 4.6-18.3 Violated in 17 structures by 4.28 A. Peak 11251 from nnoeabs.peaks (4.32, 9.98, 128.55 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HE1 TRP 17 OK 100 100 100 100 2.8-7.0 2.3/8040=100...(10) HA ILE 56 - HE1 TRP 17 far 0 97 0 - 8.4-19.1 HA SER 100 - HE1 TRP 17 far 0 89 0 - 9.7-19.4 Violated in 1 structures by 0.01 A. Peak 11255 from nnoeabs.peaks (1.90, 9.19, 124.99 ppm; 6.08 A): 3 out of 11 assignments used, quality = 0.91: HB3 LEU 69 + H ASP 65 OK 70 99 80 88 4.5-8.5 11377/6626=35...(8) HB2 MET 59 + H ASP 65 OK 54 78 95 72 4.7-8.0 1.8/8389=40...(10) HB2 LYS 24 + H ASP 65 OK 36 100 75 48 3.3-10.6 9887/6630=27...(3) QE MET 68 - H ASP 65 poor 18 97 40 46 6.1-9.1 8450/6630=30...(5) HG3 PRO 12 - H ASP 65 poor 17 68 25 - 5.4-18.6 HB2 GLN 62 - H ASP 65 poor 10 60 85 20 6.3-9.3 8342/11454=19 HB3 GLN 111 - H ASP 65 far 10 100 10 - 6.7-9.2 HG2 PRO 12 - H ASP 65 far 6 60 10 - 6.9-16.9 HB3 LYS 93 - H ASP 65 far 5 99 5 - 6.3-13.2 HB2 LYS 36 - H ASP 65 far 0 73 0 - 7.8-16.5 HB ILE 101 - H ASP 65 far 0 100 0 - 8.5-14.5 Violated in 1 structures by 0.01 A. Peak 11256 from nnoeabs.peaks (1.68, 7.49, 118.24 ppm; 4.47 A): 3 out of 8 assignments used, quality = 0.99: HB VAL 71 + H TYR 70 OK 93 93 100 99 4.3-5.0 2.1/8522=82, 3.8/6722=69...(14) HB2 MET 68 + H TYR 70 OK 77 87 95 94 4.5-6.0 4.4/6703=59, 3.6/6678=53...(12) HB2 LEU 95 + H TYR 70 OK 23 93 40 61 5.0-10.4 9893/9923=32...(9) HG2 ARG 124 - H TYR 70 poor 18 89 20 - 4.6-9.1 HB3 LEU 95 - H TYR 70 far 11 76 15 - 4.7-10.7 HG LEU 26 - H TYR 70 far 5 98 5 - 5.9-10.4 HG LEU 97 - H TYR 70 far 0 100 0 - 8.7-15.3 HD3 LYS 93 - H TYR 70 far 0 60 0 - 8.8-14.9 Violated in 4 structures by 0.03 A. Peak 11257 from nnoeabs.peaks (3.73, 8.00, 116.53 ppm; 6.22 A): 2 out of 3 assignments used, quality = 0.99: HB THR 74 + H VAL 73 OK 97 97 100 100 5.0-6.4 2.8/8572=99, 6781/3.2=93...(22) HA ILE 91 + H VAL 73 OK 73 73 100 100 4.0-5.8 3.2/8580=97, 4.2/8577=92...(16) HA LEU 108 - H VAL 73 far 0 100 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 11259 from nnoeabs.peaks (4.64, 7.82, 114.50 ppm; 5.49 A): 2 out of 4 assignments used, quality = 1.00: * HG1 THR 110 + H THR 110 OK 100 100 100 100 3.1-4.4 5.0=100 HA GLN 111 + H THR 110 OK 96 100 100 96 4.7-5.5 3.6/7317=69...(7) HA ASN 139 - H THR 110 far 0 99 0 - 8.4-11.2 HA MET 11 - H THR 110 far 0 81 0 - 9.7-25.9 Violated in 0 structures by 0.00 A. Peak 11274 from nnoeabs.peaks (8.28, 7.84, 121.56 ppm; 6.80 A): 1 out of 7 assignments used, quality = 0.76: H THR 18 + H TRP 17 OK 76 76 100 100 1.9-4.5 4.7=100 H LEU 64 - H TRP 17 poor 19 97 20 - 6.8-13.9 H GLN 25 - H TRP 17 far 15 100 15 - 5.3-17.2 H ASN 128 - H ALA 135 far 2 23 10 - 8.0-9.8 H VAL 71 - H TYR 119 far 0 27 0 - 8.4-12.8 H LEU 39 - H TYR 119 far 0 34 0 - 8.8-14.0 H ASP 32 - H TRP 17 far 0 87 0 - 9.9-23.7 Violated in 0 structures by 0.00 A. Peak 11275 from nnoeabs.peaks (4.97, 7.84, 121.56 ppm; 5.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 11276 from nnoeabs.peaks (8.30, 8.30, 113.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 18 + H THR 18 OK 100 100 - 100 H THR 99 + H THR 99 OK 81 81 - 100 Peak 11278 from nnoeabs.peaks (4.29, 8.30, 113.54 ppm; 4.90 A): 4 out of 7 assignments used, quality = 1.00: * HA THR 18 + H THR 18 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 100 + H THR 99 OK 67 83 100 81 4.3-5.9 9161/4.0=70, ~10161=19...(4) HB THR 99 + H THR 99 OK 49 49 100 100 2.1-3.8 3.8=100 HA ARG 89 + H THR 99 OK 23 88 40 65 4.5-8.3 8949/3300=43...(6) HA LEU 95 - H THR 99 far 0 62 0 - 8.5-11.7 HA ILE 56 - H THR 18 far 0 90 0 - 8.6-19.9 HA LEU 95 - H THR 18 far 0 78 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 11279 from nnoeabs.peaks (4.40, 8.30, 113.54 ppm; 5.62 A): 1 out of 5 assignments used, quality = 0.90: * HB THR 18 + H THR 18 OK 90 90 100 100 2.5-4.0 3.9=100 HA ASP 30 - H THR 18 far 10 97 10 - 5.7-22.4 HA ASN 96 - H THR 99 lone 3 60 50 9 4.7-9.6 11427/1848=6, 9085/7170=2 HA PRO 57 - H THR 18 far 0 97 0 - 7.3-18.8 HB THR 18 - H THR 99 far 0 74 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 11281 from nnoeabs.peaks (1.15, 8.30, 113.54 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * QG2 THR 18 + H THR 18 OK 99 99 100 100 2.1-4.0 4.0=100 QG2 THR 92 + H THR 99 OK 85 85 100 100 3.9-6.8 10163/3.0=99...(13) QD1 LEU 69 - H THR 99 far 10 69 15 - 7.9-11.9 QB ALA 105 - H THR 99 poor 9 47 65 31 5.2-9.9 4.1/7171=14...(3) QG2 THR 18 - H THR 99 far 4 84 5 - 7.1-19.6 HB2 LEU 72 - H THR 99 far 0 69 0 - 8.3-13.0 HG LEU 64 - H THR 99 far 0 83 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 11282 from nnoeabs.peaks (4.81, 8.30, 113.54 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 17 + H THR 18 OK 100 100 100 100 2.3-3.6 3.6=100 HA TRP 17 - H THR 99 far 0 87 0 - 9.3-22.6 Violated in 0 structures by 0.00 A. Peak 11283 from nnoeabs.peaks (3.77, 6.55, 109.64 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: HA3 GLY 15 - HE22 GLN 22 far 5 92 5 - 2.4-24.7 HA2 GLY 15 - HE22 GLN 22 far 5 90 5 - 4.0-24.7 QA GLY 2 - HE22 GLN 22 far 4 87 5 - 5.6-33.5 HA TYR 27 - HE22 GLN 22 far 0 76 0 - 6.1-17.7 Violated in 19 structures by 4.75 A. Peak 11284 from nnoeabs.peaks (2.16, 6.55, 109.64 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 29 - HE22 GLN 22 far 10 99 10 - 2.4-16.2 HB2 GLN 25 - HE22 GLN 22 poor 6 100 25 25 3.6-15.9 9830/11292=14, ~11463=6...(4) Violated in 16 structures by 3.48 A. Peak 11285 from nnoeabs.peaks (1.61, 6.55, 109.64 ppm; 6.01 A): 1 out of 7 assignments used, quality = 0.22: HD2 LYS 24 + HE22 GLN 22 OK 22 90 40 61 3.3-11.2 3.0/11293=60 HD2 LYS 61 - HE22 GLN 22 far 13 85 15 - 5.2-27.3 HD3 LYS 61 - HE22 GLN 22 far 13 85 15 - 5.6-26.6 HB3 LEU 26 - HE22 GLN 22 far 4 76 5 - 5.5-16.2 HG3 LYS 36 - HE22 GLN 22 far 0 85 0 - 8.7-22.8 HB2 LEU 97 - HE22 GLN 22 far 0 99 0 - 9.4-24.5 HB3 LEU 64 - HE22 GLN 22 far 0 100 0 - 9.7-23.5 Violated in 16 structures by 2.43 A. Peak 11286 from nnoeabs.peaks (0.58, 6.55, 109.64 ppm; 5.73 A): 0 out of 4 assignments used, quality = 0.00: ! QG2 ILE 58 - HE22 GLN 22 far 15 100 15 - 5.9-20.8 QD1 ILE 58 - HE22 GLN 22 far 8 83 10 - 4.7-20.4 QD1 ILE 56 - HE22 GLN 22 far 0 85 0 - 7.4-17.2 QG1 VAL 71 - HE22 GLN 22 far 0 100 0 - 7.9-19.4 Violated in 17 structures by 2.86 A. Peak 11287 from nnoeabs.peaks (1.99, 8.22, 110.83 ppm; 5.59 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 75 + H THR 74 OK 97 97 100 100 4.4-6.0 2217/6790=95, ~6795=83...(15) HB3 ARG 124 + H THR 74 OK 63 96 70 94 5.8-8.3 9495/9496=65...(9) QE MET 113 - H THR 74 far 15 99 15 - 6.9-12.4 HB3 GLU 90 - H THR 74 far 0 85 0 - 8.4-12.1 HB2 LYS 34 - H THR 74 far 0 76 0 - 9.3-22.0 Violated in 2 structures by 0.01 A. Peak 11288 from nnoeabs.peaks (1.85, 8.22, 110.83 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB3 LYS 76 + H THR 74 OK 99 99 100 100 5.4-7.3 6813/6803=94...(10) HB3 LEU 126 + H THR 74 OK 97 97 100 100 3.9-7.9 3.1/9496=97, ~9493=80...(22) HG LEU 69 + H THR 74 OK 73 99 75 99 7.0-9.3 ~9922=78, ~9884=77...(8) HB3 MET 68 - H THR 74 poor 19 63 55 55 7.0-9.9 3.0/6774=21, ~3398=19...(5) Violated in 0 structures by 0.00 A. Peak 11290 from nnoeabs.peaks (0.56, 6.55, 109.64 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: ! QD1 ILE 58 - HE22 GLN 22 far 10 100 10 - 4.7-20.4 QG2 ILE 58 - HE22 GLN 22 far 0 83 0 - 5.9-20.8 QG1 VAL 71 - HE22 GLN 22 far 0 73 0 - 7.9-19.4 Violated in 20 structures by 4.71 A. Peak 11292 from nnoeabs.peaks (0.93, 6.55, 109.64 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 29 - HE22 GLN 22 poor 20 93 35 61 3.2-15.6 8058/11295=47, 10939/11284=24 QG2 VAL 63 - HE22 GLN 22 poor 19 100 25 74 4.5-17.5 9830/11284=74 QG1 VAL 63 - HE22 GLN 22 poor 10 78 40 31 2.8-16.3 9873/11284=29 QG1 VAL 53 - HE22 GLN 22 far 4 76 5 - 6.8-24.4 QG2 ILE 91 - HE22 GLN 22 far 0 100 0 - 9.9-19.3 Violated in 11 structures by 1.07 A. Peak 11293 from nnoeabs.peaks (1.31, 6.55, 109.64 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.30: HG3 LYS 24 + HE22 GLN 22 OK 30 99 35 87 4.9-13.0 3.0/11285=87 QB ALA 60 - HE22 GLN 22 far 10 65 15 - 4.5-21.2 HG13 ILE 58 - HE22 GLN 22 far 4 81 5 - 7.3-26.2 HG12 ILE 58 - HE22 GLN 22 far 3 68 5 - 7.9-26.8 Violated in 16 structures by 2.66 A. Peak 11294 from nnoeabs.peaks (3.15, 6.55, 109.64 ppm; 6.22 A): 0 out of 3 assignments used, quality = 0.00: HB2 TRP 17 - HE22 GLN 22 far 15 100 15 - 4.7-18.7 HA LEU 39 - HE22 GLN 22 far 5 95 5 - 7.4-22.2 HD2 ARG 55 - HE22 GLN 22 far 3 68 5 - 7.5-27.8 Violated in 18 structures by 4.71 A. Peak 11295 from nnoeabs.peaks (4.53, 6.55, 109.64 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 14 - HE22 GLN 22 poor 19 97 20 - 3.6-29.3 HA GLU 28 - HE22 GLN 22 poor 4 83 25 21 5.9-16.2 8058/11292=20 HA LEU 97 - HE22 GLN 22 far 4 71 5 - 8.1-23.1 HA PRO 98 - HE22 GLN 22 far 0 83 0 - 8.5-27.1 Violated in 15 structures by 2.35 A. Peak 11297 from nnoeabs.peaks (2.21, 7.31, 109.04 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.55: HB2 GLU 28 + H ASP 30 OK 55 96 60 96 4.9-7.2 3.0/8079=78, 4.3/6129=64 HG2 GLU 28 - H ASP 30 far 14 92 15 - 3.1-8.3 HB3 PRO 12 - H ASP 30 far 0 97 0 - 7.1-25.7 HG2 GLU 75 - H ASP 30 far 0 98 0 - 9.4-17.6 HG2 GLU 37 - H ASP 30 far 0 63 0 - 10.0-14.2 Violated in 20 structures by 1.44 A. Peak 11301 from nnoeabs.peaks (3.94, 6.89, 111.59 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.95: HA LEU 29 + HE21 GLN 25 OK 92 100 95 97 3.0-13.2 11302/1.7=58...(12) HA LYS 48 + HE22 GLN 47 OK 38 47 100 81 4.5-7.2 9821/3.5=47, 9821/3.5=47 HA3 GLY 94 - HE21 GLN 25 lone 1 95 25 3 6.9-17.3 HA ALA 60 - HE21 GLN 25 far 0 95 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 11302 from nnoeabs.peaks (3.96, 7.50, 111.59 ppm; 5.62 A): 2 out of 4 assignments used, quality = 0.82: HA LEU 29 + HE22 GLN 25 OK 71 92 80 97 4.3-12.1 372/8073=89...(7) HA LYS 48 + HE21 GLN 47 OK 35 51 95 73 3.0-7.7 10439/3.5=44...(3) HA3 GLY 94 - HE22 GLN 25 far 5 100 5 - 6.8-16.6 HA ALA 60 - HE22 GLN 25 far 0 100 0 - 8.5-16.7 Violated in 1 structures by 0.03 A. Peak 11369 from nnoeabs.peaks (1.79, 8.27, 115.70 ppm; 6.80 A): 1 out of 11 assignments used, quality = 1.00: HB3 LYS 24 + H GLN 25 OK 100 100 100 100 2.4-4.4 4.6=100 HB3 ARG 35 - H GLN 25 poor 18 71 25 - 4.8-10.9 HG LEU 72 - H GLN 25 far 15 99 15 - 6.4-17.0 HG LEU 39 - H GLN 25 far 12 83 15 - 4.8-11.8 HG2 PRO 57 - H GLN 25 far 10 98 10 - 3.5-17.2 HB3 MET 59 - H GLN 25 lone 8 92 45 18 5.0-14.2 3.9/11696=10...(5) HD2 LYS 34 - H GLN 25 lone 7 100 40 18 4.7-14.9 10807/4.9=9, 538/10922=3...(4) HB3 LEU 72 - H GLN 25 far 5 90 5 - 7.7-17.3 HB3 ARG 55 - H GLN 25 far 4 87 5 - 8.2-17.5 HD3 LYS 36 - H GLN 25 far 3 60 5 - 7.4-14.6 HD3 LYS 34 - H GLN 25 lone 2 100 25 9 5.2-15.0 538/10922=2, 553/11709=2 Violated in 0 structures by 0.00 A. Peak 11381 from nnoeabs.peaks (2.95, 6.91, 119.95 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: HB3 TYR 27 + H LEU 29 OK 90 90 100 100 5.0-6.6 4.7/6115=96...(12) HB3 PHE 67 + H LEU 29 OK 85 100 100 85 1.7-7.9 10536/6125=32...(13) HB2 ASP 30 + H LEU 29 OK 71 71 100 100 4.9-6.5 3.8/6129=100...(7) HE3 LYS 93 - H LEU 29 poor 19 95 20 - 6.4-17.4 HE2 LYS 93 - H LEU 29 far 15 100 15 - 6.5-17.8 HB2 HIS 14 - H LEU 29 far 3 63 5 - 7.7-21.8 HE3 LYS 61 - H LEU 29 far 0 87 0 - 9.6-18.8 HA VAL 71 - H LEU 29 far 0 85 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 11383 from nnoeabs.peaks (5.94, 7.31, 109.04 ppm; 5.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 11387 from nnoeabs.peaks (6.95, 8.30, 122.72 ppm; 6.18 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 112 + H VAL 71 OK 88 89 100 99 4.9-7.0 8491/3.6=83...(11) QD PHE 38 + H VAL 71 OK 79 89 90 99 4.6-8.7 8525/2092=89...(8) Violated in 0 structures by 0.00 A. Peak 11388 from nnoeabs.peaks (7.29, 7.49, 118.24 ppm; 5.70 A): 1 out of 4 assignments used, quality = 1.00: H PHE 67 + H TYR 70 OK 100 100 100 100 4.3-5.6 6660/6703=90...(17) QD TYR 115 - H TYR 70 far 0 96 0 - 7.4-9.7 H ASP 30 - H TYR 70 far 0 93 0 - 7.8-14.3 H ARG 35 - H TYR 70 far 0 89 0 - 8.2-13.8 Violated in 0 structures by 0.00 A. Peak 11394 from nnoeabs.peaks (9.00, 8.42, 109.22 ppm; 6.25 A): 1 out of 1 assignment used, quality = 0.68: H MET 59 + H LYS 61 OK 68 68 100 100 3.1-6.3 4.3/8295=96, 8338/3.3=91...(12) Violated in 1 structures by 0.00 A. Peak 11396 from nnoeabs.peaks (6.01, 8.42, 109.22 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11398 from nnoeabs.peaks (7.92, 7.73, 119.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 11409 from nnoeabs.peaks (4.16, 8.12, 116.88 ppm; 5.96 A): 1 out of 2 assignments used, quality = 0.96: HA TRP 88 + H LEU 87 OK 96 96 100 100 4.2-5.3 3.0/7008=100...(11) HA LYS 76 - H LEU 87 far 0 99 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 11412 from nnoeabs.peaks (0.35, 8.12, 116.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: QD1 ILE 91 + H LEU 87 OK 76 76 100 100 4.3-5.9 11413/7001=76...(11) Violated in 0 structures by 0.00 A. Peak 11418 from nnoeabs.peaks (4.57, 6.80, 113.11 ppm; 5.85 A): 1 out of 4 assignments used, quality = 0.25: HA LEU 97 + HD21 ASN 96 OK 25 81 60 52 2.2-7.8 10126/5.5=52 HA PRO 98 - HD21 ASN 96 poor 14 68 20 - 4.5-10.4 HA MET 59 - HD21 ASN 96 lone 0 95 25 2 4.7-13.9 HA GLU 28 - HD21 ASN 96 far 0 68 0 - 8.7-17.3 Violated in 14 structures by 0.97 A. Peak 11419 from nnoeabs.peaks (0.77, 7.65, 117.93 ppm; 4.09 A): 2 out of 6 assignments used, quality = 0.92: QD2 LEU 95 + H LEU 97 OK 89 100 90 99 1.6-6.4 9938/7149=49...(20) QD1 LEU 108 + H LEU 97 OK 26 63 60 70 2.5-7.8 9028/11420=30...(9) QD2 LEU 72 - H LEU 97 far 0 95 0 - 5.8-9.5 QD1 LEU 72 - H LEU 97 far 0 89 0 - 6.0-10.1 QG2 VAL 73 - H LEU 97 far 0 85 0 - 6.2-10.8 QD1 LEU 79 - H LEU 97 far 0 99 0 - 9.3-14.7 Violated in 9 structures by 0.21 A. Peak 11420 from nnoeabs.peaks (1.17, 7.65, 117.93 ppm; 3.69 A): 1 out of 7 assignments used, quality = 0.87: QG2 THR 92 + H LEU 97 OK 87 97 90 100 3.2-6.0 2.1/9099=59...(23) HG LEU 64 - H LEU 97 poor 20 65 30 - 3.1-9.0 HB3 LEU 108 - H LEU 97 poor 16 81 20 - 3.6-11.6 QD1 LEU 69 - H LEU 97 far 5 100 5 - 4.9-10.7 QD1 LEU 26 - H LEU 97 far 0 93 0 - 6.9-12.2 QG2 THR 18 - H LEU 97 far 0 68 0 - 7.2-19.6 HB2 LEU 72 - H LEU 97 far 0 100 0 - 7.8-10.6 Violated in 17 structures by 0.75 A. Peak 11421 from nnoeabs.peaks (1.49, 7.65, 117.93 ppm; 4.29 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 101 - H LEU 97 far 10 100 10 - 3.9-8.8 HB3 LEU 29 - H LEU 97 far 5 99 5 - 5.3-13.9 HG3 PRO 57 - H LEU 97 far 4 76 5 - 5.2-12.0 HB2 LEU 29 - H LEU 97 far 3 60 5 - 4.5-15.7 Violated in 18 structures by 1.84 A. Peak 11422 from nnoeabs.peaks (1.39, 7.65, 117.93 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: HG2 LYS 24 - H LEU 97 far 13 85 15 - 4.6-16.2 HB2 LEU 69 - H LEU 97 poor 12 98 25 48 4.8-11.9 8469/11419=23...(7) HG3 LYS 93 - H LEU 97 far 0 78 0 - 6.5-8.6 HB2 ARG 35 - H LEU 97 far 0 96 0 - 9.6-18.5 HB VAL 82 - H LEU 97 far 0 81 0 - 9.8-15.7 HB3 LEU 39 - H LEU 97 far 0 90 0 - 9.8-17.2 HB2 ARG 109 - H LEU 97 far 0 96 0 - 10.0-17.4 Violated in 16 structures by 1.25 A. Peak 11423 from nnoeabs.peaks (8.10, 6.80, 113.11 ppm; 5.43 A): 1 out of 4 assignments used, quality = 0.89: H ASN 96 + HD21 ASN 96 OK 89 89 100 100 4.1-5.9 10124/1.7=96, 5.5=94...(9) H ASP 16 - HD21 ASN 96 far 0 100 0 - 9.5-19.0 H TYR 115 - HD21 ASN 96 far 0 73 0 - 9.7-23.5 H LEU 87 - HD21 ASN 96 far 0 81 0 - 9.7-19.7 Violated in 7 structures by 0.12 A. Peak 11428 from nnoeabs.peaks (6.81, 8.45, 121.14 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + H ASP 137 OK 100 100 100 100 3.2-5.7 9665/4618=96...(13) QE TYR 112 - H ASP 137 far 6 63 10 - 8.1-13.7 HZ2 TRP 88 - H ASP 137 far 0 95 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 11429 from nnoeabs.peaks (7.79, 8.45, 121.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 133 + H ASP 137 OK 100 100 100 100 3.0-6.8 9607/4618=100...(14) Violated in 0 structures by 0.00 A. Peak 11435 from nnoeabs.peaks (0.51, 8.38, 115.59 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 42 + H LEU 116 OK 96 96 100 100 3.4-5.4 10279/3.6=93...(16) Violated in 0 structures by 0.00 A. Peak 11441 from nnoeabs.peaks (0.79, 7.64, 123.68 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 95 + H LEU 66 OK 95 96 100 99 3.9-6.4 8730/4.6=60, 9853/4.4=60...(13) QD1 LEU 95 - H LEU 66 poor 16 65 40 59 5.0-8.4 9886/6634=22...(9) HG LEU 42 - H LEU 66 far 3 68 5 - 6.4-11.6 QD2 LEU 72 - H LEU 66 far 3 63 5 - 6.3-9.4 QG2 THR 74 - H LEU 66 far 0 99 0 - 8.9-13.1 QD1 LEU 79 - H LEU 66 far 0 99 0 - 9.4-12.0 Violated in 14 structures by 0.52 A. Peak 11442 from nnoeabs.peaks (0.98, 7.64, 123.68 ppm; 3.80 A): 5 out of 6 assignments used, quality = 0.97: QD1 LEU 116 + H LEU 66 OK 77 97 80 99 4.0-5.9 9393/1906=53...(21) QD1 LEU 29 + H LEU 66 OK 60 87 70 99 2.6-6.7 2.1/8380=65...(17) QD2 LEU 116 + H LEU 66 OK 41 60 75 91 4.2-6.2 ~9372=32, ~9372=32...(15) QD2 LEU 69 + H LEU 66 OK 33 57 65 90 3.9-6.7 8462/2.8=23, ~8465=21...(18) HB2 LEU 39 + H LEU 66 OK 29 100 35 83 3.7-8.8 3.2/6642=29, 834/1914=19...(18) HG3 ARG 35 - H LEU 66 far 8 85 10 - 3.3-10.8 Violated in 4 structures by 0.02 A. Peak 11443 from nnoeabs.peaks (1.07, 7.64, 123.68 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 26 + H LEU 66 OK 100 100 100 100 1.4-4.3 10878=72, 2.1/10875=72...(22) HG2 ARG 35 - H LEU 66 far 15 100 15 - 3.9-10.5 QG2 VAL 53 - H LEU 66 far 0 87 0 - 6.7-9.7 HG3 LYS 114 - H LEU 66 far 0 85 0 - 9.9-14.8 Violated in 2 structures by 0.04 A. Peak 11449 from nnoeabs.peaks (8.99, 8.29, 127.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.76: H MET 59 + H LEU 64 OK 76 76 100 100 1.9-4.4 3.6/11448=98...(13) Violated in 0 structures by 0.00 A. Peak 11456 from nnoeabs.peaks (8.01, 7.84, 119.00 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: H ILE 58 - H ARG 55 far 0 60 0 - 6.7-9.4 H GLN 47 - H ARG 55 far 0 92 0 - 9.9-11.3 Violated in 20 structures by 3.11 A. Peak 11613 from nnoeabs.peaks (1.55, 8.66, 123.65 ppm; 5.82 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 55 + H ILE 56 OK 99 100 100 99 1.9-5.2 3.0/1414=97...(6) HG2 ARG 55 + H ILE 56 OK 99 100 100 99 3.1-5.2 3.0/1414=97...(6) HB2 LEU 66 - H ILE 56 poor 16 78 20 - 7.0-12.0 HG2 ARG 145 - H ILE 56 far 0 83 0 - 9.8-30.2 Violated in 0 structures by 0.00 A. Peak 11625 from nnoeabs.peaks (8.16, 7.31, 121.11 ppm; 4.61 A): 0 out of 1 assignment used, quality = 0.00: H HIS 14 - H ARG 35 far 0 83 0 - 9.9-26.7 Violated in 20 structures by 15.32 A. Peak 11626 from nnoeabs.peaks (8.27, 7.31, 121.11 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.99: H ASP 32 + H ARG 35 OK 96 100 100 96 3.5-5.5 8082=47, 418/9771=41...(18) H LEU 39 + H ARG 35 OK 72 100 75 96 4.8-7.0 6253/11235=43...(19) H GLN 25 - H ARG 35 far 0 99 0 - 6.5-13.2 Violated in 12 structures by 0.13 A. Peak 11649 from nnoeabs.peaks (7.55, 7.55, 112.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 54 + HD21 ASN 54 OK 100 100 - 100 Peak 11650 from nnoeabs.peaks (6.84, 7.55, 112.07 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 54 + HD21 ASN 54 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 11651 from nnoeabs.peaks (6.85, 7.49, 112.07 ppm; 2.65 A): 2 out of 6 assignments used, quality = 0.90: HE21 GLN 62 + HE22 GLN 62 OK 69 69 100 100 1.7-1.7 1.7=100 * HE22 GLN 47 + HE21 GLN 47 OK 68 68 100 100 1.7-1.7 1.7=100 HE21 GLN 62 - HE22 GLN 25 far 3 51 5 - 3.0-13.5 HZ PHE 23 - HE22 GLN 62 far 0 39 0 - 4.3-24.8 HZ PHE 23 - HE22 GLN 25 far 0 27 0 - 4.5-13.5 HD22 ASN 54 - HE21 GLN 47 far 0 92 0 - 6.6-14.7 Violated in 0 structures by 0.00 A. Peak 11652 from nnoeabs.peaks (7.55, 6.84, 112.07 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 54 + HD22 ASN 54 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 95 - HE21 GLN 62 far 0 37 0 - 6.6-13.1 Violated in 0 structures by 0.00 A. Peak 11653 from nnoeabs.peaks (6.84, 6.84, 112.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HD22 ASN 54 OK 100 100 - 100 HE21 GLN 62 + HE21 GLN 62 OK 35 35 - 100 Peak 11654 from nnoeabs.peaks (2.84, 6.84, 112.07 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASN 54 + HD22 ASN 54 OK 99 99 100 100 2.1-3.7 3.5=100 HE3 LYS 114 - HD22 ASN 54 far 0 87 0 - 5.6-16.7 Violated in 0 structures by 0.00 A. Peak 11655 from nnoeabs.peaks (2.84, 7.55, 112.07 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: HB3 ASN 54 + HD21 ASN 54 OK 96 96 100 100 2.1-3.8 3.5=100 HE3 LYS 114 - HD21 ASN 54 far 0 76 0 - 6.4-16.8 Violated in 0 structures by 0.00 A. Peak 11656 from nnoeabs.peaks (2.75, 6.84, 112.07 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB2 ASN 54 + HD22 ASN 54 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 ASN 96 - HE21 GLN 62 poor 12 39 30 - 2.8-14.4 HB3 PHE 43 - HD22 ASN 54 far 0 99 0 - 5.9-11.9 HE2 LYS 114 - HD22 ASN 54 far 0 99 0 - 6.4-17.2 HG3 GLN 111 - HD22 ASN 54 far 0 65 0 - 7.4-17.6 Violated in 6 structures by 0.01 A. Peak 11657 from nnoeabs.peaks (2.76, 7.55, 112.07 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.98: HB2 ASN 54 + HD21 ASN 54 OK 98 98 100 100 2.4-4.0 3.5=100 HB3 PHE 43 - HD21 ASN 54 far 9 95 10 - 5.1-12.4 HG3 GLN 111 - HD21 ASN 54 far 0 81 0 - 6.9-16.4 HE2 LYS 114 - HD21 ASN 54 far 0 100 0 - 7.4-17.4 Violated in 0 structures by 0.00 A. Peak 11658 from nnoeabs.peaks (1.88, 6.84, 112.07 ppm; 5.27 A): 0 out of 7 assignments used, quality = 0.00: HB2 LYS 24 - HE21 GLN 62 poor 12 34 35 - 3.4-15.6 HB3 GLU 28 - HE21 GLN 62 poor 9 30 30 - 4.4-17.5 HB3 LYS 93 - HE21 GLN 62 far 2 43 5 - 5.7-16.5 HB ILE 101 - HE21 GLN 62 far 2 32 5 - 6.6-15.9 HB3 GLN 111 - HD22 ASN 54 far 0 87 0 - 9.0-15.8 QE MET 68 - HE21 GLN 62 far 0 25 0 - 9.6-16.7 HG LEU 69 - HE21 GLN 62 far 0 34 0 - 10.0-18.0 Violated in 14 structures by 1.32 A. Peak 11659 from nnoeabs.peaks (1.97, 6.84, 112.07 ppm; 5.08 A): 0 out of 11 assignments used, quality = 0.00: HG3 PRO 52 - HD22 ASN 54 poor 17 68 25 - 3.4-11.3 HB2 LYS 61 - HE21 GLN 62 poor 14 36 40 - 3.1-9.2 HB3 PRO 98 - HE21 GLN 62 poor 14 29 50 - 2.0-11.5 QE MET 11 - HE21 GLN 62 poor 9 25 35 - 1.9-12.4 HB3 MET 11 - HE21 GLN 62 poor 8 41 20 - 3.7-16.5 HB3 MET 11 - HD22 ASN 54 far 5 95 5 - 4.9-28.9 HB VAL 63 - HE21 GLN 62 far 4 39 10 - 5.4-11.0 QE MET 11 - HD22 ASN 54 far 3 65 5 - 3.8-22.8 QE MET 59 - HE21 GLN 62 far 0 40 0 - 6.8-11.3 HB ILE 56 - HE21 GLN 62 far 0 34 0 - 7.0-14.2 HB ILE 56 - HD22 ASN 54 far 0 83 0 - 8.4-12.6 Violated in 5 structures by 0.23 A. Peak 11660 from nnoeabs.peaks (4.84, 7.55, 112.07 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.81: HA ASN 54 + HD21 ASN 54 OK 81 81 100 100 2.3-4.7 4.3=100 Violated in 0 structures by 0.00 A. Peak 11661 from nnoeabs.peaks (4.86, 6.84, 112.07 ppm; 4.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 11671 from nnoeabs.peaks (3.02, 7.31, 121.11 ppm; 4.18 A): 4 out of 6 assignments used, quality = 0.98: HD3 ARG 35 + H ARG 35 OK 81 100 85 95 2.3-5.8 3.8/6185=63, 5.4=46...(11) HE3 LYS 36 + H ARG 35 OK 62 100 80 78 3.2-7.0 4.8/10784=33...(13) HE2 LYS 36 + H ARG 35 OK 50 100 65 77 3.5-7.3 4.8/10784=33...(14) HB2 PHE 67 + H ARG 35 OK 35 76 65 72 3.6-8.6 ~9778=27, ~9803=23...(19) HB3 ASP 65 - H ARG 35 far 0 76 0 - 7.2-12.4 HB3 HIS 14 - H ARG 35 far 0 65 0 - 9.3-27.1 Violated in 1 structures by 0.01 A. Peak 11672 from nnoeabs.peaks (1.60, 7.55, 117.50 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.96: HB2 LEU 87 + H LYS 86 OK 96 97 100 99 4.3-5.7 1.8/8868=67...(14) HG3 ARG 109 - H LYS 86 far 3 68 5 - 5.7-9.6 HG LEU 108 - H LYS 86 far 0 100 0 - 7.9-11.1 HG3 ARG 144 - H LYS 86 far 0 96 0 - 8.1-25.2 HG2 ARG 144 - H LYS 86 far 0 100 0 - 9.6-25.3 HB2 LEU 79 - H LYS 86 far 0 98 0 - 9.8-11.7 Violated in 20 structures by 0.63 A. Peak 11673 from nnoeabs.peaks (1.84, 8.12, 116.88 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.89: HB3 LYS 85 + H LEU 87 OK 86 87 100 99 2.1-5.3 4.6/6988=54, 3.9/8908=50...(17) HB3 LYS 76 + H LEU 87 OK 21 93 25 90 5.7-7.8 8897/2801=38...(10) HB2 ARG 144 - H LEU 87 far 0 63 0 - 9.6-28.0 HG LEU 69 - H LEU 87 far 0 90 0 - 9.7-13.5 HB VAL 80 - H LEU 87 far 0 68 0 - 9.9-11.3 Violated in 1 structures by 0.03 A. Peak 11674 from nnoeabs.peaks (1.39, 7.54, 118.45 ppm; 4.27 A): 2 out of 10 assignments used, quality = 0.88: HB VAL 82 + H TRP 88 OK 84 89 95 99 4.4-5.9 2.1/8885=88, ~8826=41...(18) HG3 LYS 93 + H LEU 95 OK 28 39 85 85 3.9-6.4 4.0/10105=48...(9) HG2 LYS 24 - H LEU 95 poor 15 44 35 - 3.5-16.6 HG2 LYS 86 - H TRP 88 far 15 100 15 - 5.7-6.8 HB2 LEU 69 - H LEU 95 poor 13 67 20 - 3.0-9.1 HB2 ARG 109 - H TRP 88 far 5 99 5 - 5.5-8.8 HG3 LYS 93 - H TRP 88 far 0 68 0 - 8.0-12.8 HB2 LEU 69 - H TRP 88 far 0 100 0 - 8.9-12.7 HG LEU 116 - H LEU 95 far 0 58 0 - 9.0-14.9 HB VAL 82 - H LEU 95 far 0 54 0 - 9.4-13.1 Violated in 14 structures by 0.26 A. Peak 11675 from nnoeabs.peaks (1.13, 7.54, 118.45 ppm; 3.84 A): 3 out of 6 assignments used, quality = 0.98: QB ALA 105 + H TRP 88 OK 96 99 100 97 2.8-4.0 9211/7016=60...(12) QG2 THR 92 + H LEU 95 OK 29 35 90 92 4.7-5.4 3.2/9003=22...(23) QG2 THR 92 + H TRP 88 OK 23 63 50 75 4.5-7.3 10068/3.0=24...(17) HG LEU 64 - H LEU 95 far 0 61 0 - 5.8-8.7 QB ALA 105 - H LEU 95 far 0 65 0 - 7.9-10.7 QG2 THR 18 - H LEU 95 far 0 60 0 - 8.6-21.8 Violated in 0 structures by 0.00 A. Peak 11676 from nnoeabs.peaks (3.86, 8.31, 113.66 ppm; 6.44 A): 2 out of 2 assignments used, quality = 0.83: HB2 SER 100 + H THR 99 OK 67 68 100 98 4.4-6.4 10119/3300=91...(6) HA ALA 104 + H THR 99 OK 49 89 70 78 4.2-8.9 10161/3.0=43, ~3293=28...(5) Violated in 0 structures by 0.00 A. Peak 11678 from nnoeabs.peaks (0.33, 8.22, 110.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + H THR 74 OK 100 100 100 100 4.0-5.1 8985/3.6=87, 8577/3.2=86...(16) QD2 LEU 42 - H THR 74 far 0 89 0 - 9.0-11.5 Violated in 1 structures by 0.00 A. Peak 11679 from nnoeabs.peaks (0.10, 8.41, 125.14 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 73 + H GLU 75 OK 100 100 100 100 4.1-5.4 6778/6790=93...(21) Violated in 0 structures by 0.00 A. Peak 11680 from nnoeabs.peaks (1.76, 8.41, 125.14 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.24: HG LEU 72 + H GLU 75 OK 24 83 30 97 5.1-7.1 3.7/6787=75...(11) HB2 GLU 81 - H GLU 75 far 3 68 5 - 6.0-8.6 HG LEU 95 - H GLU 75 far 0 99 0 - 7.9-12.6 HD2 LYS 34 - H GLU 75 far 0 63 0 - 8.5-23.4 HD3 LYS 34 - H GLU 75 far 0 63 0 - 9.3-23.4 HB3 ARG 35 - H GLU 75 far 0 100 0 - 10.0-19.8 Violated in 20 structures by 1.59 A. Peak 11681 from nnoeabs.peaks (7.49, 7.49, 83.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 49 + HE ARG 49 OK 100 100 - 100 Peak 11682 from nnoeabs.peaks (7.12, 7.49, 83.51 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.92: QE PHE 45 + HE ARG 49 OK 89 100 90 100 1.6-7.4 9828/2.9=78, 9804/2.9=73...(14) QD TYR 117 + HE ARG 49 OK 26 60 90 49 2.3-7.6 9827/2.9=20...(5) Violated in 0 structures by 0.00 A. Peak 11683 from nnoeabs.peaks (4.28, 7.49, 83.51 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 49 + HE ARG 49 OK 99 99 100 100 2.2-6.0 1242/3.9=75, 1243/3.9=74...(11) HA PRO 118 + HE ARG 49 OK 60 100 65 93 4.3-8.4 ~11511=49, ~10984=44...(12) HA2 GLY 50 - HE ARG 49 far 13 89 15 - 6.3-9.6 HA ARG 140 - HE ARG 49 far 0 100 0 - 8.7-21.1 Violated in 4 structures by 0.04 A. Peak 11684 from nnoeabs.peaks (4.61, 7.49, 83.51 ppm; 5.56 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 129 - HE ARG 49 poor 11 99 45 25 4.9-9.6 2.3/11687=16, 4368/11687=10 HA GLN 111 - HE ARG 49 far 0 63 0 - 8.8-15.3 HG1 THR 110 - HE ARG 49 far 0 63 0 - 9.7-15.2 Violated in 19 structures by 1.61 A. Peak 11685 from nnoeabs.peaks (4.94, 7.49, 83.51 ppm; 5.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 11686 from nnoeabs.peaks (3.08, 7.49, 83.51 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 49 + HE ARG 49 OK 99 99 100 100 2.3-2.9 2.9=100 HA TYR 119 - HE ARG 49 poor 17 100 25 66 4.2-9.4 9428/11682=33, ~7469=13...(9) HD2 ARG 109 - HE ARG 49 far 0 60 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 11687 from nnoeabs.peaks (2.09, 7.49, 83.51 ppm; 4.60 A): 3 out of 5 assignments used, quality = 1.00: HG2 PRO 118 + HE ARG 49 OK 99 100 100 99 2.0-5.4 ~10983=47, ~11511=40...(27) HD2 ARG 49 + HE ARG 49 OK 83 83 100 100 2.3-2.9 2.9=100 HB2 PRO 129 + HE ARG 49 OK 37 93 65 61 3.2-7.6 2.3/11684=52, ~11512=7...(4) HG2 GLU 122 - HE ARG 49 far 5 95 5 - 5.9-12.9 HB VAL 53 - HE ARG 49 far 0 99 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 11688 from nnoeabs.peaks (1.75, 7.49, 83.51 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 49 + HE ARG 49 OK 99 99 100 100 1.8-4.7 5.1=100 HG3 ARG 140 - HE ARG 49 far 5 99 5 - 6.6-17.6 Violated in 0 structures by 0.00 A. Peak 11689 from nnoeabs.peaks (1.35, 7.49, 83.51 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 49 + HE ARG 49 OK 100 100 100 100 2.9-4.7 5.1=100 HG LEU 132 - HE ARG 49 poor 13 63 20 - 6.1-12.1 Violated in 0 structures by 0.00 A. Peak 11690 from nnoeabs.peaks (4.64, 7.75, 117.84 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.87: HA LEU 87 + H GLU 90 OK 87 99 100 88 3.4-4.4 2802/8954=45...(12) Violated in 14 structures by 0.13 A. Peak 11692 from nnoeabs.peaks (4.22, 8.08, 116.13 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.97: HA LYS 93 + H ASN 96 OK 94 100 95 99 3.1-5.5 10090=71, 9085/7130=50...(17) HB THR 92 + H ASN 96 OK 47 65 85 84 2.7-5.2 3.0/9086=26...(16) HA PHE 67 - H ASN 96 far 0 76 0 - 9.4-13.3 HA ILE 101 - H ASN 96 far 0 100 0 - 9.6-14.3 Violated in 9 structures by 0.09 A. Peak 11693 from nnoeabs.peaks (2.16, 9.19, 121.48 ppm; 5.39 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 57 - H TYR 112 poor 19 76 25 - 3.5-9.0 HB2 GLN 25 - H TYR 112 far 0 99 0 - 8.9-18.8 Violated in 18 structures by 2.08 A. Peak 11694 from nnoeabs.peaks (3.37, 8.66, 123.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HD2 PRO 57 + H ILE 56 OK 73 73 100 100 4.7-4.8 4.7=100 HD3 PRO 57 + H ILE 56 OK 65 65 100 100 4.7-5.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 11695 from nnoeabs.peaks (8.43, 8.97, 125.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H LYS 61 + H MET 59 OK 100 100 100 100 3.1-6.3 8295/1568=100...(14) H SER 103 - H MET 59 far 6 60 10 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 11696 from nnoeabs.peaks (8.29, 8.97, 125.89 ppm; 6.65 A): 2 out of 4 assignments used, quality = 1.00: H LEU 64 + H MET 59 OK 100 100 100 100 1.9-4.4 11448/1552=97...(14) H GLN 25 + H MET 59 OK 20 90 50 45 5.3-14.6 1802/11451=23...(5) H THR 99 - H MET 59 far 11 76 15 - 7.1-10.5 H THR 18 - H MET 59 far 5 96 5 - 7.6-15.3 Violated in 0 structures by 0.00 A. Peak 11697 from nnoeabs.peaks (7.51, 8.57, 117.31 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.85: H TYR 70 + H LEU 72 OK 85 85 100 100 4.1-5.1 4.1/6732=77...(21) H LEU 95 - H LEU 72 poor 18 60 30 - 5.8-8.0 H ILE 91 - H LEU 72 far 0 81 0 - 6.7-8.9 HE22 GLN 25 - H ASP 40 far 0 64 0 - 8.8-17.2 H TYR 70 - H ASP 40 far 0 51 0 - 9.8-13.4 H TRP 88 - H LEU 72 far 0 63 0 - 10.0-11.5 Violated in 2 structures by 0.01 A. Peak 11698 from nnoeabs.peaks (3.95, 7.54, 118.45 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.94: HA LYS 86 + H TRP 88 OK 83 90 100 92 2.8-3.2 3.6/7008=54, 2670=27...(14) HA3 GLY 94 + H LEU 95 OK 65 65 100 100 2.6-3.6 3.5=100 HA LEU 29 - H LEU 95 far 0 65 0 - 5.8-10.4 HA PHE 106 - H TRP 88 far 0 97 0 - 6.1-9.3 HB3 SER 103 - H TRP 88 far 0 93 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 11699 from nnoeabs.peaks (1.93, 7.53, 120.51 ppm; 4.98 A): 2 out of 10 assignments used, quality = 1.00: HB2 ARG 89 + H ILE 91 OK 99 99 100 100 4.5-5.1 7032/7048=86...(16) HB3 ARG 89 + H ILE 91 OK 65 65 100 100 4.6-5.9 4.4/7048=75, 3.0/7047=71...(16) HB3 LEU 69 - H ILE 91 far 4 78 5 - 6.3-10.3 QE MET 68 - H ILE 91 far 0 83 0 - 6.6-9.4 HB2 LYS 86 - H ILE 91 far 0 97 0 - 8.0-9.7 HB2 LYS 24 - H ILE 91 far 0 65 0 - 8.8-21.3 HG13 ILE 83 - H ILE 91 far 0 95 0 - 9.0-10.7 HB ILE 101 - H ILE 91 far 0 68 0 - 9.4-14.8 HB3 PRO 98 - H ILE 91 far 0 73 0 - 9.5-13.8 HB2 MET 59 - H ILE 91 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 11711 from nnoeabs.peaks (2.00, 7.19, 118.11 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.65: HB2 GLU 37 + H LYS 36 OK 65 96 85 80 4.3-6.0 4.6/10773=30...(12) HB3 GLU 37 - H LYS 36 far 15 98 15 - 4.6-6.3 HB VAL 63 - H LYS 36 far 0 97 0 - 8.7-15.3 Violated in 20 structures by 0.83 A. Peak 11712 from nnoeabs.peaks (1.91, 8.69, 121.53 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.91: HB3 PRO 52 + H VAL 53 OK 71 71 100 100 2.5-3.5 3.9=100 HG2 PRO 52 + H VAL 53 OK 68 68 100 99 4.5-5.6 ~9845=62, ~1357=38...(19) HB3 GLN 111 - H VAL 53 far 0 93 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 11722 from nnoeabs.peaks (8.34, 6.79, 115.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H GLY 78 + H LYS 76 OK 100 100 100 100 3.2-3.8 8669=93, 6834/6822=82...(8) Violated in 0 structures by 0.00 A. Peak 2 from aliabs.peaks (3.75, 3.75, 42.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 2 + QA GLY 2 OK 100 100 - 100 Peak 3 from aliabs.peaks (4.58, 4.58, 55.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 HA ASN 130 + HA ASN 130 OK 75 75 - 100 Peak 4 from aliabs.peaks (3.04, 4.58, 55.86 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TYR 27 - HA HIS 10 far 0 89 0 - 9.4-28.1 HB3 ASP 30 - HA HIS 10 far 0 60 0 - 9.9-30.1 Violated in 0 structures by 0.00 A. Peak 5 from aliabs.peaks (3.08, 4.58, 55.86 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 ARG 49 - HA ASN 130 far 0 82 0 - 6.8-11.8 HA TYR 119 - HA ASN 130 far 0 61 0 - 6.8-12.2 HB2 TYR 27 - HA HIS 10 far 0 71 0 - 9.4-28.1 HB3 ASP 30 - HA HIS 10 far 0 95 0 - 9.9-30.1 Violated in 0 structures by 0.00 A. Peak 6 from aliabs.peaks (4.58, 3.04, 30.34 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: * HA HIS 10 + HB2 HIS 10 OK 99 100 100 99 2.2-3.0 3.0=91, 5/1.8=68...(7) HA LEU 97 - HB2 HIS 10 far 0 76 0 - 8.7-22.3 HA MET 59 - HB2 HIS 10 far 0 87 0 - 9.5-19.8 Violated in 6 structures by 0.01 A. Peak 7 from aliabs.peaks (3.04, 3.04, 30.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 8 from aliabs.peaks (3.08, 3.04, 30.34 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 9 from aliabs.peaks (4.58, 3.08, 30.34 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.4-2.9 5=100, 6/1.8=67...(7) HA LEU 97 - HB3 HIS 10 far 0 76 0 - 7.8-23.1 HA MET 59 - HB3 HIS 10 far 0 87 0 - 8.2-21.0 Violated in 0 structures by 0.00 A. Peak 10 from aliabs.peaks (3.04, 3.08, 30.34 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 11 from aliabs.peaks (3.08, 3.08, 30.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 12 from aliabs.peaks (4.67, 4.67, 52.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 Peak 13 from aliabs.peaks (1.82, 4.67, 52.83 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 145 - HA MET 11 far 4 71 5 - 4.9-37.4 HB2 LYS 24 - HA MET 11 far 0 100 0 - 5.9-26.5 HB2 LYS 93 - HA MET 11 far 0 68 0 - 6.4-24.5 HG2 PRO 57 - HA MET 11 far 0 89 0 - 8.8-20.5 Violated in 0 structures by 0.00 A. Peak 14 from aliabs.peaks (1.96, 4.67, 52.83 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 PRO 12 + HA MET 11 OK 90 90 100 100 4.3-4.8 2.3/51=76, 2.3/48=70...(17) HB3 PRO 98 - HA MET 11 far 9 95 10 - 3.9-19.1 HB ILE 56 - HA MET 11 far 0 73 0 - 6.5-19.3 HB2 LYS 61 - HA MET 11 far 0 99 0 - 6.6-15.1 Violated in 0 structures by 0.00 A. Peak 15 from aliabs.peaks (2.44, 4.67, 52.83 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-4.2 3.9=100 HG3 GLU 28 - HA MET 11 far 0 92 0 - 7.8-28.6 HG2 MET 68 - HA MET 11 far 0 98 0 - 9.7-26.6 Violated in 1 structures by 0.00 A. Peak 16 from aliabs.peaks (2.37, 4.67, 52.83 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 2.7-4.1 36=98, 1.8/30=73...(15) HB2 PRO 98 - HA MET 11 far 7 68 10 - 4.3-20.5 HG3 MET 59 - HA MET 11 far 0 63 0 - 6.3-18.4 HG2 MET 59 - HA MET 11 far 0 71 0 - 6.8-17.7 HG2 GLN 25 - HA MET 11 far 0 100 0 - 8.5-21.1 HG3 GLN 25 - HA MET 11 far 0 63 0 - 10.0-21.3 Violated in 5 structures by 0.05 A. Peak 17 from aliabs.peaks (2.00, 4.67, 52.83 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 3.1-3.7 42=100, 43/3.0=74...(13) QE MET 59 - HA MET 11 far 9 95 10 - 4.1-17.3 HB VAL 63 - HA MET 11 far 0 98 0 - 5.5-17.6 HB ILE 56 - HA MET 11 far 0 99 0 - 6.5-19.3 HB2 GLN 111 - HA MET 11 far 0 100 0 - 7.7-22.2 Violated in 0 structures by 0.00 A. Peak 18 from aliabs.peaks (4.67, 1.82, 32.13 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 16 - HB2 LYS 24 far 0 55 0 - 5.3-22.3 HA MET 11 - HB2 LYS 24 far 0 73 0 - 5.9-26.5 HA GLN 111 - HB2 MET 11 far 0 93 0 - 7.7-25.3 HA ASP 16 - HB2 MET 11 far 0 85 0 - 7.8-17.1 HA GLN 111 - HB2 LYS 24 far 0 63 0 - 8.0-19.9 Violated in 0 structures by 0.00 A. Peak 19 from aliabs.peaks (1.82, 1.82, 32.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 HB2 LYS 24 + HB2 LYS 24 OK 73 73 - 100 Peak 20 from aliabs.peaks (1.96, 1.82, 32.13 ppm; 2.67 A): 1 out of 12 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 98 - HB2 LYS 24 far 0 64 0 - 4.6-18.6 HG2 PRO 12 - HB2 MET 11 far 0 90 0 - 4.7-6.3 HB3 PRO 98 - HB2 MET 11 far 0 95 0 - 4.9-18.9 HG2 PRO 12 - HB2 LYS 24 far 0 60 0 - 4.9-23.5 HB2 LYS 34 - HB2 LYS 24 far 0 73 0 - 5.7-17.6 HB2 LYS 61 - HB2 MET 11 far 0 99 0 - 6.4-14.2 HB ILE 56 - HB2 LYS 24 far 0 46 0 - 6.7-13.3 HB3 MET 11 - HB2 LYS 24 far 0 73 0 - 7.1-23.9 HB2 LYS 61 - HB2 LYS 24 far 0 70 0 - 7.6-17.2 HB3 GLU 75 - HB2 LYS 24 far 0 61 0 - 9.2-22.9 HB ILE 56 - HB2 MET 11 far 0 73 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 21 from aliabs.peaks (2.44, 1.82, 32.13 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 68 + HB2 LYS 24 OK 28 69 45 89 1.7-13.2 11372/3.0=26...(28) HG3 GLU 28 - HB2 LYS 24 poor 18 61 30 - 2.9-11.1 HG2 MET 11 - HB2 LYS 24 far 0 73 0 - 7.1-25.8 QE MET 46 - HB2 LYS 24 far 0 57 0 - 9.1-17.9 HG3 GLU 28 - HB2 MET 11 far 0 92 0 - 9.7-27.2 Violated in 0 structures by 0.00 A. Peak 22 from aliabs.peaks (2.37, 1.82, 32.13 ppm; 3.57 A): 1 out of 11 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLN 25 - HB2 LYS 24 far 4 38 10 - 3.6-8.3 HG3 MET 59 - HB2 LYS 24 far 4 38 10 - 4.0-16.2 HG2 GLN 25 - HB2 LYS 24 far 4 73 5 - 4.9-8.7 HG2 MET 59 - HB2 LYS 24 far 2 44 5 - 4.4-15.1 HG3 MET 59 - HB2 MET 11 far 0 63 0 - 6.0-18.8 HB2 PRO 98 - HB2 MET 11 far 0 68 0 - 6.1-20.4 HB2 PRO 98 - HB2 LYS 24 far 0 42 0 - 6.3-19.5 HG2 MET 59 - HB2 MET 11 far 0 71 0 - 7.3-18.2 HG3 MET 11 - HB2 LYS 24 far 0 73 0 - 8.7-26.0 HG2 GLN 25 - HB2 MET 11 far 0 100 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 23 from aliabs.peaks (2.00, 1.82, 32.13 ppm; 3.22 A): 1 out of 11 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.7-3.5 43=100, 29/1.8=46...(16) HB VAL 63 - HB2 LYS 24 far 0 69 0 - 5.0-12.8 QE MET 59 - HB2 LYS 24 far 0 64 0 - 5.5-14.9 QE MET 11 - HB2 LYS 24 far 0 73 0 - 5.6-18.6 QE MET 59 - HB2 MET 11 far 0 95 0 - 6.1-17.6 HB ILE 56 - HB2 LYS 24 far 0 69 0 - 6.7-13.3 HB2 GLN 111 - HB2 LYS 24 far 0 73 0 - 7.6-17.3 HB VAL 63 - HB2 MET 11 far 0 98 0 - 8.1-16.9 HB2 GLN 111 - HB2 MET 11 far 0 100 0 - 9.0-23.5 HB3 GLU 75 - HB2 LYS 24 far 0 58 0 - 9.2-22.9 HB ILE 56 - HB2 MET 11 far 0 99 0 - 9.3-20.0 Violated in 7 structures by 0.03 A. Peak 24 from aliabs.peaks (4.67, 1.96, 32.13 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-2.9 3.0=100 HA MET 11 - HB3 PRO 98 far 8 82 10 - 3.9-19.1 HA ASP 16 - HB3 MET 11 far 0 85 0 - 7.1-16.2 HA GLN 111 - HB3 MET 11 far 0 93 0 - 7.3-23.9 Violated in 0 structures by 0.00 A. Peak 25 from aliabs.peaks (1.82, 1.96, 32.13 ppm; 2.70 A): 3 out of 16 assignments used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 + HB2 LYS 34 OK 62 65 100 95 2.2-4.1 3.4=51, 1.8/550=25...(40) HD2 LYS 34 + HB2 LYS 34 OK 50 52 100 95 2.0-4.1 3.4=51, 1.8/550=25...(41) HB2 LYS 93 - HB3 PRO 98 far 2 49 5 - 3.5-13.8 HB2 LYS 24 - HB3 PRO 98 far 0 82 0 - 4.6-18.6 HB2 MET 11 - HB3 PRO 98 far 0 82 0 - 4.9-18.9 HD3 LYS 36 - HB2 LYS 34 far 0 77 0 - 5.1-7.7 HB3 MET 68 - HB2 LYS 34 far 0 77 0 - 5.4-14.2 HB2 LYS 24 - HB2 LYS 34 far 0 79 0 - 5.7-17.6 HB2 ARG 124 - HB2 LYS 34 far 0 77 0 - 6.1-24.3 HB3 ARG 145 - HB3 MET 11 far 0 71 0 - 6.2-36.0 HB2 LYS 24 - HB3 MET 11 far 0 100 0 - 7.1-23.9 HB2 LYS 93 - HB3 MET 11 far 0 68 0 - 8.0-21.8 HG2 PRO 57 - HB3 MET 11 far 0 89 0 - 8.1-19.6 HG2 PRO 57 - HB3 PRO 98 far 0 67 0 - 8.6-13.7 HB3 LEU 72 - HB2 LYS 34 far 0 75 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 26 from aliabs.peaks (1.96, 1.96, 32.13 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 LYS 34 + HB2 LYS 34 OK 79 79 - 100 HB3 PRO 98 + HB3 PRO 98 OK 73 73 - 100 Peak 27 from aliabs.peaks (2.44, 1.96, 32.13 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 MET 11 - HB3 PRO 98 far 12 82 15 - 3.9-17.7 HB3 PRO 33 - HB2 LYS 34 far 12 77 15 - 4.2-6.6 HG3 GLU 28 - HB3 PRO 98 far 0 70 0 - 5.5-19.8 HG2 MET 68 - HB2 LYS 34 far 0 74 0 - 6.4-16.1 HG3 GLU 28 - HB3 MET 11 far 0 92 0 - 8.1-26.1 HG2 MET 68 - HB3 PRO 98 far 0 77 0 - 8.9-15.7 QE MET 46 - HB2 LYS 34 far 0 62 0 - 9.3-16.4 HG3 GLU 28 - HB2 LYS 34 far 0 67 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 28 from aliabs.peaks (2.37, 1.96, 32.13 ppm; 3.43 A): 2 out of 14 assignments used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB2 LYS 34 far 11 73 15 - 4.2-7.5 HG3 MET 59 - HB3 PRO 98 poor 9 44 20 - 3.9-9.2 HG2 MET 59 - HB3 PRO 98 far 8 51 15 - 4.3-9.0 HE2 LYS 123 - HB2 LYS 34 far 5 52 10 - 3.7-22.0 HG3 MET 11 - HB3 PRO 98 far 4 82 5 - 4.5-18.7 HG3 MET 59 - HB3 MET 11 far 3 63 5 - 4.5-17.0 HG2 MET 59 - HB3 MET 11 far 0 71 0 - 5.7-16.5 HG2 GLN 25 - HB2 LYS 34 far 0 79 0 - 6.2-16.0 HG3 GLN 25 - HB2 LYS 34 far 0 42 0 - 6.3-16.7 HB2 PRO 98 - HB3 MET 11 far 0 68 0 - 6.4-18.8 HG2 GLN 25 - HB3 MET 11 far 0 100 0 - 8.7-19.1 HG3 GLN 25 - HB3 PRO 98 far 0 44 0 - 9.5-18.5 Violated in 0 structures by 0.00 A. Peak 29 from aliabs.peaks (2.00, 1.96, 32.13 ppm; 3.94 A): 1 out of 14 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 1.5-3.2 43/1.8=96, 4.2=85...(13) HB3 GLU 37 - HB2 LYS 34 poor 16 40 40 - 4.1-7.1 QE MET 59 - HB3 PRO 98 poor 7 73 45 21 4.0-8.3 1634/2.3=8...(8) QE MET 11 - HB3 PRO 98 lone 2 82 35 5 3.2-12.4 10591/8323=2, 44=1 QE MET 59 - HB3 MET 11 far 0 95 0 - 6.0-16.1 HB3 ARG 124 - HB2 LYS 34 far 0 78 0 - 7.2-22.7 HB VAL 63 - HB3 MET 11 far 0 98 0 - 7.3-16.6 HG3 GLU 122 - HB2 LYS 34 far 0 62 0 - 8.2-25.4 HB2 GLN 111 - HB3 MET 11 far 0 100 0 - 8.4-22.2 HB VAL 63 - HB3 PRO 98 far 0 77 0 - 8.6-12.0 HB3 GLU 90 - HB3 PRO 98 far 0 77 0 - 8.8-16.6 HB3 GLU 75 - HB2 LYS 34 far 0 64 0 - 8.8-24.2 HB ILE 56 - HB3 MET 11 far 0 99 0 - 8.9-19.5 HB2 GLU 90 - HB3 PRO 98 far 0 57 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 30 from aliabs.peaks (4.67, 2.44, 31.69 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-4.2 3.9=100 HA GLN 111 - HG2 MET 11 far 0 93 0 - 8.6-23.7 HA MET 11 - HG2 MET 68 far 0 92 0 - 9.7-26.6 Violated in 1 structures by 0.02 A. Peak 31 from aliabs.peaks (1.82, 2.44, 31.69 ppm; 3.29 A): 3 out of 18 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 90 90 100 100 2.3-3.0 2.9=100 HB2 LYS 24 + HG2 MET 68 OK 34 92 45 82 1.7-13.2 3.0/11372=21...(23) HD3 LYS 36 - HB3 PRO 33 poor 19 97 30 66 3.6-7.1 9790/2.3=25, ~10615=10...(17) HB3 LEU 72 - HG2 MET 68 poor 18 89 20 - 3.8-8.4 HD3 LYS 34 - HB3 PRO 33 far 9 85 10 - 2.8-7.9 HD3 LYS 34 - HG2 MET 68 far 8 79 10 - 4.7-15.4 HD2 LYS 34 - HB3 PRO 33 far 4 71 5 - 2.9-7.6 HD2 LYS 34 - HG2 MET 68 far 0 65 0 - 5.4-15.7 HB2 LYS 93 - HG2 MET 68 far 0 58 0 - 6.2-11.0 HB3 ARG 145 - HG2 MET 11 far 0 71 0 - 6.2-35.4 HB2 LYS 93 - HG2 MET 11 far 0 68 0 - 6.4-23.8 HB2 LYS 24 - HG2 MET 11 far 0 100 0 - 7.1-25.8 HG2 PRO 57 - HG2 MET 11 far 0 89 0 - 7.4-19.8 HB2 ARG 124 - HG2 MET 68 far 0 91 0 - 9.7-14.5 HB3 MET 68 - HB3 PRO 33 far 0 96 0 - 9.7-16.8 HG2 PRO 57 - HG2 MET 68 far 0 77 0 - 9.8-14.3 HB2 ARG 124 - HB3 PRO 33 far 0 97 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 32 from aliabs.peaks (1.96, 2.44, 31.69 ppm; 3.73 A): 2 out of 9 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 12 + HG2 MET 11 OK 81 90 90 100 3.8-5.4 2.3/8014=48, 8019/3.9=38...(30) HB2 LYS 34 - HB3 PRO 33 far 15 98 15 - 4.2-6.6 HB3 PRO 98 - HG2 MET 11 far 14 95 15 - 3.9-17.7 HB2 LYS 61 - HG2 MET 11 far 10 99 10 - 3.8-13.8 HB2 LYS 34 - HG2 MET 68 far 0 92 0 - 6.4-16.1 HB ILE 56 - HG2 MET 11 far 0 73 0 - 7.5-19.3 HB3 PRO 98 - HG2 MET 68 far 0 84 0 - 8.9-15.7 HB3 GLU 75 - HG2 MET 68 far 0 81 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 33 from aliabs.peaks (2.44, 2.44, 31.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 96 96 - 100 HG2 MET 68 + HG2 MET 68 OK 88 88 - 100 Peak 34 from aliabs.peaks (2.37, 2.44, 31.69 ppm; 2.50 A): 1 out of 14 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB3 PRO 33 lone 6 93 45 15 1.8-8.4 1.8/330=3, 3.0/35=3...(8) HB2 PRO 98 - HG2 MET 11 far 0 68 0 - 4.4-19.1 HG3 MET 59 - HG2 MET 11 far 0 63 0 - 4.8-17.5 HG2 GLN 25 - HG2 MET 68 far 0 92 0 - 5.3-11.1 HG3 GLN 25 - HG2 MET 68 far 0 53 0 - 5.4-11.5 HG2 MET 59 - HG2 MET 11 far 0 71 0 - 5.9-16.8 HG3 GLN 25 - HB3 PRO 33 far 0 58 0 - 6.8-17.9 HE2 LYS 123 - HB3 PRO 33 far 0 71 0 - 7.4-25.2 HG3 MET 59 - HG2 MET 68 far 0 53 0 - 7.9-14.3 HG2 MET 59 - HG2 MET 68 far 0 60 0 - 7.9-13.0 HG2 GLN 25 - HB3 PRO 33 far 0 98 0 - 8.5-17.3 HG2 GLN 25 - HG2 MET 11 far 0 100 0 - 9.1-20.7 HB2 PRO 98 - HG2 MET 68 far 0 58 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 35 from aliabs.peaks (2.00, 2.44, 31.69 ppm; 3.41 A): 1 out of 11 assignments used, quality = 1.00: * QE MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.3 3.3=100 HB3 GLU 37 - HB3 PRO 33 poor 17 56 30 - 3.5-10.0 QE MET 59 - HG2 MET 11 far 5 95 5 - 3.8-16.6 QE MET 59 - HG2 MET 68 far 4 84 5 - 4.2-12.2 HB VAL 63 - HG2 MET 11 far 0 98 0 - 6.7-17.4 HB ILE 56 - HG2 MET 11 far 0 99 0 - 7.5-19.3 HB2 GLN 111 - HG2 MET 11 far 0 100 0 - 8.2-21.7 HB3 GLU 90 - HG2 MET 68 far 0 88 0 - 8.8-12.6 HB2 GLU 90 - HG2 MET 68 far 0 67 0 - 8.9-12.8 HB3 GLU 75 - HG2 MET 68 far 0 77 0 - 9.0-12.1 HB VAL 63 - HG2 MET 68 far 0 88 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 36 from aliabs.peaks (4.67, 2.37, 31.69 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.7-4.1 16=100, 30/1.8=74...(15) HA ASP 16 - HG3 MET 11 far 0 85 0 - 9.4-16.9 HA GLN 111 - HG3 MET 11 far 0 93 0 - 9.8-25.4 Violated in 5 structures by 0.04 A. Peak 37 from aliabs.peaks (1.82, 2.37, 31.69 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ARG 145 - HG3 MET 11 far 0 71 0 - 6.5-36.7 HB2 LYS 93 - HG3 MET 11 far 0 68 0 - 6.7-23.9 HB2 LYS 24 - HG3 MET 11 far 0 100 0 - 8.7-26.0 HG2 PRO 57 - HG3 MET 11 far 0 89 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 38 from aliabs.peaks (1.96, 2.37, 31.69 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG3 MET 11 far 5 95 5 - 4.5-18.7 HB2 LYS 61 - HG3 MET 11 far 0 99 0 - 5.3-14.4 HG2 PRO 12 - HG3 MET 11 far 0 90 0 - 5.4-6.4 HB ILE 56 - HG3 MET 11 far 0 73 0 - 9.3-20.9 Violated in 0 structures by 0.00 A. Peak 39 from aliabs.peaks (2.44, 2.37, 31.69 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 - HG3 MET 11 far 0 92 0 - 10.0-28.5 Violated in 0 structures by 0.00 A. Peak 40 from aliabs.peaks (2.37, 2.37, 31.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 41 from aliabs.peaks (2.00, 2.37, 31.69 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.9-3.4 3.3=100 QE MET 59 - HG3 MET 11 far 0 95 0 - 5.0-17.7 HB VAL 63 - HG3 MET 11 far 0 98 0 - 8.2-18.2 HB ILE 56 - HG3 MET 11 far 0 99 0 - 9.3-20.9 HB2 GLN 111 - HG3 MET 11 far 0 100 0 - 9.9-23.4 Violated in 0 structures by 0.00 A. Peak 42 from aliabs.peaks (4.67, 2.00, 16.84 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.7 17=90, 3.0/43=70...(13) HA MET 11 - QE MET 59 far 6 61 10 - 4.1-17.3 HA GLN 111 - QE MET 59 far 5 52 10 - 4.3-9.7 HA ASP 16 - QE MET 11 far 0 85 0 - 6.3-12.4 HA GLN 111 - QE MET 11 far 0 93 0 - 7.1-19.6 Violated in 1 structures by 0.00 A. Peak 43 from aliabs.peaks (1.82, 2.00, 16.84 ppm; 2.90 A): 1 out of 14 assignments used, quality = 0.99: * HB2 MET 11 + QE MET 11 OK 99 100 100 99 1.7-3.5 23=76, 3.0/35=37...(16) HG2 PRO 57 - QE MET 59 poor 15 49 30 - 2.5-8.6 HB2 LYS 93 - QE MET 59 far 2 35 5 - 3.9-12.3 HB2 LYS 24 - QE MET 59 far 0 61 0 - 5.5-14.9 HB2 LYS 24 - QE MET 11 far 0 100 0 - 5.6-18.6 HG2 PRO 57 - QE MET 11 far 0 89 0 - 6.0-15.9 HB2 MET 11 - QE MET 59 far 0 61 0 - 6.1-17.6 HB3 MET 68 - QE MET 59 far 0 60 0 - 6.6-12.8 HB3 ARG 145 - QE MET 11 far 0 71 0 - 6.7-28.5 HB3 ARG 145 - QE MET 59 far 0 36 0 - 6.9-20.5 HB3 LEU 72 - QE MET 59 far 0 58 0 - 7.7-12.5 HB2 LYS 93 - QE MET 11 far 0 68 0 - 7.7-17.6 HD3 LYS 86 - QE MET 59 far 0 50 0 - 8.0-14.2 HD3 LYS 34 - QE MET 59 far 0 50 0 - 9.5-19.6 Violated in 19 structures by 0.25 A. Peak 44 from aliabs.peaks (1.96, 2.00, 16.84 ppm; 3.94 A): 3 out of 10 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 1.5-3.2 1.8/43=96, 29=92...(13) HG2 PRO 12 + QE MET 11 OK 90 90 100 100 1.8-5.1 2.3/11046=69...(24) HB2 LYS 61 + QE MET 11 OK 29 99 40 73 3.1-8.8 8005/10590=32...(9) HB3 PRO 98 - QE MET 59 poor 5 54 45 22 4.0-8.3 2.3/10590=7, 29=6...(8) HG2 PRO 12 - QE MET 59 far 2 50 5 - 4.2-13.9 HB3 PRO 98 - QE MET 11 lone 2 95 35 5 3.2-12.4 29=2, 8323/10591=1 HB3 MET 11 - QE MET 59 far 0 61 0 - 6.0-16.1 HB ILE 56 - QE MET 59 far 0 38 0 - 6.1-11.3 HB ILE 56 - QE MET 11 far 0 73 0 - 6.2-15.2 HB2 LYS 61 - QE MET 59 far 0 59 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 45 from aliabs.peaks (2.44, 2.00, 16.84 ppm; 3.75 A): 1 out of 7 assignments used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.3 3.3=100 HG2 MET 11 - QE MET 59 far 3 61 5 - 3.8-16.6 HG2 MET 68 - QE MET 59 far 3 58 5 - 4.2-12.2 HG3 GLU 28 - QE MET 11 far 0 92 0 - 6.0-20.6 QE MET 46 - QE MET 59 far 0 47 0 - 8.8-13.3 QE MET 46 - QE MET 11 far 0 87 0 - 9.4-20.1 HG3 GLU 28 - QE MET 59 far 0 51 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 46 from aliabs.peaks (2.37, 2.00, 16.84 ppm; 3.12 A): 3 out of 12 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 99 100 100 99 2.9-3.4 3.3=81, 1.8/35=60...(12) HG2 MET 59 + QE MET 59 OK 34 36 100 94 2.0-3.0 3.4=79, 3.0/1607=31...(16) HG3 MET 59 + QE MET 59 OK 30 32 100 94 2.0-3.4 3.4=79, 3.0/1607=31...(16) HB2 PRO 98 - QE MET 59 poor 14 35 40 - 3.6-8.4 HB2 PRO 98 - QE MET 11 far 7 68 10 - 4.0-13.6 HG2 MET 59 - QE MET 11 far 4 71 5 - 2.6-12.6 HG3 MET 59 - QE MET 11 far 3 63 5 - 2.2-12.4 HG3 MET 11 - QE MET 59 far 0 61 0 - 5.0-17.7 HG2 GLN 25 - QE MET 59 far 0 61 0 - 7.5-14.3 HG2 GLN 25 - QE MET 11 far 0 100 0 - 7.8-15.4 HG3 GLN 25 - QE MET 59 far 0 32 0 - 7.9-15.7 HG3 GLN 25 - QE MET 11 far 0 63 0 - 8.8-15.8 Violated in 0 structures by 0.00 A. Peak 47 from aliabs.peaks (2.00, 2.00, 16.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 QE MET 59 + QE MET 59 OK 54 54 - 100 Peak 48 from aliabs.peaks (4.67, 3.58, 50.34 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.1-2.7 49=100, 51/1.8=80...(14) HA GLN 111 - HD2 PRO 12 far 0 93 0 - 7.1-22.1 HA ASP 16 - HD2 PRO 12 far 0 85 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 49 from aliabs.peaks (3.58, 4.67, 52.83 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HA MET 11 OK 100 100 100 100 2.1-2.7 48=100, 1.8/51=86...(14) HA LYS 61 - HA MET 11 far 0 76 0 - 7.5-14.6 HA2 GLY 31 - HA MET 11 far 0 63 0 - 9.9-31.6 Violated in 0 structures by 0.00 A. Peak 50 from aliabs.peaks (4.67, 3.64, 50.34 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.6 51=100, 48/1.8=67...(14) HA GLN 111 - HD3 PRO 12 far 0 93 0 - 6.9-23.0 HA ASP 16 - HD3 PRO 12 far 0 85 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 51 from aliabs.peaks (3.64, 4.67, 52.83 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 12 + HA MET 11 OK 100 100 100 100 2.3-2.6 50=90, 1.8/48=63...(14) HA THR 92 - HA MET 11 far 0 73 0 - 8.9-22.6 HA2 GLY 94 - HA MET 11 far 0 96 0 - 9.0-25.4 Violated in 0 structures by 0.00 A. Peak 52 from aliabs.peaks (4.33, 3.58, 50.34 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA THR 18 - HD2 PRO 12 far 0 90 0 - 7.7-17.8 HA ILE 56 - HD2 PRO 12 far 0 97 0 - 7.7-19.3 Violated in 0 structures by 0.00 A. Peak 53 from aliabs.peaks (1.76, 3.58, 50.34 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HB ILE 58 - HD2 PRO 12 far 7 65 10 - 4.3-15.6 HB3 ARG 55 - HD2 PRO 12 far 0 73 0 - 6.0-21.9 HB3 MET 59 - HD2 PRO 12 far 0 85 0 - 6.6-14.5 HG LEU 95 - HD2 PRO 12 far 0 100 0 - 7.3-22.4 HG LEU 66 - HD2 PRO 12 far 0 100 0 - 9.3-22.4 HB3 ARG 35 - HD2 PRO 12 far 0 98 0 - 9.5-28.2 Violated in 0 structures by 0.00 A. Peak 54 from aliabs.peaks (2.24, 3.58, 50.34 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLN 62 - HD2 PRO 12 poor 16 78 20 - 4.5-13.8 HB2 GLU 28 - HD2 PRO 12 far 5 95 5 - 5.3-27.8 HG2 GLU 28 - HD2 PRO 12 far 4 85 5 - 5.4-29.3 HG3 GLN 62 - HD2 PRO 12 lone 4 81 25 18 3.4-15.1 102/2.3=3, 94/2.3=2...(8) Violated in 0 structures by 0.00 A. Peak 55 from aliabs.peaks (1.95, 3.58, 50.34 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 + HD2 PRO 12 OK 90 90 100 100 1.6-4.1 3.0/48=57, 1.8/8010=44...(27) HG3 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB3 PRO 98 - HD2 PRO 12 far 10 100 10 - 4.4-17.0 HB2 LYS 61 - HD2 PRO 12 far 10 98 10 - 4.5-13.5 Violated in 0 structures by 0.00 A. Peak 56 from aliabs.peaks (1.92, 3.58, 50.34 ppm; 3.84 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 PRO 98 - HD2 PRO 12 poor 16 63 25 - 4.4-17.0 HB2 GLN 62 - HD2 PRO 12 far 7 68 10 - 1.9-15.4 HB ILE 101 - HD2 PRO 12 far 4 85 5 - 2.5-19.0 HB3 LYS 24 - HD2 PRO 12 far 0 71 0 - 5.5-25.5 HB2 MET 59 - HD2 PRO 12 far 0 97 0 - 6.0-14.2 HB3 GLN 111 - HD2 PRO 12 far 0 71 0 - 7.0-20.1 HB3 ARG 89 - HD2 PRO 12 far 0 76 0 - 8.8-24.3 Violated in 0 structures by 0.00 A. Peak 57 from aliabs.peaks (3.58, 3.58, 50.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 12 + HD2 PRO 12 OK 100 100 - 100 Peak 58 from aliabs.peaks (3.64, 3.58, 50.34 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HD2 PRO 12 far 0 73 0 - 7.9-21.2 HA2 GLY 94 - HD2 PRO 12 far 0 96 0 - 8.1-25.6 Violated in 0 structures by 0.00 A. Peak 60 from aliabs.peaks (4.33, 3.64, 50.34 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA ILE 56 - HD3 PRO 12 far 0 97 0 - 7.0-20.4 HA THR 18 - HD3 PRO 12 far 0 90 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 61 from aliabs.peaks (1.76, 3.64, 50.34 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HB ILE 58 - HD3 PRO 12 far 7 65 10 - 4.4-16.6 HB3 MET 59 - HD3 PRO 12 far 4 85 5 - 5.2-15.1 HB3 ARG 55 - HD3 PRO 12 far 4 73 5 - 4.7-21.4 HG LEU 95 - HD3 PRO 12 far 0 100 0 - 6.8-23.3 HB3 ARG 35 - HD3 PRO 12 far 0 98 0 - 8.4-27.5 HG LEU 66 - HD3 PRO 12 far 0 100 0 - 9.6-23.8 HB3 ARG 144 - HD3 PRO 12 far 0 60 0 - 9.7-37.3 Violated in 0 structures by 0.00 A. Peak 62 from aliabs.peaks (2.24, 3.64, 50.34 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 GLN 62 - HD3 PRO 12 far 12 81 15 - 5.0-13.6 HB2 GLU 28 - HD3 PRO 12 far 9 95 10 - 5.2-26.6 HG2 GLU 28 - HD3 PRO 12 far 4 85 5 - 5.6-28.0 HG2 GLN 62 - HD3 PRO 12 far 4 78 5 - 5.8-12.8 Violated in 0 structures by 0.00 A. Peak 63 from aliabs.peaks (1.95, 3.64, 50.34 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 + HD3 PRO 12 OK 86 90 95 100 1.8-4.9 3.0/51=60, 1.8/8009=43...(28) HG3 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 PRO 98 - HD3 PRO 12 far 15 100 15 - 3.1-18.2 HB2 LYS 61 - HD3 PRO 12 far 5 98 5 - 4.8-14.9 Violated in 0 structures by 0.00 A. Peak 64 from aliabs.peaks (1.92, 3.64, 50.34 ppm; 3.87 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 PRO 98 - HD3 PRO 12 poor 16 63 25 - 3.1-18.2 HB ILE 101 - HD3 PRO 12 far 13 85 15 - 3.9-19.9 HB2 GLN 62 - HD3 PRO 12 far 10 68 15 - 3.4-13.9 HB3 LYS 24 - HD3 PRO 12 far 7 71 10 - 4.1-24.0 HB2 MET 59 - HD3 PRO 12 far 5 97 5 - 4.6-15.2 HB3 GLN 111 - HD3 PRO 12 far 0 71 0 - 6.5-21.0 HB3 ARG 89 - HD3 PRO 12 far 0 76 0 - 9.8-25.6 Violated in 0 structures by 0.00 A. Peak 65 from aliabs.peaks (3.58, 3.64, 50.34 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 61 - HD3 PRO 12 far 0 76 0 - 5.9-14.4 HA2 GLY 31 - HD3 PRO 12 far 0 63 0 - 7.9-30.0 Violated in 0 structures by 0.00 A. Peak 66 from aliabs.peaks (3.64, 3.64, 50.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HD3 PRO 12 OK 100 100 - 100 Peak 68 from aliabs.peaks (4.33, 4.33, 63.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HA PRO 12 OK 100 100 - 100 Peak 69 from aliabs.peaks (1.76, 4.33, 63.02 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB ILE 58 - HA PRO 12 far 7 65 10 - 3.9-14.3 HB3 MET 59 - HA PRO 12 far 0 85 0 - 6.5-13.7 HB3 ARG 35 - HA PRO 12 far 0 98 0 - 6.5-26.6 HB3 ARG 55 - HA PRO 12 far 0 73 0 - 7.2-21.8 HG LEU 95 - HA PRO 12 far 0 100 0 - 9.9-21.8 Violated in 0 structures by 0.00 A. Peak 70 from aliabs.peaks (2.24, 4.33, 63.02 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 12 + HA PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLN 62 - HA PRO 12 far 8 81 10 - 4.3-13.9 HB2 GLU 28 - HA PRO 12 far 5 95 5 - 4.4-25.8 HG2 GLU 28 - HA PRO 12 far 4 85 5 - 3.5-27.4 HG2 GLN 62 - HA PRO 12 far 4 78 5 - 3.5-12.9 Violated in 0 structures by 0.00 A. Peak 71 from aliabs.peaks (1.95, 4.33, 63.02 ppm; 3.81 A): 4 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 92=100, 8019/4.8=35...(7) HG3 PRO 12 + HA PRO 12 OK 71 71 100 100 3.9-4.0 3.8=97, 1.8/92=75...(7) HB3 MET 11 + HA PRO 12 OK 57 90 95 67 4.6-6.1 8012/3.6=38, 8011/3.6=35...(5) HB2 LYS 61 + HA PRO 12 OK 22 98 30 75 4.5-14.0 3.8/11047=40...(9) HB3 PRO 98 - HA PRO 12 poor 20 100 20 - 4.4-17.5 Violated in 0 structures by 0.00 A. Peak 72 from aliabs.peaks (1.92, 4.33, 63.02 ppm; 4.44 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 12 + HA PRO 12 OK 71 71 100 100 3.9-4.0 3.8=100 HB2 GLN 62 - HA PRO 12 poor 17 68 25 - 2.9-14.5 HB3 PRO 98 - HA PRO 12 poor 16 63 25 - 4.4-17.5 HB3 LYS 24 - HA PRO 12 far 11 71 15 - 3.2-24.1 HB ILE 101 - HA PRO 12 far 4 85 5 - 5.6-18.9 HB2 MET 59 - HA PRO 12 far 0 97 0 - 6.0-13.7 HB3 GLN 111 - HA PRO 12 far 0 71 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 73 from aliabs.peaks (3.58, 4.33, 63.02 ppm; 5.11 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 HA LYS 61 + HA PRO 12 OK 27 76 40 90 3.6-12.9 3.0/11047=81...(6) HA2 GLY 31 - HA PRO 12 far 0 63 0 - 8.6-29.3 Violated in 0 structures by 0.00 A. Peak 74 from aliabs.peaks (3.64, 4.33, 63.02 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 12 + HA PRO 12 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 76 from aliabs.peaks (4.33, 1.76, 31.89 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 56 - HB2 PRO 12 far 0 97 0 - 7.5-19.0 HA THR 18 - HB2 PRO 12 far 0 90 0 - 8.0-14.1 Violated in 0 structures by 0.00 A. Peak 77 from aliabs.peaks (1.76, 1.76, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB2 PRO 12 OK 100 100 - 100 Peak 78 from aliabs.peaks (2.24, 1.76, 31.89 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 62 - HB2 PRO 12 far 8 81 10 - 2.8-14.7 HG2 GLU 28 - HB2 PRO 12 far 4 85 5 - 3.4-28.0 HG2 GLN 62 - HB2 PRO 12 far 4 78 5 - 2.4-13.5 HB2 GLU 28 - HB2 PRO 12 far 0 95 0 - 4.3-26.3 Violated in 0 structures by 0.00 A. Peak 79 from aliabs.peaks (1.95, 1.76, 31.89 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 PRO 98 - HB2 PRO 12 poor 20 100 20 - 3.5-17.1 HB2 LYS 61 - HB2 PRO 12 far 5 98 5 - 3.1-14.4 HB3 MET 11 - HB2 PRO 12 far 0 90 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 80 from aliabs.peaks (1.92, 1.76, 31.89 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 12 + HB2 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB2 GLN 62 - HB2 PRO 12 poor 14 68 20 - 2.7-14.8 HB3 PRO 98 - HB2 PRO 12 poor 13 63 20 - 3.5-17.1 HB3 LYS 24 - HB2 PRO 12 far 11 71 15 - 2.1-24.7 HB ILE 101 - HB2 PRO 12 far 4 85 5 - 4.7-18.4 HB2 MET 59 - HB2 PRO 12 far 0 97 0 - 4.8-13.6 HB3 GLN 111 - HB2 PRO 12 far 0 71 0 - 8.3-20.7 Violated in 0 structures by 0.00 A. Peak 81 from aliabs.peaks (3.58, 1.76, 31.89 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HA LYS 61 - HB2 PRO 12 poor 13 76 30 58 2.9-13.6 ~11047=40, 89/1.8=16...(5) HA2 GLY 31 - HB2 PRO 12 far 0 63 0 - 6.6-29.9 Violated in 0 structures by 0.00 A. Peak 82 from aliabs.peaks (3.64, 1.76, 31.89 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 3.0-3.9 3.0=100 HA THR 92 - HB2 PRO 12 far 0 73 0 - 8.3-21.0 HA2 GLY 94 - HB2 PRO 12 far 0 96 0 - 8.4-25.1 Violated in 0 structures by 0.00 A. Peak 84 from aliabs.peaks (4.33, 2.24, 31.89 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA THR 18 - HB3 PRO 12 far 0 90 0 - 7.9-13.9 HA ILE 56 - HB3 PRO 12 far 0 97 0 - 8.8-17.7 Violated in 0 structures by 0.00 A. Peak 85 from aliabs.peaks (1.76, 2.24, 31.89 ppm; 2.73 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 58 - HB3 PRO 12 poor 13 65 20 - 2.0-13.3 HB3 MET 59 - HB3 PRO 12 far 0 85 0 - 4.6-12.5 HB3 ARG 35 - HB3 PRO 12 far 0 98 0 - 6.3-25.1 HB3 ARG 55 - HB3 PRO 12 far 0 73 0 - 7.5-19.9 HG LEU 95 - HB3 PRO 12 far 0 100 0 - 7.7-20.4 HG LEU 39 - HB3 PRO 12 far 0 93 0 - 9.9-24.9 Violated in 0 structures by 0.00 A. Peak 86 from aliabs.peaks (2.24, 2.24, 31.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + HB3 PRO 12 OK 100 100 - 100 Peak 87 from aliabs.peaks (1.95, 2.24, 31.89 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 12 + HB3 PRO 12 OK 71 71 100 100 2.3-2.7 2.3=100 HB3 PRO 98 - HB3 PRO 12 far 10 100 10 - 2.3-15.4 HB2 LYS 61 - HB3 PRO 12 poor 6 98 25 24 2.6-12.7 3.0/89=7, 44/11046=6...(5) HB3 MET 11 - HB3 PRO 12 far 0 90 0 - 5.0-7.4 Violated in 0 structures by 0.00 A. Peak 88 from aliabs.peaks (1.92, 2.24, 31.89 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 + HB3 PRO 12 OK 71 71 100 100 2.3-3.0 2.3=100 HB3 PRO 98 - HB3 PRO 12 poor 13 63 20 - 2.3-15.4 HB3 LYS 24 - HB3 PRO 12 far 7 71 10 - 3.6-23.0 HB2 MET 59 - HB3 PRO 12 far 5 97 5 - 4.5-12.0 HB2 GLN 62 - HB3 PRO 12 lone 3 68 40 10 1.9-13.1 3.0/1753=2, 1.8/1769=1...(4) HB ILE 101 - HB3 PRO 12 far 0 85 0 - 6.0-16.7 HB3 GLN 111 - HB3 PRO 12 far 0 71 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 89 from aliabs.peaks (3.58, 2.24, 31.89 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 61 + HB3 PRO 12 OK 33 76 60 72 2.4-11.9 ~11047=50, 73/2.3=15...(8) HA2 GLY 31 - HB3 PRO 12 far 0 63 0 - 7.7-28.2 Violated in 0 structures by 0.00 A. Peak 90 from aliabs.peaks (3.64, 2.24, 31.89 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 3.0-4.0 3.0=100 HA2 GLY 94 - HB3 PRO 12 far 0 96 0 - 8.9-23.5 HA THR 92 - HB3 PRO 12 far 0 73 0 - 9.0-19.6 Violated in 0 structures by 0.00 A. Peak 92 from aliabs.peaks (4.33, 1.95, 27.30 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.99: * HA PRO 12 + HG2 PRO 12 OK 99 100 100 99 3.9-4.0 3.8=94, 72/1.8=36...(8) HB THR 51 - HG2 PRO 52 far 0 57 0 - 6.7-7.1 HA ILE 56 - HG2 PRO 12 far 0 97 0 - 7.1-19.2 HA THR 18 - HG2 PRO 12 far 0 90 0 - 7.5-16.2 HA TYR 70 - HG13 ILE 83 far 0 27 0 - 7.6-10.0 Violated in 20 structures by 0.10 A. Peak 93 from aliabs.peaks (1.76, 1.95, 27.30 ppm; 3.04 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 27 27 100 100 3.0-3.0 3.0=100 HB ILE 58 - HG2 PRO 12 poor 13 65 20 - 2.2-14.0 HB3 MET 59 - HG2 PRO 12 far 0 85 0 - 5.0-12.5 HB3 ARG 55 - HG2 PRO 12 far 0 73 0 - 5.8-19.3 HG LEU 95 - HG2 PRO 12 far 0 100 0 - 6.0-20.9 HG3 ARG 140 - HG13 ILE 83 far 0 22 0 - 6.8-10.8 HB2 GLU 81 - HG13 ILE 83 far 0 22 0 - 7.6-8.9 HG LEU 95 - HG13 ILE 83 far 0 31 0 - 8.2-15.3 HB3 ARG 144 - HG2 PRO 52 far 0 50 0 - 8.3-27.4 HB3 ARG 35 - HG2 PRO 12 far 0 98 0 - 8.4-26.1 HG LEU 66 - HG2 PRO 12 far 0 100 0 - 9.0-22.9 HB2 ARG 49 - HG2 PRO 52 far 0 75 0 - 9.1-10.2 HG LEU 72 - HG2 PRO 12 far 0 71 0 - 9.3-26.9 Violated in 0 structures by 0.00 A. Peak 94 from aliabs.peaks (2.24, 1.95, 27.30 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 MET 113 - HG13 ILE 83 poor 7 27 25 - 3.6-8.2 HB2 GLU 28 - HG2 PRO 12 far 5 95 5 - 3.0-25.0 HG2 GLU 28 - HG2 PRO 12 far 4 85 5 - 3.6-26.6 HG2 GLN 62 - HG2 PRO 12 lone 3 78 35 11 3.5-11.3 ~54=1 HG3 GLN 62 - HG2 PRO 12 lone 3 81 25 12 2.3-12.7 54/2.3=1, 1.8/1782=1 Violated in 0 structures by 0.00 A. Peak 95 from aliabs.peaks (1.95, 1.95, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 12 + HG2 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 87 87 - 100 HG13 ILE 83 + HG13 ILE 83 OK 22 22 - 100 Peak 96 from aliabs.peaks (1.92, 1.95, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 0.96: HG2 PRO 52 + HG2 PRO 52 OK 80 80 - 100 HG2 PRO 12 + HG2 PRO 12 OK 71 71 - 100 HG13 ILE 83 + HG13 ILE 83 OK 30 30 - 100 Reference assignment not found: HG3 PRO 12 - HG2 PRO 12 Peak 97 from aliabs.peaks (3.58, 1.95, 27.30 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA LYS 61 - HG2 PRO 12 far 11 76 15 - 4.7-11.8 HA2 GLY 31 - HG2 PRO 12 far 0 63 0 - 8.5-28.5 Violated in 0 structures by 0.00 A. Peak 98 from aliabs.peaks (3.64, 1.95, 27.30 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 94 - HG2 PRO 12 far 0 96 0 - 6.7-23.4 HA THR 92 - HG2 PRO 12 far 0 73 0 - 7.2-19.3 Violated in 0 structures by 0.00 A. Peak 100 from aliabs.peaks (4.33, 1.92, 27.30 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 51 - HG2 PRO 52 far 0 45 0 - 6.7-7.1 HA ILE 56 - HG3 PRO 12 far 0 97 0 - 6.9-18.8 HA TYR 70 - HG13 ILE 83 far 0 51 0 - 7.6-10.0 HA THR 18 - HG3 PRO 12 far 0 90 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 101 from aliabs.peaks (1.76, 1.92, 27.30 ppm; 3.57 A): 2 out of 16 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 83 + HG13 ILE 83 OK 52 52 100 100 3.0-3.0 3.0=100 HB ILE 58 - HG3 PRO 12 poor 13 65 20 - 2.1-15.5 HB3 MET 59 - HG3 PRO 12 far 8 85 10 - 4.7-14.2 HG LEU 95 - HG3 PRO 12 far 0 100 0 - 6.3-21.7 HB3 ARG 55 - HG3 PRO 12 far 0 73 0 - 6.6-20.1 HG3 ARG 140 - HG13 ILE 83 far 0 43 0 - 6.8-10.8 HB3 ARG 35 - HG3 PRO 12 far 0 98 0 - 7.6-27.3 HB2 GLU 81 - HG13 ILE 83 far 0 42 0 - 7.6-8.9 HG LEU 95 - HG13 ILE 83 far 0 58 0 - 8.2-15.3 HB3 ARG 144 - HG13 ILE 83 far 0 28 0 - 8.3-19.8 HB3 ARG 144 - HG2 PRO 52 far 0 39 0 - 8.3-27.4 HG LEU 66 - HG3 PRO 12 far 0 100 0 - 8.5-21.2 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 9.1-10.2 HG LEU 72 - HG3 PRO 12 far 0 71 0 - 9.5-28.6 HG LEU 39 - HG3 PRO 12 far 0 93 0 - 9.7-26.5 Violated in 0 structures by 0.00 A. Peak 102 from aliabs.peaks (2.24, 1.92, 27.30 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 MET 113 - HG13 ILE 83 poor 16 52 30 - 3.6-8.2 HB2 GLU 28 - HG3 PRO 12 far 5 95 5 - 4.0-26.5 HG2 GLU 28 - HG3 PRO 12 far 4 85 5 - 4.4-28.2 HG2 GLN 62 - HG3 PRO 12 lone 4 78 30 15 4.0-13.0 3.5/6595=2, ~54=1...(6) HG3 GLN 62 - HG3 PRO 12 lone 3 81 25 16 3.1-14.4 54/2.3=2, 3.5/6595=2...(8) Violated in 0 structures by 0.00 A. Peak 103 from aliabs.peaks (1.95, 1.92, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 0.95: HG2 PRO 52 + HG2 PRO 52 OK 72 72 - 100 HG3 PRO 12 + HG3 PRO 12 OK 71 71 - 100 HG13 ILE 83 + HG13 ILE 83 OK 43 43 - 100 Reference assignment not found: HG2 PRO 12 - HG3 PRO 12 Peak 104 from aliabs.peaks (1.92, 1.92, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 12 + HG3 PRO 12 OK 100 100 - 100 HG2 PRO 52 + HG2 PRO 52 OK 65 65 - 100 HG13 ILE 83 + HG13 ILE 83 OK 57 57 - 100 Peak 105 from aliabs.peaks (3.58, 1.92, 27.30 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HA LYS 61 - HG3 PRO 12 poor 19 76 25 - 4.7-13.5 HA2 GLY 31 - HG3 PRO 12 far 0 63 0 - 6.9-30.1 Violated in 0 structures by 0.00 A. Peak 106 from aliabs.peaks (3.64, 1.92, 27.30 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 109 + HG13 ILE 83 OK 30 31 100 96 2.3-3.8 3.0/11118=47...(19) HA THR 92 - HG3 PRO 12 far 0 73 0 - 6.6-21.1 HA2 GLY 94 - HG3 PRO 12 far 0 96 0 - 7.5-25.1 HA THR 92 - HG13 ILE 83 far 0 36 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 109 from aliabs.peaks (4.53, 4.53, 53.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 13 + HA ASP 13 OK 100 100 - 100 Peak 110 from aliabs.peaks (2.50, 4.53, 53.36 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 65 - HA ASP 13 far 0 73 0 - 6.4-18.0 Violated in 0 structures by 0.00 A. Peak 111 from aliabs.peaks (2.72, 4.53, 53.36 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 96 - HA ASP 13 far 4 76 5 - 4.4-17.3 HB3 ASP 16 - HA ASP 13 far 0 78 0 - 5.7-11.1 Violated in 0 structures by 0.00 A. Peak 114 from aliabs.peaks (4.53, 2.50, 40.83 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 13 + HB2 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 + HB2 ASP 13 OK 25 98 40 64 4.0-6.0 3.0/117=38, 119/1.8=14...(6) HA GLU 28 - HB2 ASP 13 far 0 78 0 - 6.5-22.7 HA PRO 98 - HB2 ASP 13 far 0 81 0 - 6.5-15.9 Violated in 0 structures by 0.00 A. Peak 115 from aliabs.peaks (2.50, 2.50, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 13 + HB2 ASP 13 OK 100 100 - 100 Peak 116 from aliabs.peaks (2.72, 2.50, 40.83 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 13 + HB2 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 16 - HB2 ASP 13 far 4 78 5 - 3.0-12.4 HB2 ASN 96 - HB2 ASP 13 far 0 76 0 - 6.7-18.4 Violated in 0 structures by 0.00 A. Peak 119 from aliabs.peaks (4.53, 2.72, 40.83 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 13 + HB3 ASP 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 14 + HB3 ASP 13 OK 26 98 45 59 4.5-6.1 ~117=30, 3.0/122=20...(5) HA GLU 28 - HB3 ASP 13 far 0 78 0 - 6.1-23.1 HA PRO 98 - HB3 ASP 13 far 0 81 0 - 7.5-15.1 Violated in 0 structures by 0.00 A. Peak 120 from aliabs.peaks (2.50, 2.72, 40.83 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 13 + HB3 ASP 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 65 - HB3 ASP 13 far 0 73 0 - 8.2-19.2 Violated in 0 structures by 0.00 A. Peak 121 from aliabs.peaks (2.72, 2.72, 40.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 13 + HB3 ASP 13 OK 100 100 - 100 Peak 124 from aliabs.peaks (4.52, 4.52, 55.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 14 + HA HIS 14 OK 100 100 - 100 Peak 125 from aliabs.peaks (2.98, 4.52, 55.94 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.2-3.0 130=100, 1.8/136=61...(9) HB3 TYR 27 - HA HIS 14 far 0 100 0 - 6.5-18.6 Violated in 17 structures by 0.23 A. Peak 126 from aliabs.peaks (2.92, 4.52, 55.94 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 2.4-3.0 136=100, 1.8/130=73...(9) HE2 LYS 61 - HA HIS 14 far 5 99 5 - 3.7-11.2 HE3 LYS 61 - HA HIS 14 far 5 97 5 - 4.2-12.4 Violated in 18 structures by 0.12 A. Peak 127 from aliabs.peaks (6.87, 4.52, 55.94 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.94: * HD2 HIS 14 + HA HIS 14 OK 94 100 100 94 2.4-3.9 133/125=63, 5501=61, 139/136=60 HZ PHE 23 - HA HIS 14 far 0 100 0 - 6.9-24.9 Violated in 19 structures by 0.27 A. Peak 130 from aliabs.peaks (4.52, 2.98, 30.44 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.2-3.0 125=100, 126/1.8=61...(9) HA ASP 13 - HB2 HIS 14 far 0 98 0 - 4.2-6.4 Violated in 17 structures by 0.23 A. Peak 131 from aliabs.peaks (2.98, 2.98, 30.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB2 HIS 14 OK 100 100 - 100 Peak 132 from aliabs.peaks (2.92, 2.98, 30.44 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 61 - HB2 HIS 14 far 5 99 5 - 3.7-12.4 HE3 LYS 61 - HB2 HIS 14 far 0 97 0 - 4.5-13.6 HE3 LYS 93 - HB2 HIS 14 far 0 87 0 - 8.7-24.1 HE2 LYS 93 - HB2 HIS 14 far 0 63 0 - 9.1-25.6 HB3 PHE 67 - HB2 HIS 14 far 0 57 0 - 9.4-22.7 HB2 TYR 115 - HB2 HIS 14 far 0 60 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 133 from aliabs.peaks (6.87, 2.98, 30.44 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.94: * HD2 HIS 14 + HB2 HIS 14 OK 94 100 100 94 2.7-4.0 133=74, 139/1.8=58, 127/125=48 HZ PHE 23 - HB2 HIS 14 far 0 100 0 - 4.5-26.7 Violated in 6 structures by 0.16 A. Peak 136 from aliabs.peaks (4.52, 2.92, 30.44 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.4-3.0 126=100, 125/1.8=66...(9) HA ASP 13 - HB3 HIS 14 far 10 98 10 - 3.8-6.6 Violated in 18 structures by 0.29 A. Peak 137 from aliabs.peaks (2.98, 2.92, 30.44 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 27 - HB3 HIS 14 far 0 100 0 - 6.0-20.3 HB3 PHE 67 - HB3 HIS 14 far 0 78 0 - 8.8-22.9 HE2 LYS 93 - HB3 HIS 14 far 0 73 0 - 9.1-24.9 Violated in 0 structures by 0.00 A. Peak 138 from aliabs.peaks (2.92, 2.92, 30.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB3 HIS 14 OK 100 100 - 100 Peak 139 from aliabs.peaks (6.87, 2.92, 30.44 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HD2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 2.8-4.0 139=100, 133/1.8=78, 127/126=59 HZ PHE 23 - HB3 HIS 14 far 0 100 0 - 5.0-25.3 Violated in 18 structures by 0.60 A. Peak 142 from aliabs.peaks (3.74, 3.74, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 15 + HA2 GLY 15 OK 100 100 - 100 HA3 GLY 15 + HA3 GLY 15 OK 90 90 - 100 Peak 143 from aliabs.peaks (3.75, 3.74, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 15 + HA2 GLY 15 OK 98 98 - 100 HA3 GLY 15 + HA3 GLY 15 OK 94 94 - 100 Reference assignment not found: HA3 GLY 15 - HA2 GLY 15 Peak 146 from aliabs.peaks (3.74, 3.75, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 15 + HA3 GLY 15 OK 98 98 - 100 HA2 GLY 15 + HA2 GLY 15 OK 94 94 - 100 Reference assignment not found: HA2 GLY 15 - HA3 GLY 15 Peak 147 from aliabs.peaks (3.75, 3.75, 45.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 15 + HA3 GLY 15 OK 100 100 - 100 HA2 GLY 15 + HA2 GLY 15 OK 90 90 - 100 Peak 150 from aliabs.peaks (4.66, 4.66, 53.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 16 + HA ASP 16 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 50 50 - 100 Peak 151 from aliabs.peaks (2.60, 4.66, 53.91 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HA ASP 16 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 152 from aliabs.peaks (2.74, 4.66, 53.91 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASP 16 + HA ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 76 - HA LEU 87 poor 13 57 55 42 3.8-7.0 8894/4.0=14...(7) HE3 LYS 76 - HA LEU 87 poor 11 50 50 42 4.0-8.1 8894/4.0=14...(7) HB3 ASP 13 - HA ASP 16 far 0 78 0 - 5.2-11.4 HB2 ASN 54 - HA ASP 16 far 0 100 0 - 6.6-21.8 HB2 ASN 96 - HA ASP 16 far 0 100 0 - 8.0-19.1 HB2 ASN 84 - HA LEU 87 far 0 49 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 155 from aliabs.peaks (4.66, 2.60, 40.84 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLN 62 - HB2 ASP 16 far 4 89 5 - 4.4-11.5 HA MET 11 - HB2 ASP 16 far 0 85 0 - 8.0-16.4 Violated in 0 structures by 0.00 A. Peak 156 from aliabs.peaks (2.60, 2.60, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB2 ASP 16 OK 100 100 - 100 Peak 157 from aliabs.peaks (2.74, 2.60, 40.84 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 16 + HB2 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB2 ASP 16 far 4 78 5 - 4.3-12.3 HB2 ASN 54 - HB2 ASP 16 far 0 100 0 - 6.7-21.7 HB2 ASN 96 - HB2 ASP 16 far 0 100 0 - 9.1-18.5 Violated in 0 structures by 0.00 A. Peak 160 from aliabs.peaks (4.66, 2.74, 40.84 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 16 + HB3 ASP 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 62 - HB3 ASP 16 far 13 89 15 - 5.1-11.3 HA ASN 139 - HB3 ASP 137 far 0 49 0 - 7.4-8.3 HA MET 11 - HB3 ASP 16 far 0 85 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 161 from aliabs.peaks (2.60, 2.74, 40.84 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 16 + HB3 ASP 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 162 from aliabs.peaks (2.74, 2.74, 40.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 16 + HB3 ASP 16 OK 100 100 - 100 HB3 ASP 137 + HB3 ASP 137 OK 43 43 - 100 Peak 165 from aliabs.peaks (4.86, 4.86, 55.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 17 + HA TRP 17 OK 100 100 - 100 Peak 166 from aliabs.peaks (3.16, 4.86, 55.44 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HA TRP 17 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 167 from aliabs.peaks (3.29, 4.86, 55.44 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HA TRP 17 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 176 from aliabs.peaks (3.16, 3.16, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 17 + HB2 TRP 17 OK 100 100 - 100 Peak 187 from aliabs.peaks (3.29, 3.29, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 17 + HB3 TRP 17 OK 100 100 - 100 Peak 194 from aliabs.peaks (1.18, 1.18, 21.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 18 + QG2 THR 18 OK 100 100 - 100 Peak 195 from aliabs.peaks (4.06, 4.06, 58.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 25 + HA GLN 25 OK 100 100 - 100 HA GLU 90 + HA GLU 90 OK 41 41 - 100 Peak 196 from aliabs.peaks (2.18, 4.06, 58.58 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 29 + HA GLN 25 OK 23 83 30 94 1.3-7.3 2.1/10940=24...(27) HG2 GLU 75 - HA GLU 90 far 0 32 0 - 6.8-11.5 HB3 PRO 57 - HA GLN 25 far 0 92 0 - 7.9-16.1 HB3 LYS 86 - HA GLU 90 far 0 53 0 - 9.4-11.3 HG2 GLU 81 - HA GLU 90 far 0 35 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 197 from aliabs.peaks (2.10, 4.06, 58.58 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 26 + HA GLN 25 OK 23 85 30 89 4.4-6.5 3.1/276=21, 1.8/252=15...(33) HB3 LYS 36 - HA GLN 25 far 0 100 0 - 7.0-13.5 HB2 GLU 75 - HA GLU 90 far 0 27 0 - 8.8-12.8 HG2 GLN 111 - HA GLN 25 far 0 65 0 - 9.3-15.8 HB VAL 73 - HA GLU 90 far 0 41 0 - 9.3-12.2 HG2 PRO 33 - HA GLN 25 far 0 100 0 - 9.5-17.7 HB3 LYS 61 - HA GLN 25 far 0 90 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 198 from aliabs.peaks (2.37, 4.06, 58.58 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-4.2 3.9=100 HG3 GLN 25 + HA GLN 25 OK 60 60 100 100 2.3-4.2 3.9=100 HG2 MET 59 - HA GLN 25 far 3 68 5 - 5.5-13.4 HG3 MET 59 - HA GLN 25 far 0 60 0 - 5.7-13.0 HB2 PRO 98 - HA GLN 25 far 0 71 0 - 6.2-17.0 HB2 PRO 98 - HA GLU 90 far 0 33 0 - 6.7-14.3 HG3 MET 11 - HA GLU 90 far 0 57 0 - 8.6-25.8 HG2 MET 59 - HA GLU 90 far 0 32 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 199 from aliabs.peaks (2.40, 4.06, 58.58 ppm; 4.19 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.3-4.2 3.9=100 HG2 GLN 25 + HA GLN 25 OK 60 60 100 100 2.4-4.2 3.9=100 HG2 MET 59 - HA GLN 25 far 5 100 5 - 5.5-13.4 HG3 MET 59 - HA GLN 25 far 0 100 0 - 5.7-13.0 HB ILE 91 - HA GLU 90 far 0 56 0 - 5.8-6.3 HG3 MET 11 - HA GLU 90 far 0 29 0 - 8.6-25.8 HG2 MET 59 - HA GLU 90 far 0 57 0 - 9.1-13.7 HB ILE 91 - HA GLN 25 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 200 from aliabs.peaks (7.00, 4.06, 58.58 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 1.7-5.4 5.5=100 HZ PHE 67 - HA GLN 25 poor 19 93 20 - 6.3-15.2 HH2 TRP 17 - HA GLN 25 far 15 100 15 - 7.0-19.8 QE PHE 43 - HA GLN 25 far 14 93 15 - 6.8-11.6 QD PHE 38 - HA GLN 25 far 11 71 15 - 5.9-14.1 Violated in 0 structures by 0.00 A. Peak 203 from aliabs.peaks (4.06, 2.18, 28.45 ppm; 4.81 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 26 + HB2 GLN 25 OK 99 100 100 99 4.4-6.2 227/2.9=36, 219/2.9=36...(35) HA LYS 24 + HB2 GLN 25 OK 54 100 65 83 4.7-6.5 11347/4.6=43, 211/1.8=23...(17) HD2 PRO 33 - HB2 GLN 25 far 5 100 5 - 6.1-15.8 HA LYS 34 - HB2 GLN 25 far 0 89 0 - 8.0-15.5 HA GLU 81 - HB3 LYS 86 far 0 52 0 - 9.1-10.3 HA GLU 90 - HB3 LYS 86 far 0 71 0 - 9.4-11.3 HB THR 107 - HB2 GLN 25 far 0 60 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 204 from aliabs.peaks (2.18, 2.18, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 25 + HB2 GLN 25 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 88 88 - 100 Peak 205 from aliabs.peaks (2.10, 2.18, 28.45 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 26 - HB2 GLN 25 far 0 85 0 - 5.4-7.5 HB3 LYS 36 - HB2 GLN 25 far 0 100 0 - 5.9-15.5 HG2 PRO 33 - HB2 GLN 25 far 0 100 0 - 8.2-17.3 HG3 PRO 33 - HB2 GLN 25 far 0 96 0 - 8.2-17.8 HG2 GLN 111 - HB2 GLN 25 far 0 65 0 - 8.4-18.0 HB3 LYS 61 - HB2 GLN 25 far 0 90 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 206 from aliabs.peaks (2.37, 2.18, 28.45 ppm; 5.50 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 HG3 MET 59 - HB2 GLN 25 far 6 60 10 - 5.6-15.2 HB2 PRO 98 - HB2 GLN 25 far 4 71 5 - 6.5-19.7 HG2 MET 59 - HB2 GLN 25 far 3 68 5 - 5.9-15.6 HG3 MET 11 - HB2 GLN 25 far 0 100 0 - 9.9-23.3 Violated in 0 structures by 0.00 A. Peak 207 from aliabs.peaks (2.40, 2.18, 28.45 ppm; 5.01 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 HG3 MET 59 - HB2 GLN 25 far 5 100 5 - 5.6-15.2 HG2 MET 59 - HB2 GLN 25 far 5 100 5 - 5.9-15.6 HB ILE 91 - HB3 LYS 86 far 0 91 0 - 8.9-10.8 QE MET 46 - HB2 GLN 25 far 0 81 0 - 9.5-17.1 HG3 MET 11 - HB2 GLN 25 far 0 63 0 - 9.9-23.3 Violated in 0 structures by 0.00 A. Peak 211 from aliabs.peaks (4.06, 2.10, 28.45 ppm; 4.48 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 26 + HB3 GLN 25 OK 68 100 70 98 4.3-6.2 10917/1.8=34, 219/2.9=32...(31) HA LYS 24 + HB3 GLN 25 OK 62 100 80 78 4.7-6.4 11347/4.6=37, 203/1.8=15...(16) HD2 PRO 33 - HB3 GLN 25 far 5 100 5 - 5.7-15.1 HA LEU 132 - HG2 PRO 118 far 3 54 5 - 5.1-11.5 HA LYS 34 - HB3 GLN 25 far 0 89 0 - 8.8-16.1 HA LYS 123 - HG2 PRO 118 far 0 41 0 - 9.2-12.5 HB THR 107 - HB3 GLN 25 far 0 60 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 212 from aliabs.peaks (2.18, 2.10, 28.45 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 129 - HG2 PRO 118 poor 18 73 25 - 2.4-7.8 HG LEU 29 - HB3 GLN 25 far 12 83 15 - 3.5-8.6 HB2 MET 46 - HG2 PRO 118 far 6 59 10 - 4.2-9.6 HB3 PRO 57 - HB3 GLN 25 far 0 92 0 - 5.9-18.4 HB2 MET 113 - HG2 PRO 118 far 0 62 0 - 6.2-10.3 Violated in 0 structures by 0.00 A. Peak 213 from aliabs.peaks (2.10, 2.10, 28.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 25 + HB3 GLN 25 OK 100 100 - 100 HG2 PRO 118 + HG2 PRO 118 OK 71 71 - 100 Peak 214 from aliabs.peaks (2.37, 2.10, 28.45 ppm; 5.08 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 HG2 MET 59 - HB3 GLN 25 far 3 68 5 - 5.9-16.1 HG3 MET 59 - HB3 GLN 25 far 3 60 5 - 5.2-15.7 HE2 LYS 123 - HG2 PRO 118 far 3 50 5 - 5.4-13.9 HG2 MET 46 - HG2 PRO 118 far 2 39 5 - 6.0-11.3 HB2 PRO 98 - HB3 GLN 25 far 0 71 0 - 8.0-19.4 HB2 GLN 47 - HG2 PRO 118 far 0 63 0 - 8.3-14.2 HG3 MET 11 - HB3 GLN 25 far 0 100 0 - 9.8-23.5 Violated in 0 structures by 0.00 A. Peak 215 from aliabs.peaks (2.40, 2.10, 28.45 ppm; 4.85 A): 3 out of 13 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 63 63 100 100 2.3-3.0 2.3=100 HG2 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.2-3.0 2.9=100 QE MET 46 - HG2 PRO 118 poor 20 52 55 69 3.0-9.1 10485/2.3=23...(13) HG3 GLN 133 - HG2 PRO 118 far 8 56 15 - 4.1-11.8 HG2 GLN 133 - HG2 PRO 118 far 8 54 15 - 4.4-11.1 HG3 MET 59 - HB3 GLN 25 far 5 100 5 - 5.2-15.7 HG2 MET 59 - HB3 GLN 25 far 5 100 5 - 5.9-16.1 HG2 MET 46 - HG2 PRO 118 far 4 73 5 - 6.0-11.3 HG3 GLN 47 - HG2 PRO 118 far 0 46 0 - 9.2-14.0 HG2 GLN 47 - HG2 PRO 118 far 0 46 0 - 9.2-14.6 HG3 MET 11 - HB3 GLN 25 far 0 63 0 - 9.8-23.5 QE MET 46 - HB3 GLN 25 far 0 81 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 219 from aliabs.peaks (4.06, 2.37, 33.42 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.4-4.2 3.9=100 HA LEU 26 + HG2 GLN 25 OK 83 100 85 98 2.9-6.4 9775/1.8=28...(32) HA LYS 24 - HG2 GLN 25 far 15 100 15 - 4.6-7.3 HD2 PRO 33 - HG2 GLN 25 far 0 100 0 - 7.3-16.2 HA LYS 34 - HG2 GLN 25 far 0 89 0 - 7.9-14.9 Violated in 1 structures by 0.00 A. Peak 220 from aliabs.peaks (2.18, 2.37, 33.42 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 29 + HG2 GLN 25 OK 45 83 55 99 3.5-7.8 2.1/10532=52...(34) HB3 PRO 57 - HG2 GLN 25 far 0 92 0 - 7.5-16.1 Violated in 0 structures by 0.00 A. Peak 221 from aliabs.peaks (2.10, 2.37, 33.42 ppm; 4.15 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 26 + HG2 GLN 25 OK 40 85 50 94 3.3-7.8 3.0/219=28, ~227=19...(35) HB3 LYS 36 - HG2 GLN 25 far 10 100 10 - 4.1-15.9 HG2 PRO 33 - HG2 GLN 25 far 0 100 0 - 7.5-17.4 HG3 PRO 33 - HG2 GLN 25 far 0 96 0 - 8.5-18.2 HG2 GLN 111 - HG2 GLN 25 far 0 65 0 - 9.0-16.2 HB VAL 53 - HG2 GLN 25 far 0 60 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 222 from aliabs.peaks (2.37, 2.37, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 25 + HG2 GLN 25 OK 100 100 - 100 Peak 223 from aliabs.peaks (2.40, 2.37, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG2 GLN 25 + HG2 GLN 25 OK 60 60 - 100 Reference assignment not found: HG3 GLN 25 - HG2 GLN 25 Peak 227 from aliabs.peaks (4.06, 2.40, 33.42 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-4.2 3.9=100 HA LEU 26 + HG3 GLN 25 OK 98 100 100 99 2.9-5.6 9775=36, 10917/2.9=28...(33) HA LYS 24 - HG3 GLN 25 poor 20 100 20 - 3.4-7.6 HA LEU 132 - HG3 GLN 133 far 4 38 10 - 5.3-7.1 HD2 PRO 33 - HG3 GLN 25 far 0 100 0 - 6.2-17.0 HA LYS 34 - HG3 GLN 25 far 0 89 0 - 6.5-15.8 Violated in 0 structures by 0.00 A. Peak 228 from aliabs.peaks (2.18, 2.40, 33.42 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 29 + HG3 GLN 25 OK 70 83 85 100 2.3-9.1 ~8073=82, ~9778=70...(36) HB2 MET 113 - HG3 GLN 133 poor 18 45 85 47 3.9-9.8 3688/4.0=28...(4) HB3 PRO 57 - HG3 GLN 25 far 9 92 10 - 7.8-17.6 HG2 PRO 129 - HG3 GLN 133 far 3 54 5 - 7.9-12.7 HB2 MET 46 - HG3 GLN 133 far 0 42 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 229 from aliabs.peaks (2.10, 2.40, 33.42 ppm; 6.49 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 26 + HG3 GLN 25 OK 85 85 100 100 3.6-7.0 3.0/227=48, ~219=39...(35) HG2 PRO 118 - HG3 GLN 133 poor 18 52 35 - 4.1-11.8 HB2 PRO 129 - HG3 GLN 133 poor 16 47 35 - 5.3-10.8 HD2 ARG 49 - HG3 GLN 133 poor 10 41 25 - 6.4-14.4 HB3 LYS 36 - HG3 GLN 25 far 10 100 10 - 3.8-14.2 HG3 PRO 33 - HG3 GLN 25 far 5 96 5 - 7.5-18.8 HB2 GLU 131 - HG3 GLN 133 far 5 46 10 - 7.4-9.9 HG2 PRO 33 - HG3 GLN 25 far 0 100 0 - 8.1-18.2 HG2 GLN 111 - HG3 GLN 25 far 0 65 0 - 8.8-17.6 HB VAL 53 - HG3 GLN 25 far 0 60 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 230 from aliabs.peaks (2.37, 2.40, 33.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HG3 GLN 25 + HG3 GLN 25 OK 60 60 - 100 Reference assignment not found: HG2 GLN 25 - HG3 GLN 25 Peak 231 from aliabs.peaks (2.40, 2.40, 33.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 25 + HG3 GLN 25 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 40 40 - 100 Peak 236 from aliabs.peaks (4.06, 4.06, 57.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HA LEU 26 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 78 78 - 100 HA LEU 132 + HA LEU 132 OK 47 47 - 100 Peak 237 from aliabs.peaks (2.08, 4.06, 57.28 ppm; 4.55 A): 8 out of 19 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 35 + HA LYS 34 OK 78 79 100 99 4.6-5.0 ~6174=44, ~6172=44...(27) HA ARG 35 + HA LEU 26 OK 70 97 75 97 2.0-10.4 3.9/10544=37, 253/3.0=31...(28) HG2 PRO 33 + HA LYS 34 OK 69 69 100 100 4.0-5.9 ~6158=45, ~433=43...(41) HB3 GLN 25 + HA LEU 26 OK 59 85 70 98 4.3-6.2 1.8/10917=35, 2.9/227=33...(31) HB2 GLU 131 + HA LEU 132 OK 54 55 100 99 3.9-5.6 8752/8748=74...(15) HG3 PRO 33 + HA LYS 34 OK 50 83 60 100 4.3-6.3 ~6158=45, ~433=43...(42) HB2 LEU 26 + HA LYS 34 OK 26 86 35 86 4.6-15.2 3.2/240=21, 246/4.0=17...(18) HG2 PRO 33 - HA LEU 26 far 9 87 10 - 5.1-15.7 HB3 LYS 36 - HA LEU 26 far 8 83 10 - 5.6-11.8 HG3 PRO 33 - HA LEU 26 far 5 99 5 - 5.7-16.3 HB3 LYS 36 - HA LYS 34 far 3 65 5 - 5.8-8.0 HG2 PRO 118 - HA LEU 132 far 2 31 5 - 5.1-11.5 HB2 PRO 129 - HA LEU 132 far 0 54 0 - 7.1-8.8 HB3 GLN 62 - HA LEU 26 far 0 83 0 - 8.1-14.3 HB3 GLN 25 - HA LYS 34 far 0 67 0 - 8.8-16.1 HG2 GLU 122 - HA LYS 34 far 0 78 0 - 9.0-25.9 HD2 ARG 49 - HA LEU 132 far 0 56 0 - 9.3-14.5 HG2 GLU 122 - HA LEU 132 far 0 50 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 238 from aliabs.peaks (1.65, 4.06, 57.28 ppm; 4.04 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 34 + HA LYS 34 OK 69 69 100 100 3.4-4.2 4.0=100 HB3 LEU 26 - HA LYS 34 poor 18 86 25 84 4.7-15.0 6179/3.6=20, 3.2/268=18...(24) HG3 LYS 34 - HA LEU 26 poor 16 87 25 74 2.8-13.4 246/3.0=15, 270/4.0=13...(25) HB2 MET 68 - HA LEU 26 poor 11 71 40 40 3.6-8.3 10842/10851=14...(7) HB2 LEU 95 - HA LEU 26 far 8 85 10 - 4.3-12.4 HG13 ILE 136 - HA LEU 132 far 6 40 15 - 4.3-6.7 HD2 LYS 24 - HA LEU 26 far 0 87 0 - 5.9-9.7 HB VAL 71 - HA LEU 26 far 0 85 0 - 6.6-10.0 HB3 LEU 64 - HA LEU 26 far 0 87 0 - 7.4-13.0 HB VAL 71 - HA LYS 34 far 0 67 0 - 8.0-16.1 HG2 ARG 124 - HA LYS 34 far 0 82 0 - 8.5-21.6 HB2 PRO 57 - HA LEU 26 far 0 97 0 - 8.5-15.5 HG2 ARG 140 - HA LEU 132 far 0 53 0 - 8.7-10.9 HG2 ARG 124 - HA LEU 132 far 0 53 0 - 9.1-13.9 HB2 MET 68 - HA LYS 34 far 0 54 0 - 9.3-13.9 HD3 LYS 93 - HA LEU 26 far 0 87 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 239 from aliabs.peaks (1.69, 4.06, 57.28 ppm; 4.62 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 3.1-4.2 4.3=100 HB2 MET 68 + HA LEU 26 OK 29 87 65 51 3.6-8.3 10842/10851=17...(8) HG13 ILE 136 + HA LEU 132 OK 27 36 75 99 4.3-6.7 ~10340=50, ~10467=49...(14) HB2 LEU 95 - HA LEU 26 poor 18 73 25 - 4.3-12.4 HG LEU 26 - HA LYS 34 poor 18 86 25 84 5.0-13.4 2.1/240=26, ~10584=19...(19) HB3 LEU 95 - HA LEU 26 far 5 95 5 - 5.9-12.1 HB VAL 71 - HA LEU 26 far 0 73 0 - 6.6-10.0 HB VAL 71 - HA LYS 34 far 0 56 0 - 8.0-16.1 HG LEU 97 - HA LEU 26 far 0 99 0 - 8.9-16.9 HB2 MET 68 - HA LYS 34 far 0 69 0 - 9.3-13.9 HD3 LYS 93 - HA LEU 26 far 0 71 0 - 9.9-15.5 HD2 LYS 86 - HA LEU 132 far 0 51 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 240 from aliabs.peaks (1.20, 4.06, 57.28 ppm; 4.12 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 26 + HA LEU 26 OK 100 100 100 100 2.1-4.1 4.0=100 QD1 LEU 26 + HA LYS 34 OK 44 86 60 86 3.6-10.4 268=27, 10584/3.0=23...(23) HG12 ILE 56 - HA LEU 26 far 10 97 10 - 5.2-10.6 HG13 ILE 56 - HA LEU 26 far 5 100 5 - 5.0-11.1 HD3 LYS 123 - HA LYS 34 far 2 45 5 - 5.6-21.8 QD1 LEU 69 - HA LEU 26 far 0 89 0 - 5.8-10.9 QG2 THR 18 - HA LEU 26 far 0 95 0 - 6.0-19.6 QG2 THR 107 - HA LEU 26 far 0 87 0 - 8.5-14.1 QD1 LEU 69 - HA LEU 132 far 0 44 0 - 8.5-12.6 HG13 ILE 56 - HA LYS 34 far 0 85 0 - 8.6-15.9 HB3 LEU 108 - HA LEU 26 far 0 100 0 - 8.9-16.2 QD1 LEU 69 - HA LYS 34 far 0 70 0 - 9.3-15.4 HB2 LEU 72 - HA LEU 26 far 0 92 0 - 9.4-12.8 HG12 ILE 56 - HA LYS 34 far 0 81 0 - 9.6-16.2 Violated in 1 structures by 0.00 A. Peak 241 from aliabs.peaks (1.08, 4.06, 57.28 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.7-4.1 3.8=100 HG2 ARG 35 + HA LEU 26 OK 51 60 90 95 2.2-10.9 1.8/10544=49, 276=22...(27) HG2 ARG 35 - HA LYS 34 poor 9 45 20 - 4.8-7.8 QD2 LEU 26 - HA LYS 34 far 0 86 0 - 6.0-12.7 Violated in 0 structures by 0.00 A. Peak 244 from aliabs.peaks (4.06, 2.08, 41.95 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLN 25 + HB2 LEU 26 OK 100 100 100 100 4.4-6.5 276/3.1=43, 202/4.6=41...(36) HA LYS 24 + HB2 LEU 26 OK 74 97 85 90 4.2-8.8 11347/3.9=71...(10) HA LYS 34 + HB2 LEU 26 OK 65 96 70 97 4.6-15.2 ~10584=33, ~10919=31...(19) HD2 PRO 33 + HB2 LEU 26 OK 28 98 55 51 4.4-15.9 4.8/8088=15, 4.8/9784=11...(11) Violated in 0 structures by 0.00 A. Peak 245 from aliabs.peaks (2.08, 2.08, 41.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 26 + HB2 LEU 26 OK 100 100 - 100 Peak 246 from aliabs.peaks (1.65, 2.08, 41.95 ppm; 4.66 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 34 + HB2 LEU 26 OK 44 87 55 93 3.8-15.2 270/3.2=21, ~10584=16...(29) HB2 MET 68 - HB2 LEU 26 poor 16 71 40 57 1.7-9.3 ~11628=10, 278/3.1=9...(15) HB2 LEU 95 - HB2 LEU 26 far 8 85 10 - 5.0-13.6 HB VAL 71 - HB2 LEU 26 far 8 85 10 - 5.2-11.3 HB3 LEU 64 - HB2 LEU 26 far 0 87 0 - 6.7-12.7 HD2 LYS 24 - HB2 LEU 26 far 0 87 0 - 6.8-11.5 HB2 PRO 57 - HB2 LEU 26 far 0 97 0 - 7.3-14.6 HG2 ARG 124 - HB2 LEU 26 far 0 99 0 - 8.2-17.3 Violated in 0 structures by 0.00 A. Peak 247 from aliabs.peaks (1.69, 2.08, 41.95 ppm; 5.49 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 68 + HB2 LEU 26 OK 41 87 65 72 1.7-9.3 ~11628=14, 239/3.0=14...(15) HB3 LEU 95 - HB2 LEU 26 poor 19 95 20 - 5.1-12.6 HB VAL 71 - HB2 LEU 26 lone 2 73 30 8 5.2-11.3 ~10547=4, 8262/3.2=2 HB2 LEU 95 - HB2 LEU 26 lone 1 73 30 6 5.0-13.6 9893/248=2, ~9063=2, 1977/462=1 HG LEU 97 - HB2 LEU 26 far 0 99 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 248 from aliabs.peaks (1.20, 2.08, 41.95 ppm; 5.02 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 1.9-3.0 3.2=100 HG12 ILE 56 + HB2 LEU 26 OK 24 97 25 100 3.6-9.9 ~10595=56, ~10597=53...(38) HG13 ILE 56 - HB2 LEU 26 poor 20 100 20 - 3.9-10.5 QG2 THR 18 - HB2 LEU 26 far 9 95 10 - 5.7-20.1 QD1 LEU 69 - HB2 LEU 26 poor 6 89 25 25 5.7-10.2 ~2025=5, ~2033=5...(7) HB2 LEU 72 - HB2 LEU 26 far 0 92 0 - 7.5-13.7 QG2 THR 107 - HB2 LEU 26 far 0 87 0 - 8.0-14.0 HB3 LEU 108 - HB2 LEU 26 far 0 100 0 - 9.0-16.9 Violated in 0 structures by 0.00 A. Peak 249 from aliabs.peaks (1.08, 2.08, 41.95 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.1-3.2 3.1=100 HG2 ARG 35 + HB2 LEU 26 OK 48 60 80 99 2.6-12.8 ~10544=32, 257/1.8=30...(35) HG13 ILE 91 - HB2 LEU 26 far 0 81 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 252 from aliabs.peaks (4.06, 1.65, 41.95 ppm; 4.74 A): 4 out of 12 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 25 + HB3 LEU 26 OK 93 100 95 98 4.4-6.6 3.6/6082=47, 276/3.1=34...(29) HA LYS 34 + HB3 LEU 26 OK 48 96 55 91 4.7-15.0 3.6/6179=27, 240/3.2=23...(25) HA LYS 24 + HB3 LEU 26 OK 24 97 35 72 4.4-8.6 11347/3.9=47...(11) HA GLN 25 - HB3 LEU 64 poor 17 55 30 - 5.3-11.8 HA GLN 25 - HB2 LEU 95 poor 15 50 30 - 3.9-12.1 HD2 PRO 33 - HB3 LEU 26 far 15 98 15 - 5.1-15.6 HA LEU 26 - HB2 LEU 95 poor 13 51 25 - 4.3-12.4 HA LYS 24 - HB2 LEU 95 poor 9 47 20 - 3.8-13.8 HA LYS 24 - HB3 LEU 64 far 3 52 5 - 4.9-13.6 HA GLU 90 - HB2 LEU 95 far 0 42 0 - 6.8-10.9 HA LEU 26 - HB3 LEU 64 far 0 56 0 - 7.4-13.0 Violated in 0 structures by 0.00 A. Peak 253 from aliabs.peaks (2.08, 1.65, 41.95 ppm; 4.67 A): 3 out of 18 assignments used, quality = 1.00: * HB2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB3 LEU 26 OK 86 97 90 99 1.5-12.2 8100/10905=32...(36) HB3 GLN 25 + HB3 LEU 26 OK 50 85 60 99 3.8-7.9 4.6/6082=36, 2.9/252=22...(35) HG3 PRO 98 - HB3 LEU 64 poor 15 34 45 - 4.2-8.8 HB3 GLN 62 - HB3 LEU 64 poor 14 40 35 - 4.9-8.2 HB3 GLN 25 - HB2 LEU 95 poor 9 37 25 - 3.7-14.0 HG2 PRO 33 - HB3 LEU 26 far 9 87 10 - 5.3-17.0 HB2 LEU 26 - HB2 LEU 95 far 5 51 10 - 5.0-13.6 HB3 LYS 36 - HB3 LEU 26 far 4 83 5 - 3.3-10.4 HB3 GLN 25 - HB3 LEU 64 far 4 42 10 - 5.4-14.5 HB3 GLN 62 - HB2 LEU 95 far 2 36 5 - 5.4-12.4 HG3 PRO 98 - HB2 LEU 95 far 0 31 0 - 6.4-12.7 HG3 PRO 33 - HB3 LEU 26 far 0 99 0 - 6.5-17.5 HB2 LEU 26 - HB3 LEU 64 far 0 56 0 - 6.7-12.7 HB3 GLN 62 - HB3 LEU 26 far 0 83 0 - 8.3-15.2 HB3 LYS 61 - HB3 LEU 64 far 0 56 0 - 9.2-12.1 HA ARG 35 - HB2 LEU 95 far 0 46 0 - 9.6-14.4 HB3 LYS 61 - HB2 LEU 95 far 0 51 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 254 from aliabs.peaks (1.65, 1.65, 41.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 26 + HB3 LEU 26 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 43 43 - 100 HB2 LEU 95 + HB2 LEU 95 OK 37 37 - 100 Peak 255 from aliabs.peaks (1.69, 1.65, 41.95 ppm; 3.94 A): 4 out of 21 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 95 + HB2 LEU 95 OK 44 44 100 100 1.8-1.8 1.8=100 HG LEU 97 + HB3 LEU 64 OK 41 55 75 99 2.0-10.6 262=35, 3214/3.2=28...(55) HB2 MET 68 + HB2 LEU 95 OK 34 39 90 99 2.2-9.5 8430/3.1=26, 3121/3.0=26...(37) HB3 LEU 95 - HB3 LEU 64 poor 20 49 40 - 3.2-8.9 HB2 MET 68 - HB3 LEU 26 poor 17 87 20 - 3.2-9.8 HB2 LEU 95 - HB3 LEU 64 poor 12 34 35 - 3.9-8.9 HG LEU 97 - HB2 LEU 95 far 7 50 15 - 4.7-10.4 HB3 LEU 95 - HB3 LEU 26 far 5 95 5 - 4.3-13.2 HB VAL 71 - HB2 LEU 95 far 5 31 15 - 5.0-10.4 HB VAL 71 - HB3 LEU 26 far 0 73 0 - 5.5-12.1 HB2 LEU 95 - HB3 LEU 26 far 0 73 0 - 5.6-13.7 HG LEU 26 - HB2 LEU 95 far 0 51 0 - 6.3-12.9 HG LEU 26 - HB3 LEU 64 far 0 56 0 - 6.3-11.6 HD3 LYS 93 - HB2 LEU 95 far 0 30 0 - 6.6-10.1 HB2 MET 68 - HB3 LEU 64 far 0 43 0 - 6.7-9.1 HD2 LYS 93 - HB2 LEU 95 far 0 40 0 - 7.0-11.1 HD3 LYS 93 - HB3 LEU 64 far 0 33 0 - 7.1-14.5 HD2 LYS 93 - HB3 LEU 64 far 0 44 0 - 8.8-13.8 HG13 ILE 136 - HB2 LEU 95 far 0 32 0 - 9.3-19.4 HD2 LYS 93 - HB3 LEU 26 far 0 89 0 - 9.6-18.6 Violated in 0 structures by 0.00 A. Peak 256 from aliabs.peaks (1.20, 1.65, 41.95 ppm; 4.45 A): 6 out of 24 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 QG2 THR 107 + HB3 LEU 64 OK 38 43 100 88 2.9-4.8 10916/3.1=30...(27) HB3 LEU 108 + HB3 LEU 64 OK 34 55 65 96 3.2-8.8 ~8369=19, ~11018=19...(32) QD1 LEU 69 + HB2 LEU 95 OK 33 40 85 99 2.0-7.7 9893=41, ~9072=25...(35) HG12 ILE 56 + HB3 LEU 26 OK 29 97 30 100 4.5-11.2 ~10595=44, ~10597=42...(38) QD1 LEU 69 + HB3 LEU 64 OK 26 44 60 98 3.7-7.5 11376/3.1=48, ~8478=46...(23) HB2 LEU 72 - HB2 LEU 95 poor 19 42 45 - 2.1-8.8 HG13 ILE 56 - HB3 LEU 26 far 15 100 15 - 3.3-11.3 HB3 LEU 108 - HB2 LEU 95 poor 13 50 25 - 2.5-12.3 QD1 LEU 26 - HB2 LEU 95 far 8 51 15 - 5.6-10.1 QG2 THR 107 - HB2 LEU 95 far 6 39 15 - 4.0-10.7 QG2 THR 18 - HB3 LEU 26 far 5 95 5 - 4.9-20.9 QD1 LEU 69 - HB3 LEU 26 far 4 89 5 - 5.7-11.1 QD1 LEU 26 - HB3 LEU 64 far 3 56 5 - 4.1-9.8 HG13 ILE 56 - HB3 LEU 64 far 0 56 0 - 6.2-10.6 HG13 ILE 56 - HB2 LEU 95 far 0 51 0 - 7.1-14.3 HG12 ILE 56 - HB3 LEU 64 far 0 52 0 - 7.1-10.2 QG2 THR 18 - HB2 LEU 95 far 0 44 0 - 7.1-23.2 HG12 ILE 56 - HB2 LEU 95 far 0 47 0 - 7.5-14.3 QG2 THR 18 - HB3 LEU 64 far 0 49 0 - 8.5-18.3 HB2 LEU 72 - HB3 LEU 26 far 0 92 0 - 8.6-15.0 HB2 LEU 72 - HB3 LEU 64 far 0 47 0 - 9.3-11.6 QG2 THR 107 - HB3 LEU 26 far 0 87 0 - 9.4-13.9 HB3 LEU 108 - HB3 LEU 26 far 0 100 0 - 9.5-17.1 Violated in 0 structures by 0.00 A. Peak 257 from aliabs.peaks (1.08, 1.65, 41.95 ppm; 3.98 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 35 + HB3 LEU 26 OK 44 60 75 98 1.7-13.2 278=23, ~10544=23...(39) QD2 LEU 26 - HB2 LEU 95 poor 10 51 20 - 3.8-8.9 HG13 ILE 91 - HB2 LEU 95 far 5 35 15 - 5.2-10.8 QD2 LEU 26 - HB3 LEU 64 far 3 56 5 - 4.3-7.9 HG13 ILE 91 - HB3 LEU 64 far 0 39 0 - 9.4-11.7 HG2 ARG 35 - HB2 LEU 95 far 0 24 0 - 9.7-16.3 HG2 ARG 35 - HB3 LEU 64 far 0 27 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 260 from aliabs.peaks (4.06, 1.69, 26.80 ppm; 5.03 A): 3 out of 9 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 3.1-4.2 4.3=100 HA GLN 25 + HG LEU 26 OK 88 100 90 98 3.9-7.1 3.6/6083=50, 276/2.1=41...(23) HA LYS 34 + HG LEU 26 OK 34 96 40 88 5.0-13.4 240/2.1=28, ~10584=23...(19) HA LYS 24 - HG LEU 26 far 15 97 15 - 4.3-9.8 HD2 PRO 33 - HG LEU 26 far 5 98 5 - 5.8-14.7 HA GLN 25 - HG LEU 97 far 4 88 5 - 4.6-13.4 HA LYS 24 - HG LEU 97 far 4 84 5 - 5.5-15.4 HA GLU 90 - HG LEU 97 far 4 78 5 - 5.7-10.8 HA LEU 26 - HG LEU 97 far 0 90 0 - 8.9-16.9 Violated in 0 structures by 0.00 A. Peak 261 from aliabs.peaks (2.08, 1.69, 26.80 ppm; 5.93 A): 5 out of 13 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 35 + HG LEU 26 OK 92 97 95 100 1.7-10.9 8100/8113=63, 269/2.1=40...(28) HB3 GLN 25 + HG LEU 26 OK 76 85 90 100 4.5-8.1 4.6/6083=51...(26) HG3 PRO 98 + HG LEU 97 OK 54 60 90 100 3.4-8.4 ~9123=90, ~8304=79...(45) HB3 GLU 142 + HG3 ARG 141 OK 37 54 70 99 4.7-8.6 7859/7854=81, ~4796=26...(21) HB3 LYS 36 - HG LEU 26 poor 16 83 40 49 2.1-10.0 10971/8043=19...(6) HG2 PRO 33 - HG LEU 26 far 9 87 10 - 6.7-15.9 HB3 GLN 62 - HG LEU 97 lone 5 69 40 18 5.0-12.5 ~8344=9, ~10886=4...(4) HB3 GLN 25 - HG LEU 97 far 4 71 5 - 6.0-16.3 HG3 PRO 33 - HG LEU 26 far 0 99 0 - 8.0-16.5 HB3 GLN 62 - HG LEU 26 far 0 83 0 - 8.3-14.4 HB3 LYS 61 - HG LEU 97 far 0 89 0 - 9.3-13.5 HB2 LEU 26 - HG LEU 97 far 0 90 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 262 from aliabs.peaks (1.65, 1.69, 26.80 ppm; 3.94 A): 2 out of 19 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 64 + HG LEU 97 OK 54 73 75 99 2.0-10.6 255=26, 3.2/3214=25...(55) HB2 MET 68 - HG LEU 26 poor 14 71 20 - 3.6-10.1 HB2 LEU 95 - HG LEU 97 far 11 71 15 - 4.7-10.4 HG3 LYS 34 - HG LEU 26 far 9 87 10 - 5.2-14.0 HD2 LYS 24 - HG LEU 97 far 4 73 5 - 3.1-17.5 HG2 ARG 89 - HG LEU 97 far 4 71 5 - 5.0-10.4 HG3 ARG 144 - HG3 ARG 141 far 2 30 5 - 5.3-11.2 HB2 PRO 57 - HG LEU 97 far 0 83 0 - 5.5-13.1 HG2 ARG 140 - HG3 ARG 141 far 0 62 0 - 5.7-8.9 HB2 LEU 95 - HG LEU 26 far 0 85 0 - 6.3-12.9 HB3 LEU 64 - HG LEU 26 far 0 87 0 - 6.3-11.6 HD2 LYS 24 - HG LEU 26 far 0 87 0 - 6.5-11.9 HD3 LYS 93 - HG LEU 97 far 0 73 0 - 6.5-12.2 HB2 MET 68 - HG LEU 97 far 0 58 0 - 7.2-13.5 HB VAL 71 - HG LEU 26 far 0 85 0 - 7.5-12.4 HB2 PRO 57 - HG LEU 26 far 0 97 0 - 8.2-13.2 HB2 ARG 145 - HG3 ARG 141 far 0 43 0 - 8.3-13.7 HG2 ARG 124 - HG LEU 26 far 0 99 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 263 from aliabs.peaks (1.69, 1.69, 26.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 26 + HG LEU 26 OK 100 100 - 100 HG LEU 97 + HG LEU 97 OK 88 88 - 100 HG3 ARG 141 + HG3 ARG 141 OK 62 62 - 100 Peak 264 from aliabs.peaks (1.20, 1.69, 26.80 ppm; 4.27 A): 5 out of 15 assignments used, quality = 1.00: * QD1 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 + HG LEU 26 OK 53 97 55 100 3.5-9.9 2.1/10597=56, ~10595=53...(36) HG13 ILE 56 + HG LEU 26 OK 50 100 50 100 2.0-10.0 2.1/10597=56, ~10595=53...(35) QG2 THR 107 + HG LEU 97 OK 35 73 75 65 2.4-10.3 9245/10179=14...(17) HB3 LEU 108 + HG LEU 97 OK 30 88 55 61 2.3-9.9 3.0/3211=11, ~3513=8...(19) QD1 LEU 69 - HG LEU 26 far 9 89 10 - 5.4-10.6 QD1 LEU 69 - HG LEU 97 poor 7 74 30 34 4.0-10.5 9074/3162=6...(13) QG2 THR 18 - HG LEU 26 far 5 95 5 - 5.0-20.0 QG2 THR 107 - HG LEU 26 far 0 87 0 - 7.7-13.0 HB2 LEU 72 - HG LEU 97 far 0 78 0 - 8.4-13.0 QD1 LEU 26 - HG LEU 97 far 0 90 0 - 8.5-14.0 HB2 LEU 72 - HG LEU 26 far 0 92 0 - 9.1-15.4 HB3 LEU 108 - HG LEU 26 far 0 100 0 - 9.1-15.6 HG13 ILE 56 - HG LEU 97 far 0 89 0 - 9.1-17.3 QG2 THR 18 - HG LEU 97 far 0 81 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 265 from aliabs.peaks (1.08, 1.69, 26.80 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 35 + HG LEU 26 OK 38 60 65 98 1.8-12.4 ~624=23, 257/3.0=23...(32) QD2 LEU 26 - HG LEU 97 far 0 90 0 - 6.3-13.7 HG13 ILE 91 - HG LEU 97 far 0 66 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 268 from aliabs.peaks (4.06, 1.20, 24.08 ppm; 3.65 A): 3 out of 14 assignments used, quality = 1.00: * HA LEU 26 + QD1 LEU 26 OK 99 100 100 99 2.1-4.1 4.0=77, 8060/8075=32...(27) HA LYS 34 + QD1 LEU 26 OK 41 96 55 78 3.6-10.4 240=27, 3.0/10584=17...(19) HA GLN 25 + QD1 LEU 26 OK 32 100 35 90 2.3-6.6 276/2.1=27, 3.6/6084=26...(23) HA LYS 24 - QD1 LEU 26 far 10 97 10 - 4.4-8.4 HA GLN 25 - QD1 LEU 69 far 3 57 5 - 4.8-10.7 HA LYS 24 - QD1 LEU 69 far 3 53 5 - 5.0-12.6 HD2 PRO 33 - QD1 LEU 26 far 0 98 0 - 5.3-11.7 HA LEU 26 - QD1 LEU 69 far 0 58 0 - 5.8-10.9 HA GLU 90 - QD1 LEU 69 far 0 48 0 - 7.2-10.4 HA LEU 132 - QD1 LEU 69 far 0 48 0 - 8.5-12.6 HD3 PRO 118 - QD1 LEU 69 far 0 31 0 - 8.6-12.1 HA VAL 53 - QD1 LEU 26 far 0 87 0 - 9.0-12.2 HA LYS 34 - QD1 LEU 69 far 0 51 0 - 9.3-15.4 HA VAL 53 - QD1 LEU 69 far 0 44 0 - 9.6-13.1 Violated in 3 structures by 0.03 A. Peak 269 from aliabs.peaks (2.08, 1.20, 24.08 ppm; 4.25 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-3.0 3.2=100 HA ARG 35 + QD1 LEU 26 OK 85 97 90 98 1.5-7.9 8100/10907=30...(37) HB3 GLN 25 - QD1 LEU 26 poor 20 85 25 93 2.0-8.1 4.6/6084=27...(27) HG2 PRO 33 - QD1 LEU 26 far 9 87 10 - 4.5-12.7 HB3 LYS 36 - QD1 LEU 26 poor 6 83 25 29 2.1-8.9 10784/10876=11...(5) HB2 LEU 26 - QD1 LEU 69 far 3 58 5 - 5.7-10.2 HG3 PRO 33 - QD1 LEU 26 far 0 99 0 - 5.8-13.4 HB3 GLN 25 - QD1 LEU 69 far 0 43 0 - 6.1-12.6 HB3 GLN 62 - QD1 LEU 26 far 0 83 0 - 6.4-12.6 HG3 PRO 98 - QD1 LEU 69 far 0 35 0 - 6.6-12.0 HG3 PRO 98 - QD1 LEU 26 far 0 73 0 - 7.6-15.0 HA ARG 35 - QD1 LEU 69 far 0 52 0 - 7.9-12.8 HB3 GLN 62 - QD1 LEU 69 far 0 41 0 - 7.9-11.8 HG2 GLU 122 - QD1 LEU 26 far 0 96 0 - 8.8-16.9 HG2 GLU 122 - QD1 LEU 69 far 0 51 0 - 9.7-14.5 HG2 PRO 118 - QD1 LEU 69 far 0 32 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 270 from aliabs.peaks (1.65, 1.20, 24.08 ppm; 3.94 A): 3 out of 26 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-3.2 3.2=100 HG3 LYS 34 + QD1 LEU 26 OK 39 87 55 81 3.4-10.7 2.9/10584=21, 4.0/268=14...(28) HB2 LEU 95 + QD1 LEU 69 OK 30 43 75 93 2.0-7.7 ~9072=18, 3.1/9074=16...(30) HB2 MET 68 - QD1 LEU 26 poor 18 71 35 74 2.4-8.2 3.6/8441=29...(19) HB3 LEU 64 - QD1 LEU 69 poor 18 44 40 - 3.7-7.5 HB2 MET 68 - QD1 LEU 69 poor 17 34 50 - 3.1-6.7 HB VAL 71 - QD1 LEU 26 far 8 85 10 - 4.6-8.9 HB3 LEU 64 - QD1 LEU 26 far 4 87 5 - 4.1-9.8 HB2 PRO 57 - QD1 LEU 69 far 3 52 5 - 4.9-10.0 HB VAL 71 - QD1 LEU 69 far 2 43 5 - 5.4-8.1 HD2 LYS 24 - QD1 LEU 26 far 0 87 0 - 5.6-10.9 HB2 LEU 95 - QD1 LEU 26 far 0 85 0 - 5.6-10.1 HB3 LEU 26 - QD1 LEU 69 far 0 58 0 - 5.7-11.1 HG2 ARG 124 - QD1 LEU 69 far 0 55 0 - 5.8-11.1 HG2 ARG 124 - QD1 LEU 26 far 0 99 0 - 6.0-13.0 HD3 LYS 93 - QD1 LEU 69 far 0 44 0 - 6.2-12.9 HB2 LEU 87 - QD1 LEU 69 far 0 32 0 - 6.5-12.3 HB2 PRO 57 - QD1 LEU 26 far 0 97 0 - 6.5-11.3 HB2 LYS 114 - QD1 LEU 69 far 0 57 0 - 6.8-10.4 HD2 LYS 24 - QD1 LEU 69 far 0 44 0 - 7.0-13.2 HG13 ILE 136 - QD1 LEU 69 far 0 41 0 - 7.3-10.9 HG3 LYS 34 - QD1 LEU 69 far 0 44 0 - 7.8-17.2 HD3 LYS 93 - QD1 LEU 26 far 0 87 0 - 8.5-14.8 HG2 ARG 89 - QD1 LEU 69 far 0 43 0 - 8.7-13.0 HB2 ARG 145 - QD1 LEU 69 far 0 38 0 - 9.1-21.3 HB2 LYS 114 - QD1 LEU 26 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 271 from aliabs.peaks (1.69, 1.20, 24.08 ppm; 3.30 A): 2 out of 20 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 + QD1 LEU 69 OK 22 50 55 78 1.9-8.1 3.1/9074=12, ~9072=11...(25) HB2 LEU 95 - QD1 LEU 69 poor 18 35 65 78 2.0-7.7 3.1/9074=12, ~9072=11...(26) HB2 MET 68 - QD1 LEU 26 poor 13 87 25 61 2.4-8.2 3.6/8441=19...(18) HG LEU 97 - QD1 LEU 69 poor 11 56 20 - 4.0-10.5 HB2 MET 68 - QD1 LEU 69 poor 11 44 25 - 3.1-6.7 HB VAL 71 - QD1 LEU 26 far 4 73 5 - 4.6-8.9 HB3 LEU 95 - QD1 LEU 26 far 0 95 0 - 5.2-10.5 HG LEU 26 - QD1 LEU 69 far 0 58 0 - 5.4-10.6 HB VAL 71 - QD1 LEU 69 far 0 35 0 - 5.4-8.1 HB2 LEU 95 - QD1 LEU 26 far 0 73 0 - 5.6-10.1 HD3 LYS 93 - QD1 LEU 69 far 0 34 0 - 6.2-12.9 HD2 LYS 93 - QD1 LEU 69 far 0 45 0 - 6.3-11.9 HG13 ILE 136 - QD1 LEU 69 far 0 37 0 - 7.3-10.9 HD2 LYS 93 - QD1 LEU 26 far 0 89 0 - 8.5-15.4 HD3 LYS 93 - QD1 LEU 26 far 0 71 0 - 8.5-14.8 HG LEU 97 - QD1 LEU 26 far 0 99 0 - 8.5-14.0 HD2 LYS 86 - QD1 LEU 69 far 0 52 0 - 8.5-12.2 HG2 ARG 89 - QD1 LEU 69 far 0 35 0 - 8.7-13.0 HB2 ARG 145 - QD1 LEU 69 far 0 40 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 272 from aliabs.peaks (1.20, 1.20, 24.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 26 + QD1 LEU 26 OK 100 100 - 100 QD1 LEU 69 + QD1 LEU 69 OK 45 45 - 100 Peak 273 from aliabs.peaks (1.08, 1.20, 24.08 ppm; 2.87 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 ARG 35 - QD1 LEU 26 poor 18 60 30 - 1.9-8.9 HG13 ILE 91 - QD1 LEU 69 poor 10 40 25 - 3.4-6.4 QD2 LEU 26 - QD1 LEU 69 far 9 58 15 - 3.2-8.0 HG13 ILE 91 - QD1 LEU 26 far 0 81 0 - 7.2-14.0 HG2 ARG 35 - QD1 LEU 69 far 0 28 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 276 from aliabs.peaks (4.06, 1.08, 26.57 ppm; 3.88 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.7-4.1 3.8=100 HA GLN 25 + QD2 LEU 26 OK 76 100 85 90 2.5-6.6 3.6/6085=20...(28) HA LYS 24 - QD2 LEU 26 poor 19 97 20 - 1.9-8.8 HD2 PRO 33 - QD2 LEU 26 far 0 98 0 - 5.7-14.1 HA LYS 34 - QD2 LEU 26 far 0 96 0 - 6.0-12.7 HA VAL 53 - QD2 LEU 26 far 0 87 0 - 8.3-13.1 HA GLU 90 - QD2 LEU 26 far 0 92 0 - 8.8-15.4 Violated in 3 structures by 0.01 A. Peak 277 from aliabs.peaks (2.08, 1.08, 26.57 ppm; 3.84 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-3.2 3.1=100 HA ARG 35 + QD2 LEU 26 OK 70 97 75 97 2.5-10.4 8100/10574=27...(36) HB3 GLN 25 + QD2 LEU 26 OK 49 85 65 89 2.2-7.3 2.9/276=25...(31) HG2 PRO 33 - QD2 LEU 26 far 4 87 5 - 4.9-15.0 HB3 LYS 36 - QD2 LEU 26 far 4 83 5 - 3.7-10.0 HG3 PRO 33 - QD2 LEU 26 far 0 99 0 - 5.9-15.6 HB3 GLN 62 - QD2 LEU 26 far 0 83 0 - 6.8-10.7 HG3 PRO 98 - QD2 LEU 26 far 0 73 0 - 8.4-14.1 Violated in 0 structures by 0.00 A. Peak 278 from aliabs.peaks (1.65, 1.08, 26.57 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 MET 68 - QD2 LEU 26 poor 12 71 40 41 1.6-8.8 10842/10569=8...(12) HD2 LYS 24 - QD2 LEU 26 far 9 87 10 - 3.6-10.7 HG3 LYS 34 - QD2 LEU 26 far 9 87 10 - 4.3-13.2 HB2 LEU 95 - QD2 LEU 26 far 8 85 10 - 3.8-8.9 HB3 LEU 64 - QD2 LEU 26 far 4 87 5 - 4.3-7.9 HB VAL 71 - QD2 LEU 26 far 4 85 5 - 4.8-11.1 HB2 PRO 57 - QD2 LEU 26 far 0 97 0 - 6.2-10.0 HG2 ARG 124 - QD2 LEU 26 far 0 99 0 - 7.5-15.3 HD3 LYS 93 - QD2 LEU 26 far 0 87 0 - 8.2-13.9 HB2 LYS 114 - QD2 LEU 26 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 279 from aliabs.peaks (1.69, 1.08, 26.57 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 95 - QD2 LEU 26 far 14 95 15 - 2.5-9.4 HB2 MET 68 - QD2 LEU 26 poor 13 87 40 39 1.6-8.8 10842/10569=7...(11) HB2 LEU 95 - QD2 LEU 26 far 7 73 10 - 3.8-8.9 HB VAL 71 - QD2 LEU 26 far 4 73 5 - 4.8-11.1 HG LEU 97 - QD2 LEU 26 far 0 99 0 - 6.3-13.7 HD3 LYS 93 - QD2 LEU 26 far 0 71 0 - 8.2-13.9 HD2 LYS 93 - QD2 LEU 26 far 0 89 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 280 from aliabs.peaks (1.20, 1.08, 26.57 ppm; 3.01 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.9-2.1 2.1=100 HG12 ILE 56 + QD2 LEU 26 OK 63 97 70 93 1.7-7.3 2.1/10595=49, ~10597=22...(31) HG13 ILE 56 + QD2 LEU 26 OK 51 100 55 93 1.8-7.8 2.1/10595=49, ~10597=22...(31) QD1 LEU 69 - QD2 LEU 26 poor 18 89 20 - 3.2-8.0 QG2 THR 18 - QD2 LEU 26 far 5 95 5 - 3.7-15.3 HB2 LEU 72 - QD2 LEU 26 far 0 92 0 - 5.7-12.6 QG2 THR 107 - QD2 LEU 26 far 0 87 0 - 5.8-9.5 HB3 LEU 108 - QD2 LEU 26 far 0 100 0 - 6.0-11.3 HD3 LYS 123 - QD2 LEU 26 far 0 60 0 - 8.7-16.3 Violated in 0 structures by 0.00 A. Peak 281 from aliabs.peaks (1.08, 1.08, 26.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 26 + QD2 LEU 26 OK 100 100 - 100 Peak 284 from aliabs.peaks (3.78, 3.78, 61.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 27 + HA TYR 27 OK 100 100 - 100 Peak 285 from aliabs.peaks (3.06, 3.78, 61.72 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 27 + HA TYR 27 OK 100 100 100 100 2.7-3.0 3.0=100 HE3 LYS 34 - HA TYR 27 poor 20 100 20 - 2.9-12.7 HB3 ASP 65 - HA TYR 27 far 8 85 10 - 2.9-9.9 HB3 ASP 30 - HA TYR 27 far 5 96 5 - 5.5-10.2 HE2 LYS 34 - HA TYR 27 lone 4 100 30 14 3.8-12.5 2.9/10807=3, 571/4.9=3...(6) Violated in 0 structures by 0.00 A. Peak 286 from aliabs.peaks (2.97, 3.78, 61.72 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 PHE 67 - HA TYR 27 poor 18 89 20 - 2.2-8.8 HB2 ASP 30 - HA TYR 27 far 10 100 10 - 4.0-10.4 HB2 HIS 14 - HA TYR 27 far 0 100 0 - 8.2-20.6 HB2 TYR 115 - HA TYR 27 far 0 87 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 287 from aliabs.peaks (7.18, 3.78, 61.72 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 27 + HA TYR 27 OK 100 100 100 100 1.5-3.2 3.7=100 H LYS 36 + HA TYR 27 OK 89 100 90 99 3.6-7.0 6204/10971=61...(17) Violated in 0 structures by 0.00 A. Peak 291 from aliabs.peaks (3.78, 3.06, 38.91 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.7-3.0 3.0=100 HA TYR 27 + HB3 ASP 65 OK 38 61 75 83 2.9-9.9 3.6/6104=30, 3.7/5550=15...(19) Violated in 0 structures by 0.00 A. Peak 292 from aliabs.peaks (3.06, 3.06, 38.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 27 + HB2 TYR 27 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 45 45 - 100 Peak 293 from aliabs.peaks (2.97, 3.06, 38.91 ppm; 3.71 A): 2 out of 14 assignments used, quality = 1.00: * HB3 TYR 27 + HB2 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB3 ASP 65 OK 21 48 80 55 3.6-5.8 1943=16, 3.7/6654=15...(13) HB3 TYR 27 - HB3 ASP 65 poor 15 61 25 - 2.3-10.2 HB3 PHE 67 - HB2 TYR 27 far 4 89 5 - 4.9-10.6 HE3 LYS 93 - HB3 ASP 65 far 3 30 10 - 4.7-14.9 HE2 LYS 93 - HB3 ASP 65 far 0 45 0 - 5.7-15.2 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 6.0-11.2 HB2 HIS 14 - HB2 TYR 27 far 0 100 0 - 6.7-20.6 HB2 ASP 30 - HB2 TYR 27 far 0 100 0 - 6.8-11.5 HB2 TYR 115 - HB2 TYR 27 far 0 87 0 - 7.9-16.8 HB2 TYR 115 - HB3 ASP 65 far 0 47 0 - 7.9-13.2 HB2 HIS 14 - HB3 ASP 65 far 0 60 0 - 8.8-18.5 HA VAL 71 - HB3 ASP 65 far 0 56 0 - 8.9-11.2 HE3 LYS 93 - HB2 TYR 27 far 0 60 0 - 9.6-22.2 Violated in 0 structures by 0.00 A. Peak 294 from aliabs.peaks (7.18, 3.06, 38.91 ppm; 5.07 A): 1 out of 6 assignments used, quality = 1.00: * QD TYR 27 + HB2 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 - HB2 TYR 27 poor 20 100 20 - 5.9-8.8 QD TYR 27 - HB3 ASP 65 poor 15 61 25 - 3.8-10.5 H LYS 36 - HB3 ASP 65 far 0 61 0 - 7.3-11.8 QE TYR 115 - HB3 ASP 65 far 0 58 0 - 8.2-11.4 QE TYR 115 - HB2 TYR 27 far 0 99 0 - 8.3-15.6 Violated in 0 structures by 0.00 A. Peak 298 from aliabs.peaks (3.78, 2.97, 38.91 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.9 3.0=100 HA TYR 27 - HB3 PHE 67 poor 17 33 75 69 2.2-8.8 8046/10758=26...(14) Violated in 0 structures by 0.00 A. Peak 299 from aliabs.peaks (3.06, 2.97, 38.91 ppm; 3.83 A): 1 out of 14 assignments used, quality = 1.00: * HB2 TYR 27 + HB3 TYR 27 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 34 - HB3 PHE 67 poor 18 33 55 - 2.5-14.3 HB3 ASP 65 - HB3 PHE 67 poor 13 24 90 60 3.6-5.8 6654/3.7=18, 293=18...(12) HB3 ASP 65 - HB3 TYR 27 poor 9 85 25 44 2.3-10.2 6104/4.7=10, 6096/3.9=6...(15) HE2 LYS 34 - HB3 PHE 67 poor 7 32 65 35 1.9-14.2 3.7/1192=5, 1924/3.0=5...(13) HE3 LYS 34 - HB3 TYR 27 far 5 100 5 - 4.9-14.1 HB3 ASP 30 - HB3 PHE 67 far 3 29 10 - 4.6-11.7 HB2 TYR 27 - HB3 PHE 67 far 2 33 5 - 4.9-10.6 HE2 LYS 34 - HB3 TYR 27 far 0 100 0 - 5.7-14.7 HB3 TRP 88 - HB2 PHE 106 far 0 57 0 - 6.8-8.4 HE3 LYS 86 - HB2 PHE 106 far 0 66 0 - 7.0-11.3 HB3 ASP 30 - HB3 TYR 27 far 0 96 0 - 7.2-11.7 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 8.2-11.9 HB3 HIS 10 - HB2 PHE 106 far 0 40 0 - 9.9-30.6 Violated in 0 structures by 0.00 A. Peak 300 from aliabs.peaks (2.97, 2.97, 38.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 27 + HB3 TYR 27 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 53 53 - 100 HB3 PHE 67 + HB3 PHE 67 OK 25 25 - 100 Peak 301 from aliabs.peaks (7.18, 2.97, 38.91 ppm; 4.90 A): 2 out of 5 assignments used, quality = 1.00: * QD TYR 27 + HB3 TYR 27 OK 100 100 100 100 2.3-2.8 2.6=100 H LYS 36 + HB3 TYR 27 OK 77 100 80 96 4.4-8.0 2.8/11208=70...(12) H LYS 36 - HB3 PHE 67 poor 12 33 35 - 4.5-9.4 QD TYR 27 - HB3 PHE 67 poor 8 33 25 - 4.2-9.4 QE TYR 115 - HB3 TYR 27 far 0 99 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 305 from aliabs.peaks (4.55, 4.55, 55.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 Peak 306 from aliabs.peaks (2.23, 4.55, 55.40 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.2-4.2 326=99, 1.8/309=69...(15) HB3 PRO 12 - HA GLU 28 far 5 95 5 - 1.8-25.1 HG2 GLU 37 - HA GLU 28 far 0 97 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 307 from aliabs.peaks (1.86, 4.55, 55.40 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 9 89 10 - 1.9-14.3 HB2 LYS 93 - HA GLU 28 far 0 92 0 - 8.7-17.9 Violated in 0 structures by 0.00 A. Peak 308 from aliabs.peaks (2.22, 4.55, 55.40 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-4.2 326=100, 1.8/309=69...(15) HB2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 PRO 12 - HA GLU 28 far 4 85 5 - 1.8-25.1 HG2 GLU 37 - HA GLU 28 far 0 90 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 309 from aliabs.peaks (2.45, 4.55, 55.40 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 333=100, 1.8/326=79...(14) HB2 ASP 65 - HA GLU 28 far 0 73 0 - 5.3-8.8 HG2 MET 11 - HA GLU 28 far 0 92 0 - 6.0-28.3 HG2 MET 68 - HA GLU 28 far 0 73 0 - 7.1-11.7 HB3 PRO 33 - HA GLU 28 far 0 81 0 - 9.6-15.1 Violated in 10 structures by 0.04 A. Peak 312 from aliabs.peaks (4.55, 2.23, 29.45 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 97 - HB2 GLU 28 far 5 95 5 - 4.2-15.8 HA ASP 13 - HB2 GLU 28 far 4 78 5 - 3.9-22.2 HA PRO 98 - HB2 GLU 28 far 0 100 0 - 5.8-20.0 Violated in 0 structures by 0.00 A. Peak 313 from aliabs.peaks (2.23, 2.23, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 314 from aliabs.peaks (1.86, 2.23, 29.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 36 - HB2 GLU 28 far 4 89 5 - 3.3-15.9 HB2 LYS 93 - HB2 GLU 28 far 0 92 0 - 7.3-18.8 Violated in 0 structures by 0.00 A. Peak 315 from aliabs.peaks (2.22, 2.23, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB2 GLU 28 + HB2 GLU 28 OK 99 99 - 100 Reference assignment not found: HG2 GLU 28 - HB2 GLU 28 Peak 316 from aliabs.peaks (2.45, 2.23, 29.45 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB2 GLU 28 far 7 73 10 - 4.8-8.6 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 5.4-11.2 HG2 MET 11 - HB2 GLU 28 far 0 92 0 - 6.7-27.9 Violated in 0 structures by 0.00 A. Peak 319 from aliabs.peaks (4.55, 1.86, 29.45 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 97 - HB3 GLU 28 far 5 95 5 - 4.0-16.4 HA ASP 13 - HB3 GLU 28 far 4 78 5 - 4.6-22.7 HA PRO 98 - HB3 GLU 28 far 0 100 0 - 6.1-20.7 Violated in 0 structures by 0.00 A. Peak 320 from aliabs.peaks (2.23, 1.86, 29.45 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 28 + HB3 GLU 28 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 PRO 12 - HB3 GLU 28 far 5 95 5 - 3.6-26.0 HG2 GLU 37 - HB3 GLU 28 far 0 97 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 321 from aliabs.peaks (1.86, 1.86, 29.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 322 from aliabs.peaks (2.22, 1.86, 29.45 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 28 + HB3 GLU 28 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 PRO 12 - HB3 GLU 28 far 4 85 5 - 3.6-26.0 HG2 GLU 37 - HB3 GLU 28 far 0 90 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 323 from aliabs.peaks (2.45, 1.86, 29.45 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HB3 GLU 28 far 7 73 10 - 3.0-8.7 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 7.1-10.9 HG2 MET 11 - HB3 GLU 28 far 0 92 0 - 8.3-29.4 HB3 PRO 33 - HB3 GLU 28 far 0 81 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 326 from aliabs.peaks (4.55, 2.22, 36.17 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.2-4.2 309/1.8=69, 3.8=68...(15) HA PRO 98 - HG2 GLU 28 far 5 100 5 - 4.6-18.3 HA ASP 13 - HG2 GLU 28 far 4 78 5 - 2.4-22.8 HA LEU 97 - HG2 GLU 28 far 0 95 0 - 5.1-16.3 HA GLU 28 - HG2 GLU 37 far 0 69 0 - 8.2-14.3 Violated in 6 structures by 0.10 A. Peak 327 from aliabs.peaks (2.23, 2.22, 36.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLU 28 + HG2 GLU 28 OK 99 99 - 100 HG2 GLU 37 + HG2 GLU 37 OK 64 64 - 100 HG2 GLU 75 + HG2 GLU 75 OK 26 26 - 100 Reference assignment not found: HB2 GLU 28 - HG2 GLU 28 Peak 328 from aliabs.peaks (1.86, 2.22, 36.17 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HG2 GLU 75 far 5 45 10 - 4.0-6.7 HB2 LYS 36 - HG2 GLU 28 far 4 89 5 - 4.7-14.7 HB2 LYS 36 - HG2 GLU 37 far 0 55 0 - 5.0-7.1 HB2 LYS 93 - HG2 GLU 28 far 0 92 0 - 6.2-18.5 HB3 LEU 126 - HG2 GLU 75 far 0 45 0 - 6.2-9.2 HB3 GLU 28 - HG2 GLU 37 far 0 69 0 - 7.5-15.9 HB2 LYS 93 - HG2 GLU 75 far 0 37 0 - 7.8-12.9 HB3 LYS 85 - HG2 GLU 75 far 0 43 0 - 8.8-12.1 HG LEU 69 - HG2 GLU 75 far 0 45 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 329 from aliabs.peaks (2.22, 2.22, 36.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG2 GLU 37 + HG2 GLU 37 OK 57 57 - 100 HG2 GLU 75 + HG2 GLU 75 OK 33 33 - 100 Peak 330 from aliabs.peaks (2.45, 2.22, 36.17 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 33 - HG2 GLU 37 poor 6 49 50 23 2.3-7.3 464/10582=6, 34/1.8=4...(9) HB2 ASP 65 - HG2 GLU 28 far 4 73 5 - 4.3-9.8 HG2 MET 68 - HG2 GLU 28 far 0 73 0 - 6.6-13.2 HG2 MET 11 - HG2 GLU 28 far 0 92 0 - 6.9-29.2 HG2 MET 68 - HG2 GLU 75 far 0 27 0 - 7.0-10.5 HG3 GLU 28 - HG2 GLU 37 far 0 69 0 - 8.9-16.8 HB2 ASP 65 - HG2 GLU 37 far 0 44 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 333 from aliabs.peaks (4.55, 2.45, 36.17 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.7 309=100, 326/1.8=84...(14) HA PRO 98 - HG3 GLU 28 far 5 100 5 - 5.1-19.3 HA LEU 97 - HG3 GLU 28 far 5 95 5 - 4.9-16.2 HA ASP 13 - HG3 GLU 28 far 4 78 5 - 3.7-21.7 Violated in 0 structures by 0.00 A. Peak 334 from aliabs.peaks (2.23, 2.45, 36.17 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 + HG3 GLU 28 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 PRO 12 - HG3 GLU 28 far 5 95 5 - 2.7-25.2 HG2 GLU 37 - HG3 GLU 28 far 0 97 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 335 from aliabs.peaks (1.86, 2.45, 36.17 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 4 89 5 - 4.0-14.8 HB2 LYS 93 - HG3 GLU 28 far 0 92 0 - 7.7-18.3 Violated in 0 structures by 0.00 A. Peak 336 from aliabs.peaks (2.22, 2.45, 36.17 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HG3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 + HG3 GLU 28 OK 96 99 100 97 2.2-3.0 3.0=82, 3.0/309=34...(11) HB3 PRO 12 - HG3 GLU 28 far 4 85 5 - 2.7-25.2 HG2 GLU 37 - HG3 GLU 28 far 0 90 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 337 from aliabs.peaks (2.45, 2.45, 36.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 Peak 340 from aliabs.peaks (3.94, 3.94, 58.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 29 + HA LEU 29 OK 100 100 - 100 Peak 341 from aliabs.peaks (1.53, 3.94, 58.31 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + HA LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 93 - HA LEU 29 far 0 99 0 - 6.3-16.1 HG2 LYS 34 - HA LEU 29 far 0 65 0 - 8.5-14.7 HG3 PRO 57 - HA LEU 29 far 0 92 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 342 from aliabs.peaks (1.48, 3.94, 58.31 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + HA LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 66 - HA LEU 29 far 0 89 0 - 8.1-12.8 HG2 LYS 34 - HA LEU 29 far 0 73 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 343 from aliabs.peaks (2.16, 3.94, 58.31 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HA LEU 29 OK 100 100 100 100 2.2-4.3 3.7=94, 2.1/372=90...(18) HB2 GLN 25 + HA LEU 29 OK 25 83 40 76 2.0-10.5 375/372=18, 6124/3.0=15...(13) Violated in 8 structures by 0.10 A. Peak 344 from aliabs.peaks (0.92, 3.94, 58.31 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.9-3.6 372=100, 352/2.9=45...(17) QG1 VAL 63 - HA LEU 29 far 5 99 5 - 3.4-9.1 QD1 LEU 97 - HA LEU 29 far 0 60 0 - 6.9-12.5 QG2 ILE 91 - HA LEU 29 far 0 78 0 - 7.4-12.1 HB2 LEU 64 - HA LEU 29 far 0 100 0 - 8.3-12.1 Violated in 14 structures by 0.28 A. Peak 345 from aliabs.peaks (0.98, 3.94, 58.31 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 2.4-4.1 380=99, 2.1/372=92...(18) QG2 VAL 63 - HA LEU 29 far 4 73 5 - 4.7-11.2 HG3 ARG 35 - HA LEU 29 far 0 92 0 - 6.3-10.6 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 7.8-13.2 HB2 LEU 39 - HA LEU 29 far 0 100 0 - 8.7-14.0 Violated in 15 structures by 0.24 A. Peak 348 from aliabs.peaks (3.94, 1.53, 42.06 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 10 96 10 - 4.4-10.5 Violated in 0 structures by 0.00 A. Peak 349 from aliabs.peaks (1.53, 1.53, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB2 LEU 29 OK 100 100 - 100 Peak 350 from aliabs.peaks (1.48, 1.53, 42.06 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + HB2 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB2 LEU 29 far 0 73 0 - 5.5-14.4 HB3 LEU 66 - HB2 LEU 29 far 0 89 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 351 from aliabs.peaks (2.16, 1.53, 42.06 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 25 + HB2 LEU 29 OK 24 83 30 95 2.5-9.6 359/1.8=22, 375/352=20...(32) Violated in 0 structures by 0.00 A. Peak 352 from aliabs.peaks (0.92, 1.53, 42.06 ppm; 2.89 A): 1 out of 5 assignments used, quality = 0.99: * QD2 LEU 29 + HB2 LEU 29 OK 99 100 100 99 1.9-3.2 373=77, 374/1.8=61...(17) QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 5.5-9.3 QD1 LEU 97 - HB2 LEU 29 far 0 60 0 - 5.9-13.8 QG2 ILE 91 - HB2 LEU 29 far 0 78 0 - 6.0-11.9 HB2 LEU 64 - HB2 LEU 29 far 0 100 0 - 7.3-13.8 Violated in 14 structures by 0.20 A. Peak 353 from aliabs.peaks (0.98, 1.53, 42.06 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.2-3.2 3.1=100 HG3 ARG 35 - HB2 LEU 29 far 5 92 5 - 3.8-9.4 QG2 VAL 63 - HB2 LEU 29 far 0 73 0 - 5.7-10.8 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 6.8-12.1 HB2 LEU 39 - HB2 LEU 29 far 0 100 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 356 from aliabs.peaks (3.94, 1.48, 42.06 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.2-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 10 96 10 - 3.7-11.6 HA TYR 112 - HB3 LEU 29 far 0 85 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 357 from aliabs.peaks (1.53, 1.48, 42.06 ppm; 2.63 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 34 - HB3 LEU 29 far 0 65 0 - 6.0-13.6 HG2 LYS 93 - HB3 LEU 29 far 0 99 0 - 7.8-15.2 HG3 PRO 57 - HB3 LEU 29 far 0 92 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 358 from aliabs.peaks (1.48, 1.48, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + HB3 LEU 29 OK 100 100 - 100 Peak 359 from aliabs.peaks (2.16, 1.48, 42.06 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 25 + HB3 LEU 29 OK 36 83 45 96 2.5-10.6 351/1.8=20, ~9778=19...(33) Violated in 0 structures by 0.00 A. Peak 360 from aliabs.peaks (0.92, 1.48, 42.06 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=100 QG1 VAL 63 - HB3 LEU 29 far 5 99 5 - 4.5-8.8 QG2 ILE 91 - HB3 LEU 29 far 0 78 0 - 5.5-10.7 QD1 LEU 97 - HB3 LEU 29 far 0 60 0 - 6.3-12.4 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 7.7-12.2 Violated in 0 structures by 0.00 A. Peak 361 from aliabs.peaks (0.98, 1.48, 42.06 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 35 - HB3 LEU 29 far 14 92 15 - 4.8-9.5 QG2 VAL 63 - HB3 LEU 29 far 4 73 5 - 4.9-11.2 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 5.7-11.1 HB2 LEU 39 - HB3 LEU 29 far 0 100 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 364 from aliabs.peaks (3.94, 2.16, 26.52 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 2.2-4.3 3.7=100 HA3 GLY 94 - HG LEU 29 far 5 96 5 - 4.7-11.1 HA TYR 112 - HG LEU 29 far 0 85 0 - 8.9-16.5 Violated in 0 structures by 0.00 A. Peak 365 from aliabs.peaks (1.53, 2.16, 26.52 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 34 - HG LEU 29 far 3 65 5 - 5.2-14.5 HG2 LYS 93 - HG LEU 29 far 0 99 0 - 7.5-14.3 HG3 PRO 57 - HG LEU 29 far 0 92 0 - 7.8-15.4 Violated in 0 structures by 0.00 A. Peak 366 from aliabs.peaks (1.48, 2.16, 26.52 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 66 - HG LEU 29 far 13 89 15 - 4.9-11.3 HG2 LYS 34 - HG LEU 29 far 4 73 5 - 5.2-14.5 Violated in 0 structures by 0.00 A. Peak 367 from aliabs.peaks (2.16, 2.16, 26.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 29 + HG LEU 29 OK 100 100 - 100 Peak 368 from aliabs.peaks (0.92, 2.16, 26.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 91 - HG LEU 29 far 0 78 0 - 5.8-12.3 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 5.9-8.6 QD1 LEU 97 - HG LEU 29 far 0 60 0 - 6.4-14.3 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 8.5-13.5 HB2 LEU 108 - HG LEU 29 far 0 100 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 369 from aliabs.peaks (0.98, 2.16, 26.52 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HG LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 35 - HG LEU 29 poor 11 92 25 50 3.8-11.1 377/2.1=10...(13) QD1 LEU 116 - HG LEU 29 far 0 63 0 - 5.5-12.8 QG2 VAL 63 - HG LEU 29 far 0 73 0 - 5.7-8.9 HB2 LEU 39 - HG LEU 29 far 0 100 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 372 from aliabs.peaks (3.94, 0.92, 23.00 ppm; 2.63 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 29 + QD2 LEU 29 OK 99 100 100 99 1.9-3.6 344=86, 2.9/352=39...(16) HA3 GLY 94 - QD2 LEU 29 far 10 96 10 - 2.0-10.9 HA TYR 112 - QD2 LEU 29 far 0 85 0 - 8.1-12.8 Violated in 15 structures by 0.43 A. Peak 373 from aliabs.peaks (1.53, 0.92, 23.00 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.99: * HB2 LEU 29 + QD2 LEU 29 OK 99 100 100 99 1.9-3.2 3.2=99 HG2 LYS 34 - QD2 LEU 29 far 7 65 10 - 4.1-12.4 HG2 LYS 93 - QD2 LEU 29 far 0 99 0 - 6.4-13.2 HG3 PRO 57 - QD2 LEU 29 far 0 92 0 - 7.3-12.0 HG3 ARG 55 - QD2 LEU 29 far 0 76 0 - 8.7-15.9 HD2 LYS 76 - QD2 LEU 29 far 0 97 0 - 9.0-17.0 HG3 LYS 76 - QD2 LEU 29 far 0 100 0 - 9.4-16.1 HG2 ARG 55 - QD2 LEU 29 far 0 71 0 - 9.8-15.6 Violated in 13 structures by 0.01 A. Peak 374 from aliabs.peaks (1.48, 0.92, 23.00 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-3.2 3.2=91, 1.8/352=73...(19) HB3 LEU 66 - QD2 LEU 29 far 9 89 10 - 4.3-8.1 HG2 LYS 34 - QD2 LEU 29 far 7 73 10 - 4.1-12.4 HG13 ILE 101 - QD2 LEU 29 far 0 98 0 - 9.3-17.0 Violated in 4 structures by 0.01 A. Peak 375 from aliabs.peaks (2.16, 0.92, 23.00 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 + QD2 LEU 29 OK 28 83 40 83 3.1-7.7 2.9/10532=22...(22) HB2 GLU 75 - QD2 LEU 29 far 0 65 0 - 9.1-15.0 HG2 GLN 111 - QD2 LEU 29 far 0 60 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 376 from aliabs.peaks (0.92, 0.92, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 29 + QD2 LEU 29 OK 100 100 - 100 Peak 377 from aliabs.peaks (0.98, 0.92, 23.00 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + QD2 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 ARG 35 - QD2 LEU 29 poor 10 92 40 26 1.7-9.6 369/2.1=4, 6126/6125=4...(11) QG2 VAL 63 - QD2 LEU 29 far 4 73 5 - 3.6-7.7 HB2 LEU 39 - QD2 LEU 29 far 0 100 0 - 5.1-11.2 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 5.1-9.8 Violated in 0 structures by 0.00 A. Peak 380 from aliabs.peaks (3.94, 0.98, 25.10 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.4-4.1 372/2.1=88, 345=87...(18) HA3 GLY 94 - QD1 LEU 29 lone 1 96 25 4 3.8-8.4 9054/9779=2 HA TYR 112 - QD1 LEU 29 far 0 85 0 - 6.7-12.0 Violated in 16 structures by 0.38 A. Peak 381 from aliabs.peaks (1.53, 0.98, 25.10 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 LYS 34 - QD1 LEU 29 poor 16 65 25 - 4.1-11.5 HG2 LYS 93 - QD1 LEU 29 far 0 99 0 - 6.7-11.5 HG3 PRO 57 - QD1 LEU 29 far 0 92 0 - 7.3-11.8 HD2 LYS 76 - QD1 LEU 29 far 0 97 0 - 8.7-15.1 HG3 LYS 76 - QD1 LEU 29 far 0 100 0 - 9.0-14.2 HB2 LYS 123 - QD1 LEU 29 far 0 83 0 - 9.4-13.2 HG3 ARG 55 - QD1 LEU 29 far 0 76 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 382 from aliabs.peaks (1.48, 0.98, 25.10 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-3.2 3.1=100 HG2 LYS 34 - QD1 LEU 29 poor 15 73 20 - 4.1-11.5 HB3 LEU 66 - QD1 LEU 29 far 13 89 15 - 4.3-8.1 Violated in 0 structures by 0.00 A. Peak 383 from aliabs.peaks (2.16, 0.98, 25.10 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 29 + QD1 LEU 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 25 - QD1 LEU 29 poor 17 83 20 - 2.2-7.4 HG2 GLN 111 - QD1 LEU 29 far 0 60 0 - 8.9-13.7 HB2 GLU 75 - QD1 LEU 29 far 0 65 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 384 from aliabs.peaks (0.92, 0.98, 25.10 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 29 + QD1 LEU 29 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 91 - QD1 LEU 29 far 0 78 0 - 4.0-8.8 QD1 LEU 97 - QD1 LEU 29 far 0 60 0 - 4.3-10.8 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 5.2-7.1 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 6.3-10.3 HB2 LEU 108 - QD1 LEU 29 far 0 100 0 - 6.4-12.9 QG1 VAL 53 - QD1 LEU 29 far 0 95 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 385 from aliabs.peaks (0.98, 0.98, 25.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 29 + QD1 LEU 29 OK 100 100 - 100 Peak 386 from aliabs.peaks (7.30, 0.98, 25.10 ppm; 5.43 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 1.5-4.9 6134/2.1=99, 6131/3.1=92...(18) H PHE 67 + QD1 LEU 29 OK 100 100 100 100 2.5-6.5 8398/8062=82...(38) HZ2 TRP 17 - QD1 LEU 29 far 8 85 10 - 5.2-19.6 QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 388 from aliabs.peaks (4.39, 4.39, 53.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 30 + HA ASP 30 OK 100 100 - 100 HA ASN 96 + HA ASN 96 OK 51 51 - 100 Peak 389 from aliabs.peaks (2.97, 4.39, 53.18 ppm; 3.37 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ASP 30 + HA ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 2 39 5 - 4.3-10.1 HE2 LYS 93 - HA ASP 30 far 0 78 0 - 5.4-18.1 HB3 PHE 67 - HA ASP 30 far 0 83 0 - 5.7-12.0 HB3 PHE 67 - HA ASN 96 far 0 42 0 - 6.5-15.0 HB3 TYR 27 - HA ASP 30 far 0 100 0 - 7.0-11.6 HB2 ASP 30 - HA ASN 96 far 0 59 0 - 7.9-16.8 HB3 TYR 27 - HA ASN 96 far 0 58 0 - 9.2-16.9 HB2 PHE 106 - HA ASN 96 far 0 42 0 - 9.2-17.3 HB2 TYR 115 - HA ASN 96 far 0 40 0 - 9.4-20.7 HB2 HIS 14 - HA ASN 96 far 0 58 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 390 from aliabs.peaks (3.07, 4.39, 53.18 ppm; 3.38 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 34 - HA ASP 30 far 0 95 0 - 5.0-15.8 HE2 LYS 34 - HA ASP 30 far 0 89 0 - 5.2-15.6 HE2 LYS 34 - HA ASN 96 far 0 46 0 - 7.2-21.8 HB3 HIS 10 - HA ASN 96 far 0 51 0 - 7.2-25.4 HB2 TYR 27 - HA ASP 30 far 0 96 0 - 7.7-11.0 HB3 ASP 30 - HA ASN 96 far 0 59 0 - 8.1-17.0 HB2 HIS 10 - HA ASN 96 far 0 28 0 - 8.1-24.5 HB2 TYR 27 - HA ASN 96 far 0 52 0 - 8.3-17.2 HE3 LYS 34 - HA ASN 96 far 0 51 0 - 8.8-22.9 HB3 TRP 88 - HA ASN 96 far 0 58 0 - 9.0-14.3 HB2 HIS 10 - HA ASP 30 far 0 60 0 - 9.2-32.0 HB3 HIS 10 - HA ASP 30 far 0 95 0 - 9.5-31.8 Violated in 0 structures by 0.00 A. Peak 393 from aliabs.peaks (4.39, 2.97, 42.06 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 30 + HB2 ASP 30 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 81 0 - 7.1-11.3 HA ASN 96 - HB2 ASP 30 far 0 95 0 - 7.9-16.8 HA ASP 65 - HB2 ASP 30 far 0 68 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 394 from aliabs.peaks (2.97, 2.97, 42.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 30 + HB2 ASP 30 OK 100 100 - 100 Peak 395 from aliabs.peaks (3.07, 2.97, 42.06 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 34 - HB2 ASP 30 far 14 95 15 - 3.4-13.6 HE2 LYS 34 - HB2 ASP 30 far 13 89 15 - 3.4-13.2 HB2 TYR 27 - HB2 ASP 30 far 0 96 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 398 from aliabs.peaks (4.39, 3.07, 42.06 ppm; 3.77 A): 1 out of 14 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 33 - HE3 LYS 34 poor 16 53 30 - 4.3-8.7 HA PRO 33 - HE2 LYS 34 far 4 43 10 - 4.5-9.2 HA ASP 30 - HE3 LYS 34 far 4 75 5 - 5.0-15.8 HA ARG 144 - HE2 LYS 86 far 4 75 5 - 4.6-22.2 HA ARG 144 - HE3 LYS 86 far 4 73 5 - 4.2-22.1 HA ASP 30 - HE2 LYS 34 far 3 61 5 - 5.2-15.6 HA ASP 65 - HE3 LYS 34 far 2 44 5 - 5.2-16.3 HA PRO 33 - HB3 ASP 30 far 0 81 0 - 5.9-11.4 HA ASP 65 - HE2 LYS 34 far 0 35 0 - 6.6-15.5 HA ASN 96 - HE2 LYS 34 far 0 53 0 - 7.2-21.8 HA ASN 96 - HB3 ASP 30 far 0 95 0 - 8.1-17.0 HA ASN 96 - HE3 LYS 34 far 0 66 0 - 8.8-22.9 HA ASP 65 - HB3 ASP 30 far 0 68 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 399 from aliabs.peaks (2.97, 3.07, 42.06 ppm; 2.63 A): 1 out of 24 assignments used, quality = 1.00: * HB2 ASP 30 + HB3 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 30 - HE2 LYS 34 far 9 61 15 - 3.4-13.2 HB3 PHE 67 - HE2 LYS 34 poor 9 44 20 - 1.9-14.2 HB3 PHE 67 - HE3 LYS 34 far 8 55 15 - 2.5-14.3 HB2 ASP 30 - HE3 LYS 34 far 4 75 5 - 3.4-13.6 HA VAL 71 - HE3 LYS 34 far 0 72 0 - 4.3-22.2 HB3 PHE 67 - HB3 ASP 30 far 0 83 0 - 4.6-11.7 HB3 TYR 27 - HE3 LYS 34 far 0 75 0 - 4.9-14.1 HA VAL 71 - HE2 LYS 34 far 0 58 0 - 5.6-22.1 HB3 TYR 27 - HE2 LYS 34 far 0 61 0 - 5.7-14.7 HE2 LYS 93 - HB3 ASP 30 far 0 78 0 - 5.9-16.6 HE3 LYS 85 - HE2 LYS 86 far 0 57 0 - 6.7-10.0 HB2 PHE 106 - HE3 LYS 86 far 0 75 0 - 7.0-11.3 HA VAL 82 - HE2 LYS 86 far 0 79 0 - 7.0-9.1 HA VAL 82 - HE3 LYS 86 far 0 77 0 - 7.2-9.1 HB3 TYR 27 - HB3 ASP 30 far 0 100 0 - 7.2-11.7 HE3 LYS 85 - HE3 LYS 86 far 0 56 0 - 7.3-10.6 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 7.3-17.8 HE2 LYS 85 - HE3 LYS 86 far 0 68 0 - 8.0-11.5 HE2 LYS 85 - HE2 LYS 86 far 0 70 0 - 8.1-11.2 HB2 PHE 106 - HE2 LYS 86 far 0 77 0 - 8.2-11.9 HE2 LYS 93 - HE2 LYS 34 far 0 41 0 - 8.6-21.8 HB2 TYR 115 - HE2 LYS 34 far 0 43 0 - 9.6-18.7 HB2 TYR 115 - HE3 LYS 34 far 0 53 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 400 from aliabs.peaks (3.07, 3.07, 42.06 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 ASP 30 + HB3 ASP 30 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 95 95 - 100 HE3 LYS 86 + HE3 LYS 86 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 66 66 - 100 HE2 LYS 34 + HE2 LYS 34 OK 48 48 - 100 Peak 403 from aliabs.peaks (3.61, 3.61, 44.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA2 GLY 31 OK 100 100 - 100 Peak 404 from aliabs.peaks (4.47, 3.61, 44.43 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA2 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 407 from aliabs.peaks (3.61, 4.47, 44.43 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 31 + HA3 GLY 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 408 from aliabs.peaks (4.47, 4.47, 44.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 31 + HA3 GLY 31 OK 100 100 - 100 Peak 411 from aliabs.peaks (4.64, 4.64, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 32 + HA ASP 32 OK 100 100 - 100 Peak 412 from aliabs.peaks (2.69, 4.64, 52.22 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HA ASP 32 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 413 from aliabs.peaks (2.89, 4.64, 52.22 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HA ASP 32 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 415 from aliabs.peaks (4.64, 2.69, 42.22 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HB2 ASP 32 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 124 - HB2 ASP 32 far 0 90 0 - 8.0-22.6 Violated in 0 structures by 0.00 A. Peak 416 from aliabs.peaks (2.69, 2.69, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB2 ASP 32 OK 100 100 - 100 Peak 417 from aliabs.peaks (2.89, 2.69, 42.22 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB2 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 419 from aliabs.peaks (4.64, 2.89, 42.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HB3 ASP 32 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ASP 32 far 0 90 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 420 from aliabs.peaks (2.69, 2.89, 42.22 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + HB3 ASP 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 421 from aliabs.peaks (2.89, 2.89, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 32 + HB3 ASP 32 OK 100 100 - 100 Peak 422 from aliabs.peaks (4.64, 4.05, 51.07 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HD2 PRO 33 OK 100 100 100 100 2.3-3.3 423=100, 425/1.8=81...(17) HA ARG 124 - HD2 PRO 33 far 0 90 0 - 8.1-25.8 Violated in 0 structures by 0.00 A. Peak 423 from aliabs.peaks (4.05, 4.64, 52.22 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.3-3.3 422=100, 1.8/424=82...(17) HA LEU 26 - HA ASP 32 far 10 98 10 - 3.5-12.4 HA LYS 24 - HA ASP 32 far 0 100 0 - 5.4-13.3 HA LYS 34 - HA ASP 32 far 0 81 0 - 5.9-7.5 HA GLN 25 - HA ASP 32 far 0 100 0 - 6.2-13.8 HA GLU 37 - HA ASP 32 far 0 65 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 424 from aliabs.peaks (4.64, 4.09, 51.07 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.1-3.2 425=100, 423/1.8=76...(17) HA ARG 124 - HD3 PRO 33 far 0 90 0 - 9.7-25.3 Violated in 0 structures by 0.00 A. Peak 425 from aliabs.peaks (4.09, 4.64, 52.22 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA ASP 32 OK 100 100 100 100 2.1-3.2 424=100, 1.8/422=83...(17) HA LYS 34 - HA ASP 32 far 0 83 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 426 from aliabs.peaks (4.41, 4.05, 51.07 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA ASP 30 - HD2 PRO 33 far 4 81 5 - 4.4-10.2 Violated in 0 structures by 0.00 A. Peak 427 from aliabs.peaks (2.04, 4.05, 51.07 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 LYS 34 + HD2 PRO 33 OK 59 99 60 100 4.9-7.2 4.1/433=51, 455=25...(50) HB2 GLU 37 - HD2 PRO 33 far 9 95 10 - 5.3-10.2 HB3 GLU 37 - HD2 PRO 33 far 0 92 0 - 6.3-11.8 Violated in 0 structures by 0.00 A. Peak 428 from aliabs.peaks (2.43, 4.05, 51.07 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 MET 68 - HD2 PRO 33 far 0 100 0 - 8.9-14.3 HG3 GLU 28 - HD2 PRO 33 far 0 81 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 429 from aliabs.peaks (2.10, 4.05, 51.07 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-2.7 2.3=100 HB2 LEU 26 - HD2 PRO 33 far 4 87 5 - 4.4-15.9 HA ARG 35 - HD2 PRO 33 far 0 60 0 - 5.6-8.6 HB3 GLN 25 - HD2 PRO 33 far 0 100 0 - 5.7-15.1 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 430 from aliabs.peaks (2.09, 4.05, 51.07 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 33 + HD2 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HB2 LEU 26 - HD2 PRO 33 far 5 99 5 - 4.4-15.9 HA ARG 35 - HD2 PRO 33 far 0 87 0 - 5.6-8.6 HB3 GLN 25 - HD2 PRO 33 far 0 96 0 - 5.7-15.1 HB3 LYS 36 - HD2 PRO 33 far 0 95 0 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 431 from aliabs.peaks (4.05, 4.05, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 33 + HD2 PRO 33 OK 100 100 - 100 Peak 432 from aliabs.peaks (4.09, 4.05, 51.07 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 34 - HD2 PRO 33 far 0 83 0 - 5.1-6.5 Violated in 0 structures by 0.00 A. Peak 434 from aliabs.peaks (4.41, 4.09, 51.07 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA ASP 30 - HD3 PRO 33 far 4 81 5 - 5.1-10.3 Violated in 0 structures by 0.00 A. Peak 435 from aliabs.peaks (2.04, 4.09, 51.07 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 LYS 34 - HD3 PRO 33 far 10 99 10 - 4.9-7.4 HB2 GLU 37 - HD3 PRO 33 far 0 95 0 - 5.9-9.1 HB3 GLU 37 - HD3 PRO 33 far 0 92 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 436 from aliabs.peaks (2.43, 4.09, 51.07 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 MET 68 - HD3 PRO 33 far 0 100 0 - 7.7-14.7 HG3 GLU 28 - HD3 PRO 33 far 0 81 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 437 from aliabs.peaks (2.10, 4.09, 51.07 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HB2 LEU 26 - HD3 PRO 33 far 4 87 5 - 2.7-16.2 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 5.8-11.4 HB3 GLN 25 - HD3 PRO 33 far 0 100 0 - 6.2-16.0 HA ARG 35 - HD3 PRO 33 far 0 60 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 438 from aliabs.peaks (2.09, 4.09, 51.07 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HD3 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HB2 LEU 26 - HD3 PRO 33 far 5 99 5 - 2.7-16.2 HB3 LYS 36 - HD3 PRO 33 far 0 95 0 - 5.8-11.4 HB3 GLN 25 - HD3 PRO 33 far 0 96 0 - 6.2-16.0 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 439 from aliabs.peaks (4.05, 4.09, 51.07 ppm; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HD3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 26 - HD3 PRO 33 far 5 98 5 - 3.5-14.4 HA LYS 34 - HD3 PRO 33 far 0 81 0 - 5.3-6.7 HA LYS 24 - HD3 PRO 33 far 0 100 0 - 6.6-15.1 HA GLN 25 - HD3 PRO 33 far 0 100 0 - 7.9-15.7 HA GLU 37 - HD3 PRO 33 far 0 65 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 440 from aliabs.peaks (4.09, 4.09, 51.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 33 + HD3 PRO 33 OK 100 100 - 100 Peak 442 from aliabs.peaks (4.41, 4.41, 64.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 33 + HA PRO 33 OK 100 100 - 100 Peak 443 from aliabs.peaks (2.04, 4.41, 64.61 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 33 + HA PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 37 + HA PRO 33 OK 23 95 55 43 3.8-8.5 11711/10787=19...(14) HB3 GLU 37 - HA PRO 33 far 5 92 5 - 4.6-9.9 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 444 from aliabs.peaks (2.43, 4.41, 64.61 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 33 + HA PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 28 - HA PRO 33 far 0 81 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 445 from aliabs.peaks (2.10, 4.41, 64.61 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 33 + HA PRO 33 OK 98 100 100 98 3.9-4.0 3.8=94, 1.8/474=40...(8) HG3 PRO 33 + HA PRO 33 OK 94 97 100 98 3.9-4.0 3.8=94, 1.8/466=40...(6) HB3 LYS 36 - HA PRO 33 far 15 100 15 - 4.6-8.6 HA ARG 35 - HA PRO 33 far 0 60 0 - 5.5-7.5 HB2 LEU 26 - HA PRO 33 far 0 87 0 - 5.7-15.0 HB3 GLN 25 - HA PRO 33 far 0 100 0 - 6.5-16.3 Violated in 0 structures by 0.00 A. Peak 446 from aliabs.peaks (2.09, 4.41, 64.61 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.9-4.0 3.8=99, 1.8/466=41...(8) HG2 PRO 33 + HA PRO 33 OK 96 97 100 100 3.9-4.0 3.8=99, 1.8/474=41...(8) HB3 LYS 36 - HA PRO 33 poor 19 95 20 - 4.6-8.6 HA ARG 35 - HA PRO 33 far 0 87 0 - 5.5-7.5 HB2 LEU 26 - HA PRO 33 far 0 99 0 - 5.7-15.0 HB3 GLN 25 - HA PRO 33 far 0 96 0 - 6.5-16.3 Violated in 0 structures by 0.00 A. Peak 447 from aliabs.peaks (4.05, 4.41, 64.61 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 79 81 100 98 4.5-5.0 3.0/6156=79, ~6158=42...(14) HA GLU 37 - HA PRO 33 poor 20 65 30 - 5.6-9.3 HA LEU 26 - HA PRO 33 far 5 98 5 - 5.1-13.6 HA LYS 24 - HA PRO 33 far 0 100 0 - 5.9-16.4 HA GLN 25 - HA PRO 33 far 0 100 0 - 7.7-15.4 Violated in 0 structures by 0.00 A. Peak 448 from aliabs.peaks (4.09, 4.41, 64.61 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 33 + HA PRO 33 OK 100 100 100 100 3.6-4.1 3.6=100 HA LYS 34 + HA PRO 33 OK 81 83 100 98 4.5-5.0 3.0/6156=78, ~6158=42...(14) Violated in 0 structures by 0.00 A. Peak 450 from aliabs.peaks (4.41, 2.04, 31.77 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 33 - HB3 LYS 34 far 0 95 0 - 5.4-6.6 HA ASP 30 - HB2 PRO 33 far 0 81 0 - 6.2-12.7 HA ASP 40 - HB3 LYS 34 far 0 87 0 - 9.2-13.1 HA ASP 30 - HB3 LYS 34 far 0 72 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 451 from aliabs.peaks (2.04, 2.04, 31.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 33 + HB2 PRO 33 OK 100 100 - 100 HB3 LYS 34 + HB3 LYS 34 OK 92 92 - 100 HB2 PRO 52 + HB2 PRO 52 OK 56 56 - 100 Peak 452 from aliabs.peaks (2.43, 2.04, 31.77 ppm; 2.90 A): 3 out of 7 assignments used, quality = 1.00: * HB3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 47 + HB2 PRO 52 OK 50 63 95 84 2.0-4.6 3.6/10674=25...(23) HG3 GLN 47 + HB2 PRO 52 OK 47 63 90 84 2.1-4.9 3.6/10674=25...(23) HB3 PRO 33 - HB3 LYS 34 far 14 95 15 - 3.8-6.3 QE MET 46 - HB2 PRO 52 far 9 60 15 - 3.8-7.9 HG2 MET 68 - HB3 LYS 34 far 0 95 0 - 7.1-15.0 QE MET 46 - HB3 LYS 34 far 0 88 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 453 from aliabs.peaks (2.10, 2.04, 31.77 ppm; 3.94 A): 5 out of 16 assignments used, quality = 1.00: * HG2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HB3 LYS 34 OK 71 95 75 100 3.4-6.7 10995/2.9=26...(45) HB2 LEU 26 + HB3 LYS 34 OK 28 78 40 90 4.1-16.9 ~498=15, ~10919=14...(36) HG3 PRO 33 + HB3 LYS 34 OK 22 89 25 100 3.8-7.2 6159/4.1=24...(54) HA ARG 35 - HB3 LYS 34 poor 18 53 35 - 4.1-5.8 HB VAL 53 - HB2 PRO 52 far 0 31 0 - 5.8-7.5 HB2 LEU 26 - HB2 PRO 33 far 0 87 0 - 6.2-17.1 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 6.6-10.7 HB3 LYS 36 - HB3 LYS 34 far 0 95 0 - 7.6-10.2 HA ARG 35 - HB2 PRO 33 far 0 60 0 - 7.6-9.0 HD2 ARG 49 - HB2 PRO 52 far 0 53 0 - 8.0-10.8 HB3 GLN 25 - HB2 PRO 33 far 0 100 0 - 8.0-17.9 HG2 GLU 122 - HB3 LYS 34 far 0 93 0 - 8.5-26.1 HB3 GLN 25 - HB3 LYS 34 far 0 95 0 - 8.5-17.7 HG2 PRO 118 - HB2 PRO 52 far 0 64 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 454 from aliabs.peaks (2.09, 2.04, 31.77 ppm; 3.94 A): 6 out of 15 assignments used, quality = 1.00: * HG3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HB2 PRO 33 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 33 + HB3 LYS 34 OK 67 89 75 100 3.4-6.7 10995/2.9=24...(45) HB2 LEU 26 + HB3 LYS 34 OK 33 93 40 90 4.1-16.9 246/2.9=15, ~498=15...(36) HA ARG 35 + HB3 LYS 34 OK 26 78 35 95 4.1-5.8 ~6176=42, 2.8/6177=30...(26) HG3 PRO 33 + HB3 LYS 34 OK 24 95 25 100 3.8-7.2 10997/2.9=25...(54) HB2 LEU 26 - HB2 PRO 33 far 0 99 0 - 6.2-17.1 HB3 LYS 36 - HB2 PRO 33 far 0 95 0 - 6.6-10.7 HB3 LYS 36 - HB3 LYS 34 far 0 87 0 - 7.6-10.2 HA ARG 35 - HB2 PRO 33 far 0 87 0 - 7.6-9.0 HD2 ARG 49 - HB2 PRO 52 far 0 65 0 - 8.0-10.8 HB3 GLN 25 - HB2 PRO 33 far 0 96 0 - 8.0-17.9 HG2 GLU 122 - HB3 LYS 34 far 0 94 0 - 8.5-26.1 HB3 GLN 25 - HB3 LYS 34 far 0 88 0 - 8.5-17.7 HG2 PRO 118 - HB2 PRO 52 far 0 50 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 455 from aliabs.peaks (4.05, 2.04, 31.77 ppm; 4.52 A): 5 out of 15 assignments used, quality = 1.00: * HD2 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 34 + HB2 PRO 33 OK 81 81 100 100 5.4-5.8 ~6158=51, ~6156=47...(32) HA LYS 34 + HB3 LYS 34 OK 72 72 100 100 2.2-3.0 3.0=100 HD2 PRO 33 + HB3 LYS 34 OK 71 95 75 100 4.9-7.2 433/4.1=57, 427=37...(45) HA VAL 53 + HB2 PRO 52 OK 33 36 100 92 5.5-5.9 9839/10674=25, ~1397=18...(20) HA LEU 26 - HB3 LYS 34 poor 18 91 20 - 3.8-15.3 HA LYS 123 - HB3 LYS 34 far 0 68 0 - 6.2-21.9 HA GLU 37 - HB2 PRO 33 far 0 65 0 - 6.2-10.9 HA GLU 37 - HB3 LYS 34 far 0 58 0 - 6.4-8.0 HA LYS 24 - HB2 PRO 33 far 0 100 0 - 6.8-17.5 HA LEU 26 - HB2 PRO 33 far 0 98 0 - 6.8-15.6 HA LYS 24 - HB3 LYS 34 far 0 95 0 - 7.6-15.8 HA GLN 25 - HB3 LYS 34 far 0 94 0 - 8.4-18.2 HA GLN 25 - HB2 PRO 33 far 0 100 0 - 9.2-17.2 HA LYS 123 - HB2 PRO 33 far 0 76 0 - 9.9-26.3 Violated in 0 structures by 0.00 A. Peak 456 from aliabs.peaks (4.09, 2.04, 31.77 ppm; 4.73 A): 6 out of 6 assignments used, quality = 1.00: * HD3 PRO 33 + HB2 PRO 33 OK 100 100 100 100 3.0-3.9 3.0=100 HA LYS 34 + HB2 PRO 33 OK 83 83 100 100 5.4-5.8 ~6158=55, ~6156=52...(32) HA LYS 34 + HB3 LYS 34 OK 74 74 100 100 2.2-3.0 3.0=100 HA PRO 52 + HB2 PRO 52 OK 63 63 100 100 2.3-2.3 2.3=100 HA VAL 53 + HB2 PRO 52 OK 57 57 100 99 5.5-5.9 9839/10674=46...(26) HD3 PRO 33 + HB3 LYS 34 OK 24 95 25 100 4.9-7.4 441/4.1=57, 1.8/427=34...(48) Violated in 0 structures by 0.00 A. Peak 458 from aliabs.peaks (4.41, 2.43, 31.77 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 30 - HG2 MET 68 far 4 79 5 - 4.0-11.3 HB THR 18 - HG2 MET 11 far 0 71 0 - 5.5-20.8 HA ASP 30 - HB3 PRO 33 far 0 81 0 - 7.1-13.5 HA PRO 57 - HG2 MET 11 far 0 97 0 - 7.1-18.7 HA ILE 58 - HG2 MET 11 far 0 71 0 - 8.6-14.6 HA ASP 30 - HG2 MET 11 far 0 76 0 - 9.6-28.4 HB THR 18 - HG2 MET 68 far 0 75 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 459 from aliabs.peaks (2.04, 2.43, 31.77 ppm; 2.78 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 37 - HB3 PRO 33 poor 18 92 20 - 3.5-10.0 HB3 LYS 34 - HB3 PRO 33 far 10 99 10 - 3.8-6.3 HB2 GLU 37 - HB3 PRO 33 poor 8 95 30 28 2.6-8.8 443/2.3=9, 10515/464=5...(7) HG3 PRO 98 - HG2 MET 11 far 0 82 0 - 4.5-18.2 HB3 GLN 62 - HG2 MET 11 far 0 73 0 - 4.8-15.8 HG2 PRO 98 - HG2 MET 11 far 0 96 0 - 5.5-17.4 HB3 LYS 34 - HG2 MET 68 far 0 98 0 - 7.1-15.0 HB3 GLN 62 - HG2 MET 68 far 0 77 0 - 8.2-12.5 HB2 GLU 90 - HG2 MET 68 far 0 77 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 460 from aliabs.peaks (2.43, 2.43, 31.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 33 + HB3 PRO 33 OK 100 100 - 100 HG2 MET 68 + HG2 MET 68 OK 99 99 - 100 HG2 MET 11 + HG2 MET 11 OK 96 96 - 100 Peak 461 from aliabs.peaks (2.10, 2.43, 31.77 ppm; 3.49 A): 2 out of 17 assignments used, quality = 1.00: * HG2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.7 2.3=100 HB2 LEU 26 - HG2 MET 68 poor 6 86 25 27 1.8-9.4 247/2.9=6, 3.2/9916=5...(9) HB3 LYS 61 - HG2 MET 11 far 0 87 0 - 5.1-13.0 HB3 GLN 25 - HG2 MET 68 far 0 100 0 - 5.2-12.2 HB2 LEU 26 - HB3 PRO 33 far 0 87 0 - 5.8-17.4 HA ARG 35 - HG2 MET 68 far 0 59 0 - 6.1-12.5 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 6.6-10.6 HG2 GLN 111 - HG2 MET 11 far 0 58 0 - 6.6-20.9 HA ARG 35 - HB3 PRO 33 far 0 60 0 - 7.0-8.4 HG2 PRO 33 - HG2 MET 68 far 0 100 0 - 7.4-16.1 HG3 PRO 33 - HG2 MET 68 far 0 96 0 - 8.0-16.2 HB3 GLN 25 - HB3 PRO 33 far 0 100 0 - 8.4-17.9 HB3 GLN 25 - HG2 MET 11 far 0 98 0 - 8.7-23.0 HB VAL 73 - HG2 MET 68 far 0 79 0 - 9.0-11.4 HB2 GLU 75 - HG2 MET 68 far 0 56 0 - 9.3-11.8 HB3 LYS 36 - HG2 MET 68 far 0 100 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 462 from aliabs.peaks (2.09, 2.43, 31.77 ppm; 3.56 A): 2 out of 16 assignments used, quality = 1.00: * HG3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 33 + HB3 PRO 33 OK 97 97 100 100 2.3-2.7 2.3=100 HB2 LEU 26 - HG2 MET 68 poor 9 98 30 31 1.8-9.4 247/2.9=7, 3.2/9916=5...(11) HB3 GLN 62 - HG2 MET 11 far 3 61 5 - 4.8-15.8 HB3 LYS 61 - HG2 MET 11 far 0 97 0 - 5.1-13.0 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 5.2-12.2 HB2 LEU 26 - HB3 PRO 33 far 0 99 0 - 5.8-17.4 HA ARG 35 - HG2 MET 68 far 0 86 0 - 6.1-12.5 HB3 LYS 36 - HB3 PRO 33 far 0 95 0 - 6.6-10.6 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 7.0-8.4 HG2 PRO 33 - HG2 MET 68 far 0 96 0 - 7.4-16.1 HG3 PRO 33 - HG2 MET 68 far 0 100 0 - 8.0-16.2 HB3 GLN 62 - HG2 MET 68 far 0 64 0 - 8.2-12.5 HB3 GLN 25 - HB3 PRO 33 far 0 96 0 - 8.4-17.9 HB3 GLN 25 - HG2 MET 11 far 0 91 0 - 8.7-23.0 HB3 LYS 36 - HG2 MET 68 far 0 93 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 463 from aliabs.peaks (4.05, 2.43, 31.77 ppm; 4.37 A): 3 out of 16 assignments used, quality = 1.00: * HD2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 81 81 100 100 3.7-4.5 3.0/6158=71, ~6156=44...(44) HA LYS 24 + HG2 MET 68 OK 56 100 60 94 1.6-13.7 4.0/11372=30...(30) HA LEU 26 - HG2 MET 68 poor 20 97 35 59 2.5-7.5 10851/8066=15...(17) HA GLU 37 - HB3 PRO 33 poor 16 65 25 - 4.6-9.6 HA GLN 25 - HG2 MET 68 poor 12 99 45 26 3.6-10.5 10940/8066=7...(9) HB THR 107 - HG2 MET 11 far 3 66 5 - 5.7-22.0 HA LEU 26 - HB3 PRO 33 far 0 98 0 - 6.5-15.9 HA LYS 24 - HB3 PRO 33 far 0 100 0 - 8.1-17.3 HA LYS 123 - HB3 PRO 33 far 0 76 0 - 8.2-25.9 HA LYS 24 - HG2 MET 11 far 0 98 0 - 8.5-26.7 HA GLU 90 - HG2 MET 68 far 0 72 0 - 8.6-12.3 HD2 PRO 33 - HG2 MET 68 far 0 100 0 - 8.9-14.3 HA LYS 34 - HG2 MET 68 far 0 79 0 - 9.0-14.8 HA GLU 90 - HG2 MET 11 far 0 68 0 - 9.1-25.1 HA GLN 25 - HB3 PRO 33 far 0 100 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 464 from aliabs.peaks (4.09, 2.43, 31.77 ppm; 4.42 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 33 + HB3 PRO 33 OK 100 100 100 100 3.9-4.0 3.0=100 HA LYS 34 + HB3 PRO 33 OK 83 83 100 100 3.7-4.5 3.0/6158=72, ~6156=45...(44) HA THR 99 - HG2 MET 11 far 4 82 5 - 5.5-20.9 HB THR 110 - HG2 MET 11 far 0 90 0 - 6.5-26.1 HD3 PRO 33 - HG2 MET 68 far 0 100 0 - 7.7-14.7 HA GLU 90 - HG2 MET 68 far 0 87 0 - 8.6-12.3 HA LYS 34 - HG2 MET 68 far 0 81 0 - 9.0-14.8 HA GLU 90 - HG2 MET 11 far 0 84 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 466 from aliabs.peaks (4.41, 2.10, 27.24 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 33 + HG2 PRO 33 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 33 + HG3 PRO 33 OK 90 90 100 100 3.9-4.0 3.8=100 HA ASP 30 - HG3 PRO 33 far 3 66 5 - 4.4-12.5 HA ASP 30 - HG2 PRO 33 far 0 81 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 467 from aliabs.peaks (2.04, 2.10, 27.24 ppm; 3.94 A): 4 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HB3 LYS 34 + HG2 PRO 33 OK 74 99 75 100 3.4-6.7 2.9/10995=26...(45) HB3 LYS 34 + HG3 PRO 33 OK 22 86 25 100 3.8-7.2 4.1/6159=24, 427/2.3=23...(54) HB3 GLU 37 - HG2 PRO 33 poor 18 92 20 - 4.2-10.0 HB2 GLU 37 - HG2 PRO 33 poor 15 95 35 45 3.5-8.6 443/3.8=11, 459/2.3=7...(16) HB2 GLU 37 - HG3 PRO 33 far 12 81 15 - 4.7-10.3 HB3 GLU 37 - HG3 PRO 33 far 4 78 5 - 5.4-11.7 Violated in 0 structures by 0.00 A. Peak 468 from aliabs.peaks (2.43, 2.10, 27.24 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.7 2.3=100 HG2 MET 68 - HG2 PRO 33 far 0 100 0 - 7.4-16.1 HG2 MET 68 - HG3 PRO 33 far 0 89 0 - 8.0-16.2 Violated in 0 structures by 0.00 A. Peak 469 from aliabs.peaks (2.10, 2.10, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 33 + HG2 PRO 33 OK 100 100 - 100 HG3 PRO 33 + HG3 PRO 33 OK 83 83 - 100 Peak 470 from aliabs.peaks (2.09, 2.10, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 33 + HG2 PRO 33 OK 97 97 - 100 HG3 PRO 33 + HG3 PRO 33 OK 90 90 - 100 Reference assignment not found: HG3 PRO 33 - HG2 PRO 33 Peak 471 from aliabs.peaks (4.05, 2.10, 27.24 ppm; 3.79 A): 3 out of 13 assignments used, quality = 1.00: * HD2 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-2.7 2.3=100 HA LYS 34 + HG2 PRO 33 OK 64 81 80 99 4.0-5.9 3.0/6159=31, ~6158=30...(41) HA LYS 34 - HG3 PRO 33 poor 13 66 20 - 4.3-6.3 HA LEU 26 - HG2 PRO 33 far 5 98 5 - 5.1-15.7 HA LEU 26 - HG3 PRO 33 far 0 85 0 - 5.7-16.3 HA GLU 37 - HG2 PRO 33 far 0 65 0 - 6.1-10.2 HA GLU 37 - HG3 PRO 33 far 0 53 0 - 7.0-11.7 HA LYS 123 - HG2 PRO 33 far 0 76 0 - 7.7-26.1 HA LYS 24 - HG2 PRO 33 far 0 100 0 - 8.7-15.6 HA LYS 24 - HG3 PRO 33 far 0 89 0 - 8.7-16.5 HA LYS 123 - HG3 PRO 33 far 0 62 0 - 9.2-27.3 HA GLN 25 - HG2 PRO 33 far 0 100 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 472 from aliabs.peaks (4.09, 2.10, 27.24 ppm; 3.72 A): 3 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG2 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 33 + HG3 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 66 83 80 99 4.0-5.9 464/2.3=30, 3.0/6159=30...(41) HA LYS 34 - HG3 PRO 33 poor 14 68 20 - 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 474 from aliabs.peaks (4.41, 2.09, 27.24 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 33 + HG3 PRO 33 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 33 + HG2 PRO 33 OK 90 90 100 100 3.9-4.0 3.8=100 HA ASP 30 - HG3 PRO 33 far 4 81 5 - 4.4-12.5 HA ASP 30 - HG2 PRO 33 far 0 66 0 - 5.7-12.5 Violated in 0 structures by 0.00 A. Peak 475 from aliabs.peaks (2.04, 2.09, 27.24 ppm; 3.94 A): 4 out of 8 assignments used, quality = 1.00: * HB2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HB3 LYS 34 + HG2 PRO 33 OK 64 86 75 100 3.4-6.7 4.1/6159=24...(45) HB3 LYS 34 + HG3 PRO 33 OK 25 99 25 100 3.8-7.2 2.9/10997=25, 427/2.3=23...(54) HB3 GLU 37 - HG2 PRO 33 poor 16 78 20 - 4.2-10.0 HB2 GLU 37 - HG3 PRO 33 far 14 95 15 - 4.7-10.3 HB2 GLU 37 - HG2 PRO 33 poor 12 81 35 44 3.5-8.6 443/3.8=11, 459/2.3=7...(15) HB3 GLU 37 - HG3 PRO 33 far 5 92 5 - 5.4-11.7 Violated in 0 structures by 0.00 A. Peak 476 from aliabs.peaks (2.43, 2.09, 27.24 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-2.7 2.3=100 HG2 MET 68 - HG2 PRO 33 far 0 89 0 - 7.4-16.1 HG2 MET 68 - HG3 PRO 33 far 0 100 0 - 8.0-16.2 Violated in 0 structures by 0.00 A. Peak 477 from aliabs.peaks (2.10, 2.09, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 33 + HG3 PRO 33 OK 97 97 - 100 HG2 PRO 33 + HG2 PRO 33 OK 90 90 - 100 Reference assignment not found: HG2 PRO 33 - HG3 PRO 33 Peak 478 from aliabs.peaks (2.09, 2.09, 27.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 33 + HG3 PRO 33 OK 100 100 - 100 HG2 PRO 33 + HG2 PRO 33 OK 83 83 - 100 Peak 479 from aliabs.peaks (4.05, 2.09, 27.24 ppm; 3.88 A): 3 out of 13 assignments used, quality = 1.00: * HD2 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 53 66 80 100 4.0-5.9 ~6158=31, 3.0/6159=31...(42) HA LYS 34 - HG3 PRO 33 poor 16 81 20 - 4.3-6.3 HA LEU 26 - HG2 PRO 33 far 4 85 5 - 5.1-15.7 HA LEU 26 - HG3 PRO 33 far 0 98 0 - 5.7-16.3 HA GLU 37 - HG2 PRO 33 far 0 53 0 - 6.1-10.2 HA GLU 37 - HG3 PRO 33 far 0 65 0 - 7.0-11.7 HA LYS 123 - HG2 PRO 33 far 0 62 0 - 7.7-26.1 HA LYS 24 - HG2 PRO 33 far 0 89 0 - 8.7-15.6 HA LYS 24 - HG3 PRO 33 far 0 100 0 - 8.7-16.5 HA LYS 123 - HG3 PRO 33 far 0 76 0 - 9.2-27.3 HA GLN 25 - HG2 PRO 33 far 0 89 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 480 from aliabs.peaks (4.09, 2.09, 27.24 ppm; 3.82 A): 3 out of 4 assignments used, quality = 1.00: * HD3 PRO 33 + HG3 PRO 33 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 33 + HG2 PRO 33 OK 90 90 100 100 2.3-3.0 2.3=100 HA LYS 34 + HG2 PRO 33 OK 54 68 80 100 4.0-5.9 464/2.3=32, ~6158=30...(42) HA LYS 34 - HG3 PRO 33 poor 17 83 20 - 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 483 from aliabs.peaks (4.07, 4.07, 57.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HA LYS 34 OK 100 100 - 100 HA LEU 26 + HA LEU 26 OK 78 78 - 100 HA LEU 132 + HA LEU 132 OK 70 70 - 100 Peak 484 from aliabs.peaks (1.96, 4.07, 57.19 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 132 + HA LEU 132 OK 42 42 100 100 2.3-3.0 2.9=100 HB2 LYS 34 - HA LEU 26 far 13 86 15 - 4.0-14.4 HB ILE 136 - HA LEU 132 far 0 37 0 - 5.0-6.6 HB ILE 56 - HA LEU 26 far 0 54 0 - 5.9-11.7 HG2 PRO 12 - HA LEU 26 far 0 74 0 - 8.6-21.4 Violated in 0 structures by 0.00 A. Peak 485 from aliabs.peaks (2.03, 4.07, 57.19 ppm; 3.07 A): 3 out of 14 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 37 + HA LYS 34 OK 83 100 100 84 1.6-4.4 3.0/10918=33, 10766=28...(14) HB3 GLU 37 + HA LYS 34 OK 71 99 90 80 2.7-5.7 3.0/10918=33, 10766=26...(11) HB3 LYS 34 - HA LEU 26 far 4 86 5 - 3.8-15.3 QE MET 113 - HA LEU 132 far 4 39 10 - 3.9-5.5 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.4-5.8 HB VAL 63 - HA LEU 26 far 0 50 0 - 5.8-11.4 HB2 GLU 37 - HA LEU 26 far 0 85 0 - 6.3-12.5 HB2 PRO 33 - HA LEU 26 far 0 82 0 - 6.8-15.6 QE MET 59 - HA LEU 26 far 0 59 0 - 7.8-14.5 HB3 GLU 37 - HA LEU 26 far 0 83 0 - 7.8-13.3 HB3 GLN 62 - HA LEU 26 far 0 43 0 - 8.1-14.3 HG3 GLU 122 - HA LYS 34 far 0 87 0 - 9.0-24.6 HG3 GLU 122 - HA LEU 132 far 0 55 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 486 from aliabs.peaks (1.51, 4.07, 57.19 ppm; 3.30 A): 4 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.0-4.2 4.0=57, 6166/3.0=54...(34) QB ALA 134 + HA LEU 132 OK 41 44 100 93 4.2-4.7 10425/2.8=39...(12) HB3 LEU 29 + HA LEU 26 OK 30 56 65 82 2.1-7.3 3.0/9769=32...(18) HB2 LEU 29 + HA LEU 26 OK 24 50 60 81 3.3-7.0 3.0/9769=32...(17) HG2 LYS 34 - HA LEU 26 far 9 86 10 - 4.4-15.1 HB2 LYS 123 - HA LYS 34 far 0 99 0 - 5.0-20.1 HG3 PRO 57 - HA LEU 26 far 0 78 0 - 7.3-13.2 HB2 LEU 29 - HA LYS 34 far 0 65 0 - 8.4-14.5 HB3 LEU 29 - HA LYS 34 far 0 73 0 - 8.9-13.9 HG3 LYS 85 - HA LEU 132 far 0 48 0 - 9.2-12.2 HB2 LYS 123 - HA LEU 26 far 0 83 0 - 9.4-16.0 Violated in 8 structures by 0.10 A. Peak 487 from aliabs.peaks (1.63, 4.07, 57.19 ppm; 3.93 A): 2 out of 11 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.4-4.2 4.0=97, 6167/3.0=76...(36) HB3 LEU 26 + HA LEU 26 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 LYS 34 - HA LEU 26 poor 17 86 20 - 2.8-13.4 HB3 LEU 26 - HA LYS 34 far 13 87 15 - 4.7-15.0 HD2 LYS 24 - HA LEU 26 far 0 86 0 - 5.9-9.7 HB3 LEU 64 - HA LEU 26 far 0 86 0 - 7.4-13.0 HB2 LEU 97 - HA LEU 26 far 0 59 0 - 8.2-15.6 HG2 ARG 124 - HA LYS 34 far 0 68 0 - 8.5-21.6 HB2 PRO 57 - HA LEU 26 far 0 45 0 - 8.5-15.5 HG2 ARG 140 - HA LEU 132 far 0 41 0 - 8.7-10.9 HG2 ARG 124 - HA LEU 132 far 0 41 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 488 from aliabs.peaks (1.79, 4.07, 57.19 ppm; 3.69 A): 4 out of 23 assignments used, quality = 0.99: * HD2 LYS 34 + HA LYS 34 OK 90 100 90 100 2.1-5.3 4.7=47, 2.9/486=33...(37) HD3 LYS 34 + HA LYS 34 OK 74 99 75 100 3.5-5.4 4.7=47, 2.9/486=33...(36) HD2 LYS 34 + HA LEU 26 OK 42 86 65 75 2.0-13.0 538=18, 1.8/549=13...(31) HD3 LYS 34 + HA LEU 26 OK 40 83 65 75 2.7-13.6 549=17, 1.8/538=14...(30) HD3 LYS 36 - HA LYS 34 poor 19 63 55 56 2.8-6.7 10800/10582=18...(9) HB3 ARG 35 - HA LEU 26 poor 19 52 40 91 1.9-8.9 2.9/10864=24, 2.9/241=20...(35) HB ILE 83 - HA LEU 132 poor 18 46 40 - 4.5-6.0 HG LEU 39 - HA LEU 26 poor 13 63 20 - 4.5-8.0 HG LEU 39 - HA LYS 34 far 8 81 10 - 4.9-7.2 HB3 MET 68 - HA LEU 26 far 7 45 15 - 3.7-9.2 HB2 LYS 24 - HA LEU 26 far 3 61 5 - 4.4-8.1 HB3 ARG 35 - HA LYS 34 far 0 68 0 - 5.8-6.6 HD3 LYS 36 - HA LEU 26 far 0 47 0 - 6.4-10.9 HG2 PRO 57 - HA LEU 26 far 0 84 0 - 7.0-14.3 HB2 ARG 124 - HA LYS 34 far 0 87 0 - 7.8-23.6 HB3 LEU 72 - HA LEU 26 far 0 74 0 - 7.8-14.0 HB3 MET 59 - HA LEU 26 far 0 72 0 - 8.0-14.3 HB3 MET 68 - HA LYS 34 far 0 60 0 - 8.1-14.7 HG LEU 72 - HA LEU 26 far 0 81 0 - 8.4-13.1 HB2 LYS 24 - HA LYS 34 far 0 78 0 - 8.4-17.2 HB2 ARG 124 - HA LEU 26 far 0 69 0 - 9.3-18.2 HB3 ARG 145 - HA LEU 132 far 0 70 0 - 9.7-23.1 HD3 LYS 86 - HA LEU 132 far 0 68 0 - 9.8-12.5 Violated in 6 structures by 0.08 A. Peak 489 from aliabs.peaks (1.80, 4.07, 57.19 ppm; 3.69 A): 6 out of 21 assignments used, quality = 1.00: HD2 LYS 34 + HA LYS 34 OK 89 99 90 100 2.1-5.3 4.7=47, 2.9/486=33...(36) * HD3 LYS 34 + HA LYS 34 OK 75 100 75 100 3.5-5.4 4.7=47, 2.9/486=33...(36) HD3 LYS 34 + HA LEU 26 OK 42 86 65 75 2.7-13.6 549=17, 1.8/538=14...(30) HD2 LYS 34 + HA LEU 26 OK 40 83 65 74 2.0-13.0 538=18, 1.8/549=13...(31) HB VAL 80 + HA LEU 132 OK 37 37 100 100 3.6-4.3 2.1/8748=80...(21) HD3 LYS 36 + HA LYS 34 OK 29 81 55 65 2.8-6.7 10800/10582=27...(10) HG LEU 39 - HA LEU 26 poor 9 47 20 - 4.5-8.0 HB3 MET 68 - HA LEU 26 far 9 61 15 - 3.7-9.2 HG LEU 39 - HA LYS 34 far 6 63 10 - 4.9-7.2 HB2 LYS 24 - HA LEU 26 far 4 74 5 - 4.4-8.1 HD3 LYS 36 - HA LEU 26 far 0 63 0 - 6.4-10.9 HG2 PRO 57 - HA LEU 26 far 0 86 0 - 7.0-14.3 HB2 ARG 124 - HA LYS 34 far 0 97 0 - 7.8-23.6 HB3 LEU 72 - HA LEU 26 far 0 82 0 - 7.8-14.0 HB3 MET 59 - HA LEU 26 far 0 59 0 - 8.0-14.3 HB3 MET 68 - HA LYS 34 far 0 78 0 - 8.1-14.7 HG LEU 72 - HA LEU 26 far 0 70 0 - 8.4-13.1 HB2 LYS 24 - HA LYS 34 far 0 92 0 - 8.4-17.2 HB2 ARG 124 - HA LEU 26 far 0 79 0 - 9.3-18.2 HB3 ARG 145 - HA LEU 132 far 0 66 0 - 9.7-23.1 HD3 LYS 86 - HA LEU 132 far 0 70 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 490 from aliabs.peaks (3.05, 4.07, 57.19 ppm; 5.75 A): 8 out of 16 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.0-6.7 6.2=80, 3.7/487=53...(35) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.7-6.5 6.2=80, 3.7/487=53...(34) HB2 TYR 27 + HA LEU 26 OK 82 85 100 97 5.5-6.5 6096/3.6=50, ~297=30...(19) HB3 ASP 65 + HA LEU 26 OK 64 75 100 85 2.1-6.6 10565/3.8=26...(18) HE2 LYS 34 + HA LEU 26 OK 56 86 75 87 1.8-14.9 2.9/538=18, 2.9/549=17...(22) HE3 LYS 34 + HA LEU 26 OK 52 85 70 87 3.2-15.6 2.9/538=18, 2.9/549=17...(21) HB2 PHE 67 + HA LYS 34 OK 32 60 75 71 3.7-10.6 524/4.0=15, 534/4.0=15...(12) HB2 PHE 67 + HA LEU 26 OK 29 45 100 63 2.4-6.9 3.7/492=18, 10564/4.0=16...(17) HB3 ASP 30 - HA LEU 26 poor 15 70 55 38 4.7-9.2 3.8/492=17, 10824/8086=9...(7) HA2 GLY 78 - HA LEU 132 far 0 42 0 - 7.3-9.8 HB3 ASP 30 - HA LYS 34 far 0 89 0 - 7.9-13.1 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 8.0-13.2 HB3 ASP 65 - HA LYS 34 far 0 93 0 - 8.3-15.0 HD3 ARG 49 - HA LEU 132 far 0 44 0 - 9.3-15.2 HE2 LYS 86 - HA LEU 132 far 0 65 0 - 9.6-13.0 HE3 LYS 86 - HA LEU 132 far 0 66 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 491 from aliabs.peaks (3.06, 4.07, 57.19 ppm; 5.76 A): 6 out of 14 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.7-6.5 6.2=81, 3.7/487=53...(32) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 4.0-6.7 6.2=81, 3.7/487=53...(34) HB2 TYR 27 + HA LEU 26 OK 83 86 100 97 5.5-6.5 6096/3.6=50, ~297=30...(20) HB3 ASP 65 + HA LEU 26 OK 57 69 100 83 2.1-6.6 10565/3.8=26...(18) HE2 LYS 34 + HA LEU 26 OK 55 85 75 87 1.8-14.9 2.9/538=18, 2.9/549=17...(22) HE3 LYS 34 + HA LEU 26 OK 52 86 70 87 3.2-15.6 2.9/538=18, 2.9/549=17...(21) HB3 ASP 30 - HA LEU 26 poor 16 77 55 39 4.7-9.2 3.8/492=17...(7) HA2 GLY 78 - HA LEU 132 far 0 50 0 - 7.3-9.8 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 7.9-13.1 HB2 TYR 27 - HA LYS 34 far 0 100 0 - 8.0-13.2 HB3 ASP 65 - HA LYS 34 far 0 87 0 - 8.3-15.0 HD3 ARG 49 - HA LEU 132 far 0 51 0 - 9.3-15.2 HE2 LYS 86 - HA LEU 132 far 0 68 0 - 9.6-13.0 HE3 LYS 86 - HA LEU 132 far 0 69 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 494 from aliabs.peaks (4.07, 1.96, 31.69 ppm; 3.63 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 26 - HB2 LYS 34 poor 19 96 20 - 4.0-14.4 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 5.2-7.5 HD2 PRO 33 - HB2 LYS 34 far 0 81 0 - 5.3-7.3 HA GLN 25 - HB2 LYS 34 far 0 89 0 - 6.9-17.7 HA LYS 24 - HB3 PRO 98 far 0 51 0 - 7.0-19.1 HA GLU 90 - HB3 PRO 98 far 0 73 0 - 7.0-14.5 HA LYS 24 - HB2 LYS 34 far 0 78 0 - 7.7-15.5 HA GLN 25 - HB3 PRO 98 far 0 59 0 - 7.8-16.0 HA VAL 53 - HB3 MET 11 far 0 77 0 - 8.6-27.5 HA LYS 24 - HB3 MET 11 far 0 54 0 - 8.8-24.6 HA GLN 25 - HB3 MET 11 far 0 64 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 495 from aliabs.peaks (1.96, 1.96, 31.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HB2 LYS 34 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 79 79 - 100 HB3 PRO 98 + HB3 PRO 98 OK 66 66 - 100 Peak 496 from aliabs.peaks (2.03, 1.96, 31.69 ppm; 2.85 A): 3 out of 17 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 + HB3 PRO 98 OK 64 64 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 43 43 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 LYS 34 poor 20 100 20 - 3.5-6.7 QE MET 59 - HB3 PRO 98 poor 12 49 25 - 4.0-8.3 HB3 GLN 62 - HB3 PRO 98 far 5 35 15 - 3.3-8.9 HB3 GLU 37 - HB2 LYS 34 far 5 99 5 - 4.1-7.1 HB3 GLN 62 - HB3 MET 11 far 2 38 5 - 3.8-14.0 HG3 PRO 98 - HB3 MET 11 far 0 46 0 - 4.9-17.8 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 5.8-7.6 HG2 PRO 98 - HB3 MET 11 far 0 68 0 - 5.9-16.8 QE MET 59 - HB3 MET 11 far 0 52 0 - 6.0-16.1 HB VAL 63 - HB3 MET 11 far 0 44 0 - 7.3-16.6 HG3 GLU 122 - HB2 LYS 34 far 0 87 0 - 8.2-25.4 HB VAL 63 - HB3 PRO 98 far 0 41 0 - 8.6-12.0 HB3 GLU 90 - HB3 PRO 98 far 0 41 0 - 8.8-16.6 HB2 GLU 90 - HB3 PRO 98 far 0 64 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 497 from aliabs.peaks (1.51, 1.96, 31.69 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 101 + HB3 PRO 98 OK 59 62 95 100 2.5-5.5 9141/1.8=37, 9138/3.0=32...(42) HB2 LYS 123 - HB2 LYS 34 far 15 99 15 - 4.5-20.6 HG13 ILE 101 - HB3 MET 11 far 3 67 5 - 4.8-18.6 HB2 LEU 29 - HB2 LYS 34 far 0 65 0 - 6.4-15.1 HB3 LEU 29 - HB2 LYS 34 far 0 73 0 - 6.6-14.3 HG3 PRO 57 - HB3 PRO 98 far 0 66 0 - 7.4-12.2 HG3 PRO 57 - HB3 MET 11 far 0 71 0 - 7.9-18.0 HB2 GLU 122 - HB2 LYS 34 far 0 78 0 - 8.5-25.1 HB2 LEU 29 - HB3 PRO 98 far 0 41 0 - 9.1-18.9 HB3 LEU 29 - HB3 PRO 98 far 0 47 0 - 9.3-17.3 Violated in 0 structures by 0.00 A. Peak 498 from aliabs.peaks (1.63, 1.96, 31.69 ppm; 3.67 A): 3 out of 15 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 26 + HB2 LYS 34 OK 42 87 55 87 2.8-16.0 3.2/10584=17...(39) HB2 LEU 97 + HB3 PRO 98 OK 24 49 50 100 4.5-7.5 ~9108=32, ~9107=30...(57) HD2 LYS 24 - HB3 PRO 98 far 7 74 10 - 4.2-20.4 HB2 LEU 97 - HB3 MET 11 far 0 52 0 - 5.5-19.0 HB3 LEU 64 - HB3 PRO 98 far 0 74 0 - 5.9-9.1 HB2 PRO 57 - HB3 MET 11 far 0 40 0 - 6.0-19.3 HB2 PRO 57 - HB3 PRO 98 far 0 37 0 - 6.3-13.7 HG2 ARG 124 - HB2 LYS 34 far 0 68 0 - 6.6-22.3 HD2 LYS 24 - HB3 MET 11 far 0 79 0 - 7.1-24.0 HD2 LYS 24 - HB2 LYS 34 far 0 100 0 - 8.6-18.4 HB3 LEU 64 - HB3 MET 11 far 0 79 0 - 8.6-17.2 HG LEU 108 - HB3 PRO 98 far 0 52 0 - 8.8-12.1 HB2 LYS 114 - HB3 MET 11 far 0 54 0 - 8.9-26.5 HG3 ARG 144 - HB3 MET 11 far 0 71 0 - 9.5-39.1 Violated in 0 structures by 0.00 A. Peak 499 from aliabs.peaks (1.79, 1.96, 31.69 ppm; 3.88 A): 3 out of 20 assignments used, quality = 1.00: * HD2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.0-4.1 3.4=100 HD3 LYS 34 + HB2 LYS 34 OK 99 99 100 100 2.2-4.1 3.4=100 HB2 MET 11 + HB3 MET 11 OK 52 52 100 100 1.8-1.8 1.8=100 HG LEU 39 - HB2 LYS 34 poor 18 81 40 55 4.4-8.7 10757/8098=20, ~10872=9...(13) HB3 MET 59 - HB3 PRO 98 poor 15 61 25 - 4.5-7.2 HB2 LYS 24 - HB3 PRO 98 far 8 51 15 - 4.6-18.6 HB3 ARG 35 - HB2 LYS 34 far 3 68 5 - 5.4-7.6 HD3 LYS 36 - HB2 LYS 34 far 3 63 5 - 5.1-7.7 HB3 MET 68 - HB2 LYS 34 far 3 60 5 - 5.4-14.2 HB2 MET 11 - HB3 PRO 98 far 2 49 5 - 4.9-18.9 HB2 LYS 24 - HB2 LYS 34 far 0 78 0 - 5.7-17.6 HB2 ARG 124 - HB2 LYS 34 far 0 87 0 - 6.1-24.3 HB3 ARG 145 - HB3 MET 11 far 0 78 0 - 6.2-36.0 HB3 MET 59 - HB3 MET 11 far 0 65 0 - 7.0-14.5 HB2 LYS 24 - HB3 MET 11 far 0 54 0 - 7.1-23.9 HB3 ARG 55 - HB3 MET 11 far 0 72 0 - 7.2-22.4 HG2 PRO 57 - HB3 MET 11 far 0 77 0 - 8.1-19.6 HG2 PRO 57 - HB3 PRO 98 far 0 72 0 - 8.6-13.7 HG LEU 72 - HB3 PRO 98 far 0 69 0 - 9.0-15.9 HB3 LEU 72 - HB2 LYS 34 far 0 92 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 500 from aliabs.peaks (1.80, 1.96, 31.69 ppm; 3.91 A): 3 out of 19 assignments used, quality = 1.00: * HD3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-4.1 3.4=100 HD2 LYS 34 + HB2 LYS 34 OK 99 99 100 100 2.0-4.1 3.4=100 HB2 MET 11 + HB3 MET 11 OK 65 65 100 100 1.8-1.8 1.8=100 HG LEU 39 - HB2 LYS 34 poor 13 63 40 52 4.4-8.7 10757/8098=14, ~10872=10...(14) HB3 MET 59 - HB3 PRO 98 poor 12 49 25 - 4.5-7.2 HB2 LYS 24 - HB3 PRO 98 far 9 62 15 - 4.6-18.6 HD3 LYS 36 - HB2 LYS 34 far 4 81 5 - 5.1-7.7 HB3 MET 68 - HB2 LYS 34 far 4 78 5 - 5.4-14.2 HB2 MET 11 - HB3 PRO 98 far 3 61 5 - 4.9-18.9 HB2 LYS 24 - HB2 LYS 34 far 0 92 0 - 5.7-17.6 HB2 ARG 124 - HB2 LYS 34 far 0 97 0 - 6.1-24.3 HB3 ARG 145 - HB3 MET 11 far 0 74 0 - 6.2-36.0 HB3 MET 59 - HB3 MET 11 far 0 52 0 - 7.0-14.5 HB2 LYS 24 - HB3 MET 11 far 0 67 0 - 7.1-23.9 HB3 ARG 55 - HB3 MET 11 far 0 62 0 - 7.2-22.4 HG2 PRO 57 - HB3 MET 11 far 0 79 0 - 8.1-19.6 HG2 PRO 57 - HB3 PRO 98 far 0 74 0 - 8.6-13.7 HG LEU 72 - HB3 PRO 98 far 0 59 0 - 9.0-15.9 HB3 LEU 72 - HB2 LYS 34 far 0 99 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 501 from aliabs.peaks (3.05, 1.96, 31.69 ppm; 6.58 A): 3 out of 11 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.1 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.2 4.6=100 HB2 PHE 67 + HB2 LYS 34 OK 47 60 80 98 1.5-11.4 4.4/9796=70...(17) HB3 ASP 30 - HB2 LYS 34 poor 18 89 20 - 7.4-13.5 HB3 ASP 65 - HB2 LYS 34 poor 9 93 30 32 5.6-15.2 10564/10584=9...(6) HB2 HIS 10 - HB3 PRO 98 far 7 66 10 - 7.1-21.3 HB2 TYR 27 - HB3 MET 11 far 4 77 5 - 7.8-24.3 HB2 HIS 10 - HB3 MET 11 lone 2 71 100 3 4.7-7.3 HB3 ASP 65 - HB3 PRO 98 far 0 64 0 - 8.2-14.8 HB2 TYR 27 - HB2 LYS 34 far 0 100 0 - 8.7-14.9 HB3 TRP 88 - HB3 PRO 98 far 0 56 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 502 from aliabs.peaks (3.06, 1.96, 31.69 ppm; 6.58 A): 2 out of 12 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.2 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.1-5.1 4.6=100 HB3 ASP 30 - HB2 LYS 34 poor 19 95 20 - 7.4-13.5 HB3 HIS 10 - HB3 PRO 98 poor 9 43 20 - 5.8-22.8 HB3 ASP 65 - HB2 LYS 34 poor 8 87 30 30 5.6-15.2 10564/10584=8...(6) HB2 HIS 10 - HB3 PRO 98 far 6 61 10 - 7.1-21.3 HB2 TYR 27 - HB3 MET 11 far 4 79 5 - 7.8-24.3 HB2 HIS 10 - HB3 MET 11 lone 2 65 100 3 4.7-7.3 HB3 HIS 10 - HB3 MET 11 lone 1 46 100 3 4.5-6.9 HB3 ASP 65 - HB3 PRO 98 far 0 58 0 - 8.2-14.8 HB2 TYR 27 - HB2 LYS 34 far 0 100 0 - 8.7-14.9 HB3 TRP 88 - HB3 PRO 98 far 0 62 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 505 from aliabs.peaks (4.07, 2.03, 31.69 ppm; 4.27 A): 5 out of 12 assignments used, quality = 1.00: * HA LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 34 + HB2 PRO 33 OK 95 95 100 100 5.4-5.8 ~6158=45, ~6156=42...(33) HD3 PRO 33 + HB2 PRO 33 OK 74 74 100 100 3.0-3.9 3.0=100 HD2 PRO 33 + HB2 PRO 33 OK 72 72 100 100 3.0-3.9 3.0=100 HD2 PRO 33 + HB3 LYS 34 OK 48 81 60 100 4.9-7.2 433/4.1=36, 427=26...(45) HA LEU 26 - HB3 LYS 34 far 14 96 15 - 3.8-15.3 HD3 PRO 33 - HB3 LYS 34 far 12 83 15 - 4.9-7.4 HA LYS 24 - HB2 PRO 33 far 0 70 0 - 6.8-17.5 HA LEU 26 - HB2 PRO 33 far 0 88 0 - 6.8-15.6 HA LYS 24 - HB3 LYS 34 far 0 78 0 - 7.6-15.8 HA GLN 25 - HB3 LYS 34 far 0 89 0 - 8.4-18.2 HA GLN 25 - HB2 PRO 33 far 0 80 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 506 from aliabs.peaks (1.96, 2.03, 31.69 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 34 - HB2 PRO 33 far 0 95 0 - 5.8-7.6 HB3 GLU 75 - HB3 LYS 34 far 0 90 0 - 9.4-22.8 Violated in 0 structures by 0.00 A. Peak 507 from aliabs.peaks (2.03, 2.03, 31.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 34 + HB3 LYS 34 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 92 92 - 100 Peak 508 from aliabs.peaks (1.51, 2.03, 31.69 ppm; 4.05 A): 1 out of 9 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 LYS 34 - HB2 PRO 33 poor 19 95 20 - 4.4-6.6 HB2 LYS 123 - HB3 LYS 34 lone 0 99 30 0 4.0-19.9 HB2 LEU 29 - HB3 LYS 34 far 0 65 0 - 7.2-15.4 HB3 LEU 29 - HB3 LYS 34 far 0 73 0 - 7.3-13.9 HB3 LEU 29 - HB2 PRO 33 far 0 65 0 - 8.1-14.5 HB2 LEU 29 - HB2 PRO 33 far 0 58 0 - 8.3-15.5 HB2 LYS 123 - HB2 PRO 33 far 0 93 0 - 9.0-23.8 HB2 GLU 122 - HB3 LYS 34 far 0 78 0 - 9.9-24.7 Violated in 0 structures by 0.00 A. Peak 509 from aliabs.peaks (1.63, 2.03, 31.69 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 34 + HB2 PRO 33 OK 33 95 35 100 4.9-7.2 6167/4.3=56...(41) HB3 LEU 26 - HB3 LYS 34 poor 17 87 20 - 3.3-16.8 HG2 ARG 124 - HB3 LYS 34 far 0 68 0 - 6.3-21.2 HB3 LEU 26 - HB2 PRO 33 far 0 78 0 - 7.3-16.5 HD2 LYS 24 - HB3 LYS 34 far 0 100 0 - 9.0-19.1 Violated in 0 structures by 0.00 A. Peak 510 from aliabs.peaks (1.79, 2.03, 31.69 ppm; 4.42 A): 3 out of 14 assignments used, quality = 1.00: * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.1-4.2 3.4=100 HD3 LYS 34 + HB3 LYS 34 OK 99 99 100 100 2.0-4.2 3.4=100 HD3 LYS 36 + HB2 PRO 33 OK 22 55 50 80 4.0-7.2 ~10615=21, ~10999=21...(16) HD3 LYS 34 - HB2 PRO 33 far 9 93 10 - 3.7-8.6 HG LEU 39 - HB3 LYS 34 far 8 81 10 - 4.7-9.1 HD2 LYS 34 - HB2 PRO 33 far 5 95 5 - 4.3-8.4 HB2 ARG 124 - HB3 LYS 34 far 4 87 5 - 5.8-23.3 HB3 ARG 35 - HB3 LYS 34 far 3 68 5 - 5.3-7.7 HD3 LYS 36 - HB3 LYS 34 far 3 63 5 - 5.5-8.2 HB3 MET 68 - HB3 LYS 34 far 0 60 0 - 6.2-15.2 HB3 ARG 35 - HB2 PRO 33 far 0 60 0 - 6.4-9.6 HB2 LYS 24 - HB3 LYS 34 far 0 78 0 - 6.6-18.1 HG LEU 39 - HB2 PRO 33 far 0 72 0 - 8.9-10.9 HB2 LYS 24 - HB2 PRO 33 far 0 70 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 511 from aliabs.peaks (1.80, 2.03, 31.69 ppm; 4.43 A): 3 out of 12 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 99 99 100 100 2.1-4.2 3.4=100 HD3 LYS 36 + HB2 PRO 33 OK 30 72 50 83 4.0-7.2 9790/2.3=30, ~10615=21...(16) HD3 LYS 34 - HB2 PRO 33 far 9 95 10 - 3.7-8.6 HG LEU 39 - HB3 LYS 34 far 6 63 10 - 4.7-9.1 HB2 ARG 124 - HB3 LYS 34 far 5 97 5 - 5.8-23.3 HD2 LYS 34 - HB2 PRO 33 far 5 93 5 - 4.3-8.4 HD3 LYS 36 - HB3 LYS 34 far 4 81 5 - 5.5-8.2 HB3 MET 68 - HB3 LYS 34 far 0 78 0 - 6.2-15.2 HB2 LYS 24 - HB3 LYS 34 far 0 92 0 - 6.6-18.1 HG LEU 39 - HB2 PRO 33 far 0 55 0 - 8.9-10.9 HB2 LYS 24 - HB2 PRO 33 far 0 84 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 512 from aliabs.peaks (3.05, 2.03, 31.69 ppm; 6.80 A): 5 out of 11 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-5.4 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.6-5.4 4.6=100 HE3 LYS 34 + HB2 PRO 33 OK 61 94 65 99 4.1-10.0 ~10807=74, 7.2/504=29...(24) HE2 LYS 34 + HB2 PRO 33 OK 56 95 60 99 5.6-9.9 ~10807=74, 7.2/504=29...(24) HB2 PHE 67 + HB3 LYS 34 OK 42 60 85 82 2.3-10.5 524/2.9=20, 534/2.9=19...(12) HB3 ASP 30 - HB3 LYS 34 poor 18 89 20 - 7.5-13.2 HB3 ASP 65 - HB3 LYS 34 far 9 93 10 - 7.1-16.1 HB3 ASP 30 - HB2 PRO 33 far 8 80 10 - 4.2-12.3 HB2 PHE 67 - HB2 PRO 33 far 5 53 10 - 6.0-13.8 HB2 TYR 27 - HB2 PRO 33 far 5 94 5 - 4.9-14.4 HB2 TYR 27 - HB3 LYS 34 far 0 100 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 513 from aliabs.peaks (3.06, 2.03, 31.69 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.6-5.4 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-5.4 4.6=100 HE3 LYS 34 + HB2 PRO 33 OK 61 95 65 99 4.1-10.0 ~10807=74, 7.2/504=29...(24) HE2 LYS 34 + HB2 PRO 33 OK 56 94 60 99 5.6-9.9 ~10807=74, 7.2/504=29...(24) HB3 ASP 30 - HB3 LYS 34 poor 19 95 20 - 7.5-13.2 HB3 ASP 30 - HB2 PRO 33 far 9 87 10 - 4.2-12.3 HB3 ASP 65 - HB3 LYS 34 far 9 87 10 - 7.1-16.1 HB2 TYR 27 - HB2 PRO 33 far 5 95 5 - 4.9-14.4 HB2 TYR 27 - HB3 LYS 34 far 0 100 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 516 from aliabs.peaks (4.07, 1.51, 25.32 ppm; 3.33 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.0-4.2 4.0=59, 3.0/6166=55...(35) HD2 PRO 33 + HG2 LYS 34 OK 61 81 80 94 3.0-6.2 433/6166=27, 527/1.8=21...(29) HD3 PRO 33 + HG2 LYS 34 OK 36 83 45 95 3.5-6.2 441/6166=24...(36) HA LEU 26 - HG2 LYS 34 far 10 96 10 - 4.4-15.1 HA LYS 24 - HG2 LYS 34 far 0 78 0 - 6.5-14.3 HA GLN 25 - HG2 LYS 34 far 0 89 0 - 7.8-17.9 Violated in 11 structures by 0.15 A. Peak 517 from aliabs.peaks (1.96, 1.51, 25.32 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 75 - HG2 LYS 34 far 0 90 0 - 8.4-25.3 Violated in 0 structures by 0.00 A. Peak 518 from aliabs.peaks (2.03, 1.51, 25.32 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 GLU 37 - HG2 LYS 34 far 10 100 10 - 4.9-8.2 HB2 PRO 33 - HG2 LYS 34 far 10 99 10 - 4.4-6.6 HB3 GLU 37 - HG2 LYS 34 far 0 99 0 - 6.1-8.5 HG3 GLU 122 - HG2 LYS 34 far 0 87 0 - 9.2-27.5 Violated in 0 structures by 0.00 A. Peak 519 from aliabs.peaks (1.51, 1.51, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 34 + HG2 LYS 34 OK 100 100 - 100 Peak 520 from aliabs.peaks (1.63, 1.51, 25.32 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 26 - HG2 LYS 34 far 0 87 0 - 4.5-16.8 HG2 ARG 124 - HG2 LYS 34 far 0 68 0 - 6.1-23.9 HD2 LYS 24 - HG2 LYS 34 far 0 100 0 - 7.7-17.7 Violated in 0 structures by 0.00 A. Peak 521 from aliabs.peaks (1.79, 1.51, 25.32 ppm; 3.15 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 63 0 - 5.7-8.8 HB3 ARG 35 - HG2 LYS 34 far 0 68 0 - 5.8-8.2 HB2 ARG 124 - HG2 LYS 34 far 0 87 0 - 6.0-26.0 HG LEU 39 - HG2 LYS 34 far 0 81 0 - 6.2-10.1 HB2 LYS 24 - HG2 LYS 34 far 0 78 0 - 6.3-17.1 HB3 MET 68 - HG2 LYS 34 far 0 60 0 - 6.3-15.0 Violated in 0 structures by 0.00 A. Peak 522 from aliabs.peaks (1.80, 1.51, 25.32 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 81 0 - 5.7-8.8 HB2 ARG 124 - HG2 LYS 34 far 0 97 0 - 6.0-26.0 HG LEU 39 - HG2 LYS 34 far 0 63 0 - 6.2-10.1 HB2 LYS 24 - HG2 LYS 34 far 0 92 0 - 6.3-17.1 HB3 MET 68 - HG2 LYS 34 far 0 78 0 - 6.3-15.0 Violated in 0 structures by 0.00 A. Peak 523 from aliabs.peaks (3.05, 1.51, 25.32 ppm; 4.21 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.9-3.9 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.0-4.1 3.7=100 HB2 PHE 67 + HG2 LYS 34 OK 29 60 65 75 2.4-13.1 4.4/9795=31, 534/1.8=13...(15) HB3 ASP 30 - HG2 LYS 34 far 4 89 5 - 5.2-12.2 HB3 ASP 65 - HG2 LYS 34 far 0 93 0 - 7.2-15.5 HB2 TYR 27 - HG2 LYS 34 far 0 100 0 - 7.3-14.9 Violated in 0 structures by 0.00 A. Peak 524 from aliabs.peaks (3.06, 1.51, 25.32 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.0-4.1 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 1.9-3.9 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 5 95 5 - 5.2-12.2 HB3 ASP 65 - HG2 LYS 34 far 0 87 0 - 7.2-15.5 HB2 TYR 27 - HG2 LYS 34 far 0 100 0 - 7.3-14.9 Violated in 0 structures by 0.00 A. Peak 527 from aliabs.peaks (4.07, 1.63, 25.32 ppm; 3.50 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 3.4-4.2 4.0=68, 3.0/6167=64...(35) HD2 PRO 33 + HG3 LYS 34 OK 70 81 90 96 2.9-6.3 433/6167=31, 516/1.8=24...(31) HD3 PRO 33 + HG3 LYS 34 OK 48 83 60 97 3.1-6.6 441/6167=28...(39) HA LEU 26 - HG3 LYS 34 far 14 96 15 - 2.8-13.4 HA LYS 24 - HG3 LYS 34 far 0 78 0 - 6.1-13.2 HA PRO 52 - HG3 LYS 48 far 0 41 0 - 6.4-9.0 HA GLN 25 - HG3 LYS 34 far 0 89 0 - 6.9-16.1 HD3 PRO 118 - HG3 LYS 48 far 0 69 0 - 7.9-13.3 Violated in 6 structures by 0.08 A. Peak 528 from aliabs.peaks (1.96, 1.63, 25.32 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 PRO 52 - HG3 LYS 48 far 0 50 0 - 6.7-9.8 HB3 PRO 52 - HG3 LYS 48 far 0 48 0 - 7.0-10.1 HB3 GLU 75 - HG3 LYS 34 far 0 90 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 529 from aliabs.peaks (2.03, 1.63, 25.32 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLU 37 - HG3 LYS 34 poor 15 100 30 52 4.8-8.5 10766/4.0=22, 29/2.9=14...(9) HB2 PRO 33 - HG3 LYS 34 far 10 99 10 - 4.9-7.2 HB2 PRO 52 - HG3 LYS 48 far 0 54 0 - 5.4-8.4 HB3 GLU 37 - HG3 LYS 34 far 0 99 0 - 6.1-8.3 HG3 GLU 122 - HG3 LYS 34 far 0 87 0 - 10.0-27.1 Violated in 0 structures by 0.00 A. Peak 530 from aliabs.peaks (1.51, 1.63, 25.32 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG3 LYS 34 far 0 65 0 - 5.3-12.8 HB3 LEU 29 - HG3 LYS 34 far 0 73 0 - 5.8-12.6 HB2 LYS 123 - HG3 LYS 34 far 0 99 0 - 6.4-21.9 Violated in 0 structures by 0.00 A. Peak 531 from aliabs.peaks (1.63, 1.63, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HG3 LYS 34 OK 100 100 - 100 HG3 LYS 48 + HG3 LYS 48 OK 70 70 - 100 Peak 532 from aliabs.peaks (1.79, 1.63, 25.32 ppm; 3.04 A): 2 out of 11 assignments used, quality = 1.00: * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 7 68 10 - 4.1-8.0 HG LEU 39 - HG3 LYS 34 far 0 81 0 - 5.1-9.5 HD3 LYS 36 - HG3 LYS 34 far 0 63 0 - 5.5-8.6 HB3 MET 68 - HG3 LYS 34 far 0 60 0 - 5.7-13.7 HB2 LYS 24 - HG3 LYS 34 far 0 78 0 - 6.3-15.5 HB2 ARG 124 - HG3 LYS 34 far 0 87 0 - 6.7-25.0 HG LEU 72 - HG3 LYS 34 far 0 97 0 - 9.3-18.3 HG2 PRO 57 - HG3 LYS 34 far 0 99 0 - 9.9-20.5 HB3 LEU 72 - HG3 LYS 34 far 0 92 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 533 from aliabs.peaks (1.80, 1.63, 25.32 ppm; 3.06 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HG LEU 39 - HG3 LYS 34 far 0 63 0 - 5.1-9.5 HD3 LYS 36 - HG3 LYS 34 far 0 81 0 - 5.5-8.6 HB3 MET 68 - HG3 LYS 34 far 0 78 0 - 5.7-13.7 HB2 LYS 24 - HG3 LYS 34 far 0 92 0 - 6.3-15.5 HB2 ARG 124 - HG3 LYS 34 far 0 97 0 - 6.7-25.0 HG LEU 72 - HG3 LYS 34 far 0 89 0 - 9.3-18.3 HG2 PRO 57 - HG3 LYS 34 far 0 100 0 - 9.9-20.5 HB3 LEU 72 - HG3 LYS 34 far 0 99 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 534 from aliabs.peaks (3.05, 1.63, 25.32 ppm; 3.96 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HB2 PHE 67 + HG3 LYS 34 OK 22 60 60 61 2.5-12.2 4.4/9798=26, 524/1.8=11...(13) HD3 ARG 49 - HG3 LYS 48 far 5 52 10 - 2.5-8.7 HB3 ASP 30 - HG3 LYS 34 far 4 89 5 - 5.3-10.9 HB3 ASP 65 - HG3 LYS 34 far 0 93 0 - 6.8-13.9 HB2 TYR 27 - HG3 LYS 34 far 0 100 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 535 from aliabs.peaks (3.06, 1.63, 25.32 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 6 60 10 - 2.5-8.7 HB3 ASP 30 - HG3 LYS 34 far 5 95 5 - 5.3-10.9 HB3 ASP 65 - HG3 LYS 34 far 0 87 0 - 6.8-13.9 HB2 TYR 27 - HG3 LYS 34 far 0 100 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 538 from aliabs.peaks (4.07, 1.79, 28.26 ppm; 3.52 A): 5 out of 12 assignments used, quality = 0.97: * HA LYS 34 + HD2 LYS 34 OK 80 100 80 100 2.1-5.3 4.7=41, 486/2.9=30...(36) HA LYS 34 + HD3 LYS 34 OK 53 97 55 100 3.5-5.4 4.7=41, 486/2.9=30...(36) HA LEU 26 + HD2 LYS 34 OK 43 96 65 70 2.0-13.0 488=14, 488/1.8=10...(31) HA LEU 26 + HD3 LYS 34 OK 37 90 60 69 2.7-13.6 488=12, 488/1.8=10...(30) HD2 PRO 33 + HD3 LYS 34 OK 21 75 30 95 3.5-7.2 516/2.9=18, 527/2.9=18...(47) HD3 PRO 33 - HD2 LYS 34 poor 17 83 20 - 3.9-8.1 HD2 PRO 33 - HD2 LYS 34 poor 16 81 20 - 3.8-6.5 HD3 PRO 33 - HD3 LYS 34 far 8 77 10 - 2.2-7.9 HA LYS 24 - HD2 LYS 34 far 4 78 5 - 4.3-13.0 HA GLN 25 - HD2 LYS 34 far 0 89 0 - 5.1-16.3 HA GLN 25 - HD3 LYS 34 far 0 83 0 - 5.3-16.6 HA LYS 24 - HD3 LYS 34 far 0 72 0 - 5.8-12.9 Violated in 6 structures by 0.10 A. Peak 539 from aliabs.peaks (1.96, 1.79, 28.26 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.0-4.1 3.4=96, 2.9/553=26...(45) HB2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.2-4.1 3.4=96, 499/1.8=25...(45) HB3 GLU 75 - HD2 LYS 34 far 0 90 0 - 7.7-24.4 HB3 GLU 75 - HD3 LYS 34 far 0 85 0 - 8.1-24.2 HB ILE 56 - HD2 LYS 34 far 0 71 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 540 from aliabs.peaks (2.03, 1.79, 28.26 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.1-4.2 3.4=100 HB3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.0-4.2 3.4=100 HB2 PRO 33 - HD3 LYS 34 far 9 94 10 - 3.7-8.6 HB2 PRO 33 - HD2 LYS 34 far 5 99 5 - 4.3-8.4 HB2 GLU 37 - HD3 LYS 34 far 5 96 5 - 4.7-9.5 HB2 GLU 37 - HD2 LYS 34 far 0 100 0 - 5.3-8.3 HB3 GLU 37 - HD3 LYS 34 far 0 95 0 - 6.2-9.2 HB3 GLU 37 - HD2 LYS 34 far 0 99 0 - 6.2-8.7 HG3 GLU 122 - HD2 LYS 34 far 0 87 0 - 7.9-26.7 HG3 GLU 122 - HD3 LYS 34 far 0 81 0 - 8.3-27.6 QE MET 59 - HD3 LYS 34 far 0 70 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 541 from aliabs.peaks (1.51, 1.79, 28.26 ppm; 3.03 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HB2 LYS 123 - HD2 LYS 34 far 10 99 10 - 4.0-22.0 HB3 LEU 29 - HD3 LYS 34 far 7 68 10 - 4.5-12.2 HB3 LEU 29 - HD2 LYS 34 far 4 73 5 - 4.4-12.5 HB2 LEU 29 - HD2 LYS 34 far 3 65 5 - 4.5-13.5 HB2 LEU 29 - HD3 LYS 34 far 3 60 5 - 3.9-13.3 HB2 LYS 123 - HD3 LYS 34 far 0 95 0 - 4.8-22.7 HB2 GLU 122 - HD2 LYS 34 far 0 78 0 - 8.8-26.7 HG3 PRO 57 - HD2 LYS 34 far 0 96 0 - 9.4-18.7 HB2 GLU 122 - HD3 LYS 34 far 0 72 0 - 10.0-27.6 Violated in 0 structures by 0.00 A. Peak 542 from aliabs.peaks (1.63, 1.79, 28.26 ppm; 3.07 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HB3 LEU 26 + HD2 LYS 34 OK 39 87 65 69 1.8-14.9 498/3.4=9, 3.0/549=8...(38) HB3 LEU 26 + HD3 LYS 34 OK 26 81 45 70 2.0-15.7 498/3.4=9, 3.0/538=7...(39) HG2 ARG 124 - HD3 LYS 34 far 0 63 0 - 4.8-23.5 HD2 LYS 24 - HD2 LYS 34 far 0 100 0 - 5.8-16.3 HG2 ARG 124 - HD2 LYS 34 far 0 68 0 - 6.2-23.3 HD2 LYS 24 - HD3 LYS 34 far 0 97 0 - 6.5-16.0 Violated in 0 structures by 0.00 A. Peak 543 from aliabs.peaks (1.79, 1.79, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 34 + HD2 LYS 34 OK 100 100 - 100 HD3 LYS 34 + HD3 LYS 34 OK 95 95 - 100 Peak 544 from aliabs.peaks (1.80, 1.79, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 34 + HD2 LYS 34 OK 99 99 - 100 HD3 LYS 34 + HD3 LYS 34 OK 97 97 - 100 Reference assignment not found: HD3 LYS 34 - HD2 LYS 34 Peak 545 from aliabs.peaks (3.05, 1.79, 28.26 ppm; 3.29 A): 5 out of 12 assignments used, quality = 1.00: * HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.4-3.0 2.9=100 HB2 PHE 67 + HD2 LYS 34 OK 21 60 75 48 1.7-12.3 3.7/11234=11, 4.4/9800=7...(17) HB2 PHE 67 - HD3 LYS 34 poor 18 55 70 47 1.8-12.7 3.7/11234=8, 4.4/9800=8...(18) HB3 ASP 65 - HD3 LYS 34 far 4 88 5 - 4.5-13.7 HB3 ASP 30 - HD3 LYS 34 far 4 83 5 - 4.4-11.9 HB3 ASP 65 - HD2 LYS 34 far 0 93 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 89 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 100 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 96 0 - 7.0-14.0 Violated in 0 structures by 0.00 A. Peak 546 from aliabs.peaks (3.06, 1.79, 28.26 ppm; 3.29 A): 4 out of 10 assignments used, quality = 1.00: * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.2-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 4 89 5 - 4.4-11.9 HB3 ASP 65 - HD3 LYS 34 far 4 81 5 - 4.5-13.7 HB3 ASP 65 - HD2 LYS 34 far 0 87 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 95 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 100 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 97 0 - 7.0-14.0 Violated in 0 structures by 0.00 A. Peak 549 from aliabs.peaks (4.07, 1.80, 28.26 ppm; 3.52 A): 5 out of 12 assignments used, quality = 0.97: HA LYS 34 + HD2 LYS 34 OK 77 97 80 100 2.1-5.3 4.7=41, 486/2.9=30...(36) * HA LYS 34 + HD3 LYS 34 OK 55 100 55 100 3.5-5.4 4.7=41, 486/2.9=30...(35) HA LEU 26 + HD2 LYS 34 OK 40 90 65 68 2.0-13.0 489=13, 488/1.8=10...(29) HA LEU 26 + HD3 LYS 34 OK 39 96 60 69 2.7-13.6 489=12, 489/1.8=10...(29) HD2 PRO 33 + HD3 LYS 34 OK 23 81 30 95 3.5-7.2 516/2.9=18, 527/2.9=18...(47) HD3 PRO 33 - HD2 LYS 34 poor 15 77 20 - 3.9-8.1 HD2 PRO 33 - HD2 LYS 34 poor 15 75 20 - 3.8-6.5 HD3 PRO 33 - HD3 LYS 34 far 8 83 10 - 2.2-7.9 HA LYS 24 - HD2 LYS 34 far 4 72 5 - 4.3-13.0 HA GLN 25 - HD2 LYS 34 far 0 83 0 - 5.1-16.3 HA GLN 25 - HD3 LYS 34 far 0 89 0 - 5.3-16.6 HA LYS 24 - HD3 LYS 34 far 0 78 0 - 5.8-12.9 Violated in 6 structures by 0.10 A. Peak 550 from aliabs.peaks (1.96, 1.80, 28.26 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-4.1 3.4=96, 2.9/542=26...(45) HB2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.0-4.1 3.4=96, 25/1.8=26...(45) HB3 GLU 75 - HD2 LYS 34 far 0 85 0 - 7.7-24.4 HB3 GLU 75 - HD3 LYS 34 far 0 90 0 - 8.1-24.2 HB ILE 56 - HD2 LYS 34 far 0 65 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 551 from aliabs.peaks (2.03, 1.80, 28.26 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.1-4.2 3.4=100 HB2 PRO 33 - HD3 LYS 34 far 10 99 10 - 3.7-8.6 HB2 GLU 37 - HD3 LYS 34 far 5 100 5 - 4.7-9.5 HB2 PRO 33 - HD2 LYS 34 far 5 94 5 - 4.3-8.4 HB2 GLU 37 - HD2 LYS 34 far 0 96 0 - 5.3-8.3 HB3 GLU 37 - HD3 LYS 34 far 0 99 0 - 6.2-9.2 HB3 GLU 37 - HD2 LYS 34 far 0 95 0 - 6.2-8.7 HG3 GLU 122 - HD2 LYS 34 far 0 81 0 - 7.9-26.7 HG3 GLU 122 - HD3 LYS 34 far 0 87 0 - 8.3-27.6 QE MET 59 - HD3 LYS 34 far 0 76 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 552 from aliabs.peaks (1.51, 1.80, 28.26 ppm; 3.03 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.3-3.0 2.9=100 HB2 LYS 123 - HD2 LYS 34 far 9 95 10 - 4.0-22.0 HB3 LEU 29 - HD3 LYS 34 far 7 73 10 - 4.5-12.2 HB3 LEU 29 - HD2 LYS 34 far 3 68 5 - 4.4-12.5 HB2 LEU 29 - HD3 LYS 34 far 3 65 5 - 3.9-13.3 HB2 LEU 29 - HD2 LYS 34 far 3 60 5 - 4.5-13.5 HB2 LYS 123 - HD3 LYS 34 far 0 99 0 - 4.8-22.7 HB2 GLU 122 - HD2 LYS 34 far 0 72 0 - 8.8-26.7 HG3 PRO 57 - HD2 LYS 34 far 0 90 0 - 9.4-18.7 HB2 GLU 122 - HD3 LYS 34 far 0 78 0 - 10.0-27.6 Violated in 0 structures by 0.00 A. Peak 553 from aliabs.peaks (1.63, 1.80, 28.26 ppm; 3.07 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HB3 LEU 26 + HD2 LYS 34 OK 36 81 65 69 1.8-14.9 498/3.4=9, 3.0/549=8...(38) HB3 LEU 26 + HD3 LYS 34 OK 27 87 45 70 2.0-15.7 498/3.4=9, 3.0/549=7...(38) HG2 ARG 124 - HD3 LYS 34 far 0 68 0 - 4.8-23.5 HD2 LYS 24 - HD2 LYS 34 far 0 97 0 - 5.8-16.3 HG2 ARG 124 - HD2 LYS 34 far 0 63 0 - 6.2-23.3 HD2 LYS 24 - HD3 LYS 34 far 0 100 0 - 6.5-16.0 Violated in 0 structures by 0.00 A. Peak 554 from aliabs.peaks (1.79, 1.80, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 34 + HD3 LYS 34 OK 99 99 - 100 HD2 LYS 34 + HD2 LYS 34 OK 97 97 - 100 Reference assignment not found: HD2 LYS 34 - HD3 LYS 34 Peak 555 from aliabs.peaks (1.80, 1.80, 28.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 34 + HD3 LYS 34 OK 100 100 - 100 HD2 LYS 34 + HD2 LYS 34 OK 95 95 - 100 Peak 556 from aliabs.peaks (3.05, 1.80, 28.26 ppm; 3.29 A): 5 out of 12 assignments used, quality = 1.00: * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.2-3.0 2.9=100 HB2 PHE 67 + HD3 LYS 34 OK 20 60 70 48 1.8-12.7 3.7/11234=10, 4.4/9800=7...(18) HB2 PHE 67 - HD2 LYS 34 poor 20 55 75 48 1.7-12.3 3.7/11234=12, 4.4/9800=7...(17) HB3 ASP 65 - HD3 LYS 34 far 5 93 5 - 4.5-13.7 HB3 ASP 30 - HD3 LYS 34 far 4 89 5 - 4.4-11.9 HB3 ASP 65 - HD2 LYS 34 far 0 88 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 83 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 96 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 100 0 - 7.0-14.0 Violated in 0 structures by 0.00 A. Peak 557 from aliabs.peaks (3.06, 1.80, 28.26 ppm; 3.29 A): 4 out of 10 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.2-3.0 2.9=100 HB3 ASP 30 - HD3 LYS 34 far 5 95 5 - 4.4-11.9 HB3 ASP 65 - HD3 LYS 34 far 4 87 5 - 4.5-13.7 HB3 ASP 65 - HD2 LYS 34 far 0 81 0 - 5.0-13.4 HB3 ASP 30 - HD2 LYS 34 far 0 89 0 - 5.9-12.4 HB2 TYR 27 - HD2 LYS 34 far 0 97 0 - 6.6-12.9 HB2 TYR 27 - HD3 LYS 34 far 0 100 0 - 7.0-14.0 Violated in 0 structures by 0.00 A. Peak 560 from aliabs.peaks (4.07, 3.05, 41.80 ppm; 6.80 A): 8 out of 20 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 4.0-6.7 6.2=100 HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.7-6.5 6.2=100 HD2 PRO 33 + HE2 LYS 34 OK 76 81 95 99 2.6-8.6 ~10807=63, 433/7.2=44...(23) HD2 PRO 33 + HE3 LYS 34 OK 74 79 95 99 2.1-8.4 ~10807=63, 433/7.2=44...(22) HA LEU 26 + HE2 LYS 34 OK 70 96 80 91 1.8-14.9 538/2.9=18, 549/2.9=17...(24) HD3 PRO 33 + HE2 LYS 34 OK 69 83 85 98 4.3-9.1 ~10807=63, 441/7.2=44...(26) HD3 PRO 33 + HE3 LYS 34 OK 67 81 85 98 3.6-9.2 ~10807=63, 441/7.2=44...(25) HA LEU 26 + HE3 LYS 34 OK 64 94 75 91 3.2-15.6 3.8/10565=20, 538/2.9=18...(23) HA LEU 26 - HB3 ASP 30 poor 19 55 80 44 4.7-9.2 492/3.8=20, 8086/10824=9...(7) HD3 PRO 33 - HB3 ASP 30 poor 13 44 30 - 3.4-9.9 HD2 PRO 33 - HB3 ASP 30 poor 9 43 50 44 3.2-9.4 4.8/10824=42, 433/6171=2 HA GLN 25 - HE2 LYS 34 poor 9 89 35 29 6.3-18.3 4.8/491=9, 276/10565=6...(8) HA GLN 25 - HB3 ASP 30 far 7 48 15 - 3.9-11.8 HA GLN 25 - HE3 LYS 34 poor 6 87 25 28 6.4-18.9 4.8/491=8, 276/10565=8...(7) HA LYS 24 - HE2 LYS 34 lone 6 78 50 14 4.3-15.2 11315/1943=4...(5) HA LYS 34 - HB3 ASP 30 far 3 61 5 - 7.9-13.1 HA LYS 24 - HB3 ASP 30 lone 3 41 50 14 3.5-13.8 11314=4, 11317/8450=3...(4) HA LYS 24 - HE3 LYS 34 lone 2 76 30 9 4.4-15.5 11317/8450=2...(4) HA LEU 132 - HE2 LYS 86 far 0 84 0 - 9.6-13.0 HA LEU 132 - HE3 LYS 86 far 0 86 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 561 from aliabs.peaks (1.96, 3.05, 41.80 ppm; 5.71 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-5.1 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-5.2 4.6=100 HB2 GLU 142 - HE3 LYS 86 far 10 63 15 - 5.8-16.4 HB2 GLU 142 - HE2 LYS 86 far 6 61 10 - 6.4-16.9 HB3 GLU 75 - HE2 LYS 34 far 5 90 5 - 6.5-26.7 HB3 GLU 75 - HE3 LYS 34 far 4 89 5 - 5.6-26.5 HB2 LYS 34 - HB3 ASP 30 far 0 61 0 - 7.4-13.5 HB ILE 136 - HE3 LYS 86 far 0 48 0 - 8.2-14.0 HB ILE 136 - HE2 LYS 86 far 0 46 0 - 8.5-13.1 HB3 GLU 122 - HE3 LYS 34 far 0 95 0 - 8.7-27.7 HB3 GLU 122 - HE2 LYS 34 far 0 97 0 - 8.9-27.2 HB3 GLU 75 - HB3 ASP 30 far 0 50 0 - 9.0-20.6 HG2 PRO 12 - HB3 ASP 30 far 0 51 0 - 9.6-27.2 Violated in 0 structures by 0.00 A. Peak 562 from aliabs.peaks (2.03, 3.05, 41.80 ppm; 6.80 A): 7 out of 17 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.9-5.4 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.6-5.4 4.6=100 HB2 PRO 33 + HE3 LYS 34 OK 63 97 65 99 4.1-10.0 ~10807=74, 504/7.2=29...(24) HB2 PRO 33 + HE2 LYS 34 OK 59 99 60 99 5.6-9.9 ~10807=74, 504/7.2=29...(24) HB2 GLU 37 + HE3 LYS 34 OK 54 99 80 68 6.0-9.2 10766/6.2=40, 29/4.6=25...(6) HB2 GLU 37 + HE2 LYS 34 OK 44 100 65 68 5.5-9.6 10766/6.2=40, 29/4.6=25...(6) HB3 GLU 37 + HE2 LYS 34 OK 21 99 45 47 6.9-10.0 10766/6.2=37, 29/4.6=14 HB3 GLU 37 - HE3 LYS 34 poor 19 98 40 47 6.5-10.5 10766/6.2=37, 29/4.6=14 HB3 LYS 34 - HB3 ASP 30 poor 12 61 20 - 7.5-13.2 QE MET 113 - HE3 LYS 86 far 8 50 15 - 8.1-12.3 QE MET 113 - HE2 LYS 86 far 7 48 15 - 7.1-12.4 HB2 PRO 33 - HB3 ASP 30 far 6 58 10 - 4.2-12.3 HG3 GLU 122 - HE2 LYS 34 far 4 87 5 - 6.9-28.6 HG3 GLU 122 - HE3 LYS 34 far 4 85 5 - 6.1-29.1 HB2 GLU 37 - HB3 ASP 30 far 0 60 0 - 8.9-16.6 QE MET 59 - HE3 LYS 86 far 0 59 0 - 9.7-14.8 HB3 GLN 62 - HB3 ASP 30 far 0 28 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 563 from aliabs.peaks (1.51, 3.05, 41.80 ppm; 4.17 A): 4 out of 17 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 1.9-3.9 3.7=100 HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.0-4.1 3.7=100 HB3 LEU 29 + HB3 ASP 30 OK 22 38 80 73 3.4-6.8 6132/3.8=41, ~10848=16...(9) HB2 LEU 29 + HB3 ASP 30 OK 21 33 90 70 3.2-6.2 6131/3.8=37, ~10848=16...(9) HB2 LYS 123 - HE2 LYS 34 poor 20 99 20 - 2.9-24.0 HB3 LEU 29 - HE3 LYS 34 poor 18 71 25 - 3.6-14.4 HB2 LYS 123 - HE3 LYS 34 far 15 98 15 - 2.5-24.5 HB2 LEU 29 - HE2 LYS 34 poor 13 65 20 - 2.4-15.8 HB2 LEU 29 - HE3 LYS 34 poor 13 64 20 - 3.6-15.7 HB3 LEU 29 - HE2 LYS 34 lone 4 73 30 20 2.3-14.8 ~9779=5, 3.2/8068=3...(7) HG2 LYS 34 - HB3 ASP 30 far 3 61 5 - 5.2-12.2 HG3 LYS 85 - HE2 LYS 86 far 0 59 0 - 6.2-8.4 HG3 LYS 85 - HE3 LYS 86 far 0 61 0 - 6.4-8.6 HB2 GLU 122 - HE2 LYS 34 far 0 78 0 - 7.5-28.5 HB2 GLU 122 - HE3 LYS 34 far 0 76 0 - 7.6-29.1 QB ALA 134 - HE2 LYS 86 far 0 55 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 57 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 564 from aliabs.peaks (1.63, 3.05, 41.80 ppm; 4.35 A): 4 out of 22 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-4.2 3.7=100 HB3 LEU 26 + HE2 LYS 34 OK 43 87 60 82 2.5-16.9 498/4.6=13, 542/2.9=13...(32) HB3 LEU 26 + HE3 LYS 34 OK 42 85 60 82 2.8-17.3 498/4.6=13, 542/2.9=13...(32) HG3 ARG 144 - HE3 LYS 86 poor 16 79 20 - 3.6-23.3 HD2 LYS 24 - HB3 ASP 30 poor 15 61 25 - 3.5-15.1 HG3 ARG 144 - HE2 LYS 86 far 11 77 15 - 4.3-23.3 HG2 ARG 124 - HE2 LYS 34 far 10 68 15 - 4.9-25.4 HG2 ARG 144 - HE2 LYS 86 far 5 51 10 - 5.4-23.2 HD2 LYS 24 - HE2 LYS 34 far 5 100 5 - 4.9-18.6 HG2 ARG 124 - HE3 LYS 34 far 3 66 5 - 5.6-25.6 HG3 LYS 34 - HB3 ASP 30 far 3 61 5 - 5.3-10.9 HG2 ARG 144 - HE3 LYS 86 far 3 53 5 - 4.9-23.1 HG2 ARG 140 - HE2 LYS 86 far 0 51 0 - 5.9-15.1 HD2 LYS 24 - HE3 LYS 34 far 0 99 0 - 6.5-18.3 HB3 LEU 26 - HB3 ASP 30 far 0 47 0 - 6.9-11.1 HG2 ARG 140 - HE3 LYS 86 far 0 53 0 - 7.2-15.8 HB2 LEU 87 - HE3 LYS 86 far 0 83 0 - 8.2-9.8 HB2 LEU 87 - HE2 LYS 86 far 0 81 0 - 8.3-9.7 HG LEU 108 - HE3 LYS 86 far 0 63 0 - 9.6-13.9 HG LEU 108 - HE2 LYS 86 far 0 61 0 - 9.8-13.7 HG2 ARG 124 - HB3 ASP 30 far 0 35 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 565 from aliabs.peaks (1.79, 3.05, 41.80 ppm; 3.67 A): 6 out of 35 assignments used, quality = 1.00: * HD2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 84 84 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 82 82 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HE3 LYS 86 poor 17 86 20 - 2.9-20.9 HB3 ARG 35 - HE2 LYS 34 poor 14 68 20 - 2.9-9.6 HB3 ARG 145 - HE2 LYS 86 far 13 84 15 - 2.2-20.2 HB3 ARG 35 - HE3 LYS 34 far 10 66 15 - 3.0-9.7 HG LEU 39 - HE2 LYS 34 far 8 81 10 - 4.8-11.1 HB3 MET 68 - HE2 LYS 34 far 6 60 10 - 3.3-16.1 HD3 LYS 34 - HB3 ASP 30 far 6 59 10 - 4.4-11.9 HB2 ARG 124 - HE2 LYS 34 far 4 87 5 - 3.2-27.5 HB2 ARG 124 - HE3 LYS 34 far 4 85 5 - 5.0-27.7 HB2 LYS 24 - HE2 LYS 34 far 4 78 5 - 3.3-17.7 HB2 LYS 24 - HE3 LYS 34 far 4 76 5 - 4.8-18.4 HD3 LYS 36 - HE2 LYS 34 far 3 63 5 - 5.1-11.2 HB3 MET 68 - HE3 LYS 34 far 3 58 5 - 5.0-15.7 HB ILE 83 - HE2 LYS 86 far 3 57 5 - 5.2-7.9 HB2 LYS 24 - HB3 ASP 30 far 2 41 5 - 2.3-13.2 HB3 ARG 35 - HB3 ASP 30 far 2 35 5 - 3.3-11.3 HB3 MET 68 - HB3 ASP 30 far 0 30 0 - 5.5-14.4 HB ILE 83 - HE3 LYS 86 far 0 59 0 - 5.7-8.0 HG LEU 39 - HE3 LYS 34 far 0 79 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 61 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 61 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 57 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 51 0 - 6.1-19.1 HB3 LEU 72 - HE3 LYS 34 far 0 90 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 43 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 97 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 96 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 31 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 92 0 - 8.7-22.0 Violated in 0 structures by 0.00 A. Peak 566 from aliabs.peaks (1.80, 3.05, 41.80 ppm; 3.68 A): 6 out of 32 assignments used, quality = 1.00: * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 87 87 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 84 84 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HE3 LYS 86 poor 16 82 20 - 2.9-20.9 HB3 ARG 145 - HE2 LYS 86 far 12 80 15 - 2.2-20.2 HB3 MET 68 - HE2 LYS 34 far 8 78 10 - 3.3-16.1 HG LEU 39 - HE2 LYS 34 far 6 63 10 - 4.8-11.1 HD3 LYS 34 - HB3 ASP 30 far 6 61 10 - 4.4-11.9 HB2 ARG 124 - HE2 LYS 34 far 5 97 5 - 3.2-27.5 HB2 ARG 124 - HE3 LYS 34 far 5 95 5 - 5.0-27.7 HB2 LYS 24 - HE2 LYS 34 far 5 92 5 - 3.3-17.7 HB2 LYS 24 - HE3 LYS 34 far 5 90 5 - 4.8-18.4 HD3 LYS 36 - HE2 LYS 34 far 4 81 5 - 5.1-11.2 HB3 MET 68 - HE3 LYS 34 far 4 76 5 - 5.0-15.7 HB2 LYS 24 - HB3 ASP 30 far 3 51 5 - 2.3-13.2 HB3 MET 68 - HB3 ASP 30 far 0 41 0 - 5.5-14.4 HG LEU 39 - HE3 LYS 34 far 0 61 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 79 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 59 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 48 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 58 0 - 6.1-19.1 HB3 LEU 72 - HE3 LYS 34 far 0 97 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 31 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 89 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 87 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 43 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 99 0 - 8.7-22.0 HB2 ARG 141 - HE2 LYS 86 far 0 57 0 - 9.7-17.3 HB2 ARG 141 - HE3 LYS 86 far 0 59 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 567 from aliabs.peaks (3.05, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 82 82 - 100 HE2 LYS 86 + HE2 LYS 86 OK 79 79 - 100 HB3 ASP 30 + HB3 ASP 30 OK 48 48 - 100 Peak 568 from aliabs.peaks (3.06, 3.05, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 34 + HE2 LYS 34 OK 100 100 - 100 HE3 LYS 34 + HE3 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 85 85 - 100 HE2 LYS 86 + HE2 LYS 86 OK 82 82 - 100 HB3 ASP 30 + HB3 ASP 30 OK 53 53 - 100 Reference assignment not found: HE3 LYS 34 - HE2 LYS 34 Peak 571 from aliabs.peaks (4.07, 3.06, 41.80 ppm; 6.80 A): 9 out of 20 assignments used, quality = 1.00: * HA LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.7-6.5 6.2=100 HA LYS 34 + HE2 LYS 34 OK 99 99 100 100 4.0-6.7 6.2=100 HD2 PRO 33 + HE3 LYS 34 OK 75 81 95 99 2.1-8.4 ~10807=63, 433/7.2=44...(22) HD2 PRO 33 + HE2 LYS 34 OK 74 79 95 99 2.6-8.6 ~10807=63, 433/7.2=44...(23) HD3 PRO 33 + HE3 LYS 34 OK 69 83 85 98 3.6-9.2 ~10807=63, 441/7.2=44...(25) HA LEU 26 + HE2 LYS 34 OK 69 94 80 91 1.8-14.9 538/2.9=18, 549/2.9=17...(24) HD3 PRO 33 + HE2 LYS 34 OK 68 81 85 98 4.3-9.1 ~10807=63, 441/7.2=44...(26) HA LEU 26 + HE3 LYS 34 OK 65 96 75 91 3.2-15.6 3.8/10565=20, 538/2.9=18...(23) HA LEU 26 + HB3 ASP 30 OK 24 68 80 45 4.7-9.2 492/3.8=20...(7) HD3 PRO 33 - HB3 ASP 30 poor 17 55 30 - 3.4-9.9 HD2 PRO 33 - HB3 ASP 30 poor 14 53 50 52 3.2-9.4 4.8/10824=50, 433/6171=2 HA GLN 25 - HB3 ASP 30 far 9 60 15 - 3.9-11.8 HA GLN 25 - HE2 LYS 34 poor 9 87 35 28 6.3-18.3 4.8/491=9, 276/10565=6...(8) HA GLN 25 - HE3 LYS 34 poor 6 89 25 27 6.4-18.9 4.8/491=8, 276/10565=8...(6) HA LYS 24 - HE2 LYS 34 lone 4 76 50 10 4.3-15.2 11317/8450=2, 10869=1...(4) HA LYS 24 - HB3 ASP 30 lone 4 52 50 15 3.5-13.8 11314=4, 11317/8450=4...(5) HA LYS 34 - HB3 ASP 30 far 4 75 5 - 7.9-13.1 HA LYS 24 - HE3 LYS 34 lone 2 78 30 9 4.4-15.5 11317/8450=2...(4) HA LEU 132 - HE2 LYS 86 far 0 91 0 - 9.6-13.0 HA LEU 132 - HE3 LYS 86 far 0 92 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 572 from aliabs.peaks (1.96, 3.06, 41.80 ppm; 4.47 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-5.2 4.6=91, 550/2.9=43...(29) HB2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-5.1 4.6=91, 550/2.9=43...(29) HB3 GLU 75 - HE3 LYS 34 far 5 90 5 - 5.6-26.5 HB2 GLU 142 - HE3 LYS 86 far 3 70 5 - 5.8-16.4 HB2 GLU 142 - HE2 LYS 86 far 0 69 0 - 6.4-16.9 HB3 GLU 75 - HE2 LYS 34 far 0 89 0 - 6.5-26.7 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.4-13.5 HB ILE 136 - HE3 LYS 86 far 0 53 0 - 8.2-14.0 HB ILE 136 - HE2 LYS 86 far 0 52 0 - 8.5-13.1 HB3 GLU 122 - HE3 LYS 34 far 0 97 0 - 8.7-27.7 HB3 GLU 122 - HE2 LYS 34 far 0 95 0 - 8.9-27.2 HB3 GLU 75 - HB3 ASP 30 far 0 62 0 - 9.0-20.6 HG2 PRO 12 - HB3 ASP 30 far 0 63 0 - 9.6-27.2 Violated in 0 structures by 0.00 A. Peak 573 from aliabs.peaks (2.03, 3.06, 41.80 ppm; 5.47 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.6-5.4 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.9-5.4 4.6=100 HB2 PRO 33 + HE3 LYS 34 OK 33 99 35 95 4.1-10.0 ~10807=54, 509/3.7=21...(24) HB2 PRO 33 + HE2 LYS 34 OK 23 97 25 95 5.6-9.9 ~10807=54, 509/3.7=21...(24) HB2 GLU 37 - HE3 LYS 34 poor 19 100 35 54 6.0-9.2 10766/6.2=27, 29/4.6=19...(5) HB2 GLU 37 - HE2 LYS 34 poor 16 99 30 54 5.5-9.6 10766/6.2=27, 29/4.6=19...(5) HB3 GLU 37 - HE3 LYS 34 far 10 99 10 - 6.5-10.5 HB3 GLU 37 - HE2 LYS 34 far 10 98 10 - 6.9-10.0 HG3 GLU 122 - HE3 LYS 34 far 4 87 5 - 6.1-29.1 HG3 GLU 122 - HE2 LYS 34 far 4 85 5 - 6.9-28.6 HB2 PRO 33 - HB3 ASP 30 far 4 72 5 - 4.2-12.3 QE MET 113 - HE2 LYS 86 far 0 55 0 - 7.1-12.4 HB3 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.5-13.2 QE MET 113 - HE3 LYS 86 far 0 56 0 - 8.1-12.3 HB2 GLU 37 - HB3 ASP 30 far 0 74 0 - 8.9-16.6 QE MET 59 - HE3 LYS 86 far 0 65 0 - 9.7-14.8 HB3 GLN 62 - HB3 ASP 30 far 0 36 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 574 from aliabs.peaks (1.51, 3.06, 41.80 ppm; 3.59 A): 2 out of 17 assignments used, quality = 1.00: * HG2 LYS 34 + HE3 LYS 34 OK 99 100 100 99 2.0-4.1 3.7=91, 2.9/572=25...(21) HG2 LYS 34 + HE2 LYS 34 OK 98 99 100 99 1.9-3.9 3.7=91, 2.9/572=24...(19) HB3 LEU 29 - HB3 ASP 30 poor 18 48 65 59 3.4-6.8 6132/3.8=31, ~10848=11...(9) HB2 LEU 29 - HB3 ASP 30 poor 18 42 75 57 3.2-6.2 6131/3.8=27, ~10848=11...(8) HB3 LEU 29 - HE3 LYS 34 poor 15 73 20 - 3.6-14.4 HB3 LEU 29 - HE2 LYS 34 far 11 71 15 - 2.3-14.8 HB2 LYS 123 - HE3 LYS 34 far 10 99 10 - 2.5-24.5 HB2 LYS 123 - HE2 LYS 34 far 10 98 10 - 2.9-24.0 HB2 LEU 29 - HE3 LYS 34 far 7 65 10 - 3.6-15.7 HB2 LEU 29 - HE2 LYS 34 far 6 64 10 - 2.4-15.8 HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 5.2-12.2 HG3 LYS 85 - HE2 LYS 86 far 0 66 0 - 6.2-8.4 HG3 LYS 85 - HE3 LYS 86 far 0 68 0 - 6.4-8.6 HB2 GLU 122 - HE2 LYS 34 far 0 76 0 - 7.5-28.5 HB2 GLU 122 - HE3 LYS 34 far 0 78 0 - 7.6-29.1 QB ALA 134 - HE2 LYS 86 far 0 62 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 63 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 575 from aliabs.peaks (1.63, 3.06, 41.80 ppm; 4.58 A): 4 out of 22 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-4.2 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.1-4.2 3.7=100 HB3 LEU 26 + HE3 LYS 34 OK 44 87 60 85 2.8-17.3 498/4.6=14, 542/2.9=13...(32) HB3 LEU 26 + HE2 LYS 34 OK 43 85 60 85 2.5-16.9 498/4.6=14, 542/2.9=13...(32) HD2 LYS 24 - HB3 ASP 30 poor 19 75 25 - 3.5-15.1 HG3 LYS 34 - HB3 ASP 30 far 11 75 15 - 5.3-10.9 HG2 ARG 124 - HE2 LYS 34 far 10 66 15 - 4.9-25.4 HG2 ARG 144 - HE2 LYS 86 far 9 57 15 - 5.4-23.2 HG2 ARG 124 - HE3 LYS 34 far 7 68 10 - 5.6-25.6 HD2 LYS 24 - HE2 LYS 34 far 5 99 5 - 4.9-18.6 HG2 ARG 144 - HE3 LYS 86 far 3 58 5 - 4.9-23.1 HG2 ARG 140 - HE2 LYS 86 far 3 57 5 - 5.9-15.1 HG3 ARG 144 - HE3 LYS 86 lone 0 86 25 1 3.6-23.3 HG3 ARG 144 - HE2 LYS 86 lone 0 84 25 1 4.3-23.3 HD2 LYS 24 - HE3 LYS 34 far 0 100 0 - 6.5-18.3 HB3 LEU 26 - HB3 ASP 30 far 0 59 0 - 6.9-11.1 HG2 ARG 140 - HE3 LYS 86 far 0 58 0 - 7.2-15.8 HB2 LEU 87 - HE3 LYS 86 far 0 90 0 - 8.2-9.8 HB2 LEU 87 - HE2 LYS 86 far 0 88 0 - 8.3-9.7 HG LEU 108 - HE3 LYS 86 far 0 70 0 - 9.6-13.9 HG LEU 108 - HE2 LYS 86 far 0 69 0 - 9.8-13.7 HG2 ARG 124 - HB3 ASP 30 far 0 44 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 576 from aliabs.peaks (1.79, 3.06, 41.80 ppm; 3.18 A): 6 out of 35 assignments used, quality = 1.00: * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 91 91 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 89 89 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HE3 LYS 86 far 14 93 15 - 2.9-20.9 HB3 ARG 35 - HE2 LYS 34 far 10 66 15 - 2.9-9.6 HB3 ARG 35 - HE3 LYS 34 far 7 68 10 - 3.0-9.7 HB3 ARG 145 - HE2 LYS 86 far 5 92 5 - 2.2-20.2 HB2 ARG 124 - HE2 LYS 34 far 4 85 5 - 3.2-27.5 HB2 LYS 24 - HE2 LYS 34 far 4 76 5 - 3.3-17.7 HD3 LYS 34 - HB3 ASP 30 far 4 72 5 - 4.4-11.9 HB3 MET 68 - HE2 LYS 34 far 3 58 5 - 3.3-16.1 HB2 LYS 24 - HB3 ASP 30 far 3 52 5 - 2.3-13.2 HB3 ARG 35 - HB3 ASP 30 far 2 44 5 - 3.3-11.3 HB2 LYS 24 - HE3 LYS 34 far 0 78 0 - 4.8-18.4 HG LEU 39 - HE2 LYS 34 far 0 79 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 87 0 - 5.0-27.7 HB3 MET 68 - HE3 LYS 34 far 0 60 0 - 5.0-15.7 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 5.1-11.2 HB ILE 83 - HE2 LYS 86 far 0 64 0 - 5.2-7.9 HB3 MET 68 - HB3 ASP 30 far 0 38 0 - 5.5-14.4 HB ILE 83 - HE3 LYS 86 far 0 65 0 - 5.7-8.0 HG LEU 39 - HE3 LYS 34 far 0 81 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 63 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 75 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 70 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 63 0 - 6.1-19.1 HB3 LEU 72 - HE3 LYS 34 far 0 92 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 53 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 96 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 97 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 40 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 90 0 - 8.7-22.0 Violated in 0 structures by 0.00 A. Peak 577 from aliabs.peaks (1.80, 3.06, 41.80 ppm; 3.18 A): 6 out of 32 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.2-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 93 93 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HE3 LYS 86 far 13 89 15 - 2.9-20.9 HB3 ARG 145 - HE2 LYS 86 far 9 88 10 - 2.2-20.2 HB2 ARG 124 - HE2 LYS 34 far 5 95 5 - 3.2-27.5 HB2 LYS 24 - HE2 LYS 34 far 5 90 5 - 3.3-17.7 HB3 MET 68 - HE2 LYS 34 far 4 76 5 - 3.3-16.1 HD3 LYS 34 - HB3 ASP 30 far 4 75 5 - 4.4-11.9 HB2 LYS 24 - HB3 ASP 30 far 3 63 5 - 2.3-13.2 HB2 LYS 24 - HE3 LYS 34 far 0 92 0 - 4.8-18.4 HG LEU 39 - HE2 LYS 34 far 0 61 0 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 0 97 0 - 5.0-27.7 HB3 MET 68 - HE3 LYS 34 far 0 78 0 - 5.0-15.7 HD3 LYS 36 - HE2 LYS 34 far 0 79 0 - 5.1-11.2 HB3 MET 68 - HB3 ASP 30 far 0 52 0 - 5.5-14.4 HG LEU 39 - HE3 LYS 34 far 0 63 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 81 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 72 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 60 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 6.1-19.1 HB3 LEU 72 - HE3 LYS 34 far 0 99 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 40 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 87 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 89 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 53 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 97 0 - 8.7-22.0 HB2 ARG 141 - HE2 LYS 86 far 0 64 0 - 9.7-17.3 HB2 ARG 141 - HE3 LYS 86 far 0 65 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 578 from aliabs.peaks (3.05, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 89 89 - 100 HE2 LYS 86 + HE2 LYS 86 OK 87 87 - 100 HB3 ASP 30 + HB3 ASP 30 OK 60 60 - 100 Reference assignment not found: HE2 LYS 34 - HE3 LYS 34 Peak 579 from aliabs.peaks (3.06, 3.06, 41.80 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HE3 LYS 34 OK 100 100 - 100 HE2 LYS 34 + HE2 LYS 34 OK 99 99 - 100 HE3 LYS 86 + HE3 LYS 86 OK 92 92 - 100 HE2 LYS 86 + HE2 LYS 86 OK 90 90 - 100 HB3 ASP 30 + HB3 ASP 30 OK 66 66 - 100 Peak 582 from aliabs.peaks (2.07, 2.07, 58.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 35 + HA ARG 35 OK 100 100 - 100 Peak 583 from aliabs.peaks (1.40, 2.07, 58.34 ppm; 4.53 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 39 + HA ARG 35 OK 42 60 70 99 4.5-7.6 3.2/8100=47, 3.3/6252=38...(41) HG2 LYS 36 - HA ARG 35 far 5 100 5 - 4.9-7.7 HG LEU 116 - HA ARG 35 far 0 100 0 - 7.0-14.2 HB2 LEU 69 - HA ARG 35 far 0 78 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 584 from aliabs.peaks (1.77, 2.07, 58.34 ppm; 4.71 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 100 100 100 100 1.7-4.7 2.1/8100=59...(37) HD2 LYS 34 + HA ARG 35 OK 64 68 95 100 2.8-6.3 ~6178=41, ~6176=38...(41) HG LEU 66 - HA ARG 35 far 10 99 10 - 3.5-10.2 HB2 PRO 12 - HA ARG 35 far 0 98 0 - 7.7-27.6 Violated in 0 structures by 0.00 A. Peak 585 from aliabs.peaks (1.06, 2.07, 58.34 ppm; 5.30 A): 3 out of 5 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-4.2 3.9=100 QD2 LEU 26 + HA ARG 35 OK 51 60 85 100 2.5-10.4 2.1/269=36, 3.1/253=32...(37) QD2 LEU 116 + HA ARG 35 OK 22 78 50 57 3.9-10.2 10222/9778=25...(9) HB2 LEU 116 - HA ARG 35 far 10 100 10 - 6.6-14.7 QG2 VAL 53 - HA ARG 35 far 0 63 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 586 from aliabs.peaks (0.96, 2.07, 58.34 ppm; 6.62 A): 4 out of 6 assignments used, quality = 1.00: * HG3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.3-4.0 3.9=100 QD1 LEU 29 + HA ARG 35 OK 89 92 100 97 4.0-7.8 11472/8100=50...(25) HB2 LEU 39 + HA ARG 35 OK 89 89 100 100 3.7-7.0 3.2/8100=89, 3.3/6252=62...(39) QG2 VAL 63 + HA ARG 35 OK 23 98 55 44 5.7-11.6 10570/585=12...(8) QG1 VAL 53 - HA ARG 35 far 0 65 0 - 8.4-15.2 QG2 ILE 91 - HA ARG 35 far 0 87 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 594 from aliabs.peaks (2.07, 1.40, 30.17 ppm; 4.84 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 26 + HB2 ARG 35 OK 77 97 80 100 2.7-11.5 603/1.8=38, 612/2.9=30...(54) HG3 PRO 33 - HB2 ARG 35 poor 17 87 20 - 5.9-9.0 HG2 PRO 33 - HB2 ARG 35 far 6 60 10 - 5.7-8.1 HB3 GLU 142 - HB2 ARG 109 far 0 23 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 595 from aliabs.peaks (1.40, 1.40, 30.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HB2 ARG 35 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 70 70 - 100 HB2 ARG 109 + HB2 ARG 109 OK 33 33 - 100 Peak 596 from aliabs.peaks (1.77, 1.40, 30.17 ppm; 3.95 A): 6 out of 15 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 83 + HB VAL 82 OK 80 80 100 100 4.7-5.1 6910/6906=54, ~9989=39...(27) HG LEU 39 + HB2 ARG 35 OK 79 100 80 99 3.4-5.8 ~8100=25, ~8100=23...(43) HD2 LYS 34 + HB2 ARG 35 OK 41 68 75 81 3.0-6.5 5.8/10797=22...(30) HB2 GLU 81 + HB VAL 82 OK 29 42 70 98 4.4-6.1 4.6/6894=36...(25) HB ILE 83 + HB2 ARG 109 OK 28 41 70 98 4.0-6.6 2.1/11043=76, ~11118=33...(18) HG LEU 66 - HB2 ARG 35 far 5 99 5 - 3.6-10.9 HG3 ARG 140 - HB2 ARG 109 far 2 21 10 - 5.0-10.5 HB3 ARG 145 - HB2 ARG 109 far 1 25 5 - 3.6-19.9 HB2 PRO 12 - HB2 ARG 35 far 0 98 0 - 6.7-28.2 HG LEU 95 - HB VAL 82 far 0 76 0 - 6.9-12.5 HG LEU 72 - HB VAL 82 far 0 67 0 - 8.0-10.7 HG LEU 95 - HB2 ARG 35 far 0 98 0 - 8.6-16.1 HG LEU 95 - HB2 ARG 109 far 0 39 0 - 9.1-15.9 HB3 MET 59 - HB2 ARG 109 far 0 38 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 597 from aliabs.peaks (1.06, 1.40, 30.17 ppm; 6.80 A): 4 out of 14 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 91 + HB VAL 82 OK 77 77 100 100 3.5-6.1 ~11029=99, ~8812=99...(26) QD2 LEU 26 + HB2 ARG 35 OK 54 60 90 100 3.3-10.5 3.1/594=42, ~603=36...(50) QG2 THR 110 + HB2 ARG 109 OK 36 37 100 99 5.7-6.8 7315/4.6=93, ~9279=35...(10) QD2 LEU 116 - HB2 ARG 35 poor 14 78 40 45 4.9-10.7 10222/10802=14...(7) HG13 ILE 91 - HB2 ARG 109 poor 12 40 70 44 6.6-10.0 8809/2487=35...(5) HB2 LEU 116 - HB2 ARG 35 far 5 100 5 - 8.2-14.9 HG3 LYS 114 - HB2 ARG 109 far 2 42 5 - 8.2-11.8 QG2 VAL 53 - HB2 ARG 35 far 0 63 0 - 9.1-13.2 HB2 LEU 116 - HB VAL 82 far 0 81 0 - 9.5-12.5 QD2 LEU 116 - HB VAL 82 far 0 56 0 - 9.6-12.3 QD2 LEU 116 - HB2 ARG 109 far 0 27 0 - 9.8-12.3 QD2 LEU 26 - HB VAL 82 far 0 42 0 - 9.9-15.1 QG2 THR 110 - HB VAL 82 far 0 73 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 598 from aliabs.peaks (0.96, 1.40, 30.17 ppm; 4.95 A): 4 out of 10 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 ILE 91 + HB VAL 82 OK 64 64 100 100 4.3-5.8 11026/2.1=74, ~11029=58...(35) QD1 LEU 29 + HB2 ARG 35 OK 61 92 80 82 2.2-8.4 607/1.8=20, 6188/6185=19...(20) HB2 LEU 39 + HB2 ARG 35 OK 44 89 50 100 5.0-7.9 ~8100=33, ~8100=31...(49) QG2 VAL 63 - HB2 ARG 35 far 10 98 10 - 5.5-11.3 QG2 ILE 91 - HB2 ARG 109 far 0 31 0 - 6.6-8.9 QG2 ILE 91 - HB2 ARG 35 far 0 87 0 - 9.0-13.9 QG2 THR 51 - HB2 ARG 109 far 0 40 0 - 9.6-12.2 QD1 LEU 29 - HB VAL 82 far 0 69 0 - 9.6-15.3 QG1 VAL 53 - HB2 ARG 35 far 0 65 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 603 from aliabs.peaks (2.07, 1.77, 30.17 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 26 + HB3 ARG 35 OK 67 97 70 99 3.9-10.7 594/1.8=25, 612/2.9=23...(50) HG2 PRO 33 - HB3 ARG 35 far 0 60 0 - 6.1-9.3 HG3 PRO 33 - HB3 ARG 35 far 0 87 0 - 6.3-10.2 Violated in 0 structures by 0.00 A. Peak 604 from aliabs.peaks (1.40, 1.77, 30.17 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 36 - HB3 ARG 35 poor 19 100 25 75 3.7-8.1 6205/4.3=20, ~720=15...(18) HB3 LEU 39 - HB3 ARG 35 far 6 60 10 - 4.4-8.5 HG LEU 116 - HB3 ARG 35 far 0 100 0 - 7.5-14.5 HB2 LEU 69 - HB3 ARG 35 far 0 78 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 605 from aliabs.peaks (1.77, 1.77, 30.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 35 + HB3 ARG 35 OK 100 100 - 100 Peak 606 from aliabs.peaks (1.06, 1.77, 30.17 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 57 60 95 100 3.8-9.8 3.1/603=40, ~594=36...(46) QD2 LEU 116 - HB3 ARG 35 poor 17 78 50 44 4.6-10.6 8111/857=18, 585/3.0=12...(7) HB2 LEU 116 - HB3 ARG 35 far 10 100 10 - 7.0-15.2 QG2 VAL 53 - HB3 ARG 35 far 3 63 5 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 607 from aliabs.peaks (0.96, 1.77, 30.17 ppm; 4.80 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 39 + HB3 ARG 35 OK 53 89 60 100 3.8-8.3 3.2/857=34, ~8100=31...(53) QD1 LEU 29 + HB3 ARG 35 OK 50 92 70 77 2.9-7.4 6188/3.6=18, 598/1.8=17...(17) QG2 VAL 63 - HB3 ARG 35 far 5 98 5 - 5.1-10.7 QG2 ILE 91 - HB3 ARG 35 far 0 87 0 - 8.2-14.8 QG1 VAL 53 - HB3 ARG 35 far 0 65 0 - 8.4-15.7 Violated in 0 structures by 0.00 A. Peak 612 from aliabs.peaks (2.07, 1.06, 26.26 ppm; 4.63 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-4.2 3.9=100 HB2 LEU 26 + HG2 ARG 35 OK 77 97 80 100 2.6-12.8 1.8/257=40, 3.0/241=34...(37) HG2 PRO 33 - HG2 ARG 35 far 9 60 15 - 5.9-9.8 HG3 PRO 33 - HG2 ARG 35 far 9 87 10 - 5.0-11.0 HB3 GLN 62 - HG2 ARG 35 far 0 98 0 - 9.4-19.4 Violated in 0 structures by 0.00 A. Peak 613 from aliabs.peaks (1.40, 1.06, 26.26 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 36 + HG2 ARG 35 OK 37 100 40 92 3.5-9.3 4.6/6198=23...(30) HB3 LEU 39 - HG2 ARG 35 poor 15 60 25 - 4.6-10.2 HB2 LEU 69 - HG2 ARG 35 far 0 78 0 - 7.6-14.6 HG LEU 116 - HG2 ARG 35 far 0 100 0 - 8.0-15.6 Violated in 0 structures by 0.00 A. Peak 614 from aliabs.peaks (1.77, 1.06, 26.26 ppm; 4.14 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG2 ARG 35 OK 59 100 60 98 2.9-7.4 2.1/8111=41, 2.1/8121=23...(38) HD2 LYS 34 + HG2 ARG 35 OK 25 68 65 56 2.5-8.7 6186/4.5=11, 596/2.9=11...(20) HG LEU 66 - HG2 ARG 35 far 10 99 10 - 4.6-12.3 HB2 PRO 12 - HG2 ARG 35 far 5 98 5 - 5.4-27.9 HB3 ARG 55 - HG2 ARG 35 far 0 92 0 - 8.7-18.6 HG LEU 72 - HG2 ARG 35 far 0 90 0 - 9.6-17.1 HG LEU 95 - HG2 ARG 35 far 0 98 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 615 from aliabs.peaks (1.06, 1.06, 26.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 35 + HG2 ARG 35 OK 100 100 - 100 Peak 616 from aliabs.peaks (0.96, 1.06, 26.26 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 - HG2 ARG 35 poor 18 92 30 65 2.7-7.9 10864/241=9, 8075/273=9...(19) HB2 LEU 39 - HG2 ARG 35 far 13 89 15 - 4.6-9.4 QG2 VAL 63 - HG2 ARG 35 far 0 98 0 - 5.0-12.3 QG2 ILE 91 - HG2 ARG 35 far 0 87 0 - 8.4-14.6 QG1 VAL 53 - HG2 ARG 35 far 0 65 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 621 from aliabs.peaks (2.07, 0.96, 26.26 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.3-4.0 3.9=100 HB2 LEU 26 + HG3 ARG 35 OK 87 97 90 100 2.1-13.7 3.0/10544=52, 612/1.8=43...(37) HG3 PRO 33 + HG3 ARG 35 OK 25 87 55 53 6.0-10.4 ~10992=18, ~10990=17...(5) HG2 PRO 33 + HG3 ARG 35 OK 21 60 65 54 4.8-9.6 10809/4.5=19, ~10992=18...(5) HB3 GLN 62 - HG3 ARG 35 far 0 98 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 622 from aliabs.peaks (1.40, 0.96, 26.26 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 36 + HG3 ARG 35 OK 79 100 80 99 3.8-9.2 4.6/6199=52, ~720=32...(27) HB3 LEU 39 + HG3 ARG 35 OK 42 60 70 100 5.1-10.0 ~8111=51, ~8111=42...(42) HB2 LEU 69 - HG3 ARG 35 far 8 78 10 - 6.7-13.7 HG LEU 116 - HG3 ARG 35 far 5 100 5 - 8.1-14.6 Violated in 0 structures by 0.00 A. Peak 623 from aliabs.peaks (1.77, 0.96, 26.26 ppm; 6.20 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HG3 ARG 35 OK 100 100 100 100 2.8-7.3 ~8111=53, ~8111=43...(41) HD2 LYS 34 + HG3 ARG 35 OK 50 68 95 77 1.9-8.2 6186/4.5=21, 584/3.9=21...(17) HG LEU 66 + HG3 ARG 35 OK 24 99 40 61 4.9-12.3 11466/624=32...(12) HB2 PRO 12 - HG3 ARG 35 far 5 98 5 - 7.0-29.4 HG LEU 95 - HG3 ARG 35 far 0 98 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 624 from aliabs.peaks (1.06, 0.96, 26.26 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 + HG3 ARG 35 OK 41 60 70 98 2.0-12.1 3.8/10544=32...(40) QD2 LEU 116 - HG3 ARG 35 far 4 78 5 - 5.3-11.8 HB2 LEU 116 - HG3 ARG 35 far 0 100 0 - 8.6-15.8 QG2 VAL 53 - HG3 ARG 35 far 0 63 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 625 from aliabs.peaks (0.96, 0.96, 26.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 35 + HG3 ARG 35 OK 100 100 - 100 Peak 647 from aliabs.peaks (7.19, 3.86, 59.44 ppm; 6.17 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 36 + HA LYS 36 OK 100 100 100 100 2.7-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 100 100 100 100 1.6-6.1 2.2/11205=98...(37) H GLU 37 + HA LYS 36 OK 65 65 100 100 3.3-3.5 3.6=100 QE TYR 115 - HA LYS 36 far 0 97 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 648 from aliabs.peaks (3.86, 3.86, 59.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HA LYS 36 OK 100 100 - 100 Peak 649 from aliabs.peaks (1.87, 3.86, 59.44 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 36 + HA LYS 36 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 28 - HA LYS 36 far 9 89 10 - 4.1-12.7 HB3 LYS 24 - HA LYS 36 far 0 76 0 - 5.8-15.8 HB3 LEU 69 - HA LYS 36 far 0 57 0 - 9.5-16.6 Violated in 0 structures by 0.00 A. Peak 650 from aliabs.peaks (2.10, 3.86, 59.44 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HA LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LEU 26 - HA LYS 36 far 12 83 15 - 2.5-9.6 HB3 GLN 25 - HA LYS 36 far 0 100 0 - 7.2-13.2 HG2 PRO 33 - HA LYS 36 far 0 100 0 - 8.6-10.8 HG3 PRO 33 - HA LYS 36 far 0 95 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 651 from aliabs.peaks (1.40, 3.86, 59.44 ppm; 4.53 A): 3 out of 5 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 99 100 100 99 4.2-5.5 6185/11235=57, ~6195=39...(27) HB3 LEU 39 + HA LYS 36 OK 68 68 100 99 4.2-5.3 3.2/8104=65, 3.3/6253=58...(20) HG LEU 116 - HA LYS 36 far 0 100 0 - 9.0-13.4 HB2 LEU 69 - HA LYS 36 far 0 85 0 - 9.1-16.1 Violated in 0 structures by 0.00 A. Peak 652 from aliabs.peaks (1.58, 3.86, 59.44 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.1-4.2 3.8=100 HB2 LEU 66 - HA LYS 36 far 5 100 5 - 5.2-10.2 HG2 ARG 55 - HA LYS 36 far 0 73 0 - 9.1-18.5 HG3 ARG 55 - HA LYS 36 far 0 68 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 653 from aliabs.peaks (1.73, 3.86, 59.44 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.0-5.1 1.8/654=87, 707/3.0=78...(30) HG LEU 66 - HA LYS 36 far 3 60 5 - 5.9-11.2 HB2 PRO 12 - HA LYS 36 far 0 65 0 - 9.2-26.5 Violated in 18 structures by 0.31 A. Peak 654 from aliabs.peaks (1.82, 3.86, 59.44 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.6-4.4 717=83, 1.8/653=83...(30) HB2 LYS 24 - HA LYS 36 far 0 99 0 - 5.8-15.4 HD2 LYS 34 - HA LYS 36 far 0 63 0 - 6.6-9.4 HD3 LYS 34 - HA LYS 36 far 0 81 0 - 7.0-9.7 HB3 MET 68 - HA LYS 36 far 0 100 0 - 8.6-16.0 Violated in 1 structures by 0.00 A. Peak 655 from aliabs.peaks (3.02, 3.86, 59.44 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.1 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.1-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 52 100 55 94 2.9-10.1 11528/11207=44...(16) HB3 ASP 65 - HA LYS 36 poor 18 89 20 - 6.1-13.4 Violated in 0 structures by 0.00 A. Peak 656 from aliabs.peaks (3.02, 3.86, 59.44 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.1 6.4=100 * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.1-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 52 100 55 94 2.9-10.1 11528/11207=44...(16) HB3 ASP 65 - HA LYS 36 poor 17 87 20 - 6.1-13.4 Violated in 0 structures by 0.00 A. Peak 657 from aliabs.peaks (7.21, 3.86, 59.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HA LYS 36 OK 100 100 100 100 3.3-3.5 3.6=100 H LYS 36 + HA LYS 36 OK 65 65 100 100 2.7-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 659 from aliabs.peaks (0.98, 3.86, 59.44 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 100 100 100 100 2.7-4.0 3.2/8104=99, 3.3/6253=97...(22) HG3 ARG 35 + HA LYS 36 OK 89 89 100 100 3.5-6.5 4.5/11235=88...(30) QD1 LEU 29 + HA LYS 36 OK 46 100 50 92 4.9-10.8 11472/8104=69...(14) QD1 LEU 116 - HA LYS 36 far 10 68 15 - 6.4-10.9 QG2 VAL 63 - HA LYS 36 poor 7 68 40 24 6.5-11.5 855/8104=12, 586/4.9=4...(7) Violated in 0 structures by 0.00 A. Peak 660 from aliabs.peaks (1.38, 3.86, 59.44 ppm; 5.26 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HA LYS 36 OK 100 100 100 100 4.2-5.3 3.2/8104=81, 3.3/6253=75...(21) HG2 LYS 36 + HA LYS 36 OK 68 68 100 100 3.4-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 60 60 100 100 4.2-5.5 3.6/11235=71, ~6195=54...(27) HG LEU 116 - HA LYS 36 far 0 65 0 - 9.0-13.4 HB2 LEU 69 - HA LYS 36 far 0 99 0 - 9.1-16.1 Violated in 0 structures by 0.00 A. Peak 662 from aliabs.peaks (3.86, 1.87, 32.12 ppm; 4.06 A): 1 out of 13 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 72 - HB3 LYS 76 poor 12 47 25 - 4.2-7.2 HD2 PRO 118 - HB2 LYS 48 far 0 91 0 - 6.2-12.0 HA LEU 72 - HB3 LYS 93 far 0 71 0 - 6.8-11.3 HD2 PRO 118 - HB3 LYS 48 far 0 95 0 - 7.2-11.1 HB2 SER 100 - HB3 LYS 93 far 0 39 0 - 7.5-14.7 HA MET 68 - HB3 LYS 93 far 0 73 0 - 7.9-12.7 HA ALA 104 - HB3 LYS 93 far 0 63 0 - 8.9-11.9 HA MET 68 - HB3 LYS 76 far 0 49 0 - 8.9-12.7 HA MET 68 - HB2 LYS 36 far 0 100 0 - 9.0-16.8 HA LEU 66 - HB2 LYS 36 far 0 78 0 - 9.1-14.7 HB2 SER 127 - HB3 LYS 76 far 0 39 0 - 9.8-13.5 HA LEU 66 - HB3 LYS 93 far 0 50 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 663 from aliabs.peaks (1.87, 1.87, 32.12 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB2 LYS 36 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 96 96 - 100 HB2 LYS 48 + HB2 LYS 48 OK 91 91 - 100 HB3 LYS 93 + HB3 LYS 93 OK 60 60 - 100 HB3 LYS 76 + HB3 LYS 76 OK 39 39 - 100 Peak 664 from aliabs.peaks (2.10, 1.87, 32.12 ppm; 3.19 A): 1 out of 18 assignments used, quality = 1.00: * HB3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 - HB3 LYS 48 far 12 78 15 - 3.6-6.3 HD2 ARG 49 - HB2 LYS 48 far 7 74 10 - 3.4-7.3 HB2 LEU 26 - HB2 LYS 36 far 4 83 5 - 3.4-10.3 HB3 GLN 25 - HB2 LYS 36 far 0 100 0 - 5.4-14.0 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 5.4-11.8 HB2 GLU 75 - HB3 LYS 76 far 0 24 0 - 5.5-7.1 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 5.9-8.2 HG2 PRO 118 - HB3 LYS 48 far 0 95 0 - 6.1-11.2 HG2 PRO 33 - HB2 LYS 36 far 0 100 0 - 6.5-10.7 HG3 PRO 33 - HB2 LYS 36 far 0 95 0 - 7.0-11.1 HG2 GLU 122 - HB3 LYS 48 far 0 93 0 - 8.5-13.7 HB2 GLU 75 - HB3 LYS 93 far 0 39 0 - 9.1-14.9 HB2 PRO 129 - HB2 LYS 48 far 0 82 0 - 9.2-13.4 HB2 PRO 129 - HB3 LYS 48 far 0 87 0 - 9.4-13.6 HG2 GLU 122 - HB2 LYS 48 far 0 89 0 - 9.4-13.7 HB VAL 53 - HB3 LYS 48 far 0 57 0 - 9.5-14.0 HB VAL 73 - HB3 LYS 93 far 0 55 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 665 from aliabs.peaks (1.40, 1.87, 32.12 ppm; 3.60 A): 6 out of 10 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 2.5-3.0 2.9=100 HG2 ARG 49 + HB2 LYS 48 OK 63 91 100 69 3.5-5.0 1265/4.3=30...(17) HG2 ARG 49 + HB3 LYS 48 OK 56 95 95 62 2.9-5.1 1265/4.3=30...(13) HB2 ARG 35 + HB2 LYS 36 OK 49 100 55 89 3.9-7.1 4.3/6203=43, 651/3.0=22...(22) HB VAL 82 + HB3 LYS 76 OK 24 44 55 99 4.4-8.0 ~8655=39, 2.1/8801=38...(27) HB3 LEU 39 - HB2 LYS 36 far 0 68 0 - 5.2-7.7 HB2 LEU 69 - HB3 LYS 93 far 0 55 0 - 7.2-12.9 HG3 LYS 93 - HB3 LYS 76 far 0 43 0 - 7.9-15.4 HG2 LYS 86 - HB3 LYS 76 far 0 43 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 666 from aliabs.peaks (1.58, 1.87, 32.12 ppm; 3.93 A): 1 out of 12 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 85 - HB3 LYS 76 poor 18 45 55 71 2.4-9.2 3.0/2618=16, 2640=14...(19) HD2 LYS 85 - HB3 LYS 76 poor 15 38 55 70 2.4-8.7 3.0/2618=16, 2640=13...(20) HB2 LEU 97 - HB3 LYS 93 far 3 50 5 - 5.2-10.5 HB2 LEU 66 - HB2 LYS 36 far 0 100 0 - 7.1-12.6 HB2 LEU 126 - HB3 LYS 76 far 0 40 0 - 7.3-12.3 HB2 LEU 79 - HB3 LYS 76 far 0 43 0 - 8.0-10.9 HG LEU 108 - HB3 LYS 93 far 0 46 0 - 8.3-10.7 HG2 ARG 55 - HB2 LYS 36 far 0 73 0 - 8.4-20.2 HG LEU 108 - HB3 LYS 76 far 0 29 0 - 9.4-12.0 HG3 ARG 55 - HB2 LYS 36 far 0 68 0 - 9.7-21.4 HG3 ARG 124 - HB3 LYS 76 far 0 49 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 667 from aliabs.peaks (1.73, 1.87, 32.12 ppm; 3.98 A): 2 out of 16 assignments used, quality = 1.00: * HD2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.9 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 44 44 100 100 2.6-4.1 3.4=100 HB2 ARG 49 - HB2 LYS 48 poor 18 88 20 - 5.1-6.7 HG3 ARG 89 - HB3 LYS 93 poor 18 71 25 - 4.2-9.1 HB2 GLU 81 - HB3 LYS 76 poor 17 47 55 68 3.7-8.5 707=18, 8677/4.6=18...(13) HB2 ARG 49 - HB3 LYS 48 far 9 93 10 - 5.4-7.1 HB3 GLU 81 - HB3 LYS 76 far 7 48 15 - 4.3-8.9 HG LEU 95 - HB3 LYS 93 far 2 41 5 - 5.4-9.0 HB2 LYS 85 - HB3 LYS 76 far 0 42 0 - 5.8-9.4 HB3 LEU 95 - HB3 LYS 93 far 0 37 0 - 6.4-8.9 HB3 LEU 95 - HB3 LYS 76 far 0 23 0 - 6.9-16.4 HD2 LYS 93 - HB3 LYS 76 far 0 28 0 - 7.0-16.9 HG LEU 66 - HB2 LYS 36 far 0 60 0 - 7.2-13.6 HB2 PRO 12 - HB3 LYS 93 far 0 41 0 - 8.8-25.5 HG LEU 95 - HB3 LYS 76 far 0 25 0 - 8.9-14.2 HG3 ARG 89 - HB3 LYS 76 far 0 47 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 669 from aliabs.peaks (3.02, 1.87, 32.12 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.6-5.3 4.8=100 HB2 PHE 67 - HB2 LYS 36 poor 10 100 40 26 4.0-11.8 655/3.0=15, 4550/10814=4...(6) HB3 ASP 65 - HB2 LYS 36 far 9 89 10 - 7.4-15.3 HB3 ASP 65 - HB3 LYS 93 far 6 59 10 - 6.8-15.5 HB2 HIS 10 - HB3 LYS 93 far 0 55 0 - 9.3-26.9 Violated in 0 structures by 0.00 A. Peak 670 from aliabs.peaks (3.02, 1.87, 32.12 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: HE2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 * HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.6-5.3 4.8=100 HA VAL 82 + HB3 LYS 76 OK 22 22 100 100 3.1-7.1 ~8655=90, ~8821=77...(35) HB2 PHE 67 - HB2 LYS 36 poor 10 100 40 26 4.0-11.8 655/3.0=15, 4550/10814=4...(6) HB3 ASP 65 - HB2 LYS 36 far 9 87 10 - 7.4-15.3 HB3 ASP 65 - HB3 LYS 93 far 6 57 10 - 6.8-15.5 HB2 HIS 10 - HB3 LYS 93 far 0 54 0 - 9.3-26.9 Violated in 0 structures by 0.00 A. Peak 673 from aliabs.peaks (3.86, 2.10, 32.12 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 PRO 118 + HB2 PRO 129 OK 54 77 75 95 4.6-6.9 3.0/3951=26, 3.0/3959=21...(21) HA GLN 133 - HB2 PRO 129 far 0 61 0 - 6.7-9.7 HB2 SER 127 - HB2 PRO 129 far 0 65 0 - 8.0-8.8 HA LEU 66 - HB3 LYS 36 far 0 78 0 - 8.6-14.3 HA MET 68 - HB3 LYS 36 far 0 100 0 - 9.1-16.8 Violated in 0 structures by 0.00 A. Peak 674 from aliabs.peaks (1.87, 2.10, 32.12 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HB3 LYS 36 far 13 89 15 - 3.4-13.6 HB3 LYS 24 - HB3 LYS 36 far 0 76 0 - 5.5-17.3 HB2 LYS 48 - HB2 PRO 129 far 0 76 0 - 9.2-13.4 HB3 LYS 48 - HB2 PRO 129 far 0 78 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 675 from aliabs.peaks (2.10, 2.10, 32.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 36 + HB3 LYS 36 OK 100 100 - 100 HB2 PRO 129 + HB2 PRO 129 OK 68 68 - 100 Peak 676 from aliabs.peaks (1.40, 2.10, 32.12 ppm; 4.03 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 35 + HB3 LYS 36 OK 34 100 35 96 3.4-6.7 4.3/6204=53...(24) HG LEU 132 - HB2 PRO 129 far 2 48 5 - 5.5-8.7 HB3 LEU 39 - HB3 LYS 36 far 0 68 0 - 5.9-7.6 HG2 ARG 49 - HB2 PRO 129 far 0 76 0 - 6.6-10.0 HD2 LYS 114 - HB2 PRO 129 far 0 54 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 677 from aliabs.peaks (1.58, 2.10, 32.12 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 66 - HB3 LYS 36 far 0 100 0 - 6.3-12.4 HG3 ARG 124 - HB2 PRO 129 far 0 78 0 - 7.5-15.6 HB2 LEU 79 - HB2 PRO 129 far 0 70 0 - 8.1-10.5 HG3 ARG 55 - HB3 LYS 36 far 0 68 0 - 8.8-21.7 HG2 ARG 55 - HB3 LYS 36 far 0 73 0 - 9.2-20.5 HB2 LEU 126 - HB2 PRO 129 far 0 66 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 678 from aliabs.peaks (1.73, 2.10, 32.12 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.6-4.2 3.6=100 HB2 ARG 49 - HB2 PRO 129 poor 15 74 20 - 4.5-10.2 HG LEU 66 - HB3 LYS 36 far 0 60 0 - 6.2-13.2 HB2 PRO 12 - HB3 LYS 36 far 0 65 0 - 8.6-27.2 Violated in 7 structures by 0.03 A. Peak 679 from aliabs.peaks (1.82, 2.10, 32.12 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.5-3.7 3.6=100 HB2 LYS 24 - HB3 LYS 36 far 0 99 0 - 5.5-17.2 HD2 LYS 34 - HB3 LYS 36 far 0 63 0 - 7.0-11.2 HD3 LYS 34 - HB3 LYS 36 far 0 81 0 - 7.5-10.8 HB VAL 80 - HB2 PRO 129 far 0 75 0 - 9.5-10.5 HB2 ARG 124 - HB2 PRO 129 far 0 73 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 680 from aliabs.peaks (3.02, 2.10, 32.12 ppm; 5.85 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 46 46 100 100 5.7-6.3 ~9526=76, ~9526=74...(40) HB2 PHE 67 - HB3 LYS 36 poor 20 100 20 - 4.7-11.2 HB3 ASP 65 - HB3 LYS 36 far 0 89 0 - 7.8-14.5 Violated in 0 structures by 0.00 A. Peak 681 from aliabs.peaks (3.02, 2.10, 32.12 ppm; 5.86 A): 3 out of 5 assignments used, quality = 1.00: HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=100 * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 48 48 100 100 5.7-6.3 ~9526=76, ~9526=75...(40) HB2 PHE 67 - HB3 LYS 36 poor 20 100 20 - 4.7-11.2 HB3 ASP 65 - HB3 LYS 36 far 0 87 0 - 7.8-14.5 Violated in 0 structures by 0.00 A. Peak 684 from aliabs.peaks (3.86, 1.40, 25.32 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.4-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 685 from aliabs.peaks (1.87, 1.40, 25.32 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 85 + HG2 LYS 86 OK 39 52 85 88 4.8-6.5 6972/6982=51, ~8861=23...(10) HB3 GLU 28 - HG2 LYS 36 far 9 89 10 - 2.6-14.2 HB3 LYS 24 - HG2 LYS 36 far 4 76 5 - 5.3-18.0 HB2 ARG 144 - HG2 LYS 86 far 0 55 0 - 5.7-26.0 HB3 ARG 89 - HG2 LYS 86 far 0 33 0 - 7.5-11.1 HB3 LYS 76 - HG2 LYS 86 far 0 45 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 686 from aliabs.peaks (2.10, 1.40, 25.32 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 26 - HG2 LYS 36 far 0 83 0 - 5.8-12.2 HB3 GLN 25 - HG2 LYS 36 far 0 100 0 - 6.4-15.9 HG2 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.8-11.1 HG3 PRO 33 - HG2 LYS 36 far 0 95 0 - 6.9-10.4 HB3 GLU 142 - HG2 LYS 86 far 0 55 0 - 8.3-19.4 Violated in 0 structures by 0.00 A. Peak 687 from aliabs.peaks (1.40, 1.40, 25.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + HG2 LYS 36 OK 100 100 - 100 HG2 LYS 86 + HG2 LYS 86 OK 49 49 - 100 Peak 688 from aliabs.peaks (1.58, 1.40, 25.32 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HG3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 145 - HG2 LYS 86 far 2 44 5 - 3.7-25.2 HG3 ARG 145 - HG2 LYS 86 far 2 44 5 - 4.2-25.0 HG3 ARG 109 - HG2 LYS 86 far 0 55 0 - 5.8-11.1 HD3 LYS 85 - HG2 LYS 86 far 0 52 0 - 6.6-8.8 HG2 ARG 109 - HG2 LYS 86 far 0 38 0 - 6.6-11.2 HD2 LYS 85 - HG2 LYS 86 far 0 44 0 - 7.1-9.6 HG2 ARG 144 - HG2 LYS 86 far 0 41 0 - 8.2-25.4 HB2 LEU 66 - HG2 LYS 36 far 0 100 0 - 8.6-13.8 HG3 ARG 55 - HG2 LYS 36 far 0 68 0 - 8.9-23.7 HG LEU 108 - HG2 LYS 86 far 0 34 0 - 9.1-12.9 HG2 ARG 55 - HG2 LYS 36 far 0 73 0 - 9.6-22.5 Violated in 0 structures by 0.00 A. Peak 689 from aliabs.peaks (1.73, 1.40, 25.32 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 85 + HG2 LYS 86 OK 39 48 95 84 5.1-6.6 4.6/6982=44, ~8861=24...(9) HB3 ARG 144 - HG2 LYS 86 far 0 56 0 - 5.9-24.9 HB3 ARG 109 - HG2 LYS 86 far 0 51 0 - 6.9-11.1 HG3 ARG 89 - HG2 LYS 86 far 0 53 0 - 7.3-12.3 HB2 PRO 12 - HG2 LYS 36 far 0 65 0 - 7.7-29.4 HG LEU 66 - HG2 LYS 36 far 0 60 0 - 8.4-14.7 HB3 GLU 81 - HG2 LYS 86 far 0 55 0 - 8.9-11.2 HB2 GLU 81 - HG2 LYS 86 far 0 53 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 690 from aliabs.peaks (1.82, 1.40, 25.32 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 86 + HG2 LYS 86 OK 38 38 100 100 2.2-3.0 3.0=100 HB2 LYS 24 - HG2 LYS 36 far 0 99 0 - 6.1-17.6 HD2 LYS 34 - HG2 LYS 36 far 0 63 0 - 6.1-11.4 HD3 LYS 34 - HG2 LYS 36 far 0 81 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 691 from aliabs.peaks (3.02, 1.40, 25.32 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=100 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 6.2-11.9 HB3 ASP 65 - HG2 LYS 36 far 0 89 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 692 from aliabs.peaks (3.02, 1.40, 25.32 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=100 * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=100 HA VAL 82 - HG2 LYS 86 far 3 25 10 - 5.8-7.3 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 6.2-11.9 HB3 ASP 65 - HG2 LYS 36 far 0 87 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 694 from aliabs.peaks (7.19, 1.58, 25.32 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.6-4.3 4.6=100 QD TYR 27 + HG3 LYS 36 OK 100 100 100 100 3.4-7.0 2.2/9779=100, ~10777=82...(31) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 2.2-4.5 3.9/6206=98, 4.4/9800=84...(25) Violated in 0 structures by 0.00 A. Peak 695 from aliabs.peaks (3.86, 1.58, 25.32 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 3.1-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from aliabs.peaks (1.87, 1.58, 25.32 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 28 - HG3 LYS 36 far 9 89 10 - 3.8-14.3 HB3 LYS 24 - HG3 LYS 36 far 0 76 0 - 6.3-17.6 Violated in 0 structures by 0.00 A. Peak 697 from aliabs.peaks (2.10, 1.58, 25.32 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 26 - HG3 LYS 36 far 0 83 0 - 5.7-11.8 HG2 PRO 33 - HG3 LYS 36 far 0 100 0 - 5.8-10.5 HG3 PRO 33 - HG3 LYS 36 far 0 95 0 - 6.3-10.1 HB3 GLN 25 - HG3 LYS 36 far 0 100 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 698 from aliabs.peaks (1.40, 1.58, 25.32 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 - HG3 LYS 36 poor 20 100 20 - 2.6-7.8 HB3 LEU 39 - HG3 LYS 36 far 0 68 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 699 from aliabs.peaks (1.58, 1.58, 25.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + HG3 LYS 36 OK 100 100 - 100 Peak 700 from aliabs.peaks (1.73, 1.58, 25.32 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 66 - HG3 LYS 36 far 0 60 0 - 8.4-14.4 HB2 PRO 12 - HG3 LYS 36 far 0 65 0 - 8.7-29.5 Violated in 0 structures by 0.00 A. Peak 701 from aliabs.peaks (1.82, 1.58, 25.32 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 63 0 - 6.1-10.1 HB2 LYS 24 - HG3 LYS 36 far 0 99 0 - 6.8-17.2 HD3 LYS 34 - HG3 LYS 36 far 0 81 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 702 from aliabs.peaks (3.02, 1.58, 25.32 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 10 100 10 - 5.8-11.1 HB3 ASP 65 - HG3 LYS 36 far 0 89 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 703 from aliabs.peaks (3.02, 1.58, 25.32 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 10 100 10 - 5.8-11.1 HB3 ASP 65 - HG3 LYS 36 far 0 87 0 - 8.7-14.8 Violated in 0 structures by 0.00 A. Peak 704 from aliabs.peaks (7.21, 1.58, 25.32 ppm; 6.27 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 2.2-4.5 6221=100, 6218/3.0=100...(25) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 1.6-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 705 from aliabs.peaks (7.19, 1.73, 28.90 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.9-4.7 5.6=100 QD TYR 27 + HD2 LYS 36 OK 100 100 100 100 4.5-7.7 ~11490=84, ~9779=84...(21) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 2.0-4.9 3.6/653=99, 3.9/6207=98...(17) Violated in 0 structures by 0.00 A. Peak 706 from aliabs.peaks (3.86, 1.73, 28.90 ppm; 5.90 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 4.0-5.1 5.3=100 HB2 SER 127 - HB2 GLU 81 lone 9 79 85 14 5.5-7.7 10265/8784=12 HB2 SER 127 - HB3 GLU 81 lone 6 81 60 12 5.6-8.3 10265/8784=11 HA LEU 72 - HB2 GLU 81 far 0 90 0 - 8.8-11.1 HA LEU 72 - HB3 GLU 81 far 0 93 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 707 from aliabs.peaks (1.87, 1.73, 28.90 ppm; 3.36 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.5-3.9 667=85, ~719=42...(28) HB3 LYS 76 + HB2 GLU 81 OK 22 79 50 55 3.7-8.5 667=15, 8801/11010=12...(12) HB3 LYS 85 - HB3 GLU 81 far 5 91 5 - 4.5-7.7 HB3 GLU 28 - HD2 LYS 36 far 4 89 5 - 4.5-14.8 HB3 LYS 76 - HB3 GLU 81 far 4 81 5 - 4.3-8.9 HB3 LEU 126 - HB2 GLU 81 far 0 82 0 - 5.0-8.1 HB3 LEU 126 - HB3 GLU 81 far 0 85 0 - 5.3-9.7 HB3 LYS 85 - HB2 GLU 81 far 0 88 0 - 5.3-7.4 HB3 LYS 24 - HD2 LYS 36 far 0 76 0 - 8.2-16.9 Violated in 3 structures by 0.04 A. Peak 708 from aliabs.peaks (2.10, 1.73, 28.90 ppm; 3.91 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.6-4.2 3.6=100 HB2 LEU 26 - HD2 LYS 36 far 4 83 5 - 5.2-12.5 HB VAL 73 - HB2 GLU 81 far 4 73 5 - 5.4-8.6 HB VAL 73 - HB3 GLU 81 far 0 76 0 - 5.7-9.8 HG2 PRO 33 - HD2 LYS 36 far 0 100 0 - 5.7-9.2 HG3 PRO 33 - HD2 LYS 36 far 0 95 0 - 5.8-8.9 HB3 GLN 25 - HD2 LYS 36 far 0 100 0 - 7.5-15.3 HB2 GLU 131 - HB2 GLU 81 far 0 80 0 - 7.7-10.7 HB2 GLU 131 - HB3 GLU 81 far 0 83 0 - 7.9-11.8 HB2 GLU 75 - HB2 GLU 81 far 0 52 0 - 8.6-10.9 HB2 GLU 75 - HB3 GLU 81 far 0 55 0 - 9.3-11.7 Violated in 4 structures by 0.02 A. Peak 709 from aliabs.peaks (1.40, 1.73, 28.90 ppm; 3.15 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HB VAL 82 + HB2 GLU 81 OK 32 86 40 93 4.4-6.1 2.1/11010=27...(24) HB2 ARG 35 - HD2 LYS 36 poor 20 100 20 - 3.9-8.2 HB VAL 82 - HB3 GLU 81 far 13 89 15 - 4.6-6.7 HB3 LEU 39 - HD2 LYS 36 far 0 68 0 - 8.0-10.0 HG2 LYS 86 - HB3 GLU 81 far 0 87 0 - 8.9-11.2 HB2 ARG 109 - HB3 GLU 81 far 0 86 0 - 9.0-13.1 HG2 LYS 86 - HB2 GLU 81 far 0 85 0 - 9.3-11.3 HB2 ARG 109 - HB2 GLU 81 far 0 83 0 - 9.5-12.1 HG LEU 132 - HB2 GLU 81 far 0 60 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 710 from aliabs.peaks (1.58, 1.73, 28.90 ppm; 3.24 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HB3 GLU 81 OK 67 80 90 93 1.7-6.8 ~10042=14, 11570/3.0=14...(33) HD2 LYS 85 + HB2 GLU 81 OK 62 77 85 95 3.3-6.7 ~10042=14, 11570/3.0=14...(41) HD3 LYS 85 + HB3 GLU 81 OK 29 91 35 93 3.2-7.3 ~10042=14, ~10043=13...(32) HD3 LYS 85 - HB2 GLU 81 poor 18 88 20 - 4.2-8.0 HB2 LEU 126 - HB2 GLU 81 far 0 80 0 - 5.1-8.9 HB2 LEU 126 - HB3 GLU 81 far 0 83 0 - 5.5-10.2 HB2 LEU 79 - HB2 GLU 81 far 0 85 0 - 6.0-7.1 HB2 LEU 79 - HB3 GLU 81 far 0 87 0 - 6.5-8.5 HB2 LEU 66 - HD2 LYS 36 far 0 100 0 - 9.1-14.0 HG3 ARG 124 - HB2 GLU 81 far 0 92 0 - 9.6-13.7 HG2 ARG 109 - HB2 GLU 81 far 0 69 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 711 from aliabs.peaks (1.73, 1.73, 28.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HD2 LYS 36 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 90 90 - 100 Peak 712 from aliabs.peaks (1.82, 1.73, 28.90 ppm; 2.50 A): 1 out of 12 assignments used, quality = 1.00: * HD3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 34 - HD2 LYS 36 far 0 63 0 - 4.0-10.4 HB VAL 80 - HB2 GLU 81 far 0 90 0 - 4.2-5.8 HB VAL 80 - HB3 GLU 81 far 0 92 0 - 4.4-6.0 HD3 LYS 34 - HD2 LYS 36 far 0 81 0 - 5.3-10.8 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 7.9-12.2 HB2 ARG 124 - HB2 GLU 81 far 0 87 0 - 8.3-14.4 HB3 LEU 72 - HB3 GLU 81 far 0 86 0 - 8.5-13.2 HD3 LYS 86 - HB2 GLU 81 far 0 69 0 - 8.5-11.7 HB2 LYS 24 - HD2 LYS 36 far 0 99 0 - 8.8-16.9 HB2 ARG 124 - HB3 GLU 81 far 0 90 0 - 9.1-15.7 HB3 LEU 72 - HB2 GLU 81 far 0 83 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 713 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 7.2-11.5 HB3 ASP 65 - HD2 LYS 36 far 0 89 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 714 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 82 + HB2 GLU 81 OK 47 48 100 99 3.9-5.5 3.2/11010=34, ~2437=29...(29) HA VAL 82 + HB3 GLU 81 OK 37 50 75 100 3.7-5.6 2.9/2454=29, ~2437=29...(33) HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 7.2-11.5 HB3 ASP 65 - HD2 LYS 36 far 0 87 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 715 from aliabs.peaks (7.21, 1.73, 28.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 37 + HD2 LYS 36 OK 100 100 100 100 2.0-4.9 6222=100, 6223/1.8=100...(18) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 1.9-4.7 5.6=100 Violated in 0 structures by 0.00 A. Peak 717 from aliabs.peaks (3.86, 1.82, 28.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.6-4.4 5.3=100 Violated in 0 structures by 0.00 A. Peak 718 from aliabs.peaks (1.87, 1.82, 28.90 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.6 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 4 89 5 - 5.2-14.1 HB3 LYS 24 - HD3 LYS 36 far 0 76 0 - 7.7-15.6 Violated in 0 structures by 0.00 A. Peak 719 from aliabs.peaks (2.10, 1.82, 28.90 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.5-3.7 3.6=100 HB2 LEU 26 - HD3 LYS 36 far 4 83 5 - 5.1-12.2 HG2 PRO 33 - HD3 LYS 36 far 0 100 0 - 5.6-8.4 HG3 PRO 33 - HD3 LYS 36 far 0 95 0 - 6.1-8.4 HB3 GLN 25 - HD3 LYS 36 far 0 100 0 - 6.4-14.4 Violated in 2 structures by 0.00 A. Peak 720 from aliabs.peaks (1.40, 1.82, 28.90 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 ARG 35 + HD3 LYS 36 OK 54 100 65 83 2.8-7.2 4.3/6208=34, 709/1.8=18...(23) HB3 LEU 39 - HD3 LYS 36 far 0 68 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 721 from aliabs.peaks (1.58, 1.82, 28.90 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 66 - HD3 LYS 36 far 0 100 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 722 from aliabs.peaks (1.73, 1.82, 28.90 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 66 - HD3 LYS 36 far 0 60 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 723 from aliabs.peaks (1.82, 1.82, 28.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 36 + HD3 LYS 36 OK 100 100 - 100 Peak 724 from aliabs.peaks (3.02, 1.82, 28.90 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 6.0-10.3 HB3 ASP 65 - HD3 LYS 36 far 0 89 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 725 from aliabs.peaks (3.02, 1.82, 28.90 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 6.0-10.3 HB3 ASP 65 - HD3 LYS 36 far 0 87 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 728 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.5-6.1 653/3.0=82, 654/3.0=80...(33) HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.1-6.3 653/3.0=82, 654/3.0=80...(32) Violated in 7 structures by 0.07 A. Peak 730 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 4.70 A): 6 out of 10 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=97, 719/3.0=85...(34) HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=97, 719/3.0=85...(34) HG2 PRO 33 + HE3 LYS 36 OK 66 100 80 83 4.2-7.9 3.8/10615=33...(18) HG3 PRO 33 + HE3 LYS 36 OK 51 94 65 83 4.3-8.3 3.8/10615=33...(18) HG2 PRO 33 + HE2 LYS 36 OK 29 100 35 82 4.7-9.0 3.8/10615=31...(18) HG3 PRO 33 + HE2 LYS 36 OK 23 95 30 82 4.4-8.7 3.8/10615=31...(18) HB2 LEU 26 - HE2 LYS 36 far 8 83 10 - 5.8-13.8 HB2 LEU 26 - HE3 LYS 36 far 0 83 0 - 6.7-12.8 HB3 GLN 25 - HE3 LYS 36 far 0 100 0 - 8.5-14.7 HB3 GLN 25 - HE2 LYS 36 far 0 100 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 731 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.74 A): 4 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=89, 1.8/732=37...(25) HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=89, 1.8/732=37...(25) HB2 ARG 35 + HE3 LYS 36 OK 28 100 40 70 2.9-8.3 720/3.0=22, 709/3.0=16...(15) HB2 ARG 35 + HE2 LYS 36 OK 21 100 30 69 2.2-8.4 720/3.0=22, 709/3.0=16...(15) HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 7.6-10.5 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 732 from aliabs.peaks (1.58, 3.02, 42.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=90, 710/3.0=45...(23) HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=90, 710/3.0=45...(22) Violated in 0 structures by 0.00 A. Peak 733 from aliabs.peaks (1.73, 3.02, 42.13 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 12 - HE2 LYS 36 far 0 65 0 - 8.3-31.6 Violated in 0 structures by 0.00 A. Peak 734 from aliabs.peaks (1.82, 3.02, 42.13 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 LYS 34 - HE3 LYS 36 far 4 80 5 - 4.4-9.8 HD2 LYS 34 - HE3 LYS 36 far 3 63 5 - 2.7-9.3 HD2 LYS 34 - HE2 LYS 36 far 3 63 5 - 4.3-9.9 HD3 LYS 34 - HE2 LYS 36 far 0 81 0 - 6.0-10.1 HB2 LYS 24 - HE2 LYS 36 far 0 99 0 - 7.7-18.1 HB2 LYS 24 - HE3 LYS 36 far 0 99 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 735 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Peak 736 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 Reference assignment not found: HE3 LYS 36 - HE2 LYS 36 Peak 739 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 36 + HE3 LYS 36 OK 100 100 100 100 5.1-6.3 653/3.0=82, 654/3.0=80...(32) HA LYS 36 + HE2 LYS 36 OK 100 100 100 100 4.5-6.1 653/3.0=82, 654/3.0=80...(33) Violated in 7 structures by 0.07 A. Peak 741 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 4.70 A): 6 out of 10 assignments used, quality = 1.00: * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 4.4-5.5 4.8=97, 719/3.0=85...(34) HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.7-5.5 4.8=97, 719/3.0=85...(34) HG2 PRO 33 + HE3 LYS 36 OK 66 100 80 83 4.2-7.9 3.8/10615=33...(18) HG3 PRO 33 + HE3 LYS 36 OK 51 95 65 83 4.3-8.3 3.8/10615=33...(18) HG2 PRO 33 + HE2 LYS 36 OK 29 100 35 82 4.7-9.0 3.8/10615=31...(18) HG3 PRO 33 + HE2 LYS 36 OK 23 94 30 82 4.4-8.7 3.8/10615=31...(18) HB2 LEU 26 - HE2 LYS 36 far 8 83 10 - 5.8-13.8 HB2 LEU 26 - HE3 LYS 36 far 0 83 0 - 6.7-12.8 HB3 GLN 25 - HE3 LYS 36 far 0 100 0 - 8.5-14.7 HB3 GLN 25 - HE2 LYS 36 far 0 100 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 742 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.70 A): 3 out of 6 assignments used, quality = 1.00: HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-3.9 3.9=86, 1.8/743=36...(25) * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.8-4.1 3.9=86, 1.8/743=36...(25) HB2 ARG 35 + HE3 LYS 36 OK 28 100 40 69 2.9-8.3 720/3.0=21, 709/3.0=15...(15) HB2 ARG 35 - HE2 LYS 36 poor 17 100 25 68 2.2-8.4 720/3.0=21, 709/3.0=15...(15) HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 7.6-10.5 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 743 from aliabs.peaks (1.58, 3.02, 42.13 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.0-3.6 3.9=90, 710/3.0=45...(23) * HG3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.1-4.2 3.9=90, 710/3.0=45...(22) Violated in 0 structures by 0.00 A. Peak 744 from aliabs.peaks (1.73, 3.02, 42.13 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 12 - HE2 LYS 36 far 0 65 0 - 8.3-31.6 Violated in 0 structures by 0.00 A. Peak 745 from aliabs.peaks (1.82, 3.02, 42.13 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 34 - HE3 LYS 36 far 4 81 5 - 4.4-9.8 HD2 LYS 34 - HE3 LYS 36 far 3 63 5 - 2.7-9.3 HD2 LYS 34 - HE2 LYS 36 far 3 63 5 - 4.3-9.9 HD3 LYS 34 - HE2 LYS 36 far 0 80 0 - 6.0-10.1 HB2 LYS 24 - HE2 LYS 36 far 0 99 0 - 7.7-18.1 HB2 LYS 24 - HE3 LYS 36 far 0 99 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 746 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Reference assignment not found: HE2 LYS 36 - HE3 LYS 36 Peak 747 from aliabs.peaks (3.02, 3.02, 42.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 36 + HE3 LYS 36 OK 100 100 - 100 HE2 LYS 36 + HE2 LYS 36 OK 100 100 - 100 Peak 750 from aliabs.peaks (4.03, 4.03, 58.63 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 HA GLU 81 + HA GLU 81 OK 91 91 - 100 HA GLU 122 + HA GLU 122 OK 58 58 - 100 HA LEU 69 + HA LEU 69 OK 33 33 - 100 Peak 751 from aliabs.peaks (2.03, 4.03, 58.63 ppm; 3.34 A): 3 out of 13 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HG3 GLU 122 + HA GLU 122 OK 58 59 100 98 3.0-4.1 3.9=64, 1.8/4061=46...(16) QE MET 59 - HA LEU 69 far 0 33 0 - 5.3-10.6 HB2 PRO 33 - HA GLU 37 far 0 95 0 - 6.2-10.9 HB3 LYS 34 - HA GLU 37 far 0 100 0 - 6.4-8.0 QE MET 113 - HA LEU 69 far 0 28 0 - 6.6-12.5 QE MET 113 - HA GLU 81 far 0 66 0 - 7.6-10.8 HB2 GLU 90 - HA LEU 69 far 0 41 0 - 7.6-10.8 HG3 GLU 122 - HA GLU 37 far 0 95 0 - 7.6-20.4 HB3 GLU 90 - HA LEU 69 far 0 28 0 - 8.6-11.0 HB3 GLU 37 - HA GLU 122 far 0 67 0 - 9.5-22.2 QE MET 113 - HA GLU 122 far 0 46 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 752 from aliabs.peaks (2.02, 4.03, 58.63 ppm; 3.35 A): 3 out of 13 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 122 + HA GLU 122 OK 61 62 100 98 3.0-4.1 3.9=64, 1.8/4061=46...(16) QE MET 59 - HA LEU 69 far 0 35 0 - 5.3-10.6 HB2 PRO 33 - HA GLU 37 far 0 92 0 - 6.2-10.9 HB3 LYS 34 - HA GLU 37 far 0 99 0 - 6.4-8.0 QE MET 113 - HA LEU 69 far 0 31 0 - 6.6-12.5 QE MET 113 - HA GLU 81 far 0 70 0 - 7.6-10.8 HB2 GLU 90 - HA LEU 69 far 0 42 0 - 7.6-10.8 HG3 GLU 122 - HA GLU 37 far 0 97 0 - 7.6-20.4 HB3 GLU 90 - HA LEU 69 far 0 31 0 - 8.6-11.0 HB3 GLU 37 - HA GLU 122 far 0 68 0 - 9.5-22.2 QE MET 113 - HA GLU 122 far 0 49 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 753 from aliabs.peaks (2.24, 4.03, 58.63 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.1-4.1 774=100, 1.8/781=67...(13) HG3 PRO 129 - HA GLU 122 far 2 37 5 - 3.4-12.2 HG2 MET 113 - HA LEU 69 far 0 36 0 - 6.6-12.4 HG3 GLU 90 - HA LEU 69 far 0 30 0 - 7.5-11.3 HB2 GLU 28 - HA GLU 37 far 0 97 0 - 8.3-17.3 HB2 GLU 28 - HA LEU 69 far 0 40 0 - 8.6-15.1 HG2 GLU 28 - HA GLU 37 far 0 90 0 - 9.3-16.7 HG2 GLN 62 - HA LEU 69 far 0 25 0 - 9.9-14.7 HG2 MET 113 - HA GLU 81 far 0 79 0 - 10.0-13.4 Violated in 8 structures by 0.12 A. Peak 754 from aliabs.peaks (2.38, 4.03, 58.63 ppm; 3.50 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.1-3.8 781=98, 1.8/774=80...(13) HB ILE 91 + HA LEU 69 OK 22 27 100 81 3.1-5.0 3.0/8964=41, 2.1/8975=39...(10) HG2 MET 59 - HA LEU 69 far 0 36 0 - 6.7-10.7 HG3 MET 59 - HA LEU 69 far 0 33 0 - 7.1-12.3 HG2 GLN 25 - HA LEU 69 far 0 39 0 - 7.9-13.1 HG3 GLN 25 - HA GLU 37 far 0 87 0 - 8.2-15.4 HG3 GLN 25 - HA LEU 69 far 0 33 0 - 8.2-14.1 HG2 GLN 25 - HA GLU 37 far 0 97 0 - 8.8-16.8 Violated in 3 structures by 0.02 A. Peak 755 from aliabs.peaks (7.87, 4.03, 58.63 ppm; 5.58 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA GLU 37 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 83 + HA GLU 81 OK 52 52 100 100 4.0-4.9 3.2/6919=93, 3.4/2437=85...(16) H TYR 119 - HA GLU 122 poor 16 52 30 - 6.6-8.0 H ILE 83 - HA LEU 69 far 0 22 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 756 from aliabs.peaks (8.57, 4.03, 58.63 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA GLU 37 OK 100 100 100 100 3.6-4.5 3.3/883=93, 6250/3.6=92...(16) H LEU 72 + HA LEU 69 OK 30 30 100 100 3.9-4.7 3.0/6753=79, 9918/4.9=75...(26) Violated in 0 structures by 0.00 A. Peak 757 from aliabs.peaks (2.83, 4.03, 58.63 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.99: * HB2 ASP 40 + HA GLU 37 OK 99 100 100 99 2.4-4.3 877=64, 1.8/883=61...(13) HB3 ASP 41 - HA GLU 37 poor 16 63 45 57 4.3-7.7 3.8/6289=46, 797/4.9=10...(5) HB2 ASN 128 - HA GLU 122 far 0 44 0 - 7.0-13.8 HB3 ASP 41 - HA GLU 122 far 0 35 0 - 7.7-14.7 HB3 ASN 139 - HA GLU 81 far 0 63 0 - 8.8-16.3 HB2 ASN 139 - HA GLU 81 far 0 91 0 - 9.3-15.6 HB2 ASN 130 - HA GLU 122 far 0 67 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 758 from aliabs.peaks (2.75, 4.03, 58.63 ppm; 4.05 A): 3 out of 22 assignments used, quality = 0.98: * HB3 ASP 40 + HA GLU 37 OK 95 100 100 95 2.6-4.1 883=48, 1.8/877=41...(11) HB2 ASN 84 + HA GLU 81 OK 49 49 100 98 2.4-4.0 1.8/2561=73, 4.0/6919=50...(11) HB2 ASP 41 + HA GLU 37 OK 34 85 80 50 2.7-6.6 3.8/6289=36, 796/4.9=8...(5) HE3 LYS 76 - HA GLU 81 poor 7 88 30 26 4.2-10.4 8803/8820=14, ~8777=6...(6) HB2 ASN 96 - HA LEU 69 far 6 41 15 - 4.3-12.9 HB2 PHE 38 - HA GLU 37 far 5 95 5 - 5.5-6.6 HE2 LYS 76 - HA GLU 81 far 5 91 5 - 5.1-10.9 HB3 TYR 70 - HA LEU 69 far 4 25 15 - 5.5-6.6 HB3 TYR 119 - HA GLU 122 far 0 35 0 - 5.7-8.0 HB3 GLU 120 - HA GLU 122 far 0 35 0 - 7.4-8.3 HE3 LYS 76 - HA LEU 69 far 0 41 0 - 7.5-9.7 HG3 MET 113 - HA LEU 69 far 0 43 0 - 7.9-12.1 HB3 GLU 120 - HA LEU 69 far 0 22 0 - 7.9-11.6 HE2 LYS 76 - HA LEU 69 far 0 43 0 - 8.1-10.6 HB2 PHE 38 - HA GLU 122 far 0 59 0 - 8.2-18.5 HB3 PHE 43 - HA GLU 37 far 0 99 0 - 8.5-11.8 HB2 ASP 41 - HA GLU 122 far 0 51 0 - 8.7-16.4 HB3 TYR 119 - HA GLU 37 far 0 63 0 - 9.1-14.7 HE2 LYS 114 - HA LEU 69 far 0 40 0 - 9.2-15.8 HG3 MET 113 - HA GLU 81 far 0 90 0 - 9.4-12.7 HB2 PHE 38 - HA LEU 69 far 0 38 0 - 9.7-12.8 HB3 GLU 120 - HA GLU 81 far 0 52 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 760 from aliabs.peaks (4.03, 2.03, 30.10 ppm; 3.71 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 5.3-10.2 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 6.3-11.8 HA LYS 123 - HB3 GLU 37 far 0 100 0 - 6.4-18.7 HA LYS 123 - HB2 GLU 37 far 0 100 0 - 6.7-18.9 HA LYS 24 - HB2 GLU 37 far 0 68 0 - 8.1-16.4 HA LYS 24 - HB3 GLU 37 far 0 68 0 - 9.4-17.5 HA GLU 122 - HB3 GLU 37 far 0 93 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 761 from aliabs.peaks (2.03, 2.03, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Peak 762 from aliabs.peaks (2.02, 2.03, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 Reference assignment not found: HB3 GLU 37 - HB2 GLU 37 Peak 763 from aliabs.peaks (2.24, 2.03, 30.10 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 - HB2 GLU 37 far 0 90 0 - 9.3-16.8 HB2 GLU 28 - HB2 GLU 37 far 0 97 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 764 from aliabs.peaks (2.38, 2.03, 30.10 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 25 - HB2 GLU 37 far 0 87 0 - 7.9-14.9 HG2 GLN 25 - HB2 GLU 37 far 0 97 0 - 8.9-14.7 HG3 GLN 25 - HB3 GLU 37 far 0 86 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 765 from aliabs.peaks (7.87, 2.03, 30.10 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.1-3.8 4.6=100 H PHE 38 + HB3 GLU 37 OK 100 100 100 100 2.4-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 767 from aliabs.peaks (4.03, 2.02, 30.10 ppm; 3.71 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 5.3-10.2 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 6.3-11.8 HA LYS 123 - HB3 GLU 37 far 0 100 0 - 6.4-18.7 HA LYS 123 - HB2 GLU 37 far 0 100 0 - 6.7-18.9 HA LYS 24 - HB2 GLU 37 far 0 68 0 - 8.1-16.4 HA LYS 24 - HB3 GLU 37 far 0 68 0 - 9.4-17.5 HA GLU 122 - HB3 GLU 37 far 0 93 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 768 from aliabs.peaks (2.03, 2.02, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Reference assignment not found: HB2 GLU 37 - HB3 GLU 37 Peak 769 from aliabs.peaks (2.02, 2.02, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 Peak 770 from aliabs.peaks (2.24, 2.02, 30.10 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 28 - HB2 GLU 37 far 0 90 0 - 9.3-16.8 HB2 GLU 28 - HB2 GLU 37 far 0 97 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 771 from aliabs.peaks (2.38, 2.02, 30.10 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 25 - HB2 GLU 37 far 0 86 0 - 7.9-14.9 HG2 GLN 25 - HB2 GLU 37 far 0 96 0 - 8.9-14.7 HG3 GLN 25 - HB3 GLU 37 far 0 87 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 772 from aliabs.peaks (7.87, 2.02, 30.10 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 GLU 37 OK 100 100 100 100 2.4-4.0 4.6=100 H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.1-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 774 from aliabs.peaks (4.03, 2.24, 36.00 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.1-4.1 753=100, 781/1.8=74...(14) HA LYS 24 - HG2 GLU 28 poor 12 40 30 - 3.0-11.1 HA VAL 63 - HG2 GLU 28 far 3 69 5 - 4.0-14.1 HD2 PRO 33 - HG2 GLU 37 far 0 65 0 - 5.4-9.2 HA LYS 123 - HG2 GLU 37 far 0 100 0 - 6.6-20.9 HD2 PRO 33 - HG2 GLU 28 far 0 38 0 - 8.2-14.3 HA GLU 37 - HG2 GLU 28 far 0 69 0 - 9.3-16.7 HA LYS 24 - HG2 GLU 37 far 0 68 0 - 9.3-17.5 Violated in 6 structures by 0.05 A. Peak 775 from aliabs.peaks (2.03, 2.24, 36.00 ppm; 3.12 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 15 100 15 - 3.8-7.6 HB2 PRO 33 - HG2 GLU 37 poor 11 95 40 28 3.6-8.6 505/10918=6, 1.8/330=4...(10) HB VAL 63 - HG2 GLU 28 far 7 47 15 - 3.4-13.1 HG3 GLU 122 - HG2 GLU 37 far 0 95 0 - 7.5-23.3 HG2 PRO 98 - HG2 GLU 28 far 0 52 0 - 7.9-19.2 HB2 GLU 37 - HG2 GLU 28 far 0 69 0 - 9.3-16.8 QE MET 59 - HG2 GLU 28 far 0 54 0 - 9.4-15.1 HB2 PRO 33 - HG2 GLU 28 far 0 61 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 776 from aliabs.peaks (2.02, 2.24, 36.00 ppm; 3.13 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 15 99 15 - 3.8-7.6 HB2 PRO 33 - HG2 GLU 37 poor 10 92 40 28 3.6-8.6 505/10918=6, 1.8/330=4...(10) HB VAL 63 - HG2 GLU 28 far 8 51 15 - 3.4-13.1 QE MET 11 - HG2 GLU 28 far 2 35 5 - 4.6-21.6 HG3 GLU 122 - HG2 GLU 37 far 0 97 0 - 7.5-23.3 HG2 PRO 98 - HG2 GLU 28 far 0 49 0 - 7.9-19.2 HB2 GLU 37 - HG2 GLU 28 far 0 69 0 - 9.3-16.8 QE MET 59 - HG2 GLU 28 far 0 57 0 - 9.4-15.1 HB2 PRO 33 - HG2 GLU 28 far 0 58 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 777 from aliabs.peaks (2.24, 2.24, 36.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 57 57 - 100 Peak 778 from aliabs.peaks (2.38, 2.24, 36.00 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 25 - HG2 GLU 28 far 8 54 15 - 1.9-9.8 HG2 GLN 25 - HG2 GLU 28 far 3 63 5 - 3.0-9.3 HG3 GLN 25 - HG2 GLU 37 far 0 87 0 - 7.7-16.7 HG3 MET 11 - HG2 GLU 28 far 0 64 0 - 8.5-29.6 HG2 GLN 25 - HG2 GLU 37 far 0 97 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 779 from aliabs.peaks (7.87, 2.24, 36.00 ppm; 6.23 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 1.9-4.8 6241=100, 786/1.8=100...(9) H PHE 38 - HG2 GLU 28 far 0 69 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 781 from aliabs.peaks (4.03, 2.38, 36.00 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.1-3.8 754=96, 774/1.8=81...(13) HD2 PRO 33 - HG3 GLU 37 far 0 65 0 - 5.2-10.8 HA LYS 24 - HG3 GLU 37 far 0 68 0 - 7.9-17.6 HA LYS 123 - HG3 GLU 37 far 0 100 0 - 8.2-20.6 Violated in 7 structures by 0.06 A. Peak 782 from aliabs.peaks (2.03, 2.38, 36.00 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 10 100 10 - 4.1-7.2 HB2 PRO 33 - HG3 GLU 37 poor 9 95 35 28 3.2-9.8 1.8/34=5, ~443=4...(9) HG3 GLU 122 - HG3 GLU 37 far 0 95 0 - 9.2-22.7 Violated in 0 structures by 0.00 A. Peak 783 from aliabs.peaks (2.02, 2.38, 36.00 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 10 99 10 - 4.1-7.2 HB2 PRO 33 - HG3 GLU 37 poor 9 92 35 28 3.2-9.8 1.8/34=5, ~443=4...(9) HG3 GLU 122 - HG3 GLU 37 far 0 97 0 - 9.2-22.7 Violated in 0 structures by 0.00 A. Peak 784 from aliabs.peaks (2.24, 2.38, 36.00 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 - HG3 GLU 37 far 0 97 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 785 from aliabs.peaks (2.38, 2.38, 36.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 Peak 787 from aliabs.peaks (7.87, 4.17, 60.77 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.7-2.9 2.9=100 H TYR 119 + HA GLU 120 OK 36 42 100 85 4.8-5.7 7474/2.9=64, 2.8/2820=27...(7) H PHE 38 - HA GLU 120 far 0 55 0 - 7.6-15.0 H TYR 119 - HA PHE 38 far 0 87 0 - 7.7-15.1 Violated in 0 structures by 0.00 A. Peak 788 from aliabs.peaks (4.17, 4.17, 60.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 38 + HA PHE 38 OK 100 100 - 100 HA GLU 120 + HA GLU 120 OK 54 54 - 100 HA TRP 88 + HA TRP 88 OK 30 30 - 100 Peak 789 from aliabs.peaks (2.77, 4.17, 60.77 ppm; 5.71 A): 6 out of 15 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 41 + HA PHE 38 OK 96 99 100 96 3.4-5.1 3.8/795=82, 1.8/903=48...(8) HB3 ASP 40 + HA PHE 38 OK 94 95 100 100 4.6-6.8 4.4/795=75, 883/4.9=54...(17) HB3 TYR 119 + HA GLU 120 OK 37 46 100 81 3.9-5.7 3.9/9424=42, 3.0/2820=35...(8) HE3 LYS 76 + HA TRP 88 OK 33 39 100 87 3.2-6.1 8973/8976=25...(13) HE2 LYS 76 + HA TRP 88 OK 30 36 100 83 4.2-6.6 8973/8976=24...(13) HB3 TYR 119 - HA PHE 38 poor 19 92 60 34 4.7-12.6 8148/8157=14...(7) HB2 PHE 38 - HA GLU 120 poor 14 55 25 - 4.7-13.2 HB3 PHE 43 - HA PHE 38 far 4 81 5 - 5.9-10.8 HB2 ASN 96 - HA TRP 88 far 0 26 0 - 7.2-14.7 HE2 LYS 114 - HA GLU 120 far 0 55 0 - 8.5-16.2 HG3 MET 113 - HA GLU 120 far 0 42 0 - 8.7-13.1 HB2 ASP 41 - HA GLU 120 far 0 54 0 - 9.2-13.1 HG3 GLN 111 - HA TRP 88 far 0 30 0 - 9.3-13.1 HG3 MET 113 - HA TRP 88 far 0 30 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 790 from aliabs.peaks (3.34, 4.17, 60.77 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 38 + HA PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 124 - HA GLU 120 poor 17 28 60 - 4.4-6.9 HB3 PHE 38 - HA GLU 120 far 3 55 5 - 6.0-14.2 HD3 ARG 109 - HA TRP 88 far 0 29 0 - 6.0-10.6 HD2 ARG 124 - HA PHE 38 far 0 63 0 - 8.3-17.3 Violated in 0 structures by 0.00 A. Peak 791 from aliabs.peaks (6.97, 4.17, 60.77 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 38 + HA PHE 38 OK 100 100 100 100 2.0-3.2 3.1=100 QD PHE 38 - HA GLU 120 poor 19 55 35 - 4.4-10.3 QE PHE 43 - HA PHE 38 far 0 97 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 792 from aliabs.peaks (6.29, 4.17, 60.77 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 38 + HA PHE 38 OK 100 100 100 100 4.3-5.4 4.7=100 QE PHE 38 + HA GLU 120 OK 45 55 95 85 2.1-8.6 4765=38, 2.2/4556=22...(15) Violated in 0 structures by 0.00 A. Peak 794 from aliabs.peaks (8.27, 4.17, 60.77 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 39 + HA PHE 38 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 39 - HA GLU 120 far 6 55 10 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 795 from aliabs.peaks (7.38, 4.17, 60.77 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 41 + HA PHE 38 OK 100 100 100 100 3.5-4.6 6289/4.9=78, 6290=70...(10) H GLY 77 - HA TRP 88 far 0 30 0 - 8.5-10.5 H GLY 77 - HA GLU 120 far 0 42 0 - 9.0-13.4 H LYS 114 - HA GLU 120 far 0 54 0 - 9.8-12.8 H ASP 41 - HA GLU 120 far 0 55 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 796 from aliabs.peaks (2.77, 4.17, 60.77 ppm; 5.76 A): 8 out of 16 assignments used, quality = 1.00: HB2 PHE 38 + HA PHE 38 OK 99 99 100 100 2.3-3.0 3.0=100 * HB2 ASP 41 + HA PHE 38 OK 96 100 100 96 3.4-5.1 3.8/795=83, 1.8/903=48...(8) HB3 ASP 40 + HA PHE 38 OK 85 85 100 100 4.6-6.8 4.4/795=76, 3.3/6275=49...(17) HB3 ASP 41 + HA PHE 38 OK 65 68 100 95 3.4-5.9 3.8/795=83, 903=27...(9) HB3 TYR 119 + HA GLU 120 OK 43 52 100 82 3.9-5.7 7471/9424=44...(9) HE3 LYS 76 + HA TRP 88 OK 30 36 100 86 3.2-6.1 8973/8976=26...(13) HE2 LYS 76 + HA TRP 88 OK 26 32 100 83 4.2-6.6 8973/8976=24...(13) HB3 TYR 119 + HA PHE 38 OK 23 98 65 35 4.7-12.6 10716/6.2=14...(7) HB2 PHE 38 - HA GLU 120 poor 13 54 25 - 4.7-13.2 HB3 PHE 43 - HA PHE 38 far 3 65 5 - 5.9-10.8 HB3 ASP 41 - HA GLU 120 far 0 31 0 - 7.7-12.3 HE2 LYS 114 - HA GLU 120 far 0 52 0 - 8.5-16.2 HG3 MET 113 - HA GLU 120 far 0 34 0 - 8.7-13.1 HB2 ASP 41 - HA GLU 120 far 0 55 0 - 9.2-13.1 HG3 GLN 111 - HA TRP 88 far 0 35 0 - 9.3-13.1 HG3 MET 113 - HA TRP 88 far 0 24 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 797 from aliabs.peaks (2.80, 4.17, 60.77 ppm; 5.75 A): 4 out of 10 assignments used, quality = 1.00: * HB3 ASP 41 + HA PHE 38 OK 97 100 100 97 3.4-5.9 3.8/795=83, 903=49...(9) HB2 ASP 41 + HA PHE 38 OK 65 68 100 95 3.4-5.1 3.8/795=83, 1.8/903=48...(8) HB2 ASP 40 + HA PHE 38 OK 63 63 100 100 4.8-7.0 4.4/795=76, 3.3/6275=49...(18) HB3 TYR 119 + HA GLU 120 OK 34 43 100 79 3.9-5.7 3.9/9424=43, 3.0/2820=35...(7) HB3 TYR 119 - HA PHE 38 poor 17 89 65 29 4.7-12.6 10716/6.2=12...(5) HB3 ASP 41 - HA GLU 120 far 0 55 0 - 7.7-12.3 HB2 ASP 41 - HA GLU 120 far 0 31 0 - 9.2-13.1 HG3 GLN 111 - HA TRP 88 far 0 33 0 - 9.3-13.1 HE3 LYS 114 - HA GLU 120 far 0 38 0 - 9.5-15.9 HB2 ASN 128 - HA GLU 120 far 0 54 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 798 from aliabs.peaks (2.07, 2.77, 39.24 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 3.3-6.3 9777/2.6=95, 592/1.8=94...(17) HB2 LEU 26 + HB2 PHE 38 OK 66 97 75 91 4.0-11.7 ~10555=52, ~10881=36...(10) HA ARG 35 + HB3 ASP 40 OK 38 80 70 67 6.5-9.1 6215/11185=35...(5) HG2 GLU 122 - HB2 PHE 38 poor 15 76 20 - 5.9-19.3 HG3 PRO 33 - HB2 PHE 38 poor 9 87 40 25 5.8-12.8 6160/8092=12...(6) HG2 PRO 33 - HB2 PHE 38 poor 7 60 45 26 5.6-12.3 6160/8092=12...(6) HB2 LEU 26 - HB3 ASP 40 far 0 74 0 - 8.5-14.0 HG2 GLU 122 - HB3 ASP 40 far 0 54 0 - 9.0-19.1 HG2 PRO 33 - HB3 ASP 40 far 0 41 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 800 from aliabs.peaks (4.17, 2.77, 39.24 ppm; 5.15 A): 2 out of 10 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 38 + HB3 ASP 40 OK 75 80 95 99 4.6-6.8 795/4.4=64, 6275/3.3=42...(18) HB2 SER 44 - HB3 ASP 40 poor 19 76 25 - 5.6-9.2 HB3 SER 44 - HB3 ASP 40 far 11 75 15 - 6.2-9.2 HA GLU 120 - HB2 PHE 38 far 10 100 10 - 4.7-13.2 HA PHE 43 - HB2 PHE 38 far 3 60 5 - 5.9-11.6 HA PHE 43 - HB3 ASP 40 far 0 41 0 - 7.5-8.9 HB2 SER 44 - HB2 PHE 38 far 0 98 0 - 8.2-11.7 HA CYS 121 - HB2 PHE 38 far 0 99 0 - 9.2-17.9 HB3 SER 44 - HB2 PHE 38 far 0 97 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 801 from aliabs.peaks (2.77, 2.77, 39.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 38 + HB2 PHE 38 OK 100 100 - 100 HB3 ASP 40 + HB3 ASP 40 OK 71 71 - 100 Peak 802 from aliabs.peaks (3.34, 2.77, 39.24 ppm; 6.26 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 38 + HB2 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 + HB3 ASP 40 OK 71 80 90 99 6.5-8.0 ~6250=54, ~8136=45...(15) HD2 ARG 124 - HB2 PHE 38 poor 13 63 20 - 6.8-16.0 HD2 PRO 57 - HB2 PHE 38 far 0 85 0 - 9.6-15.6 HD3 PRO 57 - HB2 PHE 38 far 0 68 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 803 from aliabs.peaks (6.97, 2.77, 39.24 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-2.8 2.6=100 QD PHE 38 + HB3 ASP 40 OK 75 80 95 98 6.4-8.3 8136/3.3=71, 3.1/800=41...(12) QE PHE 43 + HB3 ASP 40 OK 70 74 100 95 5.2-8.0 ~8138=46, ~10488=35...(11) QE PHE 43 + HB2 PHE 38 OK 35 97 65 56 5.2-8.9 5562/4.5=24, 9802/591=13...(11) HE21 GLN 25 - HB2 PHE 38 far 0 71 0 - 8.8-16.9 HE21 GLN 25 - HB3 ASP 40 far 0 50 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 806 from aliabs.peaks (8.27, 2.77, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 39 + HB2 PHE 38 OK 100 100 100 100 1.8-4.0 4.4=100 H LEU 39 + HB3 ASP 40 OK 80 80 100 100 4.5-5.8 6269/3.3=100, ~6279=43...(9) Violated in 0 structures by 0.00 A. Peak 807 from aliabs.peaks (2.07, 3.34, 39.24 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 3.3-6.8 592=100, 9777/2.6=95...(15) HB2 LEU 26 + HB3 PHE 38 OK 63 97 75 87 2.8-12.4 ~10555=52, ~10881=36...(6) HG3 PRO 33 - HB3 PHE 38 far 13 87 15 - 6.9-13.3 HG2 PRO 33 - HB3 PHE 38 lone 3 60 50 11 6.0-12.0 ~798=3, 798/1.8=3...(4) HG2 GLU 122 - HB3 PHE 38 lone 3 76 30 12 5.6-19.9 9781/4.5=10 HD2 ARG 49 - HB3 PHE 38 far 0 96 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 808 from aliabs.peaks (7.87, 3.34, 39.24 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.4-3.6 3.2=100 H TYR 119 - HB3 PHE 38 far 0 87 0 - 7.0-16.3 Violated in 0 structures by 0.00 A. Peak 809 from aliabs.peaks (4.17, 3.34, 39.24 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 120 - HB3 PHE 38 far 0 100 0 - 6.0-14.2 HA PHE 43 - HB3 PHE 38 far 0 60 0 - 6.5-12.4 HB3 SER 44 - HB3 PHE 38 far 0 97 0 - 8.6-13.3 HB2 SER 44 - HB3 PHE 38 far 0 98 0 - 8.9-11.8 HA CYS 121 - HB3 PHE 38 far 0 99 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 810 from aliabs.peaks (2.77, 3.34, 39.24 ppm; 4.90 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 38 + HB3 PHE 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 41 + HB3 PHE 38 OK 26 99 35 74 6.0-8.0 ~903=25, ~797=20...(9) HB3 TYR 119 - HB3 PHE 38 lone 4 92 30 15 4.5-13.9 10716/5.8=9, ~3993=3, 796/3.0=2 HB3 PHE 43 - HB3 PHE 38 far 4 81 5 - 6.1-12.6 HB3 ASP 40 - HB3 PHE 38 far 0 95 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 811 from aliabs.peaks (3.34, 3.34, 39.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 38 + HB3 PHE 38 OK 100 100 - 100 Peak 812 from aliabs.peaks (6.97, 3.34, 39.24 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-2.8 2.6=100 QE PHE 43 - HB3 PHE 38 far 14 97 15 - 4.7-9.6 HE21 GLN 25 - HB3 PHE 38 far 0 71 0 - 7.4-17.7 Violated in 0 structures by 0.00 A. Peak 813 from aliabs.peaks (6.29, 3.34, 39.24 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + HB3 PHE 38 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 815 from aliabs.peaks (8.27, 3.34, 39.24 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + HB3 PHE 38 OK 100 100 100 100 1.9-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 817 from aliabs.peaks (3.20, 3.20, 57.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 39 + HA LEU 39 OK 100 100 - 100 Peak 818 from aliabs.peaks (0.98, 3.20, 57.29 ppm; 6.20 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 2.7-3.0 3.0=100 QD1 LEU 116 + HA LEU 39 OK 66 68 100 97 2.5-7.1 2.1/9376=52, 818=30...(20) HG3 ARG 35 + HA LEU 39 OK 25 89 30 95 6.1-10.8 ~10759=29, 847/3.7=23...(17) QD1 LEU 29 - HA LEU 39 poor 20 100 20 - 5.6-10.8 QG2 VAL 63 - HA LEU 39 poor 17 68 25 - 7.4-11.5 QG2 THR 51 - HA LEU 39 far 0 97 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 819 from aliabs.peaks (1.38, 3.20, 57.29 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.2-2.5 3.0=100 HG LEU 116 + HA LEU 39 OK 63 65 100 97 4.2-8.1 2.1/9376=52, 2.1/9373=33...(16) HB2 ARG 35 + HA LEU 39 OK 39 60 65 100 6.7-9.1 ~6252=47, 856/3.8=37...(25) HB2 LEU 69 - HA LEU 39 poor 20 99 20 - 7.3-13.0 HG2 LYS 36 - HA LEU 39 far 0 68 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 821 from aliabs.peaks (0.03, 3.20, 57.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HA LEU 39 OK 100 100 100 100 3.7-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 822 from aliabs.peaks (0.70, 3.20, 57.29 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HA LEU 39 OK 100 100 100 100 1.7-3.2 3.9=100 QD2 LEU 66 + HA LEU 39 OK 92 98 95 99 2.0-6.8 822=45, 859/3.8=36...(29) HB3 LEU 116 - HA LEU 39 far 7 73 10 - 4.6-9.4 Violated in 0 structures by 0.00 A. Peak 830 from aliabs.peaks (0.98, 0.98, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 39 + HB2 LEU 39 OK 100 100 - 100 Peak 831 from aliabs.peaks (1.38, 0.98, 40.66 ppm; 5.14 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HB2 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 35 + HB2 LEU 39 OK 30 60 50 100 5.0-7.9 ~8100=36, ~8100=34...(48) HG2 LYS 36 - HB2 LEU 39 far 10 68 15 - 5.6-8.1 HG LEU 116 - HB2 LEU 39 far 3 65 5 - 6.5-10.9 HB2 LEU 69 - HB2 LEU 39 far 0 99 0 - 8.3-13.9 Violated in 0 structures by 0.00 A. Peak 832 from aliabs.peaks (1.77, 0.98, 40.66 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 100 100 100 100 3.8-8.3 ~8100=62, ~8100=60...(55) HG LEU 66 + HB2 LEU 39 OK 91 96 95 100 3.6-8.5 ~11496=76, ~11497=72...(41) HD2 LYS 34 + HB2 LEU 39 OK 30 81 50 75 6.2-10.5 ~8120=17, ~8120=17...(18) HD3 LYS 34 - HB2 LEU 39 poor 16 63 25 - 6.2-11.5 HB3 ARG 55 - HB2 LEU 39 far 10 97 10 - 7.9-14.5 HG2 PRO 57 - HB2 LEU 39 far 0 65 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 833 from aliabs.peaks (0.03, 0.98, 40.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.0-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 834 from aliabs.peaks (0.70, 0.98, 40.66 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 3.1-3.2 3.2=100 QD2 LEU 66 + HB2 LEU 39 OK 93 98 95 100 3.1-7.2 843/1.8=44, 859/3.2=43...(40) HB3 LEU 116 - HB2 LEU 39 far 0 73 0 - 7.2-11.7 Violated in 0 structures by 0.00 A. Peak 839 from aliabs.peaks (0.98, 1.38, 40.66 ppm; 5.05 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 116 + HB3 LEU 39 OK 37 68 55 98 3.1-8.4 ~9376=29, ~10692=23...(33) HG3 ARG 35 + HB3 LEU 39 OK 27 89 30 100 5.1-10.0 ~8111=33, ~8111=27...(42) QD1 LEU 29 - HB3 LEU 39 far 15 100 15 - 4.3-10.4 QG2 VAL 63 - HB3 LEU 39 poor 8 68 40 29 5.7-10.1 855/3.2=10, ~11064=8...(5) Violated in 0 structures by 0.00 A. Peak 840 from aliabs.peaks (1.38, 1.38, 40.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 39 + HB3 LEU 39 OK 100 100 - 100 Peak 841 from aliabs.peaks (1.77, 1.38, 40.66 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 66 + HB3 LEU 39 OK 96 96 100 100 2.1-7.8 ~11496=76, ~11497=72...(46) HB3 ARG 35 + HB3 LEU 39 OK 95 100 95 100 4.4-8.5 ~8100=62, ~8100=60...(50) HD2 LYS 34 + HB3 LEU 39 OK 27 81 45 76 6.3-11.8 ~8120=17, ~8120=17...(17) HB3 ARG 55 - HB3 LEU 39 far 15 97 15 - 6.7-13.0 HD3 LYS 34 - HB3 LEU 39 far 9 63 15 - 6.7-12.7 HG2 PRO 57 - HB3 LEU 39 far 0 65 0 - 8.7-11.9 HG LEU 95 - HB3 LEU 39 far 0 93 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 842 from aliabs.peaks (0.03, 1.38, 40.66 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 843 from aliabs.peaks (0.70, 1.38, 40.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 98 98 100 100 1.8-6.4 ~11496=75, 10792/3.2=72...(43) HB3 LEU 116 - HB3 LEU 39 poor 15 73 20 - 6.2-11.2 Violated in 0 structures by 0.00 A. Peak 846 from aliabs.peaks (3.20, 1.77, 26.52 ppm; 6.80 A): 3 out of 15 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 3.1-3.8 3.7=100 HA LEU 39 + HG LEU 66 OK 85 85 100 100 3.8-6.9 822/2.1=48...(21) HA VAL 73 + HG LEU 72 OK 60 60 100 100 4.6-6.7 ~2148=88, ~2156=79...(35) HG3 MET 46 - HG LEU 66 poor 19 73 45 58 6.6-10.3 10692/11089=28...(5) HD2 ARG 55 - HG LEU 66 poor 17 85 20 - 7.3-13.6 HA VAL 73 - HG LEU 95 poor 10 68 35 41 5.2-11.1 10639/8972=19...(8) HD3 ARG 55 - HG LEU 39 far 5 100 5 - 8.0-17.5 HG3 MET 46 - HG LEU 39 far 5 92 5 - 8.2-12.0 HB3 TYR 117 - HG LEU 66 far 4 71 5 - 8.1-12.9 HD3 ARG 124 - HG LEU 95 far 2 44 5 - 8.1-16.2 HD3 ARG 124 - HG LEU 72 far 2 38 5 - 8.0-13.7 HD3 ARG 55 - HG LEU 66 lone 1 85 25 6 6.8-14.3 8240/10452=3 HD2 ARG 55 - HG LEU 39 far 0 100 0 - 8.7-16.4 HD3 ARG 124 - HG LEU 66 far 0 58 0 - 9.0-16.8 HD3 ARG 124 - HG LEU 39 far 0 76 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 847 from aliabs.peaks (0.98, 1.77, 26.52 ppm; 4.87 A): 8 out of 18 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 ARG 35 + HG LEU 39 OK 75 89 85 100 2.8-7.3 ~8111=39, ~8111=32...(38) QD1 LEU 116 + HG LEU 66 OK 51 51 100 100 1.5-5.3 2.1/11089=78...(37) HB2 LEU 39 + HG LEU 66 OK 51 85 60 100 3.6-8.5 834/2.1=42, ~11496=41...(39) QG2 VAL 63 + HG LEU 66 OK 38 51 75 98 4.5-7.4 10990/2.1=94...(9) QD1 LEU 116 + HG LEU 39 OK 30 68 45 97 4.5-8.2 ~8111=26, ~3897=23...(30) QD1 LEU 29 + HG LEU 39 OK 29 100 35 82 4.0-8.7 11472/2.1=44, ~10976=26...(15) QD1 LEU 29 + HG LEU 66 OK 24 85 30 95 5.0-9.3 8062/8385=52...(12) QD1 LEU 29 - HG LEU 72 poor 14 60 35 66 4.7-9.7 8071/5.3=45...(6) QD1 LEU 29 - HG LEU 95 poor 14 68 55 37 3.4-9.0 8072/8389=21...(8) QG2 VAL 63 - HG LEU 39 poor 14 68 20 - 6.0-9.5 HG3 ARG 35 - HG LEU 66 far 10 70 15 - 4.9-12.3 QD1 LEU 116 - HG LEU 95 poor 10 39 25 - 5.0-9.6 QG2 VAL 63 - HG LEU 95 far 4 39 10 - 5.4-10.6 QD1 LEU 116 - HG LEU 72 far 0 34 0 - 7.7-10.8 QG2 THR 51 - HG LEU 66 far 0 79 0 - 8.9-11.1 QG2 VAL 63 - HG LEU 72 far 0 34 0 - 9.2-13.2 HG3 ARG 35 - HG LEU 95 far 0 54 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 848 from aliabs.peaks (1.38, 1.77, 26.52 ppm; 6.80 A): 10 out of 20 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 39 + HG LEU 66 OK 85 85 100 100 2.1-7.8 ~11496=76, ~11497=72...(45) HB2 LEU 69 + HG LEU 66 OK 82 82 100 100 4.2-7.5 ~8478=83, ~9890=61...(24) HB2 LEU 69 + HG LEU 95 OK 66 66 100 100 1.7-7.7 ~9066=87, ~9072=76...(37) HB2 ARG 35 + HG LEU 39 OK 60 60 100 100 3.4-5.8 ~8100=73, ~8100=70...(45) HG2 LYS 36 + HG LEU 39 OK 54 68 90 89 5.8-8.3 4.6/6197=46, 3.8/8134=36...(11) HG LEU 116 + HG LEU 66 OK 49 49 100 100 2.0-6.1 ~9393=99, 2.1/11089=98...(34) HB2 LEU 69 + HG LEU 72 OK 40 58 70 100 5.8-9.1 ~9957=56, ~2008=34...(36) HG LEU 116 + HG LEU 39 OK 36 65 55 99 6.5-9.9 ~8111=39, ~3897=31...(25) HD3 LYS 76 + HG LEU 72 OK 35 49 80 90 2.9-9.7 ~8544=44, 8666/8981=24...(12) HB VAL 82 - HG LEU 95 poor 14 57 25 - 6.9-12.5 HB2 LEU 69 - HG LEU 39 far 10 99 10 - 8.2-12.0 HB2 ARG 35 - HG LEU 66 far 7 45 15 - 3.6-10.9 HD3 LYS 76 - HG LEU 95 far 6 56 10 - 7.7-13.5 HB VAL 82 - HG LEU 72 far 2 50 5 - 8.0-10.7 HG LEU 116 - HG LEU 95 far 2 37 5 - 8.1-13.3 HG2 LYS 36 - HG LEU 66 far 0 51 0 - 8.4-14.7 HB2 ARG 35 - HG LEU 95 far 0 34 0 - 8.6-16.1 HB2 ARG 109 - HG LEU 95 far 0 60 0 - 9.1-15.9 HB3 LEU 39 - HG LEU 95 far 0 68 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 849 from aliabs.peaks (1.77, 1.77, 26.52 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 39 + HG LEU 39 OK 100 100 - 100 HG LEU 66 + HG LEU 66 OK 77 77 - 100 HG LEU 95 + HG LEU 95 OK 59 59 - 100 HG LEU 72 + HG LEU 72 OK 54 54 - 100 Peak 850 from aliabs.peaks (0.03, 1.77, 26.52 ppm; 5.91 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 39 + HG LEU 66 OK 85 85 100 100 2.7-5.9 ~11496=75, ~11497=70...(47) QD1 LEU 39 - HG LEU 95 far 7 68 10 - 7.2-11.7 QD1 LEU 39 - HG LEU 72 far 0 60 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 851 from aliabs.peaks (0.70, 1.77, 26.52 ppm; 4.66 A): 4 out of 18 assignments used, quality = 1.00: * QD2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 66 + HG LEU 39 OK 98 98 100 100 3.7-6.1 ~11496=47, 859/2.1=46...(40) QD2 LEU 39 + HG LEU 66 OK 85 85 100 100 1.7-5.7 11496/2.9=77...(39) QD2 LEU 66 + HG LEU 66 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 72 poor 10 49 20 - 4.7-10.7 HB3 LEU 116 - HG LEU 66 far 8 56 15 - 4.3-7.9 QD2 LEU 87 - HG LEU 95 far 6 56 10 - 5.7-12.4 QD2 LEU 66 - HG LEU 95 far 3 64 5 - 5.9-11.4 QD1 ILE 83 - HG LEU 95 far 0 57 0 - 6.3-12.0 QD1 LEU 87 - HG LEU 72 far 0 31 0 - 6.3-9.6 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 7.3-11.7 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 7.6-11.6 QD1 LEU 87 - HG LEU 95 far 0 36 0 - 7.8-12.3 HB3 LEU 116 - HG LEU 95 far 0 43 0 - 8.3-14.1 QD2 LEU 66 - HG LEU 72 far 0 56 0 - 8.7-12.7 QD2 LEU 39 - HG LEU 72 far 0 60 0 - 8.8-13.9 QD1 ILE 83 - HG LEU 72 far 0 50 0 - 9.0-12.1 QD1 ILE 83 - HG LEU 66 far 0 73 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 853 from aliabs.peaks (8.27, 0.03, 26.33 ppm; 5.57 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.4-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 854 from aliabs.peaks (3.20, 0.03, 26.33 ppm; 5.66 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 39 + QD1 LEU 39 OK 100 100 100 100 3.7-4.1 3.8=100 HD2 ARG 55 - QD1 LEU 39 lone 4 100 35 11 5.3-12.6 3.0/10976=5, 3.0/10976=4 HD3 ARG 55 - QD1 LEU 39 lone 3 100 30 10 4.8-13.5 3.0/10976=5, 3.0/10976=4 HG3 MET 46 - QD1 LEU 39 far 0 92 0 - 7.4-10.4 HD3 ARG 124 - QD1 LEU 39 far 0 76 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 855 from aliabs.peaks (0.98, 0.03, 26.33 ppm; 4.29 A): 5 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.0-2.6 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 72 100 75 97 1.8-6.9 8075/10907=59, 11472=28...(24) HG3 ARG 35 + QD1 LEU 39 OK 71 89 80 100 1.9-6.5 1.8/8111=47, 3.9/8100=36...(46) QG2 VAL 63 + QD1 LEU 39 OK 40 68 80 74 3.4-7.1 10990/11159=23...(16) QD1 LEU 116 + QD1 LEU 39 OK 33 68 50 97 3.8-7.1 2.1/8111=32, 863/2.1=21...(35) QG2 THR 51 - QD1 LEU 39 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 856 from aliabs.peaks (1.38, 0.03, 26.33 ppm; 4.97 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 60 60 100 100 2.4-5.3 3.0/8100=56, 2.9/8111=47...(51) HG2 LYS 36 + QD1 LEU 39 OK 34 68 55 91 4.8-7.4 3.8/8104=67...(14) HG LEU 116 - QD1 LEU 39 poor 20 65 30 - 5.6-9.0 HB2 LEU 69 - QD1 LEU 39 poor 12 99 30 39 5.4-9.5 2010/9811=10...(11) Violated in 0 structures by 0.00 A. Peak 857 from aliabs.peaks (1.77, 0.03, 26.33 ppm; 4.25 A): 4 out of 11 assignments used, quality = 1.00: * HG LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 + QD1 LEU 39 OK 99 100 100 100 1.6-5.2 3.0/8100=40, 2.9/8111=37...(48) HG LEU 66 + QD1 LEU 39 OK 91 96 95 100 2.7-5.9 2.1/859=44...(44) HD2 LYS 34 + QD1 LEU 39 OK 29 81 50 73 4.7-8.5 8099/8126=15...(25) HD3 LYS 34 - QD1 LEU 39 far 9 63 15 - 4.0-9.0 HB3 ARG 55 - QD1 LEU 39 far 5 97 5 - 5.4-11.9 HG2 PRO 57 - QD1 LEU 39 far 0 65 0 - 6.2-10.7 HB2 PRO 12 - QD1 LEU 39 far 0 93 0 - 7.1-20.3 HG LEU 95 - QD1 LEU 39 far 0 93 0 - 7.2-11.7 HB3 MET 59 - QD1 LEU 39 far 0 100 0 - 8.2-14.0 HG LEU 72 - QD1 LEU 39 far 0 97 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 858 from aliabs.peaks (0.03, 0.03, 26.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD1 LEU 39 OK 100 100 - 100 Peak 859 from aliabs.peaks (0.70, 0.03, 26.33 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 39 + QD1 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 66 + QD1 LEU 39 OK 98 98 100 100 2.4-4.8 851/2.1=29, ~11496=28...(56) HB3 LEU 116 - QD1 LEU 39 far 0 73 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 862 from aliabs.peaks (3.20, 0.70, 22.14 ppm; 4.31 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.7-3.2 3.9=100 HA VAL 73 + QD2 LEU 87 OK 50 73 85 81 2.8-6.7 11035/10055=34...(17) HG3 MET 46 - QD2 LEU 39 far 5 92 5 - 5.1-10.2 HD3 ARG 55 - QD2 LEU 39 far 0 100 0 - 5.9-14.3 HD2 ARG 55 - QD2 LEU 39 far 0 100 0 - 6.3-13.5 HD3 ARG 124 - QD2 LEU 39 far 0 76 0 - 7.0-12.8 HB3 TYR 117 - QD2 LEU 39 far 0 90 0 - 8.4-12.8 HD3 ARG 124 - QD2 LEU 87 far 0 48 0 - 9.0-15.0 HA VAL 73 - QD2 LEU 39 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 863 from aliabs.peaks (0.98, 0.70, 22.14 ppm; 3.78 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 116 + QD2 LEU 39 OK 63 68 95 97 2.3-6.5 2.1/3897=24, 863=23...(36) HG3 ARG 35 + QD2 LEU 39 OK 48 89 55 98 2.6-7.3 ~8111=24, 1.8/8121=23...(40) QD1 LEU 29 + QD2 LEU 39 OK 40 100 45 89 2.9-7.2 8075/10913=31...(25) QG2 VAL 63 - QD2 LEU 39 poor 17 68 45 54 4.3-9.1 10990/1912=28...(10) HG12 ILE 136 - QD2 LEU 87 far 0 50 0 - 7.8-13.2 QD1 LEU 116 - QD2 LEU 87 far 0 42 0 - 8.2-12.4 QG2 THR 51 - QD2 LEU 39 far 0 97 0 - 8.2-11.7 QD1 LEU 29 - QD2 LEU 87 far 0 73 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 864 from aliabs.peaks (1.38, 0.70, 22.14 ppm; 4.67 A): 7 out of 11 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.6 3.2=100 HD3 LYS 76 + QD2 LEU 87 OK 60 60 100 100 3.3-5.6 8665/2.1=41, ~8662=40...(32) HB VAL 82 + QD2 LEU 87 OK 58 61 95 100 3.0-6.6 ~8882=69, ~8882=68...(47) HB2 ARG 35 + QD2 LEU 39 OK 51 60 85 100 3.7-6.4 ~8100=36, ~8100=34...(49) HG LEU 116 + QD2 LEU 39 OK 49 65 80 94 3.5-8.1 2.1/3897=29, 2.1/3889=26...(22) HG2 LYS 86 + QD2 LEU 87 OK 27 63 60 70 4.3-8.0 6994/4.8=38...(6) HB2 LEU 69 + QD2 LEU 39 OK 21 99 50 42 5.0-8.6 1880/8117=16...(11) HB2 ARG 109 - QD2 LEU 87 far 0 64 0 - 6.2-10.3 HG2 LYS 36 - QD2 LEU 39 far 0 68 0 - 6.5-8.8 HB2 LEU 69 - QD2 LEU 87 far 0 70 0 - 7.9-12.5 HG LEU 132 - QD2 LEU 87 far 0 73 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 865 from aliabs.peaks (1.77, 0.70, 22.14 ppm; 4.05 A): 4 out of 16 assignments used, quality = 1.00: * HG LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 66 + QD2 LEU 39 OK 91 96 95 100 1.7-5.7 2.9/11496=62...(42) HB3 ARG 35 + QD2 LEU 39 OK 65 100 65 100 2.8-6.4 857/2.1=32, 865=29...(48) HD2 LYS 34 + QD2 LEU 39 OK 30 81 60 61 2.9-8.7 8099/8131=12, 865=10...(22) HD3 LYS 34 - QD2 LEU 39 poor 15 63 40 58 3.5-9.1 8099/8131=10, 1.8/865=9...(21) HD3 LYS 86 - QD2 LEU 87 poor 12 38 30 - 4.1-8.9 HG LEU 72 - QD2 LEU 87 far 7 67 10 - 4.7-10.7 HB ILE 83 - QD2 LEU 87 far 4 73 5 - 5.4-9.6 HG2 PRO 57 - QD2 LEU 39 far 0 65 0 - 5.7-10.8 HG LEU 95 - QD2 LEU 87 far 0 63 0 - 5.7-12.4 HB3 ARG 55 - QD2 LEU 39 far 0 97 0 - 6.4-12.7 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 7.6-11.6 HB3 ARG 145 - QD2 LEU 87 far 0 55 0 - 8.7-23.6 HB2 PRO 12 - QD2 LEU 39 far 0 93 0 - 8.8-21.5 HG LEU 72 - QD2 LEU 39 far 0 97 0 - 8.8-13.9 HB3 MET 59 - QD2 LEU 39 far 0 100 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 866 from aliabs.peaks (0.03, 0.70, 22.14 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 39 + QD2 LEU 39 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 867 from aliabs.peaks (0.70, 0.70, 22.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 39 + QD2 LEU 39 OK 100 100 - 100 QD2 LEU 87 + QD2 LEU 87 OK 60 60 - 100 Peak 868 from aliabs.peaks (8.57, 0.70, 22.14 ppm; 6.08 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 40 + QD2 LEU 39 OK 100 100 100 100 3.7-4.7 3.6/862=97, 6281/2.1=95...(18) H LEU 72 - QD2 LEU 39 poor 16 81 20 - 6.5-11.2 H LEU 72 - QD2 LEU 87 poor 15 52 30 - 6.5-10.9 H MET 46 - QD2 LEU 39 far 6 63 10 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 869 from aliabs.peaks (8.57, 4.42, 57.18 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 40 + HA ASP 40 OK 100 100 100 100 2.7-2.9 2.9=100 H MET 46 - HA ASP 40 far 0 63 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 870 from aliabs.peaks (4.42, 4.42, 57.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 40 + HA ASP 40 OK 100 100 - 100 Peak 871 from aliabs.peaks (2.83, 4.42, 57.18 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.8-6.6 HB3 ASN 54 - HA ASP 40 far 0 87 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 872 from aliabs.peaks (2.75, 4.42, 57.18 ppm; 4.23 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ASP 40 + HA ASP 40 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 43 + HA ASP 40 OK 63 99 75 85 3.8-6.4 1.8/875=49, 4.5/6340=25...(10) HB2 ASP 41 + HA ASP 40 OK 50 85 90 66 5.5-6.6 6296/3.6=30, 4.5/6306=22...(8) HB2 PHE 38 - HA ASP 40 far 0 95 0 - 7.1-8.8 HB3 MET 46 - HA ASP 40 far 0 60 0 - 8.1-10.4 HB2 ASN 54 - HA ASP 40 far 0 98 0 - 9.7-14.1 HB3 TYR 119 - HA ASP 40 far 0 63 0 - 9.9-12.6 HB3 TYR 70 - HA ASP 40 far 0 71 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 873 from aliabs.peaks (7.38, 4.42, 57.18 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HA ASP 40 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 875 from aliabs.peaks (2.69, 4.42, 57.18 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.98: * HB2 PHE 43 + HA ASP 40 OK 98 100 100 98 3.0-5.1 4.5/6340=68, 5.8/8138=42...(10) HB3 TYR 115 - HA ASP 40 far 5 100 5 - 7.4-11.1 HB2 ASP 32 - HA ASP 40 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 876 from aliabs.peaks (2.74, 4.42, 57.18 ppm; 4.52 A): 3 out of 7 assignments used, quality = 1.00: HB3 ASP 40 + HA ASP 40 OK 99 99 100 100 2.3-3.0 3.0=100 * HB3 PHE 43 + HA ASP 40 OK 81 100 90 90 3.8-6.4 1.8/875=58, 4.5/6340=29...(10) HB2 ASP 41 + HA ASP 40 OK 44 65 95 71 5.5-6.6 6296/3.6=33, 4.5/6306=26...(8) HB2 PHE 38 - HA ASP 40 far 0 81 0 - 7.1-8.8 HB3 MET 46 - HA ASP 40 far 0 81 0 - 8.1-10.4 HB2 ASN 54 - HA ASP 40 far 0 100 0 - 9.7-14.1 HB3 TYR 70 - HA ASP 40 far 0 89 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 877 from aliabs.peaks (4.03, 2.83, 39.41 ppm; 4.48 A): 3 out of 11 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 99 100 100 99 2.4-4.3 757=88, 883/1.8=60...(13) HB3 SER 138 + HB2 ASN 139 OK 30 45 70 95 4.7-6.3 4.7/7795=32, ~10350=31...(15) HB2 SER 138 + HB2 ASN 139 OK 26 43 65 94 5.3-7.2 4.7/7795=32, ~10350=31...(13) HA LYS 114 - HB2 ASN 139 far 2 50 5 - 5.1-15.0 HB2 SER 103 - HB2 ASN 139 far 0 72 0 - 7.4-13.9 HA LYS 24 - HB2 ASP 40 far 0 68 0 - 8.1-17.0 HA MET 113 - HB2 ASN 139 far 0 45 0 - 8.3-13.6 HA GLU 81 - HB2 ASN 139 far 0 82 0 - 9.3-15.6 HA LYS 114 - HB3 ASN 54 far 0 33 0 - 9.5-15.1 HB THR 107 - HB2 ASN 139 far 0 83 0 - 9.9-12.7 HA LYS 123 - HB2 ASP 40 far 0 100 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 879 from aliabs.peaks (4.42, 2.83, 39.41 ppm; 6.01 A): 2 out of 6 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 84 + HB2 ASN 139 OK 36 79 50 91 4.5-12.7 9746/3.5=59...(7) HA PRO 57 - HB3 ASN 54 far 5 55 10 - 7.3-9.9 HA PRO 33 - HB2 ASP 40 far 5 95 5 - 7.2-10.8 HA ASP 40 - HB3 ASN 54 far 0 58 0 - 9.1-15.0 HB THR 18 - HB3 ASN 54 far 0 54 0 - 9.9-26.6 Violated in 0 structures by 0.00 A. Peak 880 from aliabs.peaks (2.83, 2.83, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HB2 ASP 40 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 83 83 - 100 HB3 ASN 54 + HB3 ASN 54 OK 45 45 - 100 Peak 881 from aliabs.peaks (2.75, 2.83, 39.41 ppm; 2.90 A): 2 out of 14 assignments used, quality = 1.00: * HB3 ASP 40 + HB2 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 54 + HB3 ASN 54 OK 55 55 100 100 1.8-1.8 1.8=100 HB2 ASP 41 - HB2 ASP 40 far 8 85 10 - 3.8-5.7 HE2 LYS 114 - HB2 ASN 139 far 4 78 5 - 2.4-15.1 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 5.9-9.0 HB3 PHE 43 - HB3 ASN 54 far 0 55 0 - 6.0-12.1 HE2 LYS 114 - HB3 ASN 54 far 0 54 0 - 6.4-16.7 HB2 PHE 38 - HB2 ASP 40 far 0 95 0 - 6.4-8.6 HG3 MET 113 - HB2 ASN 139 far 0 82 0 - 6.5-12.2 HB3 ASP 137 - HB2 ASN 139 far 0 82 0 - 6.7-8.8 HB2 ASN 84 - HB2 ASN 139 far 0 43 0 - 7.4-15.0 HB3 ASP 16 - HB3 ASN 54 far 0 54 0 - 8.1-20.1 HB3 MET 46 - HB3 ASN 54 far 0 28 0 - 9.2-13.3 HB3 MET 46 - HB2 ASP 40 far 0 60 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 883 from aliabs.peaks (4.03, 2.75, 39.41 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.6-4.1 757/1.8=88, 6289/4.4=83...(13) HA GLU 37 + HB2 PHE 38 OK 80 80 100 100 5.5-6.6 ~6231=84, ~8106=72...(11) HA LYS 123 + HB2 PHE 38 OK 36 79 70 65 5.4-14.8 ~4117=17, ~4105=15...(11) HD2 PRO 33 - HB2 PHE 38 poor 5 45 45 26 6.5-12.3 433/8092=17, 427/798=2...(6) HA GLU 122 - HB2 PHE 38 far 3 70 5 - 8.2-18.5 HA LYS 24 - HB3 ASP 40 far 3 68 5 - 7.2-18.0 HA LYS 114 - HB2 ASN 54 far 3 52 5 - 8.0-14.4 HA LYS 24 - HB2 PHE 38 far 2 48 5 - 7.4-16.0 HA MET 113 - HB2 PHE 38 far 0 43 0 - 9.2-16.4 HA LEU 69 - HB2 PHE 38 far 0 63 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 884 from aliabs.peaks (8.57, 2.75, 39.41 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * H ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.2-3.4 3.3=100 H ASP 40 + HB2 PHE 38 OK 80 80 100 100 4.7-6.3 6269/4.4=97, 6250/3.2=95...(24) H MET 46 - HB2 PHE 38 far 7 43 15 - 7.1-13.4 H MET 46 - HB3 ASP 40 far 0 63 0 - 8.9-10.9 H LEU 72 - HB2 PHE 38 far 0 58 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 885 from aliabs.peaks (4.42, 2.75, 39.41 ppm; 5.43 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 40 + HB3 ASP 40 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 33 - HB2 PHE 38 far 11 71 15 - 6.8-10.7 HA ASP 40 - HB2 PHE 38 far 0 80 0 - 7.1-8.8 HA PRO 57 - HB2 ASN 54 far 0 82 0 - 7.4-10.0 HA PRO 33 - HB3 ASP 40 far 0 95 0 - 8.2-12.2 HA ASP 40 - HB2 ASN 54 far 0 86 0 - 9.7-14.1 HB THR 18 - HB2 ASN 54 far 0 81 0 - 9.8-27.5 Violated in 0 structures by 0.00 A. Peak 886 from aliabs.peaks (2.83, 2.75, 39.41 ppm; 2.94 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 40 + HB3 ASP 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 54 + HB2 ASN 54 OK 69 69 100 100 1.8-1.8 1.8=100 HE3 LYS 114 - HB2 ASN 54 far 4 84 5 - 4.2-14.8 HB3 ASP 41 - HB3 ASP 40 far 0 63 0 - 4.8-7.0 HB3 ASP 41 - HB2 PHE 38 far 0 43 0 - 5.6-8.2 HB2 ASP 40 - HB2 PHE 38 far 0 80 0 - 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 887 from aliabs.peaks (2.75, 2.75, 39.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 40 + HB3 ASP 40 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 82 82 - 100 HB2 PHE 38 + HB2 PHE 38 OK 71 71 - 100 Peak 889 from aliabs.peaks (7.38, 4.47, 57.45 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HA ASP 41 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 890 from aliabs.peaks (4.47, 4.47, 57.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HA ASP 41 OK 100 100 - 100 HA SER 103 + HA SER 103 OK 81 81 - 100 Peak 891 from aliabs.peaks (2.77, 4.47, 57.45 ppm; 4.21 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 ASP 40 + HA ASP 41 OK 73 85 100 86 3.8-5.6 6296/2.9=33, ~6293=30...(13) HB3 ASP 41 + HA ASP 41 OK 68 68 100 100 2.8-3.0 3.0=100 HB3 PHE 43 - HA ASP 41 far 3 65 5 - 5.5-7.5 HB2 PHE 38 - HA ASP 41 far 0 99 0 - 7.3-9.3 HB3 TYR 119 - HA ASP 41 far 0 98 0 - 7.7-10.9 HB2 ASN 96 - HA SER 103 far 0 44 0 - 7.9-17.5 HG3 GLN 111 - HA SER 103 far 0 73 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 892 from aliabs.peaks (2.80, 4.47, 57.45 ppm; 4.19 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 68 68 100 100 2.4-2.9 3.0=100 HB2 ASP 40 + HA ASP 41 OK 52 63 100 83 4.0-5.6 ~6293=29, 6295/2.9=27...(11) HB3 TYR 119 - HA ASP 41 far 0 89 0 - 7.7-10.9 HG3 GLN 111 - HA SER 103 far 0 71 0 - 8.1-12.9 HB2 ASN 139 - HA SER 103 far 0 42 0 - 8.3-16.3 HB3 ASN 139 - HA SER 103 far 0 80 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 893 from aliabs.peaks (8.64, 4.47, 57.45 ppm; 6.16 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA ASP 41 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 895 from aliabs.peaks (4.16, 4.47, 57.45 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: HB3 SER 44 + HA ASP 41 OK 95 100 100 95 3.3-5.3 3.9/894=55, 1.8/999=23...(19) * HB2 SER 44 + HA ASP 41 OK 92 100 100 92 2.4-5.0 3.9/894=55, 903/3.0=28...(14) HA PHE 38 + HA ASP 41 OK 32 98 40 81 5.5-7.0 795/2.9=62, 903/3.0=26...(7) HA TRP 88 - HA SER 103 far 0 46 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 896 from aliabs.peaks (4.16, 4.47, 57.45 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: * HB3 SER 44 + HA ASP 41 OK 95 100 100 95 3.3-5.3 3.9/894=55, 1.8/999=23...(19) HB2 SER 44 + HA ASP 41 OK 92 100 100 92 2.4-5.0 3.9/894=55, 903/3.0=27...(14) HA PHE 38 + HA ASP 41 OK 31 97 40 81 5.5-7.0 795/2.9=61, 903/3.0=26...(7) HA TRP 88 - HA SER 103 far 0 44 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 897 from aliabs.peaks (4.17, 2.77, 41.76 ppm; 4.85 A): 6 out of 14 assignments used, quality = 1.00: HB2 SER 44 + HB2 ASP 41 OK 90 98 95 96 4.6-7.0 896/3.0=39, ~896=29...(18) * HA PHE 38 + HB2 ASP 41 OK 90 100 100 90 3.4-5.1 795/3.8=65, 797/1.8=33...(8) HA LYS 76 + HE3 LYS 76 OK 80 80 100 100 4.3-6.3 2296/3.0=87, 2307/3.0=84...(29) HA LYS 76 + HE2 LYS 76 OK 64 64 100 100 3.3-5.3 2296/3.0=87, 2307/3.0=84...(29) HA TRP 88 + HE3 LYS 76 OK 57 72 100 80 3.2-6.1 2285/3.9=19...(14) HA TRP 88 + HE2 LYS 76 OK 39 57 90 77 4.2-6.6 2285/3.9=19...(14) HB3 SER 44 - HB2 ASP 41 poor 19 97 20 - 5.5-8.0 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 8.2-8.8 HA PHE 43 - HE2 LYS 114 far 0 52 0 - 8.4-12.4 HA LEU 126 - HE3 LYS 76 far 0 68 0 - 8.5-14.3 HA GLU 120 - HE2 LYS 114 far 0 93 0 - 8.5-16.2 HA LEU 126 - HE2 LYS 76 far 0 54 0 - 9.1-15.2 HA GLU 120 - HB2 ASP 41 far 0 100 0 - 9.2-13.1 HA LEU 64 - HE2 LYS 114 far 0 89 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 898 from aliabs.peaks (7.38, 2.77, 41.76 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.1-3.6 3.8=100 H LYS 114 + HE2 LYS 114 OK 92 92 100 100 1.8-4.9 7409/3.0=99, 3776/3.7=98...(37) H GLY 77 + HE3 LYS 76 OK 71 72 100 98 3.9-6.8 6820/7.4=56, 3.6/2247=44...(11) H GLY 77 + HE2 LYS 76 OK 56 57 100 98 3.7-7.3 6820/7.4=56, 3.6/2247=44...(11) Violated in 0 structures by 0.00 A. Peak 899 from aliabs.peaks (4.47, 2.77, 41.76 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.4-2.9 3.0=100 HA ASP 137 - HE2 LYS 114 far 0 93 0 - 6.2-13.6 HA SER 44 - HB2 ASP 41 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 900 from aliabs.peaks (2.77, 2.77, 41.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 41 + HB2 ASP 41 OK 100 100 - 100 HE2 LYS 114 + HE2 LYS 114 OK 90 90 - 100 HE3 LYS 76 + HE3 LYS 76 OK 83 83 - 100 HE2 LYS 76 + HE2 LYS 76 OK 60 60 - 100 Peak 901 from aliabs.peaks (2.80, 2.77, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB2 ASP 41 + HB2 ASP 41 OK 68 68 - 100 Reference assignment not found: HB3 ASP 41 - HB2 ASP 41 Peak 902 from aliabs.peaks (8.64, 2.77, 41.76 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 42 + HB2 ASP 41 OK 100 100 100 100 3.2-3.8 4.5=100 H LEU 69 - HE2 LYS 114 far 0 93 0 - 9.2-16.0 H LEU 69 - HE3 LYS 76 far 0 88 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 903 from aliabs.peaks (4.17, 2.80, 41.76 ppm; 4.67 A): 2 out of 5 assignments used, quality = 0.99: HB2 SER 44 + HB3 ASP 41 OK 93 98 100 95 4.3-6.0 896/3.0=37, ~896=27...(18) * HA PHE 38 + HB3 ASP 41 OK 88 100 100 88 3.4-5.9 795/3.8=60, 797=36...(9) HB3 SER 44 - HB3 ASP 41 far 15 97 15 - 4.7-7.6 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.6-8.0 HA GLU 120 - HB3 ASP 41 far 0 100 0 - 7.7-12.3 Violated in 0 structures by 0.00 A. Peak 904 from aliabs.peaks (7.38, 2.80, 41.76 ppm; 5.59 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.6-3.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 905 from aliabs.peaks (4.47, 2.80, 41.76 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 41 + HB3 ASP 41 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 100 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 906 from aliabs.peaks (2.77, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.68: HB3 ASP 41 + HB3 ASP 41 OK 68 68 - 100 Reference assignment not found: HB2 ASP 41 - HB3 ASP 41 Peak 907 from aliabs.peaks (2.80, 2.80, 41.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 41 + HB3 ASP 41 OK 100 100 - 100 Peak 908 from aliabs.peaks (8.64, 2.80, 41.76 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HB3 ASP 41 OK 100 100 100 100 2.4-3.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 909 from aliabs.peaks (8.64, 3.47, 57.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 42 + HA LEU 42 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 910 from aliabs.peaks (3.47, 3.47, 57.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 42 + HA LEU 42 OK 100 100 - 100 Peak 912 from aliabs.peaks (0.87, 3.47, 57.80 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 64 - HA LEU 42 far 0 100 0 - 9.5-14.9 QG2 ILE 136 - HA LEU 42 far 0 71 0 - 9.7-15.8 QG2 ILE 56 - HA LEU 42 far 0 81 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 913 from aliabs.peaks (0.82, 3.47, 57.80 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HA LEU 42 OK 100 100 100 100 2.3-3.9 3.7=100 QD2 LEU 126 - HA LEU 42 far 0 85 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 914 from aliabs.peaks (0.55, 3.47, 57.80 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HA LEU 42 OK 100 100 100 100 1.6-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 915 from aliabs.peaks (0.35, 3.47, 57.80 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HA LEU 42 OK 100 100 100 100 2.2-4.0 3.8=100 HG2 LYS 123 + HA LEU 42 OK 67 97 80 86 3.5-8.8 11607/8165=44...(6) Violated in 0 structures by 0.00 A. Peak 918 from aliabs.peaks (3.53, 3.47, 57.80 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: * HB2 PHE 45 + HA LEU 42 OK 98 100 100 98 2.1-5.4 1022=52, 2.4/10746=52...(11) Violated in 1 structures by 0.04 A. Peak 919 from aliabs.peaks (3.45, 3.47, 57.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HA LEU 42 + HA LEU 42 OK 83 83 - 100 Reference assignment not found: HB3 PHE 45 - HA LEU 42 Peak 923 from aliabs.peaks (-0.19, -0.19, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB2 LEU 42 OK 100 100 - 100 Peak 924 from aliabs.peaks (0.87, -0.19, 40.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 56 - HB2 LEU 42 far 12 81 15 - 7.8-12.5 QD1 LEU 64 - HB2 LEU 42 far 5 100 5 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 925 from aliabs.peaks (0.82, -0.19, 40.39 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 74 - HB2 LEU 42 far 0 68 0 - 8.7-14.6 QD2 LEU 126 - HB2 LEU 42 far 0 85 0 - 8.8-12.9 QD2 LEU 95 - HB2 LEU 42 far 0 60 0 - 9.8-13.5 QD1 LEU 79 - HB2 LEU 42 far 0 65 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 926 from aliabs.peaks (0.55, -0.19, 40.39 ppm; 6.03 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 927 from aliabs.peaks (0.35, -0.19, 40.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HB2 LEU 42 OK 100 100 100 100 1.9-3.1 3.1=100 HG2 LYS 123 + HB2 LEU 42 OK 87 97 90 99 3.7-8.9 ~8154=69, 915/3.0=37...(11) Violated in 0 structures by 0.00 A. Peak 932 from aliabs.peaks (-0.19, 0.87, 40.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 933 from aliabs.peaks (0.87, 0.87, 40.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 42 + HB3 LEU 42 OK 100 100 - 100 Peak 934 from aliabs.peaks (0.82, 0.87, 40.39 ppm; 2.50 A): 1 out of 5 assignments used, quality = 0.78: * HG LEU 42 + HB3 LEU 42 OK 78 100 100 78 2.2-3.0 3.0=59, 6314/3.8=14...(8) QG2 THR 74 - HB3 LEU 42 far 0 68 0 - 9.6-15.4 QD1 LEU 79 - HB3 LEU 42 far 0 65 0 - 9.7-12.2 QD2 LEU 126 - HB3 LEU 42 far 0 85 0 - 9.8-13.7 QD2 LEU 95 - HB3 LEU 42 far 0 60 0 - 9.8-13.9 Violated in 4 structures by 0.07 A. Peak 935 from aliabs.peaks (0.55, 0.87, 40.39 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + HB3 LEU 42 OK 100 100 100 100 1.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 936 from aliabs.peaks (0.35, 0.87, 40.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + HB3 LEU 42 OK 100 100 100 100 2.1-3.2 3.1=100 HG2 LYS 123 + HB3 LEU 42 OK 72 97 75 99 3.5-10.1 ~8154=69, 927/1.8=40...(11) Violated in 0 structures by 0.00 A. Peak 938 from aliabs.peaks (8.64, 0.82, 26.83 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 3.9-4.7 6314=100, 3.8/934=83...(10) H LEU 69 + QD1 LEU 95 OK 93 98 95 100 2.8-6.0 9930/2.1=76, 2.9/9066=73...(22) H LEU 69 - HG LEU 42 far 0 100 0 - 7.8-13.0 Violated in 0 structures by 0.00 A. Peak 941 from aliabs.peaks (0.87, 0.82, 26.83 ppm; 2.50 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LEU 42 + HG LEU 42 OK 100 100 100 100 2.2-3.0 934=100, 3.8/6314=14...(7) QD1 LEU 64 + QD1 LEU 95 OK 51 99 95 54 1.5-6.1 10627/2.1=10, 2.1/9074=8...(21) QD1 LEU 97 + QD1 LEU 95 OK 32 66 75 65 1.4-6.4 2.1/3162=13...(21) QD2 LEU 97 + QD1 LEU 95 OK 31 85 60 61 2.6-6.9 2.1/3162=13...(20) QG2 ILE 56 - QD1 LEU 95 far 0 78 0 - 4.1-7.8 QD1 ILE 101 - QD1 LEU 95 far 0 69 0 - 4.5-7.7 QG2 ILE 101 - QD1 LEU 95 far 0 74 0 - 6.0-8.2 QG2 ILE 83 - QD1 LEU 95 far 0 99 0 - 6.3-12.0 QD1 LEU 64 - HG LEU 42 far 0 100 0 - 6.7-13.6 QG2 ILE 56 - HG LEU 42 far 0 81 0 - 7.3-12.5 QG2 ILE 136 - QD1 LEU 95 far 0 69 0 - 7.3-13.1 QG2 ILE 136 - HG LEU 42 far 0 71 0 - 8.3-13.5 Violated in 0 structures by 0.00 A. Peak 942 from aliabs.peaks (0.82, 0.82, 26.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 42 + HG LEU 42 OK 100 100 - 100 QD1 LEU 95 + QD1 LEU 95 OK 99 99 - 100 Peak 943 from aliabs.peaks (0.55, 0.82, 26.83 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 - QD1 LEU 95 far 10 98 10 - 5.4-10.9 QG2 ILE 58 - QD1 LEU 95 far 8 78 10 - 5.1-10.6 QD1 LEU 42 - QD1 LEU 95 far 0 99 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 944 from aliabs.peaks (0.35, 0.82, 26.83 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 42 + HG LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 91 + QD1 LEU 95 OK 40 98 50 82 3.2-7.5 9895/9074=21...(18) HG2 LYS 123 - HG LEU 42 far 5 97 5 - 4.0-9.5 QD2 LEU 42 - QD1 LEU 95 far 0 99 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 946 from aliabs.peaks (8.64, 0.55, 22.76 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.3-4.4 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 947 from aliabs.peaks (3.47, 0.55, 22.76 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.6-3.7 914=100, 3.6/6329=36...(20) HB3 PHE 45 + QD1 LEU 42 OK 50 83 70 87 2.9-6.1 2.4/8161=52...(12) Violated in 1 structures by 0.00 A. Peak 948 from aliabs.peaks (-0.19, 0.55, 22.76 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 949 from aliabs.peaks (0.87, 0.55, 22.76 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.9-3.2 3.2=100 QG2 ILE 56 - QD1 LEU 42 far 0 81 0 - 5.7-11.0 QD1 LEU 64 - QD1 LEU 42 far 0 100 0 - 7.1-10.7 QG2 ILE 136 - QD1 LEU 42 far 0 71 0 - 7.2-11.5 QD1 LEU 97 - QD1 LEU 42 far 0 68 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 950 from aliabs.peaks (0.82, 0.55, 22.76 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 42 + QD1 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QD1 LEU 42 far 0 85 0 - 6.0-10.9 QG2 THR 74 - QD1 LEU 42 far 0 68 0 - 6.2-11.5 QD1 LEU 79 - QD1 LEU 42 far 0 65 0 - 7.1-8.6 QD2 LEU 95 - QD1 LEU 42 far 0 60 0 - 8.4-11.7 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 951 from aliabs.peaks (0.55, 0.55, 22.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 42 + QD1 LEU 42 OK 100 100 - 100 Peak 952 from aliabs.peaks (0.35, 0.55, 22.76 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 42 + QD1 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 LYS 123 + QD1 LEU 42 OK 35 97 50 71 1.9-7.3 ~8154=17, 9434/9433=14...(14) Violated in 0 structures by 0.00 A. Peak 955 from aliabs.peaks (3.47, 0.35, 25.42 ppm; 5.70 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.2-4.0 3.8=100 HB3 PHE 45 + QD2 LEU 42 OK 62 83 75 100 2.5-8.2 ~8161=76, ~8161=73...(15) Violated in 0 structures by 0.00 A. Peak 956 from aliabs.peaks (-0.19, 0.35, 25.42 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 42 + QD2 LEU 42 OK 100 100 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 957 from aliabs.peaks (0.87, 0.35, 25.42 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 4 81 5 - 5.4-9.5 QD1 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.4-10.3 QG2 ILE 136 - QD2 LEU 42 far 0 71 0 - 8.3-12.6 QD1 LEU 97 - QD2 LEU 42 far 0 68 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 958 from aliabs.peaks (0.82, 0.35, 25.42 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 - QD2 LEU 42 far 4 85 5 - 5.8-10.0 QD1 LEU 79 - QD2 LEU 42 far 0 65 0 - 6.3-9.1 QG2 THR 74 - QD2 LEU 42 far 0 68 0 - 6.3-10.8 QD2 LEU 95 - QD2 LEU 42 far 0 60 0 - 7.7-10.1 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 959 from aliabs.peaks (0.55, 0.35, 25.42 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 42 + QD2 LEU 42 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 58 - QD2 LEU 42 far 0 99 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 960 from aliabs.peaks (0.35, 0.35, 25.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 42 + QD2 LEU 42 OK 100 100 - 100 Peak 963 from aliabs.peaks (4.20, 4.20, 61.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 43 + HA PHE 43 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 65 65 - 100 HA PHE 45 + HA PHE 45 OK 41 41 - 100 Peak 964 from aliabs.peaks (2.69, 4.20, 61.03 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PHE 43 + HA PHE 43 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 TYR 115 + HA PHE 43 OK 91 100 100 92 4.3-7.0 5569/3.1=36...(16) HB2 PHE 43 + HA PHE 45 OK 55 57 100 97 7.6-8.1 ~6360=40, 1.8/984=35...(13) HB3 TYR 115 - HA PHE 45 far 3 56 5 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 965 from aliabs.peaks (2.74, 4.20, 61.03 ppm; 5.44 A): 3 out of 17 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 MET 46 + HA PHE 43 OK 80 81 100 100 2.6-4.1 1.8/971=91, 4.2/10486=66...(18) HB3 MET 46 + HA PHE 45 OK 37 39 100 94 5.5-6.0 ~8172=45, ~10682=43...(14) HB2 PHE 38 - HA PHE 43 far 8 81 10 - 5.9-11.6 HB3 ASP 13 - HA ILE 101 far 2 49 5 - 6.1-16.8 HB2 ASP 41 - HA PHE 45 far 0 30 0 - 7.3-9.4 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 7.5-9.9 HB3 ASP 40 - HA PHE 43 far 0 99 0 - 7.5-8.9 HB3 PHE 43 - HA PHE 45 far 0 57 0 - 7.7-8.5 HB2 ASP 41 - HA PHE 43 far 0 65 0 - 8.2-8.8 HE2 LYS 114 - HA PHE 43 far 0 87 0 - 8.4-12.4 HB2 ASN 96 - HA ILE 101 far 0 76 0 - 8.8-14.9 HB3 GLU 120 - HA PHE 43 far 0 83 0 - 8.9-15.0 HB3 TYR 70 - HA PHE 43 far 0 89 0 - 9.0-13.6 HB2 PHE 38 - HA PHE 45 far 0 39 0 - 9.1-14.6 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.5-11.9 HE2 LYS 114 - HA PHE 45 far 0 43 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 971 from aliabs.peaks (2.19, 4.20, 61.03 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.98: * HB2 MET 46 + HA PHE 43 OK 98 100 100 98 4.0-4.8 1084/10486=63...(19) HB2 MET 46 - HA PHE 45 far 0 57 0 - 6.4-6.6 HB3 PRO 57 - HA ILE 101 far 0 76 0 - 8.4-14.4 HB2 GLN 25 - HA PHE 43 far 0 89 0 - 9.5-18.0 Violated in 0 structures by 0.00 A. Peak 972 from aliabs.peaks (2.72, 4.20, 61.03 ppm; 5.40 A): 3 out of 11 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 2.6-4.1 1.8/971=91, 4.2/10486=65...(20) HB3 PHE 43 + HA PHE 43 OK 81 81 100 100 2.4-3.0 3.0=100 HB3 MET 46 + HA PHE 45 OK 53 57 100 93 5.5-6.0 ~8172=44, ~10682=42...(14) HB3 ASP 13 - HA ILE 101 far 4 76 5 - 6.1-16.8 HB2 ASN 54 - HA PHE 43 far 0 83 0 - 7.5-9.9 HB3 ASP 40 - HA PHE 43 far 0 60 0 - 7.5-8.9 HB3 PHE 43 - HA PHE 45 far 0 39 0 - 7.7-8.5 HB2 ASN 96 - HA ILE 101 far 0 56 0 - 8.8-14.9 HB3 GLU 120 - HA PHE 43 far 0 100 0 - 8.9-15.0 HB3 TYR 70 - HA PHE 43 far 0 100 0 - 9.0-13.6 HB3 ASP 40 - HA PHE 45 far 0 27 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 976 from aliabs.peaks (2.69, 2.69, 36.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 43 + HB2 PHE 43 OK 100 100 - 100 Peak 977 from aliabs.peaks (2.74, 2.69, 36.36 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 43 + HB2 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 40 - HB2 PHE 43 far 5 99 5 - 4.9-7.3 HB3 MET 46 - HB2 PHE 43 far 4 81 5 - 5.3-6.9 HB2 ASP 41 - HB2 PHE 43 far 0 65 0 - 6.6-8.4 HB2 PHE 38 - HB2 PHE 43 far 0 81 0 - 7.0-11.4 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 984 from aliabs.peaks (4.20, 2.74, 36.36 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: * HA PHE 43 + HB3 PHE 43 OK 100 100 100 100 2.4-3.0 3.0=100 HA PHE 45 + HB3 PHE 43 OK 69 83 85 97 7.7-8.5 ~6360=40, ~6365=33...(18) HA LYS 93 + HB2 ASN 96 OK 48 50 100 97 4.4-7.4 9085/3.0=85...(8) HA LEU 64 + HB2 ASN 96 OK 29 61 90 53 2.0-11.1 9838/10121=32...(6) HA TRP 88 - HB2 ASN 96 far 11 74 15 - 7.2-14.7 HA PHE 38 - HB3 PHE 43 far 6 60 10 - 5.9-10.8 HA PHE 67 - HB2 ASN 96 far 4 79 5 - 7.6-15.5 HA ILE 101 - HB2 ASN 96 far 0 68 0 - 8.8-14.9 HA THR 102 - HB2 ASN 96 far 0 65 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 985 from aliabs.peaks (2.69, 2.74, 36.36 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 43 + HB3 PHE 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 115 - HB3 PHE 43 far 0 100 0 - 6.3-8.8 HB3 TYR 115 - HB2 ASN 96 far 0 79 0 - 8.4-19.2 Violated in 0 structures by 0.00 A. Peak 986 from aliabs.peaks (2.74, 2.74, 36.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 43 + HB3 PHE 43 OK 100 100 - 100 HB2 ASN 96 + HB2 ASN 96 OK 80 80 - 100 Peak 992 from aliabs.peaks (4.46, 4.46, 61.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 993 from aliabs.peaks (4.16, 4.46, 61.36 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 38 - HA SER 44 far 0 98 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 994 from aliabs.peaks (4.16, 4.46, 61.36 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 38 - HA SER 44 far 0 97 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 997 from aliabs.peaks (2.36, 4.46, 61.36 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 100 100 100 100 2.7-4.6 1099=96, 1.8/1109=73...(16) HB3 GLN 47 + HA SER 44 OK 78 78 100 100 2.7-5.7 1.8/1099=78, 4.0/6395=63...(13) HE2 LYS 123 - HA SER 44 far 0 99 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 998 from aliabs.peaks (2.33, 4.46, 61.36 ppm; 4.62 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 47 + HA SER 44 OK 100 100 100 100 2.7-5.7 1109=83, 1.8/1099=77...(13) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 2.7-4.6 1.8/1109=72, 1099=65...(11) HE2 LYS 123 - HA SER 44 far 0 93 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 999 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 * HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.4-5.0 896=41, 894/3.9=39...(14) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.3-5.3 896=42, 894/3.9=39...(19) Violated in 0 structures by 0.00 A. Peak 1001 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.4-5.0 896=41, 894/3.9=39...(14) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.3-5.3 896=42, 894/3.9=39...(19) Violated in 0 structures by 0.00 A. Peak 1002 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Peak 1003 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Reference assignment not found: HB3 SER 44 - HB2 SER 44 Peak 1005 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 90 100 100 90 2.4-5.0 896=41, 894/3.9=39...(14) * HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.3-5.3 896=42, 894/3.9=39...(19) Violated in 0 structures by 0.00 A. Peak 1007 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 4 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 89 100 100 90 2.4-5.0 896=41, 894/3.9=39...(14) HA ASP 41 + HB3 SER 44 OK 69 100 75 92 3.3-5.3 896=42, 894/3.9=39...(19) Violated in 0 structures by 0.00 A. Peak 1008 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Reference assignment not found: HB2 SER 44 - HB3 SER 44 Peak 1009 from aliabs.peaks (4.16, 4.16, 62.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 1011 from aliabs.peaks (8.80, 4.22, 60.96 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 45 + HA PHE 45 OK 100 100 100 100 2.8-2.9 2.8=100 H PHE 45 + HA PHE 43 OK 57 57 100 100 4.7-5.6 6338/2.8=83, 917/4.9=60...(13) Violated in 0 structures by 0.00 A. Peak 1012 from aliabs.peaks (4.22, 4.22, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA PHE 45 + HA PHE 45 OK 100 100 - 100 HA ILE 101 + HA ILE 101 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 41 41 - 100 Peak 1013 from aliabs.peaks (3.53, 4.22, 60.96 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 45 + HA PHE 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 45 - HA PHE 43 far 0 57 0 - 5.4-7.7 HD3 PRO 52 - HA PHE 43 far 0 48 0 - 7.9-9.6 HD3 PRO 52 - HA PHE 45 far 0 93 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 1014 from aliabs.peaks (3.45, 4.22, 60.96 ppm; 4.22 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 42 + HA PHE 45 OK 65 83 90 87 4.9-6.2 918/3.0=47, 917/2.8=30...(8) HA LEU 42 + HA PHE 43 OK 39 41 100 97 4.8-5.0 4.9=64, ~6324=33...(16) HD2 PRO 98 - HA ILE 101 poor 15 60 25 - 4.9-8.0 HB3 PHE 45 - HA PHE 43 far 3 57 5 - 5.5-8.3 Violated in 0 structures by 0.00 A. Peak 1015 from aliabs.peaks (7.22, 4.22, 60.96 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 45 + HA PHE 45 OK 100 100 100 100 2.4-3.6 3.1=100 QD PHE 45 - HA PHE 43 far 9 57 15 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 1018 from aliabs.peaks (8.55, 4.22, 60.96 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: * H MET 46 + HA PHE 45 OK 100 100 100 100 3.4-3.5 3.6=100 H MET 46 + HA PHE 43 OK 57 57 100 100 3.7-4.2 6355/3.6=67, 6379=45...(22) H ASP 40 - HA PHE 43 far 1 29 5 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 1020 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 48 + HA PHE 45 OK 96 100 100 96 3.1-4.9 3.8/6431=40...(11) HB3 LYS 48 + HA PHE 45 OK 96 99 100 96 2.8-4.3 3.8/6431=40...(14) HB2 GLN 62 - HA ILE 101 far 0 60 0 - 7.3-14.2 HB3 LYS 48 - HA PHE 43 far 0 55 0 - 7.6-10.1 HB2 LYS 48 - HA PHE 43 far 0 57 0 - 8.6-10.5 HB3 GLN 111 - HA PHE 43 far 0 27 0 - 8.8-12.3 HB3 LYS 24 - HA ILE 101 far 0 57 0 - 9.0-21.3 HB2 LYS 93 - HA ILE 101 far 0 65 0 - 9.2-16.3 HB3 LYS 93 - HA ILE 101 far 0 75 0 - 9.3-16.1 HG LEU 69 - HA PHE 43 far 0 53 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1021 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 3.91 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LYS 48 + HA PHE 45 OK 96 100 100 96 2.8-4.3 3.8/6431=41...(14) HB2 LYS 48 + HA PHE 45 OK 95 99 100 96 3.1-4.9 3.8/6431=41...(11) HB ILE 101 + HA ILE 101 OK 57 57 100 100 2.3-3.0 3.0=100 HB2 GLN 62 - HA ILE 101 far 0 75 0 - 7.3-14.2 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 7.6-10.1 HB2 LYS 48 - HA PHE 43 far 0 55 0 - 8.6-10.5 HB3 ARG 89 - HA ILE 101 far 0 68 0 - 8.6-13.5 HB3 GLN 111 - HA PHE 43 far 0 36 0 - 8.8-12.3 HB3 LYS 24 - HA ILE 101 far 0 73 0 - 9.0-21.3 HB3 LYS 93 - HA ILE 101 far 0 87 0 - 9.3-16.1 HG LEU 69 - HA PHE 43 far 0 47 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1022 from aliabs.peaks (3.47, 3.53, 38.81 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 42 + HB2 PHE 45 OK 100 100 100 100 2.1-5.4 918=100, 10746/2.4=54...(11) HB3 PHE 45 + HB2 PHE 45 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1024 from aliabs.peaks (4.22, 3.53, 38.81 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 43 + HB2 PHE 45 OK 40 83 50 96 5.4-7.7 4.9/918=56, 3.6/11210=41...(11) Violated in 0 structures by 0.00 A. Peak 1025 from aliabs.peaks (3.53, 3.53, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 45 + HB2 PHE 45 OK 100 100 - 100 Peak 1026 from aliabs.peaks (3.45, 3.53, 38.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 45 + HB2 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 42 + HB2 PHE 45 OK 83 83 100 100 2.1-5.4 918=75, 10746/2.4=71...(11) Violated in 0 structures by 0.00 A. Peak 1027 from aliabs.peaks (7.22, 3.53, 38.81 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + HB2 PHE 45 OK 100 100 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1031 from aliabs.peaks (3.47, 3.45, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HB3 PHE 45 + HB3 PHE 45 OK 83 83 - 100 Reference assignment not found: HA LEU 42 - HB3 PHE 45 Peak 1033 from aliabs.peaks (4.22, 3.45, 38.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 43 + HB3 PHE 45 OK 77 83 95 98 5.5-8.3 6360/3.5=42, 6379/4.4=40...(12) Violated in 0 structures by 0.00 A. Peak 1034 from aliabs.peaks (3.53, 3.45, 38.81 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 45 + HB3 PHE 45 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 52 - HB3 PHE 45 far 0 93 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 1035 from aliabs.peaks (3.45, 3.45, 38.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 45 + HB3 PHE 45 OK 100 100 - 100 Peak 1036 from aliabs.peaks (7.22, 3.45, 38.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1040 from aliabs.peaks (8.55, 3.91, 56.95 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H MET 46 + HA MET 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1041 from aliabs.peaks (3.91, 3.91, 56.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 46 + HA MET 46 OK 100 100 - 100 Peak 1042 from aliabs.peaks (2.19, 3.91, 56.95 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 46 + HA MET 46 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 MET 113 - HA MET 46 far 0 100 0 - 7.1-10.7 HG2 PRO 129 - HA MET 46 far 0 87 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 1043 from aliabs.peaks (2.72, 3.91, 56.95 ppm; 5.08 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 46 + HA MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 43 - HA MET 46 far 0 81 0 - 7.5-8.0 HB3 GLU 120 - HA MET 46 far 0 100 0 - 7.9-12.6 HG3 MET 113 - HA MET 46 far 0 73 0 - 8.0-11.8 HB3 CYS 121 - HA MET 46 far 0 92 0 - 9.3-14.7 HB3 TYR 70 - HA MET 46 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1044 from aliabs.peaks (2.40, 3.91, 56.95 ppm; 4.78 A): 4 out of 7 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 3.4-4.2 4.1=100 QE MET 46 + HA MET 46 OK 78 78 100 100 1.9-4.7 5.2=76, 1084/3.0=59...(18) HG2 GLN 47 + HA MET 46 OK 29 71 50 83 5.3-7.6 1128/3.6=21, 4.9/6433=19...(19) HG3 GLN 47 + HA MET 46 OK 24 71 40 83 5.2-7.1 1119/3.6=21, 4.9/6433=19...(19) HB3 PRO 118 - HA MET 46 far 14 92 15 - 5.0-9.9 HG2 GLN 133 - HA MET 46 far 0 81 0 - 7.5-14.2 HG3 GLN 133 - HA MET 46 far 0 83 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 1045 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 2.8-4.2 4.1=100 HB3 TYR 117 + HA MET 46 OK 86 100 100 86 3.7-7.8 11600=49, 10462/10501=29...(10) HD2 ARG 140 - HA MET 46 far 5 100 5 - 6.8-16.9 HD3 ARG 140 - HA MET 46 far 5 100 5 - 7.1-16.6 HA LEU 39 - HA MET 46 far 0 92 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1046 from aliabs.peaks (2.42, 3.91, 56.95 ppm; 4.80 A): 4 out of 7 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 1.9-4.7 1084/3.0=87, 1083=85...(20) HG2 MET 46 + HA MET 46 OK 78 78 100 100 3.4-4.2 4.1=100 HG2 GLN 47 + HA MET 46 OK 44 100 50 88 5.3-7.6 1128/3.6=36, 4.9/6433=20...(19) HG3 GLN 47 + HA MET 46 OK 35 100 40 88 5.2-7.1 1119/3.6=36, 4.9/6433=20...(19) HB3 PRO 118 - HA MET 46 far 15 99 15 - 5.0-9.9 HG2 GLN 133 - HA MET 46 far 0 100 0 - 7.5-14.2 HG3 GLN 133 - HA MET 46 far 0 100 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 1050 from aliabs.peaks (3.91, 2.19, 31.74 ppm; 6.04 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 46 + HB2 MET 46 OK 100 100 100 100 2.2-2.6 3.0=100 HA TYR 112 - HB3 PRO 57 poor 17 87 20 - 4.7-10.3 HA TYR 112 - HB2 MET 46 far 13 89 15 - 6.8-9.8 HD3 PRO 98 - HB3 PRO 57 far 9 91 10 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 1051 from aliabs.peaks (2.19, 2.19, 31.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 Peak 1052 from aliabs.peaks (2.72, 2.19, 31.74 ppm; 6.15 A): 2 out of 13 assignments used, quality = 1.00: * HB3 MET 46 + HB2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 43 + HB2 MET 46 OK 81 81 100 100 6.1-7.1 3.0/971=90, 8176/6400=35...(21) HB3 GLU 120 - HB2 MET 46 far 5 100 5 - 7.6-14.0 HB2 ASN 96 - HB3 PRO 57 far 4 82 5 - 5.8-17.2 HG3 MET 113 - HB2 MET 46 far 4 73 5 - 7.4-11.1 HB3 ASP 13 - HB3 PRO 57 far 0 99 0 - 7.8-17.2 HB2 ASN 54 - HB3 PRO 57 far 0 82 0 - 8.0-12.0 HB3 TYR 70 - HB3 PRO 57 far 0 99 0 - 8.2-15.0 HB3 TYR 70 - HB2 MET 46 far 0 100 0 - 8.7-12.7 HB2 ASN 54 - HB2 MET 46 far 0 83 0 - 9.2-11.9 HG3 MET 113 - HB3 PRO 57 far 0 72 0 - 9.4-14.2 HB3 ASP 16 - HB3 PRO 57 far 0 84 0 - 9.6-16.5 HB3 CYS 121 - HB2 MET 46 far 0 92 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 1053 from aliabs.peaks (2.40, 2.19, 31.74 ppm; 4.67 A): 3 out of 15 assignments used, quality = 1.00: * HG2 MET 46 + HB2 MET 46 OK 100 100 100 100 2.5-3.0 3.0=100 QE MET 46 + HB2 MET 46 OK 78 78 100 100 1.6-4.1 4.2=100 HG3 MET 59 + HB3 PRO 57 OK 35 100 50 70 3.2-8.6 ~1636=13, 8374/8265=12...(18) HG2 MET 59 - HB3 PRO 57 poor 18 100 25 71 4.5-8.8 ~1636=13, 8374/8265=12...(16) HG2 GLN 47 - HB2 MET 46 poor 14 71 20 - 5.1-7.9 HG3 GLN 47 - HB2 MET 46 far 11 71 15 - 5.3-7.8 HB3 PRO 118 - HB2 MET 46 far 0 92 0 - 6.5-11.0 QE MET 46 - HB3 PRO 57 far 0 77 0 - 7.3-11.4 HG2 GLN 25 - HB3 PRO 57 far 0 62 0 - 7.5-16.1 HG3 GLN 25 - HB3 PRO 57 far 0 100 0 - 7.8-17.6 HG3 MET 11 - HB3 PRO 57 far 0 64 0 - 8.3-21.2 HG2 GLN 133 - HB2 MET 46 far 0 81 0 - 8.4-15.1 HG3 GLN 133 - HB2 MET 46 far 0 83 0 - 8.8-15.2 HG2 MET 46 - HB3 PRO 57 far 0 100 0 - 9.7-14.1 HB ILE 91 - HB3 PRO 57 far 0 99 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1055 from aliabs.peaks (2.42, 2.19, 31.74 ppm; 4.64 A): 3 out of 14 assignments used, quality = 1.00: * QE MET 46 + HB2 MET 46 OK 100 100 100 100 1.6-4.1 4.2=100 HG2 MET 46 + HB2 MET 46 OK 78 78 100 100 2.5-3.0 3.0=100 HG3 MET 59 + HB3 PRO 57 OK 26 79 50 66 3.2-8.6 ~1636=13, ~1540=11...(17) HG2 GLN 47 - HB2 MET 46 poor 20 100 20 - 5.1-7.9 HG2 MET 59 - HB3 PRO 57 poor 18 72 25 - 4.5-8.8 HG3 GLN 47 - HB2 MET 46 far 15 100 15 - 5.3-7.8 HB3 PRO 118 - HB2 MET 46 far 0 99 0 - 6.5-11.0 HG2 MET 11 - HB3 PRO 57 far 0 86 0 - 6.7-20.0 QE MET 46 - HB3 PRO 57 far 0 100 0 - 7.3-11.4 HG3 GLN 25 - HB3 PRO 57 far 0 79 0 - 7.8-17.6 HG2 GLN 133 - HB2 MET 46 far 0 100 0 - 8.4-15.1 HG3 GLN 133 - HB2 MET 46 far 0 100 0 - 8.8-15.2 HG2 MET 46 - HB3 PRO 57 far 0 77 0 - 9.7-14.1 HB ILE 91 - HB3 PRO 57 far 0 89 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1060 from aliabs.peaks (2.19, 2.72, 31.74 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HB3 MET 46 far 10 100 10 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 1061 from aliabs.peaks (2.72, 2.72, 31.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 46 + HB3 MET 46 OK 100 100 - 100 Peak 1062 from aliabs.peaks (2.40, 2.72, 31.74 ppm; 5.39 A): 4 out of 7 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 46 + HB3 MET 46 OK 78 78 100 100 2.0-4.2 4.2=100 HG2 GLN 47 + HB3 MET 46 OK 38 71 60 89 4.3-8.3 1119/4.6=21, 4.9/1058=16...(24) HG3 GLN 47 + HB3 MET 46 OK 34 71 55 88 3.7-8.2 1119/4.6=20, 4.9/1058=16...(23) HB3 PRO 118 - HB3 MET 46 far 9 92 10 - 6.0-12.4 HG2 GLN 133 - HB3 MET 46 far 0 81 0 - 9.5-16.7 HG3 GLN 133 - HB3 MET 46 far 0 83 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 1064 from aliabs.peaks (2.42, 2.72, 31.74 ppm; 4.87 A): 4 out of 7 assignments used, quality = 1.00: * QE MET 46 + HB3 MET 46 OK 100 100 100 100 2.0-4.2 4.2=100 HG2 MET 46 + HB3 MET 46 OK 78 78 100 100 2.2-3.0 3.0=100 HG2 GLN 47 + HB3 MET 46 OK 35 100 40 88 4.3-8.3 1128/4.6=29...(24) HG3 GLN 47 + HB3 MET 46 OK 35 100 40 87 3.7-8.2 1119/4.6=29...(22) HB3 PRO 118 - HB3 MET 46 far 5 99 5 - 6.0-12.4 HG2 GLN 133 - HB3 MET 46 far 0 100 0 - 9.5-16.7 HG3 GLN 133 - HB3 MET 46 far 0 100 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 1070 from aliabs.peaks (2.40, 2.40, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 46 + HG2 MET 46 OK 100 100 - 100 Peak 1071 from aliabs.peaks (3.21, 2.40, 34.70 ppm; 5.72 A): 3 out of 6 assignments used, quality = 1.00: * HG3 MET 46 + HG2 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 39 + HG2 MET 46 OK 36 92 80 48 5.2-8.8 8151/10708=26...(6) HB3 TYR 117 + HG2 MET 46 OK 31 100 35 89 5.1-9.0 11600/4.1=47...(14) HD2 ARG 140 - HG2 MET 46 far 0 100 0 - 8.9-16.9 HD3 ARG 140 - HG2 MET 46 far 0 100 0 - 9.5-17.1 HD3 ARG 55 - HG2 MET 46 far 0 87 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1072 from aliabs.peaks (2.42, 2.40, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HG2 MET 46 + HG2 MET 46 OK 78 78 - 100 Reference assignment not found: QE MET 46 - HG2 MET 46 Peak 1075 from aliabs.peaks (3.91, 3.21, 34.70 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + HG3 MET 46 OK 100 100 100 100 2.8-4.2 4.1=100 HA TYR 112 - HG3 MET 46 poor 18 89 40 51 6.5-10.9 1083/3.3=17...(7) Violated in 0 structures by 0.00 A. Peak 1076 from aliabs.peaks (2.19, 3.21, 34.70 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 46 + HG3 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 113 - HG3 MET 46 far 0 100 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1077 from aliabs.peaks (2.72, 3.21, 34.70 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 81 81 100 100 4.0-6.0 ~971=69, ~10486=67...(21) HB2 ASN 54 - HG3 MET 46 far 0 83 0 - 8.5-11.4 HB3 GLU 120 - HG3 MET 46 far 0 100 0 - 8.6-14.3 HB3 TYR 70 - HG3 MET 46 far 0 100 0 - 8.8-13.7 HB3 ASP 40 - HG3 MET 46 far 0 60 0 - 9.0-11.7 HG3 MET 113 - HG3 MET 46 far 0 73 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1078 from aliabs.peaks (2.40, 3.21, 34.70 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HG3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 46 + HG3 MET 46 OK 78 78 100 100 2.0-3.4 3.3=100 HG3 GLN 47 - HG3 MET 46 poor 18 71 35 73 4.4-8.1 4.9/6403=19, 4.9/1074=9...(21) HG2 GLN 47 - HG3 MET 46 poor 18 71 25 - 3.1-8.7 HB3 PRO 118 - HG3 MET 46 far 0 92 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 1079 from aliabs.peaks (3.21, 3.21, 34.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 46 + HG3 MET 46 OK 100 100 - 100 Peak 1080 from aliabs.peaks (2.42, 3.21, 34.70 ppm; 5.64 A): 4 out of 5 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 2.0-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 78 78 100 100 1.8-1.8 1.8=100 HG2 GLN 47 + HG3 MET 46 OK 63 100 70 90 3.1-8.7 4.9/6403=33...(21) HG3 GLN 47 + HG3 MET 46 OK 58 100 65 90 4.4-8.1 4.9/6403=33, 1064/3.0=14...(21) HB3 PRO 118 - HG3 MET 46 far 0 99 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 1082 from aliabs.peaks (8.55, 2.42, 18.74 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 3.6-5.1 9795/3.3=69, 4.0/1084=64...(20) H ASP 40 - QE MET 46 far 0 63 0 - 6.2-10.2 Violated in 11 structures by 0.10 A. Peak 1083 from aliabs.peaks (3.91, 2.42, 18.74 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 1.9-4.7 3.0/1084=72, 2.9/1082=56...(19) HA TYR 112 - QE MET 46 poor 17 89 30 64 5.1-7.1 7415/10685=33...(9) HA2 GLY 143 - QE MET 46 far 0 95 0 - 8.6-20.9 HD2 PRO 129 - QE MET 46 far 0 95 0 - 9.1-14.2 Violated in 5 structures by 0.09 A. Peak 1084 from aliabs.peaks (2.19, 2.42, 18.74 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.97: * HB2 MET 46 + QE MET 46 OK 97 100 100 97 1.6-4.1 4.2=58, 1.8/1085=54...(16) HB2 MET 113 - QE MET 46 poor 20 100 20 - 4.4-8.7 HB3 PRO 57 - QE MET 46 far 0 100 0 - 7.3-11.4 HG2 PRO 129 - QE MET 46 far 0 87 0 - 7.9-13.0 HB2 GLN 25 - QE MET 46 far 0 89 0 - 9.5-17.1 HG2 GLU 28 - QE MET 46 far 0 63 0 - 9.8-17.9 Violated in 2 structures by 0.04 A. Peak 1085 from aliabs.peaks (2.72, 2.42, 18.74 ppm; 3.68 A): 2 out of 9 assignments used, quality = 0.99: * HB3 MET 46 + QE MET 46 OK 99 100 100 99 2.0-4.2 1.8/1084=78, 4.2=69...(16) HB3 PHE 43 + QE MET 46 OK 23 81 35 83 3.6-7.3 3.0/10486=39...(17) HG3 MET 113 - QE MET 46 far 0 73 0 - 5.4-9.4 HB2 ASN 54 - QE MET 46 far 0 83 0 - 5.6-9.9 HB3 GLU 120 - QE MET 46 far 0 100 0 - 6.0-12.0 HB3 TYR 70 - QE MET 46 far 0 100 0 - 6.1-10.9 HB3 ASP 40 - QE MET 46 far 0 60 0 - 7.4-11.3 HB3 CYS 121 - QE MET 46 far 0 92 0 - 8.9-14.3 HB2 ASP 137 - QE MET 46 far 0 60 0 - 9.3-16.2 Violated in 4 structures by 0.04 A. Peak 1086 from aliabs.peaks (2.40, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: QE MET 46 + QE MET 46 OK 78 78 - 100 Reference assignment not found: HG2 MET 46 - QE MET 46 Peak 1087 from aliabs.peaks (3.21, 2.42, 18.74 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: * HG3 MET 46 + QE MET 46 OK 100 100 100 100 2.0-3.4 3.3=100 HB3 TYR 117 + QE MET 46 OK 35 100 50 70 1.7-7.0 3.9/10478=29...(11) HA LEU 39 - QE MET 46 far 9 92 10 - 4.0-9.4 HD2 ARG 140 - QE MET 46 far 5 100 5 - 4.6-12.4 HD3 ARG 140 - QE MET 46 far 5 100 5 - 5.1-13.4 HD2 ARG 55 - QE MET 46 far 0 95 0 - 8.2-12.8 HD3 ARG 55 - QE MET 46 far 0 87 0 - 8.3-13.3 HD2 ARG 144 - QE MET 46 far 0 57 0 - 8.9-19.7 Violated in 0 structures by 0.00 A. Peak 1088 from aliabs.peaks (2.42, 2.42, 18.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 46 + QE MET 46 OK 100 100 - 100 Peak 1091 from aliabs.peaks (3.81, 3.81, 59.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 47 + HA GLN 47 OK 100 100 - 100 Peak 1092 from aliabs.peaks (2.36, 3.81, 59.57 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1093 from aliabs.peaks (2.33, 3.81, 59.57 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 4 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 QE MET 46 + HA GLN 47 OK 53 100 65 82 2.0-7.2 10684/2.9=22...(22) HG2 MET 46 + HA GLN 47 OK 24 71 40 85 3.2-6.4 ~6400=21, 6402/2.9=19...(28) HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 1095 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 4 out of 5 assignments used, quality = 1.00: * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 QE MET 46 + HA GLN 47 OK 53 100 65 82 2.0-7.2 10684/2.9=22...(22) HG2 MET 46 + HA GLN 47 OK 24 71 40 85 3.2-6.4 ~6400=21, 6402/2.9=19...(28) HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 1099 from aliabs.peaks (4.46, 2.36, 28.08 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 2.7-4.6 6395/4.0=64, 997=56...(16) HA ASP 41 - HB2 GLN 47 far 0 100 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 1101 from aliabs.peaks (3.81, 2.36, 28.08 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 90 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 1102 from aliabs.peaks (2.36, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 47 + HB2 GLN 47 OK 100 100 - 100 Peak 1103 from aliabs.peaks (2.33, 2.36, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB2 GLN 47 + HB2 GLN 47 OK 78 78 - 100 Reference assignment not found: HB3 GLN 47 - HB2 GLN 47 Peak 1104 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 + HB2 GLN 47 OK 35 100 60 59 2.7-7.4 10684/4.0=20...(17) HG2 MET 46 + HB2 GLN 47 OK 31 71 60 73 3.2-7.0 6402/4.0=17...(23) Violated in 0 structures by 0.00 A. Peak 1105 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 46 + HB2 GLN 47 OK 35 100 60 59 2.7-7.4 10684/4.0=20...(17) HG2 MET 46 + HB2 GLN 47 OK 31 71 60 73 3.2-7.0 6402/4.0=17...(23) Violated in 0 structures by 0.00 A. Peak 1109 from aliabs.peaks (4.46, 2.33, 28.08 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.7-5.7 6395/4.0=69, 998=56...(13) HA ASP 41 - HB3 GLN 47 far 0 100 0 - 8.1-11.3 Violated in 7 structures by 0.12 A. Peak 1111 from aliabs.peaks (3.81, 2.33, 28.08 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.2-2.9 2.9=100 HA3 GLY 50 - HB3 GLN 47 poor 16 90 50 35 5.1-7.5 ~8190=16, ~6481=11...(5) Violated in 0 structures by 0.00 A. Peak 1112 from aliabs.peaks (2.36, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: HB3 GLN 47 + HB3 GLN 47 OK 78 78 - 100 Reference assignment not found: HB2 GLN 47 - HB3 GLN 47 Peak 1113 from aliabs.peaks (2.33, 2.33, 28.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 47 + HB3 GLN 47 OK 100 100 - 100 Peak 1114 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 + HB3 GLN 47 OK 22 100 40 55 2.6-8.4 10684/4.0=20...(13) HG2 MET 46 - HB3 GLN 47 poor 19 71 40 68 3.7-7.8 6402/4.0=17, ~1078=7...(20) Violated in 0 structures by 0.00 A. Peak 1115 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 47 + HB3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 46 + HB3 GLN 47 OK 22 100 40 55 2.6-8.4 10684/4.0=20...(13) HG2 MET 46 - HB3 GLN 47 poor 19 71 40 68 3.7-7.8 6402/4.0=17, ~1078=7...(20) Violated in 0 structures by 0.00 A. Peak 1119 from aliabs.peaks (7.99, 2.42, 33.14 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H GLN 47 + HG3 GLN 47 OK 100 100 100 100 1.8-4.4 4.9=100 * H GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.0-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 1120 from aliabs.peaks (3.81, 2.42, 33.14 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 HA3 GLY 50 - HG3 GLN 47 far 9 90 10 - 5.0-8.5 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 94 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 95 0 - 7.6-11.8 HA3 GLY 50 - HG2 GLN 133 far 0 88 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1121 from aliabs.peaks (2.36, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1122 from aliabs.peaks (2.33, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1123 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 * HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1124 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG3 GLN 47 - HG2 GLN 47 Peak 1128 from aliabs.peaks (7.99, 2.42, 33.14 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 47 + HG3 GLN 47 OK 100 100 100 100 1.8-4.4 4.9=100 H GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.0-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 1129 from aliabs.peaks (3.81, 2.42, 33.14 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.9-3.8 3.6=100 HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 3.2-4.1 3.6=100 HA3 GLY 50 - HG3 GLN 47 far 9 90 10 - 5.0-8.5 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 94 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 95 0 - 7.6-11.8 HA3 GLY 50 - HG2 GLN 133 far 0 88 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1130 from aliabs.peaks (2.36, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1131 from aliabs.peaks (2.33, 2.42, 33.14 ppm; 3.94 A): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 47 + HG3 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1132 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Reference assignment not found: HG2 GLN 47 - HG3 GLN 47 Peak 1133 from aliabs.peaks (2.42, 2.42, 33.14 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + HG3 GLN 47 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 99 99 - 100 HG3 GLN 133 + HG3 GLN 133 OK 98 98 - 100 Peak 1138 from aliabs.peaks (3.96, 3.96, 59.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 48 + HA LYS 48 OK 100 100 - 100 HA GLU 75 + HA GLU 75 OK 55 55 - 100 Peak 1139 from aliabs.peaks (1.87, 3.96, 59.08 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.5-3.0 3.0=100 HB3 LEU 126 - HA GLU 75 far 3 66 5 - 4.1-7.1 HB3 LYS 76 - HA GLU 75 far 0 64 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 1140 from aliabs.peaks (1.87, 3.96, 59.08 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 126 - HA GLU 75 far 3 59 5 - 4.1-7.1 HB3 LYS 76 - HA GLU 75 far 0 56 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 1141 from aliabs.peaks (1.44, 3.96, 59.08 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.5-3.9 1173=100, 1.8/1184=65...(34) HG LEU 126 - HA GLU 75 far 2 48 5 - 4.8-9.7 HG12 ILE 91 - HA GLU 75 far 0 68 0 - 8.7-10.5 HG2 LYS 24 - HA GLU 75 far 0 69 0 - 9.7-22.9 Violated in 6 structures by 0.04 A. Peak 1142 from aliabs.peaks (1.61, 3.96, 59.08 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.1-3.7 1184=100, 1.8/1173=83...(34) HG3 ARG 49 - HA LYS 48 far 15 100 15 - 4.9-6.8 HB2 LEU 79 - HA GLU 75 far 0 52 0 - 8.0-10.6 HB2 LEU 87 - HA GLU 75 far 0 67 0 - 9.5-11.9 Violated in 2 structures by 0.00 A. Peak 1143 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 48 + HA LYS 48 OK 100 100 100 100 2.9-5.4 3.0/1173=72, 3.0/1184=69...(44) HD3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-4.8 3.0/1173=72, 3.0/1184=69...(45) HG2 ARG 124 - HA GLU 75 far 6 63 10 - 4.6-11.2 HB VAL 71 - HA GLU 75 far 0 69 0 - 7.4-8.5 HD3 LYS 93 - HA GLU 75 far 0 69 0 - 8.8-17.8 HB2 LEU 95 - HA GLU 75 far 0 69 0 - 9.3-15.9 Violated in 2 structures by 0.02 A. Peak 1144 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 48 + HA LYS 48 OK 100 100 100 100 2.4-4.8 3.0/1173=71, 3.0/1184=68...(45) HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.9-5.4 3.0/1173=71, 3.0/1184=68...(44) HG2 ARG 124 - HA GLU 75 far 5 53 10 - 4.6-11.2 HB VAL 71 - HA GLU 75 far 0 66 0 - 7.4-8.5 HD3 LYS 93 - HA GLU 75 far 0 66 0 - 8.8-17.8 HB2 LEU 95 - HA GLU 75 far 0 66 0 - 9.3-15.9 Violated in 2 structures by 0.02 A. Peak 1145 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 5.00 A): 2 out of 9 assignments used, quality = 1.00: * HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.0-6.0 3.6/1173=86, 3.6/1184=83...(39) HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 3.6-5.6 3.6/1173=86, 3.6/1184=83...(38) HA VAL 71 - HA GLU 75 poor 19 34 55 - 5.4-7.3 HE2 LYS 85 - HA GLU 75 far 0 69 0 - 7.9-13.0 HE3 LYS 85 - HA GLU 75 far 0 66 0 - 9.4-14.0 HB2 TYR 115 - HA LYS 48 far 0 100 0 - 9.4-14.0 HE3 LYS 93 - HA GLU 75 far 0 63 0 - 9.4-18.7 HB2 TYR 119 - HA LYS 48 far 0 93 0 - 9.6-16.0 HE2 LYS 93 - HA GLU 75 far 0 69 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1146 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 3.6-5.6 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.0-6.0 6.0=100 HE2 LYS 85 - HA GLU 75 far 3 69 5 - 7.9-13.0 HE3 LYS 85 - HA GLU 75 far 0 68 0 - 9.4-14.0 HB2 TYR 115 - HA LYS 48 far 0 100 0 - 9.4-14.0 HE3 LYS 93 - HA GLU 75 far 0 66 0 - 9.4-18.7 HB2 TYR 119 - HA LYS 48 far 0 97 0 - 9.6-16.0 HE2 LYS 93 - HA GLU 75 far 0 68 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1148 from aliabs.peaks (4.22, 1.87, 31.89 ppm; 3.82 A): 3 out of 7 assignments used, quality = 1.00: * HA PHE 45 + HB2 LYS 48 OK 96 100 100 96 3.1-4.9 1020=50, 6431/3.8=39...(11) HA PHE 45 + HB3 LYS 48 OK 95 98 100 97 2.8-4.3 1020=50, 6431/3.8=39...(14) HA LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.7-3.0 2.9=100 HA PHE 67 - HB2 LYS 36 far 0 81 0 - 5.9-12.7 HA LYS 85 - HB3 LYS 76 far 0 76 0 - 7.5-11.4 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 7.6-10.1 HA PHE 43 - HB2 LYS 48 far 0 83 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 1150 from aliabs.peaks (3.96, 1.87, 31.89 ppm; 3.72 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 3.0=100 HA LYS 86 + HB3 LYS 85 OK 50 61 85 97 4.7-6.0 3.0/6972=52...(17) HA GLU 75 - HB3 LYS 76 far 0 70 0 - 5.8-6.4 HA LEU 29 - HB2 LYS 36 far 0 76 0 - 6.6-15.2 HA LYS 86 - HB3 LYS 76 far 0 71 0 - 7.9-10.2 HA3 GLY 94 - HB3 LYS 76 far 0 83 0 - 9.5-13.6 HA PHE 106 - HB3 LYS 85 far 0 70 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1151 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 LYS 48 + HB2 LYS 48 OK 100 100 - 100 HB3 LYS 48 + HB3 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 91 91 - 100 HB3 LYS 76 + HB3 LYS 76 OK 80 80 - 100 HB3 LYS 85 + HB3 LYS 85 OK 74 74 - 100 Peak 1152 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 LYS 48 + HB2 LYS 48 OK 99 99 - 100 HB3 LYS 48 + HB3 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 93 93 - 100 HB3 LYS 76 + HB3 LYS 76 OK 71 71 - 100 HB3 LYS 85 + HB3 LYS 85 OK 70 70 - 100 Reference assignment not found: HB3 LYS 48 - HB2 LYS 48 Peak 1153 from aliabs.peaks (1.44, 1.87, 31.89 ppm; 3.61 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.4-3.0 2.9=100 HG2 LYS 24 - HB2 LYS 36 far 5 92 5 - 4.5-17.2 HG12 ILE 91 - HB3 LYS 76 far 4 85 5 - 5.0-6.3 HG3 LYS 86 - HB3 LYS 85 far 3 51 5 - 5.0-7.4 HG12 ILE 91 - HB3 LYS 85 far 0 74 0 - 6.7-9.3 HB3 LEU 66 - HB2 LYS 36 far 0 60 0 - 7.4-12.0 HG3 LYS 93 - HB3 LYS 76 far 0 47 0 - 7.9-15.4 HG LEU 126 - HB3 LYS 76 far 0 62 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1154 from aliabs.peaks (1.61, 1.87, 31.89 ppm; 4.00 A): 6 out of 12 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.0 2.9=100 HB2 LEU 87 + HB3 LYS 85 OK 72 72 100 100 2.4-4.7 11672/6972=43...(40) HG3 ARG 49 + HB3 LYS 48 OK 70 98 90 80 3.1-6.4 1274/4.3=45, 3493/3.8=17...(13) HG3 ARG 49 + HB2 LYS 48 OK 57 100 70 82 2.8-6.6 1274/4.3=45, 3493/3.8=17...(16) HB2 LEU 87 + HB3 LYS 76 OK 54 83 65 99 3.9-6.3 3.2/8891=35...(31) HG3 LYS 34 - HB2 LYS 36 far 0 82 0 - 5.6-11.3 HD2 LYS 24 - HB2 LYS 36 far 0 82 0 - 6.5-17.5 HB2 LEU 79 - HB3 LYS 76 far 0 66 0 - 8.0-10.9 HG LEU 108 - HB3 LYS 76 far 0 83 0 - 9.4-12.0 HG LEU 108 - HB3 LYS 85 far 0 72 0 - 9.6-12.7 HB2 LEU 79 - HB3 LYS 85 far 0 56 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1155 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.99 A): 4 out of 15 assignments used, quality = 1.00: * HD2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.9-3.6 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.3-4.0 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.1-3.6 3.6=100 HB3 LEU 26 - HB2 LYS 36 far 7 74 10 - 2.0-9.3 HG LEU 26 - HB2 LYS 36 far 3 63 5 - 2.0-10.3 HD3 LYS 93 - HB3 LYS 76 far 0 85 0 - 6.7-15.8 HB2 LEU 95 - HB3 LYS 76 far 0 85 0 - 7.1-15.8 HG2 ARG 89 - HB3 LYS 85 far 0 74 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 85 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 79 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 85 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 74 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 93 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 91 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 1156 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 4 out of 17 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.9-3.6 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.1-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-3.8 3.6=100 HB3 LEU 26 - HB2 LYS 36 far 6 58 10 - 2.0-9.3 HG LEU 26 - HB2 LYS 36 far 4 77 5 - 2.0-10.3 HD2 LYS 86 - HB3 LYS 85 far 2 39 5 - 5.3-6.5 HD3 LYS 93 - HB3 LYS 76 far 0 82 0 - 6.7-15.8 HB2 LEU 95 - HB3 LYS 76 far 0 83 0 - 7.1-15.8 HG2 ARG 89 - HB3 LYS 85 far 0 72 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 83 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 68 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 83 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 73 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 90 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 92 0 - 9.2-16.7 HD2 LYS 86 - HB3 LYS 76 far 0 47 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1157 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.97 A): 9 out of 19 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 72 72 100 100 2.0-4.7 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 64 76 85 100 5.1-10.4 11208/3.0=71, ~10971=67...(22) HE2 LYS 85 + HB3 LYS 76 OK 53 85 70 90 3.7-9.2 3.5/2618=25...(18) HE3 LYS 85 + HB3 LYS 76 OK 48 83 65 89 3.8-10.6 3.5/2618=25...(18) HB3 PHE 67 - HB2 LYS 36 far 14 92 15 - 5.3-12.4 HB2 TYR 119 - HB3 LYS 48 far 13 89 15 - 6.9-13.9 HB2 TYR 119 - HB2 LYS 48 far 5 93 5 - 7.2-15.5 HB2 ASP 30 - HB2 LYS 36 far 3 69 5 - 7.0-15.7 HB2 TYR 115 - HB2 LYS 48 far 0 100 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 79 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.3-10.2 HB2 HIS 14 - HB2 LYS 36 far 0 65 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 85 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 98 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1158 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.89 A): 9 out of 18 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.0-4.7 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 54 67 80 100 5.1-10.4 ~10971=65, 11208/3.0=60...(22) HE2 LYS 85 + HB3 LYS 76 OK 49 85 65 89 3.7-9.2 3.5/2618=25...(18) HE3 LYS 85 + HB3 LYS 76 OK 49 85 65 89 3.8-10.6 3.5/2618=25...(18) HB2 TYR 119 - HB3 LYS 48 far 14 94 15 - 6.9-13.9 HB3 PHE 67 - HB2 LYS 36 far 14 91 15 - 5.3-12.4 HB2 TYR 119 - HB2 LYS 48 far 5 97 5 - 7.2-15.5 HB2 ASP 30 - HB2 LYS 36 far 3 60 5 - 7.0-15.7 HB2 TYR 115 - HB2 LYS 48 far 0 100 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 83 0 - 8.3-16.9 HB2 HIS 14 - HB2 LYS 36 far 0 55 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 85 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 98 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1160 from aliabs.peaks (4.22, 1.87, 31.89 ppm; 3.82 A): 4 out of 9 assignments used, quality = 1.00: * HA PHE 45 + HB3 LYS 48 OK 97 100 100 97 2.8-4.3 1020=50, 6431/3.8=39...(14) HA PHE 45 + HB2 LYS 48 OK 95 98 100 96 3.1-4.9 1020=50, 6431/3.8=39...(11) HA LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.2-3.0 3.0=100 HA LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.7-3.0 2.9=100 HA PHE 67 - HB2 LYS 36 far 0 85 0 - 5.9-12.7 HA LYS 85 - HB3 LYS 76 far 0 58 0 - 7.5-11.4 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 7.6-10.1 HA PHE 43 - HB2 LYS 48 far 0 78 0 - 8.6-10.5 HA ILE 101 - HB3 LYS 93 far 0 67 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 1162 from aliabs.peaks (3.96, 1.87, 31.89 ppm; 3.58 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-3.0 3.0=100 HA LYS 86 + HB3 LYS 85 OK 41 54 80 95 4.7-6.0 3.0/6972=46...(17) HA3 GLY 94 + HB3 LYS 93 OK 23 66 35 98 4.7-6.2 3.0/3044=39, ~3032=34...(27) HA GLU 75 - HB3 LYS 76 far 0 53 0 - 5.8-6.4 HA LEU 29 - HB2 LYS 36 far 0 80 0 - 6.6-15.2 HA LEU 29 - HB3 LYS 93 far 0 53 0 - 7.9-14.7 HA LYS 86 - HB3 LYS 76 far 0 54 0 - 7.9-10.2 HA3 GLY 94 - HB3 LYS 76 far 0 65 0 - 9.5-13.6 HA PHE 106 - HB3 LYS 85 far 0 62 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1163 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 48 + HB3 LYS 48 OK 99 99 - 100 HB2 LYS 48 + HB2 LYS 48 OK 98 98 - 100 HB2 LYS 36 + HB2 LYS 36 OK 95 95 - 100 HB3 LYS 85 + HB3 LYS 85 OK 65 65 - 100 HB3 LYS 76 + HB3 LYS 76 OK 62 62 - 100 HB3 LYS 93 + HB3 LYS 93 OK 46 46 - 100 Reference assignment not found: HB2 LYS 48 - HB3 LYS 48 Peak 1164 from aliabs.peaks (1.87, 1.87, 31.89 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 48 + HB3 LYS 48 OK 100 100 - 100 HB2 LYS 48 + HB2 LYS 48 OK 97 97 - 100 HB2 LYS 36 + HB2 LYS 36 OK 96 96 - 100 HB3 LYS 85 + HB3 LYS 85 OK 62 62 - 100 HB3 LYS 93 + HB3 LYS 93 OK 56 56 - 100 HB3 LYS 76 + HB3 LYS 76 OK 54 54 - 100 Peak 1165 from aliabs.peaks (1.44, 1.87, 31.89 ppm; 3.59 A): 3 out of 12 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-3.0 2.9=100 HG3 LYS 93 + HB3 LYS 93 OK 36 36 100 100 2.5-3.0 2.9=100 HG2 LYS 24 - HB2 LYS 36 far 5 96 5 - 4.5-17.2 HG12 ILE 91 - HB3 LYS 76 far 3 66 5 - 5.0-6.3 HG3 LYS 86 - HB3 LYS 85 far 2 44 5 - 5.0-7.4 HG2 LYS 24 - HB3 LYS 93 far 0 68 0 - 6.1-21.8 HG12 ILE 91 - HB3 LYS 93 far 0 68 0 - 6.6-8.8 HG12 ILE 91 - HB3 LYS 85 far 0 65 0 - 6.7-9.3 HB3 LEU 66 - HB2 LYS 36 far 0 64 0 - 7.4-12.0 HG3 LYS 93 - HB3 LYS 76 far 0 35 0 - 7.9-15.4 HG LEU 126 - HB3 LYS 76 far 0 47 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1166 from aliabs.peaks (1.61, 1.87, 31.89 ppm; 3.91 A): 6 out of 17 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-3.0 2.9=100 HG3 ARG 49 + HB3 LYS 48 OK 70 100 90 78 3.1-6.4 1274/4.3=43, 3493/3.8=16...(13) HB2 LEU 87 + HB3 LYS 85 OK 64 64 100 100 2.4-4.7 11672/6972=40...(40) HG3 ARG 49 + HB2 LYS 48 OK 47 98 60 80 2.8-6.6 1274/4.3=43, 3493/3.8=16...(16) HB2 LEU 87 + HB3 LYS 76 OK 35 65 55 98 3.9-6.3 3.2/8891=32...(30) HB2 LEU 97 - HB3 LYS 93 far 3 64 5 - 5.2-10.5 HG3 LYS 34 - HB2 LYS 36 far 0 87 0 - 5.6-11.3 HD2 LYS 24 - HB3 LYS 93 far 0 59 0 - 6.0-23.0 HD2 LYS 24 - HB2 LYS 36 far 0 87 0 - 6.5-17.5 HB3 LEU 64 - HB3 LYS 93 far 0 59 0 - 8.0-12.5 HB2 LEU 79 - HB3 LYS 76 far 0 50 0 - 8.0-10.9 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 8.3-10.7 HB2 LEU 87 - HB3 LYS 93 far 0 66 0 - 9.0-12.7 HG LEU 108 - HB3 LYS 76 far 0 64 0 - 9.4-12.0 HG LEU 108 - HB3 LYS 85 far 0 63 0 - 9.6-12.7 HB2 LEU 79 - HB3 LYS 85 far 0 49 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1167 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 5 out of 21 assignments used, quality = 1.00: * HD2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.1-3.6 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.9-3.6 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.3-4.0 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.0-4.0 3.4=100 HB3 LEU 26 - HB2 LYS 36 far 8 78 10 - 2.0-9.3 HG2 ARG 89 - HB3 LYS 93 lone 4 68 30 18 4.7-10.1 9154/9152=14, 7092/7089=3 HG LEU 26 - HB2 LYS 36 far 3 67 5 - 2.0-10.3 HG LEU 97 - HB3 LYS 93 far 3 53 5 - 5.3-9.6 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 66 0 - 6.6-11.4 HD3 LYS 93 - HB3 LYS 76 far 0 67 0 - 6.7-15.8 HB2 LEU 95 - HB3 LYS 76 far 0 67 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 93 far 0 68 0 - 8.0-13.7 HG2 ARG 89 - HB3 LYS 85 far 0 66 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 61 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 65 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 96 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 95 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 1168 from aliabs.peaks (1.67, 1.87, 31.89 ppm; 3.98 A): 5 out of 23 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-4.0 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.9-3.6 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.0-4.0 3.4=100 HG2 ARG 89 - HB3 LYS 93 poor 20 66 30 - 4.7-10.1 HB3 LEU 26 - HB2 LYS 36 far 6 62 10 - 2.0-9.3 HG LEU 26 - HB2 LYS 36 far 4 82 5 - 2.0-10.3 HG LEU 97 - HB3 LYS 93 far 3 62 5 - 5.3-9.6 HD2 LYS 86 - HB3 LYS 85 far 2 34 5 - 5.3-6.5 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 68 0 - 6.6-11.4 HD3 LYS 93 - HB3 LYS 76 far 0 63 0 - 6.7-15.8 HB2 LEU 95 - HB3 LYS 76 far 0 64 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 93 far 0 66 0 - 8.0-13.7 HG2 ARG 89 - HB3 LYS 85 far 0 63 0 - 8.2-10.9 HB VAL 71 - HB3 LYS 76 far 0 64 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 51 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 64 0 - 8.7-12.4 HB2 ARG 145 - HB3 LYS 85 far 0 65 0 - 8.9-26.1 HB VAL 71 - HB2 LYS 36 far 0 94 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 96 0 - 9.2-16.7 HD2 LYS 86 - HB3 LYS 76 far 0 35 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1169 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.88 A): 11 out of 22 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.2-4.9 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.7-4.7 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 64 80 80 100 5.1-10.4 11208/3.0=70, ~10971=65...(22) HE3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.0-4.7 4.8=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 3.3-4.8 5.1=100 HE2 LYS 85 + HB3 LYS 76 OK 38 66 65 88 3.7-9.2 3.5/2618=24...(18) HE3 LYS 85 + HB3 LYS 76 OK 37 64 65 88 3.8-10.6 3.5/2618=24...(18) HB3 PHE 67 - HB2 LYS 36 far 14 96 15 - 5.3-12.4 HB2 TYR 119 - HB3 LYS 48 far 14 93 15 - 6.9-13.9 HB2 TYR 119 - HB2 LYS 48 far 4 89 5 - 7.2-15.5 HB2 ASP 30 - HB2 LYS 36 far 4 74 5 - 7.0-15.7 HB2 TYR 115 - HB2 LYS 48 far 0 98 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 61 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 33 0 - 8.3-10.2 HB2 HIS 14 - HB2 LYS 36 far 0 69 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 67 0 - 9.2-17.4 HB2 ASP 30 - HB3 LYS 93 far 0 48 0 - 9.6-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1170 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 6.23 A): 11 out of 21 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-5.1 4.9=100 HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.2-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 3.3-4.8 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.0-4.7 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 61 71 85 100 5.1-10.4 ~10971=72, ~11476=65...(22) HE2 LYS 85 + HB3 LYS 76 OK 45 66 75 90 3.7-9.2 3.5/2618=25, ~2257=18...(18) HE3 LYS 85 + HB3 LYS 76 OK 41 66 70 89 3.8-10.6 3.5/2618=25, ~2257=18...(17) HB2 TYR 119 - HB3 LYS 48 poor 19 97 20 - 6.9-13.9 HB3 PHE 67 - HB2 LYS 36 far 14 95 15 - 5.3-12.4 HB2 TYR 119 - HB2 LYS 48 far 5 94 5 - 7.2-15.5 HB2 ASP 30 - HB2 LYS 36 far 3 64 5 - 7.0-15.7 HB2 TYR 115 - HB2 LYS 48 far 0 98 0 - 8.0-14.0 HE3 LYS 93 - HB3 LYS 76 far 0 64 0 - 8.3-16.9 HB2 HIS 14 - HB2 LYS 36 far 0 59 0 - 8.9-26.1 HE2 LYS 93 - HB3 LYS 76 far 0 66 0 - 9.2-17.4 HB2 ASP 30 - HB3 LYS 93 far 0 41 0 - 9.6-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1173 from aliabs.peaks (3.96, 1.44, 25.35 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-3.9 1141=100, 1184/1.8=66...(34) Violated in 6 structures by 0.04 A. Peak 1174 from aliabs.peaks (1.87, 1.44, 25.35 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1175 from aliabs.peaks (1.87, 1.44, 25.35 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1176 from aliabs.peaks (1.44, 1.44, 25.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 48 + HG2 LYS 48 OK 100 100 - 100 Peak 1177 from aliabs.peaks (1.61, 1.44, 25.35 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 49 - HG2 LYS 48 far 0 100 0 - 4.3-8.2 Violated in 0 structures by 0.00 A. Peak 1178 from aliabs.peaks (1.67, 1.44, 25.35 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=99, 1.8/1198=34...(49) HD3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=99, 1.8/1198=35...(50) Violated in 0 structures by 0.00 A. Peak 1179 from aliabs.peaks (1.67, 1.44, 25.35 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=96, 1.8/1198=35...(50) HD2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=96, 1.8/1198=34...(49) Violated in 0 structures by 0.00 A. Peak 1180 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-3.9 3.6=92, 1.8/1231=38...(47) HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-4.0 3.6=92, 1.8/1231=38...(47) HB2 TYR 119 - HG2 LYS 48 far 0 93 0 - 7.2-16.6 HB2 TYR 115 - HG2 LYS 48 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1181 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-4.0 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.5-3.9 3.6=100 HB2 TYR 119 - HG2 LYS 48 far 0 97 0 - 7.2-16.6 HB2 TYR 115 - HG2 LYS 48 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1184 from aliabs.peaks (3.96, 1.61, 25.35 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-3.7 1142=85, 1173/1.8=76...(34) HA LEU 29 - HG3 LYS 34 far 0 64 0 - 8.1-13.4 Violated in 4 structures by 0.04 A. Peak 1185 from aliabs.peaks (1.87, 1.61, 25.35 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 79 0 - 5.6-11.3 HG LEU 69 - HG3 LYS 34 far 0 76 0 - 7.1-19.3 HB3 LYS 24 - HG3 LYS 34 far 0 41 0 - 7.9-15.2 HB3 GLU 28 - HG3 LYS 34 far 0 74 0 - 8.1-15.2 Violated in 0 structures by 0.00 A. Peak 1186 from aliabs.peaks (1.87, 1.61, 25.35 ppm; 3.21 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.4-3.0 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 80 0 - 5.6-11.3 HB3 LEU 69 - HG3 LYS 34 far 0 39 0 - 7.1-17.3 HG LEU 69 - HG3 LYS 34 far 0 69 0 - 7.1-19.3 HB3 LYS 24 - HG3 LYS 34 far 0 54 0 - 7.9-15.2 HB3 GLU 28 - HG3 LYS 34 far 0 65 0 - 8.1-15.2 Violated in 0 structures by 0.00 A. Peak 1187 from aliabs.peaks (1.44, 1.61, 25.35 ppm; 2.52 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HG3 LYS 34 far 0 50 0 - 4.5-15.4 HB3 LYS 123 - HG3 LYS 34 far 0 76 0 - 5.6-21.6 HG2 LYS 24 - HG3 LYS 34 far 0 80 0 - 6.1-16.3 Violated in 0 structures by 0.00 A. Peak 1188 from aliabs.peaks (1.61, 1.61, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 48 + HG3 LYS 48 OK 100 100 - 100 HG3 LYS 34 + HG3 LYS 34 OK 70 70 - 100 Peak 1189 from aliabs.peaks (1.67, 1.61, 25.35 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 26 - HG3 LYS 34 poor 18 62 35 82 3.1-15.1 1.8/246=13, 3.2/270=12...(31) HG LEU 26 - HG3 LYS 34 far 5 52 10 - 5.2-14.0 HB VAL 71 - HG3 LYS 34 far 4 80 5 - 5.3-17.2 HB2 MET 68 - HG3 LYS 34 far 0 79 0 - 6.1-15.0 HG2 ARG 124 - HG3 LYS 34 far 0 74 0 - 6.9-22.9 HB2 LEU 95 - HG3 LYS 34 far 0 80 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 1190 from aliabs.peaks (1.67, 1.61, 25.35 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LEU 26 - HG3 LYS 34 poor 17 48 35 - 3.1-15.1 HG LEU 26 - HG3 LYS 34 far 7 65 10 - 5.2-14.0 HB VAL 71 - HG3 LYS 34 far 4 78 5 - 5.3-17.2 HB2 MET 68 - HG3 LYS 34 far 0 80 0 - 6.1-15.0 HG2 ARG 124 - HG3 LYS 34 far 0 64 0 - 6.9-22.9 HB2 LEU 95 - HG3 LYS 34 far 0 78 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 1191 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=84, 1231/1.8=36...(48) HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=84, 1231/1.8=36...(48) HB3 PHE 67 - HG3 LYS 34 poor 18 80 45 49 2.6-11.9 3.0/10469=7, 1.8/534=6...(20) HB2 ASP 30 - HG3 LYS 34 far 3 58 5 - 4.6-9.8 HA VAL 71 - HG3 LYS 34 far 0 41 0 - 6.1-19.6 HB3 TYR 27 - HG3 LYS 34 far 0 64 0 - 6.7-12.3 HB2 TYR 119 - HG3 LYS 48 far 0 93 0 - 7.6-15.5 HB2 TYR 115 - HG3 LYS 48 far 0 100 0 - 8.2-14.5 Violated in 1 structures by 0.00 A. Peak 1192 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 4.59 A): 3 out of 7 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=100 HB3 PHE 67 + HG3 LYS 34 OK 45 79 70 81 2.6-11.9 6667/9798=24...(22) HB2 ASP 30 - HG3 LYS 34 far 7 50 15 - 4.6-9.8 HB3 TYR 27 - HG3 LYS 34 far 0 56 0 - 6.7-12.3 HB2 TYR 119 - HG3 LYS 48 far 0 97 0 - 7.6-15.5 HB2 TYR 115 - HG3 LYS 48 far 0 100 0 - 8.2-14.5 Violated in 0 structures by 0.00 A. Peak 1195 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 4.00 A): 3 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.9-5.4 1173/3.0=72, 1184/3.0=69...(44) HA LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.4-4.8 1173/3.0=72, 1184/3.0=69...(45) HA3 GLY 94 + HD3 LYS 93 OK 69 99 70 99 3.0-7.3 9046/4.9=27, ~3066=26...(24) HA PHE 106 - HG13 ILE 136 far 5 92 5 - 5.4-11.6 HA LEU 29 - HD3 LYS 93 far 0 87 0 - 6.1-15.8 HA LYS 86 - HG13 ILE 136 far 0 83 0 - 7.5-13.0 HA ALA 60 - HD3 LYS 93 far 0 99 0 - 8.7-17.3 HA GLU 75 - HD3 LYS 93 far 0 89 0 - 8.8-17.8 HB3 SER 103 - HG13 ILE 136 far 0 95 0 - 9.4-17.6 HA LYS 86 - HD3 LYS 93 far 0 90 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 1196 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 6 out of 15 assignments used, quality = 1.00: * HB2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.9-3.6 3.6=93, 2.9/1178=36...(61) HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.0-3.8 3.6=93, 2.9/1178=36...(65) HB2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-4.0 3.6=93, 2.9/1178=36...(60) HB3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.1-3.6 3.6=93, 2.9/1178=36...(64) HB3 LYS 93 + HD3 LYS 93 OK 78 78 100 100 2.0-4.0 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 68 68 100 100 2.2-4.2 3.4=100 HB3 LYS 24 - HD3 LYS 93 far 0 60 0 - 5.3-21.3 HB3 LYS 76 - HD3 LYS 93 far 0 97 0 - 6.7-15.8 HB3 ARG 140 - HG13 ILE 136 far 0 68 0 - 7.2-8.3 HB2 GLN 62 - HD3 LYS 93 far 0 63 0 - 7.2-14.8 HB3 GLU 28 - HD3 LYS 93 far 0 96 0 - 7.7-20.0 HB2 ARG 144 - HG13 ILE 136 far 0 95 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 53 0 - 8.6-12.5 HG LEU 69 - HD3 LYS 93 far 0 98 0 - 8.9-15.5 HG LEU 69 - HG13 ILE 136 far 0 92 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1197 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 5 out of 18 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=93, 2.9/1178=36...(65) HB2 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.9-3.6 3.6=93, 2.9/1178=36...(61) HB3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.1-3.6 3.6=93, 2.9/1178=36...(64) HB2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.3-4.0 3.6=93, 2.9/1178=36...(60) HB3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.0-4.0 3.4=100 HB3 ARG 89 - HD3 LYS 93 far 7 71 10 - 2.6-11.1 HB3 LYS 24 - HD3 LYS 93 far 0 76 0 - 5.3-21.3 HB3 LYS 76 - HD3 LYS 93 far 0 90 0 - 6.7-15.8 HB ILE 101 - HD3 LYS 93 far 0 60 0 - 6.7-17.9 HB3 ARG 140 - HG13 ILE 136 far 0 81 0 - 7.2-8.3 HB2 GLN 62 - HD3 LYS 93 far 0 78 0 - 7.2-14.8 HB3 GLU 28 - HD3 LYS 93 far 0 89 0 - 7.7-20.0 HB3 LEU 69 - HD3 LYS 93 far 0 57 0 - 8.2-14.0 HB2 ARG 144 - HG13 ILE 136 far 0 95 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 68 0 - 8.6-12.5 HG LEU 69 - HD3 LYS 93 far 0 92 0 - 8.9-15.5 HG LEU 69 - HG13 ILE 136 far 0 84 0 - 9.1-12.9 HB3 LEU 69 - HG13 ILE 136 far 0 51 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1198 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 2.84 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 99 100 100 99 2.3-3.0 3.0=88, 1178/1.8=35...(49) HG2 LYS 48 + HD3 LYS 48 OK 96 97 100 99 2.2-3.0 3.0=88, 1178/1.8=35...(50) HG3 LYS 93 + HD3 LYS 93 OK 63 63 100 100 2.2-3.0 3.0=88, 1.8/3052=68...(44) HD2 LYS 114 - HG13 ILE 136 far 4 79 5 - 4.3-11.2 HG2 LYS 24 - HD3 LYS 93 far 0 100 0 - 4.7-23.2 HB3 LYS 114 - HG13 ILE 136 far 0 88 0 - 5.8-10.8 HG12 ILE 91 - HD3 LYS 93 far 0 100 0 - 6.0-11.1 HG3 LYS 86 - HG13 ILE 136 far 0 70 0 - 9.3-15.1 HG LEU 126 - HG13 ILE 136 far 0 73 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1199 from aliabs.peaks (1.61, 1.67, 28.90 ppm; 3.94 A): 2 out of 15 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HD2 LYS 24 - HD3 LYS 93 far 14 93 15 - 4.2-24.3 HG3 ARG 49 - HD2 LYS 48 poor 14 100 25 54 4.9-7.2 1274/1215=15...(8) HG3 ARG 49 - HD3 LYS 48 far 10 97 10 - 5.2-8.6 HB2 LEU 97 - HD3 LYS 93 far 0 98 0 - 6.1-12.2 HB3 LEU 64 - HD3 LYS 93 far 0 93 0 - 7.1-14.5 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 7.4-10.5 HG LEU 108 - HD3 LYS 93 far 0 99 0 - 7.5-12.5 HG3 ARG 144 - HG13 ILE 136 far 0 95 0 - 7.9-15.3 HB2 LEU 87 - HD3 LYS 93 far 0 99 0 - 8.4-15.1 HD3 LYS 61 - HD3 LYS 93 far 0 85 0 - 8.5-20.4 HG LEU 108 - HG13 ILE 136 far 0 93 0 - 8.7-12.9 HG3 ARG 49 - HG13 ILE 136 far 0 95 0 - 9.0-15.7 HG2 ARG 144 - HG13 ILE 136 far 0 88 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 1200 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 95 95 - 100 Peak 1201 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 48 + HD2 LYS 48 OK 99 99 - 100 HD3 LYS 93 + HD3 LYS 93 OK 99 99 - 100 HD3 LYS 48 + HD3 LYS 48 OK 97 97 - 100 HG13 ILE 136 + HG13 ILE 136 OK 94 94 - 100 Reference assignment not found: HD3 LYS 48 - HD2 LYS 48 Peak 1202 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.45 A): 6 out of 18 assignments used, quality = 1.00: * HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.6-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 80 0 - 6.4-17.3 HB2 TYR 119 - HD3 LYS 48 far 0 88 0 - 6.6-14.0 HB2 TYR 119 - HD2 LYS 48 far 0 93 0 - 7.2-15.6 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 8.0-13.9 HB2 TYR 115 - HG13 ILE 136 far 0 95 0 - 9.1-13.8 HA VAL 71 - HD3 LYS 93 far 0 60 0 - 9.2-16.2 HB3 PHE 67 - HD3 LYS 93 far 0 100 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 97 0 - 9.5-14.1 HB3 HIS 14 - HD3 LYS 93 far 0 60 0 - 9.5-23.4 HB2 HIS 14 - HD3 LYS 93 far 0 76 0 - 9.6-24.1 HB2 TYR 119 - HG13 ILE 136 far 0 86 0 - 9.7-15.2 HB2 TYR 115 - HD2 LYS 48 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1203 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.35 A): 6 out of 17 assignments used, quality = 1.00: * HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.6-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 71 0 - 6.4-17.3 HB2 TYR 119 - HD3 LYS 48 far 0 93 0 - 6.6-14.0 HB2 TYR 119 - HD2 LYS 48 far 0 97 0 - 7.2-15.6 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 8.0-13.9 HB2 TYR 115 - HG13 ILE 136 far 0 95 0 - 9.1-13.8 HB3 PHE 67 - HD3 LYS 93 far 0 100 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 96 0 - 9.5-14.1 HB3 HIS 14 - HD3 LYS 93 far 0 71 0 - 9.5-23.4 HB2 HIS 14 - HD3 LYS 93 far 0 65 0 - 9.6-24.1 HB2 TYR 119 - HG13 ILE 136 far 0 91 0 - 9.7-15.2 HB2 TYR 115 - HD2 LYS 48 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1206 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 3.79 A): 3 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.4-4.8 1173/3.0=66, 1184/3.0=63...(45) HA LYS 48 + HD2 LYS 48 OK 92 97 95 100 2.9-5.4 1173/3.0=66, 1184/3.0=63...(44) HA3 GLY 94 + HD3 LYS 93 OK 64 94 70 98 3.0-7.3 9046/4.9=24, ~3066=22...(24) HA PHE 106 - HG13 ILE 136 far 0 88 0 - 5.4-11.6 HA LEU 29 - HD3 LYS 93 far 0 79 0 - 6.1-15.8 HA LYS 86 - HG13 ILE 136 far 0 78 0 - 7.5-13.0 HA ALA 60 - HD3 LYS 93 far 0 94 0 - 8.7-17.3 HA GLU 75 - HD3 LYS 93 far 0 81 0 - 8.8-17.8 HB3 SER 103 - HG13 ILE 136 far 0 92 0 - 9.4-17.6 HA LYS 86 - HD3 LYS 93 far 0 83 0 - 9.8-16.7 Violated in 1 structures by 0.00 A. Peak 1207 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 6 out of 15 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=89, 2.9/1178=34...(60) HB3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.1-3.6 3.6=89, 2.9/1178=34...(64) HB2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.9-3.6 3.6=89, 2.9/1178=35...(61) HB3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.0-3.8 3.6=89, 2.9/1178=35...(65) HB3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.0-4.0 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 61 61 100 100 2.2-4.2 3.4=100 HB3 LYS 24 - HD3 LYS 93 far 0 53 0 - 5.3-21.3 HB3 LYS 76 - HD3 LYS 93 far 0 91 0 - 6.7-15.8 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 7.2-8.3 HB2 GLN 62 - HD3 LYS 93 far 0 56 0 - 7.2-14.8 HB3 GLU 28 - HD3 LYS 93 far 0 90 0 - 7.7-20.0 HB2 ARG 144 - HG13 ILE 136 far 0 91 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 50 0 - 8.6-12.5 HG LEU 69 - HD3 LYS 93 far 0 92 0 - 8.9-15.5 HG LEU 69 - HG13 ILE 136 far 0 88 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1208 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 5 out of 18 assignments used, quality = 1.00: * HB3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.1-3.6 3.6=89, 2.9/1178=34...(64) HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.3-4.0 3.6=89, 2.9/1178=34...(60) HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.0-3.8 3.6=89, 2.9/1178=35...(65) HB2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.9-3.6 3.6=89, 2.9/1178=35...(61) HB3 LYS 93 + HD3 LYS 93 OK 83 83 100 100 2.0-4.0 3.4=100 HB3 ARG 89 - HD3 LYS 93 far 6 63 10 - 2.6-11.1 HB3 LYS 24 - HD3 LYS 93 far 0 68 0 - 5.3-21.3 HB3 LYS 76 - HD3 LYS 93 far 0 83 0 - 6.7-15.8 HB ILE 101 - HD3 LYS 93 far 0 53 0 - 6.7-17.9 HB3 ARG 140 - HG13 ILE 136 far 0 77 0 - 7.2-8.3 HB2 GLN 62 - HD3 LYS 93 far 0 71 0 - 7.2-14.8 HB3 GLU 28 - HD3 LYS 93 far 0 81 0 - 7.7-20.0 HB3 LEU 69 - HD3 LYS 93 far 0 51 0 - 8.2-14.0 HB2 ARG 144 - HG13 ILE 136 far 0 91 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 64 0 - 8.6-12.5 HG LEU 69 - HD3 LYS 93 far 0 84 0 - 8.9-15.5 HG LEU 69 - HG13 ILE 136 far 0 80 0 - 9.1-12.9 HB3 LEU 69 - HG13 ILE 136 far 0 47 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1209 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 2.90 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=93, 1178/1.8=36...(50) HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=93, 1178/1.8=36...(49) HG3 LYS 93 + HD3 LYS 93 OK 56 56 100 100 2.2-3.0 3.0=93, 1.8/3052=69...(46) HD2 LYS 114 - HG13 ILE 136 far 4 75 5 - 4.3-11.2 HG2 LYS 24 - HD3 LYS 93 far 0 95 0 - 4.7-23.2 HB3 LYS 114 - HG13 ILE 136 far 0 84 0 - 5.8-10.8 HG12 ILE 91 - HD3 LYS 93 far 0 95 0 - 6.0-11.1 HG3 LYS 86 - HG13 ILE 136 far 0 66 0 - 9.3-15.1 HG LEU 126 - HG13 ILE 136 far 0 69 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1210 from aliabs.peaks (1.61, 1.67, 28.90 ppm; 3.94 A): 2 out of 15 assignments used, quality = 1.00: * HG3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 ARG 49 - HD2 LYS 48 poor 13 97 25 54 4.9-7.2 1274/1215=16...(8) HD2 LYS 24 - HD3 LYS 93 far 13 86 15 - 4.2-24.3 HG3 ARG 49 - HD3 LYS 48 far 10 100 10 - 5.2-8.6 HB2 LEU 97 - HD3 LYS 93 far 0 92 0 - 6.1-12.2 HB3 LEU 64 - HD3 LYS 93 far 0 86 0 - 7.1-14.5 HB2 LEU 79 - HG13 ILE 136 far 0 73 0 - 7.4-10.5 HG LEU 108 - HD3 LYS 93 far 0 93 0 - 7.5-12.5 HG3 ARG 144 - HG13 ILE 136 far 0 92 0 - 7.9-15.3 HB2 LEU 87 - HD3 LYS 93 far 0 94 0 - 8.4-15.1 HD3 LYS 61 - HD3 LYS 93 far 0 77 0 - 8.5-20.4 HG LEU 108 - HG13 ILE 136 far 0 89 0 - 8.7-12.9 HG3 ARG 49 - HG13 ILE 136 far 0 92 0 - 9.0-15.7 HG2 ARG 144 - HG13 ILE 136 far 0 84 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 1211 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 48 + HD3 LYS 48 OK 99 99 - 100 HD2 LYS 48 + HD2 LYS 48 OK 97 97 - 100 HD3 LYS 93 + HD3 LYS 93 OK 96 96 - 100 HG13 ILE 136 + HG13 ILE 136 OK 92 92 - 100 Reference assignment not found: HD2 LYS 48 - HD3 LYS 48 Peak 1212 from aliabs.peaks (1.67, 1.67, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 48 + HD3 LYS 48 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HD3 LYS 93 + HD3 LYS 93 OK 93 93 - 100 HG13 ILE 136 + HG13 ILE 136 OK 90 90 - 100 Peak 1213 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.35 A): 6 out of 18 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 73 0 - 6.4-17.3 HB2 TYR 119 - HD3 LYS 48 far 0 93 0 - 6.6-14.0 HB2 TYR 119 - HD2 LYS 48 far 0 88 0 - 7.2-15.6 HB2 PHE 106 - HG13 ILE 136 far 0 92 0 - 8.0-13.9 HB2 TYR 115 - HG13 ILE 136 far 0 92 0 - 9.1-13.8 HA VAL 71 - HD3 LYS 93 far 0 53 0 - 9.2-16.2 HB3 PHE 67 - HD3 LYS 93 far 0 96 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 100 0 - 9.5-14.1 HB3 HIS 14 - HD3 LYS 93 far 0 53 0 - 9.5-23.4 HB2 HIS 14 - HD3 LYS 93 far 0 68 0 - 9.6-24.1 HB2 TYR 119 - HG13 ILE 136 far 0 82 0 - 9.7-15.2 HB2 TYR 115 - HD2 LYS 48 far 0 97 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1214 from aliabs.peaks (2.95, 1.67, 28.90 ppm; 3.57 A): 6 out of 17 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 95 95 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 93 93 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 63 0 - 6.4-17.3 HB2 TYR 119 - HD3 LYS 48 far 0 97 0 - 6.6-14.0 HB2 TYR 119 - HD2 LYS 48 far 0 93 0 - 7.2-15.6 HB2 PHE 106 - HG13 ILE 136 far 0 91 0 - 8.0-13.9 HB2 TYR 115 - HG13 ILE 136 far 0 91 0 - 9.1-13.8 HB3 PHE 67 - HD3 LYS 93 far 0 95 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 100 0 - 9.5-14.1 HB3 HIS 14 - HD3 LYS 93 far 0 63 0 - 9.5-23.4 HB2 HIS 14 - HD3 LYS 93 far 0 58 0 - 9.6-24.1 HB2 TYR 119 - HG13 ILE 136 far 0 87 0 - 9.7-15.2 HB2 TYR 115 - HD2 LYS 48 far 0 96 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1217 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 4.47 A): 4 out of 14 assignments used, quality = 1.00: * HA LYS 48 + HE2 LYS 48 OK 100 100 100 100 4.0-6.0 1173/3.6=74, 1184/3.6=72...(39) HA LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.6-5.6 1173/3.6=74, 1184/3.6=72...(38) HA3 GLY 94 + HE2 LYS 93 OK 56 99 70 81 2.0-8.6 9046/5.9=28, 1206/3.0=19...(10) HA3 GLY 94 + HE3 LYS 93 OK 49 88 70 80 1.6-7.8 9046/5.9=28, 1206/3.0=19...(10) HA LYS 86 - HE2 LYS 85 far 4 90 5 - 5.5-9.1 HA LEU 29 - HE2 LYS 93 far 4 87 5 - 3.7-15.2 HA LYS 86 - HE3 LYS 85 far 4 85 5 - 5.7-8.8 HA LEU 29 - HE3 LYS 93 far 4 72 5 - 3.8-14.9 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 7.9-13.0 HA GLU 75 - HE3 LYS 85 far 0 83 0 - 9.4-14.0 HA GLU 75 - HE3 LYS 93 far 0 74 0 - 9.4-18.7 HA ALA 60 - HE3 LYS 93 far 0 88 0 - 9.4-18.0 HA ALA 60 - HE2 LYS 93 far 0 99 0 - 9.6-18.7 HA GLU 75 - HE2 LYS 93 far 0 89 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1218 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.55 A): 13 out of 25 assignments used, quality = 1.00: * HB2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=81, 2.9/1220=43...(48) HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=84, 3.0/2663=39...(55) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.4 4.9=81, 2.9/1220=43...(53) HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.1-5.3 4.9=81, 2.9/1231=43...(48) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=81, 2.9/1231=43...(53) HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.0-4.7 4.8=84, 3.0/2663=40...(55) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.2-4.9 5.1=70, ~3069=61...(61) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 3.6-4.8 5.1=70, ~3070=57...(60) HB3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 3.3-4.8 5.1=70, ~3069=61...(62) HB2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 3.9-5.2 5.1=70, ~3070=57...(60) HB3 LYS 24 + HE3 LYS 93 OK 37 48 80 96 3.6-23.3 3.0/11335=60...(14) HB3 LYS 24 + HE2 LYS 93 OK 36 60 60 99 4.4-23.5 ~11335=57, ~10891=56...(20) HB3 LYS 76 + HE3 LYS 85 OK 25 93 35 77 3.8-10.6 2618/3.5=18...(18) HB3 LYS 76 - HE2 LYS 85 poor 19 97 25 78 3.7-9.2 2618/3.5=18...(19) HB3 GLU 28 - HE3 LYS 93 far 4 83 5 - 5.9-18.0 HB2 GLN 62 - HE3 LYS 93 far 3 50 5 - 5.9-16.6 HB2 GLN 62 - HE2 LYS 93 far 0 63 0 - 6.5-16.0 HB3 GLU 28 - HE2 LYS 93 far 0 96 0 - 7.1-18.5 HB3 LYS 76 - HE3 LYS 93 far 0 84 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 97 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 85 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 97 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 94 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1219 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.54 A): 11 out of 31 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.3-4.4 4.9=81, 2.9/1220=43...(53) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-4.4 4.9=81, 2.9/1231=43...(53) HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-5.1 4.9=81, 2.9/1220=43...(48) HB2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 3.1-5.3 4.9=81, 2.9/1231=43...(48) HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.7-4.7 4.8=83, 3.0/2663=39...(55) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.0-4.7 4.8=83, 3.0/2663=39...(55) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 2.2-4.9 5.1=69, 3070/3.0=68...(61) HB3 LYS 93 + HE3 LYS 93 OK 76 76 100 100 3.3-4.8 5.1=69, 3070/3.0=68...(62) HB3 LYS 24 + HE3 LYS 93 OK 47 62 80 96 3.6-23.3 3.0/11335=60...(14) HB3 LYS 24 + HE2 LYS 93 OK 45 76 60 99 4.4-23.5 ~11335=57, ~10891=55...(20) HB3 LYS 76 + HE3 LYS 85 OK 22 85 35 75 3.8-10.6 2618/3.5=18...(17) HB3 LYS 76 - HE2 LYS 85 poor 17 90 25 76 3.7-9.2 2618/3.5=18...(19) HB3 ARG 89 - HE2 LYS 93 far 7 71 10 - 4.2-12.9 HB3 ARG 89 - HE3 LYS 93 far 6 57 10 - 4.5-12.6 HB3 GLU 28 - HE3 LYS 93 far 4 74 5 - 5.9-18.0 HB2 GLN 62 - HE3 LYS 93 far 3 64 5 - 5.9-16.6 HB2 GLN 62 - HE2 LYS 93 far 0 78 0 - 6.5-16.0 HB ILE 101 - HE3 LYS 93 far 0 48 0 - 6.8-18.4 HB3 GLU 28 - HE2 LYS 93 far 0 89 0 - 7.1-18.5 HB ILE 101 - HE2 LYS 93 far 0 60 0 - 7.1-19.6 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 8.0-13.8 HB3 LYS 76 - HE3 LYS 93 far 0 76 0 - 8.3-16.9 HB3 LEU 69 - HE3 LYS 93 far 0 46 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 97 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 78 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 90 0 - 9.2-17.4 HB3 LEU 69 - HE2 LYS 93 far 0 57 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 65 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 88 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1220 from aliabs.peaks (1.44, 2.95, 41.80 ppm; 3.52 A): 6 out of 13 assignments used, quality = 1.00: * HG2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.5-3.9 3.6=95, 1180/1.8=37...(47) HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.5-4.0 3.6=95, 1180/1.8=37...(47) HG3 LYS 93 + HE2 LYS 93 OK 63 63 100 100 2.0-3.9 3.8=80, 1.8/3054=36...(47) HG3 LYS 93 + HE3 LYS 93 OK 50 50 100 100 2.0-3.6 3.8=80, 1.8/3054=37...(47) HG2 LYS 24 + HE3 LYS 93 OK 34 89 40 94 2.0-25.2 1.8/11335=54...(23) HG2 LYS 24 + HE2 LYS 93 OK 25 100 25 99 3.0-25.6 10892/1.8=72, ~11335=48...(28) HG3 LYS 86 - HE3 LYS 85 far 0 72 0 - 6.7-10.2 HG12 ILE 91 - HE3 LYS 93 far 0 89 0 - 6.7-12.0 HG12 ILE 91 - HE3 LYS 85 far 0 97 0 - 7.1-11.8 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 7.2-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 100 0 - 8.2-12.9 HB3 LEU 66 - HE3 LYS 93 far 0 57 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 1221 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.41 A): 6 out of 20 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.0-3.8 3.6=86, 1.8/1231=36...(44) HG3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.1-4.2 3.6=86, 1.8/1231=37...(44) HD2 LYS 24 + HE2 LYS 93 OK 31 93 35 95 3.0-26.6 11361/1.8=69, ~11335=31...(17) HD2 LYS 24 + HE3 LYS 93 OK 28 79 40 88 1.9-26.4 11361=58, 11337/11335=39...(12) HB2 LEU 87 + HE2 LYS 85 OK 24 99 25 96 1.9-7.0 8886=42, 8886/1.8=34...(43) HB2 LEU 87 + HE3 LYS 85 OK 23 96 25 97 2.3-7.5 8886=43, 8886/1.8=33...(43) HB2 LEU 97 - HE3 LYS 93 far 0 85 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 100 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 98 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 99 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 87 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 79 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 70 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 85 0 - 7.6-21.5 HB3 LEU 64 - HE2 LYS 93 far 0 93 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 72 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 99 0 - 8.4-13.4 HD2 LYS 61 - HE2 LYS 93 far 0 87 0 - 8.8-20.6 HB2 LEU 87 - HE3 LYS 93 far 0 88 0 - 9.3-16.2 HG3 ARG 144 - HE3 LYS 85 far 0 97 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1222 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.35 A): 6 out of 21 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 89 89 100 100 2.2-3.0 3.0=100 HB2 MET 68 - HE2 LYS 93 far 5 99 5 - 4.8-12.6 HG LEU 97 - HE2 LYS 93 far 4 87 5 - 4.6-13.2 HG LEU 97 - HE3 LYS 93 far 4 72 5 - 4.3-11.8 HB2 MET 68 - HE3 LYS 93 far 0 88 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 90 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 90 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 100 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 70 0 - 8.2-20.0 HG LEU 26 - HE3 LYS 93 far 0 60 0 - 9.6-20.9 HB3 LEU 26 - HE2 LYS 93 far 0 85 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1223 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.34 A): 6 out of 23 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.2-3.0 3.0=100 HB2 MET 68 - HE2 LYS 93 far 5 100 5 - 4.8-12.6 HG LEU 97 - HE2 LYS 93 far 5 96 5 - 4.6-13.2 HG LEU 97 - HE3 LYS 93 far 4 83 5 - 4.3-11.8 HB2 MET 68 - HE3 LYS 93 far 0 89 0 - 4.9-12.0 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 87 0 - 5.7-13.9 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 6.2-9.3 HB2 LEU 95 - HE3 LYS 93 far 0 87 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 6.5-14.2 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.0-9.7 HB VAL 71 - HE2 LYS 93 far 0 99 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 99 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 55 0 - 8.2-20.0 HG LEU 26 - HE3 LYS 93 far 0 74 0 - 9.6-20.9 HB3 LEU 26 - HE2 LYS 93 far 0 68 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1224 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 95 95 - 100 HE3 LYS 93 + HE3 LYS 93 OK 83 83 - 100 Peak 1225 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 Reference assignment not found: HE3 LYS 48 - HE2 LYS 48 Peak 1228 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 6.80 A): 6 out of 14 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 3.6-5.6 6.0=100 HA LYS 48 + HE2 LYS 48 OK 99 99 100 100 4.0-6.0 6.0=100 HA3 GLY 94 + HE3 LYS 93 OK 94 96 100 98 1.6-7.8 9046/5.9=66, 9054/5.1=40...(11) HA3 GLY 94 + HE2 LYS 93 OK 92 99 95 98 2.0-8.6 9046/5.9=66, 9054/5.1=40...(10) HA LYS 86 + HE3 LYS 85 OK 67 89 75 100 5.7-8.8 ~6974=74, ~6973=74...(11) HA LYS 86 + HE2 LYS 85 OK 49 90 55 100 5.5-9.1 ~6974=74, ~6973=74...(11) HA GLU 75 - HE2 LYS 85 far 4 88 5 - 7.9-13.0 HA LEU 29 - HE3 LYS 93 lone 3 81 30 12 3.8-14.9 10847/8447=9 HA LEU 29 - HE2 LYS 93 lone 1 86 25 5 3.7-15.2 10847/8447=2 HA GLU 75 - HE3 LYS 85 far 0 88 0 - 9.4-14.0 HA GLU 75 - HE3 LYS 93 far 0 83 0 - 9.4-18.7 HA ALA 60 - HE3 LYS 93 far 0 96 0 - 9.4-18.0 HA ALA 60 - HE2 LYS 93 far 0 99 0 - 9.6-18.7 HA GLU 75 - HE2 LYS 93 far 0 88 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1229 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.69 A): 14 out of 25 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-4.4 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.4-5.1 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=100 HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 2.2-4.9 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 3.3-4.8 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 3.6-4.8 5.1=100 HB2 LYS 93 + HE3 LYS 93 OK 63 63 100 100 3.9-5.2 5.1=100 HB3 LYS 24 + HE2 LYS 93 OK 53 59 90 100 4.4-23.5 ~11335=81, ~10891=80...(20) HB3 LYS 76 + HE2 LYS 85 OK 52 97 60 89 3.7-9.2 2618/3.5=24...(19) HB3 LYS 24 + HE3 LYS 93 OK 49 55 90 100 3.6-23.3 3.0/11335=82...(14) HB3 LYS 76 + HE3 LYS 85 OK 47 97 55 89 3.8-10.6 2618/3.5=24...(19) HB2 GLN 62 - HE3 LYS 93 poor 12 58 20 - 5.9-16.6 HB2 GLN 62 - HE2 LYS 93 far 9 62 15 - 6.5-16.0 HB3 GLU 28 - HE3 LYS 93 far 9 92 10 - 5.9-18.0 HB3 GLU 28 - HE2 LYS 93 far 5 96 5 - 7.1-18.5 HB3 LYS 76 - HE3 LYS 93 far 0 93 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 100 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 94 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 97 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1230 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.67 A): 12 out of 31 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-4.4 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.3-4.4 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 3.1-5.3 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.4-5.1 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.7-4.7 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.0-4.7 4.8=100 HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 2.2-4.9 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 85 85 100 100 3.3-4.8 5.1=100 HB3 LYS 24 + HE2 LYS 93 OK 67 75 90 100 4.4-23.5 ~11335=81, ~10891=79...(20) HB3 LYS 24 + HE3 LYS 93 OK 63 70 90 100 3.6-23.3 3.0/11335=82...(14) HB3 LYS 76 + HE2 LYS 85 OK 47 90 60 88 3.7-9.2 2618/3.5=23...(19) HB3 LYS 76 + HE3 LYS 85 OK 43 89 55 88 3.8-10.6 2618/3.5=23...(19) HB2 GLN 62 - HE3 LYS 93 poor 14 72 20 - 5.9-16.6 HB2 GLN 62 - HE2 LYS 93 far 12 77 15 - 6.5-16.0 HB3 ARG 89 - HE2 LYS 93 far 7 70 10 - 4.2-12.9 HB3 ARG 89 - HE3 LYS 93 far 7 65 10 - 4.5-12.6 HB3 GLU 28 - HE2 LYS 93 far 4 88 5 - 7.1-18.5 HB3 GLU 28 - HE3 LYS 93 far 4 83 5 - 5.9-18.0 HB ILE 101 - HE2 LYS 93 far 3 59 5 - 7.1-19.6 HB ILE 101 - HE3 LYS 93 far 3 55 5 - 6.8-18.4 HB3 ARG 89 - HE2 LYS 85 far 0 70 0 - 8.0-13.8 HB3 LYS 76 - HE3 LYS 93 far 0 85 0 - 8.3-16.9 HB3 LEU 69 - HE3 LYS 93 far 0 52 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 100 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 86 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 89 0 - 9.2-17.4 HB3 LEU 69 - HE2 LYS 93 far 0 56 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 70 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 100 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 92 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 1231 from aliabs.peaks (1.44, 2.95, 41.80 ppm; 3.88 A): 6 out of 13 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.5-4.0 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.5-3.9 3.6=100 HG3 LYS 93 + HE2 LYS 93 OK 62 62 100 100 2.0-3.9 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 58 58 100 100 2.0-3.6 3.8=100 HG2 LYS 24 + HE3 LYS 93 OK 38 97 40 99 2.0-25.2 1.8/11335=71...(28) HG2 LYS 24 + HE2 LYS 93 OK 25 100 25 100 3.0-25.6 10892/1.8=84, ~11335=58...(35) HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.7-10.2 HG12 ILE 91 - HE3 LYS 93 far 0 97 0 - 6.7-12.0 HG12 ILE 91 - HE3 LYS 85 far 0 100 0 - 7.1-11.8 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 7.2-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 100 0 - 8.2-12.9 HB3 LEU 66 - HE3 LYS 93 far 0 65 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 1232 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.28 A): 6 out of 20 assignments used, quality = 1.00: * HG3 LYS 48 + HE3 LYS 48 OK 99 100 100 99 2.1-4.2 3.6=77, 1.8/1231=34...(44) HG3 LYS 48 + HE2 LYS 48 OK 99 99 100 99 2.0-3.8 3.6=77, 1.8/1231=34...(44) HD2 LYS 24 + HE3 LYS 93 OK 32 88 40 92 1.9-26.4 11361=65, 11337/11335=42...(12) HD2 LYS 24 + HE2 LYS 93 OK 30 92 35 94 3.0-26.6 11361/1.8=67, ~11335=28...(17) HB2 LEU 87 + HE2 LYS 85 OK 23 99 25 95 1.9-7.0 8886=38, 8886/1.8=31...(41) HB2 LEU 87 + HE3 LYS 85 OK 23 99 25 95 2.3-7.5 8886=39, 8886/1.8=31...(41) HB2 LEU 97 - HE3 LYS 93 far 0 94 0 - 5.6-12.2 HG3 ARG 49 - HE2 LYS 48 far 0 99 0 - 6.0-9.3 HB2 LEU 97 - HE2 LYS 93 far 0 97 0 - 6.0-13.3 HG3 ARG 49 - HE3 LYS 48 far 0 100 0 - 6.8-9.2 HG LEU 108 - HE3 LYS 93 far 0 95 0 - 6.8-11.9 HB3 LEU 64 - HE3 LYS 93 far 0 88 0 - 6.9-13.8 HD3 LYS 61 - HE3 LYS 93 far 0 79 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 84 0 - 7.6-21.5 HB3 LEU 64 - HE2 LYS 93 far 0 92 0 - 8.2-14.9 HD2 LYS 61 - HE3 LYS 93 far 0 81 0 - 8.4-20.2 HG LEU 108 - HE2 LYS 93 far 0 98 0 - 8.4-13.4 HD2 LYS 61 - HE2 LYS 93 far 0 86 0 - 8.8-20.6 HB2 LEU 87 - HE3 LYS 93 far 0 96 0 - 9.3-16.2 HG3 ARG 144 - HE3 LYS 85 far 0 100 0 - 9.7-28.8 Violated in 0 structures by 0.00 A. Peak 1233 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.94 A): 6 out of 21 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.6-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE2 LYS 93 far 5 100 5 - 5.1-14.6 HB2 MET 68 - HE2 LYS 93 far 5 99 5 - 4.8-12.6 HG2 ARG 89 - HE3 LYS 93 far 5 97 5 - 5.1-14.1 HG LEU 97 - HE2 LYS 93 far 4 86 5 - 4.6-13.2 HB2 MET 68 - HE3 LYS 93 lone 4 96 25 18 4.9-12.0 2.9/8447=8...(6) HG LEU 97 - HE3 LYS 93 far 4 81 5 - 4.3-11.8 HB VAL 71 - HE3 LYS 93 far 0 97 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 97 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 100 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 79 0 - 8.2-20.0 HG LEU 26 - HE3 LYS 93 far 0 68 0 - 9.6-20.9 HB3 LEU 26 - HE2 LYS 93 far 0 84 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1234 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.92 A): 6 out of 23 assignments used, quality = 1.00: * HD3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.2-3.0 3.0=100 HB2 MET 68 - HE2 LYS 93 far 5 100 5 - 4.8-12.6 HG2 ARG 89 - HE2 LYS 93 far 5 98 5 - 5.1-14.6 HG LEU 97 - HE2 LYS 93 far 5 96 5 - 4.6-13.2 HG2 ARG 89 - HE3 LYS 93 far 5 95 5 - 5.1-14.1 HG LEU 97 - HE3 LYS 93 far 5 92 5 - 4.3-11.8 HB2 MET 68 - HE3 LYS 93 lone 4 97 25 18 4.9-12.0 2.9/8447=8, 1965/11327=2...(6) HB VAL 71 - HE3 LYS 93 far 0 95 0 - 5.7-13.9 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 6.2-9.3 HB2 LEU 95 - HE3 LYS 93 far 0 95 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 6.5-14.2 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.0-9.7 HB VAL 71 - HE2 LYS 93 far 0 98 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 98 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 63 0 - 8.2-20.0 HG LEU 26 - HE3 LYS 93 far 0 83 0 - 9.6-20.9 HB3 LEU 26 - HE2 LYS 93 far 0 67 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1235 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 Reference assignment not found: HE2 LYS 48 - HE3 LYS 48 Peak 1236 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 95 95 - 100 Peak 1239 from aliabs.peaks (4.27, 4.27, 55.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 49 + HA ARG 49 OK 100 100 - 100 Peak 1240 from aliabs.peaks (1.74, 4.27, 55.41 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 ARG 140 - HA ARG 49 far 0 100 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 1241 from aliabs.peaks (1.36, 4.27, 55.41 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 132 - HA ARG 49 far 0 95 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1242 from aliabs.peaks (1.40, 4.27, 55.41 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.7-3.8 3.9=84, 1.8/1243=72...(26) HG LEU 132 - HA ARG 49 far 0 85 0 - 9.4-13.0 HD2 LYS 114 - HA ARG 49 far 0 63 0 - 9.6-13.9 Violated in 2 structures by 0.01 A. Peak 1243 from aliabs.peaks (1.61, 4.27, 55.41 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.8-4.1 3.9=87, 1.8/1242=75...(20) HG3 LYS 48 - HA ARG 49 far 5 100 5 - 3.2-6.7 Violated in 12 structures by 0.12 A. Peak 1244 from aliabs.peaks (2.08, 4.27, 55.41 ppm; 4.83 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HA ARG 49 OK 100 100 100 100 2.4-5.0 3.0/1242=85, 3.0/1243=85...(22) HG2 PRO 118 + HA ARG 49 OK 25 71 40 88 4.5-9.8 1253/3.0=30...(10) HB2 PRO 129 - HA ARG 49 far 0 100 0 - 6.4-11.9 HB2 PRO 52 - HA ARG 49 far 0 63 0 - 7.6-8.8 HG2 GLU 122 - HA ARG 49 far 0 97 0 - 9.1-15.2 Violated in 1 structures by 0.01 A. Peak 1245 from aliabs.peaks (3.08, 4.27, 55.41 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.5-5.2 3.0/1242=87, 5.2=87...(23) HA TYR 119 - HA ARG 49 far 0 65 0 - 8.6-13.1 Violated in 5 structures by 0.03 A. Peak 1248 from aliabs.peaks (4.27, 1.74, 30.11 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HA2 GLY 50 + HB2 ARG 49 OK 27 93 30 96 5.1-6.4 2.9/6474=46, 3.6/8220=40...(12) HA PRO 118 - HB2 ARG 49 far 0 60 0 - 6.2-10.5 HA ARG 140 - HB3 ARG 109 far 0 20 0 - 6.3-12.6 HA ARG 140 - HB2 ARG 49 far 0 65 0 - 7.4-19.2 HA ALA 135 - HB3 ARG 109 far 0 38 0 - 8.5-10.9 HB THR 92 - HB3 ARG 109 far 0 30 0 - 8.9-12.8 HA ARG 141 - HB2 ARG 49 far 0 57 0 - 9.6-21.0 HA LEU 95 - HB3 ARG 109 far 0 37 0 - 9.7-18.1 HA SER 138 - HB3 ARG 109 far 0 39 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1249 from aliabs.peaks (1.74, 1.74, 30.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB2 ARG 49 OK 100 100 - 100 HB3 ARG 109 + HB3 ARG 109 OK 28 28 - 100 Peak 1250 from aliabs.peaks (1.36, 1.74, 30.11 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 + HB3 ARG 109 OK 22 22 100 100 1.8-1.8 1.8=100 HG LEU 132 - HB3 ARG 109 far 0 34 0 - 5.4-10.6 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 5.4-9.8 HG2 LYS 86 - HB3 ARG 109 far 0 21 0 - 6.9-11.1 HG LEU 132 - HB2 ARG 49 far 0 95 0 - 7.2-10.9 HB2 LEU 69 - HB3 ARG 109 far 0 28 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 1251 from aliabs.peaks (1.40, 1.74, 30.11 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 37 37 100 100 1.8-1.8 1.8=100 HG LEU 132 - HB3 ARG 109 far 0 28 0 - 5.4-10.6 HB VAL 82 - HB3 ARG 109 far 0 38 0 - 5.4-9.8 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 6.9-11.1 HG LEU 132 - HB2 ARG 49 far 0 85 0 - 7.2-10.9 HD2 LYS 114 - HB2 ARG 49 far 0 63 0 - 8.1-12.7 HB2 LEU 69 - HB3 ARG 109 far 0 34 0 - 8.5-11.0 HG LEU 116 - HB3 ARG 109 far 0 37 0 - 9.3-12.3 HG LEU 116 - HB2 ARG 49 far 0 99 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1252 from aliabs.peaks (1.61, 1.74, 30.11 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 48 - HB2 ARG 49 far 5 100 5 - 4.5-8.3 HG LEU 108 - HB3 ARG 109 far 2 37 5 - 3.6-7.9 HG3 ARG 144 - HB3 ARG 109 far 0 39 0 - 5.9-19.0 HG2 ARG 144 - HB3 ARG 109 far 0 34 0 - 7.7-19.2 HB2 LEU 97 - HB3 ARG 109 far 0 36 0 - 8.1-15.4 HB2 LEU 87 - HB3 ARG 109 far 0 38 0 - 8.7-13.0 HB3 LEU 64 - HB3 ARG 109 far 0 33 0 - 8.8-11.9 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 1253 from aliabs.peaks (2.08, 1.74, 30.11 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 HG2 PRO 118 + HB2 ARG 49 OK 50 71 85 84 2.3-8.0 1298/3.7=25, 1280/3.0=24...(15) HB2 PRO 129 - HB2 ARG 49 poor 20 100 20 - 4.5-10.2 HG2 GLU 122 - HB2 ARG 49 far 0 97 0 - 7.4-14.6 HB2 PRO 52 - HB2 ARG 49 far 0 63 0 - 8.3-9.7 HB3 GLU 142 - HB3 ARG 109 far 0 33 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1254 from aliabs.peaks (3.08, 1.74, 30.11 ppm; 4.33 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.8-3.7 3.7=100 HA ALA 105 - HB3 ARG 109 poor 16 20 80 - 3.7-6.8 HB3 TRP 88 - HB3 ARG 109 poor 11 38 30 - 4.8-8.0 HE2 LYS 86 - HB3 ARG 109 far 2 33 5 - 5.8-10.3 HE3 LYS 86 - HB3 ARG 109 far 0 32 0 - 5.9-9.9 HA TYR 119 - HB2 ARG 49 far 0 65 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 1257 from aliabs.peaks (4.27, 1.36, 30.11 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HA2 GLY 50 + HB3 ARG 49 OK 85 93 95 95 4.4-5.6 2.9/6475=53, ~6474=37...(11) HA PRO 118 - HB3 ARG 49 far 0 60 0 - 6.7-10.4 HA ARG 140 - HB3 ARG 49 far 0 65 0 - 7.1-18.6 HA ARG 141 - HB3 ARG 49 far 0 57 0 - 10.0-20.6 Violated in 0 structures by 0.00 A. Peak 1258 from aliabs.peaks (1.74, 1.36, 30.11 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB3 ARG 49 far 0 100 0 - 6.5-15.8 Violated in 0 structures by 0.00 A. Peak 1259 from aliabs.peaks (1.36, 1.36, 30.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + HB3 ARG 49 OK 100 100 - 100 Peak 1260 from aliabs.peaks (1.40, 1.36, 30.11 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 114 - HB3 ARG 49 far 0 63 0 - 7.0-11.1 HG LEU 132 - HB3 ARG 49 far 0 85 0 - 7.6-10.6 HG LEU 116 - HB3 ARG 49 far 0 99 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1261 from aliabs.peaks (1.61, 1.36, 30.11 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 48 - HB3 ARG 49 far 5 100 5 - 4.7-8.1 Violated in 0 structures by 0.00 A. Peak 1262 from aliabs.peaks (2.08, 1.36, 30.11 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.6-4.2 3.7=100 HG2 PRO 118 + HB3 ARG 49 OK 48 71 75 90 2.8-8.2 1253/1.8=33, 1298/3.7=29...(15) HB2 PRO 129 - HB3 ARG 49 far 5 100 5 - 5.6-10.7 HB2 PRO 52 - HB3 ARG 49 far 0 63 0 - 6.9-8.4 HG2 GLU 122 - HB3 ARG 49 far 0 97 0 - 7.9-14.8 Violated in 0 structures by 0.00 A. Peak 1263 from aliabs.peaks (3.08, 1.36, 30.11 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.2-4.2 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 65 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 1266 from aliabs.peaks (4.27, 1.40, 26.78 ppm; 4.24 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.7-3.8 3.9=100 HA PRO 118 - HG LEU 132 poor 10 28 35 - 2.2-7.6 HA2 GLY 50 - HG2 ARG 49 far 0 93 0 - 5.8-6.7 HA LEU 95 - HG LEU 116 far 0 94 0 - 6.4-15.6 HA PRO 118 - HG2 ARG 49 far 0 60 0 - 7.1-10.4 HA ALA 135 - HG LEU 132 far 0 56 0 - 7.2-8.4 HA PRO 118 - HG LEU 116 far 0 54 0 - 7.7-9.8 HA3 GLY 78 - HG LEU 132 far 0 51 0 - 8.8-11.2 HA ARG 49 - HG LEU 132 far 0 57 0 - 9.4-13.0 HA ARG 140 - HG2 ARG 49 far 0 65 0 - 9.5-20.7 Violated in 0 structures by 0.00 A. Peak 1267 from aliabs.peaks (1.74, 1.40, 26.78 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 66 + HG LEU 116 OK 53 76 70 99 2.0-6.1 ~9393=40, 2.1/9865=38...(29) HB3 ARG 109 - HG LEU 132 far 0 42 0 - 5.4-10.6 HB2 ARG 49 - HG LEU 132 far 0 57 0 - 7.2-10.9 HG3 ARG 140 - HG LEU 132 far 0 57 0 - 7.4-9.1 HB3 ARG 35 - HG LEU 116 far 0 59 0 - 7.5-14.5 HG LEU 95 - HG LEU 116 far 0 80 0 - 8.1-13.3 HG3 ARG 140 - HG2 ARG 49 far 0 100 0 - 8.8-18.7 HB3 ARG 109 - HG LEU 116 far 0 78 0 - 9.3-12.3 HB2 GLU 81 - HG LEU 132 far 0 57 0 - 9.7-11.3 HB2 ARG 49 - HG LEU 116 far 0 96 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1268 from aliabs.peaks (1.36, 1.40, 26.78 ppm; 3.94 A): 1 out of 10 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 69 - HG LEU 116 poor 16 78 20 - 4.4-8.2 HB3 LEU 39 - HG LEU 116 far 13 89 15 - 5.1-10.1 HB2 ARG 109 - HG LEU 132 far 2 34 5 - 5.2-9.2 HB3 ARG 49 - HG LEU 132 far 0 57 0 - 7.6-10.6 HG LEU 132 - HG LEU 116 far 0 88 0 - 8.4-10.5 HB VAL 82 - HG LEU 132 far 0 31 0 - 8.4-10.0 HB3 ARG 49 - HG LEU 116 far 0 96 0 - 8.9-11.9 HB2 ARG 109 - HG LEU 116 far 0 64 0 - 9.4-12.3 HG LEU 132 - HG2 ARG 49 far 0 95 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1269 from aliabs.peaks (1.40, 1.40, 26.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 49 + HG2 ARG 49 OK 100 100 - 100 HG LEU 116 + HG LEU 116 OK 94 94 - 100 HG LEU 132 + HG LEU 132 OK 42 42 - 100 Peak 1270 from aliabs.peaks (1.61, 1.40, 26.78 ppm; 3.33 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 48 - HG2 ARG 49 far 5 100 5 - 2.7-6.5 HB2 LEU 79 - HG LEU 132 far 0 42 0 - 5.4-7.4 HB2 LEU 79 - HG LEU 116 far 0 78 0 - 7.3-10.5 HG3 LYS 34 - HG LEU 116 far 0 87 0 - 7.9-19.3 HG3 ARG 49 - HG LEU 116 far 0 96 0 - 8.1-12.3 HG3 ARG 49 - HG LEU 132 far 0 57 0 - 8.2-12.0 HD2 LYS 24 - HG LEU 116 far 0 87 0 - 8.2-17.8 HG LEU 108 - HG LEU 116 far 0 94 0 - 8.6-12.0 HB3 LEU 64 - HG LEU 116 far 0 87 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1271 from aliabs.peaks (2.08, 1.40, 26.78 ppm; 4.17 A): 2 out of 16 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 49 71 70 98 3.6-8.2 ~10983=37, ~11511=32...(24) HG2 PRO 118 - HG LEU 132 poor 8 34 25 - 3.3-9.1 HB2 PRO 129 - HG LEU 132 far 6 56 10 - 5.5-8.7 HB2 PRO 52 - HG2 ARG 49 far 0 63 0 - 6.3-9.0 HB2 GLU 131 - HG LEU 132 far 0 57 0 - 6.5-8.4 HD2 ARG 49 - HG LEU 132 far 0 57 0 - 6.6-11.6 HB2 PRO 129 - HG2 ARG 49 far 0 100 0 - 6.6-10.0 HB2 LEU 26 - HG LEU 116 far 0 96 0 - 6.9-11.5 HA ARG 35 - HG LEU 116 far 0 89 0 - 7.0-14.2 HG2 PRO 118 - HG LEU 116 far 0 64 0 - 7.3-10.8 HG2 GLU 122 - HG2 ARG 49 far 0 97 0 - 7.6-12.6 HG2 GLU 122 - HG LEU 132 far 0 52 0 - 7.6-15.4 HD2 ARG 49 - HG LEU 116 far 0 96 0 - 8.0-12.8 HG2 GLU 122 - HG LEU 116 far 0 91 0 - 9.0-12.4 HB3 GLN 25 - HG LEU 116 far 0 80 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 1272 from aliabs.peaks (3.08, 1.40, 26.78 ppm; 4.08 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 65 0 - 6.5-10.2 HA TYR 119 - HG LEU 132 far 0 31 0 - 6.8-11.4 HD3 ARG 49 - HG LEU 132 far 0 57 0 - 6.9-12.5 HD3 ARG 49 - HG LEU 116 far 0 96 0 - 7.5-11.6 HE3 LYS 34 - HG LEU 116 far 0 76 0 - 7.6-20.5 HA TYR 119 - HG LEU 116 far 0 59 0 - 7.7-9.5 HE2 LYS 34 - HG LEU 116 far 0 67 0 - 7.8-20.5 HB2 TYR 27 - HG LEU 116 far 0 78 0 - 8.4-16.7 HA2 GLY 78 - HG LEU 132 far 0 57 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 1275 from aliabs.peaks (4.27, 1.61, 26.78 ppm; 3.56 A): 4 out of 23 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.8-4.1 1243=87, 1242/1.8=69...(20) HA ARG 141 + HG2 ARG 141 OK 28 28 100 99 2.1-3.8 3.8=80, 2.9/7843=34...(22) HA SER 138 + HG2 ARG 141 OK 24 61 40 98 4.5-6.0 9717/2.8=56...(13) HA GLU 142 + HG2 ARG 141 OK 22 45 55 90 3.3-7.0 ~7854=26, ~7852=23...(21) HB THR 92 - HG LEU 108 poor 19 77 25 - 4.3-6.2 HA SER 138 - HG3 ARG 144 far 10 68 15 - 2.3-13.3 HA ARG 140 - HG3 ARG 144 poor 7 37 20 - 1.8-7.8 HA ARG 140 - HG2 ARG 144 poor 7 28 25 - 3.3-8.9 HA SER 138 - HG2 ARG 144 far 5 53 10 - 4.0-12.9 HA ARG 141 - HG3 ARG 144 far 3 32 10 - 3.0-10.2 HA GLU 142 - HG3 ARG 144 far 3 51 5 - 4.8-9.1 HA ARG 141 - HG2 ARG 144 far 2 24 10 - 2.5-9.1 HA GLU 142 - HG2 ARG 144 far 2 39 5 - 5.0-8.2 HA PRO 118 - HG3 ARG 49 far 0 60 0 - 5.5-10.5 HA ARG 140 - HG2 ARG 141 far 0 33 0 - 5.6-7.6 HA2 GLY 50 - HG3 ARG 49 far 0 93 0 - 6.6-7.4 HA LEU 95 - HG LEU 108 far 0 90 0 - 6.6-11.4 HA ALA 135 - HG3 ARG 144 far 0 66 0 - 7.0-17.4 HB THR 99 - HG LEU 108 far 0 92 0 - 7.9-12.6 HA ALA 135 - HG2 ARG 144 far 0 51 0 - 8.5-17.4 HA2 GLY 50 - HG3 ARG 144 far 0 58 0 - 9.4-24.3 HA ARG 140 - HG3 ARG 49 far 0 65 0 - 9.8-19.6 HA ALA 135 - HG2 ARG 141 far 0 59 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1276 from aliabs.peaks (1.74, 1.61, 26.78 ppm; 2.70 A): 3 out of 15 assignments used, quality = 0.99: * HB2 ARG 49 + HG3 ARG 49 OK 96 100 100 96 2.2-3.0 3.0=74, 3.0/1243=29...(14) HB3 ARG 144 + HG3 ARG 144 OK 61 62 100 99 2.2-2.4 3.0=76, 4896/1.8=28...(39) HB3 ARG 144 + HG2 ARG 144 OK 47 48 100 99 2.6-3.0 3.0=76, 4897/1.8=29...(39) HG LEU 95 - HG LEU 108 far 4 75 5 - 4.0-8.7 HB3 ARG 109 - HG LEU 108 far 4 73 5 - 3.6-7.9 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 4.8-10.3 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 5.5-9.9 HB3 ARG 109 - HG3 ARG 144 far 0 51 0 - 5.9-19.0 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 6.7-9.7 HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 6.7-8.9 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 7.0-11.6 HB3 ARG 109 - HG2 ARG 144 far 0 39 0 - 7.7-19.2 HG LEU 66 - HG LEU 108 far 0 71 0 - 8.1-13.0 HG3 ARG 140 - HG3 ARG 49 far 0 100 0 - 8.6-17.5 HB ILE 58 - HG LEU 108 far 0 88 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 1277 from aliabs.peaks (1.36, 1.61, 26.78 ppm; 3.86 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 69 - HG LEU 108 poor 15 73 20 - 4.4-8.2 HB2 ARG 109 - HG LEU 108 poor 12 60 20 - 3.9-8.1 HB VAL 82 - HG LEU 108 far 0 55 0 - 5.9-9.1 HB2 ARG 109 - HG3 ARG 144 far 0 41 0 - 6.3-19.3 HG2 LYS 86 - HG3 ARG 144 far 0 39 0 - 7.0-25.5 HD3 LYS 76 - HG LEU 108 far 0 91 0 - 7.6-12.7 QB ALA 60 - HG LEU 108 far 0 60 0 - 7.6-10.7 HB2 ARG 109 - HG2 ARG 144 far 0 31 0 - 8.0-19.6 HG2 LYS 86 - HG2 ARG 144 far 0 29 0 - 8.2-25.4 HG LEU 132 - HG3 ARG 49 far 0 95 0 - 8.2-12.0 HG2 LYS 86 - HG LEU 108 far 0 58 0 - 9.1-12.9 HG2 LYS 85 - HG LEU 108 far 0 50 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1278 from aliabs.peaks (1.40, 1.61, 26.78 ppm; 3.28 A): 1 out of 17 assignments used, quality = 1.00: * HG2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 69 - HG LEU 108 far 13 84 15 - 4.4-8.2 HB2 ARG 109 - HG LEU 108 far 4 90 5 - 3.9-8.1 HB VAL 82 - HG LEU 108 far 0 91 0 - 5.9-9.1 HD2 LYS 114 - HG3 ARG 144 far 0 35 0 - 6.1-19.5 HB2 ARG 109 - HG3 ARG 144 far 0 65 0 - 6.3-19.3 HD2 LYS 114 - HG2 ARG 144 far 0 27 0 - 6.9-20.4 HG2 LYS 86 - HG3 ARG 144 far 0 66 0 - 7.0-25.5 HG3 LYS 93 - HG LEU 108 far 0 75 0 - 7.7-13.0 HB2 ARG 109 - HG2 ARG 144 far 0 51 0 - 8.0-19.6 HG LEU 116 - HG3 ARG 49 far 0 99 0 - 8.1-12.3 HG2 LYS 86 - HG2 ARG 144 far 0 51 0 - 8.2-25.4 HG LEU 132 - HG3 ARG 49 far 0 85 0 - 8.2-12.0 HD2 LYS 114 - HG3 ARG 49 far 0 63 0 - 8.4-13.0 HG LEU 116 - HG LEU 108 far 0 90 0 - 8.6-12.0 HD2 LYS 114 - HG LEU 108 far 0 53 0 - 8.9-14.0 HG2 LYS 86 - HG LEU 108 far 0 90 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1279 from aliabs.peaks (1.61, 1.61, 26.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HG3 ARG 49 OK 100 100 - 100 HG LEU 108 + HG LEU 108 OK 90 90 - 100 HG3 ARG 144 + HG3 ARG 144 OK 68 68 - 100 HG2 ARG 141 + HG2 ARG 141 OK 58 58 - 100 HG2 ARG 144 + HG2 ARG 144 OK 47 47 - 100 Peak 1280 from aliabs.peaks (2.08, 1.61, 26.78 ppm; 4.19 A): 2 out of 11 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 + HG3 ARG 49 OK 59 71 85 98 1.9-7.8 ~10983=38, ~11511=32...(28) HB3 GLU 142 - HG2 ARG 141 poor 17 52 40 83 4.6-8.0 7859/7853=21...(20) HB3 GLU 142 - HG3 ARG 144 poor 10 58 45 37 3.1-9.2 7867/9753=14...(7) HB3 GLU 142 - HG2 ARG 144 poor 10 45 55 39 2.6-8.6 7867/9753=14...(7) HB2 PRO 129 - HG3 ARG 49 far 5 100 5 - 5.5-9.3 HG2 GLU 122 - HG3 ARG 49 far 0 97 0 - 6.8-12.4 HG3 PRO 98 - HG LEU 108 far 0 60 0 - 6.8-11.7 HB2 PRO 52 - HG3 ARG 49 far 0 63 0 - 7.4-9.6 HB3 GLN 62 - HG LEU 108 far 0 69 0 - 8.9-14.9 HB2 LEU 26 - HG LEU 108 far 0 92 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 1281 from aliabs.peaks (3.08, 1.61, 26.78 ppm; 4.09 A): 3 out of 11 assignments used, quality = 1.00: * HD3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 88 + HG LEU 108 OK 71 91 85 91 1.8-6.2 ~9266=25, ~10168=21...(17) HA ALA 105 + HG LEU 108 OK 54 55 100 98 1.7-4.6 9260/2.1=65, ~9218=31...(19) HE2 LYS 86 - HG3 ARG 144 far 9 58 15 - 4.3-23.3 HA TYR 119 - HG3 ARG 49 far 7 65 10 - 5.4-10.5 HE3 LYS 86 - HG3 ARG 144 far 6 57 10 - 3.6-23.3 HE2 LYS 86 - HG2 ARG 144 far 2 45 5 - 5.4-23.2 HE3 LYS 86 - HG2 ARG 144 far 2 44 5 - 4.9-23.1 HA ALA 105 - HG3 ARG 144 far 0 37 0 - 9.4-23.0 HE3 LYS 86 - HG LEU 108 far 0 81 0 - 9.6-13.9 HE2 LYS 86 - HG LEU 108 far 0 82 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1284 from aliabs.peaks (4.27, 2.08, 44.13 ppm; 5.41 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-5.0 5.2=100 HA PRO 118 + HD2 ARG 49 OK 41 60 70 98 5.5-8.7 ~11511=68, ~10984=61...(16) HA2 GLY 50 - HD2 ARG 49 far 9 93 10 - 6.7-8.5 HA ARG 140 - HD2 ARG 49 far 0 65 0 - 10.0-21.7 Violated in 0 structures by 0.00 A. Peak 1285 from aliabs.peaks (1.74, 2.08, 44.13 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-3.8 3.7=100 HG3 ARG 140 - HD2 ARG 49 far 0 100 0 - 8.5-18.2 Violated in 0 structures by 0.00 A. Peak 1286 from aliabs.peaks (1.36, 2.08, 44.13 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.6-4.2 3.7=100 HG LEU 132 - HD2 ARG 49 far 0 95 0 - 6.6-11.6 Violated in 0 structures by 0.00 A. Peak 1287 from aliabs.peaks (1.40, 2.08, 44.13 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 132 - HD2 ARG 49 far 0 85 0 - 6.6-11.6 HD2 LYS 114 - HD2 ARG 49 far 0 63 0 - 7.8-14.0 HG LEU 116 - HD2 ARG 49 far 0 99 0 - 8.0-12.8 Violated in 0 structures by 0.00 A. Peak 1288 from aliabs.peaks (1.61, 2.08, 44.13 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD2 ARG 49 far 5 100 5 - 2.9-9.0 Violated in 0 structures by 0.00 A. Peak 1289 from aliabs.peaks (2.08, 2.08, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 49 + HD2 ARG 49 OK 100 100 - 100 Peak 1290 from aliabs.peaks (3.08, 2.08, 44.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HD2 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 119 - HD2 ARG 49 far 7 65 10 - 4.3-8.7 Violated in 0 structures by 0.00 A. Peak 1293 from aliabs.peaks (4.27, 3.08, 44.13 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.5-5.2 1245=100, 1242/3.0=88...(23) HA PRO 118 + HD3 ARG 49 OK 27 60 45 99 5.7-8.2 2.3/11511=80...(15) HA2 GLY 50 - HD3 ARG 49 far 0 93 0 - 6.7-8.7 HA ARG 140 - HD3 ARG 49 far 0 65 0 - 8.2-22.0 Violated in 1 structures by 0.00 A. Peak 1294 from aliabs.peaks (1.74, 3.08, 44.13 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.8-3.7 3.7=100 HG3 ARG 140 - HD3 ARG 49 far 0 100 0 - 6.8-19.2 Violated in 0 structures by 0.00 A. Peak 1295 from aliabs.peaks (1.36, 3.08, 44.13 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-4.2 3.7=100 HG LEU 132 - HD3 ARG 49 far 0 95 0 - 6.9-12.5 Violated in 0 structures by 0.00 A. Peak 1296 from aliabs.peaks (1.40, 3.08, 44.13 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 132 - HD3 ARG 49 far 0 85 0 - 6.9-12.5 HG LEU 116 - HD3 ARG 49 far 0 99 0 - 7.5-11.6 HD2 LYS 114 - HD3 ARG 49 far 0 63 0 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 1297 from aliabs.peaks (1.61, 3.08, 44.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HD3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 - HD3 ARG 49 far 10 100 10 - 2.5-8.7 Violated in 0 structures by 0.00 A. Peak 1298 from aliabs.peaks (2.08, 3.08, 44.13 ppm; 3.53 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 49 + HD3 ARG 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HD3 ARG 49 OK 58 71 85 96 2.6-5.9 1.8/10983=45...(30) HB2 PRO 129 - HD3 ARG 49 far 5 100 5 - 4.9-8.6 HG2 GLU 122 - HD3 ARG 49 far 0 97 0 - 5.4-11.2 HB2 PRO 52 - HD3 ARG 49 far 0 63 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 1299 from aliabs.peaks (3.08, 3.08, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 49 + HD3 ARG 49 OK 100 100 - 100 Peak 1302 from aliabs.peaks (4.25, 4.25, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 50 + HA2 GLY 50 OK 100 100 - 100 Peak 1303 from aliabs.peaks (3.82, 4.25, 44.44 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 50 + HA2 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 47 - HA2 GLY 50 far 9 90 10 - 3.6-7.0 HA GLN 133 - HA2 GLY 50 far 0 83 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 1306 from aliabs.peaks (4.25, 3.82, 44.44 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HA2 GLY 50 + HA3 GLY 50 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 49 + HA3 GLY 50 OK 20 93 25 88 4.4-5.1 8200/3.6=26, 6473/2.9=25...(12) HA ARG 141 - HA3 GLY 50 far 0 90 0 - 9.0-21.7 HA GLU 142 - HA3 GLY 50 far 0 100 0 - 9.8-26.2 Violated in 0 structures by 0.00 A. Peak 1307 from aliabs.peaks (3.82, 3.82, 44.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 50 + HA3 GLY 50 OK 100 100 - 100 Peak 1310 from aliabs.peaks (4.72, 4.72, 56.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 51 + HA THR 51 OK 100 100 - 100 Peak 1311 from aliabs.peaks (4.36, 4.72, 56.39 ppm; 5.91 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 51 + HA THR 51 OK 100 100 100 100 2.2-2.4 3.0=100 HA ARG 144 - HA THR 51 far 0 98 0 - 10.0-24.7 Violated in 0 structures by 0.00 A. Peak 1312 from aliabs.peaks (0.97, 4.72, 56.39 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HA THR 51 OK 100 100 100 100 3.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1314 from aliabs.peaks (4.72, 4.36, 69.71 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.2-2.4 3.0=100 HA TYR 117 - HB THR 51 poor 16 65 40 62 6.1-10.0 ~10462=27, 1318/2.1=24...(5) HA LEU 116 - HB THR 51 far 0 100 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1315 from aliabs.peaks (4.36, 4.36, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 51 + HB THR 51 OK 100 100 - 100 Peak 1316 from aliabs.peaks (0.97, 4.36, 69.71 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + HB THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1318 from aliabs.peaks (4.72, 0.97, 18.95 ppm; 5.90 A): 3 out of 3 assignments used, quality = 1.00: * HA THR 51 + QG2 THR 51 OK 100 100 100 100 3.0-3.2 3.2=100 HA TYR 117 + QG2 THR 51 OK 54 65 100 83 3.6-7.0 3.0/10462=38...(8) HA LEU 116 + QG2 THR 51 OK 33 100 100 33 4.7-7.1 4760/10648=11...(6) Violated in 0 structures by 0.00 A. Peak 1319 from aliabs.peaks (4.36, 0.97, 18.95 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 51 + QG2 THR 51 OK 100 100 100 100 2.1-2.1 2.1=100 HA TYR 70 - QG2 THR 51 far 0 95 0 - 9.8-12.0 HA ILE 56 - QG2 THR 51 far 0 90 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1320 from aliabs.peaks (0.97, 0.97, 18.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 51 + QG2 THR 51 OK 100 100 - 100 Peak 1321 from aliabs.peaks (4.72, 3.27, 50.40 ppm; 5.90 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 51 + HD2 PRO 52 OK 100 100 100 100 2.1-3.1 3.8=100 HA TYR 117 - HD2 PRO 52 far 0 65 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1323 from aliabs.peaks (4.72, 3.54, 50.40 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 51 + HD3 PRO 52 OK 100 100 100 100 2.0-3.2 3.8=100 HA LEU 116 - HD3 PRO 52 far 0 100 0 - 9.2-12.4 HA TYR 117 - HD3 PRO 52 far 0 65 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1325 from aliabs.peaks (4.10, 3.27, 50.40 ppm; 5.33 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 53 + HD2 PRO 52 OK 70 76 95 97 5.9-7.0 1357/3.0=40...(14) HD3 PRO 118 - HD2 PRO 52 far 0 93 0 - 9.2-12.4 HA ARG 145 - HD2 PRO 52 far 0 76 0 - 9.6-28.7 Violated in 0 structures by 0.00 A. Peak 1326 from aliabs.peaks (2.05, 3.27, 50.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 63 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 1327 from aliabs.peaks (1.94, 3.27, 50.40 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 * HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD2 PRO 52 far 0 97 0 - 9.2-17.6 Violated in 0 structures by 0.00 A. Peak 1328 from aliabs.peaks (1.94, 3.27, 50.40 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD2 PRO 52 far 0 97 0 - 9.2-17.6 Violated in 0 structures by 0.00 A. Peak 1329 from aliabs.peaks (2.00, 3.27, 50.40 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 113 - HD2 PRO 52 far 0 100 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 1330 from aliabs.peaks (3.27, 3.27, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD2 PRO 52 OK 100 100 - 100 Peak 1331 from aliabs.peaks (3.54, 3.27, 50.40 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1333 from aliabs.peaks (4.10, 3.54, 50.40 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 53 + HD3 PRO 52 OK 43 76 60 95 5.9-6.7 1357/3.0=38, 1365/2.3=31...(14) HA ARG 145 - HD3 PRO 52 far 0 76 0 - 9.0-29.5 HD3 PRO 118 - HD3 PRO 52 far 0 93 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 1334 from aliabs.peaks (2.05, 3.54, 50.40 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 63 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 1335 from aliabs.peaks (1.94, 3.54, 50.40 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 * HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD3 PRO 52 far 0 97 0 - 8.9-18.0 HB ILE 136 - HD3 PRO 52 far 0 100 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1336 from aliabs.peaks (1.94, 3.54, 50.40 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 ARG 140 - HD3 PRO 52 far 0 97 0 - 8.9-18.0 HB ILE 136 - HD3 PRO 52 far 0 100 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1337 from aliabs.peaks (2.00, 3.54, 50.40 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 113 - HD3 PRO 52 far 0 100 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 1338 from aliabs.peaks (3.27, 3.54, 50.40 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HD3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1339 from aliabs.peaks (3.54, 3.54, 50.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HD3 PRO 52 OK 100 100 - 100 Peak 1341 from aliabs.peaks (4.10, 4.10, 62.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 52 + HA PRO 52 OK 100 100 - 100 Peak 1342 from aliabs.peaks (2.05, 4.10, 62.20 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HA PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 ARG 49 - HA PRO 52 far 0 63 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 1343 from aliabs.peaks (1.94, 4.10, 62.20 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1344 from aliabs.peaks (1.94, 4.10, 62.20 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HA PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1345 from aliabs.peaks (2.00, 4.10, 62.20 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 QE MET 113 - HA PRO 52 far 0 100 0 - 7.7-12.0 Violated in 0 structures by 0.00 A. Peak 1346 from aliabs.peaks (3.27, 4.10, 62.20 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HA PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1347 from aliabs.peaks (3.54, 4.10, 62.20 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.6-4.1 3.6=100 HB2 PHE 45 - HA PRO 52 far 0 93 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 1349 from aliabs.peaks (4.10, 2.05, 32.05 ppm; 4.12 A): 3 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 33 + HB2 PRO 33 OK 63 63 100 100 3.0-3.9 3.0=100 HA VAL 53 + HB2 PRO 52 OK 48 76 65 97 5.5-5.9 1357/1.8=37...(25) HA LYS 34 - HB2 PRO 33 poor 15 33 45 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 1350 from aliabs.peaks (2.05, 2.05, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 52 + HB2 PRO 52 OK 100 100 - 100 HB2 PRO 33 + HB2 PRO 33 OK 56 56 - 100 Peak 1351 from aliabs.peaks (1.94, 2.05, 32.05 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 38 0 - 5.8-7.6 QE MET 68 - HB2 PRO 33 far 0 45 0 - 6.8-13.3 Violated in 0 structures by 0.00 A. Peak 1352 from aliabs.peaks (1.94, 2.05, 32.05 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HB3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 34 - HB2 PRO 33 far 0 40 0 - 5.8-7.6 QE MET 68 - HB2 PRO 33 far 0 43 0 - 6.8-13.3 Violated in 0 structures by 0.00 A. Peak 1353 from aliabs.peaks (2.00, 2.05, 32.05 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 PRO 33 poor 8 38 20 - 4.3-10.0 HB3 GLU 37 - HB2 PRO 33 far 4 42 10 - 5.1-11.4 QE MET 113 - HB2 PRO 52 far 0 100 0 - 9.1-13.7 HB VAL 63 - HB2 PRO 33 far 0 66 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 1354 from aliabs.peaks (3.27, 2.05, 32.05 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1355 from aliabs.peaks (3.54, 2.05, 32.05 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PHE 45 - HB2 PRO 52 far 0 93 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1357 from aliabs.peaks (4.10, 1.94, 32.05 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.7-2.7 2.3=100 HA VAL 53 + HB3 PRO 52 OK 67 76 100 88 4.1-4.7 1349/1.8=16, 1365/2.3=16...(24) HA THR 99 - HB3 PRO 98 far 4 76 5 - 5.1-6.3 HA GLU 90 - HB3 PRO 98 far 0 48 0 - 7.0-14.5 Violated in 0 structures by 0.00 A. Peak 1358 from aliabs.peaks (2.05, 1.94, 32.05 ppm; 3.02 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 80 80 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB3 PRO 98 far 12 78 15 - 3.3-8.9 HD2 ARG 49 - HB3 PRO 52 far 0 63 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 1359 from aliabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 70 70 - 100 Peak 1360 from aliabs.peaks (1.94, 1.94, 32.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 52 + HB3 PRO 52 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 71 71 - 100 Reference assignment not found: HG2 PRO 52 - HB3 PRO 52 Peak 1361 from aliabs.peaks (2.00, 1.94, 32.05 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 59 - HB3 PRO 98 poor 7 77 45 21 4.0-8.3 1634/2.3=8, 8327/8326=3...(8) QE MET 11 - HB3 PRO 98 lone 1 79 35 3 3.2-12.4 10591/8323=2 HB VAL 63 - HB3 PRO 98 far 0 79 0 - 8.6-12.0 HB3 GLU 90 - HB3 PRO 98 far 0 79 0 - 8.8-16.6 QE MET 113 - HB3 PRO 52 far 0 100 0 - 9.5-13.8 HB2 GLU 90 - HB3 PRO 98 far 0 65 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 1362 from aliabs.peaks (3.27, 1.94, 32.05 ppm; 6.65 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 52 + HB3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 TRP 17 - HB3 PRO 98 far 5 48 10 - 7.9-17.5 HD2 ARG 89 - HB3 PRO 98 far 0 63 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 1363 from aliabs.peaks (3.54, 1.94, 32.05 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 52 + HB3 PRO 52 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PHE 45 - HB3 PRO 52 far 0 93 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1365 from aliabs.peaks (4.10, 1.94, 27.30 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA PRO 52 + HG2 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HA VAL 53 + HG2 PRO 52 OK 73 76 100 97 4.8-6.8 9845/1.8=56, 1357/2.3=42...(9) HA LEU 132 + HG13 ILE 83 OK 27 30 100 91 6.1-8.3 10010/2.1=74...(6) HA THR 99 - HG3 PRO 12 poor 15 73 20 - 6.9-19.2 HA THR 99 - HG2 PRO 12 far 9 88 10 - 7.5-17.4 HB THR 110 - HG13 ILE 83 lone 5 53 90 9 7.0-8.4 4.6/7329=3, ~10015=2 HA ARG 145 - HG13 ILE 83 far 3 34 10 - 7.2-18.6 HD3 PRO 118 - HG13 ILE 83 far 0 46 0 - 8.7-13.3 HA GLU 90 - HG2 PRO 12 far 0 57 0 - 9.5-24.8 Violated in 0 structures by 0.00 A. Peak 1366 from aliabs.peaks (2.05, 1.94, 27.30 ppm; 3.52 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 - HG3 PRO 12 poor 19 77 25 - 1.5-16.3 HG2 PRO 98 - HG3 PRO 12 poor 15 73 20 - 3.1-15.8 HG3 PRO 98 - HG2 PRO 12 far 14 91 15 - 2.5-15.2 HB3 GLN 62 - HG3 PRO 12 far 11 74 15 - 2.5-15.3 HB3 GLN 62 - HG2 PRO 12 far 9 89 10 - 3.2-13.6 HG2 PRO 98 - HG2 PRO 12 far 9 88 10 - 4.2-14.6 HA ARG 35 - HG3 PRO 12 far 0 64 0 - 8.9-28.2 HD2 ARG 49 - HG2 PRO 52 far 0 63 0 - 9.0-11.9 HB2 LEU 26 - HG3 PRO 12 far 0 43 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 1367 from aliabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 86 86 - 100 HG3 PRO 12 + HG3 PRO 12 OK 67 67 - 100 HG13 ILE 83 + HG13 ILE 83 OK 51 51 - 100 Reference assignment not found: HB3 PRO 52 - HG2 PRO 52 Peak 1368 from aliabs.peaks (1.94, 1.94, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 52 + HG2 PRO 52 OK 100 100 - 100 HG2 PRO 12 + HG2 PRO 12 OK 87 87 - 100 HG3 PRO 12 + HG3 PRO 12 OK 65 65 - 100 HG13 ILE 83 + HG13 ILE 83 OK 50 50 - 100 Peak 1369 from aliabs.peaks (2.00, 1.94, 27.30 ppm; 2.63 A): 3 out of 15 assignments used, quality = 1.00: * HG3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 + HG2 PRO 12 OK 77 91 95 90 1.8-5.1 11046/2.3=28...(21) QE MET 11 + HG3 PRO 12 OK 60 76 90 89 2.3-4.5 11046/2.3=28...(21) QE MET 113 - HG13 ILE 83 poor 19 53 35 - 3.0-7.2 HB VAL 63 - HG2 PRO 12 far 5 91 5 - 4.1-14.3 HB VAL 63 - HG3 PRO 12 far 4 76 5 - 2.5-15.7 QE MET 59 - HG3 PRO 12 far 4 74 5 - 3.1-14.7 QE MET 59 - HG2 PRO 12 far 0 89 0 - 4.2-13.9 HB ILE 56 - HG3 PRO 12 far 0 68 0 - 4.7-17.6 HB ILE 56 - HG2 PRO 12 far 0 83 0 - 6.5-17.9 HB2 GLN 111 - HG3 PRO 12 far 0 75 0 - 7.2-20.4 QE MET 59 - HG13 ILE 83 far 0 51 0 - 8.3-11.1 HB2 GLN 111 - HG13 ILE 83 far 0 52 0 - 8.5-11.4 HB2 GLN 111 - HG2 PRO 12 far 0 90 0 - 8.6-20.4 QE MET 113 - HG2 PRO 52 far 0 100 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 1370 from aliabs.peaks (3.27, 1.94, 27.30 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 TYR 112 - HG13 ILE 83 poor 16 47 35 - 5.3-8.7 HB3 TRP 17 - HG2 PRO 12 far 6 57 10 - 5.5-12.7 HB3 TRP 17 - HG3 PRO 12 far 2 45 5 - 4.9-12.1 HD2 ARG 89 - HG13 ILE 83 far 0 41 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 1371 from aliabs.peaks (3.54, 1.94, 27.30 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1373 from aliabs.peaks (4.10, 2.00, 27.30 ppm; 4.54 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 52 + HG3 PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 HB THR 110 + HB2 GLN 111 OK 97 97 100 100 4.5-5.8 2.1/9288=54, 9284/3.0=54...(21) HA VAL 53 + HG3 PRO 52 OK 64 76 95 89 4.7-6.2 1357/2.3=38, 1365/1.8=27...(10) HA VAL 53 - HB2 GLN 111 far 0 72 0 - 8.1-11.5 HA ARG 145 - HB2 GLN 111 far 0 72 0 - 8.6-20.6 HA ARG 145 - HG3 PRO 52 far 0 76 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 1374 from aliabs.peaks (2.05, 2.00, 27.30 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 - HB2 GLN 111 far 0 98 0 - 8.2-13.8 HG2 PRO 98 - HB2 GLN 111 far 0 95 0 - 8.7-13.9 HD2 ARG 49 - HG3 PRO 52 far 0 63 0 - 8.9-12.2 HB2 LEU 26 - HB2 GLN 111 far 0 61 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 1375 from aliabs.peaks (1.94, 2.00, 27.30 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 67 0 - 6.3-10.7 HG3 PRO 12 - HB2 GLN 111 far 0 89 0 - 7.2-20.4 HB3 MET 11 - HB2 GLN 111 far 0 61 0 - 8.4-22.2 HG13 ILE 83 - HB2 GLN 111 far 0 96 0 - 8.5-11.4 HG2 PRO 12 - HB2 GLN 111 far 0 93 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 1376 from aliabs.peaks (1.94, 2.00, 27.30 ppm; 2.65 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 59 - HB2 GLN 111 far 0 64 0 - 6.3-10.7 HG3 PRO 12 - HB2 GLN 111 far 0 88 0 - 7.2-20.4 HB3 MET 11 - HB2 GLN 111 far 0 64 0 - 8.4-22.2 HG13 ILE 83 - HB2 GLN 111 far 0 95 0 - 8.5-11.4 HG2 PRO 12 - HB2 GLN 111 far 0 94 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 1377 from aliabs.peaks (2.00, 2.00, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 52 + HG3 PRO 52 OK 100 100 - 100 HB2 GLN 111 + HB2 GLN 111 OK 97 97 - 100 Peak 1378 from aliabs.peaks (3.27, 2.00, 27.30 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TYR 112 + HB2 GLN 111 OK 42 91 80 58 3.9-7.1 7366/4.6=48, 7379/7388=19 Violated in 0 structures by 0.00 A. Peak 1379 from aliabs.peaks (3.54, 2.00, 27.30 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1382 from aliabs.peaks (4.08, 4.08, 62.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 53 + HA VAL 53 OK 100 100 - 100 Peak 1383 from aliabs.peaks (2.13, 4.08, 62.29 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HA VAL 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 111 - HA VAL 53 far 0 100 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 1384 from aliabs.peaks (0.94, 4.08, 62.29 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + HA VAL 53 OK 100 100 100 100 2.0-2.9 3.2=100 QG2 VAL 63 - HA VAL 53 far 0 87 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 1385 from aliabs.peaks (1.03, 4.08, 62.29 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 1.9-3.2 3.2=100 HG3 LYS 114 - HA VAL 53 far 10 68 15 - 4.4-9.0 QG2 THR 110 - HA VAL 53 far 0 90 0 - 6.3-9.5 QD2 LEU 116 - HA VAL 53 far 0 99 0 - 6.8-9.6 QD1 LEU 116 - HA VAL 53 far 0 78 0 - 8.2-10.6 QD2 LEU 69 - HA VAL 53 far 0 99 0 - 8.3-13.7 HB2 LEU 116 - HA VAL 53 far 0 65 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1387 from aliabs.peaks (4.08, 2.13, 30.41 ppm; 5.77 A): 2 out of 7 assignments used, quality = 1.00: * HA VAL 53 + HB VAL 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 73 76 100 96 4.2-5.7 1397/2.1=40, 1383=32...(15) HA LEU 132 - HB VAL 73 far 0 74 0 - 8.5-10.7 HA GLU 90 - HB VAL 73 far 0 74 0 - 9.3-12.2 HB THR 110 - HB VAL 53 far 0 65 0 - 9.4-13.7 HA LYS 24 - HB VAL 53 far 0 63 0 - 9.6-18.8 HD3 PRO 118 - HB VAL 73 far 0 70 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1388 from aliabs.peaks (2.13, 2.13, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 53 + HB VAL 53 OK 100 100 - 100 HB VAL 73 + HB VAL 73 OK 70 70 - 100 Peak 1389 from aliabs.peaks (0.94, 2.13, 30.41 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 91 + HB VAL 73 OK 70 70 100 100 2.6-4.7 10639/3.0=43...(38) HB2 LEU 108 - HB VAL 73 far 4 71 5 - 5.0-10.3 QG2 VAL 63 - HB VAL 53 far 0 87 0 - 7.7-11.9 QG1 VAL 63 - HB VAL 53 far 0 100 0 - 8.3-13.0 QD2 LEU 29 - HB VAL 73 far 0 65 0 - 8.5-14.0 HB2 LEU 64 - HB VAL 53 far 0 87 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1390 from aliabs.peaks (1.03, 2.13, 30.41 ppm; 4.00 A): 2 out of 13 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HB VAL 73 OK 21 71 30 100 3.9-7.4 2.1/9931=40, ~9936=34...(29) QD1 LEU 116 - HB VAL 73 poor 13 51 25 - 4.8-7.3 HG3 LYS 114 - HB VAL 53 far 3 68 5 - 4.0-9.2 QD2 LEU 116 - HB VAL 53 far 0 99 0 - 5.6-8.3 QG2 THR 110 - HB VAL 53 far 0 90 0 - 6.2-9.5 HB2 LEU 116 - HB VAL 73 far 0 41 0 - 6.3-9.9 QD2 LEU 116 - HB VAL 73 far 0 72 0 - 6.5-9.7 QD1 LEU 116 - HB VAL 53 far 0 78 0 - 6.7-9.5 QD2 LEU 69 - HB VAL 53 far 0 99 0 - 7.6-11.9 HB2 LEU 116 - HB VAL 53 far 0 65 0 - 8.4-11.4 HG2 ARG 35 - HB VAL 73 far 0 39 0 - 9.1-19.1 HG12 ILE 136 - HB VAL 73 far 0 43 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1392 from aliabs.peaks (4.08, 0.94, 22.18 ppm; 3.46 A): 3 out of 12 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.0-2.9 3.2=100 HA PRO 52 + QG1 VAL 53 OK 39 76 60 86 2.9-5.4 3.6/1391=38, 1397/2.1=30...(17) HA GLN 25 + QG1 VAL 63 OK 30 37 85 96 2.1-6.3 ~9829=29, ~9830=28...(26) HA LYS 24 - QG1 VAL 63 poor 7 29 25 - 3.6-9.7 HA LEU 26 - QG1 VAL 63 far 4 44 10 - 4.3-8.0 HA LYS 24 - QG1 VAL 53 far 0 63 0 - 6.2-15.9 HB THR 110 - QG1 VAL 53 far 0 65 0 - 6.9-11.2 HD3 PRO 118 - QG1 VAL 53 far 0 98 0 - 7.0-11.5 HD3 PRO 33 - QG1 VAL 63 far 0 49 0 - 7.9-16.3 HD2 PRO 33 - QG1 VAL 63 far 0 31 0 - 8.7-16.1 HA LYS 34 - QG1 VAL 63 far 0 56 0 - 9.0-15.6 HA GLN 25 - QG1 VAL 53 far 0 76 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 1393 from aliabs.peaks (2.13, 0.94, 22.18 ppm; 3.35 A): 2 out of 13 assignments used, quality = 1.00: * HB VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 25 + QG1 VAL 63 OK 23 28 85 98 1.6-8.2 9867/2.1=61, ~9830=40...(26) HB3 LYS 36 - QG1 VAL 63 far 0 29 0 - 5.2-14.4 HG LEU 29 - QG1 VAL 63 far 0 31 0 - 5.9-8.6 HG2 GLN 111 - QG1 VAL 53 far 0 100 0 - 6.2-9.9 HG2 PRO 118 - QG1 VAL 53 far 0 78 0 - 7.2-12.7 HG3 PRO 118 - QG1 VAL 53 far 0 92 0 - 7.4-13.1 HG2 GLN 111 - QG1 VAL 63 far 0 58 0 - 7.4-11.0 HB3 GLN 25 - QG1 VAL 53 far 0 60 0 - 8.3-16.1 HB VAL 53 - QG1 VAL 63 far 0 58 0 - 8.3-13.0 HG2 PRO 33 - QG1 VAL 63 far 0 26 0 - 9.6-17.2 HB2 GLN 133 - QG1 VAL 53 far 0 95 0 - 9.6-15.8 HB3 LYS 36 - QG1 VAL 53 far 0 63 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1394 from aliabs.peaks (0.94, 0.94, 22.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 53 + QG1 VAL 53 OK 100 100 - 100 QG1 VAL 63 + QG1 VAL 63 OK 57 57 - 100 Peak 1395 from aliabs.peaks (1.03, 0.94, 22.18 ppm; 2.86 A): 1 out of 15 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 116 - QG1 VAL 53 far 15 99 15 - 3.9-6.5 HG3 LYS 114 - QG1 VAL 53 poor 11 68 30 54 3.6-7.4 1.8/10010=13...(13) QG2 THR 110 - QG1 VAL 53 far 5 90 5 - 4.2-8.1 HG2 ARG 35 - QG1 VAL 63 far 0 29 0 - 4.6-14.0 QD2 LEU 69 - QG1 VAL 53 far 0 99 0 - 5.3-9.7 QD1 LEU 116 - QG1 VAL 53 far 0 78 0 - 5.3-7.5 QD2 LEU 69 - QG1 VAL 63 far 0 55 0 - 6.2-9.3 HB2 LEU 116 - QG1 VAL 53 far 0 65 0 - 6.2-8.9 QG2 VAL 53 - QG1 VAL 63 far 0 58 0 - 6.8-11.5 QD2 LEU 116 - QG1 VAL 63 far 0 56 0 - 7.0-10.2 QD1 LEU 116 - QG1 VAL 63 far 0 38 0 - 7.1-9.9 HG12 ILE 136 - QG1 VAL 53 far 0 68 0 - 7.3-14.0 QG2 THR 110 - QG1 VAL 63 far 0 47 0 - 8.6-11.7 HG2 ARG 35 - QG1 VAL 53 far 0 63 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 1397 from aliabs.peaks (4.08, 1.03, 20.95 ppm; 3.49 A): 3 out of 12 assignments used, quality = 1.00: * HA VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-3.2 3.2=100 HA PRO 52 + QG2 VAL 53 OK 67 76 100 88 2.9-4.9 3.6/1396=45, 1385=26...(20) HB THR 110 + QG2 THR 110 OK 41 41 100 100 2.1-2.1 2.1=100 HA VAL 53 - QG2 THR 110 far 0 73 0 - 6.3-9.5 HD3 PRO 118 - QG2 VAL 53 far 0 98 0 - 7.4-11.1 HA LYS 24 - QG2 VAL 53 far 0 63 0 - 8.1-15.6 HA PRO 52 - QG2 THR 110 far 0 48 0 - 8.1-11.0 HD3 PRO 118 - QG2 THR 110 far 0 69 0 - 8.4-11.2 HB THR 110 - QG2 VAL 53 far 0 65 0 - 8.6-12.3 HA LEU 26 - QG2 VAL 53 far 0 87 0 - 9.2-13.6 HA GLN 25 - QG2 VAL 53 far 0 76 0 - 9.5-15.2 HA LEU 132 - QG2 THR 110 far 0 73 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1398 from aliabs.peaks (2.13, 1.03, 20.95 ppm; 3.36 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 111 + QG2 THR 110 OK 56 73 85 90 2.4-5.0 9284/2.1=27, 3.5/9294=24...(20) HB VAL 53 - QG2 THR 110 far 0 73 0 - 6.2-9.5 HG2 GLN 111 - QG2 VAL 53 far 0 100 0 - 7.1-10.0 HG3 PRO 118 - QG2 VAL 53 far 0 92 0 - 7.1-11.5 HG2 PRO 118 - QG2 VAL 53 far 0 78 0 - 7.3-11.5 HB2 GLN 133 - QG2 THR 110 far 0 64 0 - 7.7-11.3 HB3 GLN 25 - QG2 VAL 53 far 0 60 0 - 7.9-15.8 HB3 LYS 36 - QG2 VAL 53 far 0 63 0 - 8.5-12.9 HB3 GLN 133 - QG2 THR 110 far 0 63 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1399 from aliabs.peaks (0.94, 1.03, 20.95 ppm; 2.74 A): 1 out of 14 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 53 - QG2 THR 110 far 4 73 5 - 4.2-8.1 QG2 VAL 63 - QG2 VAL 53 far 0 87 0 - 6.4-11.0 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 6.8-11.5 HB2 LEU 108 - QG2 THR 110 far 0 70 0 - 7.1-7.9 HB2 LEU 64 - QG2 THR 110 far 0 57 0 - 7.5-9.3 QD2 LEU 29 - QG2 VAL 53 far 0 95 0 - 8.1-12.3 QG2 VAL 63 - QG2 THR 110 far 0 57 0 - 8.1-11.3 HB2 LEU 64 - QG2 VAL 53 far 0 87 0 - 8.3-11.4 QG2 ILE 91 - QG2 THR 110 far 0 69 0 - 8.4-11.0 QG1 VAL 63 - QG2 THR 110 far 0 72 0 - 8.6-11.7 HG3 ARG 35 - QG2 VAL 53 far 0 65 0 - 9.0-14.5 HB2 LEU 108 - QG2 VAL 53 far 0 99 0 - 9.6-12.4 QG2 ILE 91 - QG2 VAL 53 far 0 98 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1400 from aliabs.peaks (1.03, 1.03, 20.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 53 + QG2 VAL 53 OK 100 100 - 100 QG2 THR 110 + QG2 THR 110 OK 60 60 - 100 Peak 1401 from aliabs.peaks (4.71, 4.71, 54.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HA ARG 55 OK 100 100 - 100 HA LEU 116 + HA LEU 116 OK 75 75 - 100 Peak 1402 from aliabs.peaks (1.78, 4.71, 54.66 ppm; 3.77 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 66 - HA LEU 116 far 3 59 5 - 4.8-8.3 HG LEU 66 - HA ARG 55 far 0 78 0 - 6.2-11.0 HG LEU 39 - HA LEU 116 far 0 78 0 - 7.3-11.2 HG LEU 39 - HA ARG 55 far 0 97 0 - 7.4-14.0 HB2 ARG 124 - HA LEU 116 far 0 44 0 - 7.4-11.9 HG2 PRO 57 - HA LEU 116 far 0 68 0 - 7.5-12.1 HB3 ARG 35 - HA ARG 55 far 0 92 0 - 8.0-16.6 HG2 PRO 57 - HA ARG 55 far 0 89 0 - 8.1-8.9 HB2 PRO 12 - HA ARG 55 far 0 73 0 - 8.1-21.7 HD2 LYS 34 - HA LEU 116 far 0 77 0 - 8.2-19.8 HD3 LYS 34 - HA LEU 116 far 0 67 0 - 8.7-20.8 HB3 ARG 35 - HA LEU 116 far 0 72 0 - 8.9-16.1 Violated in 0 structures by 0.00 A. Peak 1403 from aliabs.peaks (1.56, 4.71, 54.66 ppm; 5.15 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 LEU 66 + HA LEU 116 OK 40 59 70 97 4.9-8.2 11090/3.9=68, ~10294=40...(13) HG3 ARG 124 - HA LEU 116 far 0 55 0 - 6.7-12.8 HB3 LEU 79 - HA LEU 116 far 0 78 0 - 7.7-10.9 HG3 LYS 36 - HA ARG 55 far 0 73 0 - 8.0-19.9 HB2 LEU 66 - HA ARG 55 far 0 78 0 - 8.2-13.2 HG2 ARG 145 - HA ARG 55 far 0 99 0 - 9.7-30.7 HB2 LEU 126 - HA LEU 116 far 0 79 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 1404 from aliabs.peaks (1.56, 4.71, 54.66 ppm; 5.15 A): 3 out of 10 assignments used, quality = 1.00: * HG3 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 LEU 66 + HA LEU 116 OK 37 55 70 96 4.9-8.2 11090/3.9=66, ~10294=40...(13) HG3 ARG 124 - HA LEU 116 far 0 50 0 - 6.7-12.8 HB2 GLU 122 - HA LEU 116 far 0 46 0 - 7.0-10.4 HB3 LEU 79 - HA LEU 116 far 0 80 0 - 7.7-10.9 HG3 LYS 36 - HA ARG 55 far 0 68 0 - 8.0-19.9 HB2 LEU 66 - HA ARG 55 far 0 73 0 - 8.2-13.2 HG2 ARG 145 - HA ARG 55 far 0 98 0 - 9.7-30.7 HB2 LEU 126 - HA LEU 116 far 0 77 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 1408 from aliabs.peaks (4.71, 1.78, 32.59 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1409 from aliabs.peaks (1.78, 1.78, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 55 + HB3 ARG 55 OK 100 100 - 100 Peak 1410 from aliabs.peaks (1.56, 1.78, 32.59 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 36 - HB3 ARG 55 far 0 73 0 - 8.3-20.9 HG2 ARG 145 - HB3 ARG 55 far 0 99 0 - 9.1-32.2 HB2 LEU 66 - HB3 ARG 55 far 0 78 0 - 9.5-13.8 HG3 ARG 145 - HB3 ARG 55 far 0 99 0 - 9.6-31.4 Violated in 0 structures by 0.00 A. Peak 1411 from aliabs.peaks (1.56, 1.78, 32.59 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 36 - HB3 ARG 55 far 0 68 0 - 8.3-20.9 HG2 ARG 145 - HB3 ARG 55 far 0 98 0 - 9.1-32.2 HB2 LEU 66 - HB3 ARG 55 far 0 73 0 - 9.5-13.8 HG3 ARG 145 - HB3 ARG 55 far 0 98 0 - 9.6-31.4 Violated in 0 structures by 0.00 A. Peak 1412 from aliabs.peaks (3.20, 1.78, 32.59 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-3.9 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.6 3.9=100 HA LEU 39 - HB3 ARG 55 far 0 100 0 - 8.7-14.4 Violated in 0 structures by 0.00 A. Peak 1413 from aliabs.peaks (3.20, 1.78, 32.59 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.6 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-3.9 3.9=100 HA LEU 39 - HB3 ARG 55 far 0 100 0 - 8.7-14.4 Violated in 0 structures by 0.00 A. Peak 1415 from aliabs.peaks (4.71, 1.56, 26.43 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1416 from aliabs.peaks (1.78, 1.56, 26.43 ppm; 3.25 A): 2 out of 25 assignments used, quality = 1.00: * HB3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 83 - HG2 ARG 109 far 10 68 15 - 3.9-8.0 HB3 ARG 145 - HG3 ARG 109 far 6 37 15 - 3.4-17.8 HB3 ARG 145 - HG2 ARG 109 far 4 72 5 - 2.7-17.6 HD3 LYS 86 - HG3 ARG 109 far 3 30 10 - 3.7-9.5 HB ILE 83 - HG3 ARG 109 far 2 35 5 - 4.2-8.1 HD3 LYS 86 - HG2 ARG 109 far 0 59 0 - 5.0-9.8 HG LEU 66 - HG3 ARG 55 far 0 78 0 - 7.2-13.3 HB2 PRO 12 - HG3 ARG 55 far 0 73 0 - 7.5-19.9 HG LEU 95 - HG3 ARG 109 far 0 24 0 - 7.6-14.9 HG2 PRO 57 - HG3 ARG 55 far 0 88 0 - 7.7-10.8 HG2 PRO 57 - HG2 ARG 55 far 0 89 0 - 7.9-10.7 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 7.9-12.9 HB3 ARG 35 - HG3 ARG 55 far 0 91 0 - 8.2-18.6 HG LEU 39 - HG3 ARG 55 far 0 97 0 - 8.3-16.9 HG2 PRO 57 - HG3 ARG 109 far 0 31 0 - 8.3-11.5 HB2 PRO 12 - HG2 ARG 55 far 0 73 0 - 8.6-20.9 HG2 PRO 57 - HG2 ARG 109 far 0 61 0 - 8.8-12.4 HG LEU 39 - HG2 ARG 55 far 0 97 0 - 9.2-16.0 HG LEU 95 - HG2 ARG 109 far 0 48 0 - 9.3-14.9 HB3 ARG 35 - HG2 ARG 55 far 0 92 0 - 9.5-18.7 HB3 MET 59 - HG2 ARG 109 far 0 75 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 109 far 0 39 0 - 10.0-15.2 HB3 MET 59 - HG3 ARG 55 far 0 99 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1417 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 75 75 - 100 HG3 ARG 109 + HG3 ARG 109 OK 29 29 - 100 Peak 1418 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 75 75 - 100 HG3 ARG 109 + HG3 ARG 109 OK 27 27 - 100 Reference assignment not found: HG3 ARG 55 - HG2 ARG 55 Peak 1419 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 18 assignments used, quality = 1.00: * HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 poor 16 64 25 - 4.5-11.3 HD2 ARG 140 - HG3 ARG 109 poor 7 33 20 - 3.9-10.0 HD3 ARG 140 - HG3 ARG 109 far 3 33 10 - 4.4-11.3 HD3 ARG 140 - HG2 ARG 109 far 3 64 5 - 4.0-12.6 HD3 ARG 144 - HG3 ARG 109 far 0 35 0 - 5.6-19.1 HD3 ARG 144 - HG2 ARG 109 far 0 68 0 - 6.0-20.1 HD2 ARG 144 - HG3 ARG 109 far 0 31 0 - 7.0-18.9 HD2 ARG 144 - HG2 ARG 109 far 0 61 0 - 7.4-20.0 HB3 TYR 117 - HG2 ARG 109 far 0 66 0 - 8.4-12.7 HB3 TYR 117 - HG3 ARG 109 far 0 34 0 - 8.5-12.9 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 8.5-12.1 HA LEU 39 - HG2 ARG 55 far 0 100 0 - 8.5-14.9 HA LEU 39 - HG3 ARG 55 far 0 100 0 - 8.5-15.4 HA VAL 73 - HG2 ARG 109 far 0 76 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1420 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 18 assignments used, quality = 1.00: * HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 poor 14 56 25 - 4.5-11.3 HD2 ARG 140 - HG3 ARG 109 poor 6 28 20 - 3.9-10.0 HD3 ARG 140 - HG3 ARG 109 far 3 28 10 - 4.4-11.3 HD3 ARG 140 - HG2 ARG 109 far 3 56 5 - 4.0-12.6 HD3 ARG 144 - HG3 ARG 109 far 0 38 0 - 5.6-19.1 HD3 ARG 144 - HG2 ARG 109 far 0 73 0 - 6.0-20.1 HD2 ARG 144 - HG3 ARG 109 far 0 35 0 - 7.0-18.9 HD2 ARG 144 - HG2 ARG 109 far 0 68 0 - 7.4-20.0 HB3 TYR 117 - HG2 ARG 109 far 0 58 0 - 8.4-12.7 HB3 TYR 117 - HG3 ARG 109 far 0 29 0 - 8.5-12.9 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 8.5-12.1 HA LEU 39 - HG2 ARG 55 far 0 100 0 - 8.5-14.9 HA LEU 39 - HG3 ARG 55 far 0 100 0 - 8.5-15.4 HA VAL 73 - HG2 ARG 109 far 0 75 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1422 from aliabs.peaks (4.71, 1.56, 26.43 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 HA ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.0-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1423 from aliabs.peaks (1.78, 1.56, 26.43 ppm; 3.24 A): 2 out of 19 assignments used, quality = 1.00: * HB3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 83 - HG2 ARG 109 far 10 67 15 - 3.9-8.0 HB3 ARG 145 - HG2 ARG 109 far 3 70 5 - 2.7-17.6 HD3 LYS 86 - HG2 ARG 109 far 0 58 0 - 5.0-9.8 HG LEU 66 - HG3 ARG 55 far 0 78 0 - 7.2-13.3 HB2 PRO 12 - HG3 ARG 55 far 0 73 0 - 7.5-19.9 HG2 PRO 57 - HG3 ARG 55 far 0 89 0 - 7.7-10.8 HG2 PRO 57 - HG2 ARG 55 far 0 88 0 - 7.9-10.7 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 7.9-12.9 HB3 ARG 35 - HG3 ARG 55 far 0 92 0 - 8.2-18.6 HG LEU 39 - HG3 ARG 55 far 0 97 0 - 8.3-16.9 HB2 PRO 12 - HG2 ARG 55 far 0 73 0 - 8.6-20.9 HG2 PRO 57 - HG2 ARG 109 far 0 59 0 - 8.8-12.4 HG LEU 39 - HG2 ARG 55 far 0 97 0 - 9.2-16.0 HG LEU 95 - HG2 ARG 109 far 0 47 0 - 9.3-14.9 HB3 ARG 35 - HG2 ARG 55 far 0 91 0 - 9.5-18.7 HB3 MET 59 - HG2 ARG 109 far 0 73 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 55 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1424 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 74 74 - 100 Reference assignment not found: HG2 ARG 55 - HG3 ARG 55 Peak 1425 from aliabs.peaks (1.56, 1.56, 26.43 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 55 + HG3 ARG 55 OK 100 100 - 100 HG2 ARG 55 + HG2 ARG 55 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 Peak 1426 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 12 assignments used, quality = 1.00: * HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 poor 16 62 25 - 4.5-11.3 HD3 ARG 140 - HG2 ARG 109 far 3 62 5 - 4.0-12.6 HD3 ARG 144 - HG2 ARG 109 far 0 67 0 - 6.0-20.1 HD2 ARG 144 - HG2 ARG 109 far 0 59 0 - 7.4-20.0 HB3 TYR 117 - HG2 ARG 109 far 0 64 0 - 8.4-12.7 HA LEU 39 - HG2 ARG 55 far 0 100 0 - 8.5-14.9 HA LEU 39 - HG3 ARG 55 far 0 100 0 - 8.5-15.4 HA VAL 73 - HG2 ARG 109 far 0 74 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1427 from aliabs.peaks (3.20, 1.56, 26.43 ppm; 3.99 A): 4 out of 12 assignments used, quality = 1.00: * HD3 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 55 + HG2 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 55 + HG3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 55 + HG2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 ARG 140 - HG2 ARG 109 poor 14 54 25 - 4.5-11.3 HD3 ARG 140 - HG2 ARG 109 far 3 54 5 - 4.0-12.6 HD3 ARG 144 - HG2 ARG 109 far 0 71 0 - 6.0-20.1 HD2 ARG 144 - HG2 ARG 109 far 0 67 0 - 7.4-20.0 HB3 TYR 117 - HG2 ARG 109 far 0 56 0 - 8.4-12.7 HA LEU 39 - HG2 ARG 55 far 0 100 0 - 8.5-14.9 HA LEU 39 - HG3 ARG 55 far 0 100 0 - 8.5-15.4 HA VAL 73 - HG2 ARG 109 far 0 73 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1429 from aliabs.peaks (4.71, 3.20, 43.06 ppm; 5.21 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.1-4.5 5.3=97, 1406/1.8=50...(11) HA ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.0-4.7 5.3=97, 1405/1.8=50...(11) HA THR 51 - HD2 ARG 140 far 5 53 10 - 4.7-13.1 HA THR 51 - HD3 ARG 140 far 5 53 10 - 4.8-13.4 HA THR 51 - HD2 ARG 144 far 0 44 0 - 8.1-23.2 HA THR 51 - HD3 ARG 144 far 0 58 0 - 9.3-23.6 HA LEU 116 - HD2 ARG 140 far 0 59 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 1430 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.37 A): 2 out of 27 assignments used, quality = 1.00: * HB3 ARG 55 + HD2 ARG 55 OK 94 100 100 94 2.0-3.9 3.9=62, 1416/3.0=31...(11) HB3 ARG 55 + HD3 ARG 55 OK 93 99 100 94 2.4-3.6 3.9=62, 1416/3.0=31...(11) HB3 ARG 145 - HD2 ARG 140 far 9 63 15 - 4.0-15.1 HB3 ARG 145 - HD3 ARG 140 far 6 63 10 - 2.5-15.0 HB3 ARG 145 - HD3 ARG 144 far 3 68 5 - 4.6-9.2 HB3 ARG 145 - HD2 ARG 144 far 0 52 0 - 5.0-9.3 HB2 PRO 12 - HD2 ARG 55 far 0 73 0 - 5.7-21.5 HD3 LYS 86 - HD3 ARG 144 far 0 56 0 - 5.8-25.3 HD3 LYS 86 - HD2 ARG 144 far 0 43 0 - 6.1-25.4 HG LEU 66 - HD3 ARG 55 far 0 75 0 - 6.8-14.3 HB2 PRO 12 - HD3 ARG 55 far 0 70 0 - 7.2-22.2 HG2 PRO 57 - HD3 ARG 55 far 0 86 0 - 7.3-11.8 HG LEU 66 - HD2 ARG 55 far 0 78 0 - 7.3-13.6 HG2 PRO 57 - HD2 ARG 55 far 0 89 0 - 7.6-11.5 HB ILE 83 - HD2 ARG 144 far 0 50 0 - 7.8-23.4 HG LEU 39 - HD3 ARG 55 far 0 95 0 - 8.0-17.5 HB3 ARG 145 - HD3 ARG 141 far 0 82 0 - 8.0-16.9 HB ILE 83 - HD2 ARG 140 far 0 60 0 - 8.3-13.8 HD3 LYS 86 - HD2 ARG 140 far 0 52 0 - 8.6-16.7 HG LEU 39 - HD2 ARG 55 far 0 97 0 - 8.7-16.4 HD3 LYS 86 - HD3 ARG 140 far 0 52 0 - 8.8-17.4 HB3 ARG 35 - HD3 ARG 55 far 0 89 0 - 9.0-20.6 HB ILE 83 - HD3 ARG 144 far 0 65 0 - 9.1-23.7 HB3 ARG 145 - HD2 ARG 141 far 0 85 0 - 9.3-16.7 HB ILE 83 - HD3 ARG 140 far 0 60 0 - 9.5-13.5 HB3 ARG 35 - HD2 ARG 55 far 0 92 0 - 9.8-19.6 HB3 MET 59 - HD2 ARG 55 far 0 100 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 1431 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 34 assignments used, quality = 1.00: * HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 109 - HD2 ARG 140 far 10 67 15 - 4.5-11.3 HG3 ARG 145 - HD3 ARG 144 far 7 69 10 - 2.0-9.6 HG2 ARG 145 - HD3 ARG 144 far 7 69 10 - 3.3-9.9 HG3 ARG 145 - HD2 ARG 144 far 5 54 10 - 3.1-9.3 HG2 ARG 145 - HD2 ARG 144 far 5 54 10 - 4.5-9.2 HG2 ARG 109 - HD3 ARG 140 far 3 67 5 - 4.0-12.6 HG3 ARG 145 - HD3 ARG 140 far 3 65 5 - 3.9-14.7 HG3 ARG 109 - HD2 ARG 140 far 3 50 5 - 3.9-10.0 HG3 ARG 109 - HD3 ARG 140 far 3 50 5 - 4.4-11.3 HG2 ARG 145 - HD3 ARG 140 far 0 65 0 - 4.9-14.7 HG3 ARG 145 - HD2 ARG 140 far 0 65 0 - 5.4-14.5 HG3 ARG 109 - HD3 ARG 144 far 0 54 0 - 5.6-19.1 HG2 ARG 145 - HD2 ARG 140 far 0 65 0 - 5.9-14.6 HG2 ARG 109 - HD3 ARG 144 far 0 71 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 38 0 - 6.2-16.9 HG3 ARG 109 - HD2 ARG 144 far 0 41 0 - 7.0-18.9 HG2 ARG 109 - HD2 ARG 144 far 0 55 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 51 0 - 7.4-17.1 QB ALA 135 - HD2 ARG 140 far 0 47 0 - 7.5-9.2 QB ALA 135 - HD3 ARG 140 far 0 47 0 - 7.9-9.1 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.2-12.4 QB ALA 135 - HD3 ARG 141 far 0 63 0 - 8.3-12.2 HB2 LEU 66 - HD3 ARG 55 far 0 75 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 78 0 - 8.8-15.4 HG2 ARG 145 - HD2 ARG 141 far 0 86 0 - 9.1-16.4 HD2 LYS 85 - HD2 ARG 144 far 0 54 0 - 9.5-30.6 HG2 ARG 145 - HD3 ARG 141 far 0 84 0 - 9.5-16.4 HD2 LYS 85 - HD3 ARG 144 far 0 69 0 - 9.9-30.8 HG3 ARG 145 - HD2 ARG 141 far 0 86 0 - 9.9-16.3 HG3 LYS 36 - HD2 ARG 55 far 0 73 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 1432 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.32 A): 4 out of 36 assignments used, quality = 1.00: * HG3 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 109 - HD2 ARG 140 far 10 66 15 - 4.5-11.3 HG3 ARG 145 - HD3 ARG 144 far 7 68 10 - 2.0-9.6 HG2 ARG 145 - HD3 ARG 144 far 7 68 10 - 3.3-9.9 HG3 ARG 145 - HD2 ARG 144 far 5 52 10 - 3.1-9.3 HG2 ARG 145 - HD2 ARG 144 far 5 52 10 - 4.5-9.2 HG2 ARG 109 - HD3 ARG 140 far 3 66 5 - 4.0-12.6 HG3 ARG 145 - HD3 ARG 140 far 3 63 5 - 3.9-14.7 HG3 ARG 109 - HD2 ARG 140 far 2 47 5 - 3.9-10.0 HG3 ARG 109 - HD3 ARG 140 far 2 47 5 - 4.4-11.3 HG2 ARG 145 - HD3 ARG 140 far 0 63 0 - 4.9-14.7 HG3 ARG 145 - HD2 ARG 140 far 0 63 0 - 5.4-14.5 HG3 ARG 109 - HD3 ARG 144 far 0 51 0 - 5.6-19.1 HG2 ARG 145 - HD2 ARG 140 far 0 63 0 - 5.9-14.6 HG2 ARG 109 - HD3 ARG 144 far 0 71 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 41 0 - 6.2-16.9 HG3 ARG 109 - HD2 ARG 144 far 0 38 0 - 7.0-18.9 HG2 ARG 109 - HD2 ARG 144 far 0 55 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 54 0 - 7.4-17.1 QB ALA 135 - HD2 ARG 140 far 0 50 0 - 7.5-9.2 QB ALA 135 - HD3 ARG 140 far 0 50 0 - 7.9-9.1 QB ALA 135 - HD2 ARG 141 far 0 70 0 - 8.2-12.4 QB ALA 135 - HD3 ARG 141 far 0 67 0 - 8.3-12.2 HB2 LEU 66 - HD3 ARG 55 far 0 70 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 73 0 - 8.8-15.4 HG3 LYS 85 - HD2 ARG 144 far 0 28 0 - 9.1-29.0 HG2 ARG 145 - HD2 ARG 141 far 0 85 0 - 9.1-16.4 HD2 LYS 85 - HD2 ARG 144 far 0 52 0 - 9.5-30.6 HG2 ARG 145 - HD3 ARG 141 far 0 82 0 - 9.5-16.4 HG3 LYS 85 - HD3 ARG 144 far 0 38 0 - 9.5-29.2 HD2 LYS 85 - HD3 ARG 144 far 0 68 0 - 9.9-30.8 HG3 ARG 145 - HD2 ARG 141 far 0 85 0 - 9.9-16.3 HG3 LYS 36 - HD2 ARG 55 far 0 68 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 1433 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 98 98 - 100 HD2 ARG 141 + HD2 ARG 141 OK 89 89 - 100 HD3 ARG 141 + HD3 ARG 141 OK 85 85 - 100 HD3 ARG 144 + HD3 ARG 144 OK 65 65 - 100 HD2 ARG 140 + HD2 ARG 140 OK 56 56 - 100 HD3 ARG 140 + HD3 ARG 140 OK 56 56 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Peak 1434 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 ARG 55 + HD2 ARG 55 OK 100 100 - 100 HD3 ARG 55 + HD3 ARG 55 OK 99 99 - 100 HD2 ARG 141 + HD2 ARG 141 OK 87 87 - 100 HD3 ARG 141 + HD3 ARG 141 OK 81 81 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 HD2 ARG 140 + HD2 ARG 140 OK 49 49 - 100 HD3 ARG 140 + HD3 ARG 140 OK 49 49 - 100 Reference assignment not found: HD3 ARG 55 - HD2 ARG 55 Peak 1436 from aliabs.peaks (4.71, 3.20, 43.06 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.0-4.7 5.3=97, 1405/1.8=50...(11) HA ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.1-4.5 5.3=97, 1406/1.8=50...(11) HA THR 51 - HD2 ARG 144 far 0 58 0 - 8.1-23.2 HA THR 51 - HD3 ARG 144 far 0 68 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 1437 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.35 A): 2 out of 21 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 94 100 100 94 2.4-3.6 3.9=61, 1416/3.0=31...(11) HB3 ARG 55 + HD2 ARG 55 OK 93 99 100 94 2.0-3.9 3.9=61, 1416/3.0=31...(11) HB3 ARG 145 - HD3 ARG 144 far 4 79 5 - 4.6-9.2 HB3 ARG 145 - HD2 ARG 144 far 0 68 0 - 5.0-9.3 HB2 PRO 12 - HD2 ARG 55 far 0 70 0 - 5.7-21.5 HD3 LYS 86 - HD3 ARG 144 far 0 66 0 - 5.8-25.3 HD3 LYS 86 - HD2 ARG 144 far 0 56 0 - 6.1-25.4 HG LEU 66 - HD3 ARG 55 far 0 78 0 - 6.8-14.3 HB2 PRO 12 - HD3 ARG 55 far 0 73 0 - 7.2-22.2 HG2 PRO 57 - HD3 ARG 55 far 0 89 0 - 7.3-11.8 HG LEU 66 - HD2 ARG 55 far 0 75 0 - 7.3-13.6 HG2 PRO 57 - HD2 ARG 55 far 0 86 0 - 7.6-11.5 HB ILE 83 - HD2 ARG 144 far 0 65 0 - 7.8-23.4 HG LEU 39 - HD3 ARG 55 far 0 97 0 - 8.0-17.5 HB3 ARG 145 - HD3 ARG 141 far 0 73 0 - 8.0-16.9 HG LEU 39 - HD2 ARG 55 far 0 95 0 - 8.7-16.4 HB3 ARG 35 - HD3 ARG 55 far 0 92 0 - 9.0-20.6 HB ILE 83 - HD3 ARG 144 far 0 76 0 - 9.1-23.7 HB3 ARG 145 - HD2 ARG 141 far 0 81 0 - 9.3-16.7 HB3 ARG 35 - HD2 ARG 55 far 0 89 0 - 9.8-19.6 HB3 MET 59 - HD2 ARG 55 far 0 98 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 1438 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 24 assignments used, quality = 1.00: * HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 144 far 8 81 10 - 2.0-9.6 HG2 ARG 145 - HD3 ARG 144 far 8 81 10 - 3.3-9.9 HG3 ARG 145 - HD2 ARG 144 far 7 69 10 - 3.1-9.3 HG2 ARG 145 - HD2 ARG 144 far 7 69 10 - 4.5-9.2 HG3 ARG 109 - HD3 ARG 144 far 0 64 0 - 5.6-19.1 HG2 ARG 109 - HD3 ARG 144 far 0 83 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 51 0 - 6.2-16.9 HG3 ARG 109 - HD2 ARG 144 far 0 54 0 - 7.0-18.9 HG2 ARG 109 - HD2 ARG 144 far 0 71 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 60 0 - 7.4-17.1 QB ALA 135 - HD2 ARG 141 far 0 62 0 - 8.2-12.4 QB ALA 135 - HD3 ARG 141 far 0 55 0 - 8.3-12.2 HB2 LEU 66 - HD3 ARG 55 far 0 78 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 75 0 - 8.8-15.4 HG2 ARG 145 - HD2 ARG 141 far 0 82 0 - 9.1-16.4 HD2 LYS 85 - HD2 ARG 144 far 0 69 0 - 9.5-30.6 HG2 ARG 145 - HD3 ARG 141 far 0 75 0 - 9.5-16.4 HD2 LYS 85 - HD3 ARG 144 far 0 81 0 - 9.9-30.8 HG3 ARG 145 - HD2 ARG 141 far 0 82 0 - 9.9-16.3 HG3 LYS 36 - HD2 ARG 55 far 0 70 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 1439 from aliabs.peaks (1.56, 3.20, 43.06 ppm; 3.33 A): 4 out of 26 assignments used, quality = 1.00: * HG3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 144 far 8 79 10 - 2.0-9.6 HG2 ARG 145 - HD3 ARG 144 far 8 79 10 - 3.3-9.9 HG3 ARG 145 - HD2 ARG 144 far 7 68 10 - 3.1-9.3 HG2 ARG 145 - HD2 ARG 144 far 7 68 10 - 4.5-9.2 HG3 ARG 109 - HD3 ARG 144 far 0 60 0 - 5.6-19.1 HG2 ARG 109 - HD3 ARG 144 far 0 82 0 - 6.0-20.1 QB ALA 135 - HD2 ARG 144 far 0 54 0 - 6.2-16.9 HG3 ARG 109 - HD2 ARG 144 far 0 51 0 - 7.0-18.9 HG2 ARG 109 - HD2 ARG 144 far 0 71 0 - 7.4-20.0 QB ALA 135 - HD3 ARG 144 far 0 64 0 - 7.4-17.1 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.2-12.4 QB ALA 135 - HD3 ARG 141 far 0 59 0 - 8.3-12.2 HB2 LEU 66 - HD3 ARG 55 far 0 73 0 - 8.4-16.0 HB2 LEU 66 - HD2 ARG 55 far 0 70 0 - 8.8-15.4 HG3 LYS 85 - HD2 ARG 144 far 0 38 0 - 9.1-29.0 HG2 ARG 145 - HD2 ARG 141 far 0 81 0 - 9.1-16.4 HD2 LYS 85 - HD2 ARG 144 far 0 68 0 - 9.5-30.6 HG2 ARG 145 - HD3 ARG 141 far 0 73 0 - 9.5-16.4 HG3 LYS 85 - HD3 ARG 144 far 0 46 0 - 9.5-29.2 HD2 LYS 85 - HD3 ARG 144 far 0 79 0 - 9.9-30.8 HG3 ARG 145 - HD2 ARG 141 far 0 81 0 - 9.9-16.3 HG3 LYS 36 - HD2 ARG 55 far 0 65 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 1440 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 99 99 - 100 HD2 ARG 141 + HD2 ARG 141 OK 85 85 - 100 HD3 ARG 141 + HD3 ARG 141 OK 76 76 - 100 HD3 ARG 144 + HD3 ARG 144 OK 76 76 - 100 HD2 ARG 144 + HD2 ARG 144 OK 58 58 - 100 Reference assignment not found: HD2 ARG 55 - HD3 ARG 55 Peak 1441 from aliabs.peaks (3.20, 3.20, 43.06 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 55 + HD3 ARG 55 OK 100 100 - 100 HD2 ARG 55 + HD2 ARG 55 OK 98 98 - 100 HD2 ARG 141 + HD2 ARG 141 OK 83 83 - 100 HD3 ARG 144 + HD3 ARG 144 OK 81 81 - 100 HD3 ARG 141 + HD3 ARG 141 OK 72 72 - 100 HD2 ARG 144 + HD2 ARG 144 OK 65 65 - 100 Peak 1444 from aliabs.peaks (4.34, 4.34, 56.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 56 + HA ILE 56 OK 100 100 - 100 Peak 1446 from aliabs.peaks (0.89, 4.34, 56.11 ppm; 5.35 A): 3 out of 7 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-2.8 3.2=100 QD1 LEU 64 + HA ILE 56 OK 55 78 70 100 3.9-8.6 ~11010=39, ~10622=36...(29) HB2 LEU 64 + HA ILE 56 OK 51 60 85 100 4.2-7.2 ~11010=55, ~10622=51...(30) QD1 LEU 97 - HA ILE 56 far 0 100 0 - 7.9-13.3 HB3 LEU 42 - HA ILE 56 far 0 81 0 - 8.0-14.4 QD1 ILE 101 - HA ILE 56 far 0 100 0 - 8.5-11.9 QG2 ILE 101 - HA ILE 56 far 0 100 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 1452 from aliabs.peaks (1.99, 1.99, 36.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 56 + HB ILE 56 OK 100 100 - 100 Peak 1453 from aliabs.peaks (0.89, 1.99, 36.97 ppm; 4.37 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 56 + HB ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 64 + HB ILE 56 OK 45 60 75 100 4.8-8.1 ~11010=49, ~10622=47...(39) QD1 LEU 64 - HB ILE 56 far 4 78 5 - 4.0-9.5 QD1 LEU 97 - HB ILE 56 far 0 100 0 - 8.2-13.2 QD1 ILE 101 - HB ILE 56 far 0 100 0 - 9.0-12.2 HB3 LEU 42 - HB ILE 56 far 0 81 0 - 9.2-17.2 QG2 ILE 101 - HB ILE 56 far 0 100 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1454 from aliabs.peaks (1.19, 1.99, 36.97 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * HG12 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-2.8 3.0=100 HG13 ILE 56 + HB ILE 56 OK 95 95 100 100 2.2-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 88 97 90 100 3.7-9.9 ~10595=85, ~10428=81...(30) QG2 THR 107 + HB ILE 56 OK 30 63 80 60 7.1-9.0 9247/1456=18...(12) QD1 LEU 69 + HB ILE 56 OK 23 99 30 78 6.8-11.1 11376/1456=30...(14) QG2 THR 18 - HB ILE 56 poor 20 100 20 - 5.2-16.7 QG2 THR 92 - HB ILE 56 far 0 60 0 - 8.9-12.7 HB3 LEU 108 - HB ILE 56 far 0 100 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1455 from aliabs.peaks (1.20, 1.99, 36.97 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HG13 ILE 56 + HB ILE 56 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 56 + HB ILE 56 OK 95 95 100 100 2.2-2.8 3.0=100 QD1 LEU 26 + HB ILE 56 OK 90 100 90 100 3.7-9.9 ~10595=85, ~10428=81...(30) QG2 THR 107 + HB ILE 56 OK 56 92 80 76 7.1-9.0 9247/1456=32...(12) QG2 THR 18 - HB ILE 56 poor 18 90 20 - 5.2-16.7 QD1 LEU 69 - HB ILE 56 poor 18 83 30 73 6.8-11.1 11376/1456=23, ~10918=18...(12) HB3 LEU 108 - HB ILE 56 far 0 99 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1456 from aliabs.peaks (0.65, 1.99, 36.97 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 56 + HB ILE 56 OK 100 100 100 100 2.7-3.2 3.2=100 QD2 LEU 64 + HB ILE 56 OK 90 100 90 100 4.1-7.6 ~11010=48, 1463/2.1=47...(34) Violated in 0 structures by 0.00 A. Peak 1458 from aliabs.peaks (4.34, 0.89, 17.29 ppm; 3.60 A): 2 out of 13 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.2-2.8 3.2=100 HA ASP 65 + QG2 ILE 56 OK 54 83 90 72 1.7-5.9 3.0/6627=33...(12) HA PRO 12 - QG2 ILE 101 far 10 97 10 - 4.2-16.7 HB THR 51 - QG2 ILE 136 far 5 50 10 - 3.9-9.0 HA ARG 144 - QG2 ILE 136 far 2 36 5 - 5.0-11.0 HA THR 18 - QG2 ILE 101 far 0 67 0 - 6.0-20.0 HA PRO 12 - QG2 ILE 56 far 0 97 0 - 6.7-15.1 HA THR 18 - QG2 ILE 56 far 0 68 0 - 7.2-15.5 HA TYR 70 - QG2 ILE 56 far 0 100 0 - 7.9-11.9 HA ARG 144 - QG2 ILE 101 far 0 70 0 - 8.7-22.2 HA ILE 56 - QG2 ILE 101 far 0 100 0 - 8.9-13.4 HA ASP 65 - QG2 ILE 101 far 0 82 0 - 9.6-13.0 HA TYR 70 - QG2 ILE 136 far 0 61 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1459 from aliabs.peaks (1.99, 0.89, 17.29 ppm; 2.73 A): 4 out of 20 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 63 + QG2 ILE 56 OK 57 89 90 72 2.0-5.4 3.0/10429=18...(17) QE MET 59 + QG2 ILE 101 OK 51 80 80 79 1.7-5.2 9200/10181=26, 10407=18...(24) QE MET 113 + QG2 ILE 136 OK 27 48 65 87 2.2-5.3 9332=49, 10341/3.0=41...(16) QE MET 59 - QG2 ILE 56 far 8 81 10 - 3.7-8.1 HB2 GLN 111 - QG2 ILE 56 far 5 99 5 - 4.2-6.6 QE MET 11 - QG2 ILE 101 far 5 98 5 - 3.1-13.0 HB3 MET 11 - QG2 ILE 101 far 0 73 0 - 4.7-17.5 QE MET 11 - QG2 ILE 56 far 0 99 0 - 5.4-12.3 HB2 GLN 111 - QG2 ILE 101 far 0 99 0 - 6.6-10.7 HB VAL 63 - QG2 ILE 101 far 0 88 0 - 7.0-11.9 HB2 GLN 111 - QG2 ILE 136 far 0 59 0 - 7.3-9.0 HB3 MET 11 - QG2 ILE 56 far 0 73 0 - 7.5-15.3 HB2 GLU 142 - QG2 ILE 136 far 0 60 0 - 7.5-9.4 QE MET 59 - QG2 ILE 136 far 0 42 0 - 8.1-11.6 HB2 LYS 34 - QG2 ILE 56 far 0 71 0 - 8.1-15.3 HG3 PRO 52 - QG2 ILE 136 far 0 53 0 - 8.4-14.4 QE MET 113 - QG2 ILE 56 far 0 89 0 - 8.5-11.1 HB ILE 56 - QG2 ILE 101 far 0 100 0 - 9.2-13.3 QE MET 113 - QG2 ILE 101 far 0 88 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 1460 from aliabs.peaks (0.89, 0.89, 17.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 60 60 - 100 Peak 1461 from aliabs.peaks (1.19, 0.89, 17.29 ppm; 3.38 A): 4 out of 19 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.6-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 37 97 40 95 1.8-7.1 ~10595=23, ~10597=21...(27) QG2 THR 107 + QG2 ILE 101 OK 21 62 50 67 2.7-6.5 2.1/10429=19...(16) QD1 LEU 69 - QG2 ILE 56 poor 15 99 30 49 4.3-8.0 11376/1846=18...(13) QG2 THR 92 - QG2 ILE 101 poor 13 59 35 65 4.1-6.6 9197/10181=34...(18) QG2 THR 107 - QG2 ILE 56 poor 11 63 50 34 4.3-6.3 9247/9864=9...(10) QG2 THR 18 - QG2 ILE 56 far 5 100 5 - 4.6-14.0 HB3 LEU 108 - QG2 ILE 101 far 5 99 5 - 4.1-10.1 QG2 THR 92 - QG2 ILE 56 far 0 60 0 - 5.8-8.9 HB3 LEU 108 - QG2 ILE 56 far 0 100 0 - 6.2-9.9 QD1 LEU 69 - QG2 ILE 101 far 0 99 0 - 6.8-11.5 QG2 THR 107 - QG2 ILE 136 far 0 31 0 - 6.9-8.9 HB3 LEU 108 - QG2 ILE 136 far 0 60 0 - 7.0-10.9 QD1 LEU 69 - QG2 ILE 136 far 0 59 0 - 7.5-10.4 QG2 THR 18 - QG2 ILE 101 far 0 100 0 - 7.5-18.2 QD1 LEU 26 - QG2 ILE 101 far 0 97 0 - 8.3-14.8 QG2 THR 92 - QG2 ILE 136 far 0 30 0 - 8.9-11.7 HB2 LEU 72 - QG2 ILE 56 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1462 from aliabs.peaks (1.20, 0.89, 17.29 ppm; 3.19 A): 4 out of 16 assignments used, quality = 1.00: * HG13 ILE 56 + QG2 ILE 56 OK 99 100 100 99 2.6-3.2 3.2=99 HG12 ILE 56 + QG2 ILE 56 OK 94 95 100 99 2.5-3.2 3.2=99 QG2 THR 107 + QG2 ILE 101 OK 33 91 50 72 2.7-6.5 11044/9169=17...(18) QD1 LEU 26 + QG2 ILE 56 OK 28 100 30 93 1.8-7.1 ~10595=20, ~10597=18...(28) QG2 THR 107 - QG2 ILE 56 poor 18 92 20 - 4.3-6.3 QD1 LEU 69 - QG2 ILE 56 poor 17 83 20 - 4.3-8.0 HB3 LEU 108 - QG2 ILE 101 far 5 98 5 - 4.1-10.1 QG2 THR 18 - QG2 ILE 56 far 5 90 5 - 4.6-14.0 HB3 LEU 108 - QG2 ILE 56 far 0 99 0 - 6.2-9.9 QD1 LEU 69 - QG2 ILE 101 far 0 82 0 - 6.8-11.5 QG2 THR 107 - QG2 ILE 136 far 0 51 0 - 6.9-8.9 HB3 LEU 108 - QG2 ILE 136 far 0 58 0 - 7.0-10.9 QD1 LEU 69 - QG2 ILE 136 far 0 44 0 - 7.5-10.4 QG2 THR 18 - QG2 ILE 101 far 0 90 0 - 7.5-18.2 QD1 LEU 26 - QG2 ILE 101 far 0 100 0 - 8.3-14.8 HB2 LEU 72 - QG2 ILE 56 far 0 87 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1463 from aliabs.peaks (0.65, 0.89, 17.29 ppm; 3.05 A): 2 out of 11 assignments used, quality = 1.00: * QD1 ILE 56 + QG2 ILE 56 OK 100 100 100 100 1.6-1.9 3.1=97, 1479/3.2=31...(33) QD2 LEU 64 + QG2 ILE 56 OK 87 100 90 97 1.6-5.0 1846=44, 3.1/11010=30...(37) QD2 LEU 64 - QG2 ILE 101 far 0 99 0 - 5.4-8.6 QD2 LEU 79 - QG2 ILE 136 far 0 54 0 - 5.5-7.3 HB3 LEU 116 - QG2 ILE 136 far 0 38 0 - 7.5-11.3 QD1 ILE 56 - QG2 ILE 101 far 0 100 0 - 7.6-11.9 HB3 LEU 116 - QG2 ILE 56 far 0 73 0 - 7.6-11.1 QD2 LEU 64 - QG2 ILE 136 far 0 60 0 - 7.8-9.5 QD2 LEU 79 - QG2 ILE 56 far 0 96 0 - 8.6-11.2 QD1 LEU 126 - QG2 ILE 136 far 0 61 0 - 8.8-13.1 QD1 LEU 126 - QG2 ILE 56 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1466 from aliabs.peaks (1.99, 1.19, 26.58 ppm; 6.80 A): 6 out of 14 assignments used, quality = 1.00: * HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.2-2.8 3.0=100 HB VAL 63 + HG12 ILE 56 OK 89 89 100 100 4.6-7.8 ~9869=77, ~9866=54...(14) HB ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.2-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 65 69 95 100 4.4-9.4 8356/1.8=83, ~9869=77...(14) HB2 GLN 111 + HG13 ILE 56 OK 41 81 55 92 5.7-10.9 11023/3.2=39, ~11024=31...(14) HB2 GLN 111 + HG12 ILE 56 OK 23 99 25 92 7.4-10.6 11023/3.2=39, ~11024=31...(14) QE MET 59 - HG13 ILE 56 poor 15 61 25 - 7.3-12.6 QE MET 59 - HG12 ILE 56 far 12 81 15 - 7.3-12.4 QE MET 11 - HG13 ILE 56 far 8 80 10 - 7.7-17.4 QE MET 11 - HG12 ILE 56 far 5 99 5 - 8.1-16.8 HB2 LYS 34 - HG12 ILE 56 far 0 71 0 - 8.3-15.6 HB2 LYS 34 - HG13 ILE 56 far 0 53 0 - 8.5-16.3 QE MET 113 - HG13 ILE 56 far 0 69 0 - 9.5-13.6 HB3 MET 11 - HG13 ILE 56 far 0 55 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 1467 from aliabs.peaks (0.89, 1.19, 26.58 ppm; 5.40 A): 5 out of 11 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.6-3.2 3.2=100 HB2 LEU 64 + HG12 ILE 56 OK 36 60 60 100 5.4-8.8 ~11010=55, ~10622=52...(36) HB2 LEU 64 + HG13 ILE 56 OK 28 44 65 100 4.5-9.0 ~11010=55, ~10622=52...(36) QD1 LEU 64 + HG13 ILE 56 OK 24 59 40 100 3.8-10.2 ~11010=39, ~1837=37...(34) QD1 LEU 64 - HG12 ILE 56 poor 16 78 20 - 4.1-10.1 HB3 LEU 42 - HG13 ILE 56 far 9 61 15 - 6.4-15.3 HB3 LEU 42 - HG12 ILE 56 far 0 81 0 - 7.1-16.3 QD1 LEU 97 - HG13 ILE 56 far 0 83 0 - 8.2-13.7 QD1 LEU 97 - HG12 ILE 56 far 0 100 0 - 8.8-14.4 QD1 ILE 101 - HG13 ILE 56 far 0 83 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1468 from aliabs.peaks (1.19, 1.19, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 56 + HG12 ILE 56 OK 100 100 - 100 HG13 ILE 56 + HG13 ILE 56 OK 75 75 - 100 Peak 1469 from aliabs.peaks (1.20, 1.19, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 56 + HG12 ILE 56 OK 95 95 - 100 HG13 ILE 56 + HG13 ILE 56 OK 84 84 - 100 Reference assignment not found: HG13 ILE 56 - HG12 ILE 56 Peak 1470 from aliabs.peaks (0.65, 1.19, 26.58 ppm; 4.73 A): 4 out of 7 assignments used, quality = 1.00: * QD1 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 64 + HG12 ILE 56 OK 74 100 75 99 4.2-8.3 1846/3.2=42...(29) QD2 LEU 64 + HG13 ILE 56 OK 70 83 85 99 3.1-8.2 1846/3.2=42...(32) HB3 LEU 116 - HG13 ILE 56 far 0 55 0 - 8.0-13.4 HB3 LEU 116 - HG12 ILE 56 far 0 73 0 - 8.7-14.4 QD2 LEU 79 - HG13 ILE 56 far 0 76 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1473 from aliabs.peaks (1.99, 1.20, 26.58 ppm; 6.36 A): 5 out of 14 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 84 89 95 100 4.4-9.4 8356/1.8=83, ~9869=74...(14) HB ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.2-2.8 3.0=100 HB VAL 63 + HG12 ILE 56 OK 68 69 100 100 4.6-7.8 ~9869=74, ~9866=51...(13) HB2 GLN 111 + HG13 ILE 56 OK 49 99 55 91 5.7-10.9 11023/3.2=38, ~11024=27...(14) HB2 GLN 111 - HG12 ILE 56 far 12 81 15 - 7.4-10.6 QE MET 59 - HG13 ILE 56 far 8 81 10 - 7.3-12.6 QE MET 59 - HG12 ILE 56 far 6 61 10 - 7.3-12.4 QE MET 11 - HG13 ILE 56 far 5 99 5 - 7.7-17.4 QE MET 11 - HG12 ILE 56 far 0 80 0 - 8.1-16.8 HB2 LYS 34 - HG12 ILE 56 far 0 53 0 - 8.3-15.6 HB2 LYS 34 - HG13 ILE 56 far 0 71 0 - 8.5-16.3 QE MET 113 - HG13 ILE 56 far 0 89 0 - 9.5-13.6 HB3 MET 11 - HG13 ILE 56 far 0 73 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 1474 from aliabs.peaks (0.89, 1.20, 26.58 ppm; 6.80 A): 6 out of 11 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.6-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.5-3.2 3.2=100 QD1 LEU 64 + HG13 ILE 56 OK 70 78 90 100 3.8-10.2 ~11010=60, ~10622=56...(34) HB2 LEU 64 + HG13 ILE 56 OK 57 60 95 100 4.5-9.0 ~11010=73, ~10622=67...(37) QD1 LEU 64 + HG12 ILE 56 OK 47 59 80 100 4.1-10.1 ~11010=60, ~10622=56...(34) HB2 LEU 64 + HG12 ILE 56 OK 42 44 95 100 5.4-8.8 ~11010=73, ~10622=67...(36) HB3 LEU 42 - HG13 ILE 56 poor 13 81 60 27 6.4-15.3 ~8156=15, 9901/9863=12 HB3 LEU 42 - HG12 ILE 56 poor 8 61 60 22 7.1-16.3 ~8156=15, 9901/9863=7 QD1 LEU 97 - HG13 ILE 56 far 5 100 5 - 8.2-13.7 QD1 LEU 97 - HG12 ILE 56 far 0 83 0 - 8.8-14.4 QD1 ILE 101 - HG13 ILE 56 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1475 from aliabs.peaks (1.19, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG13 ILE 56 + HG13 ILE 56 OK 95 95 - 100 HG12 ILE 56 + HG12 ILE 56 OK 84 84 - 100 Reference assignment not found: HG12 ILE 56 - HG13 ILE 56 Peak 1476 from aliabs.peaks (1.20, 1.20, 26.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 56 + HG13 ILE 56 OK 100 100 - 100 HG12 ILE 56 + HG12 ILE 56 OK 75 75 - 100 Peak 1477 from aliabs.peaks (0.65, 1.20, 26.58 ppm; 4.80 A): 4 out of 7 assignments used, quality = 1.00: * QD1 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 64 + HG13 ILE 56 OK 84 100 85 99 3.1-8.2 1463/3.2=42...(32) QD1 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.1-2.1 2.1=100 QD2 LEU 64 + HG12 ILE 56 OK 61 83 75 99 4.2-8.3 1463/3.2=42...(29) HB3 LEU 116 - HG13 ILE 56 far 0 73 0 - 8.0-13.4 HB3 LEU 116 - HG12 ILE 56 far 0 55 0 - 8.7-14.4 QD2 LEU 79 - HG13 ILE 56 far 0 96 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1479 from aliabs.peaks (4.34, 0.65, 10.93 ppm; 5.85 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-3.6 4.2=100 HA ASP 65 + QD1 ILE 56 OK 82 83 100 99 1.6-5.8 10901/10595=72...(21) HA TYR 70 - QD1 ILE 56 far 5 100 5 - 7.1-11.3 HA THR 18 - QD1 ILE 56 far 3 68 5 - 6.5-16.7 HA PRO 12 - QD1 ILE 56 far 0 97 0 - 8.4-17.6 Violated in 0 structures by 0.00 A. Peak 1480 from aliabs.peaks (1.99, 0.65, 10.93 ppm; 5.52 A): 4 out of 9 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.7-3.2 3.2=100 HB VAL 63 + QD1 ILE 56 OK 89 89 100 100 3.6-7.0 8356/2.1=77, 2.1/9869=69...(18) HB2 GLN 111 + QD1 ILE 56 OK 67 99 75 90 5.0-7.9 11023/3.1=34...(19) QE MET 59 + QD1 ILE 56 OK 24 81 55 54 5.4-9.7 11023/1813=10...(14) HB2 LYS 34 - QD1 ILE 56 poor 14 71 30 66 6.1-12.8 8098/8261=41...(4) QE MET 11 - QD1 ILE 56 far 0 99 0 - 7.1-13.8 QE MET 113 - QD1 ILE 56 far 0 89 0 - 8.1-11.3 HB3 MET 11 - QD1 ILE 56 far 0 73 0 - 9.3-17.4 HB3 ARG 124 - QD1 ILE 56 far 0 99 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 1481 from aliabs.peaks (0.89, 0.65, 10.93 ppm; 3.94 A): 3 out of 7 assignments used, quality = 1.00: * QG2 ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.6-1.9 3.1=100 HB2 LEU 64 + QD1 ILE 56 OK 53 60 90 99 2.7-6.4 ~11010=31, 3.0/1837=30...(44) QD1 LEU 64 + QD1 ILE 56 OK 50 78 65 99 1.8-7.4 2.1/1837=36, 3.2/1821=25...(44) HB3 LEU 42 - QD1 ILE 56 far 4 81 5 - 5.3-11.7 QD1 LEU 97 - QD1 ILE 56 far 0 100 0 - 5.6-10.8 QD1 ILE 101 - QD1 ILE 56 far 0 100 0 - 7.5-10.4 QG2 ILE 101 - QD1 ILE 56 far 0 100 0 - 7.6-11.9 Violated in 0 structures by 0.00 A. Peak 1482 from aliabs.peaks (1.19, 0.65, 10.93 ppm; 5.13 A): 4 out of 9 assignments used, quality = 1.00: * HG12 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 97 97 100 100 1.6-5.8 2.1/10595=93...(40) HG13 ILE 56 + QD1 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD1 ILE 56 OK 53 99 70 77 3.5-8.3 3.2/10918=17...(28) QG2 THR 107 - QD1 ILE 56 poor 19 63 70 43 4.9-8.0 9247=9, 1447/1479=6...(14) QG2 THR 18 - QD1 ILE 56 far 10 100 10 - 3.7-16.1 HB3 LEU 108 - QD1 ILE 56 far 10 100 10 - 5.8-10.4 QG2 THR 92 - QD1 ILE 56 far 6 60 10 - 6.5-10.0 HB2 LEU 72 - QD1 ILE 56 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 1483 from aliabs.peaks (1.20, 0.65, 10.93 ppm; 5.42 A): 5 out of 8 assignments used, quality = 1.00: * HG13 ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 26 + QD1 ILE 56 OK 100 100 100 100 1.6-5.8 2.1/10428=95...(40) HG12 ILE 56 + QD1 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 QD1 LEU 69 + QD1 ILE 56 OK 52 83 85 73 3.5-8.3 3.2/10918=19...(24) QG2 THR 107 + QD1 ILE 56 OK 42 92 75 60 4.9-8.0 9247=18, 9245/3.1=10...(15) HB3 LEU 108 - QD1 ILE 56 poor 20 99 20 - 5.8-10.4 QG2 THR 18 - QD1 ILE 56 far 9 90 10 - 3.7-16.1 HB2 LEU 72 - QD1 ILE 56 far 0 87 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 1484 from aliabs.peaks (0.65, 0.65, 10.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 56 + QD1 ILE 56 OK 100 100 - 100 Peak 1485 from aliabs.peaks (4.34, 3.36, 49.79 ppm; 5.24 A): 3 out of 8 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.0-2.4 3.8=100 HA ILE 56 + HD3 PRO 57 OK 97 97 100 100 2.3-2.3 3.8=100 HA ASP 65 + HD2 PRO 57 OK 59 83 90 80 4.2-7.2 1458/4.2=27...(10) HA ASP 65 - HD3 PRO 57 poor 16 77 30 70 5.9-8.9 1458/4.2=27...(9) HA PRO 12 - HD2 PRO 57 far 0 97 0 - 8.9-18.2 HA THR 18 - HD2 PRO 57 far 0 68 0 - 9.6-20.4 HA PRO 12 - HD3 PRO 57 far 0 93 0 - 9.6-18.9 HA TYR 70 - HD2 PRO 57 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1486 from aliabs.peaks (3.36, 4.34, 56.11 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.0-2.4 3.8=100 HD3 PRO 57 + HA ILE 56 OK 99 99 100 100 2.3-2.3 3.8=100 HB3 PHE 38 - HA ILE 56 far 0 85 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1487 from aliabs.peaks (4.34, 3.37, 49.79 ppm; 5.24 A): 3 out of 8 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 97 97 100 100 2.0-2.4 3.8=100 HA ASP 65 + HD2 PRO 57 OK 55 77 90 79 4.2-7.2 1458/4.2=27...(10) HA ASP 65 - HD3 PRO 57 poor 18 83 30 71 5.9-8.9 1458/4.2=27...(9) HA PRO 12 - HD2 PRO 57 far 0 93 0 - 8.9-18.2 HA THR 18 - HD2 PRO 57 far 0 63 0 - 9.6-20.4 HA PRO 12 - HD3 PRO 57 far 0 97 0 - 9.6-18.9 HA TYR 70 - HD2 PRO 57 far 0 97 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1488 from aliabs.peaks (3.37, 4.34, 56.11 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 99 99 100 100 2.0-2.4 3.8=100 HB3 PHE 38 - HA ILE 56 far 0 68 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1489 from aliabs.peaks (4.42, 3.36, 49.79 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.6-3.6 3.6=100 HA ILE 58 + HD2 PRO 57 OK 76 85 100 89 5.2-6.1 11303/10936=38...(8) HA ILE 58 + HD3 PRO 57 OK 65 79 100 83 6.3-6.8 8270/4.2=33, 1537/2.3=33...(7) HA ASP 40 - HD2 PRO 57 far 5 98 5 - 8.3-13.8 HA ASP 40 - HD3 PRO 57 far 0 94 0 - 8.4-13.9 HB THR 18 - HD2 PRO 57 far 0 85 0 - 8.7-21.1 HB THR 18 - HD3 PRO 57 far 0 79 0 - 9.6-22.6 Violated in 0 structures by 0.00 A. Peak 1490 from aliabs.peaks (1.66, 3.36, 49.79 ppm; 6.52 A): 5 out of 18 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.9 3.0=100 HB3 LEU 64 + HD2 PRO 57 OK 60 60 100 100 4.1-7.0 ~10628=83, ~8267=83...(47) HB3 LEU 64 + HD3 PRO 57 OK 55 55 100 100 5.5-7.3 ~10628=83, ~8267=83...(47) HB2 LYS 114 + HD3 PRO 57 OK 33 95 80 43 5.4-8.6 10200/9346=34, 9870/11612=12 HB3 LEU 26 - HD2 PRO 57 poor 19 97 20 - 7.1-11.6 HB2 LYS 114 - HD2 PRO 57 far 15 99 15 - 6.3-9.8 HG LEU 97 - HD2 PRO 57 far 7 68 10 - 7.5-14.9 HB2 MET 68 - HD2 PRO 57 far 5 93 5 - 7.6-11.9 HB2 ARG 145 - HD3 PRO 57 far 5 92 5 - 7.4-23.7 HB2 LEU 95 - HD2 PRO 57 lone 3 99 35 10 6.8-12.4 9893/8255=5...(3) HD2 LYS 24 - HD2 PRO 57 far 3 60 5 - 3.7-16.3 HD2 LYS 24 - HD3 PRO 57 far 3 55 5 - 3.9-18.1 HB2 LEU 95 - HD3 PRO 57 far 0 94 0 - 8.2-13.6 HG LEU 97 - HD3 PRO 57 far 0 63 0 - 8.3-16.0 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 8.5-13.2 HB2 ARG 145 - HD2 PRO 57 far 0 97 0 - 8.8-24.8 HB2 MET 68 - HD3 PRO 57 far 0 88 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1491 from aliabs.peaks (2.19, 3.36, 49.79 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.9 3.0=100 HB2 GLN 25 + HD2 PRO 57 OK 31 92 50 67 5.3-15.0 9830/8359=39...(4) HB2 GLN 25 - HD3 PRO 57 poor 15 86 30 56 6.9-16.6 9830/8359=41...(3) HB2 MET 46 - HD3 PRO 57 far 0 97 0 - 8.6-12.0 HB2 MET 113 - HD3 PRO 57 far 0 97 0 - 8.6-12.8 HB2 MET 46 - HD2 PRO 57 far 0 100 0 - 9.6-13.3 HB2 MET 113 - HD2 PRO 57 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1492 from aliabs.peaks (1.80, 3.36, 49.79 ppm; 5.66 A): 5 out of 15 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 47 83 70 80 5.7-7.9 1414/4.7=62, 8249/4.2=37...(5) HB3 ARG 55 + HD2 PRO 57 OK 43 89 60 81 6.2-8.2 1414/4.7=62, 8249/4.2=37...(5) HB3 MET 59 + HD2 PRO 57 OK 36 78 60 76 5.8-8.7 1540/2.3=24, 1508/3.6=16...(15) HB2 LYS 24 - HD2 PRO 57 far 9 90 10 - 3.3-14.7 HB3 ARG 145 - HD3 PRO 57 far 5 94 5 - 6.9-24.1 HB2 LYS 24 - HD3 PRO 57 far 4 85 5 - 3.7-16.5 HB3 MET 59 - HD3 PRO 57 far 4 72 5 - 6.9-9.3 HG LEU 39 - HD2 PRO 57 far 0 65 0 - 7.5-11.6 HG LEU 39 - HD3 PRO 57 far 0 60 0 - 8.0-12.7 HB3 ARG 145 - HD2 PRO 57 far 0 99 0 - 8.3-24.9 HB3 MET 68 - HD2 PRO 57 far 0 76 0 - 8.9-13.0 HB2 MET 11 - HD3 PRO 57 far 0 83 0 - 9.2-21.9 HD2 LYS 34 - HD3 PRO 57 far 0 96 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 1493 from aliabs.peaks (1.52, 3.36, 49.79 ppm; 6.64 A): 2 out of 7 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HD3 PRO 57 poor 17 58 30 - 3.1-10.8 HD3 LYS 114 - HD2 PRO 57 poor 13 63 20 - 4.5-12.0 HG13 ILE 101 - HD2 PRO 57 far 0 65 0 - 9.1-13.3 HG13 ILE 101 - HD3 PRO 57 far 0 60 0 - 9.9-13.9 HB2 LEU 29 - HD2 PRO 57 far 0 92 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1494 from aliabs.peaks (3.36, 3.36, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HD2 PRO 57 OK 100 100 - 100 HD3 PRO 57 + HD3 PRO 57 OK 95 95 - 100 Peak 1495 from aliabs.peaks (3.37, 3.36, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 57 + HD2 PRO 57 OK 99 99 - 100 HD3 PRO 57 + HD3 PRO 57 OK 97 97 - 100 Reference assignment not found: HD3 PRO 57 - HD2 PRO 57 Peak 1497 from aliabs.peaks (4.42, 3.37, 49.79 ppm; 6.80 A): 4 out of 8 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 57 + HD2 PRO 57 OK 97 97 100 100 4.1-4.1 3.6=100 HA ILE 58 + HD3 PRO 57 OK 70 85 100 83 6.3-6.8 8270/4.2=33, 1537/2.3=33...(7) HA ILE 58 + HD2 PRO 57 OK 69 79 100 87 5.2-6.1 8270/4.2=33, 1537/2.3=33...(8) HA ASP 40 - HD2 PRO 57 far 5 94 5 - 8.3-13.8 HA ASP 40 - HD3 PRO 57 far 0 98 0 - 8.4-13.9 HB THR 18 - HD2 PRO 57 far 0 79 0 - 8.7-21.1 HB THR 18 - HD3 PRO 57 far 0 85 0 - 9.6-22.6 Violated in 0 structures by 0.00 A. Peak 1498 from aliabs.peaks (1.66, 3.37, 49.79 ppm; 6.52 A): 5 out of 18 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.9-4.0 3.0=100 HB3 LEU 64 + HD3 PRO 57 OK 60 60 100 100 5.5-7.3 ~10628=83, ~8267=83...(47) HB3 LEU 64 + HD2 PRO 57 OK 55 55 100 100 4.1-7.0 ~10628=83, ~8267=83...(47) HB2 LYS 114 + HD3 PRO 57 OK 37 99 80 46 5.4-8.6 10200/9346=36, 9870/11612=14 HB3 LEU 26 - HD2 PRO 57 poor 18 92 20 - 7.1-11.6 HB2 LYS 114 - HD2 PRO 57 far 14 95 15 - 6.3-9.8 HG LEU 97 - HD2 PRO 57 far 6 63 10 - 7.5-14.9 HB2 ARG 145 - HD3 PRO 57 far 5 97 5 - 7.4-23.7 HB2 MET 68 - HD2 PRO 57 far 4 88 5 - 7.6-11.9 HB2 LEU 95 - HD2 PRO 57 lone 3 94 35 10 6.8-12.4 9893/8255=5...(3) HD2 LYS 24 - HD3 PRO 57 far 3 60 5 - 3.9-18.1 HD2 LYS 24 - HD2 PRO 57 far 3 55 5 - 3.7-16.3 HB2 LEU 95 - HD3 PRO 57 far 0 99 0 - 8.2-13.6 HG LEU 97 - HD3 PRO 57 far 0 68 0 - 8.3-16.0 HB3 LEU 26 - HD3 PRO 57 far 0 97 0 - 8.5-13.2 HB2 ARG 145 - HD2 PRO 57 far 0 92 0 - 8.8-24.8 HB2 MET 68 - HD3 PRO 57 far 0 93 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1499 from aliabs.peaks (2.19, 3.37, 49.79 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.9-4.0 3.0=100 HB2 GLN 25 + HD2 PRO 57 OK 26 86 50 61 5.3-15.0 9830/8359=32...(4) HB2 GLN 25 - HD3 PRO 57 poor 16 92 30 56 6.9-16.6 9830/8359=39...(3) HB2 MET 46 - HD3 PRO 57 far 0 100 0 - 8.6-12.0 HB2 MET 113 - HD3 PRO 57 far 0 100 0 - 8.6-12.8 HB2 MET 46 - HD2 PRO 57 far 0 97 0 - 9.6-13.3 HB2 MET 113 - HD2 PRO 57 far 0 97 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1500 from aliabs.peaks (1.80, 3.37, 49.79 ppm; 5.66 A): 5 out of 15 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.3-2.7 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 50 89 70 81 5.7-7.9 1414/4.7=62, 8249/4.2=37...(5) HB3 ARG 55 + HD2 PRO 57 OK 40 83 60 81 6.2-8.2 1414/4.7=62, 8249/4.2=37...(5) HB3 MET 59 + HD2 PRO 57 OK 33 72 60 76 5.8-8.7 1540/2.3=24, 1508/3.6=16...(15) HB2 LYS 24 - HD2 PRO 57 far 8 85 10 - 3.3-14.7 HB3 ARG 145 - HD3 PRO 57 far 5 99 5 - 6.9-24.1 HB2 LYS 24 - HD3 PRO 57 far 5 90 5 - 3.7-16.5 HB3 MET 59 - HD3 PRO 57 far 4 78 5 - 6.9-9.3 HG LEU 39 - HD2 PRO 57 far 0 60 0 - 7.5-11.6 HG LEU 39 - HD3 PRO 57 far 0 65 0 - 8.0-12.7 HB3 ARG 145 - HD2 PRO 57 far 0 94 0 - 8.3-24.9 HB3 MET 68 - HD2 PRO 57 far 0 70 0 - 8.9-13.0 HB2 MET 11 - HD3 PRO 57 far 0 89 0 - 9.2-21.9 HD2 LYS 34 - HD3 PRO 57 far 0 99 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 1501 from aliabs.peaks (1.52, 3.37, 49.79 ppm; 6.64 A): 2 out of 7 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.3-2.7 2.3=100 HD3 LYS 114 - HD3 PRO 57 poor 19 63 30 - 3.1-10.8 HD3 LYS 114 - HD2 PRO 57 poor 12 58 20 - 4.5-12.0 HG13 ILE 101 - HD2 PRO 57 far 0 60 0 - 9.1-13.3 HG13 ILE 101 - HD3 PRO 57 far 0 65 0 - 9.9-13.9 HB2 LEU 29 - HD2 PRO 57 far 0 86 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1502 from aliabs.peaks (3.36, 3.37, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 57 + HD3 PRO 57 OK 99 99 - 100 HD2 PRO 57 + HD2 PRO 57 OK 97 97 - 100 Reference assignment not found: HD2 PRO 57 - HD3 PRO 57 Peak 1503 from aliabs.peaks (3.37, 3.37, 49.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HD3 PRO 57 OK 100 100 - 100 HD2 PRO 57 + HD2 PRO 57 OK 95 95 - 100 Peak 1505 from aliabs.peaks (4.42, 4.42, 62.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 57 + HA PRO 57 OK 100 100 - 100 Peak 1506 from aliabs.peaks (1.66, 4.42, 62.46 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 64 - HA PRO 57 far 0 60 0 - 5.6-7.2 HB2 ARG 145 - HA PRO 57 far 0 97 0 - 7.3-25.1 HD2 LYS 24 - HA PRO 57 far 0 60 0 - 7.4-19.1 HB2 LYS 114 - HA PRO 57 far 0 99 0 - 7.7-11.8 HG LEU 97 - HA PRO 57 far 0 68 0 - 8.0-15.3 HB2 LEU 95 - HA PRO 57 far 0 99 0 - 9.4-14.9 HB3 LEU 26 - HA PRO 57 far 0 97 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1507 from aliabs.peaks (2.19, 4.42, 62.46 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLN 25 - HA PRO 57 far 0 92 0 - 7.8-16.8 Violated in 0 structures by 0.00 A. Peak 1508 from aliabs.peaks (1.80, 4.42, 62.46 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 ARG 55 - HA PRO 57 lone 11 89 65 19 5.0-7.6 8249/10425=8, 1500/3.6=7 HB3 MET 59 - HA PRO 57 far 8 78 10 - 5.4-8.1 HB3 ARG 145 - HA PRO 57 far 5 99 5 - 6.1-25.3 HB2 MET 11 - HA PRO 57 far 0 89 0 - 6.2-20.0 HB2 LYS 24 - HA PRO 57 far 0 90 0 - 6.4-17.3 Violated in 0 structures by 0.00 A. Peak 1509 from aliabs.peaks (1.52, 4.42, 62.46 ppm; 5.19 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HD3 LYS 114 - HA PRO 57 far 6 63 10 - 5.1-13.2 HG13 ILE 101 - HA PRO 57 far 0 65 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1510 from aliabs.peaks (3.36, 4.42, 62.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1511 from aliabs.peaks (3.37, 4.42, 62.46 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 57 + HA PRO 57 OK 99 99 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1513 from aliabs.peaks (4.42, 1.66, 31.82 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 + HB2 PRO 57 OK 46 85 85 64 4.1-6.0 ~10427=13, ~1554=11...(13) HA ASP 30 - HB VAL 71 far 0 63 0 - 7.2-15.7 HB THR 18 - HB2 PRO 57 far 0 85 0 - 9.3-22.0 Violated in 0 structures by 0.00 A. Peak 1514 from aliabs.peaks (1.66, 1.66, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 57 + HB2 PRO 57 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 92 92 - 100 Peak 1515 from aliabs.peaks (2.19, 1.66, 31.82 ppm; 3.53 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 + HB VAL 71 OK 22 89 25 100 4.7-6.8 8632/2.1=64, ~8643=43...(18) HB2 GLN 25 - HB2 PRO 57 far 0 92 0 - 6.0-17.2 HB2 MET 113 - HB2 PRO 57 far 0 100 0 - 9.1-14.7 HB2 GLN 25 - HB VAL 71 far 0 84 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 1516 from aliabs.peaks (1.80, 1.66, 31.82 ppm; 3.45 A): 4 out of 15 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 MET 68 + HB VAL 71 OK 47 68 70 100 3.2-5.5 ~8506=28, ~8506=28...(34) HB3 LEU 72 + HB VAL 71 OK 32 91 35 100 4.0-5.9 3.4/2091=42, 9895/2.1=25...(40) HG LEU 72 + HB VAL 71 OK 24 82 30 98 4.2-6.5 ~10171=34, 9901/2.1=30...(24) HB3 MET 59 - HB2 PRO 57 far 12 78 15 - 4.2-7.6 HD3 LYS 34 - HB VAL 71 far 5 95 5 - 4.9-17.6 HD2 LYS 34 - HB VAL 71 far 5 94 5 - 4.0-17.5 HB2 LYS 24 - HB2 PRO 57 far 0 90 0 - 5.1-17.4 HB2 ARG 124 - HB VAL 71 far 0 88 0 - 5.2-9.2 HB2 LYS 24 - HB VAL 71 far 0 82 0 - 5.6-15.8 HB3 ARG 145 - HB2 PRO 57 far 0 99 0 - 5.7-24.2 HB2 MET 11 - HB2 PRO 57 far 0 89 0 - 6.7-20.9 HB3 ARG 55 - HB2 PRO 57 far 0 89 0 - 6.8-10.0 HG LEU 39 - HB VAL 71 far 0 58 0 - 8.1-13.4 HB3 MET 68 - HB2 PRO 57 far 0 76 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 1517 from aliabs.peaks (1.52, 1.66, 31.82 ppm; 4.35 A): 1 out of 9 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 29 - HB VAL 71 far 8 84 10 - 5.0-10.9 HD3 LYS 114 - HB2 PRO 57 far 3 63 5 - 5.1-12.3 HG2 LYS 34 - HB VAL 71 far 0 88 0 - 6.1-18.4 HG13 ILE 101 - HB2 PRO 57 far 0 65 0 - 6.6-12.2 HG3 LYS 76 - HB VAL 71 far 0 85 0 - 7.8-9.7 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 8.0-10.0 HG2 LYS 93 - HB VAL 71 far 0 72 0 - 8.2-14.3 HB2 LYS 123 - HB VAL 71 far 0 94 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 1518 from aliabs.peaks (3.36, 1.66, 31.82 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 99 99 100 100 3.0-3.9 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 77 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 1519 from aliabs.peaks (3.37, 1.66, 31.82 ppm; 5.75 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 99 99 100 100 3.9-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 61 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 1521 from aliabs.peaks (4.42, 2.19, 31.82 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HA ILE 58 - HB3 PRO 57 far 13 85 15 - 4.3-6.1 HA ASP 40 - HB2 MET 46 far 0 97 0 - 9.7-11.3 HB THR 18 - HB3 PRO 57 far 0 85 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 1522 from aliabs.peaks (1.66, 2.19, 31.82 ppm; 3.68 A): 1 out of 13 assignments used, quality = 1.00: * HB2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 114 - HB2 MET 46 poor 16 98 30 54 4.4-8.6 10490/1084=37...(6) HB3 LEU 64 - HB3 PRO 57 poor 12 60 20 - 4.5-6.8 HB2 ARG 145 - HB3 PRO 57 far 0 97 0 - 5.6-23.2 HD2 LYS 48 - HB2 MET 46 far 0 98 0 - 6.5-9.3 HG LEU 97 - HB3 PRO 57 far 0 68 0 - 6.6-14.8 HD2 LYS 24 - HB3 PRO 57 far 0 60 0 - 6.7-19.5 HB2 LYS 114 - HB3 PRO 57 far 0 99 0 - 6.9-10.3 HD3 LYS 48 - HB2 MET 46 far 0 91 0 - 7.0-9.3 HG13 ILE 136 - HB2 MET 46 far 0 97 0 - 7.5-14.1 HG2 ARG 140 - HB2 MET 46 far 0 99 0 - 8.2-16.4 HB2 LEU 95 - HB3 PRO 57 far 0 99 0 - 8.3-14.0 HB3 LEU 26 - HB3 PRO 57 far 0 97 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 1523 from aliabs.peaks (2.19, 2.19, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 57 + HB3 PRO 57 OK 100 100 - 100 HB2 MET 46 + HB2 MET 46 OK 100 100 - 100 Peak 1524 from aliabs.peaks (1.80, 2.19, 31.82 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 145 - HB3 PRO 57 far 5 99 5 - 4.6-23.4 HB2 LYS 24 - HB3 PRO 57 far 5 90 5 - 5.0-17.9 HB3 MET 59 - HB3 PRO 57 far 0 78 0 - 5.5-7.9 HB3 ARG 55 - HB3 PRO 57 far 0 89 0 - 6.6-9.3 HB2 MET 11 - HB3 PRO 57 far 0 89 0 - 7.2-20.5 HG2 PRO 57 - HB2 MET 46 far 0 100 0 - 9.4-14.2 HG LEU 39 - HB2 MET 46 far 0 64 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1525 from aliabs.peaks (1.52, 2.19, 31.82 ppm; 5.28 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 114 - HB3 PRO 57 far 9 63 15 - 3.8-11.3 HD3 LYS 114 - HB2 MET 46 far 3 62 5 - 6.6-10.5 HG13 ILE 101 - HB3 PRO 57 far 0 65 0 - 7.9-12.0 HB2 GLU 122 - HB2 MET 46 far 0 96 0 - 8.1-13.6 HB2 LYS 123 - HB2 MET 46 far 0 99 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1526 from aliabs.peaks (3.36, 2.19, 31.82 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.0-3.9 3.0=100 HB3 PHE 38 - HB2 MET 46 far 4 84 5 - 7.5-16.4 HD3 PRO 57 - HB2 MET 46 far 0 98 0 - 8.6-12.0 HD2 PRO 57 - HB2 MET 46 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1527 from aliabs.peaks (3.37, 2.19, 31.82 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.9-4.0 3.0=100 HB3 PHE 38 - HB2 MET 46 far 3 67 5 - 7.5-16.4 HD3 PRO 57 - HB2 MET 46 far 0 100 0 - 8.6-12.0 HD2 PRO 57 - HB2 MET 46 far 0 98 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1529 from aliabs.peaks (4.42, 1.80, 27.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 poor 16 85 25 77 5.3-6.9 1513/2.3=30, 1537/1.8=22...(9) Violated in 0 structures by 0.00 A. Peak 1530 from aliabs.peaks (1.66, 1.80, 27.60 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 64 + HG2 PRO 57 OK 54 60 90 100 2.9-5.9 3.1/8267=66, ~10628=42...(38) HB2 LYS 114 - HG2 PRO 57 far 5 99 5 - 5.6-9.4 HD2 LYS 24 - HG2 PRO 57 far 3 60 5 - 4.9-18.0 HG LEU 97 - HG2 PRO 57 far 0 68 0 - 6.5-14.2 HB2 ARG 145 - HG2 PRO 57 far 0 97 0 - 6.5-22.7 HB2 LEU 95 - HG2 PRO 57 far 0 99 0 - 6.6-11.9 HB3 LEU 26 - HG2 PRO 57 far 0 97 0 - 7.2-14.0 HB2 MET 68 - HG2 PRO 57 far 0 93 0 - 8.0-12.3 HG3 LYS 34 - HG2 PRO 57 far 0 60 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 1531 from aliabs.peaks (2.19, 1.80, 27.60 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 25 - HG2 PRO 57 far 9 92 10 - 5.6-17.3 HB2 MET 113 - HG2 PRO 57 far 0 100 0 - 7.7-12.1 HB2 MET 46 - HG2 PRO 57 far 0 100 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 1532 from aliabs.peaks (1.80, 1.80, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 57 + HG2 PRO 57 OK 100 100 - 100 Peak 1533 from aliabs.peaks (1.52, 1.80, 27.60 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 114 - HG2 PRO 57 far 9 63 15 - 2.9-11.2 HG13 ILE 101 - HG2 PRO 57 far 0 65 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 1534 from aliabs.peaks (3.36, 1.80, 27.60 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1535 from aliabs.peaks (3.37, 1.80, 27.60 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1537 from aliabs.peaks (4.42, 1.52, 27.60 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-4.0 3.8=100 HA ILE 58 + HG3 PRO 57 OK 65 85 100 76 4.6-6.8 1513/2.3=32...(7) HB THR 18 - HG3 PRO 57 far 0 85 0 - 9.3-21.3 Violated in 0 structures by 0.00 A. Peak 1538 from aliabs.peaks (1.66, 1.52, 27.60 ppm; 3.97 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 64 + HG3 PRO 57 OK 60 60 100 100 2.7-4.9 3.1/11012=62...(42) HG LEU 97 - HG3 PRO 57 far 3 68 5 - 5.4-13.0 HD2 LYS 24 - HG3 PRO 57 far 3 60 5 - 5.4-16.6 HB2 LEU 95 - HG3 PRO 57 far 0 99 0 - 6.3-12.5 HB2 LYS 114 - HG3 PRO 57 far 0 99 0 - 7.1-10.6 HB2 MET 68 - HG3 PRO 57 far 0 93 0 - 7.3-11.1 HB3 LEU 26 - HG3 PRO 57 far 0 97 0 - 8.0-12.7 HB2 ARG 145 - HG3 PRO 57 far 0 97 0 - 8.0-24.4 HD3 LYS 93 - HG3 PRO 57 far 0 99 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1539 from aliabs.peaks (2.19, 1.52, 27.60 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 25 - HG3 PRO 57 far 14 92 15 - 4.4-15.8 HB2 MET 113 - HG3 PRO 57 far 0 100 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 1540 from aliabs.peaks (1.80, 1.52, 27.60 ppm; 4.04 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 59 + HG3 PRO 57 OK 32 78 65 63 4.1-6.9 11011/11012=21...(16) HB2 LYS 24 - HG3 PRO 57 far 5 90 5 - 3.2-15.2 HB3 ARG 145 - HG3 PRO 57 far 0 99 0 - 7.3-24.3 HB3 ARG 55 - HG3 PRO 57 far 0 89 0 - 7.8-9.8 HB3 MET 68 - HG3 PRO 57 far 0 76 0 - 8.5-12.7 HB2 MET 11 - HG3 PRO 57 far 0 89 0 - 8.8-19.4 HG LEU 39 - HG3 PRO 57 far 0 65 0 - 9.0-13.5 HD2 LYS 34 - HG3 PRO 57 far 0 99 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 1541 from aliabs.peaks (1.52, 1.52, 27.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 57 + HG3 PRO 57 OK 100 100 - 100 Peak 1542 from aliabs.peaks (3.36, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from aliabs.peaks (3.37, 1.52, 27.60 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 99 99 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from aliabs.peaks (4.43, 4.43, 57.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 58 + HA ILE 58 OK 100 100 - 100 Peak 1547 from aliabs.peaks (1.73, 4.43, 57.91 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + HA ILE 58 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 PRO 12 - HA ILE 58 poor 16 65 25 - 3.5-12.7 HB3 LEU 95 - HA ILE 58 far 0 60 0 - 6.5-14.2 HG LEU 66 - HA ILE 58 far 0 60 0 - 7.4-11.8 HG LEU 95 - HA ILE 58 far 0 65 0 - 7.6-12.5 Violated in 0 structures by 0.00 A. Peak 1548 from aliabs.peaks (0.57, 4.43, 57.91 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 58 + HA ILE 58 OK 100 100 100 100 2.0-2.6 3.2=100 QD1 ILE 58 + HA ILE 58 OK 65 65 100 99 1.6-2.4 4.1=81, 3.1/1562=69...(11) Violated in 0 structures by 0.00 A. Peak 1549 from aliabs.peaks (1.24, 4.43, 57.91 ppm; 5.63 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 2.8-3.4 4.1=100 HG13 ILE 58 + HA ILE 58 OK 99 99 100 100 3.3-4.0 4.1=100 HG2 LYS 61 - HA ILE 58 poor 19 93 20 - 6.4-9.7 QG2 THR 107 - HA ILE 58 lone 12 71 90 19 4.3-7.3 9865/4.8=13...(3) HG12 ILE 101 - HA ILE 58 far 10 98 10 - 6.2-11.7 QG2 THR 102 - HA ILE 58 far 6 63 10 - 6.8-13.4 HB3 LEU 97 - HA ILE 58 lone 5 76 45 15 4.4-11.6 3203/4.8=13 HG3 LYS 61 - HA ILE 58 far 0 81 0 - 7.7-9.0 QG2 THR 99 - HA ILE 58 far 0 65 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1550 from aliabs.peaks (1.25, 4.43, 57.91 ppm; 5.64 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.3-4.0 4.1=100 HG12 ILE 58 + HA ILE 58 OK 99 99 100 100 2.8-3.4 4.1=100 HG2 LYS 61 - HA ILE 58 poor 20 99 20 - 6.4-9.7 HG12 ILE 101 - HA ILE 58 far 9 92 10 - 6.2-11.7 QG2 THR 102 - HA ILE 58 far 8 78 10 - 6.8-13.4 HB3 LEU 97 - HA ILE 58 lone 7 89 45 18 4.4-11.6 3203/4.8=17 HG3 LYS 61 - HA ILE 58 far 0 92 0 - 7.7-9.0 QG2 THR 99 - HA ILE 58 far 0 81 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1551 from aliabs.peaks (0.54, 4.43, 57.91 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 58 + HA ILE 58 OK 100 100 100 100 1.6-2.4 1586=69, 3.1/1562=59...(12) QG2 ILE 58 + HA ILE 58 OK 65 65 100 100 2.0-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 1554 from aliabs.peaks (4.43, 1.73, 38.88 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 58 + HB ILE 58 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 57 + HB ILE 58 OK 76 85 100 89 4.4-5.3 1554=37, 1586/3.2=28...(13) HB THR 18 - HB ILE 58 far 5 100 5 - 5.3-19.4 Violated in 0 structures by 0.00 A. Peak 1555 from aliabs.peaks (1.73, 1.73, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 58 + HB ILE 58 OK 100 100 - 100 Peak 1556 from aliabs.peaks (0.57, 1.73, 38.88 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 58 + HB ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HB ILE 58 OK 65 65 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1557 from aliabs.peaks (1.24, 1.73, 38.88 ppm; 4.69 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HG13 ILE 58 + HB ILE 58 OK 99 99 100 100 2.4-2.8 2.9=100 QG2 THR 107 - HB ILE 58 far 7 71 10 - 3.2-8.0 QG2 THR 102 - HB ILE 58 far 6 63 10 - 5.7-12.7 HG2 LYS 61 - HB ILE 58 far 5 93 5 - 6.1-8.7 HB3 LEU 97 - HB ILE 58 far 0 76 0 - 6.3-12.5 HG3 LYS 61 - HB ILE 58 far 0 81 0 - 6.4-9.4 HG12 ILE 101 - HB ILE 58 far 0 98 0 - 6.8-11.8 QG2 THR 99 - HB ILE 58 far 0 65 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1558 from aliabs.peaks (1.25, 1.73, 38.88 ppm; 4.69 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.8 2.9=100 HG12 ILE 58 + HB ILE 58 OK 99 99 100 100 2.3-2.5 2.9=100 QG2 THR 102 - HB ILE 58 far 8 78 10 - 5.7-12.7 HG2 LYS 61 - HB ILE 58 far 5 99 5 - 6.1-8.7 HB3 LEU 97 - HB ILE 58 far 0 89 0 - 6.3-12.5 HG3 LYS 61 - HB ILE 58 far 0 92 0 - 6.4-9.4 HG12 ILE 101 - HB ILE 58 far 0 92 0 - 6.8-11.8 QG2 THR 99 - HB ILE 58 far 0 81 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1559 from aliabs.peaks (0.54, 1.73, 38.88 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 58 + HB ILE 58 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 58 + HB ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1562 from aliabs.peaks (4.43, 0.57, 16.74 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.0-2.6 3.2=96, 1552/1568=40...(14) HB THR 18 - QG2 ILE 58 far 5 100 5 - 3.2-14.4 HA PRO 57 - QG2 ILE 58 far 0 85 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1563 from aliabs.peaks (1.73, 0.57, 16.74 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 12 - QG2 ILE 58 poor 16 65 25 - 1.7-10.9 HB3 LEU 95 - QG2 ILE 58 far 0 60 0 - 7.0-13.4 HG LEU 95 - QG2 ILE 58 far 0 65 0 - 7.9-12.2 HG LEU 66 - QG2 ILE 58 far 0 60 0 - 8.5-12.4 HD2 LYS 93 - QG2 ILE 58 far 0 71 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 1564 from aliabs.peaks (0.57, 0.57, 16.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 58 + QG2 ILE 58 OK 100 100 - 100 Peak 1565 from aliabs.peaks (1.24, 0.57, 16.74 ppm; 3.51 A): 4 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.0-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 99 99 100 100 2.0-2.4 3.2=100 HG2 LYS 61 + QG2 ILE 58 OK 58 93 65 96 3.9-5.9 3.8/8279=47, 4.9/8295=32...(13) HG3 LYS 61 + QG2 ILE 58 OK 27 81 35 96 4.0-6.2 3.8/8279=47, 4.9/8295=32...(15) QG2 THR 107 - QG2 ILE 58 far 4 71 5 - 4.4-7.2 QG2 THR 102 - QG2 ILE 58 far 3 63 5 - 4.9-11.2 HB3 LEU 97 - QG2 ILE 58 far 0 76 0 - 5.1-10.2 HG12 ILE 101 - QG2 ILE 58 far 0 98 0 - 5.1-9.8 QG2 THR 99 - QG2 ILE 58 far 0 65 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 1566 from aliabs.peaks (1.25, 0.57, 16.74 ppm; 3.51 A): 4 out of 8 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.0-2.4 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 99 99 100 100 3.0-3.2 3.2=100 HG2 LYS 61 + QG2 ILE 58 OK 62 99 65 96 3.9-5.9 3.8/8279=47, 4.9/8295=32...(13) HG3 LYS 61 + QG2 ILE 58 OK 31 92 35 96 4.0-6.2 3.8/8279=47, 4.9/8295=32...(15) QG2 THR 102 - QG2 ILE 58 far 4 78 5 - 4.9-11.2 HB3 LEU 97 - QG2 ILE 58 far 0 89 0 - 5.1-10.2 HG12 ILE 101 - QG2 ILE 58 far 0 92 0 - 5.1-9.8 QG2 THR 99 - QG2 ILE 58 far 0 81 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 1567 from aliabs.peaks (0.54, 0.57, 16.74 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QG2 ILE 58 + QG2 ILE 58 OK 65 65 - 100 Reference assignment not found: QD1 ILE 58 - QG2 ILE 58 Peak 1570 from aliabs.peaks (4.43, 1.24, 26.45 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.8-3.4 4.1=100 HA ILE 58 + HG13 ILE 58 OK 98 98 100 100 3.3-4.0 4.1=100 HA PRO 57 + HG12 ILE 58 OK 80 85 100 94 3.2-4.8 ~10419=45, 1554/2.9=43...(9) HA PRO 57 + HG13 ILE 58 OK 76 81 100 94 4.7-6.4 ~10419=45, 1554/2.9=43...(9) HB THR 18 - HG13 ILE 58 far 15 98 15 - 3.1-17.6 HB THR 18 - HG12 ILE 58 far 5 100 5 - 4.2-19.0 Violated in 0 structures by 0.00 A. Peak 1571 from aliabs.peaks (1.73, 1.24, 26.45 ppm; 4.79 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.3-2.5 2.9=100 HB ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.4-2.8 2.9=100 HB2 PRO 12 - HG12 ILE 58 far 10 65 15 - 4.4-14.7 HB2 PRO 12 - HG13 ILE 58 far 9 61 15 - 3.6-14.0 HG LEU 66 - HG12 ILE 58 far 0 60 0 - 7.3-13.3 HG LEU 66 - HG13 ILE 58 far 0 56 0 - 8.9-14.2 HB3 LEU 95 - HG12 ILE 58 far 0 60 0 - 9.2-17.2 HB3 LEU 95 - HG13 ILE 58 far 0 56 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 1572 from aliabs.peaks (0.57, 1.24, 26.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HG12 ILE 58 OK 100 100 100 100 3.0-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.0-2.4 3.2=100 QD1 ILE 58 + HG12 ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1573 from aliabs.peaks (1.24, 1.24, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 58 + HG12 ILE 58 OK 100 100 - 100 HG13 ILE 58 + HG13 ILE 58 OK 97 97 - 100 Peak 1574 from aliabs.peaks (1.25, 1.24, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 58 + HG12 ILE 58 OK 99 99 - 100 HG13 ILE 58 + HG13 ILE 58 OK 98 98 - 100 Reference assignment not found: HG13 ILE 58 - HG12 ILE 58 Peak 1575 from aliabs.peaks (0.54, 1.24, 26.45 ppm; 4.24 A): 4 out of 4 assignments used, quality = 1.00: * QD1 ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG12 ILE 58 OK 65 65 100 100 3.0-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.0-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 1578 from aliabs.peaks (4.43, 1.25, 26.45 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA ILE 58 + HG13 ILE 58 OK 100 100 100 100 3.3-4.0 4.1=100 HA ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.8-3.4 4.1=100 HA PRO 57 + HG13 ILE 58 OK 80 85 100 94 4.7-6.4 ~10419=45, 1554/2.9=43...(9) HA PRO 57 + HG12 ILE 58 OK 76 81 100 94 3.2-4.8 ~10419=45, 1554/2.9=43...(9) HB THR 18 - HG13 ILE 58 far 15 100 15 - 3.1-17.6 HB THR 18 - HG12 ILE 58 far 5 98 5 - 4.2-19.0 Violated in 0 structures by 0.00 A. Peak 1579 from aliabs.peaks (1.73, 1.25, 26.45 ppm; 4.79 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-2.8 2.9=100 HB ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.3-2.5 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 10 65 15 - 3.6-14.0 HB2 PRO 12 - HG12 ILE 58 far 9 61 15 - 4.4-14.7 HG LEU 66 - HG12 ILE 58 far 0 56 0 - 7.3-13.3 HG LEU 66 - HG13 ILE 58 far 0 60 0 - 8.9-14.2 HB3 LEU 95 - HG12 ILE 58 far 0 56 0 - 9.2-17.2 HB3 LEU 95 - HG13 ILE 58 far 0 60 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 1580 from aliabs.peaks (0.57, 1.25, 26.45 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: * QG2 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.0-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 98 98 100 100 3.0-3.2 3.2=100 QD1 ILE 58 + HG13 ILE 58 OK 65 65 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 61 61 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1581 from aliabs.peaks (1.24, 1.25, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 58 + HG13 ILE 58 OK 99 99 - 100 HG12 ILE 58 + HG12 ILE 58 OK 98 98 - 100 Reference assignment not found: HG12 ILE 58 - HG13 ILE 58 Peak 1582 from aliabs.peaks (1.25, 1.25, 26.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 58 + HG13 ILE 58 OK 100 100 - 100 HG12 ILE 58 + HG12 ILE 58 OK 97 97 - 100 Peak 1583 from aliabs.peaks (0.54, 1.25, 26.45 ppm; 4.24 A): 4 out of 4 assignments used, quality = 1.00: * QD1 ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.1-2.1 2.1=100 QG2 ILE 58 + HG13 ILE 58 OK 65 65 100 100 2.0-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 61 61 100 100 3.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1586 from aliabs.peaks (4.43, 0.54, 10.83 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 58 + QD1 ILE 58 OK 99 100 100 99 1.6-2.4 4.1=58, 1562/3.1=57...(12) HA PRO 57 + QD1 ILE 58 OK 54 85 85 75 2.6-5.2 3.6/1585=30, 1554/3.2=16...(12) HB THR 18 - QD1 ILE 58 far 5 100 5 - 2.0-14.3 Violated in 0 structures by 0.00 A. Peak 1587 from aliabs.peaks (1.73, 0.54, 10.83 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 58 + QD1 ILE 58 OK 100 100 100 100 3.1-3.2 3.2=100 HB2 PRO 12 - QD1 ILE 58 poor 13 65 20 - 1.8-11.0 HB3 LEU 95 - QD1 ILE 58 far 0 60 0 - 6.1-13.4 HG LEU 66 - QD1 ILE 58 far 0 60 0 - 6.2-9.8 HG LEU 95 - QD1 ILE 58 far 0 65 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 1588 from aliabs.peaks (0.57, 0.54, 10.83 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: QD1 ILE 58 + QD1 ILE 58 OK 65 65 - 100 Reference assignment not found: QG2 ILE 58 - QD1 ILE 58 Peak 1589 from aliabs.peaks (1.24, 0.54, 10.83 ppm; 4.01 A): 2 out of 9 assignments used, quality = 1.00: * HG12 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 58 + QD1 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 THR 107 - QD1 ILE 58 far 7 71 10 - 4.2-7.8 HB3 LEU 97 - QD1 ILE 58 far 0 76 0 - 5.6-11.6 HG2 LYS 61 - QD1 ILE 58 far 0 93 0 - 6.0-8.6 HG12 ILE 101 - QD1 ILE 58 far 0 98 0 - 6.8-11.8 HG3 LYS 61 - QD1 ILE 58 far 0 81 0 - 6.8-8.7 QG2 THR 102 - QD1 ILE 58 far 0 63 0 - 6.9-12.7 QG2 THR 99 - QD1 ILE 58 far 0 65 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1590 from aliabs.peaks (1.25, 0.54, 10.83 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 58 + QD1 ILE 58 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 58 + QD1 ILE 58 OK 99 99 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - QD1 ILE 58 far 0 89 0 - 5.6-11.6 HG2 LYS 61 - QD1 ILE 58 far 0 99 0 - 6.0-8.6 HG12 ILE 101 - QD1 ILE 58 far 0 92 0 - 6.8-11.8 HG3 LYS 61 - QD1 ILE 58 far 0 92 0 - 6.8-8.7 QG2 THR 102 - QD1 ILE 58 far 0 78 0 - 6.9-12.7 QG2 THR 99 - QD1 ILE 58 far 0 81 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1591 from aliabs.peaks (0.54, 0.54, 10.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 58 + QD1 ILE 58 OK 100 100 - 100 Peak 1594 from aliabs.peaks (4.57, 4.57, 54.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 59 + HA MET 59 OK 100 100 - 100 Peak 1595 from aliabs.peaks (1.91, 4.57, 54.70 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 101 + HA MET 59 OK 46 99 50 94 3.8-7.5 2.1/10140=41...(30) HB2 GLN 62 - HA MET 59 far 9 92 10 - 5.2-7.7 HG3 PRO 12 - HA MET 59 lone 2 97 25 8 1.8-15.2 11136/10411=4 HB3 GLN 111 - HA MET 59 far 0 93 0 - 6.0-9.9 HB3 LYS 24 - HA MET 59 far 0 93 0 - 6.7-15.6 HB3 LYS 93 - HA MET 59 far 0 81 0 - 8.4-14.9 HB3 LEU 69 - HA MET 59 far 0 99 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1596 from aliabs.peaks (1.78, 4.57, 54.70 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 12 - HA MET 59 lone 1 85 25 3 3.3-15.1 2.3/1595=1 HG2 PRO 57 - HA MET 59 far 0 78 0 - 5.9-8.4 HG LEU 95 - HA MET 59 far 0 85 0 - 6.9-12.5 HB3 ARG 145 - HA MET 59 far 0 93 0 - 9.0-27.6 HB3 ARG 55 - HA MET 59 far 0 100 0 - 9.3-14.5 HG LEU 66 - HA MET 59 far 0 89 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 1597 from aliabs.peaks (2.40, 4.57, 54.70 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HG3 MET 11 - HA MET 59 far 0 71 0 - 6.9-18.1 HG2 GLN 25 - HA MET 59 far 0 68 0 - 9.3-15.4 HB ILE 91 - HA MET 59 far 0 99 0 - 9.8-12.9 HG3 GLN 25 - HA MET 59 far 0 100 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1598 from aliabs.peaks (2.40, 4.57, 54.70 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HG3 MET 11 - HA MET 59 far 0 63 0 - 6.9-18.1 HG2 GLN 25 - HA MET 59 far 0 60 0 - 9.3-15.4 HB ILE 91 - HA MET 59 far 0 100 0 - 9.8-12.9 HG3 GLN 25 - HA MET 59 far 0 100 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1599 from aliabs.peaks (2.01, 4.57, 54.70 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HA MET 59 OK 100 100 100 100 1.8-4.7 4.6=96, 1607/3.0=72...(18) HB2 GLN 111 - HA MET 59 far 5 93 5 - 5.9-9.5 QE MET 11 - HA MET 59 lone 3 95 30 9 3.2-11.8 10591/4.9=8 HB VAL 63 - HA MET 59 far 0 100 0 - 6.4-9.0 HB ILE 56 - HA MET 59 far 0 81 0 - 8.6-10.4 Violated in 2 structures by 0.01 A. Peak 1602 from aliabs.peaks (4.57, 1.91, 35.50 ppm; 5.08 A): 3 out of 5 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 97 + HB2 MET 59 OK 98 100 100 99 1.7-5.9 2.9/10127=46...(25) HA PRO 98 + HB2 MET 59 OK 47 85 85 66 4.2-7.4 8311/4.8=21, 6551/4.1=11...(13) HA HIS 10 - HB2 MET 59 far 0 87 0 - 9.2-19.6 HA GLU 28 - HB2 MET 59 far 0 87 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1603 from aliabs.peaks (1.91, 1.91, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 59 + HB2 MET 59 OK 100 100 - 100 Peak 1604 from aliabs.peaks (1.78, 1.91, 35.50 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 59 + HB2 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 12 - HB2 MET 59 far 13 85 15 - 4.8-13.6 HG LEU 95 - HB2 MET 59 poor 11 85 25 53 4.6-9.5 2.1/9072=19, ~3163=8...(15) HG2 PRO 57 - HB2 MET 59 far 0 78 0 - 5.9-8.6 HG LEU 66 - HB2 MET 59 far 0 89 0 - 8.7-12.8 HG LEU 72 - HB2 MET 59 far 0 99 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 1605 from aliabs.peaks (2.40, 1.91, 35.50 ppm; 6.23 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 3 68 5 - 7.5-14.9 HG3 MET 11 - HB2 MET 59 far 0 71 0 - 7.8-16.4 HB ILE 91 - HB2 MET 59 far 0 99 0 - 8.1-11.6 HG3 GLN 25 - HB2 MET 59 far 0 100 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 1606 from aliabs.peaks (2.40, 1.91, 35.50 ppm; 6.23 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + HB2 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 3 60 5 - 7.5-14.9 HG3 MET 11 - HB2 MET 59 far 0 63 0 - 7.8-16.4 HB ILE 91 - HB2 MET 59 far 0 100 0 - 8.1-11.6 HG3 GLN 25 - HB2 MET 59 far 0 100 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 1607 from aliabs.peaks (2.01, 1.91, 35.50 ppm; 5.73 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB2 MET 59 OK 100 100 100 100 1.9-4.0 4.2=100 HB VAL 63 - HB2 MET 59 poor 17 100 30 58 4.8-8.8 6547/3.9=20, 1615/1.8=16...(6) HB2 GLN 111 - HB2 MET 59 far 14 93 15 - 6.3-10.7 HB ILE 56 - HB2 MET 59 far 4 81 5 - 7.0-10.9 QE MET 11 - HB2 MET 59 lone 2 95 50 4 4.1-10.6 1599/3.0=2 Violated in 0 structures by 0.00 A. Peak 1610 from aliabs.peaks (4.57, 1.78, 35.50 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 97 + HB3 MET 59 OK 94 100 100 95 2.4-5.8 ~10127=46, 1602/1.8=31...(20) HA PRO 98 - HB3 MET 59 poor 13 85 30 51 5.3-7.7 8311/4.8=17, 1602/1.8=15...(9) Violated in 0 structures by 0.00 A. Peak 1611 from aliabs.peaks (1.91, 1.78, 35.50 ppm; 4.14 A): 2 out of 9 assignments used, quality = 1.00: * HB2 MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 101 + HB3 MET 59 OK 24 99 25 98 3.5-9.5 ~10140=21, 1595/3.0=19...(37) HG3 PRO 12 - HB3 MET 59 poor 19 97 20 - 4.7-14.2 HB2 GLN 62 - HB3 MET 59 poor 18 92 20 - 4.3-7.3 HB3 LYS 24 - HB3 MET 59 far 14 93 15 - 3.9-13.0 HB3 GLN 111 - HB3 MET 59 far 5 93 5 - 5.4-9.6 HB3 LEU 69 - HB3 MET 59 far 0 99 0 - 6.6-11.6 HB3 LYS 93 - HB3 MET 59 far 0 81 0 - 7.3-12.2 QE MET 68 - HB3 MET 59 far 0 100 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 1612 from aliabs.peaks (1.78, 1.78, 35.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 59 + HB3 MET 59 OK 100 100 - 100 Peak 1613 from aliabs.peaks (2.40, 1.78, 35.50 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 poor 17 68 25 - 7.0-13.2 HB ILE 91 - HB3 MET 59 far 5 99 5 - 8.3-11.1 HG3 MET 11 - HB3 MET 59 far 4 71 5 - 8.1-16.4 HG3 GLN 25 - HB3 MET 59 lone 2 100 25 7 7.5-14.8 4.9/11369=3, 10307/11009=1 Violated in 0 structures by 0.00 A. Peak 1614 from aliabs.peaks (2.40, 1.78, 35.50 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 59 + HB3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB3 MET 59 poor 15 60 25 - 7.0-13.2 HB ILE 91 - HB3 MET 59 far 5 100 5 - 8.3-11.1 HG3 MET 11 - HB3 MET 59 far 3 63 5 - 8.1-16.4 HG3 GLN 25 - HB3 MET 59 lone 2 100 25 7 7.5-14.8 4.9/11369=3, 10307/11009=1 Violated in 0 structures by 0.00 A. Peak 1615 from aliabs.peaks (2.01, 1.78, 35.50 ppm; 5.29 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 1.8-4.2 4.2=100 HB VAL 63 + HB3 MET 59 OK 21 100 50 43 5.4-9.1 6547/3.9=17, 1607/1.8=10...(7) QE MET 11 - HB3 MET 59 far 14 95 15 - 4.4-11.3 HB2 GLN 111 - HB3 MET 59 far 14 93 15 - 5.1-9.1 HB ILE 56 - HB3 MET 59 far 0 81 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 1618 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 4 out of 7 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HA LEU 97 + HG2 MET 59 OK 74 100 80 93 1.2-7.4 ~10127=28, 1610/3.0=25...(21) HA LEU 97 + HG3 MET 59 OK 64 99 70 92 2.6-7.7 ~10127=28, 1610/3.0=25...(21) HA PRO 98 - HG2 MET 59 poor 12 85 25 56 4.3-8.5 1602/3.0=10...(16) HA PRO 98 - HG3 MET 59 poor 11 84 25 52 5.1-9.2 1602/3.0=10, 9172/9181=9...(15) HA HIS 10 - HG3 MET 59 far 0 86 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 1619 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.22 A): 4 out of 22 assignments used, quality = 1.00: * HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 101 + HG2 MET 59 OK 49 99 50 99 3.2-8.3 3.2/9181=37, 2.1/9186=24...(46) HB ILE 101 + HG3 MET 59 OK 44 98 45 99 3.5-8.9 3.2/9181=33, ~9181=23...(46) HG3 PRO 12 - HG2 MET 59 poor 19 97 20 - 4.1-15.4 HG3 PRO 12 - HG3 MET 59 poor 19 96 20 - 4.0-15.9 HB3 LEU 69 - HG2 MET 59 far 10 99 10 - 5.5-11.0 HB3 LYS 24 - HG3 MET 59 far 9 92 10 - 4.1-15.9 HB3 GLN 111 - HG3 MET 59 far 9 92 10 - 5.7-11.1 HB2 GLN 62 - HG3 MET 59 far 9 91 10 - 4.5-9.2 HB3 LYS 24 - HG2 MET 59 far 5 93 5 - 4.0-14.7 HB3 GLN 111 - HG2 MET 59 far 5 93 5 - 5.6-10.0 HB2 GLN 62 - HG2 MET 59 far 5 92 5 - 4.8-9.1 HB3 LYS 93 - HG2 MET 59 far 0 81 0 - 6.3-12.8 HB3 LEU 69 - HG3 MET 59 far 0 98 0 - 6.4-12.4 HB3 LYS 93 - HG3 MET 59 far 0 80 0 - 6.8-14.1 QE MET 68 - HG3 MET 59 far 0 100 0 - 8.6-14.2 QE MET 68 - HG2 MET 59 far 0 100 0 - 8.7-13.1 HB3 ARG 89 - HG2 MET 59 far 0 96 0 - 8.9-12.9 HB3 ARG 89 - HG3 MET 59 far 0 95 0 - 9.2-14.4 HB2 ARG 89 - HG2 MET 59 far 0 81 0 - 9.2-13.6 HB2 ARG 89 - HG3 MET 59 far 0 80 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 1620 from aliabs.peaks (1.78, 2.40, 32.36 ppm; 4.44 A): 4 out of 15 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 57 + HG3 MET 59 OK 30 77 55 71 3.1-9.8 8267/8374=21...(17) HG2 PRO 57 + HG2 MET 59 OK 20 78 35 73 4.1-9.1 8267/8374=21...(16) HG LEU 95 - HG2 MET 59 poor 14 85 30 55 4.5-10.1 ~9072=12, ~9072=10...(14) HG LEU 95 - HG3 MET 59 far 13 84 15 - 3.9-11.7 HB2 PRO 12 - HG3 MET 59 far 8 84 10 - 5.3-15.8 HB2 PRO 12 - HG2 MET 59 far 0 85 0 - 6.0-15.4 HG LEU 66 - HG3 MET 59 far 0 88 0 - 7.7-14.1 HG LEU 66 - HG2 MET 59 far 0 89 0 - 8.2-13.2 HB3 ARG 145 - HG3 MET 59 far 0 92 0 - 8.4-27.0 HG LEU 72 - HG2 MET 59 far 0 99 0 - 8.5-14.8 HB3 ARG 55 - HG3 MET 59 far 0 99 0 - 9.3-15.1 HB3 ARG 145 - HG2 MET 59 far 0 93 0 - 9.3-27.2 HG LEU 72 - HG3 MET 59 far 0 99 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 1621 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Peak 1622 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 Reference assignment not found: HG3 MET 59 - HG2 MET 59 Peak 1623 from aliabs.peaks (2.01, 2.40, 32.36 ppm; 4.12 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG3 MET 59 far 14 92 15 - 5.4-11.7 HB2 GLN 111 - HG2 MET 59 far 9 93 10 - 5.0-10.4 HB VAL 63 - HG3 MET 59 far 5 99 5 - 4.9-10.2 QE MET 11 - HG2 MET 59 far 5 95 5 - 2.6-12.6 QE MET 11 - HG3 MET 59 far 5 94 5 - 2.2-12.4 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.3-10.2 HB ILE 56 - HG3 MET 59 far 0 80 0 - 6.4-11.2 HB ILE 56 - HG2 MET 59 far 0 81 0 - 7.7-11.4 QE MET 113 - HG2 MET 59 far 0 100 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1626 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 4 out of 7 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-3.6 3.7=100 HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.6-3.9 3.7=100 HA LEU 97 + HG2 MET 59 OK 74 99 80 93 1.2-7.4 ~10127=28, 1610/3.0=25...(21) HA LEU 97 + HG3 MET 59 OK 64 100 70 92 2.6-7.7 ~10127=28, 1610/3.0=25...(21) HA PRO 98 - HG2 MET 59 poor 12 84 25 56 4.3-8.5 1602/3.0=10...(16) HA PRO 98 - HG3 MET 59 poor 11 85 25 52 5.1-9.2 1602/3.0=10, 9172/9181=9...(15) HA HIS 10 - HG3 MET 59 far 0 87 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 1627 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.23 A): 4 out of 22 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 101 + HG2 MET 59 OK 49 98 50 99 3.2-8.3 3.2/9181=37, 2.1/9186=23...(46) HB ILE 101 + HG3 MET 59 OK 44 99 45 99 3.5-8.9 3.2/9181=33, ~9181=24...(46) HG3 PRO 12 - HG3 MET 59 poor 19 97 20 - 4.0-15.9 HG3 PRO 12 - HG2 MET 59 poor 19 96 20 - 4.1-15.4 HB3 LEU 69 - HG2 MET 59 far 10 98 10 - 5.5-11.0 HB3 LYS 24 - HG3 MET 59 far 9 93 10 - 4.1-15.9 HB3 GLN 111 - HG3 MET 59 far 9 93 10 - 5.7-11.1 HB2 GLN 62 - HG3 MET 59 far 9 92 10 - 4.5-9.2 HB3 LYS 24 - HG2 MET 59 far 5 92 5 - 4.0-14.7 HB3 GLN 111 - HG2 MET 59 far 5 92 5 - 5.6-10.0 HB2 GLN 62 - HG2 MET 59 far 5 91 5 - 4.8-9.1 HB3 LYS 93 - HG2 MET 59 far 0 80 0 - 6.3-12.8 HB3 LEU 69 - HG3 MET 59 far 0 99 0 - 6.4-12.4 HB3 LYS 93 - HG3 MET 59 far 0 81 0 - 6.8-14.1 QE MET 68 - HG3 MET 59 far 0 100 0 - 8.6-14.2 QE MET 68 - HG2 MET 59 far 0 100 0 - 8.7-13.1 HB3 ARG 89 - HG2 MET 59 far 0 95 0 - 8.9-12.9 HB3 ARG 89 - HG3 MET 59 far 0 96 0 - 9.2-14.4 HB2 ARG 89 - HG2 MET 59 far 0 80 0 - 9.2-13.6 HB2 ARG 89 - HG3 MET 59 far 0 81 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 1628 from aliabs.peaks (1.78, 2.40, 32.36 ppm; 4.45 A): 3 out of 15 assignments used, quality = 1.00: * HB3 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 57 + HG3 MET 59 OK 31 78 55 71 3.1-9.8 8267/8374=21...(17) HG2 PRO 57 - HG2 MET 59 poor 20 77 35 73 4.1-9.1 8267/8374=21...(16) HG LEU 95 - HG2 MET 59 poor 14 84 30 55 4.5-10.1 ~9072=12, ~9072=11...(14) HG LEU 95 - HG3 MET 59 far 13 85 15 - 3.9-11.7 HB2 PRO 12 - HG3 MET 59 far 8 85 10 - 5.3-15.8 HB2 PRO 12 - HG2 MET 59 far 0 84 0 - 6.0-15.4 HG LEU 66 - HG3 MET 59 far 0 89 0 - 7.7-14.1 HG LEU 66 - HG2 MET 59 far 0 88 0 - 8.2-13.2 HB3 ARG 145 - HG3 MET 59 far 0 93 0 - 8.4-27.0 HG LEU 72 - HG2 MET 59 far 0 99 0 - 8.5-14.8 HB3 ARG 55 - HG3 MET 59 far 0 100 0 - 9.3-15.1 HB3 ARG 145 - HG2 MET 59 far 0 92 0 - 9.3-27.2 HG LEU 72 - HG3 MET 59 far 0 99 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 1629 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 Reference assignment not found: HG2 MET 59 - HG3 MET 59 Peak 1630 from aliabs.peaks (2.40, 2.40, 32.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 59 + HG3 MET 59 OK 100 100 - 100 HG2 MET 59 + HG2 MET 59 OK 100 100 - 100 Peak 1631 from aliabs.peaks (2.01, 2.40, 32.36 ppm; 4.13 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 59 + HG3 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 HB2 GLN 111 - HG3 MET 59 poor 19 93 20 - 5.4-11.7 HB2 GLN 111 - HG2 MET 59 far 9 92 10 - 5.0-10.4 HB VAL 63 - HG3 MET 59 far 5 100 5 - 4.9-10.2 QE MET 11 - HG3 MET 59 far 5 95 5 - 2.2-12.4 QE MET 11 - HG2 MET 59 far 5 94 5 - 2.6-12.6 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.3-10.2 HB ILE 56 - HG3 MET 59 far 0 81 0 - 6.4-11.2 HB ILE 56 - HG2 MET 59 far 0 80 0 - 7.7-11.4 QE MET 113 - HG2 MET 59 far 0 99 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1634 from aliabs.peaks (4.57, 2.01, 17.26 ppm; 4.54 A): 3 out of 10 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 1.8-4.7 1599=100, 3.0/1607=71...(19) HA LEU 97 + QE MET 59 OK 78 100 80 98 1.8-8.0 3.7/9129=55...(20) HA PRO 98 + QE MET 59 OK 32 85 55 68 3.9-8.1 9033/10097=16...(16) HA MET 59 - QE MET 11 poor 18 61 30 - 3.2-11.8 HA PRO 98 - QE MET 11 poor 18 46 40 - 3.2-12.9 HA LEU 97 - QE MET 11 poor 18 60 30 - 3.7-12.1 HA HIS 10 - QE MET 11 far 5 47 10 - 5.4-7.0 HA GLU 28 - QE MET 11 far 2 47 5 - 4.5-20.9 HA HIS 10 - QE MET 59 far 0 87 0 - 7.0-20.1 HA GLU 28 - QE MET 59 far 0 87 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 1635 from aliabs.peaks (1.91, 2.01, 17.26 ppm; 3.94 A): 3 out of 22 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 99 100 100 99 1.9-4.0 1607=88, 3.0/1599=55...(21) HB ILE 101 + QE MET 59 OK 67 99 70 97 2.2-6.4 9199/9200=51...(26) HG3 PRO 12 + QE MET 11 OK 55 56 100 99 2.3-4.5 2.3/11046=42...(21) HG3 PRO 12 - QE MET 59 poor 19 97 20 - 3.1-14.7 HB3 GLN 111 - QE MET 59 poor 18 93 30 65 2.5-8.5 3.0/3638=21, 3.0/3647=18...(11) HB2 GLN 62 - QE MET 11 poor 10 51 20 - 3.1-9.5 HB3 LEU 69 - QE MET 59 far 10 99 10 - 4.7-10.6 HB3 LYS 24 - QE MET 59 far 9 93 10 - 5.2-14.8 HB2 GLN 62 - QE MET 59 far 5 92 5 - 5.2-9.0 HB3 LYS 93 - QE MET 59 far 4 81 5 - 4.0-11.8 HB2 MET 59 - QE MET 11 far 3 61 5 - 4.1-10.6 HB ILE 101 - QE MET 11 far 3 58 5 - 3.6-14.3 QE MET 68 - QE MET 59 far 0 100 0 - 5.8-12.7 HB3 ARG 89 - QE MET 59 far 0 96 0 - 5.8-11.6 HB3 LYS 24 - QE MET 11 far 0 52 0 - 5.9-18.0 HB2 ARG 89 - QE MET 59 far 0 81 0 - 6.2-11.7 HB3 GLN 111 - QE MET 11 far 0 52 0 - 6.7-17.8 HB3 LYS 93 - QE MET 11 far 0 43 0 - 7.0-17.7 HB2 LYS 86 - QE MET 59 far 0 97 0 - 7.8-12.6 HG13 ILE 83 - QE MET 59 far 0 89 0 - 8.3-11.1 HB3 LEU 69 - QE MET 11 far 0 59 0 - 8.5-17.9 HB3 ARG 89 - QE MET 11 far 0 55 0 - 8.7-20.7 Violated in 0 structures by 0.00 A. Peak 1636 from aliabs.peaks (1.78, 2.01, 17.26 ppm; 3.88 A): 3 out of 18 assignments used, quality = 0.99: * HB3 MET 59 + QE MET 59 OK 98 100 100 98 1.8-4.2 4.2=78, 1.8/1607=69...(14) HB2 PRO 12 + QE MET 11 OK 45 46 100 98 3.3-5.2 1.8/11046=46...(19) HG2 PRO 57 + QE MET 59 OK 24 78 60 52 2.5-8.6 8267/10409=29...(12) HG LEU 95 - QE MET 59 poor 17 85 20 - 4.5-9.6 HB2 PRO 12 - QE MET 59 far 4 85 5 - 4.7-14.6 HB3 MET 59 - QE MET 11 far 3 61 5 - 4.4-11.3 HB3 ARG 55 - QE MET 11 far 3 60 5 - 4.4-17.5 HG2 PRO 57 - QE MET 11 far 0 41 0 - 6.0-15.9 HG LEU 72 - QE MET 59 far 0 99 0 - 6.2-12.7 HG LEU 66 - QE MET 59 far 0 89 0 - 6.5-11.5 HB3 ARG 145 - QE MET 11 far 0 52 0 - 6.7-28.5 HB3 ARG 145 - QE MET 59 far 0 93 0 - 6.9-20.5 HG LEU 66 - QE MET 11 far 0 49 0 - 8.0-18.4 HD3 LYS 86 - QE MET 59 far 0 76 0 - 8.0-14.2 HB3 ARG 55 - QE MET 59 far 0 100 0 - 8.1-13.1 HG LEU 95 - QE MET 11 far 0 46 0 - 8.3-17.4 HB3 ARG 35 - QE MET 11 far 0 57 0 - 9.3-21.0 HD3 LYS 34 - QE MET 59 far 0 76 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 1637 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.08 A): 3 out of 14 assignments used, quality = 1.00: * HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 MET 11 + QE MET 11 OK 36 36 100 100 2.9-3.4 3.3=100 HB ILE 91 - QE MET 59 far 15 99 15 - 5.1-9.5 HG3 MET 11 - QE MET 59 far 4 71 5 - 5.0-17.7 HG2 MET 59 - QE MET 11 far 3 61 5 - 2.6-12.6 HG3 MET 59 - QE MET 11 far 3 61 5 - 2.2-12.4 HG2 GLN 25 - QE MET 59 far 0 68 0 - 7.5-14.3 HG2 GLN 25 - QE MET 11 far 0 35 0 - 7.8-15.4 HG3 GLN 25 - QE MET 59 far 0 100 0 - 7.9-15.7 QE MET 46 - QE MET 59 far 0 73 0 - 8.8-13.3 HG3 GLN 25 - QE MET 11 far 0 61 0 - 8.8-15.8 HB ILE 91 - QE MET 11 far 0 58 0 - 9.3-18.6 QE MET 46 - QE MET 11 far 0 38 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 1638 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.07 A): 3 out of 14 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HG2 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.0 3.4=100 HG3 MET 11 + QE MET 11 OK 32 32 100 100 2.9-3.4 3.3=100 HB ILE 91 - QE MET 59 far 15 100 15 - 5.1-9.5 HG3 MET 11 - QE MET 59 far 3 63 5 - 5.0-17.7 HG3 MET 59 - QE MET 11 far 3 61 5 - 2.2-12.4 HG2 MET 59 - QE MET 11 far 3 61 5 - 2.6-12.6 HG2 GLN 25 - QE MET 59 far 0 60 0 - 7.5-14.3 HG2 GLN 25 - QE MET 11 far 0 30 0 - 7.8-15.4 HG3 GLN 25 - QE MET 59 far 0 100 0 - 7.9-15.7 QE MET 46 - QE MET 59 far 0 81 0 - 8.8-13.3 HG3 GLN 25 - QE MET 11 far 0 61 0 - 8.8-15.8 HB ILE 91 - QE MET 11 far 0 60 0 - 9.3-18.6 QE MET 46 - QE MET 11 far 0 43 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 1639 from aliabs.peaks (2.01, 2.01, 17.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE MET 59 + QE MET 59 OK 100 100 - 100 QE MET 11 + QE MET 11 OK 54 54 - 100 Peak 1642 from aliabs.peaks (3.96, 3.96, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 1643 from aliabs.peaks (1.34, 3.96, 53.08 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1646 from aliabs.peaks (3.96, 1.34, 16.46 ppm; 2.61 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 SER 103 - QB ALA 60 far 0 100 0 - 4.5-10.8 HA LEU 29 - QB ALA 60 far 0 96 0 - 8.3-14.6 HA3 GLY 94 - QB ALA 60 far 0 100 0 - 8.7-13.0 HA PHE 106 - QB ALA 60 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 1647 from aliabs.peaks (1.34, 1.34, 16.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 1650 from aliabs.peaks (3.60, 3.60, 57.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + HA LYS 61 OK 100 100 - 100 Peak 1651 from aliabs.peaks (1.96, 3.60, 57.58 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 12 - HA LYS 61 far 15 98 15 - 4.7-11.8 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 5.9-9.9 HB3 MET 11 - HA LYS 61 far 0 99 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 1652 from aliabs.peaks (2.08, 3.60, 57.58 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 76 0 - 5.2-6.6 HG3 PRO 98 - HA LYS 61 far 0 65 0 - 5.9-8.7 HB3 GLN 25 - HA LYS 61 far 0 90 0 - 8.8-17.8 Violated in 0 structures by 0.00 A. Peak 1653 from aliabs.peaks (1.25, 3.60, 57.58 ppm; 3.80 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-3.8 3.8=97, 1.8/1683=37...(28) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.5-4.3 3.8=97, 1.8/1683=38...(28) HG13 ILE 58 + HA LYS 61 OK 77 99 80 97 4.2-6.1 3.2/8279=65, 2.1/8286=35...(17) HG12 ILE 58 - HA LYS 61 far 0 93 0 - 5.4-7.3 QG2 THR 102 - HA LYS 61 far 0 93 0 - 7.1-13.3 HB3 LEU 97 - HA LYS 61 far 0 98 0 - 7.4-13.2 HG12 ILE 101 - HA LYS 61 far 0 76 0 - 7.4-12.1 QG2 THR 99 - HA LYS 61 far 0 95 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 1654 from aliabs.peaks (1.26, 3.60, 57.58 ppm; 3.80 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.5-4.3 3.8=97, 1.8/1683=38...(28) HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.5-3.8 3.8=97, 1.8/1683=37...(28) HG13 ILE 58 + HA LYS 61 OK 71 92 80 97 4.2-6.1 3.2/8279=65, 2.1/8286=35...(17) HG12 ILE 58 - HA LYS 61 far 0 81 0 - 5.4-7.3 QG2 THR 102 - HA LYS 61 far 0 99 0 - 7.1-13.3 HB3 LEU 97 - HA LYS 61 far 0 100 0 - 7.4-13.2 HG12 ILE 101 - HA LYS 61 far 0 57 0 - 7.4-12.1 QG2 THR 99 - HA LYS 61 far 0 99 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 1655 from aliabs.peaks (1.60, 3.60, 57.58 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.0-4.5 5.2=64, 1.8/1716=41...(38) HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.1-5.1 5.2=64, 1.8/1705=41...(38) HB2 LEU 97 - HA LYS 61 far 0 98 0 - 7.1-12.6 Violated in 0 structures by 0.00 A. Peak 1656 from aliabs.peaks (1.59, 3.60, 57.58 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.0-4.5 5.2=64, 1.8/1716=41...(38) * HD3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.1-5.1 5.2=64, 1.8/1705=41...(38) HB2 LEU 97 - HA LYS 61 far 0 97 0 - 7.1-12.6 Violated in 0 structures by 0.00 A. Peak 1661 from aliabs.peaks (3.60, 1.96, 30.20 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 12 - HB2 LYS 61 far 11 76 15 - 4.5-13.5 Violated in 0 structures by 0.00 A. Peak 1662 from aliabs.peaks (1.96, 1.96, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 61 + HB2 LYS 61 OK 100 100 - 100 Peak 1663 from aliabs.peaks (2.08, 1.96, 30.20 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB2 LYS 61 far 8 76 10 - 4.5-7.4 HG3 PRO 98 - HB2 LYS 61 far 0 65 0 - 5.4-9.0 HB3 GLN 25 - HB2 LYS 61 far 0 90 0 - 8.3-16.8 Violated in 0 structures by 0.00 A. Peak 1664 from aliabs.peaks (1.25, 1.96, 30.20 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 99 0 - 6.4-8.6 HG12 ILE 101 - HB2 LYS 61 far 0 76 0 - 7.0-12.0 HB3 LEU 97 - HB2 LYS 61 far 0 98 0 - 7.1-14.3 QG2 THR 99 - HB2 LYS 61 far 0 95 0 - 7.8-12.0 HG12 ILE 58 - HB2 LYS 61 far 0 93 0 - 7.9-9.6 QG2 THR 102 - HB2 LYS 61 far 0 93 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 1665 from aliabs.peaks (1.26, 1.96, 30.20 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 92 0 - 6.4-8.6 HG12 ILE 101 - HB2 LYS 61 far 0 57 0 - 7.0-12.0 HB3 LEU 97 - HB2 LYS 61 far 0 100 0 - 7.1-14.3 QG2 THR 99 - HB2 LYS 61 far 0 99 0 - 7.8-12.0 HG12 ILE 58 - HB2 LYS 61 far 0 81 0 - 7.9-9.6 QG2 THR 102 - HB2 LYS 61 far 0 99 0 - 7.9-13.3 Violated in 0 structures by 0.00 A. Peak 1666 from aliabs.peaks (1.60, 1.96, 30.20 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=100 HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 98 0 - 6.6-13.5 Violated in 0 structures by 0.00 A. Peak 1667 from aliabs.peaks (1.59, 1.96, 30.20 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=100 HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 97 0 - 6.6-13.5 Violated in 0 structures by 0.00 A. Peak 1668 from aliabs.peaks (2.92, 1.96, 30.20 ppm; 5.73 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=100 HB3 HIS 14 + HB2 LYS 61 OK 56 99 65 87 3.5-12.8 126/9856=27, ~9855=24...(13) Violated in 0 structures by 0.00 A. Peak 1669 from aliabs.peaks (2.91, 1.96, 30.20 ppm; 5.73 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=100 HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=100 HB3 HIS 14 + HB2 LYS 61 OK 55 97 65 87 3.5-12.8 126/9856=27, ~9855=24...(13) Violated in 0 structures by 0.00 A. Peak 1672 from aliabs.peaks (3.60, 2.08, 30.20 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 12 - HB3 LYS 61 far 8 76 10 - 4.8-12.7 Violated in 0 structures by 0.00 A. Peak 1673 from aliabs.peaks (1.96, 2.08, 30.20 ppm; 3.29 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 142 + HB3 GLU 142 OK 34 34 100 100 1.8-1.8 1.8=100 HB3 LEU 132 + HB2 GLU 131 OK 20 79 35 74 4.3-6.6 9987/8752=34...(10) HG2 PRO 12 - HB3 LYS 61 far 15 98 15 - 2.3-11.6 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 5.7-9.0 HB3 MET 11 - HB3 LYS 61 far 0 99 0 - 6.0-11.7 HB2 PRO 118 - HB2 GLU 131 far 0 60 0 - 6.0-12.6 HB ILE 136 - HB2 GLU 131 far 0 73 0 - 8.5-10.6 HG13 ILE 83 - HB2 GLU 131 far 0 58 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1674 from aliabs.peaks (2.08, 2.08, 30.20 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 61 + HB3 LYS 61 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 97 97 - 100 HB3 GLU 142 + HB3 GLU 142 OK 56 56 - 100 Peak 1675 from aliabs.peaks (1.25, 2.08, 30.20 ppm; 4.21 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HB2 GLU 131 OK 42 93 50 91 4.3-6.6 8754/8752=51...(11) HG13 ILE 58 - HB3 LYS 61 far 0 99 0 - 5.9-8.3 HG12 ILE 101 - HB3 LYS 61 far 0 76 0 - 7.1-13.2 QG2 THR 99 - HB3 LYS 61 far 0 95 0 - 7.1-12.8 HG12 ILE 58 - HB3 LYS 61 far 0 93 0 - 7.4-9.5 HB3 LEU 97 - HB3 LYS 61 far 0 98 0 - 8.6-13.7 QG2 THR 102 - HB3 GLU 142 far 0 54 0 - 8.9-17.7 QG2 THR 102 - HB3 LYS 61 far 0 93 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 1676 from aliabs.peaks (1.26, 2.08, 30.20 ppm; 4.21 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 132 + HB2 GLU 131 OK 45 97 50 93 4.3-6.6 8754/8752=59...(11) HG13 ILE 58 - HB3 LYS 61 far 0 92 0 - 5.9-8.3 HG12 ILE 101 - HB3 LYS 61 far 0 57 0 - 7.1-13.2 QG2 THR 99 - HB3 LYS 61 far 0 99 0 - 7.1-12.8 HG12 ILE 58 - HB3 LYS 61 far 0 81 0 - 7.4-9.5 HB3 LEU 97 - HB3 LYS 61 far 0 100 0 - 8.6-13.7 QG2 THR 102 - HB3 GLU 142 far 0 61 0 - 8.9-17.7 QG2 THR 102 - HB3 LYS 61 far 0 99 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 1677 from aliabs.peaks (1.60, 2.08, 30.20 ppm; 4.15 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.9 3.6=100 HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.7-4.2 3.6=100 HG2 ARG 141 - HB3 GLU 142 poor 17 58 30 - 4.6-8.0 HG2 ARG 144 - HB3 GLU 142 poor 13 61 55 38 2.6-8.6 11636/11639=14...(7) HG3 ARG 144 - HB3 GLU 142 poor 7 45 45 35 3.1-9.2 9753/7867=12...(7) HB2 LEU 79 - HB2 GLU 131 far 0 97 0 - 6.9-10.5 HB2 LEU 126 - HB2 GLU 131 far 0 58 0 - 7.3-11.8 HB2 LEU 97 - HB3 LYS 61 far 0 98 0 - 7.9-13.2 HG3 ARG 109 - HB3 GLU 142 far 0 48 0 - 7.9-13.2 Violated in 0 structures by 0.00 A. Peak 1678 from aliabs.peaks (1.59, 2.08, 30.20 ppm; 4.15 A): 2 out of 11 assignments used, quality = 1.00: HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.9 3.6=100 * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.7-4.2 3.6=100 HG3 ARG 144 - HB3 GLU 142 poor 20 44 45 - 3.1-9.2 HG2 ARG 141 - HB3 GLU 142 poor 17 57 30 - 4.6-8.0 HG2 ARG 144 - HB3 GLU 142 poor 13 61 55 37 2.6-8.6 11636/11639=14...(7) HG2 ARG 145 - HB3 GLU 142 far 2 31 5 - 4.5-12.1 HG3 ARG 145 - HB3 GLU 142 far 0 31 0 - 6.2-13.2 HB2 LEU 79 - HB2 GLU 131 far 0 97 0 - 6.9-10.5 HB2 LEU 126 - HB2 GLU 131 far 0 60 0 - 7.3-11.8 HB2 LEU 97 - HB3 LYS 61 far 0 97 0 - 7.9-13.2 HG3 ARG 109 - HB3 GLU 142 far 0 50 0 - 7.9-13.2 Violated in 0 structures by 0.00 A. Peak 1679 from aliabs.peaks (2.92, 2.08, 30.20 ppm; 5.20 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=100 HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 77 77 100 100 5.8-6.6 7646/4.0=65, 9542/1.8=60...(17) HB3 HIS 14 + HB3 LYS 61 OK 46 99 60 77 2.1-12.2 126/9855=29, ~9856=18...(10) Violated in 0 structures by 0.00 A. Peak 1680 from aliabs.peaks (2.91, 2.08, 30.20 ppm; 5.20 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=100 HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 67 68 100 99 5.8-6.6 7646/4.0=58, 9542/1.8=50...(15) HB3 HIS 14 + HB3 LYS 61 OK 45 97 60 77 2.1-12.2 126/9855=28, ~9856=18...(10) Violated in 0 structures by 0.00 A. Peak 1683 from aliabs.peaks (3.60, 1.25, 25.30 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.5-3.8 3.8=97, 1653/1.8=31...(28) HA LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.5-4.3 3.8=97, 1653/1.8=31...(28) HD2 PRO 12 - HG2 LYS 61 far 8 76 10 - 4.6-11.3 HD2 PRO 12 - HG3 LYS 61 far 7 70 10 - 4.0-11.6 Violated in 0 structures by 0.00 A. Peak 1684 from aliabs.peaks (1.96, 1.25, 25.30 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HB3 MET 11 - HG2 LYS 61 far 15 99 15 - 4.9-11.9 HB3 MET 11 - HG3 LYS 61 far 9 95 10 - 4.5-11.0 HG2 PRO 12 - HG2 LYS 61 poor 7 98 25 28 2.9-10.9 8005/9774=11, 1706/3.0=4...(11) HG2 PRO 12 - HG3 LYS 61 poor 6 94 25 26 3.0-10.6 8005/9774=10, 1706/3.0=4...(11) HB3 PRO 98 - HG2 LYS 61 lone 4 99 25 15 4.8-10.6 8323/8334=6, 6565/4.9=5 HB3 PRO 98 - HG3 LYS 61 far 0 96 0 - 5.6-9.6 Violated in 0 structures by 0.00 A. Peak 1685 from aliabs.peaks (2.08, 1.25, 25.30 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB3 GLN 62 - HG2 LYS 61 poor 19 76 25 - 4.3-8.5 HG3 PRO 98 - HG2 LYS 61 far 3 65 5 - 4.1-9.1 HG3 PRO 98 - HG3 LYS 61 far 0 60 0 - 5.8-10.0 HB3 GLN 62 - HG3 LYS 61 far 0 70 0 - 5.9-8.4 HB3 GLN 25 - HG2 LYS 61 far 0 90 0 - 9.2-18.4 Violated in 0 structures by 0.00 A. Peak 1686 from aliabs.peaks (1.25, 1.25, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 61 + HG2 LYS 61 OK 100 100 - 100 HG3 LYS 61 + HG3 LYS 61 OK 95 95 - 100 Peak 1687 from aliabs.peaks (1.26, 1.25, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 61 + HG2 LYS 61 OK 99 99 - 100 HG3 LYS 61 + HG3 LYS 61 OK 97 97 - 100 Reference assignment not found: HG3 LYS 61 - HG2 LYS 61 Peak 1688 from aliabs.peaks (1.60, 1.25, 25.30 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 98 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 94 0 - 7.6-13.9 Violated in 0 structures by 0.00 A. Peak 1689 from aliabs.peaks (1.59, 1.25, 25.30 ppm; 3.77 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 97 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 93 0 - 7.6-13.9 Violated in 0 structures by 0.00 A. Peak 1690 from aliabs.peaks (2.92, 1.25, 25.30 ppm; 4.39 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 1.9-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.3-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.0-3.7 3.8=100 HB3 HIS 14 - HG2 LYS 61 poor 20 99 20 - 3.2-11.3 HB3 HIS 14 - HG3 LYS 61 poor 17 96 30 59 1.8-12.6 ~9855=11, ~9817=10...(12) HE3 LYS 93 - HG2 LYS 61 far 0 73 0 - 8.4-21.2 HE3 LYS 93 - HG3 LYS 61 far 0 68 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 1691 from aliabs.peaks (2.91, 1.25, 25.30 ppm; 4.39 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 61 + HG2 LYS 61 OK 100 100 100 100 1.9-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.0-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.3-4.2 3.8=100 HB3 HIS 14 - HG2 LYS 61 poor 19 97 20 - 3.2-11.3 HB3 HIS 14 - HG3 LYS 61 poor 16 93 30 59 1.8-12.6 ~9855=11, ~9817=10...(12) HE3 LYS 93 - HG2 LYS 61 far 0 63 0 - 8.4-21.2 HE3 LYS 93 - HG3 LYS 61 far 0 58 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 1694 from aliabs.peaks (3.60, 1.26, 25.30 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.5-4.3 3.8=100 HA LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.5-3.8 3.8=100 HD2 PRO 12 - HG3 LYS 61 far 8 76 10 - 4.0-11.6 HD2 PRO 12 - HG2 LYS 61 far 7 70 10 - 4.6-11.3 Violated in 0 structures by 0.00 A. Peak 1695 from aliabs.peaks (1.96, 1.26, 25.30 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HB3 MET 11 - HG2 LYS 61 far 14 95 15 - 4.9-11.9 HB3 MET 11 - HG3 LYS 61 far 10 99 10 - 4.5-11.0 HG2 PRO 12 - HG2 LYS 61 poor 10 94 35 30 2.9-10.9 8005/9774=12, 1706/3.0=5...(11) HG2 PRO 12 - HG3 LYS 61 poor 7 98 25 29 3.0-10.6 8005/9774=11, 1706/3.0=5...(11) HB3 PRO 98 - HG3 LYS 61 far 5 99 5 - 5.6-9.6 HB3 PRO 98 - HG2 LYS 61 lone 4 96 25 16 4.8-10.6 8323/8334=7, 6565/4.9=6...(4) Violated in 0 structures by 0.00 A. Peak 1696 from aliabs.peaks (2.08, 1.26, 25.30 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-3.0 3.0=100 HB3 GLN 62 - HG2 LYS 61 poor 18 70 25 - 4.3-8.5 HG3 PRO 98 - HG2 LYS 61 far 6 60 10 - 4.1-9.1 HG3 PRO 98 - HG3 LYS 61 far 0 65 0 - 5.8-10.0 HB3 GLN 62 - HG3 LYS 61 far 0 76 0 - 5.9-8.4 HB3 GLN 25 - HG2 LYS 61 far 0 85 0 - 9.2-18.4 Violated in 0 structures by 0.00 A. Peak 1697 from aliabs.peaks (1.25, 1.26, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 61 + HG3 LYS 61 OK 99 99 - 100 HG2 LYS 61 + HG2 LYS 61 OK 97 97 - 100 Reference assignment not found: HG2 LYS 61 - HG3 LYS 61 Peak 1698 from aliabs.peaks (1.26, 1.26, 25.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 61 + HG3 LYS 61 OK 100 100 - 100 HG2 LYS 61 + HG2 LYS 61 OK 95 95 - 100 Peak 1699 from aliabs.peaks (1.60, 1.26, 25.30 ppm; 3.85 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 94 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 98 0 - 7.6-13.9 Violated in 0 structures by 0.00 A. Peak 1700 from aliabs.peaks (1.59, 1.26, 25.30 ppm; 3.85 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HB2 LEU 97 - HG2 LYS 61 far 0 93 0 - 6.0-14.1 HB2 LEU 97 - HG3 LYS 61 far 0 97 0 - 7.6-13.9 Violated in 0 structures by 0.00 A. Peak 1701 from aliabs.peaks (2.92, 1.26, 25.30 ppm; 4.59 A): 5 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-3.7 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 96 96 100 100 1.9-4.2 3.8=100 HB3 HIS 14 + HG3 LYS 61 OK 22 99 35 63 1.8-12.6 ~9855=12, ~9817=12...(12) HB3 HIS 14 - HG2 LYS 61 poor 19 96 20 - 3.2-11.3 HE3 LYS 93 - HG2 LYS 61 far 0 68 0 - 8.4-21.2 HE3 LYS 93 - HG3 LYS 61 far 0 73 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 1702 from aliabs.peaks (2.91, 1.26, 25.30 ppm; 4.59 A): 5 out of 8 assignments used, quality = 1.00: * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-3.7 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.3-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 1.9-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 96 96 100 100 2.2-4.2 3.8=100 HB3 HIS 14 + HG3 LYS 61 OK 22 97 35 63 1.8-12.6 ~9855=12, ~9817=12...(12) HB3 HIS 14 - HG2 LYS 61 poor 19 93 20 - 3.2-11.3 HE3 LYS 93 - HG2 LYS 61 far 0 58 0 - 8.4-21.2 HE3 LYS 93 - HG3 LYS 61 far 0 63 0 - 9.1-21.3 Violated in 0 structures by 0.00 A. Peak 1705 from aliabs.peaks (3.60, 1.60, 28.90 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.0-4.5 5.2=52, 3.0/1717=36...(38) HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 3.1-5.1 5.2=52, 3.0/1717=36...(38) HD2 PRO 12 - HD2 LYS 61 poor 19 76 25 - 4.0-10.4 HD2 PRO 12 - HD3 LYS 61 poor 8 76 30 35 4.4-9.3 8016/10598=10...(11) Violated in 0 structures by 0.00 A. Peak 1706 from aliabs.peaks (1.96, 1.60, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=97, 1.8/1707=36...(46) HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=97, 1.8/1707=36...(46) HB3 PRO 98 - HD3 LYS 61 far 15 99 15 - 4.4-10.0 HG2 PRO 12 - HD2 LYS 61 poor 14 98 45 32 2.5-9.7 8005/9857=10...(14) HB3 PRO 98 - HD2 LYS 61 far 10 99 10 - 4.1-9.7 HB3 MET 11 - HD3 LYS 61 far 10 99 10 - 4.7-9.8 HG2 PRO 12 - HD3 LYS 61 poor 8 98 25 31 1.9-8.4 8005/9857=10...(11) HB3 MET 11 - HD2 LYS 61 far 0 99 0 - 5.3-10.3 Violated in 0 structures by 0.00 A. Peak 1707 from aliabs.peaks (2.08, 1.60, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.3-3.9 3.6=98, 1.8/1717=37...(43) HB3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.7-4.2 3.6=98, 1.8/1717=37...(43) HB3 GLN 62 - HD3 LYS 61 poor 15 76 20 - 3.5-9.4 HB3 GLN 62 - HD2 LYS 61 far 8 76 10 - 3.4-8.3 HG3 PRO 98 - HD3 LYS 61 far 3 65 5 - 5.1-9.9 HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 5.7-10.1 HB3 GLN 25 - HD3 LYS 61 far 0 90 0 - 7.8-20.7 HB3 GLN 25 - HD2 LYS 61 far 0 90 0 - 8.2-19.5 Violated in 0 structures by 0.00 A. Peak 1708 from aliabs.peaks (1.25, 1.60, 28.90 ppm; 3.55 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 6.1-9.9 HG12 ILE 101 - HD2 LYS 61 far 0 76 0 - 6.1-11.4 QG2 THR 99 - HD2 LYS 61 far 0 95 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 94 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 6.2-11.9 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.6-11.5 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 98 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 98 0 - 7.6-14.1 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 7.6-9.9 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1709 from aliabs.peaks (1.26, 1.60, 28.90 ppm; 3.56 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 6.1-9.9 HG12 ILE 101 - HD2 LYS 61 far 0 57 0 - 6.1-11.4 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 6.2-11.9 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.6-11.5 HG12 ILE 58 - HD2 LYS 61 far 0 81 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 7.6-14.1 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 7.6-9.9 HG12 ILE 58 - HD3 LYS 61 far 0 80 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1710 from aliabs.peaks (1.60, 1.60, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 Peak 1711 from aliabs.peaks (1.59, 1.60, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 Reference assignment not found: HD3 LYS 61 - HD2 LYS 61 Peak 1712 from aliabs.peaks (2.92, 1.60, 28.90 ppm; 3.47 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 HIS 14 - HD2 LYS 61 far 15 99 15 - 3.4-10.2 HB3 HIS 14 - HD3 LYS 61 far 15 99 15 - 2.7-10.6 HE3 LYS 93 - HD3 LYS 61 far 0 73 0 - 7.0-20.3 HE3 LYS 93 - HD2 LYS 61 far 0 73 0 - 8.4-20.2 Violated in 0 structures by 0.00 A. Peak 1713 from aliabs.peaks (2.91, 1.60, 28.90 ppm; 3.46 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 14 - HD2 LYS 61 far 15 97 15 - 3.4-10.2 HB3 HIS 14 - HD3 LYS 61 far 15 97 15 - 2.7-10.6 HE3 LYS 93 - HD3 LYS 61 far 0 63 0 - 7.0-20.3 HE3 LYS 93 - HD2 LYS 61 far 0 63 0 - 8.4-20.2 Violated in 0 structures by 0.00 A. Peak 1716 from aliabs.peaks (3.60, 1.59, 28.90 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.0-4.5 5.2=52, 3.0/1717=36...(38) * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 3.1-5.1 5.2=52, 3.0/1717=36...(38) HD2 PRO 12 - HD2 LYS 61 poor 19 76 25 - 4.0-10.4 HD2 PRO 12 - HD3 LYS 61 poor 8 76 30 35 4.4-9.3 8016/10598=10...(11) Violated in 0 structures by 0.00 A. Peak 1717 from aliabs.peaks (1.96, 1.59, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-4.2 3.6=97, 1.8/1718=36...(46) HB2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.7 3.6=97, 1.8/1718=36...(46) HB3 PRO 98 - HD3 LYS 61 far 15 99 15 - 4.4-10.0 HG2 PRO 12 - HD2 LYS 61 poor 14 98 45 32 2.5-9.7 8005/9857=10...(14) HB3 PRO 98 - HD2 LYS 61 far 10 99 10 - 4.1-9.7 HB3 MET 11 - HD3 LYS 61 far 10 99 10 - 4.7-9.8 HG2 PRO 12 - HD3 LYS 61 poor 8 98 25 31 1.9-8.4 8005/9857=10...(11) HB3 MET 11 - HD2 LYS 61 far 0 99 0 - 5.3-10.3 Violated in 0 structures by 0.00 A. Peak 1718 from aliabs.peaks (2.08, 1.59, 28.90 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.7-4.2 3.6=98, 1.8/1717=37...(43) HB3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.3-3.9 3.6=98, 1.8/1717=37...(43) HB3 GLN 62 - HD3 LYS 61 poor 15 76 20 - 3.5-9.4 HB3 GLN 62 - HD2 LYS 61 far 8 76 10 - 3.4-8.3 HG3 PRO 98 - HD3 LYS 61 far 3 65 5 - 5.1-9.9 HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 5.7-10.1 HB3 GLN 25 - HD3 LYS 61 far 0 90 0 - 7.8-20.7 HB3 GLN 25 - HD2 LYS 61 far 0 90 0 - 8.2-19.5 Violated in 0 structures by 0.00 A. Peak 1719 from aliabs.peaks (1.25, 1.59, 28.90 ppm; 3.55 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 6.1-9.9 HG12 ILE 101 - HD2 LYS 61 far 0 76 0 - 6.1-11.4 QG2 THR 99 - HD2 LYS 61 far 0 94 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 95 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 6.2-11.9 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.6-11.5 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 98 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 98 0 - 7.6-14.1 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 7.6-9.9 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1720 from aliabs.peaks (1.26, 1.59, 28.90 ppm; 3.56 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 61 + HD3 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 61 + HD2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 6.1-9.9 HG12 ILE 101 - HD2 LYS 61 far 0 57 0 - 6.1-11.4 QG2 THR 99 - HD2 LYS 61 far 0 99 0 - 6.1-12.9 QG2 THR 99 - HD3 LYS 61 far 0 99 0 - 6.2-13.1 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 6.2-11.9 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.6-11.5 HG12 ILE 58 - HD2 LYS 61 far 0 80 0 - 6.7-11.4 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 7.1-12.0 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 7.5-13.7 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 7.6-14.1 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 7.6-9.9 HG12 ILE 58 - HD3 LYS 61 far 0 81 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1721 from aliabs.peaks (1.60, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 Reference assignment not found: HD2 LYS 61 - HD3 LYS 61 Peak 1722 from aliabs.peaks (1.59, 1.59, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 61 + HD3 LYS 61 OK 100 100 - 100 HD2 LYS 61 + HD2 LYS 61 OK 100 100 - 100 Peak 1723 from aliabs.peaks (2.92, 1.59, 28.90 ppm; 3.47 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 HIS 14 - HD3 LYS 61 far 15 99 15 - 2.7-10.6 HB3 HIS 14 - HD2 LYS 61 far 15 99 15 - 3.4-10.2 HE3 LYS 93 - HD3 LYS 61 far 0 73 0 - 7.0-20.3 HE3 LYS 93 - HD2 LYS 61 far 0 73 0 - 8.4-20.2 Violated in 0 structures by 0.00 A. Peak 1724 from aliabs.peaks (2.91, 1.59, 28.90 ppm; 3.47 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 14 - HD3 LYS 61 far 15 97 15 - 2.7-10.6 HB3 HIS 14 - HD2 LYS 61 far 15 97 15 - 3.4-10.2 HE3 LYS 93 - HD3 LYS 61 far 0 63 0 - 7.0-20.3 HE3 LYS 93 - HD2 LYS 61 far 0 63 0 - 8.4-20.2 Violated in 0 structures by 0.00 A. Peak 1727 from aliabs.peaks (3.60, 2.92, 41.80 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE2 LYS 61 OK 100 100 100 100 3.5-6.0 5.8=67, 3.0/1728=43...(33) HA LYS 61 + HE3 LYS 61 OK 99 99 100 100 3.7-6.0 5.8=67, 3.0/1728=43...(33) HD2 PRO 12 - HE3 LYS 61 poor 18 74 45 53 3.4-10.8 8016/9764=27...(11) HD2 PRO 12 - HE2 LYS 61 poor 17 76 40 57 4.0-9.0 8016/9764=31...(11) Violated in 0 structures by 0.00 A. Peak 1728 from aliabs.peaks (1.96, 2.92, 41.80 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.5-5.4 4.8=58, 1.8/1729=35...(39) HB2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.0-4.9 4.8=58, 1.8/1729=35...(39) HB3 PRO 98 - HE2 LYS 61 poor 20 99 20 - 4.1-11.6 HB3 PRO 98 - HE3 LYS 61 poor 20 98 20 - 4.1-10.5 HG2 PRO 12 - HE2 LYS 61 poor 14 98 35 40 2.1-9.9 8005/9858=11...(15) HG2 PRO 12 - HE3 LYS 61 poor 13 97 35 39 3.1-11.2 8005/9858=10...(15) HB3 MET 11 - HE3 LYS 61 far 10 98 10 - 4.6-10.7 HB3 MET 11 - HE2 LYS 61 far 5 99 5 - 5.2-9.0 Violated in 2 structures by 0.02 A. Peak 1729 from aliabs.peaks (2.08, 2.92, 41.80 ppm; 4.24 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.3-5.4 4.8=68, 1.8/1728=41...(37) HB3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.5-5.3 4.8=68, 1.8/1739=41...(37) HG3 PRO 98 - HE2 LYS 61 poor 16 65 25 - 5.0-12.1 HB3 GLN 62 - HE2 LYS 61 far 11 76 15 - 4.1-10.5 HB3 GLN 62 - HE3 LYS 61 far 11 74 15 - 4.4-9.9 HG3 PRO 98 - HE3 LYS 61 far 3 64 5 - 5.5-11.6 HB3 GLN 25 - HE2 LYS 61 far 0 90 0 - 8.3-19.9 HB3 GLN 25 - HE3 LYS 61 far 0 89 0 - 9.6-19.3 Violated in 1 structures by 0.00 A. Peak 1730 from aliabs.peaks (1.25, 2.92, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.2-4.2 3.8=82, 3.0/1739=24...(24) HG2 LYS 61 + HE3 LYS 61 OK 99 99 100 99 1.9-4.2 3.8=82, 3.0/1739=24...(24) HG3 LYS 61 + HE2 LYS 61 OK 98 99 100 99 2.3-4.2 3.8=82, 3.0/1739=24...(24) HG3 LYS 61 + HE3 LYS 61 OK 97 98 100 99 2.0-3.7 3.8=82, 3.0/1739=24...(24) HG12 ILE 101 - HE2 LYS 61 far 4 76 5 - 5.0-13.4 QG2 THR 99 - HE2 LYS 61 far 0 95 0 - 5.8-13.9 HG12 ILE 101 - HE3 LYS 61 far 0 74 0 - 6.4-12.5 QG2 THR 102 - HE2 LYS 61 far 0 93 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 93 0 - 7.2-14.3 HG13 ILE 58 - HE3 LYS 61 far 0 97 0 - 7.5-11.0 HG13 ILE 58 - HE2 LYS 61 far 0 99 0 - 8.0-10.6 HG12 ILE 58 - HE3 LYS 61 far 0 92 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 92 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 93 0 - 8.4-12.0 HB3 LEU 97 - HE3 LYS 61 far 0 97 0 - 8.4-15.0 HB3 LEU 97 - HE2 LYS 61 far 0 98 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 1731 from aliabs.peaks (1.26, 2.92, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 61 + HE2 LYS 61 OK 99 100 100 99 2.3-4.2 3.8=83, 3.0/1739=24...(24) HG3 LYS 61 + HE3 LYS 61 OK 99 99 100 99 2.0-3.7 3.8=83, 3.0/1739=24...(24) HG2 LYS 61 + HE2 LYS 61 OK 98 99 100 99 2.2-4.2 3.8=83, 3.0/1739=24...(24) HG2 LYS 61 + HE3 LYS 61 OK 97 98 100 99 1.9-4.2 3.8=83, 3.0/1739=24...(24) HG12 ILE 101 - HE2 LYS 61 far 3 57 5 - 5.0-13.4 QG2 THR 99 - HE2 LYS 61 far 0 99 0 - 5.8-13.9 HG12 ILE 101 - HE3 LYS 61 far 0 56 0 - 6.4-12.5 QG2 THR 102 - HE2 LYS 61 far 0 99 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 98 0 - 7.2-14.3 HG13 ILE 58 - HE3 LYS 61 far 0 90 0 - 7.5-11.0 HG13 ILE 58 - HE2 LYS 61 far 0 92 0 - 8.0-10.6 HG12 ILE 58 - HE3 LYS 61 far 0 79 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 81 0 - 8.4-12.0 HB3 LEU 97 - HE3 LYS 61 far 0 99 0 - 8.4-15.0 HB3 LEU 97 - HE2 LYS 61 far 0 100 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 1732 from aliabs.peaks (1.60, 2.92, 41.80 ppm; 3.05 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.2-2.9 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 7.6-14.1 HB2 LEU 97 - HE2 LYS 61 far 0 98 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1733 from aliabs.peaks (1.59, 2.92, 41.80 ppm; 3.05 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.2-2.9 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 7.6-14.1 HB2 LEU 97 - HE2 LYS 61 far 0 97 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1734 from aliabs.peaks (2.92, 2.92, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 99 99 - 100 Peak 1735 from aliabs.peaks (2.91, 2.92, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 61 + HE2 LYS 61 OK 100 100 - 100 HE3 LYS 61 + HE3 LYS 61 OK 99 99 - 100 Reference assignment not found: HE3 LYS 61 - HE2 LYS 61 Peak 1738 from aliabs.peaks (3.60, 2.91, 41.80 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE3 LYS 61 OK 100 100 100 100 3.7-6.0 5.8=67, 3.0/1728=43...(33) HA LYS 61 + HE2 LYS 61 OK 99 99 100 100 3.5-6.0 5.8=67, 3.0/1728=43...(33) HD2 PRO 12 - HE3 LYS 61 poor 18 76 45 53 3.4-10.8 8016/9764=28...(11) HD2 PRO 12 - HE2 LYS 61 poor 17 74 40 57 4.0-9.0 8016/9764=32...(11) Violated in 0 structures by 0.00 A. Peak 1739 from aliabs.peaks (1.96, 2.91, 41.80 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.0-4.9 4.8=58, 1.8/1740=35...(38) HB2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.5-5.4 4.8=58, 1.8/1740=35...(39) HB3 PRO 98 - HE3 LYS 61 poor 20 99 20 - 4.1-10.5 HB3 PRO 98 - HE2 LYS 61 poor 20 98 20 - 4.1-11.6 HG2 PRO 12 - HE2 LYS 61 poor 14 97 35 40 2.1-9.9 8005/9858=11...(15) HG2 PRO 12 - HE3 LYS 61 poor 13 98 35 39 3.1-11.2 8005/9858=10...(15) HB3 MET 11 - HE3 LYS 61 far 10 99 10 - 4.6-10.7 HB3 MET 11 - HE2 LYS 61 far 5 98 5 - 5.2-9.0 Violated in 2 structures by 0.02 A. Peak 1740 from aliabs.peaks (2.08, 2.91, 41.80 ppm; 4.25 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.5-5.3 4.8=69, 1.8/1739=41...(37) HB3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.3-5.4 4.8=69, 1.8/1728=41...(36) HG3 PRO 98 - HE2 LYS 61 poor 16 64 25 - 5.0-12.1 HB3 GLN 62 - HE3 LYS 61 far 11 76 15 - 4.4-9.9 HB3 GLN 62 - HE2 LYS 61 far 11 74 15 - 4.1-10.5 HG3 PRO 98 - HE3 LYS 61 far 3 65 5 - 5.5-11.6 HB3 GLN 25 - HE2 LYS 61 far 0 89 0 - 8.3-19.9 HB3 GLN 25 - HE3 LYS 61 far 0 90 0 - 9.6-19.3 Violated in 1 structures by 0.00 A. Peak 1741 from aliabs.peaks (1.25, 2.91, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 61 + HE3 LYS 61 OK 99 100 100 99 1.9-4.2 3.8=82, 3.0/1739=24...(24) HG2 LYS 61 + HE2 LYS 61 OK 98 99 100 99 2.2-4.2 3.8=82, 3.0/1739=24...(24) HG3 LYS 61 + HE3 LYS 61 OK 98 99 100 99 2.0-3.7 3.8=82, 3.0/1739=24...(24) HG3 LYS 61 + HE2 LYS 61 OK 97 98 100 99 2.3-4.2 3.8=82, 3.0/1739=24...(24) HG12 ILE 101 - HE2 LYS 61 far 4 74 5 - 5.0-13.4 QG2 THR 99 - HE2 LYS 61 far 0 93 0 - 5.8-13.9 HG12 ILE 101 - HE3 LYS 61 far 0 76 0 - 6.4-12.5 QG2 THR 102 - HE2 LYS 61 far 0 92 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 95 0 - 7.2-14.3 HG13 ILE 58 - HE3 LYS 61 far 0 99 0 - 7.5-11.0 HG13 ILE 58 - HE2 LYS 61 far 0 97 0 - 8.0-10.6 HG12 ILE 58 - HE3 LYS 61 far 0 93 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 93 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 92 0 - 8.4-12.0 HB3 LEU 97 - HE3 LYS 61 far 0 98 0 - 8.4-15.0 HB3 LEU 97 - HE2 LYS 61 far 0 97 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 1742 from aliabs.peaks (1.26, 2.91, 41.80 ppm; 3.59 A): 4 out of 16 assignments used, quality = 1.00: * HG3 LYS 61 + HE3 LYS 61 OK 99 100 100 99 2.0-3.7 3.8=83, 3.0/1739=24...(24) HG3 LYS 61 + HE2 LYS 61 OK 99 99 100 99 2.3-4.2 3.8=83, 3.0/1739=24...(24) HG2 LYS 61 + HE3 LYS 61 OK 98 99 100 99 1.9-4.2 3.8=83, 3.0/1739=24...(24) HG2 LYS 61 + HE2 LYS 61 OK 97 98 100 99 2.2-4.2 3.8=83, 3.0/1739=24...(24) HG12 ILE 101 - HE2 LYS 61 far 3 56 5 - 5.0-13.4 QG2 THR 99 - HE2 LYS 61 far 0 98 0 - 5.8-13.9 HG12 ILE 101 - HE3 LYS 61 far 0 57 0 - 6.4-12.5 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 6.9-13.2 QG2 THR 99 - HE3 LYS 61 far 0 99 0 - 7.2-14.3 HG13 ILE 58 - HE3 LYS 61 far 0 92 0 - 7.5-11.0 HG13 ILE 58 - HE2 LYS 61 far 0 90 0 - 8.0-10.6 HG12 ILE 58 - HE3 LYS 61 far 0 81 0 - 8.0-12.0 QG2 THR 102 - HE3 LYS 61 far 0 99 0 - 8.2-12.3 HG12 ILE 58 - HE2 LYS 61 far 0 79 0 - 8.4-12.0 HB3 LEU 97 - HE3 LYS 61 far 0 100 0 - 8.4-15.0 HB3 LEU 97 - HE2 LYS 61 far 0 99 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 1743 from aliabs.peaks (1.60, 2.91, 41.80 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 98 0 - 7.6-14.1 HB2 LEU 97 - HE2 LYS 61 far 0 97 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1744 from aliabs.peaks (1.59, 2.91, 41.80 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 7.6-14.1 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1745 from aliabs.peaks (2.92, 2.91, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 99 99 - 100 Reference assignment not found: HE2 LYS 61 - HE3 LYS 61 Peak 1746 from aliabs.peaks (2.91, 2.91, 41.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 61 + HE3 LYS 61 OK 100 100 - 100 HE2 LYS 61 + HE2 LYS 61 OK 99 99 - 100 Peak 1749 from aliabs.peaks (4.64, 4.64, 53.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 62 + HA GLN 62 OK 100 100 - 100 Peak 1750 from aliabs.peaks (1.90, 4.64, 53.28 ppm; 6.16 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HA GLN 62 OK 49 92 90 60 4.5-7.8 6586/2.9=28, 1782/3.9=13...(8) HB3 LYS 24 + HA GLN 62 OK 30 100 30 100 4.3-13.5 1.8/11371=96, ~11350=68...(13) HG3 PRO 12 - HA GLN 62 poor 10 68 45 32 3.9-13.5 2.3/1753=9, 6007/11053=5...(13) HB ILE 101 - HA GLN 62 far 0 99 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 1751 from aliabs.peaks (2.06, 4.64, 53.28 ppm; 5.56 A): 4 out of 5 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 61 + HA GLN 62 OK 54 76 100 71 4.5-5.7 6587/2.9=27, ~10528=25...(12) HG2 PRO 98 + HA GLN 62 OK 26 90 35 83 5.3-10.1 ~6577=21, ~6587=13...(25) HG3 PRO 98 + HA GLN 62 OK 21 100 25 83 5.1-9.0 ~6577=21, 6587/2.9=16...(25) HB2 LEU 26 - HA GLN 62 far 0 83 0 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 1752 from aliabs.peaks (2.26, 4.64, 53.28 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HB3 PRO 12 + HA GLN 62 OK 28 78 85 42 3.0-12.0 3.9/11053=19, 89/4.8=14...(8) Violated in 0 structures by 0.00 A. Peak 1753 from aliabs.peaks (2.26, 4.64, 53.28 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HB3 PRO 12 + HA GLN 62 OK 29 81 85 42 3.0-12.0 3.9/11053=19, 89/4.8=14...(8) Violated in 0 structures by 0.00 A. Peak 1757 from aliabs.peaks (4.64, 1.90, 32.69 ppm; 5.12 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 62 + HB3 LYS 24 OK 24 100 30 80 4.3-13.5 ~11350=49, ~11373=19...(13) HA ASP 16 - HB3 LYS 24 far 4 88 5 - 4.0-21.5 HA ASP 16 - HB2 GLN 62 lone 0 89 25 1 2.7-13.2 HA GLN 111 - HB3 LYS 24 far 0 77 0 - 7.4-18.4 HA ASP 32 - HB3 LYS 24 far 0 99 0 - 7.7-15.6 HA LEU 87 - HB3 LYS 93 far 0 54 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 1758 from aliabs.peaks (1.90, 1.90, 32.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 62 + HB2 GLN 62 OK 100 100 - 100 HB3 LYS 24 + HB3 LYS 24 OK 100 100 - 100 HB3 LYS 93 + HB3 LYS 93 OK 53 53 - 100 Peak 1759 from aliabs.peaks (2.06, 1.90, 32.69 ppm; 3.51 A): 1 out of 16 assignments used, quality = 1.00: * HB3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 98 - HB2 GLN 62 poor 18 90 20 - 3.8-10.3 HB3 GLN 62 - HB3 LYS 24 poor 17 100 30 57 3.1-11.7 ~11371=22, 11373/3.0=13...(11) HG3 PRO 98 - HB2 GLN 62 far 15 100 15 - 2.4-9.3 HB3 LYS 61 - HB2 GLN 62 poor 9 76 35 35 4.1-6.8 1751/3.0=10, 6587/4.0=9...(10) HG2 PRO 98 - HB3 LYS 24 far 0 90 0 - 5.5-17.0 HB2 LEU 26 - HB3 LYS 24 far 0 82 0 - 5.7-10.4 HA ARG 35 - HB3 LYS 24 far 0 98 0 - 5.7-13.4 HG3 PRO 98 - HB3 LYS 24 far 0 100 0 - 6.2-17.4 HG2 PRO 98 - HB3 LYS 93 far 0 44 0 - 6.5-12.8 HG3 PRO 98 - HB3 LYS 93 far 0 53 0 - 7.2-13.9 HB3 LYS 34 - HB3 LYS 24 far 0 57 0 - 8.1-17.7 HB3 GLN 62 - HB3 LYS 93 far 0 54 0 - 8.5-14.1 HB2 LEU 26 - HB2 GLN 62 far 0 83 0 - 8.5-15.3 HB3 LYS 61 - HB3 LYS 24 far 0 75 0 - 8.6-17.5 HB2 PRO 33 - HB3 LYS 24 far 0 77 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 1760 from aliabs.peaks (2.26, 1.90, 32.69 ppm; 4.39 A): 2 out of 13 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 - HB3 LYS 24 poor 20 100 20 - 3.8-13.5 HG2 GLU 90 - HB3 LYS 93 poor 17 48 35 - 4.8-8.2 HG3 GLN 62 - HB3 LYS 24 poor 15 100 30 51 4.1-13.3 ~11373=14, 2.9/1759=11...(11) HB3 PRO 12 - HB3 LYS 24 far 12 77 15 - 3.6-23.0 HB3 PRO 12 - HB2 GLN 62 lone 6 78 45 18 1.9-13.1 1753/3.0=3, 1769/1.8=2...(8) HG3 GLU 90 - HB3 LYS 93 far 0 53 0 - 6.0-8.9 HG3 GLU 75 - HB3 LYS 93 far 0 27 0 - 7.6-12.0 HG3 GLN 62 - HB3 LYS 93 far 0 54 0 - 8.4-14.1 HG3 GLU 75 - HB3 LYS 24 far 0 62 0 - 8.8-20.6 HG2 GLN 62 - HB3 LYS 93 far 0 54 0 - 9.1-13.6 HB3 PRO 12 - HB3 LYS 93 far 0 36 0 - 9.3-24.0 Violated in 0 structures by 0.00 A. Peak 1761 from aliabs.peaks (2.26, 1.90, 32.69 ppm; 4.39 A): 2 out of 13 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 - HB3 LYS 24 poor 20 100 20 - 3.8-13.5 HG2 GLU 90 - HB3 LYS 93 poor 16 47 35 - 4.8-8.2 HG3 GLN 62 - HB3 LYS 24 poor 15 100 30 51 4.1-13.3 ~11373=14, 2.9/1759=11...(11) HB3 PRO 12 - HB3 LYS 24 far 12 80 15 - 3.6-23.0 HB3 PRO 12 - HB2 GLN 62 lone 7 81 45 18 1.9-13.1 1753/3.0=3, 1769/1.8=2...(8) HG3 GLU 90 - HB3 LYS 93 far 0 54 0 - 6.0-8.9 HG3 GLU 75 - HB3 LYS 93 far 0 26 0 - 7.6-12.0 HG3 GLN 62 - HB3 LYS 93 far 0 54 0 - 8.4-14.1 HG3 GLU 75 - HB3 LYS 24 far 0 59 0 - 8.8-20.6 HG2 GLN 62 - HB3 LYS 93 far 0 54 0 - 9.1-13.6 HB3 PRO 12 - HB3 LYS 93 far 0 37 0 - 9.3-24.0 Violated in 0 structures by 0.00 A. Peak 1765 from aliabs.peaks (4.64, 2.06, 32.69 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 16 - HB3 GLN 62 far 13 89 15 - 2.8-13.9 Violated in 0 structures by 0.00 A. Peak 1766 from aliabs.peaks (1.90, 2.06, 32.69 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 24 - HB3 GLN 62 poor 15 100 30 49 3.1-11.7 ~11371=21, 1759=12...(9) HB2 MET 59 - HB3 GLN 62 poor 11 92 30 40 2.2-8.0 6586/4.0=9, 1782/2.9=7...(11) HG3 PRO 12 - HB3 GLN 62 far 10 68 15 - 2.5-15.3 HB ILE 101 - HB3 GLN 62 far 0 99 0 - 7.2-13.2 HB3 LYS 93 - HB3 GLN 62 far 0 99 0 - 8.5-14.1 HB3 LEU 69 - HB3 GLN 62 far 0 99 0 - 9.0-14.3 QE MET 68 - HB3 GLN 62 far 0 87 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1767 from aliabs.peaks (2.06, 2.06, 32.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 62 + HB3 GLN 62 OK 100 100 - 100 Peak 1768 from aliabs.peaks (2.26, 2.06, 32.69 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 lone 5 78 40 15 3.0-13.9 1753/3.0=3, 1761/1.8=2...(6) Violated in 0 structures by 0.00 A. Peak 1769 from aliabs.peaks (2.26, 2.06, 32.69 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 lone 5 81 40 15 3.0-13.9 1753/3.0=3, 1761/1.8=2...(6) Violated in 0 structures by 0.00 A. Peak 1773 from aliabs.peaks (4.64, 2.26, 33.54 ppm; 4.99 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HA ASP 16 - HG3 GLN 62 far 9 89 10 - 5.1-13.5 HA GLN 111 - HB3 MET 113 far 6 43 15 - 5.8-7.9 HA PRO 129 - HB3 MET 113 far 6 62 10 - 6.3-10.7 HA ASP 16 - HG2 GLN 62 far 4 89 5 - 5.1-12.2 HA ASN 139 - HB3 MET 113 far 0 59 0 - 8.5-13.7 HA ASP 32 - HG2 GLN 62 far 0 99 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 1774 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 4 out of 20 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 41 92 70 64 3.2-8.0 4.8/9852=14...(14) HB2 MET 59 + HG2 GLN 62 OK 39 92 70 60 4.0-7.6 4.8/9852=14...(12) HB3 LYS 24 - HG3 GLN 62 poor 20 100 20 - 4.1-13.3 HB3 LYS 24 - HG2 GLN 62 far 10 100 10 - 3.8-13.5 HG3 PRO 12 - HG2 GLN 62 lone 4 68 30 17 4.0-13.0 1.8/94=2, 11136/9852=2...(8) HG3 PRO 12 - HG3 GLN 62 lone 4 68 30 17 3.1-14.4 ~94=2, 11136/9852=2...(8) HB ILE 101 - HG3 GLN 62 far 0 99 0 - 5.9-13.9 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 6.2-12.5 HB3 GLN 111 - HB3 MET 113 far 0 64 0 - 7.6-9.2 HB3 LEU 69 - HB3 MET 113 far 0 61 0 - 7.6-11.5 HB3 ARG 140 - HB3 MET 113 far 0 63 0 - 8.0-11.7 HB3 LYS 93 - HG3 GLN 62 far 0 99 0 - 8.4-14.1 HB2 ARG 144 - HB3 MET 113 far 0 38 0 - 8.8-17.4 HB3 LYS 93 - HG2 GLN 62 far 0 99 0 - 9.1-13.6 HB3 LEU 69 - HG3 GLN 62 far 0 99 0 - 9.1-14.8 HB3 LEU 69 - HG2 GLN 62 far 0 99 0 - 9.2-15.4 QE MET 68 - HG2 GLN 62 far 0 87 0 - 9.7-14.9 QE MET 68 - HG3 GLN 62 far 0 87 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 1775 from aliabs.peaks (2.06, 2.26, 33.54 ppm; 3.70 A): 4 out of 13 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 98 + HG3 GLN 62 OK 26 100 50 51 1.7-9.3 8327/9852=7, 6587/4.9=5...(23) HG3 PRO 98 + HG2 GLN 62 OK 20 100 40 50 2.7-8.1 8327/9852=7, 6587/4.9=5...(23) HB3 LYS 61 - HG2 GLN 62 poor 18 76 55 44 3.0-7.6 4.6/6588=14, 3.8/8329=10...(12) HG2 PRO 98 - HG3 GLN 62 poor 18 90 40 51 1.7-10.0 9144/9852=7...(22) HG2 PRO 98 - HG2 GLN 62 poor 18 90 40 49 2.9-8.6 9144/9852=6...(22) HB3 LYS 61 - HG3 GLN 62 far 8 76 10 - 4.4-7.4 HB2 LEU 26 - HG3 GLN 62 far 0 83 0 - 5.9-14.7 HD2 ARG 49 - HB3 MET 113 far 0 45 0 - 6.0-11.7 HB2 LEU 26 - HG2 GLN 62 far 0 83 0 - 6.7-15.7 HB2 PRO 129 - HB3 MET 113 far 0 36 0 - 7.2-11.5 HB2 GLU 131 - HB3 MET 113 far 0 38 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 1776 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 59 59 - 100 Peak 1777 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 58 58 - 100 Reference assignment not found: HG3 GLN 62 - HG2 GLN 62 Peak 1781 from aliabs.peaks (4.64, 2.26, 33.54 ppm; 4.99 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.1-4.1 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.9 3.9=100 HA ASP 16 - HG3 GLN 62 far 9 89 10 - 5.1-13.5 HA GLN 111 - HB3 MET 113 far 6 41 15 - 5.8-7.9 HA PRO 129 - HB3 MET 113 far 6 59 10 - 6.3-10.7 HA ASP 16 - HG2 GLN 62 far 4 89 5 - 5.1-12.2 HA ASN 139 - HB3 MET 113 far 0 57 0 - 8.5-13.7 HA ASP 32 - HG2 GLN 62 far 0 99 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 1782 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 4 out of 20 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 41 92 70 64 3.2-8.0 4.8/9852=14...(14) HB2 MET 59 + HG2 GLN 62 OK 39 92 70 60 4.0-7.6 4.8/9852=14...(12) HB3 LYS 24 - HG3 GLN 62 poor 20 100 20 - 4.1-13.3 HB3 LYS 24 - HG2 GLN 62 far 10 100 10 - 3.8-13.5 HG3 PRO 12 - HG2 GLN 62 lone 4 68 30 17 4.0-13.0 1.8/94=2, 11136/9852=2...(8) HG3 PRO 12 - HG3 GLN 62 lone 4 68 30 17 3.1-14.4 ~94=2, 11136/9852=2...(8) HB ILE 101 - HG3 GLN 62 far 0 99 0 - 5.9-13.9 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 6.2-12.5 HB3 GLN 111 - HB3 MET 113 far 0 62 0 - 7.6-9.2 HB3 LEU 69 - HB3 MET 113 far 0 59 0 - 7.6-11.5 HB3 ARG 140 - HB3 MET 113 far 0 60 0 - 8.0-11.7 HB3 LYS 93 - HG3 GLN 62 far 0 99 0 - 8.4-14.1 HB2 ARG 144 - HB3 MET 113 far 0 36 0 - 8.8-17.4 HB3 LYS 93 - HG2 GLN 62 far 0 99 0 - 9.1-13.6 HB3 LEU 69 - HG3 GLN 62 far 0 99 0 - 9.1-14.8 HB3 LEU 69 - HG2 GLN 62 far 0 99 0 - 9.2-15.4 QE MET 68 - HG2 GLN 62 far 0 87 0 - 9.7-14.9 QE MET 68 - HG3 GLN 62 far 0 87 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 1783 from aliabs.peaks (2.06, 2.26, 33.54 ppm; 3.70 A): 4 out of 13 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 98 + HG3 GLN 62 OK 26 100 50 51 1.7-9.3 8327/9852=7, 6587/4.9=5...(23) HG3 PRO 98 + HG2 GLN 62 OK 20 100 40 50 2.7-8.1 8327/9852=7, 6587/4.9=5...(23) HB3 LYS 61 - HG2 GLN 62 poor 18 76 55 44 3.0-7.6 4.6/6588=14, 3.8/8329=10...(13) HG2 PRO 98 - HG3 GLN 62 poor 18 90 40 51 1.7-10.0 9144/9852=7...(22) HG2 PRO 98 - HG2 GLN 62 poor 18 90 40 49 2.9-8.6 9144/9852=6...(22) HB3 LYS 61 - HG3 GLN 62 far 8 76 10 - 4.4-7.4 HB2 LEU 26 - HG3 GLN 62 far 0 83 0 - 5.9-14.7 HD2 ARG 49 - HB3 MET 113 far 0 43 0 - 6.0-11.7 HB2 LEU 26 - HG2 GLN 62 far 0 83 0 - 6.7-15.7 HB2 PRO 129 - HB3 MET 113 far 0 35 0 - 7.2-11.5 HB2 GLU 131 - HB3 MET 113 far 0 36 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 1784 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 57 57 - 100 Reference assignment not found: HG2 GLN 62 - HG3 GLN 62 Peak 1785 from aliabs.peaks (2.26, 2.26, 33.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 62 + HG3 GLN 62 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 100 100 - 100 HB3 MET 113 + HB3 MET 113 OK 56 56 - 100 Peak 1788 from aliabs.peaks (4.02, 4.02, 62.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 63 + HA VAL 63 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 87 87 - 100 HB2 SER 103 + HB2 SER 103 OK 63 63 - 100 Peak 1789 from aliabs.peaks (2.00, 4.02, 62.82 ppm; 3.72 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 56 + HA VAL 63 OK 69 89 85 92 3.8-6.4 2.1/10429=42...(17) QE MET 59 - HA VAL 63 far 10 100 10 - 4.3-7.7 QE MET 59 - HB2 SER 103 poor 10 67 40 36 3.2-9.8 10402/3403=13, 10401=11...(8) QE MET 11 - HB3 SER 100 far 9 88 10 - 4.2-18.0 QE MET 59 - HB3 SER 100 far 0 91 0 - 6.6-10.9 QE MET 11 - HA VAL 63 far 0 98 0 - 7.0-11.0 HB2 GLN 111 - HA VAL 63 far 0 97 0 - 7.4-10.1 QE MET 11 - HB2 SER 103 far 0 64 0 - 7.6-18.6 HB2 GLN 111 - HB2 SER 103 far 0 63 0 - 7.6-13.4 HB2 GLU 142 - HB2 SER 103 far 0 47 0 - 8.1-16.6 HB3 GLU 90 - HB3 SER 100 far 0 92 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1790 from aliabs.peaks (0.93, 4.02, 62.82 ppm; 3.44 A): 3 out of 10 assignments used, quality = 1.00: * QG1 VAL 63 + HA VAL 63 OK 100 100 100 100 2.7-3.2 3.2=100 QG2 VAL 63 + HA VAL 63 OK 76 76 100 100 2.1-2.9 3.2=100 HB2 LEU 64 + HA VAL 63 OK 75 95 95 84 4.2-5.7 ~8352=22, ~8353=17...(20) QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.4-10.4 HB2 LEU 108 - HA VAL 63 far 0 100 0 - 6.9-12.3 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 8.4-11.7 HB2 LEU 108 - HB2 SER 103 far 0 67 0 - 8.5-10.6 HB2 LEU 64 - HB2 SER 103 far 0 59 0 - 8.8-13.7 QG2 ILE 91 - HA VAL 63 far 0 93 0 - 10.0-12.3 QG2 VAL 63 - HB2 SER 103 far 0 44 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1791 from aliabs.peaks (0.95, 4.02, 62.82 ppm; 3.80 A): 2 out of 9 assignments used, quality = 1.00: * QG2 VAL 63 + HA VAL 63 OK 100 100 100 100 2.1-2.9 3.2=100 QG1 VAL 63 + HA VAL 63 OK 76 76 100 100 2.7-3.2 3.2=100 HB2 LEU 108 - HA VAL 63 far 0 68 0 - 6.9-12.3 QD1 LEU 29 - HA VAL 63 far 0 73 0 - 7.5-9.9 QG1 VAL 53 - HA VAL 63 far 0 87 0 - 8.4-11.7 HB2 LEU 108 - HB2 SER 103 far 0 39 0 - 8.5-10.6 HG3 ARG 35 - HA VAL 63 far 0 98 0 - 8.8-18.5 QG2 ILE 91 - HA VAL 63 far 0 98 0 - 10.0-12.3 QG2 VAL 63 - HB2 SER 103 far 0 68 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1793 from aliabs.peaks (4.02, 2.00, 31.91 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 63 + HB VAL 63 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 107 - HB VAL 63 far 0 99 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1794 from aliabs.peaks (2.00, 2.00, 31.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 63 + HB VAL 63 OK 100 100 - 100 Peak 1795 from aliabs.peaks (0.93, 2.00, 31.91 ppm; 2.80 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 63 + HB VAL 63 OK 76 76 100 100 2.1-2.1 2.1=100 HB2 LEU 64 - HB VAL 63 far 0 95 0 - 5.3-7.5 QD2 LEU 29 - HB VAL 63 far 0 99 0 - 5.9-10.3 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 7.7-12.5 HB2 LEU 108 - HB VAL 63 far 0 100 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 1796 from aliabs.peaks (0.95, 2.00, 31.91 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 63 + HB VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 63 + HB VAL 63 OK 76 76 100 100 2.1-2.1 2.1=100 HG3 ARG 35 - HB VAL 63 far 0 98 0 - 7.3-18.1 QD1 LEU 29 - HB VAL 63 far 0 73 0 - 7.6-9.4 QG1 VAL 53 - HB VAL 63 far 0 87 0 - 7.7-12.5 HB2 LEU 39 - HB VAL 63 far 0 68 0 - 8.3-14.7 HB2 LEU 108 - HB VAL 63 far 0 68 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 1798 from aliabs.peaks (4.02, 0.93, 21.61 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.99: * HA VAL 63 + QG1 VAL 63 OK 99 100 100 99 2.7-3.2 3.2=87, 1803/2.1=60...(16) HA LYS 114 - QG1 VAL 53 poor 17 38 45 - 3.4-7.7 HA MET 113 - QG1 VAL 53 far 0 35 0 - 6.3-10.1 HB THR 107 - QG1 VAL 63 far 0 99 0 - 8.4-11.8 HA VAL 63 - QG1 VAL 53 far 0 58 0 - 8.4-11.7 HA LEU 69 - QG1 VAL 63 far 0 93 0 - 8.6-10.9 HA GLU 37 - QG1 VAL 63 far 0 100 0 - 9.3-16.0 HB THR 107 - QG1 VAL 53 far 0 56 0 - 9.6-13.6 HA LEU 69 - QG1 VAL 53 far 0 49 0 - 9.9-14.1 Violated in 14 structures by 0.07 A. Peak 1799 from aliabs.peaks (2.00, 0.93, 21.61 ppm; 2.85 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 56 + QG1 VAL 63 OK 28 89 40 80 1.8-6.2 3.2/9869=25, 1804/2.1=24...(18) QE MET 11 - QG1 VAL 63 far 0 98 0 - 4.7-10.2 HG3 PRO 52 - QG1 VAL 53 far 0 57 0 - 4.7-6.6 HB ILE 56 - QG1 VAL 53 far 0 45 0 - 5.1-8.5 HB2 GLN 111 - QG1 VAL 53 far 0 53 0 - 5.1-9.3 QE MET 59 - QG1 VAL 63 far 0 100 0 - 5.2-8.3 QE MET 11 - QG1 VAL 53 far 0 54 0 - 5.8-17.2 QE MET 113 - QG1 VAL 53 far 0 58 0 - 6.1-9.3 HB2 GLN 111 - QG1 VAL 63 far 0 97 0 - 6.5-10.5 QE MET 59 - QG1 VAL 53 far 0 57 0 - 7.5-12.5 HB VAL 63 - QG1 VAL 53 far 0 58 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 1800 from aliabs.peaks (0.93, 0.93, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 63 + QG1 VAL 63 OK 100 100 - 100 QG1 VAL 53 + QG1 VAL 53 OK 57 57 - 100 Peak 1801 from aliabs.peaks (0.95, 0.93, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.87: QG1 VAL 63 + QG1 VAL 63 OK 76 76 - 100 QG1 VAL 53 + QG1 VAL 53 OK 44 44 - 100 Reference assignment not found: QG2 VAL 63 - QG1 VAL 63 Peak 1803 from aliabs.peaks (4.02, 0.95, 20.53 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.9 3.2=96, 1798/2.1=66...(18) HB THR 107 - QG2 VAL 63 far 0 99 0 - 6.8-11.2 HA LEU 69 - QG2 VAL 63 far 0 93 0 - 7.6-11.1 HB2 SER 103 - QG2 VAL 63 far 0 97 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1804 from aliabs.peaks (2.00, 0.95, 20.53 ppm; 2.89 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 63 + QG2 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 56 + QG2 VAL 63 OK 68 89 95 81 1.6-4.5 3.2/9866=17, ~8356=14...(21) QE MET 59 - QG2 VAL 63 far 0 100 0 - 4.8-7.9 HB2 GLN 111 - QG2 VAL 63 far 0 97 0 - 6.0-10.0 QE MET 11 - QG2 VAL 63 far 0 98 0 - 6.3-11.1 HB3 LYS 34 - QG2 VAL 63 far 0 65 0 - 9.2-15.7 QE MET 113 - QG2 VAL 63 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1805 from aliabs.peaks (0.93, 0.95, 20.53 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QG2 VAL 63 + QG2 VAL 63 OK 76 76 - 100 Reference assignment not found: QG1 VAL 63 - QG2 VAL 63 Peak 1806 from aliabs.peaks (0.95, 0.95, 20.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 63 + QG2 VAL 63 OK 100 100 - 100 Peak 1809 from aliabs.peaks (4.18, 4.18, 53.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HA LEU 64 OK 100 100 - 100 Peak 1810 from aliabs.peaks (0.92, 4.18, 53.78 ppm; 3.98 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.4-3.0 3.0=100 QG1 VAL 63 + HA LEU 64 OK 92 95 100 97 3.1-5.4 9875=44, 1802/3.0=39...(17) QD1 LEU 97 + HA LEU 64 OK 48 73 70 93 2.6-7.5 3.2/1811=23...(35) QG2 ILE 56 + HA LEU 64 OK 48 60 90 88 3.4-5.7 10622/3.0=26...(21) QD2 LEU 29 - HA LEU 64 poor 20 100 20 - 4.9-9.4 QD1 ILE 101 - HA LEU 64 far 7 71 10 - 4.5-8.0 HB2 LEU 108 - HA LEU 64 far 5 97 5 - 4.7-8.9 QG2 ILE 101 - HA LEU 64 far 0 65 0 - 6.0-9.4 QG2 ILE 91 - HA LEU 64 far 0 65 0 - 6.4-8.9 QG1 VAL 53 - HA LEU 64 far 0 87 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 1811 from aliabs.peaks (1.63, 4.18, 53.78 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 LEU 97 + HA LEU 64 OK 63 76 85 98 2.4-8.7 1819/3.0=26, ~3204=21...(41) HG LEU 108 - HA LEU 64 far 12 81 15 - 5.8-9.6 HD2 LYS 24 - HA LEU 64 far 10 100 10 - 3.9-14.3 HB2 PRO 57 - HA LEU 64 far 6 60 10 - 4.1-8.0 HB3 LEU 26 - HA LEU 64 far 0 87 0 - 6.5-10.7 Violated in 0 structures by 0.00 A. Peak 1812 from aliabs.peaks (1.15, 4.18, 53.78 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 64 + HA LEU 64 OK 100 100 100 100 2.7-3.8 3.7=100 QG2 THR 92 + HA LEU 64 OK 36 99 45 81 4.4-7.9 1852/1849=23...(15) QB ALA 105 - HA LEU 64 far 0 89 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 1813 from aliabs.peaks (0.65, 4.18, 53.78 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 64 + HA LEU 64 OK 100 100 100 100 3.8-4.1 4.0=100 QD1 ILE 56 + HA LEU 64 OK 67 100 70 96 3.8-6.9 1821/3.0=27, 1837/3.7=26...(24) Violated in 0 structures by 0.00 A. Peak 1814 from aliabs.peaks (0.87, 4.18, 53.78 ppm; 3.23 A): 4 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 100 100 100 100 2.6-3.5 1849=100, 2.1/1841=56...(16) QG2 ILE 56 + HA LEU 64 OK 59 78 90 84 3.4-5.7 6627/6622=24...(17) QD1 LEU 97 + HA LEU 64 OK 37 65 70 80 2.6-7.5 3.2/1811=14...(33) QD2 LEU 97 + HA LEU 64 OK 21 89 30 79 2.9-8.0 3.1/1811=15, ~3225=8...(32) QD1 ILE 101 - HA LEU 64 far 3 68 5 - 4.5-8.0 QG2 ILE 101 - HA LEU 64 far 0 73 0 - 6.0-9.4 Violated in 1 structures by 0.00 A. Peak 1817 from aliabs.peaks (4.18, 0.92, 42.22 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 88 - HB2 LEU 64 far 0 99 0 - 9.3-12.5 HA PHE 67 - HB2 LEU 64 far 0 73 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1818 from aliabs.peaks (0.92, 0.92, 42.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 64 + HB2 LEU 64 OK 100 100 - 100 Peak 1819 from aliabs.peaks (1.63, 0.92, 42.22 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HB3 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 97 + HB2 LEU 64 OK 68 76 90 100 3.9-10.2 1811/3.0=41, ~3207=40...(73) HG LEU 108 + HB2 LEU 64 OK 64 81 80 99 4.9-9.2 ~3489=30, 3.7/3466=27...(28) HB2 PRO 57 + HB2 LEU 64 OK 60 60 100 100 1.8-7.0 ~10628=87, ~8267=87...(45) HB3 LEU 26 - HB2 LEU 64 far 13 87 15 - 7.6-11.6 HD2 LYS 24 - HB2 LEU 64 far 10 100 10 - 6.0-14.9 HB2 LYS 114 - HB2 LEU 64 far 0 78 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1820 from aliabs.peaks (1.15, 0.92, 42.22 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.7-3.0 3.0=100 QG2 THR 92 - HB2 LEU 64 far 15 99 15 - 4.2-8.2 QB ALA 105 - HB2 LEU 64 far 0 89 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 1821 from aliabs.peaks (0.65, 0.92, 42.22 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 64 + HB2 LEU 64 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 ILE 56 + HB2 LEU 64 OK 89 100 90 99 2.7-6.4 ~11010=34, 1837/3.0=32...(48) QD1 ILE 83 - HB2 LEU 64 far 0 63 0 - 9.5-12.0 QD2 LEU 79 - HB2 LEU 64 far 0 89 0 - 10.0-12.1 HB3 LEU 116 - HB2 LEU 64 far 0 85 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1822 from aliabs.peaks (0.87, 0.92, 42.22 ppm; 2.86 A): 2 out of 6 assignments used, quality = 0.99: * QD1 LEU 64 + HB2 LEU 64 OK 97 100 100 97 2.3-3.1 3.2=72, 1849/3.0=43...(19) QG2 ILE 56 + HB2 LEU 64 OK 57 78 90 81 2.2-4.8 11010/1.8=24...(24) QD2 LEU 97 - HB2 LEU 64 far 9 89 10 - 3.7-9.6 QD1 LEU 97 - HB2 LEU 64 far 7 65 10 - 3.5-9.3 QD1 ILE 101 - HB2 LEU 64 far 0 68 0 - 4.8-7.7 QG2 ILE 101 - HB2 LEU 64 far 0 73 0 - 5.1-9.0 Violated in 2 structures by 0.01 A. Peak 1825 from aliabs.peaks (4.18, 1.63, 42.22 ppm; 4.95 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.2-2.5 3.0=100 HA TRP 88 + HB2 LEU 87 OK 91 91 100 100 4.2-6.0 8826/8881=54, ~7009=47...(22) HA LYS 76 + HB2 LEU 87 OK 23 67 35 100 5.9-7.6 8903/3.2=41...(26) HA PHE 67 - HB3 LEU 26 poor 19 34 55 - 3.4-8.8 HA LEU 64 - HB3 LEU 26 far 0 56 0 - 6.5-10.7 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 6.8-12.7 HA TRP 88 - HB3 LEU 64 far 0 99 0 - 8.1-11.6 HA PHE 43 - HB3 LEU 26 far 0 42 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 1826 from aliabs.peaks (0.92, 1.63, 42.22 ppm; 3.63 A): 4 out of 22 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 97 + HB3 LEU 64 OK 54 73 75 98 2.1-7.8 4.6/9131=31, 3.2/3204=21...(52) QG2 ILE 56 + HB3 LEU 64 OK 50 60 90 93 3.5-6.2 11010=36, 1842/3.1=14...(32) QD2 LEU 29 + HB3 LEU 26 OK 38 55 70 99 2.5-6.7 8074/3.2=58...(32) QD1 ILE 101 - HB3 LEU 64 poor 13 71 35 53 3.9-6.6 9175/9131=25...(11) HB2 LEU 108 - HB3 LEU 64 far 10 97 10 - 2.7-8.2 QG1 VAL 63 - HB3 LEU 64 far 9 95 10 - 4.5-6.5 QG1 VAL 63 - HB3 LEU 26 far 7 49 15 - 2.9-8.4 QG2 ILE 56 - HB3 LEU 26 poor 5 27 20 - 4.2-8.6 QG2 ILE 101 - HB3 LEU 64 far 3 65 5 - 5.0-8.1 QG2 ILE 91 - HB2 LEU 87 far 3 57 5 - 4.2-8.5 QG2 ILE 91 - HB3 LEU 64 far 0 65 0 - 6.2-8.5 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.4-11.1 QG2 ILE 91 - HB3 LEU 26 far 0 30 0 - 6.4-12.3 QD1 LEU 97 - HB3 LEU 26 far 0 34 0 - 7.4-13.7 HB2 LEU 108 - HB2 LEU 87 far 0 90 0 - 7.6-12.1 HB2 LEU 64 - HB3 LEU 26 far 0 56 0 - 7.6-11.6 QD1 LEU 97 - HB2 LEU 87 far 0 65 0 - 8.3-13.3 QG1 VAL 53 - HB3 LEU 64 far 0 87 0 - 8.4-11.8 QG1 VAL 53 - HB3 LEU 26 far 0 43 0 - 8.5-12.8 QG2 VAL 80 - HB2 LEU 87 far 0 86 0 - 9.3-11.9 QD1 ILE 101 - HB2 LEU 87 far 0 62 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1827 from aliabs.peaks (1.63, 1.63, 42.22 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 64 + HB3 LEU 64 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 91 91 - 100 HB3 LEU 26 + HB3 LEU 26 OK 43 43 - 100 Peak 1828 from aliabs.peaks (1.15, 1.63, 42.22 ppm; 4.29 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.4-2.9 3.0=100 QG2 THR 92 + HB3 LEU 64 OK 48 99 50 98 2.9-6.9 9031/9131=44...(28) HG2 LYS 76 + HB2 LEU 87 OK 24 81 30 100 4.6-7.5 11055/8880=38...(38) QB ALA 105 - HB2 LEU 87 far 4 80 5 - 5.7-7.5 HG LEU 64 - HB3 LEU 26 far 3 56 5 - 5.7-10.1 QG2 THR 92 - HB2 LEU 87 far 0 91 0 - 6.4-10.0 QB ALA 105 - HB3 LEU 64 far 0 89 0 - 7.5-10.5 QG2 THR 92 - HB3 LEU 26 far 0 53 0 - 8.0-14.4 HD2 LYS 123 - HB3 LEU 26 far 0 26 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 1829 from aliabs.peaks (0.65, 1.63, 42.22 ppm; 4.64 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.3-3.1 3.1=100 QD1 ILE 56 + HB3 LEU 64 OK 80 100 80 100 4.0-7.6 3.1/11010=64...(43) QD1 ILE 56 + HB3 LEU 26 OK 44 55 80 100 3.4-7.5 10595/3.1=78...(28) QD1 ILE 83 - HB2 LEU 87 far 5 55 10 - 4.9-9.5 QD2 LEU 64 - HB3 LEU 26 far 3 56 5 - 5.4-9.5 QD1 LEU 126 - HB2 LEU 87 far 0 93 0 - 7.8-12.1 QD2 LEU 79 - HB2 LEU 87 far 0 80 0 - 8.9-12.3 QD1 ILE 83 - HB3 LEU 64 far 0 63 0 - 9.2-12.3 HB3 LEU 116 - HB3 LEU 26 far 0 42 0 - 9.2-14.0 QD1 LEU 126 - HB3 LEU 26 far 0 55 0 - 9.5-16.1 QD2 LEU 79 - HB3 LEU 64 far 0 89 0 - 9.9-12.8 QD2 LEU 64 - HB2 LEU 87 far 0 94 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1830 from aliabs.peaks (0.87, 1.63, 42.22 ppm; 3.94 A): 5 out of 16 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.9-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 70 78 90 99 3.5-6.2 11010=54, 1822/1.8=36...(35) QD2 LEU 97 + HB3 LEU 64 OK 57 89 65 100 2.4-8.1 9133/9131=35...(64) QD1 LEU 97 + HB3 LEU 64 OK 52 65 80 99 2.1-7.8 4.6/9131=37, 3.2/3204=25...(56) QD1 ILE 101 + HB3 LEU 64 OK 23 68 55 62 3.9-6.6 9175/9131=28...(16) QG2 ILE 56 - HB3 LEU 26 poor 9 37 25 - 4.2-8.6 QG2 ILE 101 - HB3 LEU 64 far 7 73 10 - 5.0-8.1 QD1 LEU 64 - HB3 LEU 26 far 0 56 0 - 6.3-10.3 QG2 ILE 83 - HB2 LEU 87 far 0 94 0 - 7.1-9.5 HB3 LEU 42 - HB3 LEU 26 far 0 56 0 - 7.1-11.7 QD1 LEU 97 - HB3 LEU 26 far 0 30 0 - 7.4-13.7 QD1 LEU 64 - HB2 LEU 87 far 0 94 0 - 8.2-14.7 QD1 LEU 97 - HB2 LEU 87 far 0 57 0 - 8.3-13.3 QD2 LEU 97 - HB2 LEU 87 far 0 80 0 - 9.3-12.3 QD2 LEU 97 - HB3 LEU 26 far 0 44 0 - 9.6-14.5 QD1 ILE 101 - HB2 LEU 87 far 0 60 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1833 from aliabs.peaks (4.18, 1.15, 27.00 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + HG LEU 64 OK 100 100 100 100 2.7-3.8 3.7=100 HA PHE 67 - HG LEU 64 far 0 73 0 - 8.1-10.6 HA TRP 88 - HG LEU 64 far 0 99 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 1834 from aliabs.peaks (0.92, 1.15, 27.00 ppm; 4.18 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.7-3.0 3.0=100 QG2 ILE 56 + HG LEU 64 OK 56 60 95 98 1.9-6.2 3.1/1837=32...(31) HB2 LEU 108 + HG LEU 64 OK 51 97 55 96 3.3-8.8 1850/2.1=29, ~8369=22...(27) QD1 LEU 97 + HG LEU 64 OK 51 73 70 100 3.0-9.4 ~3214=23, 3228/2.1=20...(52) QG2 ILE 91 - HG LEU 64 poor 20 65 30 - 4.7-8.9 QG1 VAL 63 - HG LEU 64 poor 19 95 20 - 4.6-7.2 QD2 LEU 29 - HG LEU 64 far 5 100 5 - 5.2-9.8 QD1 ILE 101 - HG LEU 64 far 0 71 0 - 5.7-8.5 QG1 VAL 53 - HG LEU 64 far 0 87 0 - 7.0-10.5 QG2 ILE 101 - HG LEU 64 far 0 65 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 1835 from aliabs.peaks (1.63, 1.15, 27.00 ppm; 4.16 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 LEU 97 + HG LEU 64 OK 27 76 35 100 4.0-10.2 1.8/10105=25, ~3207=24...(60) HG LEU 108 + HG LEU 64 OK 23 81 35 81 4.2-9.6 1843/2.1=19, 1851/2.1=16...(19) HB2 PRO 57 - HG LEU 64 poor 12 60 20 - 3.3-6.8 HB3 LEU 26 - HG LEU 64 far 0 87 0 - 5.7-10.1 HD2 LYS 24 - HG LEU 64 far 0 100 0 - 5.9-14.7 HB2 LYS 114 - HG LEU 64 far 0 78 0 - 8.7-12.0 HG3 LYS 34 - HG LEU 64 far 0 100 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 1836 from aliabs.peaks (1.15, 1.15, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 64 + HG LEU 64 OK 100 100 - 100 Peak 1837 from aliabs.peaks (0.65, 1.15, 27.00 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 56 + HG LEU 64 OK 87 100 90 97 3.0-7.0 3.1/1838=24, 1821/3.0=22...(34) HB3 LEU 116 - HG LEU 64 far 0 85 0 - 8.2-11.4 QD2 LEU 79 - HG LEU 64 far 0 89 0 - 8.3-11.5 QD1 ILE 83 - HG LEU 64 far 0 63 0 - 8.3-11.9 QD1 LEU 126 - HG LEU 64 far 0 99 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1838 from aliabs.peaks (0.87, 1.15, 27.00 ppm; 3.56 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HG LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 56 + HG LEU 64 OK 68 78 90 96 1.9-6.2 1846/2.1=36...(29) QD1 LEU 97 + HG LEU 64 OK 42 65 65 98 3.0-9.4 ~3214=17, 3228/2.1=16...(54) QD2 LEU 97 - HG LEU 64 far 4 89 5 - 4.9-9.4 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 5.7-8.5 QG2 ILE 101 - HG LEU 64 far 0 73 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 1841 from aliabs.peaks (4.18, 0.65, 25.42 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.8-4.1 1849/2.1=82, 4.0=71...(20) HA TRP 88 - QD2 LEU 64 far 0 99 0 - 6.6-9.9 HA PHE 67 - QD2 LEU 64 far 0 73 0 - 7.5-8.7 HA PHE 43 - QD2 LEU 64 far 0 85 0 - 8.2-10.9 HA GLU 120 - QD2 LEU 64 far 0 92 0 - 10.0-12.8 Violated in 20 structures by 0.38 A. Peak 1842 from aliabs.peaks (0.92, 0.65, 25.42 ppm; 3.26 A): 4 out of 11 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.4 3.1=100 QG2 ILE 56 + QD2 LEU 64 OK 54 60 95 94 1.6-5.0 2.1/11013=24, 1463=21...(38) HB2 LEU 108 + QD2 LEU 64 OK 43 97 50 88 1.7-6.0 1850/2.1=24, 3.0/8369=21...(27) QD1 LEU 97 + QD2 LEU 64 OK 25 73 35 96 3.6-8.4 3228/2.1=17...(57) QG1 VAL 63 - QD2 LEU 64 far 5 95 5 - 4.3-6.7 QG2 ILE 91 - QD2 LEU 64 far 3 65 5 - 4.5-7.3 QG1 VAL 53 - QD2 LEU 64 far 0 87 0 - 5.0-8.1 QD1 ILE 101 - QD2 LEU 64 far 0 71 0 - 5.1-7.2 QG2 ILE 101 - QD2 LEU 64 far 0 65 0 - 5.4-8.6 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 5.8-9.2 QG2 ILE 136 - QD2 LEU 64 far 0 71 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 1843 from aliabs.peaks (1.63, 0.65, 25.42 ppm; 3.11 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.3-3.1 3.1=97, 3.0/1841=41...(28) HB2 PRO 57 + QD2 LEU 64 OK 59 60 100 98 1.7-4.3 2.3/11012=47...(36) HG LEU 108 + QD2 LEU 64 OK 24 81 45 67 2.9-7.4 3.7/8369=16, 1851/2.1=11...(18) HB2 LEU 97 - QD2 LEU 64 far 11 76 15 - 4.4-8.7 HB3 LEU 26 - QD2 LEU 64 far 0 87 0 - 5.4-9.5 HB2 LYS 114 - QD2 LEU 64 far 0 78 0 - 5.5-8.2 HD2 LYS 24 - QD2 LEU 64 far 0 100 0 - 6.5-13.4 HG3 LYS 34 - QD2 LEU 64 far 0 100 0 - 8.8-15.7 HG2 ARG 124 - QD2 LEU 64 far 0 68 0 - 9.1-14.1 HB2 LEU 87 - QD2 LEU 64 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1844 from aliabs.peaks (1.15, 0.65, 25.42 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 - QD2 LEU 64 poor 20 99 20 - 3.5-7.2 QB ALA 105 - QD2 LEU 64 far 0 89 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 1845 from aliabs.peaks (0.65, 0.65, 25.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + QD2 LEU 64 OK 100 100 - 100 Peak 1846 from aliabs.peaks (0.87, 0.65, 25.42 ppm; 2.60 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 56 + QD2 LEU 64 OK 59 78 90 84 1.6-5.0 1463=20, 1838/2.1=16...(27) QD1 LEU 97 - QD2 LEU 64 poor 13 65 20 - 3.6-8.4 QD2 LEU 97 - QD2 LEU 64 far 0 89 0 - 4.4-8.7 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 5.1-7.2 QG2 ILE 101 - QD2 LEU 64 far 0 73 0 - 5.4-8.6 QG2 ILE 136 - QD2 LEU 64 far 0 68 0 - 7.8-9.5 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 7.9-10.4 HB3 LEU 42 - QD2 LEU 64 far 0 100 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1849 from aliabs.peaks (4.18, 0.87, 22.38 ppm; 2.99 A): 1 out of 7 assignments used, quality = 0.96: * HA LEU 64 + QD1 LEU 64 OK 96 100 100 96 2.6-3.5 1841/2.1=48, 3.9=43...(16) HA LEU 64 - QD2 LEU 97 poor 14 68 20 - 2.9-8.0 HA TRP 88 - QD1 LEU 64 far 0 99 0 - 5.0-10.0 HA TRP 88 - QD2 LEU 97 far 0 65 0 - 5.8-8.9 HA PHE 67 - QD1 LEU 64 far 0 73 0 - 6.8-9.5 HA PHE 43 - QD1 LEU 64 far 0 85 0 - 9.2-13.0 HA PHE 38 - QD1 LEU 64 far 0 97 0 - 9.7-14.2 Violated in 16 structures by 0.25 A. Peak 1850 from aliabs.peaks (0.92, 0.87, 22.38 ppm; 2.50 A): 4 out of 21 assignments used, quality = 0.97: * HB2 LEU 64 + QD1 LEU 64 OK 89 100 100 89 2.3-3.1 3.2=48, 3.0/1849=32...(17) QD1 LEU 97 + QD2 LEU 97 OK 42 42 100 100 1.9-2.1 2.1=100 QD1 LEU 97 + QD1 LEU 64 OK 34 73 65 72 1.5-6.7 3228=19, 2.1/3214=15...(24) HB2 LEU 108 + QD1 LEU 64 OK 34 97 75 46 1.7-7.1 1842/2.1=8, 3.0/11018=7...(12) QD1 ILE 101 - QD2 LEU 97 poor 17 41 70 60 1.5-6.5 10179/2.1=17...(18) QG2 ILE 101 - QD2 LEU 97 poor 17 37 45 - 1.7-5.8 QG2 ILE 91 - QD1 LEU 64 poor 16 65 25 - 3.4-6.4 QG2 ILE 56 - QD1 LEU 64 far 9 60 15 - 1.7-6.4 QD1 ILE 101 - QD1 LEU 64 far 7 71 10 - 3.3-7.7 HB2 LEU 64 - QD2 LEU 97 far 7 68 10 - 3.7-9.6 HB2 LEU 108 - QD2 LEU 97 far 0 63 0 - 4.1-9.4 QG1 VAL 63 - QD1 LEU 64 far 0 95 0 - 4.4-7.0 QG2 ILE 101 - QD1 LEU 64 far 0 65 0 - 4.6-8.4 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.9-9.7 QG1 VAL 53 - QD1 LEU 64 far 0 87 0 - 5.5-10.1 QG1 VAL 63 - QD2 LEU 97 far 0 60 0 - 5.5-9.6 QG2 ILE 91 - QD2 LEU 97 far 0 37 0 - 5.7-8.4 QG2 ILE 56 - QD2 LEU 97 far 0 34 0 - 5.8-9.5 QD2 LEU 29 - QD2 LEU 97 far 0 67 0 - 6.3-12.0 QG2 ILE 136 - QD1 LEU 64 far 0 71 0 - 8.2-10.9 QG2 ILE 136 - QD2 LEU 97 far 0 41 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1851 from aliabs.peaks (1.63, 0.87, 22.38 ppm; 3.16 A): 6 out of 17 assignments used, quality = 1.00: * HB3 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-3.2 3.2=97, 1.8/1850=59...(33) HG LEU 108 + QD1 LEU 64 OK 51 81 90 71 1.8-8.3 3.0/1850=17, 1843/2.1=13...(23) HB2 LEU 97 + QD1 LEU 64 OK 47 76 65 95 1.9-7.3 1.8/3207=22, 3.0/3214=18...(50) HB2 LEU 97 + QD2 LEU 97 OK 44 44 100 100 2.0-3.2 3.1=100 HB2 PRO 57 + QD1 LEU 64 OK 30 60 50 99 3.9-6.2 2.3/10626=32, ~8267=27...(40) HB3 LEU 64 + QD2 LEU 97 OK 26 68 40 96 2.4-8.1 9131/9133=22...(58) HG LEU 108 - QD2 LEU 97 poor 12 48 25 - 3.8-7.9 HD2 LYS 24 - QD2 LEU 97 far 3 68 5 - 3.8-16.3 HD2 LYS 24 - QD1 LEU 64 far 0 100 0 - 4.8-14.0 HB2 PRO 57 - QD2 LEU 97 far 0 34 0 - 5.5-10.3 HB3 LEU 26 - QD1 LEU 64 far 0 87 0 - 6.3-10.3 HB2 LYS 114 - QD1 LEU 64 far 0 78 0 - 7.2-10.4 HB2 LEU 87 - QD1 LEU 64 far 0 99 0 - 8.2-14.7 HG3 LYS 34 - QD1 LEU 64 far 0 100 0 - 8.9-15.9 HG2 ARG 124 - QD1 LEU 64 far 0 68 0 - 9.0-14.1 HB2 LEU 87 - QD2 LEU 97 far 0 65 0 - 9.3-12.3 HB3 LEU 26 - QD2 LEU 97 far 0 53 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1852 from aliabs.peaks (1.15, 0.87, 22.38 ppm; 2.77 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 64 + QD1 LEU 64 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + QD2 LEU 97 OK 57 65 90 99 1.6-4.7 9130/2.1=37, 9027=37...(46) QG2 THR 92 + QD1 LEU 64 OK 57 99 75 77 1.7-7.4 9027=23, 3006/9017=11...(27) HG LEU 64 - QD2 LEU 97 far 0 68 0 - 4.9-9.4 QB ALA 105 - QD2 LEU 97 far 0 54 0 - 4.9-7.2 QB ALA 105 - QD1 LEU 64 far 0 89 0 - 5.8-9.7 HG2 LYS 76 - QD1 LEU 64 far 0 90 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 1853 from aliabs.peaks (0.65, 0.87, 22.38 ppm; 2.65 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 64 + QD1 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 56 - QD1 LEU 64 far 15 100 15 - 1.8-7.4 QD2 LEU 64 - QD2 LEU 97 far 0 68 0 - 4.4-8.7 QD1 ILE 83 - QD1 LEU 64 far 0 63 0 - 5.9-9.3 QD2 LEU 79 - QD1 LEU 64 far 0 89 0 - 6.5-9.7 QD1 ILE 56 - QD2 LEU 97 far 0 67 0 - 6.9-10.7 HB3 LEU 116 - QD1 LEU 64 far 0 85 0 - 7.4-10.7 QD1 LEU 126 - QD1 LEU 64 far 0 99 0 - 7.9-11.6 QD1 ILE 83 - QD2 LEU 97 far 0 35 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 1854 from aliabs.peaks (0.87, 0.87, 22.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 64 + QD1 LEU 64 OK 100 100 - 100 QD2 LEU 97 + QD2 LEU 97 OK 54 54 - 100 Peak 1857 from aliabs.peaks (4.36, 4.36, 52.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 Peak 1858 from aliabs.peaks (2.48, 4.36, 52.38 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 28 - HA ASP 65 poor 18 73 25 - 3.1-9.2 HB2 ASP 13 - HA ASP 65 far 0 73 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 1859 from aliabs.peaks (3.04, 4.36, 52.38 ppm; 4.54 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 67 + HA ASP 65 OK 22 92 25 95 5.1-7.4 3.7/8398=62...(20) HB2 TYR 27 - HA ASP 65 poor 16 85 35 54 2.5-9.2 1867=10, 10565/10901=10...(15) HE3 LYS 34 - HA ASP 65 far 4 87 5 - 5.2-16.3 HE2 LYS 34 - HA ASP 65 far 0 93 0 - 6.6-15.5 HE2 LYS 36 - HA ASP 65 far 0 89 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1862 from aliabs.peaks (4.36, 2.48, 38.87 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASN 96 - HB2 ASP 65 poor 19 95 20 - 2.8-12.1 HA ASP 30 - HB2 ASP 65 far 0 68 0 - 7.1-11.3 HA ILE 56 - HB2 ASP 65 far 0 83 0 - 7.4-11.4 HA TYR 70 - HB2 ASP 65 far 0 89 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1863 from aliabs.peaks (2.48, 2.48, 38.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 Peak 1864 from aliabs.peaks (3.04, 2.48, 38.87 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 34 - HB2 ASP 65 far 14 93 15 - 5.0-16.1 HB2 PHE 67 - HB2 ASP 65 far 14 92 15 - 3.8-7.9 HB2 TYR 27 - HB2 ASP 65 poor 9 85 25 40 3.0-11.0 4.7/6112=9, 8068/8066=7...(10) HE3 LYS 34 - HB2 ASP 65 far 4 87 5 - 3.8-16.9 Violated in 0 structures by 0.00 A. Peak 1867 from aliabs.peaks (4.36, 3.04, 38.87 ppm; 5.05 A): 1 out of 14 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 65 - HB2 PHE 67 poor 19 41 45 - 5.1-7.4 HA ASP 65 - HB2 TYR 27 poor 15 61 40 62 2.5-9.2 10901/10565=13, 1859=12...(15) HA ASN 96 - HB3 ASP 65 poor 14 95 40 36 2.4-13.8 9083/8730=26...(5) HA ILE 56 - HB2 TYR 27 far 4 44 10 - 5.4-13.5 HA ASP 30 - HB2 PHE 67 far 0 22 0 - 6.7-13.4 HA ASP 30 - HB3 ASP 65 far 0 68 0 - 7.3-11.5 HA ILE 56 - HB3 ASP 65 far 0 83 0 - 7.5-11.5 HA ASP 30 - HB2 TYR 27 far 0 35 0 - 7.7-11.0 HA TYR 70 - HB2 PHE 67 far 0 32 0 - 7.8-9.2 HA ASN 96 - HB2 PHE 67 far 0 36 0 - 8.1-16.2 HA TYR 70 - HB3 ASP 65 far 0 89 0 - 8.3-10.1 HA ASN 96 - HB2 TYR 27 far 0 53 0 - 8.3-17.2 HA ILE 56 - HB2 PHE 67 far 0 29 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 1868 from aliabs.peaks (2.48, 3.04, 38.87 ppm; 4.20 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 28 + HB2 TYR 27 OK 30 38 90 89 2.5-6.4 ~8050=44, 8049/1.8=44...(9) HG3 GLU 28 - HB3 ASP 65 poor 18 73 25 - 4.3-10.6 HB2 ASP 65 - HB2 TYR 27 poor 15 61 25 - 3.0-11.0 HB2 ASP 65 - HB2 PHE 67 poor 12 41 30 - 3.8-7.9 HG3 GLU 28 - HB2 PHE 67 far 0 25 0 - 5.9-13.5 HB2 ASP 13 - HB2 TYR 27 far 0 38 0 - 7.0-20.7 Violated in 0 structures by 0.00 A. Peak 1869 from aliabs.peaks (3.04, 3.04, 38.87 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 TYR 27 + HB2 TYR 27 OK 45 45 - 100 HB2 PHE 67 + HB2 PHE 67 OK 34 34 - 100 Peak 1871 from aliabs.peaks (7.64, 3.84, 56.99 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.8-2.9 2.8=100 H LEU 97 - HA LEU 66 poor 14 85 30 54 6.6-12.7 11422/2010=31...(5) Violated in 0 structures by 0.00 A. Peak 1872 from aliabs.peaks (3.84, 3.84, 56.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 66 + HA LEU 66 OK 100 100 - 100 Peak 1873 from aliabs.peaks (1.58, 3.84, 56.99 ppm; 5.25 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 108 - HA LEU 66 far 0 68 0 - 7.0-10.6 HG3 ARG 124 - HA LEU 66 far 0 100 0 - 7.4-14.3 HB2 LEU 97 - HA LEU 66 far 0 73 0 - 8.0-13.2 HB2 LEU 79 - HA LEU 66 far 0 93 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1874 from aliabs.peaks (1.47, 3.84, 56.99 ppm; 4.78 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 29 - HA LEU 66 far 4 89 5 - 5.7-9.7 HG2 LYS 24 - HA LEU 66 far 4 76 5 - 5.6-13.8 HD3 LYS 114 - HA LEU 66 far 0 71 0 - 6.9-13.5 HB3 LYS 114 - HA LEU 66 far 0 95 0 - 8.9-11.0 HB3 LYS 123 - HA LEU 66 far 0 90 0 - 9.0-14.4 HG12 ILE 91 - HA LEU 66 far 0 63 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1875 from aliabs.peaks (1.76, 3.84, 56.99 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 66 + HA LEU 66 OK 100 100 100 100 2.5-3.8 3.7=100 HG LEU 95 - HA LEU 66 poor 17 100 30 58 5.2-9.2 ~11441=30, ~9936=9...(14) HB3 ARG 35 - HA LEU 66 far 0 99 0 - 6.2-12.2 HG LEU 39 - HA LEU 66 far 0 96 0 - 6.3-8.1 HB3 MET 59 - HA LEU 66 far 0 89 0 - 7.7-12.1 HG LEU 72 - HA LEU 66 far 0 76 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 1876 from aliabs.peaks (0.60, 3.84, 56.99 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 66 + HA LEU 66 OK 100 100 100 100 1.5-2.5 1907=100, 1906/2.8=61...(23) QG1 VAL 71 - HA LEU 66 far 0 99 0 - 7.6-8.8 QD1 LEU 132 - HA LEU 66 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1877 from aliabs.peaks (0.69, 3.84, 56.99 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.2-3.9 4.0=100 QD2 LEU 39 + HA LEU 66 OK 98 98 100 100 3.6-5.7 11496/3.0=67...(28) HB3 LEU 116 - HA LEU 66 poor 18 92 20 - 5.4-7.8 QD1 ILE 83 - HA LEU 66 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1879 from aliabs.peaks (8.63, 3.84, 56.99 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.1-4.0 6660/3.6=82...(15) H LEU 42 - HA LEU 66 far 0 100 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 1880 from aliabs.peaks (1.38, 3.84, 56.99 ppm; 4.59 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.1-3.9 1.8/1881=74, 3.2/8462=71...(22) HG LEU 116 + HA LEU 66 OK 83 83 100 100 4.0-5.6 2.1/9372=83, 2.1/9375=64...(22) HB3 LEU 39 + HA LEU 66 OK 34 99 35 98 4.6-9.5 3.2/8117=43, ~11496=35...(27) HB2 ARG 35 - HA LEU 66 far 4 78 5 - 5.7-11.4 Violated in 0 structures by 0.00 A. Peak 1881 from aliabs.peaks (1.90, 3.84, 56.99 ppm; 4.45 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 66 OK 100 100 100 100 1.9-5.0 3.2/8462=67, 4.0/1879=51...(24) HB3 GLN 111 + HA LEU 66 OK 25 99 35 72 4.9-7.7 9890/1907=26...(12) HB3 LYS 24 - HA LEU 66 far 0 99 0 - 6.5-11.5 QE MET 68 - HA LEU 66 far 0 97 0 - 6.7-7.4 HB2 MET 59 - HA LEU 66 far 0 99 0 - 8.6-11.4 HB2 LYS 36 - HA LEU 66 far 0 57 0 - 9.1-14.7 HG3 PRO 12 - HA LEU 66 far 0 87 0 - 9.7-22.2 HB3 LYS 93 - HA LEU 66 far 0 93 0 - 9.9-15.1 Violated in 1 structures by 0.01 A. Peak 1883 from aliabs.peaks (3.84, 1.58, 43.18 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 68 + HB2 LEU 66 OK 72 78 100 92 7.1-7.9 10195/4.4=40, ~6663=40...(8) HA LYS 36 + HB2 LEU 66 OK 29 78 55 67 5.2-10.2 8117/11496=26...(10) HD2 PRO 118 - HB2 LEU 66 far 0 89 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 1884 from aliabs.peaks (1.58, 1.58, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 66 + HB2 LEU 66 OK 100 100 - 100 Peak 1885 from aliabs.peaks (1.47, 1.58, 43.18 ppm; 5.78 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 29 - HB2 LEU 66 far 9 89 10 - 5.9-10.9 HB3 LYS 123 - HB2 LEU 66 far 5 90 5 - 6.8-13.4 HG2 LYS 24 - HB2 LEU 66 far 4 76 5 - 5.5-14.1 HD3 LYS 114 - HB2 LEU 66 far 0 71 0 - 7.3-14.0 HB3 LYS 114 - HB2 LEU 66 far 0 95 0 - 8.9-10.9 HG LEU 126 - HB2 LEU 66 far 0 100 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 1886 from aliabs.peaks (1.76, 1.58, 43.18 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HB2 LEU 66 OK 96 96 100 100 3.9-6.1 2.1/11496=97, ~11497=95...(47) HB3 ARG 35 + HB2 LEU 66 OK 37 99 55 68 5.0-10.6 865/11496=27...(9) HG LEU 95 - HB2 LEU 66 poor 12 100 35 33 7.6-11.2 1875/3.0=15, 1903/3.1=6...(7) HD2 LYS 36 - HB2 LEU 66 far 0 60 0 - 9.1-14.0 HB3 ARG 55 - HB2 LEU 66 far 0 78 0 - 9.5-13.8 HG LEU 72 - HB2 LEU 66 far 0 76 0 - 9.5-13.3 HB3 MET 59 - HB2 LEU 66 far 0 89 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 1887 from aliabs.peaks (0.60, 1.58, 43.18 ppm; 6.05 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 7.6-9.5 QD1 LEU 132 - HB2 LEU 66 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1888 from aliabs.peaks (0.69, 1.58, 43.18 ppm; 4.55 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 39 + HB2 LEU 66 OK 98 98 100 100 1.7-4.0 11496=94, 11497/1.8=78...(50) HB3 LEU 116 + HB2 LEU 66 OK 64 92 70 100 4.6-7.5 3.2/11090=69, ~10690=48...(39) QD1 ILE 83 - HB2 LEU 66 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1891 from aliabs.peaks (3.84, 1.47, 43.18 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 68 + HB3 LEU 66 OK 71 78 100 91 7.3-8.1 10195/4.4=40, ~6663=40...(8) HA LYS 36 + HB3 LEU 66 OK 27 78 60 57 5.7-9.9 8117/11497=21...(8) HD2 PRO 118 - HB3 LEU 66 far 0 89 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 1892 from aliabs.peaks (1.58, 1.47, 43.18 ppm; 6.80 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 124 - HB3 LEU 66 poor 20 100 20 - 6.4-13.7 HG3 ARG 55 - HB3 LEU 66 far 0 73 0 - 8.6-15.4 HG3 LYS 36 - HB3 LEU 66 far 0 100 0 - 8.7-12.1 HG2 ARG 55 - HB3 LEU 66 far 0 78 0 - 8.7-14.9 HB2 LEU 79 - HB3 LEU 66 far 0 93 0 - 9.8-13.4 HG LEU 108 - HB3 LEU 66 far 0 68 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1893 from aliabs.peaks (1.47, 1.47, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB3 LEU 66 OK 100 100 - 100 Peak 1894 from aliabs.peaks (1.76, 1.47, 43.18 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 39 + HB3 LEU 66 OK 96 96 100 100 3.7-6.0 ~11496=98, 2.1/11497=85...(47) HB3 ARG 35 + HB3 LEU 66 OK 38 99 70 55 3.7-10.5 865/11497=23...(8) HG LEU 95 - HB3 LEU 66 poor 12 100 35 34 7.3-11.3 1875/3.0=15, 1903/3.1=6...(7) HB3 ARG 55 - HB3 LEU 66 far 0 78 0 - 8.6-13.6 HB3 MET 59 - HB3 LEU 66 far 0 89 0 - 9.3-14.6 HG LEU 72 - HB3 LEU 66 far 0 76 0 - 9.6-13.5 HD2 LYS 36 - HB3 LEU 66 far 0 60 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 1895 from aliabs.peaks (0.60, 1.47, 43.18 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.4-3.2 3.1=100 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 8.2-9.8 QD1 LEU 132 - HB3 LEU 66 far 0 100 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1896 from aliabs.peaks (0.69, 1.47, 43.18 ppm; 4.88 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.0-2.9 3.1=100 QD2 LEU 39 + HB3 LEU 66 OK 98 98 100 100 1.5-4.7 11496/1.8=93, 11497=83...(53) HB3 LEU 116 + HB3 LEU 66 OK 28 92 30 100 4.4-8.0 3.1/10690=69, ~11090=54...(43) QD1 ILE 83 - HB3 LEU 66 far 0 99 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1899 from aliabs.peaks (3.84, 1.76, 26.41 ppm; 6.80 A): 8 out of 12 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 2.5-3.8 3.7=100 HA LEU 66 + HG LEU 39 OK 85 85 100 100 6.3-8.1 ~11496=88, ~11497=83...(25) HA LEU 66 + HG LEU 95 OK 80 97 90 92 5.2-9.2 ~11441=69, ~10944=20...(14) HA MET 68 + HG LEU 95 OK 69 73 95 100 4.4-8.9 ~9933=46, ~8443=45...(29) HA LYS 36 + HG LEU 39 OK 60 60 100 100 2.0-4.7 9790/2.1=94, ~11242=73...(23) HA ALA 104 + HG LEU 95 OK 27 95 35 83 6.5-10.5 ~10117=51, ~10096=46...(7) HA LYS 36 + HG LEU 66 OK 25 78 45 71 5.9-11.2 9790/857=22...(11) HA LEU 72 + HG LEU 95 OK 24 58 45 90 6.0-9.8 3.9/3148=34, ~2121=18...(19) HA MET 68 - HG LEU 39 far 0 60 0 - 8.4-11.9 HA MET 68 - HG LEU 66 far 0 78 0 - 8.6-9.8 HA THR 110 - HG LEU 66 far 0 81 0 - 8.9-12.5 HD2 PRO 118 - HG LEU 66 far 0 89 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 1900 from aliabs.peaks (1.58, 1.76, 26.41 ppm; 6.80 A): 4 out of 19 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 66 + HG LEU 39 OK 85 85 100 100 3.9-6.1 11496/2.1=98, ~11497=95...(47) HG3 LYS 36 + HG LEU 39 OK 76 85 100 90 4.5-8.0 6206/6197=48...(13) HB2 LEU 97 + HG LEU 95 OK 58 68 85 100 4.4-10.0 ~10096=50, ~10117=44...(34) HG LEU 108 - HG LEU 95 poor 12 63 95 21 4.0-8.7 3495/8972=4, ~9074=3...(8) HB2 LEU 66 - HG LEU 95 poor 12 97 35 34 7.6-11.2 3.0/1875=15, 3.1/1903=6...(7) HG3 ARG 55 - HG LEU 66 far 11 73 15 - 7.2-13.3 HG3 ARG 124 - HG LEU 39 far 8 85 10 - 8.1-14.9 HG3 ARG 124 - HG LEU 66 far 5 100 5 - 8.0-16.4 HG3 ARG 109 - HG LEU 95 far 5 97 5 - 7.6-14.9 HG2 ARG 55 - HG LEU 66 far 4 78 5 - 7.9-12.9 HG LEU 108 - HG LEU 66 far 3 68 5 - 8.1-13.0 HG3 ARG 55 - HG LEU 39 far 0 56 0 - 8.3-16.9 HG3 LYS 36 - HG LEU 66 far 0 100 0 - 8.4-14.4 HB2 LEU 79 - HG LEU 95 far 0 88 0 - 8.7-14.7 HB2 LEU 79 - HG LEU 66 far 0 93 0 - 8.9-14.0 HG2 ARG 55 - HG LEU 39 far 0 60 0 - 9.2-16.0 HG2 ARG 109 - HG LEU 95 far 0 79 0 - 9.3-14.9 HB2 LEU 97 - HG LEU 66 far 0 73 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 1901 from aliabs.peaks (1.47, 1.76, 26.41 ppm; 6.80 A): 3 out of 17 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 66 + HG LEU 39 OK 85 85 100 100 3.7-6.0 ~11496=98, 11497/2.1=90...(45) HG12 ILE 91 + HG LEU 95 OK 47 58 90 91 4.8-8.5 3.0/11493=38, ~944=27...(14) HB3 LEU 29 - HG LEU 95 poor 17 83 60 35 5.5-11.2 10830/8389=22...(5) HB3 LEU 66 - HG LEU 95 poor 13 97 35 37 7.3-11.3 3.0/1875=15, 3.1/1903=6...(8) HB3 LYS 123 - HG LEU 39 far 11 71 15 - 7.5-13.5 HD3 LYS 114 - HG LEU 66 far 11 71 15 - 6.0-13.1 HB3 LEU 29 - HG LEU 39 far 10 70 15 - 6.5-10.7 HG2 LYS 24 - HG LEU 39 far 6 58 10 - 6.5-15.1 HB3 LEU 29 - HG LEU 66 far 4 89 5 - 7.6-11.1 HG2 LYS 24 - HG LEU 66 far 4 76 5 - 3.2-14.1 HB3 LYS 114 - HG LEU 66 lone 2 95 25 9 7.1-11.2 3759/10452=7 HG2 LYS 24 - HG LEU 95 lone 1 71 35 5 4.9-16.4 HG13 ILE 101 - HG LEU 95 far 0 63 0 - 8.3-12.5 HB3 LYS 123 - HG LEU 66 far 0 90 0 - 8.4-15.2 HD3 LYS 114 - HG LEU 95 far 0 66 0 - 9.7-19.3 HB2 LYS 76 - HG LEU 95 far 0 94 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 1902 from aliabs.peaks (1.76, 1.76, 26.41 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 66 + HG LEU 66 OK 100 100 - 100 HG LEU 95 + HG LEU 95 OK 97 97 - 100 HG LEU 39 + HG LEU 39 OK 77 77 - 100 Peak 1903 from aliabs.peaks (0.60, 1.76, 26.41 ppm; 4.52 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 + HG LEU 39 OK 38 85 45 100 4.8-6.8 ~11496=44, ~11497=40...(40) QD1 LEU 66 - HG LEU 95 poor 9 97 30 30 5.5-9.6 9857/11018=11...(7) QG1 VAL 71 - HG LEU 95 far 0 95 0 - 6.5-9.7 QG1 VAL 71 - HG LEU 39 far 0 82 0 - 8.4-12.8 QD1 LEU 132 - HG LEU 95 far 0 97 0 - 9.0-14.2 QG1 VAL 71 - HG LEU 66 far 0 99 0 - 9.1-11.2 QD1 LEU 132 - HG LEU 66 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1904 from aliabs.peaks (0.69, 1.76, 26.41 ppm; 5.23 A): 5 out of 12 assignments used, quality = 1.00: * QD2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 39 + HG LEU 66 OK 98 98 100 100 1.7-5.7 11496/2.9=86...(39) QD2 LEU 66 + HG LEU 39 OK 85 85 100 100 3.7-6.1 ~11496=59, ~11497=54...(40) QD2 LEU 39 + HG LEU 39 OK 81 81 100 100 2.1-2.1 2.1=100 HB3 LEU 116 + HG LEU 66 OK 23 92 25 100 4.3-7.9 3.2/11089=74, ~9393=65...(31) QD2 LEU 87 - HG LEU 95 far 7 66 10 - 5.7-12.4 QD2 LEU 66 - HG LEU 95 far 5 97 5 - 5.9-11.4 QD1 ILE 83 - HG LEU 95 far 5 96 5 - 6.3-12.0 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 7.3-11.7 QD2 LEU 39 - HG LEU 95 far 0 94 0 - 7.6-11.6 HB3 LEU 116 - HG LEU 95 far 0 87 0 - 8.3-14.1 QD1 ILE 83 - HG LEU 66 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1906 from aliabs.peaks (7.64, 0.60, 21.23 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-4.0 4.5=100 H LEU 97 - QD1 LEU 66 far 13 85 15 - 5.8-11.5 Violated in 0 structures by 0.00 A. Peak 1907 from aliabs.peaks (3.84, 0.60, 21.23 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.5-2.5 1876=77, 2.8/1906=52...(23) HA LYS 36 - QD1 LEU 66 far 0 78 0 - 6.5-10.4 HA THR 110 - QD1 LEU 66 far 0 81 0 - 6.7-8.9 HA MET 68 - QD1 LEU 66 far 0 78 0 - 6.9-8.1 HD2 PRO 118 - QD1 LEU 66 far 0 89 0 - 7.6-11.2 HA ALA 104 - QD1 LEU 66 far 0 99 0 - 8.6-10.3 HA LEU 72 - QD1 LEU 66 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1908 from aliabs.peaks (1.58, 0.60, 21.23 ppm; 3.53 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 108 - QD1 LEU 66 far 0 68 0 - 6.0-8.8 HB2 LEU 97 - QD1 LEU 66 far 0 73 0 - 6.7-11.5 HG3 ARG 55 - QD1 LEU 66 far 0 73 0 - 6.9-10.4 HG3 ARG 124 - QD1 LEU 66 far 0 100 0 - 7.5-13.0 HG2 ARG 109 - QD1 LEU 66 far 0 85 0 - 7.9-11.5 HB2 LEU 79 - QD1 LEU 66 far 0 93 0 - 7.9-11.3 HG2 ARG 55 - QD1 LEU 66 far 0 78 0 - 8.0-10.2 HG2 ARG 145 - QD1 LEU 66 far 0 92 0 - 8.0-23.1 HG3 ARG 109 - QD1 LEU 66 far 0 100 0 - 8.6-10.9 HG3 LYS 36 - QD1 LEU 66 far 0 100 0 - 8.8-12.7 HG3 ARG 145 - QD1 LEU 66 far 0 92 0 - 9.3-22.3 Violated in 0 structures by 0.00 A. Peak 1909 from aliabs.peaks (1.47, 0.60, 21.23 ppm; 3.32 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.4-3.2 3.1=100 HD3 LYS 114 - QD1 LEU 66 far 11 71 15 - 3.6-10.1 HG2 LYS 24 - QD1 LEU 66 far 4 76 5 - 2.7-12.2 HB3 LYS 114 - QD1 LEU 66 far 0 95 0 - 5.3-7.5 HB3 LEU 29 - QD1 LEU 66 far 0 89 0 - 6.6-10.0 HB3 LYS 123 - QD1 LEU 66 far 0 90 0 - 8.3-12.8 HG12 ILE 91 - QD1 LEU 66 far 0 63 0 - 9.0-11.3 HG13 ILE 101 - QD1 LEU 66 far 0 68 0 - 9.6-12.9 HG LEU 126 - QD1 LEU 66 far 0 100 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1910 from aliabs.peaks (1.76, 0.60, 21.23 ppm; 3.22 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 35 - QD1 LEU 66 far 5 99 5 - 4.5-10.9 HG LEU 39 - QD1 LEU 66 far 0 96 0 - 4.8-6.8 HG LEU 95 - QD1 LEU 66 far 0 100 0 - 5.5-9.6 HB3 MET 59 - QD1 LEU 66 far 0 89 0 - 6.0-10.0 HB3 ARG 55 - QD1 LEU 66 far 0 78 0 - 7.3-9.7 HB ILE 58 - QD1 LEU 66 far 0 60 0 - 7.9-10.7 HB2 PRO 12 - QD1 LEU 66 far 0 100 0 - 8.4-18.5 HG LEU 72 - QD1 LEU 66 far 0 76 0 - 8.8-11.4 HD2 LYS 36 - QD1 LEU 66 far 0 60 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1911 from aliabs.peaks (0.60, 0.60, 21.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 66 + QD1 LEU 66 OK 100 100 - 100 Peak 1912 from aliabs.peaks (0.69, 0.60, 21.23 ppm; 2.60 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 39 + QD1 LEU 66 OK 67 98 75 92 2.5-5.7 11496/3.1=22...(35) HB3 LEU 116 - QD1 LEU 66 far 9 92 10 - 4.0-6.2 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 7.3-9.2 QD2 LEU 87 - QD1 LEU 66 far 0 71 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1913 from aliabs.peaks (7.31, 0.60, 21.23 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 67 + QD1 LEU 66 OK 100 100 100 100 3.9-4.9 6650/2.1=90, 3.6/1907=85...(21) QD TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.6-3.5 2.2/9903=83, 2.5/9858=80...(28) H ASP 30 - QD1 LEU 66 far 0 100 0 - 8.9-11.9 QE PHE 106 - QD1 LEU 66 far 0 81 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 1914 from aliabs.peaks (7.64, 0.69, 24.82 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.6-4.4 4.5=100 H LEU 97 - QD2 LEU 66 far 0 85 0 - 6.6-13.8 Violated in 0 structures by 0.00 A. Peak 1915 from aliabs.peaks (3.84, 0.69, 24.82 ppm; 4.92 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.2-3.9 4.0=100 HA LYS 36 - QD2 LEU 66 poor 16 78 20 - 6.0-9.3 HD2 PRO 118 - QD2 LEU 66 far 0 89 0 - 6.8-11.6 HA MET 68 - QD2 LEU 66 far 0 78 0 - 7.3-8.7 HA THR 110 - QD2 LEU 66 far 0 81 0 - 8.3-10.7 HA ALA 104 - QD2 LEU 66 far 0 99 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 1916 from aliabs.peaks (1.58, 0.69, 24.82 ppm; 3.74 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LEU 66 + QD2 LEU 66 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 124 - QD2 LEU 66 far 0 100 0 - 6.3-12.9 HG3 ARG 55 - QD2 LEU 66 far 0 73 0 - 6.4-10.4 HB2 LEU 97 - QD2 LEU 66 far 0 73 0 - 6.6-14.1 HG2 ARG 55 - QD2 LEU 66 far 0 78 0 - 6.7-10.6 HG LEU 108 - QD2 LEU 66 far 0 68 0 - 8.0-10.8 HG2 ARG 145 - QD2 LEU 66 far 0 92 0 - 8.3-24.1 HG3 LYS 36 - QD2 LEU 66 far 0 100 0 - 8.3-11.4 HB2 LEU 79 - QD2 LEU 66 far 0 93 0 - 8.4-11.3 HG3 ARG 145 - QD2 LEU 66 far 0 92 0 - 9.7-23.5 HG2 ARG 109 - QD2 LEU 66 far 0 85 0 - 9.9-12.5 HD2 LYS 61 - QD2 LEU 66 far 0 92 0 - 9.9-17.9 HG3 ARG 109 - QD2 LEU 66 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1917 from aliabs.peaks (1.47, 0.69, 24.82 ppm; 3.73 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.0-2.9 3.1=100 HD3 LYS 114 - QD2 LEU 66 far 7 71 10 - 4.3-11.4 HG2 LYS 24 - QD2 LEU 66 far 4 76 5 - 2.0-13.7 HB3 LYS 114 - QD2 LEU 66 far 0 95 0 - 5.5-8.8 HB3 LEU 29 - QD2 LEU 66 far 0 89 0 - 5.6-10.7 HB3 LYS 123 - QD2 LEU 66 far 0 90 0 - 6.5-11.3 HG LEU 126 - QD2 LEU 66 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 1918 from aliabs.peaks (1.76, 0.69, 24.82 ppm; 3.56 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 39 + QD2 LEU 66 OK 66 96 70 99 3.7-6.1 851=35, 2.1/859=35...(41) HB3 ARG 35 - QD2 LEU 66 far 5 99 5 - 2.7-10.3 HG LEU 95 - QD2 LEU 66 far 0 100 0 - 5.9-11.4 HB3 MET 59 - QD2 LEU 66 far 0 89 0 - 6.7-12.6 HB3 ARG 55 - QD2 LEU 66 far 0 78 0 - 6.8-9.9 HB ILE 58 - QD2 LEU 66 far 0 60 0 - 8.5-12.5 HG LEU 72 - QD2 LEU 66 far 0 76 0 - 8.7-12.7 HB2 PRO 12 - QD2 LEU 66 far 0 100 0 - 8.9-20.8 HD2 LYS 36 - QD2 LEU 66 far 0 60 0 - 9.2-12.2 HB2 ARG 49 - QD2 LEU 66 far 0 83 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 1919 from aliabs.peaks (0.60, 0.69, 24.82 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 66 + QD2 LEU 66 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 132 - QD2 LEU 66 far 0 100 0 - 8.2-10.6 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1920 from aliabs.peaks (0.69, 0.69, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 66 + QD2 LEU 66 OK 100 100 - 100 Peak 1921 from aliabs.peaks (7.31, 0.69, 24.82 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 3.5-4.8 6650/2.1=94, 6649/3.1=81...(20) QD TYR 115 + QD2 LEU 66 OK 100 100 100 100 1.6-4.9 2.2/11522=82, ~9903=63...(37) H ASP 30 - QD2 LEU 66 far 0 100 0 - 7.4-12.1 HZ2 TRP 17 - QD2 LEU 66 far 0 83 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 1922 from aliabs.peaks (7.31, 4.20, 58.65 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: * H PHE 67 + HA PHE 67 OK 100 100 100 100 2.5-2.8 2.8=100 H ASP 30 - HA PHE 67 far 15 100 15 - 5.2-12.1 HZ2 TRP 17 - HA LYS 93 far 0 41 0 - 7.8-22.0 QD TYR 115 - HA PHE 67 far 0 100 0 - 8.4-10.1 H ASP 30 - HA LYS 93 far 0 57 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 1923 from aliabs.peaks (4.20, 4.20, 58.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 67 + HA PHE 67 OK 100 100 - 100 HA LYS 93 + HA LYS 93 OK 41 41 - 100 Peak 1924 from aliabs.peaks (3.02, 4.20, 58.65 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 65 + HA PHE 67 OK 91 92 100 99 5.1-7.4 ~8398=78, 6666/3.6=43...(14) HE2 LYS 34 + HA PHE 67 OK 44 60 90 81 2.0-16.7 ~11234=32, 3.7/10469=16...(18) HB3 ASP 65 - HA LYS 93 poor 17 47 35 - 6.7-13.5 HB2 HIS 10 - HA LYS 93 far 2 45 5 - 8.1-25.0 HE3 LYS 36 - HA PHE 67 far 0 100 0 - 8.5-13.6 HE2 LYS 36 - HA PHE 67 far 0 100 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 1925 from aliabs.peaks (2.95, 4.20, 58.65 ppm; 5.25 A): 4 out of 10 assignments used, quality = 1.00: * HB3 PHE 67 + HA PHE 67 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 93 + HA LYS 93 OK 57 57 100 100 2.1-5.8 5.9=70, 3.8/3057=66...(33) HE3 LYS 93 + HA LYS 93 OK 51 51 100 100 1.8-5.8 5.9=70, 3.8/3057=66...(33) HA VAL 71 + HA PHE 67 OK 51 63 85 95 4.8-6.9 2.9/6718=57, ~9904=37...(14) HB3 TYR 27 - HA PHE 67 far 9 89 10 - 5.0-12.9 HB2 ASP 30 - HA PHE 67 far 0 83 0 - 6.8-13.7 HB2 TYR 119 - HA PHE 67 far 0 92 0 - 6.9-11.7 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 8.3-12.5 HB2 ASP 30 - HA LYS 93 far 0 41 0 - 8.6-16.5 HE3 LYS 93 - HA PHE 67 far 0 96 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 1926 from aliabs.peaks (6.83, 4.20, 58.65 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + HA PHE 67 OK 100 100 100 100 2.2-3.3 3.7=100 QD PHE 67 - HA LYS 93 far 0 57 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1929 from aliabs.peaks (7.10, 4.20, 58.65 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.5-3.6 3.6=100 QD TYR 70 + HA PHE 67 OK 75 85 95 93 1.8-6.2 4.4/6700=49, 2.6/1932=35...(14) H MET 68 - HA LYS 93 far 0 57 0 - 9.0-12.4 QE PHE 45 - HA PHE 67 far 0 93 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 1930 from aliabs.peaks (7.51, 4.20, 58.65 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-4.5 6700=100, 6678/3.6=70...(20) Violated in 0 structures by 0.00 A. Peak 1931 from aliabs.peaks (3.15, 4.20, 58.65 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 70 + HA PHE 67 OK 100 100 100 100 3.4-6.5 6711/6700=96...(15) HA LEU 79 - HA PHE 67 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1932 from aliabs.peaks (2.73, 4.20, 58.65 ppm; 5.57 A): 2 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 2.6-5.6 6712/6700=79...(19) HB2 ASN 96 + HA LYS 93 OK 40 46 90 95 4.4-7.4 3.0/9085=85...(7) HB3 GLU 120 - HA PHE 67 far 10 100 10 - 5.0-11.7 HB2 ASN 96 - HA PHE 67 far 0 90 0 - 7.6-15.5 HB3 MET 46 - HA PHE 67 far 0 100 0 - 9.3-15.0 HB3 ASP 40 - HA PHE 67 far 0 71 0 - 9.4-12.8 HE2 LYS 76 - HA LYS 93 far 0 29 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1934 from aliabs.peaks (4.20, 3.02, 38.31 ppm; 6.41 A): 3 out of 6 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 67 + HB3 ASP 65 OK 41 41 100 98 5.1-7.4 ~8398=72, 3.6/6666=40...(14) HA LEU 64 + HB3 ASP 65 OK 23 25 100 94 4.2-5.8 3.6/6630=87...(6) HA LYS 93 - HB3 ASP 65 poor 7 29 25 - 6.7-13.5 HA LEU 64 - HB2 PHE 67 far 4 73 5 - 7.7-11.3 HA TRP 88 - HB3 ASP 65 far 0 33 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 1935 from aliabs.peaks (3.02, 3.02, 38.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 67 + HB2 PHE 67 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 34 34 - 100 Peak 1936 from aliabs.peaks (2.95, 3.02, 38.31 ppm; 4.18 A): 2 out of 18 assignments used, quality = 1.00: * HB3 PHE 67 + HB2 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 67 + HB3 ASP 65 OK 29 41 90 77 3.6-5.8 1943=34, 6655/6654=23...(13) HB3 TYR 27 - HB3 ASP 65 poor 10 32 30 - 2.3-10.2 HB3 TYR 27 - HB2 PHE 67 far 9 89 10 - 4.3-11.1 HB2 ASP 30 - HB2 PHE 67 far 4 83 5 - 5.3-12.1 HE3 LYS 93 - HB3 ASP 65 far 4 36 10 - 4.7-14.9 HE2 LYS 93 - HB3 ASP 65 far 0 41 0 - 5.7-15.2 HB2 ASP 30 - HB3 ASP 65 far 0 29 0 - 6.0-11.2 HA VAL 71 - HB2 PHE 67 far 0 63 0 - 6.3-8.5 HB2 TYR 115 - HB3 ASP 65 far 0 41 0 - 7.9-13.2 HB2 TYR 119 - HB2 PHE 67 far 0 92 0 - 8.4-13.3 HB3 HIS 14 - HB2 PHE 67 far 0 57 0 - 8.7-24.0 HB2 HIS 14 - HB3 ASP 65 far 0 27 0 - 8.8-18.5 HA VAL 71 - HB3 ASP 65 far 0 20 0 - 8.9-11.2 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.0-13.5 HE3 LYS 93 - HB2 PHE 67 far 0 96 0 - 9.2-16.2 HB2 HIS 14 - HB2 PHE 67 far 0 78 0 - 9.6-23.8 HE2 LYS 93 - HB2 PHE 67 far 0 100 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 1941 from aliabs.peaks (7.31, 2.95, 38.31 ppm; 4.78 A): 3 out of 10 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.1-2.8 3.7=100 QE PHE 106 + HB2 PHE 106 OK 55 55 100 100 4.4-4.4 4.4=100 H ASP 30 + HB3 PHE 67 OK 22 100 45 49 3.0-9.1 6134/10536=18...(7) H PHE 67 - HB3 TYR 27 poor 13 33 40 - 2.7-11.1 H ASP 30 - HB3 TYR 27 far 2 33 5 - 5.4-9.2 QD TYR 115 - HB3 TYR 27 far 0 33 0 - 6.6-14.4 QD TYR 115 - HB2 TYR 119 far 0 70 0 - 7.7-10.1 H PHE 67 - HB2 TYR 119 far 0 71 0 - 8.1-13.0 HZ2 TRP 17 - HB3 TYR 27 far 0 23 0 - 9.2-22.9 QD TYR 115 - HB3 PHE 67 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1943 from aliabs.peaks (3.02, 2.95, 38.31 ppm; 4.04 A): 2 out of 11 assignments used, quality = 1.00: * HB2 PHE 67 + HB3 PHE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 65 + HB3 PHE 67 OK 59 92 90 71 3.6-5.8 6654/6655=23...(13) HE2 LYS 34 - HB3 PHE 67 poor 15 60 65 38 1.9-14.2 3.7/1192=8, 1924/3.0=5...(11) HB3 ASP 65 - HB3 TYR 27 poor 8 27 30 - 2.3-10.2 HB2 PHE 67 - HB3 TYR 27 far 3 33 10 - 4.3-11.1 HE2 LYS 36 - HB3 TYR 27 far 2 33 5 - 5.1-10.5 HE3 LYS 36 - HB3 TYR 27 far 0 33 0 - 6.7-10.6 HE2 LYS 36 - HB3 PHE 67 far 0 100 0 - 7.3-12.3 HE3 LYS 36 - HB3 PHE 67 far 0 100 0 - 7.4-12.0 HE2 LYS 34 - HB2 TYR 119 far 0 35 0 - 7.4-22.8 HB2 PHE 67 - HB2 TYR 119 far 0 71 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 1944 from aliabs.peaks (2.95, 2.95, 38.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PHE 67 + HB3 PHE 67 OK 100 100 - 100 HB2 PHE 106 + HB2 PHE 106 OK 77 77 - 100 HB2 TYR 119 + HB2 TYR 119 OK 59 59 - 100 HB3 TYR 27 + HB3 TYR 27 OK 25 25 - 100 Peak 1948 from aliabs.peaks (7.10, 2.95, 38.31 ppm; 4.67 A): 4 out of 7 assignments used, quality = 1.00: * H MET 68 + HB3 PHE 67 OK 100 100 100 100 2.0-4.0 4.4=100 QD TYR 70 + HB3 PHE 67 OK 66 85 90 87 4.5-8.5 1929/3.0=28, ~1931=24...(13) QE PHE 45 + HB2 TYR 119 OK 57 61 95 99 1.9-6.2 9428/3.0=60, ~9429=41...(15) QD PHE 106 + HB2 PHE 106 OK 41 41 100 100 2.3-2.5 2.5=100 QD TYR 70 - HB2 TYR 119 poor 7 53 45 28 2.8-8.6 ~4752=27 H MET 68 - HB3 TYR 27 far 3 33 10 - 5.4-10.4 QD TYR 70 - HB3 TYR 27 far 1 24 5 - 6.2-15.0 Violated in 0 structures by 0.00 A. Peak 1949 from aliabs.peaks (7.10, 3.86, 55.29 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + HA MET 68 OK 100 100 100 100 2.8-2.9 2.9=100 QD TYR 70 + HA MET 68 OK 48 85 70 80 3.8-7.4 5.0/6719=45, 4.4/6702=21...(10) QD PHE 106 - HA ALA 104 poor 19 35 55 - 3.9-6.4 Violated in 0 structures by 0.00 A. Peak 1950 from aliabs.peaks (3.86, 3.86, 55.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 68 + HA MET 68 OK 100 100 - 100 HA ALA 104 + HA ALA 104 OK 58 58 - 100 Peak 1951 from aliabs.peaks (1.67, 3.86, 55.29 ppm; 4.07 A): 4 out of 15 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.8-3.0 3.0=100 HB VAL 71 + HA MET 68 OK 99 99 100 100 1.7-3.0 2.1/8506=90, 2.1/8438=77...(25) HG LEU 97 + HA ALA 104 OK 41 60 80 86 2.3-9.0 3212/2.1=22, ~3226=19...(17) HB2 LEU 95 + HA MET 68 OK 38 99 40 96 4.2-10.0 1977/3.7=21, 6685/3.6=16...(38) HB3 LEU 26 - HA MET 68 far 11 71 15 - 3.9-10.7 HB2 PRO 57 - HA ALA 104 far 3 58 5 - 5.4-9.9 HG LEU 26 - HA MET 68 far 0 87 0 - 5.7-10.8 HD3 LYS 93 - HA MET 68 far 0 99 0 - 6.0-12.9 HB2 LEU 95 - HA ALA 104 far 0 65 0 - 6.3-11.7 HG2 ARG 124 - HA MET 68 far 0 89 0 - 6.3-10.4 HD3 LYS 93 - HA ALA 104 far 0 65 0 - 6.7-15.0 HG2 ARG 89 - HA ALA 104 far 0 65 0 - 7.2-11.4 HB2 ARG 145 - HA ALA 104 far 0 67 0 - 8.2-23.9 HG LEU 97 - HA MET 68 far 0 96 0 - 9.4-15.3 HD2 LYS 86 - HA ALA 104 far 0 33 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1952 from aliabs.peaks (1.82, 3.86, 55.29 ppm; 3.79 A): 2 out of 13 assignments used, quality = 1.00: * HB3 MET 68 + HA MET 68 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 72 + HA MET 68 OK 37 93 40 98 2.5-7.2 3.4/9874=43, 3.2/2142=31...(38) HB2 LYS 24 - HA MET 68 poor 17 99 25 70 4.1-14.4 1989/3.7=15...(16) HD3 LYS 34 - HA MET 68 far 12 78 15 - 4.5-15.6 HD2 LYS 34 - HA MET 68 far 0 60 0 - 5.4-15.7 HG2 PRO 57 - HA ALA 104 far 0 44 0 - 6.2-10.4 HB2 ARG 124 - HA MET 68 far 0 97 0 - 6.6-11.3 HB2 LYS 24 - HA ALA 104 far 0 65 0 - 7.3-19.6 HD3 LYS 86 - HA ALA 104 far 0 45 0 - 8.2-13.5 HB2 MET 11 - HA ALA 104 far 0 65 0 - 8.5-22.7 HB2 LYS 93 - HA MET 68 far 0 83 0 - 9.0-12.2 HB2 LYS 93 - HA ALA 104 far 0 49 0 - 9.1-12.9 HG2 PRO 57 - HA MET 68 far 0 76 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1953 from aliabs.peaks (2.43, 3.86, 55.29 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: * HG2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-4.1 3.7=100 HB ILE 91 - HA MET 68 far 0 71 0 - 6.8-9.1 HB ILE 91 - HA ALA 104 far 0 40 0 - 6.9-9.5 HG2 MET 11 - HA ALA 104 far 0 63 0 - 7.0-21.3 HB3 PRO 33 - HA MET 68 far 0 100 0 - 8.6-16.3 HG3 GLU 28 - HA MET 68 far 0 73 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 1954 from aliabs.peaks (2.54, 3.86, 55.29 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 2.2-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 1955 from aliabs.peaks (1.91, 3.86, 55.29 ppm; 4.07 A): 3 out of 16 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.4-2.9 8426/8506=70, 4.6=68...(32) HB ILE 101 + HA ALA 104 OK 61 61 100 100 2.3-5.5 9199/2.1=65, 2.1/9169=48...(25) HB2 MET 59 + HA ALA 104 OK 26 67 50 79 4.1-9.2 1607/10402=52...(11) HB3 LYS 24 - HA MET 68 poor 15 89 25 70 4.0-13.0 1965/3.0=14, 1989/3.7=13...(14) HB3 LEU 69 - HA MET 68 far 10 97 10 - 5.5-6.6 HG3 PRO 12 - HA ALA 104 far 0 64 0 - 6.5-18.9 HB3 LYS 24 - HA ALA 104 far 0 54 0 - 6.6-19.2 HB3 ARG 89 - HA ALA 104 far 0 56 0 - 7.5-10.2 HB3 GLN 111 - HA ALA 104 far 0 54 0 - 7.7-9.7 HB3 LEU 69 - HA ALA 104 far 0 62 0 - 7.7-11.7 HB3 LYS 93 - HA MET 68 far 0 73 0 - 7.9-12.7 HB2 LYS 86 - HA ALA 104 far 0 65 0 - 8.0-11.1 HB2 GLN 62 - HA ALA 104 far 0 52 0 - 8.1-13.6 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 8.2-11.3 HB3 LYS 93 - HA ALA 104 far 0 42 0 - 8.9-11.9 HG13 ILE 83 - HA ALA 104 far 0 58 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1956 from aliabs.peaks (8.63, 3.86, 55.29 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HA MET 68 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from aliabs.peaks (8.32, 3.86, 55.29 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 71 + HA MET 68 OK 100 100 100 100 3.0-4.0 6719=100, 2092/8506=89...(22) Violated in 0 structures by 0.00 A. Peak 1958 from aliabs.peaks (1.67, 3.86, 55.29 ppm; 4.07 A): 4 out of 14 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 1.7-3.0 2.1/8506=90, 2.1/8438=77...(26) HB2 MET 68 + HA MET 68 OK 99 99 100 100 2.8-3.0 3.0=100 HB2 LEU 95 + HA MET 68 OK 39 100 40 97 4.2-10.0 1977/3.7=21, 6685/3.6=16...(38) HG LEU 97 + HA ALA 104 OK 35 52 80 84 2.3-9.0 ~3226=19, 3212/2.1=19...(17) HB3 LEU 26 - HA MET 68 far 13 85 15 - 3.9-10.7 HB2 PRO 57 - HA ALA 104 far 3 64 5 - 5.4-9.9 HG LEU 26 - HA MET 68 far 0 73 0 - 5.7-10.8 HD3 LYS 93 - HA MET 68 far 0 100 0 - 6.0-12.9 HB2 LEU 95 - HA ALA 104 far 0 67 0 - 6.3-11.7 HG2 ARG 124 - HA MET 68 far 0 97 0 - 6.3-10.4 HD3 LYS 93 - HA ALA 104 far 0 67 0 - 6.7-15.0 HG2 ARG 89 - HA ALA 104 far 0 67 0 - 7.2-11.4 HB2 ARG 145 - HA ALA 104 far 0 67 0 - 8.2-23.9 HG LEU 97 - HA MET 68 far 0 87 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 1959 from aliabs.peaks (7.10, 1.67, 30.27 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HB2 MET 68 OK 100 100 100 100 2.1-3.3 3.6=100 QD TYR 70 - HB2 MET 68 far 0 85 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 1960 from aliabs.peaks (3.86, 1.67, 30.27 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + HB2 MET 68 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 66 + HB2 MET 68 OK 23 78 45 66 4.9-6.5 1879/1966=29...(11) HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.1-8.2 HA LYS 36 - HB2 MET 68 far 0 100 0 - 8.5-16.4 Violated in 0 structures by 0.00 A. Peak 1961 from aliabs.peaks (1.67, 1.67, 30.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 68 + HB2 MET 68 OK 100 100 - 100 Peak 1962 from aliabs.peaks (1.82, 1.67, 30.27 ppm; 3.34 A): 3 out of 8 assignments used, quality = 1.00: * HB3 MET 68 + HB2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 + HB2 MET 68 OK 28 93 30 99 3.5-8.3 3.2/8430=18, ~9912=16...(58) HB2 LYS 24 + HB2 MET 68 OK 23 99 30 79 2.2-13.0 1989/2.9=14, 1965=14...(24) HD3 LYS 34 - HB2 MET 68 far 0 78 0 - 5.0-14.8 HD2 LYS 34 - HB2 MET 68 far 0 60 0 - 5.2-14.8 HB2 LYS 93 - HB2 MET 68 far 0 83 0 - 6.7-11.0 HG2 PRO 57 - HB2 MET 68 far 0 76 0 - 8.0-12.3 HB2 ARG 124 - HB2 MET 68 far 0 97 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 1963 from aliabs.peaks (2.43, 1.67, 30.27 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + HB2 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB ILE 91 - HB2 MET 68 far 0 71 0 - 6.2-9.4 HG3 GLU 28 - HB2 MET 68 far 0 73 0 - 6.8-13.2 HB3 PRO 33 - HB2 MET 68 far 0 100 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 1964 from aliabs.peaks (2.54, 1.67, 30.27 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB2 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1965 from aliabs.peaks (1.91, 1.67, 30.27 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 2.9-3.8 1996/2.9=67, 4.2=64...(20) HB3 LYS 24 + HB2 MET 68 OK 34 89 45 85 3.6-11.8 1989/2.9=13, 1962=13...(24) HB3 LEU 69 + HB2 MET 68 OK 26 97 30 89 4.5-6.1 4.0/1966=38, 6676/3.6=14...(21) HB3 LYS 93 - HB2 MET 68 far 0 73 0 - 6.6-11.4 HB2 MET 59 - HB2 MET 68 far 0 100 0 - 8.3-12.1 HB2 GLN 62 - HB2 MET 68 far 0 87 0 - 8.4-13.2 HB3 GLN 111 - HB2 MET 68 far 0 89 0 - 9.1-12.4 HG3 PRO 12 - HB2 MET 68 far 0 99 0 - 9.5-24.7 Violated in 2 structures by 0.00 A. Peak 1966 from aliabs.peaks (8.63, 1.67, 30.27 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB2 MET 68 OK 100 100 100 100 1.9-3.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 1967 from aliabs.peaks (7.10, 1.82, 30.27 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * H MET 68 + HB3 MET 68 OK 100 100 100 100 2.1-3.6 3.6=100 QD TYR 70 - HB3 MET 68 far 0 85 0 - 5.9-8.9 QD TYR 70 - HB VAL 80 far 0 71 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1968 from aliabs.peaks (3.86, 1.82, 30.27 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 68 + HB3 MET 68 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 SER 127 + HB VAL 80 OK 76 76 100 100 3.1-4.9 8747/2.1=65, ~9991=52...(15) HA LEU 72 - HB3 MET 68 poor 20 99 20 - 4.7-7.9 HA LEU 66 - HB3 MET 68 far 0 78 0 - 5.6-7.3 HD2 PRO 118 - HB VAL 80 far 0 89 0 - 7.8-13.2 HA GLN 133 - HB VAL 80 far 0 73 0 - 8.4-9.2 HA LYS 36 - HB3 MET 68 far 0 100 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 1969 from aliabs.peaks (1.67, 1.82, 30.27 ppm; 2.97 A): 4 out of 14 assignments used, quality = 1.00: * HB2 MET 68 + HB3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 141 + HB2 ARG 141 OK 95 95 100 100 2.2-3.0 2.8=100 HB VAL 71 + HB3 MET 68 OK 44 99 45 98 3.2-5.5 ~8506=19, 2085/3.0=19...(34) HB2 LEU 95 + HB3 MET 68 OK 40 99 45 89 2.0-10.1 1977/2.9=14, ~10942=12...(37) HD3 LYS 93 - HB3 MET 68 far 5 99 5 - 4.3-11.4 HB3 LEU 26 - HB3 MET 68 far 0 71 0 - 4.6-11.1 HG LEU 26 - HB3 MET 68 far 0 87 0 - 5.4-11.0 HG2 ARG 140 - HB2 ARG 141 far 0 86 0 - 6.5-8.2 HG13 ILE 136 - HB VAL 80 far 0 89 0 - 6.9-10.0 HG LEU 97 - HB3 MET 68 far 0 96 0 - 7.0-14.1 HB2 ARG 145 - HB2 ARG 141 far 0 99 0 - 8.3-14.2 HG2 ARG 124 - HB VAL 80 far 0 75 0 - 8.6-13.4 HG2 ARG 124 - HB3 MET 68 far 0 89 0 - 8.6-12.4 HB2 PRO 57 - HB3 MET 68 far 0 93 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 1970 from aliabs.peaks (1.82, 1.82, 30.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 68 + HB3 MET 68 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 88 88 - 100 Peak 1971 from aliabs.peaks (2.43, 1.82, 30.27 ppm; 3.78 A): 2 out of 9 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLU 131 + HB VAL 80 OK 36 56 65 100 3.3-6.5 ~8751=34, ~8759=33...(31) HB ILE 91 - HB3 MET 68 far 7 71 10 - 5.1-9.2 HB3 PRO 118 - HB VAL 80 far 0 76 0 - 5.8-14.0 HG3 GLU 28 - HB3 MET 68 far 0 73 0 - 7.4-14.4 HG3 GLN 133 - HB2 ARG 141 far 0 95 0 - 8.3-14.1 HG2 GLN 133 - HB2 ARG 141 far 0 96 0 - 9.4-14.7 HG3 GLN 133 - HB VAL 80 far 0 84 0 - 9.5-11.2 HB3 PRO 33 - HB3 MET 68 far 0 100 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 1972 from aliabs.peaks (2.54, 1.82, 30.27 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HB3 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1973 from aliabs.peaks (1.91, 1.82, 30.27 ppm; 3.94 A): 6 out of 16 assignments used, quality = 1.00: * QE MET 68 + HB3 MET 68 OK 100 100 100 100 1.6-3.5 4.2=84, 1996/2.9=76...(25) HB3 ARG 141 + HB2 ARG 141 OK 63 63 100 100 1.8-1.8 1.8=100 HB2 ARG 140 + HB2 ARG 141 OK 36 94 55 70 4.3-7.0 7834/7841=53...(8) HB3 LYS 24 + HB3 MET 68 OK 32 89 40 90 3.4-13.5 1965/1.8=18...(24) HB3 LEU 69 + HB3 MET 68 OK 31 97 35 92 4.7-6.7 4.0/1974=44, 3.0/2009=20...(25) HB3 LEU 132 + HB VAL 80 OK 28 62 45 100 4.7-7.1 9947/2.1=58, ~8754=54...(38) HB3 ARG 140 - HB2 ARG 141 far 0 73 0 - 5.4-7.1 HB3 LYS 93 - HB3 MET 68 far 0 73 0 - 5.9-10.9 HB2 PRO 118 - HB VAL 80 far 0 78 0 - 6.0-13.4 HG13 ILE 83 - HB VAL 80 far 0 80 0 - 7.5-8.4 HB2 GLN 62 - HB3 MET 68 far 0 87 0 - 8.5-14.4 HB ILE 136 - HB2 ARG 141 far 0 80 0 - 8.5-11.2 HB ILE 136 - HB VAL 80 far 0 69 0 - 8.6-10.8 HB2 MET 59 - HB3 MET 68 far 0 100 0 - 9.2-12.4 HG3 PRO 12 - HB3 MET 68 far 0 99 0 - 9.6-25.2 HB3 GLN 111 - HB3 MET 68 far 0 89 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1974 from aliabs.peaks (8.63, 1.82, 30.27 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 MET 68 OK 100 100 100 100 2.7-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 1975 from aliabs.peaks (7.10, 2.43, 31.81 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 1.9-4.6 6674=100, 1983/1.8=77...(23) QD TYR 70 - HG2 MET 68 far 0 85 0 - 6.0-10.1 QD TYR 70 - HB3 PRO 33 far 0 84 0 - 7.2-16.4 QD PHE 106 - HG2 MET 11 far 0 53 0 - 7.9-25.0 H MET 68 - HB3 PRO 33 far 0 100 0 - 8.1-14.0 Violated in 6 structures by 0.13 A. Peak 1976 from aliabs.peaks (3.86, 2.43, 31.81 ppm; 4.20 A): 1 out of 8 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 2.5-4.1 3.7=100 HB2 SER 100 - HG2 MET 11 far 5 53 10 - 3.7-22.6 HA LEU 66 - HG2 MET 68 far 0 78 0 - 5.7-8.6 HA LEU 72 - HG2 MET 68 far 0 99 0 - 5.8-8.5 HA LYS 36 - HB3 PRO 33 far 0 100 0 - 6.8-10.1 HA ALA 104 - HG2 MET 11 far 0 82 0 - 7.0-21.3 HA MET 68 - HB3 PRO 33 far 0 100 0 - 8.6-16.3 HA LYS 36 - HG2 MET 68 far 0 100 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 1977 from aliabs.peaks (1.67, 2.43, 31.81 ppm; 3.49 A): 2 out of 19 assignments used, quality = 1.00: * HB2 MET 68 + HG2 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 95 + HG2 MET 68 OK 53 99 55 97 3.7-7.7 3.0/10942=36...(41) HB3 LEU 26 - HG2 MET 68 poor 14 71 20 - 2.4-10.1 HG LEU 26 - HG2 MET 68 far 13 87 15 - 4.3-11.0 HB VAL 71 - HG2 MET 68 far 10 99 10 - 4.6-5.9 HD3 LYS 93 - HG2 MET 68 far 5 99 5 - 4.4-12.1 HG LEU 97 - HG2 MET 11 far 4 85 5 - 4.7-18.1 HD3 LYS 93 - HG2 MET 11 far 0 90 0 - 5.2-25.5 HB2 PRO 57 - HG2 MET 11 far 0 82 0 - 6.0-19.3 HB2 ARG 145 - HG2 MET 11 far 0 92 0 - 6.9-35.6 HB3 LEU 26 - HB3 PRO 33 far 0 70 0 - 7.1-16.9 HB VAL 71 - HB3 PRO 33 far 0 99 0 - 7.8-18.3 HG LEU 26 - HB3 PRO 33 far 0 86 0 - 8.1-15.6 HB2 LEU 95 - HG2 MET 11 far 0 90 0 - 8.4-23.3 HG2 ARG 89 - HG2 MET 11 far 0 90 0 - 8.6-26.6 HG LEU 97 - HG2 MET 68 far 0 96 0 - 8.7-13.9 HG2 ARG 124 - HB3 PRO 33 far 0 87 0 - 9.3-24.4 HB2 MET 68 - HB3 PRO 33 far 0 100 0 - 9.6-15.9 HG2 ARG 124 - HG2 MET 68 far 0 89 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1978 from aliabs.peaks (1.82, 2.43, 31.81 ppm; 3.30 A): 4 out of 17 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 MET 11 + HG2 MET 11 OK 90 90 100 100 2.4-3.0 3.0=100 HB2 LYS 24 + HG2 MET 68 OK 37 99 45 82 1.7-13.2 3.0/11372=19...(23) HD3 LYS 36 + HB3 PRO 33 OK 20 100 30 68 3.6-7.1 9790/2.3=26, ~10615=10...(16) HB3 LEU 72 - HG2 MET 68 poor 19 93 20 - 3.8-8.4 HD3 LYS 34 - HG2 MET 68 far 8 78 10 - 4.7-15.4 HD3 LYS 34 - HB3 PRO 33 far 8 77 10 - 2.8-7.9 HD2 LYS 34 - HB3 PRO 33 far 3 59 5 - 2.9-7.6 HD2 LYS 34 - HG2 MET 68 far 0 60 0 - 5.4-15.7 HB2 LYS 93 - HG2 MET 68 far 0 83 0 - 6.2-11.0 HB2 LYS 93 - HG2 MET 11 far 0 71 0 - 6.4-23.8 HB2 LYS 24 - HG2 MET 11 far 0 90 0 - 7.1-25.8 HG2 PRO 57 - HG2 MET 11 far 0 65 0 - 7.4-19.8 HB2 ARG 124 - HG2 MET 68 far 0 97 0 - 9.7-14.5 HB3 MET 68 - HB3 PRO 33 far 0 100 0 - 9.7-16.8 HG2 PRO 57 - HG2 MET 68 far 0 76 0 - 9.8-14.3 HB2 ARG 124 - HB3 PRO 33 far 0 96 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 1979 from aliabs.peaks (2.43, 2.43, 31.81 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 MET 68 + HG2 MET 68 OK 100 100 - 100 HB3 PRO 33 + HB3 PRO 33 OK 99 99 - 100 HG2 MET 11 + HG2 MET 11 OK 88 88 - 100 Peak 1980 from aliabs.peaks (2.54, 2.43, 31.81 ppm; 2.79 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 68 + HG2 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 68 - HB3 PRO 33 far 0 100 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 1981 from aliabs.peaks (1.91, 2.43, 31.81 ppm; 3.37 A): 3 out of 18 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-3.4 3.3=100 HG3 PRO 12 + HG2 MET 11 OK 58 89 65 100 3.4-6.5 2.3/8014=35, ~8015=23...(30) HB3 LYS 24 + HG2 MET 68 OK 36 89 50 82 1.8-12.7 3.0/11372=20...(22) HB3 LEU 69 - HG2 MET 68 far 5 97 5 - 4.6-8.3 HB2 GLN 62 - HG2 MET 11 far 4 75 5 - 4.1-14.9 HB ILE 101 - HG2 MET 11 far 0 86 0 - 5.0-19.9 HB3 LYS 93 - HG2 MET 68 far 0 73 0 - 5.1-11.9 HB3 LYS 93 - HG2 MET 11 far 0 62 0 - 5.6-24.4 QE MET 68 - HB3 PRO 33 far 0 100 0 - 6.2-13.7 HB2 MET 59 - HG2 MET 11 far 0 92 0 - 6.8-15.1 HB3 LYS 24 - HG2 MET 11 far 0 77 0 - 7.1-25.0 HB2 MET 59 - HG2 MET 68 far 0 100 0 - 7.9-13.6 HB3 ARG 89 - HG2 MET 11 far 0 81 0 - 8.0-25.7 HB2 GLN 62 - HG2 MET 68 far 0 87 0 - 8.5-13.4 HB3 GLN 111 - HG2 MET 11 far 0 77 0 - 8.9-21.4 HG3 PRO 12 - HG2 MET 68 far 0 99 0 - 9.2-26.1 HB2 ARG 89 - HG2 MET 11 far 0 75 0 - 9.6-26.3 HB3 GLN 111 - HG2 MET 68 far 0 89 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1982 from aliabs.peaks (8.63, 2.43, 31.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 3.0-5.2 1990/1.8=100...(27) H LEU 42 - HB3 PRO 33 far 0 99 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 1983 from aliabs.peaks (7.10, 2.54, 31.81 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + HG3 MET 68 OK 100 100 100 100 2.0-4.6 6675=87, 6674/1.8=79...(24) QD TYR 70 - HG3 MET 68 far 0 85 0 - 6.3-9.5 Violated in 13 structures by 0.25 A. Peak 1984 from aliabs.peaks (3.86, 2.54, 31.81 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.9 3.7=100 HA LEU 72 + HG3 MET 68 OK 29 99 30 97 4.1-8.5 3.8/9912=46...(22) HA LEU 66 - HG3 MET 68 far 0 78 0 - 5.8-8.4 HA LYS 36 - HG3 MET 68 far 0 100 0 - 9.1-17.3 Violated in 2 structures by 0.01 A. Peak 1985 from aliabs.peaks (1.67, 2.54, 31.81 ppm; 3.31 A): 3 out of 8 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB VAL 71 + HG3 MET 68 OK 49 99 50 99 3.8-6.5 2.1/8434=36...(27) HB2 LEU 95 + HG3 MET 68 OK 42 99 45 95 3.2-8.4 3.1/10095=24...(40) HD3 LYS 93 - HG3 MET 68 far 15 99 15 - 3.5-13.2 HB3 LEU 26 - HG3 MET 68 poor 14 71 20 - 3.3-11.2 HG LEU 26 - HG3 MET 68 far 9 87 10 - 4.2-11.9 HG LEU 97 - HG3 MET 68 far 0 96 0 - 8.4-15.2 HG2 ARG 124 - HG3 MET 68 far 0 89 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1986 from aliabs.peaks (1.82, 2.54, 31.81 ppm; 3.25 A): 3 out of 7 assignments used, quality = 1.00: * HB3 MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 24 + HG3 MET 68 OK 37 99 45 84 2.3-13.5 1989=22, 1.8/1989=14...(26) HB3 LEU 72 + HG3 MET 68 OK 32 93 35 98 2.5-8.6 3.1/9912=39, 3.2/8427=19...(46) HD3 LYS 34 - HG3 MET 68 far 4 78 5 - 3.2-16.4 HD2 LYS 34 - HG3 MET 68 far 3 60 5 - 4.1-16.6 HB2 LYS 93 - HG3 MET 68 far 0 83 0 - 6.6-12.1 HB2 ARG 124 - HG3 MET 68 far 0 97 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1987 from aliabs.peaks (2.43, 2.54, 31.81 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + HG3 MET 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 91 - HG3 MET 68 far 0 71 0 - 6.6-10.5 HG3 GLU 28 - HG3 MET 68 far 0 73 0 - 7.4-14.6 HB3 PRO 33 - HG3 MET 68 far 0 100 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 1988 from aliabs.peaks (2.54, 2.54, 31.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + HG3 MET 68 OK 100 100 - 100 Peak 1989 from aliabs.peaks (1.91, 2.54, 31.81 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.2-3.4 3.3=100 HB3 LYS 24 + HG3 MET 68 OK 26 89 35 85 1.6-13.4 1.8/1986=16, ~11372=15...(26) HB3 LEU 69 - HG3 MET 68 far 5 97 5 - 4.2-8.3 HB3 LYS 93 - HG3 MET 68 far 0 73 0 - 5.1-13.1 HB2 GLN 62 - HG3 MET 68 far 0 87 0 - 7.3-14.3 HB2 MET 59 - HG3 MET 68 far 0 100 0 - 8.7-14.0 HG3 PRO 12 - HG3 MET 68 far 0 99 0 - 9.7-26.9 HB3 GLN 111 - HG3 MET 68 far 0 89 0 - 9.8-14.8 Violated in 1 structures by 0.00 A. Peak 1990 from aliabs.peaks (8.63, 2.54, 31.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 2.5-5.1 1966/2.9=79, 1974/2.9=77...(26) Violated in 8 structures by 0.08 A. Peak 1991 from aliabs.peaks (7.10, 1.91, 15.03 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 3.1-4.4 6674/1995=62...(24) QD TYR 70 + QE MET 68 OK 25 85 40 73 4.5-6.8 5.0/8455=36, 4.4/6706=17...(10) Violated in 4 structures by 0.03 A. Peak 1992 from aliabs.peaks (3.86, 1.91, 15.03 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 68 + QE MET 68 OK 100 100 100 100 1.4-2.9 8506/8426=57...(31) HA LEU 72 + QE MET 68 OK 96 99 100 97 2.7-4.6 2.9/8454=57, 3.8/9910=37...(17) HA LEU 66 - QE MET 68 far 0 78 0 - 6.7-7.4 HA LYS 36 - QE MET 68 far 0 100 0 - 7.3-13.9 Violated in 0 structures by 0.00 A. Peak 1993 from aliabs.peaks (1.67, 1.91, 15.03 ppm; 3.13 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 71 + QE MET 68 OK 99 99 100 99 1.7-3.1 2.1/8425=69, 2.1/8426=56...(24) * HB2 MET 68 + QE MET 68 OK 97 100 100 97 2.9-3.8 2.9/1996=52, 2.9/1995=49...(20) HB2 LEU 95 - QE MET 68 poor 20 99 20 - 3.7-8.6 HD3 LYS 93 - QE MET 68 far 10 99 10 - 4.2-10.5 HB3 LEU 26 - QE MET 68 far 4 71 5 - 4.2-10.6 HG2 ARG 124 - QE MET 68 far 0 89 0 - 5.7-9.4 HG LEU 26 - QE MET 68 far 0 87 0 - 5.9-10.6 HG LEU 97 - QE MET 68 far 0 96 0 - 8.1-12.1 HG2 ARG 89 - QE MET 68 far 0 99 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 1994 from aliabs.peaks (1.82, 1.91, 15.03 ppm; 3.94 A): 3 out of 9 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 1.6-3.5 4.2=84, 2.9/1996=76...(26) HB3 LEU 72 + QE MET 68 OK 93 93 100 100 1.9-5.3 3.4/8454=58, 3.1/9910=51...(40) HB2 LYS 24 + QE MET 68 OK 35 99 40 89 3.2-13.2 1.8/11328=19...(25) HD3 LYS 34 - QE MET 68 poor 16 78 20 - 3.8-12.9 HD2 LYS 34 - QE MET 68 poor 12 60 20 - 4.3-13.1 HB2 LYS 93 - QE MET 68 far 4 83 5 - 5.3-9.7 HB2 ARG 124 - QE MET 68 far 0 97 0 - 6.2-10.2 HD3 LYS 36 - QE MET 68 far 0 100 0 - 9.3-13.4 HG2 PRO 57 - QE MET 68 far 0 76 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 1995 from aliabs.peaks (2.43, 1.91, 15.03 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 2.3-3.4 3.3=100 HB ILE 91 - QE MET 68 far 0 71 0 - 6.2-8.1 HB3 PRO 33 - QE MET 68 far 0 100 0 - 6.2-13.7 HG3 GLU 28 - QE MET 68 far 0 73 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 1996 from aliabs.peaks (2.54, 1.91, 15.03 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 68 + QE MET 68 OK 100 100 100 100 2.2-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 1997 from aliabs.peaks (1.91, 1.91, 15.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 68 + QE MET 68 OK 100 100 - 100 Peak 1998 from aliabs.peaks (8.63, 1.91, 15.03 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.1-4.9 1990/1996=67...(25) Violated in 1 structures by 0.00 A. Peak 1999 from aliabs.peaks (8.63, 4.01, 58.18 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 69 + HA LEU 69 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 42 + HA GLU 37 OK 28 43 90 72 4.8-7.5 6300/6289=48...(7) H LEU 42 - HA GLU 122 far 0 97 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2000 from aliabs.peaks (4.01, 4.01, 58.18 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HA LEU 69 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 98 98 - 100 HA LYS 114 + HA LYS 114 OK 65 65 - 100 HA GLU 37 + HA GLU 37 OK 33 33 - 100 Peak 2001 from aliabs.peaks (1.38, 4.01, 58.18 ppm; 4.35 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 36 + HA GLU 37 OK 27 32 85 99 4.6-6.1 ~6221=44, ~6218=37...(27) HB3 ARG 49 - HA LYS 114 poor 13 51 25 - 4.4-7.7 HG LEU 116 - HA LYS 114 far 0 49 0 - 6.0-7.9 HG2 ARG 49 - HA LYS 114 far 0 60 0 - 6.3-9.4 HG LEU 132 - HA LYS 114 far 0 66 0 - 6.4-8.8 HB2 ARG 35 - HA GLU 37 far 0 28 0 - 6.4-8.1 HB VAL 82 - HA LEU 69 far 0 99 0 - 6.5-8.5 HG LEU 116 - HA LEU 69 far 0 83 0 - 6.8-9.6 HD3 LYS 76 - HA LEU 69 far 0 76 0 - 7.0-9.9 HB3 LEU 39 - HA GLU 37 far 0 42 0 - 7.1-8.2 HB2 ARG 109 - HA LEU 69 far 0 99 0 - 8.0-12.3 HG LEU 132 - HA GLU 122 far 0 97 0 - 8.7-15.1 HB3 LEU 39 - HA LEU 69 far 0 99 0 - 8.8-14.7 HB2 ARG 109 - HA LYS 114 far 0 66 0 - 8.9-11.7 HB2 ARG 35 - HA LEU 69 far 0 78 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 2002 from aliabs.peaks (1.90, 4.01, 58.18 ppm; 4.16 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 68 + HA LEU 69 OK 97 97 100 100 4.1-5.6 1998/2.9=54...(28) HB2 PRO 118 - HA GLU 122 far 0 67 0 - 5.9-9.0 HB3 ARG 140 - HA LYS 114 far 0 60 0 - 6.1-12.6 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 6.1-11.5 HB3 LYS 24 - HA LEU 69 far 0 99 0 - 6.3-15.1 HB2 ARG 140 - HA LYS 114 far 0 46 0 - 6.7-12.7 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 6.7-10.7 HB3 GLN 111 - HA LYS 114 far 0 65 0 - 7.0-8.5 HB2 PRO 118 - HA LYS 114 far 0 41 0 - 7.8-12.2 HG13 ILE 83 - HA LEU 69 far 0 73 0 - 8.5-11.0 HB2 MET 59 - HA LEU 69 far 0 99 0 - 8.5-10.7 HB3 LYS 48 - HA LYS 114 far 0 32 0 - 9.0-11.9 HB3 LEU 69 - HA LYS 114 far 0 68 0 - 9.2-13.1 HG13 ILE 83 - HA LYS 114 far 0 42 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2003 from aliabs.peaks (1.86, 4.01, 58.18 ppm; 4.23 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.6-4.2 3.7=100 HB2 LYS 36 + HA GLU 37 OK 35 36 100 98 4.0-5.7 6218/2.8=72, ~6219=45...(18) HB3 GLU 28 - HA GLU 37 far 0 44 0 - 6.7-16.0 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 7.6-11.0 HB2 ARG 144 - HA LYS 114 far 0 61 0 - 7.9-20.9 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.3-10.8 HB3 LEU 126 - HA GLU 122 far 0 98 0 - 8.7-11.8 HB3 LYS 48 - HA LYS 114 far 0 57 0 - 9.0-11.9 HG LEU 69 - HA LYS 114 far 0 68 0 - 9.3-11.7 HB3 LEU 126 - HA LEU 69 far 0 100 0 - 9.4-14.5 HB3 GLU 28 - HA LEU 69 far 0 100 0 - 9.9-13.6 HB2 LYS 48 - HA LYS 114 far 0 64 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2004 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 4 out of 13 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.7-3.8 2037=100, 2036/2.9=66...(34) HB2 LEU 72 + HA LEU 69 OK 99 100 100 99 3.0-5.1 4.4/6753=38, 3.4/6736=35...(33) HB3 LEU 108 + HA LEU 69 OK 60 96 65 96 4.0-8.2 1.8/10963=71...(18) QG2 THR 92 + HA LEU 69 OK 30 78 60 63 4.2-6.7 9074/9066=23...(13) QD1 LEU 26 - HA LEU 69 far 9 89 10 - 3.5-8.8 QD1 LEU 26 - HA GLU 37 far 2 34 5 - 5.1-11.1 HG2 LYS 76 - HA LEU 69 far 0 93 0 - 7.4-8.6 HG13 ILE 56 - HA GLU 37 far 0 31 0 - 7.7-17.2 HG12 ILE 56 - HA GLU 37 far 0 42 0 - 7.8-17.6 QD1 LEU 69 - HA LYS 114 far 0 68 0 - 8.0-10.7 HG13 ILE 56 - HA LEU 69 far 0 83 0 - 9.2-14.6 HG13 ILE 56 - HA LYS 114 far 0 49 0 - 9.4-13.6 HG12 ILE 56 - HA LEU 69 far 0 99 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 2005 from aliabs.peaks (1.02, 4.01, 58.18 ppm; 3.70 A): 4 out of 15 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 1.9-4.1 3.9=84, 2.1/2037=82...(17) QD1 LEU 116 + HA LEU 69 OK 45 93 50 97 3.9-7.8 9399/3.6=40...(23) QG2 THR 110 + HA LYS 114 OK 31 42 85 86 3.9-5.9 10450/3.0=31...(18) QG2 VAL 53 + HA LYS 114 OK 20 65 40 78 4.4-8.4 ~9870=32, ~9833=20...(12) HG12 ILE 136 - HA LYS 114 far 5 52 10 - 4.6-10.5 QD2 LEU 116 - HA LEU 69 far 0 93 0 - 5.5-9.8 QD2 LEU 116 - HA LYS 114 far 0 58 0 - 6.4-8.4 QD1 LEU 116 - HA LYS 114 far 0 58 0 - 6.7-8.1 QD2 LEU 69 - HA LYS 114 far 0 68 0 - 7.1-10.8 QD2 LEU 116 - HA GLU 37 far 0 37 0 - 7.3-9.9 QD1 LEU 116 - HA GLU 37 far 0 37 0 - 7.6-11.9 QD1 LEU 116 - HA GLU 122 far 0 89 0 - 8.4-11.7 QD2 LEU 116 - HA GLU 122 far 0 89 0 - 8.4-10.8 QG2 THR 110 - HA LEU 69 far 0 73 0 - 9.7-11.6 QG2 VAL 53 - HA GLU 37 far 0 41 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 2006 from aliabs.peaks (7.51, 4.01, 58.18 ppm; 5.68 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HA LEU 69 OK 100 100 100 100 3.5-3.6 3.6=100 HD1 TRP 88 - HA LEU 69 far 0 78 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2007 from aliabs.peaks (8.60, 4.01, 58.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA LEU 69 OK 100 100 100 100 3.9-4.7 3.0/6753=98...(31) H ASP 40 + HA GLU 37 OK 30 30 100 100 3.6-4.5 3.3/883=75, 6250/3.6=74...(15) Violated in 0 structures by 0.00 A. Peak 2008 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 4 out of 13 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.7-3.8 2037=100, 2036/2.9=66...(34) * HB2 LEU 72 + HA LEU 69 OK 99 100 100 99 3.0-5.1 4.4/6753=38, 3.4/6736=35...(33) HB3 LEU 108 + HA LEU 69 OK 61 97 65 96 4.0-8.2 1.8/10963=71...(18) QG2 THR 92 + HA LEU 69 OK 27 73 60 61 4.2-6.7 9074/9066=22...(13) QD1 LEU 26 - HA LEU 69 far 9 92 10 - 3.5-8.8 QD1 LEU 26 - HA GLU 37 far 2 36 5 - 5.1-11.1 HG2 LYS 76 - HA LEU 69 far 0 90 0 - 7.4-8.6 HG13 ILE 56 - HA GLU 37 far 0 33 0 - 7.7-17.2 HG12 ILE 56 - HA GLU 37 far 0 43 0 - 7.8-17.6 QD1 LEU 69 - HA LYS 114 far 0 68 0 - 8.0-10.7 HG13 ILE 56 - HA LEU 69 far 0 87 0 - 9.2-14.6 HG13 ILE 56 - HA LYS 114 far 0 52 0 - 9.4-13.6 HG12 ILE 56 - HA LEU 69 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 2009 from aliabs.peaks (1.81, 4.01, 58.18 ppm; 4.20 A): 4 out of 17 assignments used, quality = 1.00: HB3 MET 68 + HA LEU 69 OK 93 93 100 100 3.8-5.5 1974/2.9=56, ~1966=43...(31) * HB3 LEU 72 + HA LEU 69 OK 89 100 90 99 3.2-6.1 4.4/6753=40, 1.8/2004=37...(34) HG LEU 72 + HA LEU 69 OK 44 71 65 97 3.8-6.3 2.1/9957=42, 3.0/2008=30...(27) HD3 LYS 36 + HA GLU 37 OK 36 38 95 100 2.5-6.3 6223/2.8=64...(26) HB2 LYS 24 - HA LEU 69 far 10 99 10 - 5.3-16.1 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 7.0-8.1 HD2 LYS 34 - HA GLU 37 far 0 36 0 - 7.2-9.5 HG2 PRO 57 - HA LEU 69 far 0 98 0 - 7.2-10.5 HD3 LYS 34 - HA GLU 37 far 0 41 0 - 7.4-10.0 HG2 PRO 57 - HA LYS 114 far 0 64 0 - 8.0-11.3 HD3 LYS 34 - HA LEU 69 far 0 99 0 - 8.2-18.3 HD2 LYS 34 - HA LEU 69 far 0 92 0 - 8.5-18.1 HB2 ARG 124 - HA LEU 69 far 0 100 0 - 8.7-12.1 HB3 ARG 145 - HA LYS 114 far 0 54 0 - 9.2-22.5 HD2 LYS 34 - HA GLU 122 far 0 88 0 - 9.8-27.5 HB3 ARG 55 - HA LYS 114 far 0 39 0 - 9.8-15.8 HB3 ARG 55 - HA GLU 37 far 0 24 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 2010 from aliabs.peaks (3.84, 1.38, 41.39 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.1-3.9 8462/3.2=100...(23) HA MET 68 + HB2 LEU 69 OK 78 78 100 100 5.4-6.3 3.6/6691=100...(29) HA LEU 72 - HB2 LEU 69 poor 13 63 20 - 8.2-9.0 HA ALA 104 - HB2 LEU 69 far 0 99 0 - 8.3-11.6 HA LYS 36 - HB2 LEU 69 far 0 78 0 - 9.1-16.1 HA THR 110 - HB2 LEU 69 far 0 81 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2012 from aliabs.peaks (4.01, 1.38, 41.39 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 113 - HB2 LEU 69 far 15 97 15 - 7.1-10.6 HB THR 107 - HB2 LEU 69 far 12 83 15 - 7.4-11.3 HA VAL 63 - HB2 LEU 69 far 0 93 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2013 from aliabs.peaks (1.38, 1.38, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 69 + HB2 LEU 69 OK 100 100 - 100 Peak 2014 from aliabs.peaks (1.90, 1.38, 41.39 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 69 + HB2 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB2 LEU 69 OK 97 97 100 100 5.8-6.8 1998/6691=93...(16) HB3 GLN 111 + HB2 LEU 69 OK 84 99 95 89 5.0-8.5 2047/3.2=37...(14) HB2 MET 59 - HB2 LEU 69 poor 19 99 25 78 7.4-10.4 10127/11422=72...(6) HB3 LYS 93 - HB2 LEU 69 far 5 93 5 - 7.2-12.9 HB3 LYS 24 - HB2 LEU 69 lone 2 99 40 5 6.2-12.9 1955/2010=2 HG13 ILE 83 - HB2 LEU 69 far 0 73 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2015 from aliabs.peaks (1.86, 1.38, 41.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 93 - HB2 LEU 69 far 0 89 0 - 8.4-13.2 HB3 GLU 28 - HB2 LEU 69 far 0 100 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 2016 from aliabs.peaks (1.18, 1.38, 41.39 ppm; 5.39 A): 5 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 LEU 72 + HB2 LEU 69 OK 90 100 90 100 5.4-7.6 2004/3.0=39, ~9957=32...(45) HB3 LEU 108 + HB2 LEU 69 OK 67 96 70 100 2.7-7.4 ~10963=59, 2049/3.2=40...(45) QD1 LEU 26 + HB2 LEU 69 OK 47 89 75 71 1.7-7.5 2036/6691=21...(16) QG2 THR 92 + HB2 LEU 69 OK 42 78 65 83 3.7-7.6 11420/11422=66...(10) HG13 ILE 56 - HB2 LEU 69 far 12 83 15 - 6.6-12.5 HG12 ILE 56 - HB2 LEU 69 far 0 99 0 - 7.1-12.6 HG2 LYS 76 - HB2 LEU 69 far 0 93 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2017 from aliabs.peaks (1.02, 1.38, 41.39 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 89 93 95 100 2.0-6.6 9399/4.6=54...(43) QD2 LEU 116 + HB2 LEU 69 OK 70 93 75 100 2.9-8.1 9403/4.6=48, 9378/3.0=39...(42) QG2 VAL 53 - HB2 LEU 69 far 0 99 0 - 8.7-11.9 QG2 THR 110 - HB2 LEU 69 far 0 73 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2019 from aliabs.peaks (3.84, 1.90, 41.39 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 1.9-5.0 8462/3.2=100...(25) HA MET 68 + HB3 LEU 69 OK 78 78 100 100 5.5-6.6 2010/1.8=46, 6699/4.6=38...(23) HA LEU 72 - HB3 LEU 69 poor 16 63 25 - 8.0-8.9 HA ALA 104 - HB3 LEU 69 far 15 99 15 - 7.7-11.7 HA THR 110 - HB3 LEU 69 far 4 81 5 - 8.1-11.3 HA LYS 36 - HB3 LEU 69 far 0 78 0 - 9.5-16.6 HD2 PRO 118 - HB3 LEU 69 far 0 89 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2020 from aliabs.peaks (8.63, 1.90, 41.39 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.1-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2021 from aliabs.peaks (4.01, 1.90, 41.39 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 113 + HB3 LEU 69 OK 28 97 45 65 5.5-10.8 2029/3.0=27, ~9315=25...(5) HB THR 107 - HB3 LEU 69 poor 10 83 25 48 6.9-12.3 2.1/11630=15...(7) HA VAL 63 - HB3 LEU 69 far 0 93 0 - 9.0-11.8 HA LYS 114 - HB3 LEU 69 far 0 99 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2022 from aliabs.peaks (1.38, 1.90, 41.39 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 + HB3 LEU 69 OK 79 83 95 100 4.1-8.7 ~10228=58, ~10296=54...(35) HB VAL 82 + HB3 LEU 69 OK 23 99 30 79 7.4-10.1 ~8800=23, ~8820=23...(10) HB3 LEU 39 - HB3 LEU 69 poor 15 99 30 51 6.4-13.8 10974/1881=28...(9) HB2 ARG 35 - HB3 LEU 69 far 8 78 10 - 8.0-14.9 HB2 ARG 109 - HB3 LEU 69 far 5 99 5 - 7.0-12.4 HD3 LYS 76 - HB3 LEU 69 far 4 76 5 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 2023 from aliabs.peaks (1.90, 1.90, 41.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 69 + HB3 LEU 69 OK 100 100 - 100 Peak 2024 from aliabs.peaks (1.86, 1.90, 41.39 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 93 - HB3 LEU 69 far 0 89 0 - 9.4-13.7 HB3 GLU 28 - HB3 LEU 69 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2025 from aliabs.peaks (1.18, 1.90, 41.39 ppm; 5.21 A): 5 out of 9 assignments used, quality = 1.00: * QD1 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 LEU 108 + HB3 LEU 69 OK 76 96 80 100 3.3-8.5 ~10963=55, 2049/3.2=40...(44) HB2 LEU 72 + HB3 LEU 69 OK 65 100 65 100 5.1-7.8 2004/3.0=38, ~9957=29...(46) QD1 LEU 26 + HB3 LEU 69 OK 47 89 65 81 2.7-8.4 10577/9890=23...(17) QG2 THR 92 + HB3 LEU 69 OK 21 78 45 59 3.5-8.5 9074/9072=15, ~2997=10...(13) HG13 ILE 56 - HB3 LEU 69 far 0 83 0 - 7.1-12.0 HG12 ILE 56 - HB3 LEU 69 far 0 99 0 - 7.8-12.0 HG2 LYS 76 - HB3 LEU 69 far 0 93 0 - 8.9-10.5 QG2 THR 18 - HB3 LEU 69 far 0 100 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 2026 from aliabs.peaks (1.02, 1.90, 41.39 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 116 + HB3 LEU 69 OK 89 93 95 100 1.7-7.5 9399/4.6=59...(47) QD2 LEU 116 + HB3 LEU 69 OK 65 93 70 100 3.7-9.1 9403/4.6=52, 9378/3.0=42...(44) QG2 THR 110 - HB3 LEU 69 far 0 73 0 - 8.1-10.3 QG2 VAL 53 - HB3 LEU 69 far 0 99 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 2029 from aliabs.peaks (4.01, 1.86, 26.80 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 69 + HG LEU 69 OK 100 100 100 100 2.6-4.2 3.7=100 HA MET 113 + HG LEU 69 OK 63 97 70 93 5.6-9.0 9309/8460=74...(8) HB THR 107 - HG LEU 69 poor 17 83 45 44 6.7-11.1 9840/8472=13, ~11630=12...(9) HA VAL 63 - HG LEU 69 far 0 93 0 - 8.6-12.7 HA LYS 114 - HG LEU 69 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2030 from aliabs.peaks (1.38, 1.86, 26.80 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 116 + HG LEU 69 OK 83 83 100 100 4.1-8.2 ~10228=63, ~10296=59...(31) HB VAL 82 + HG LEU 69 OK 56 99 70 81 6.7-9.7 8814/8597=27, ~8800=25...(11) HB2 ARG 109 + HG LEU 69 OK 26 99 45 59 6.1-11.2 10233/8940=32, ~10176=29...(7) HB3 LEU 39 - HG LEU 69 far 10 99 10 - 7.0-12.8 HD3 LYS 76 - HG LEU 69 far 0 76 0 - 9.0-12.5 HG LEU 132 - HG LEU 69 far 0 99 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2031 from aliabs.peaks (1.90, 1.86, 26.80 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 69 + HG LEU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 111 - HG LEU 69 poor 15 99 25 61 3.9-8.0 2047/2.1=28, 2039/2.1=14...(10) QE MET 68 - HG LEU 69 far 0 97 0 - 6.1-8.3 HG13 ILE 83 - HG LEU 69 far 0 73 0 - 7.2-11.0 HB2 MET 59 - HG LEU 69 far 0 99 0 - 7.8-12.1 HB3 LYS 24 - HG LEU 69 far 0 99 0 - 8.0-13.8 HB3 LYS 93 - HG LEU 69 far 0 93 0 - 9.7-13.9 HB2 LYS 86 - HG LEU 69 far 0 89 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2032 from aliabs.peaks (1.86, 1.86, 26.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 69 + HG LEU 69 OK 100 100 - 100 Peak 2033 from aliabs.peaks (1.18, 1.86, 26.80 ppm; 6.64 A): 5 out of 8 assignments used, quality = 1.00: * QD1 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 108 + HG LEU 69 OK 91 96 95 100 1.9-8.5 ~10224=54, ~9894=45...(36) HB2 LEU 72 + HG LEU 69 OK 89 100 90 99 5.5-8.4 ~9876=49, 2004/3.7=41...(28) QD1 LEU 26 + HG LEU 69 OK 57 89 90 72 4.4-9.1 2036/6693=24...(12) QG2 THR 92 + HG LEU 69 OK 44 78 95 59 4.9-8.7 ~2997=18, ~2997=14...(10) HG13 ILE 56 - HG LEU 69 poor 14 83 25 69 7.4-12.6 ~10918=21, 2.1/8472=13...(13) HG12 ILE 56 - HG LEU 69 far 5 99 5 - 7.6-13.0 HG2 LYS 76 - HG LEU 69 far 0 93 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2034 from aliabs.peaks (1.02, 1.86, 26.80 ppm; 5.20 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 69 + HG LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 116 + HG LEU 69 OK 93 93 100 100 1.8-6.4 9399/6707=58...(44) QD2 LEU 116 + HG LEU 69 OK 79 93 85 100 3.3-8.6 9403/6707=53, ~10228=50...(38) QG2 THR 110 - HG LEU 69 far 0 73 0 - 7.3-9.9 QG2 VAL 53 - HG LEU 69 far 0 99 0 - 8.5-10.6 HG12 ILE 136 - HG LEU 69 far 0 87 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2036 from aliabs.peaks (8.63, 1.18, 23.77 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.2-4.3 2.9/2037=87, 4.7=86...(27) H LEU 69 + QD1 LEU 26 OK 38 58 75 87 1.4-6.6 6677/8441=35...(20) H LEU 42 - QD1 LEU 26 far 3 57 5 - 5.9-10.7 H LEU 42 - QD1 LEU 69 far 0 100 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 2037 from aliabs.peaks (4.01, 1.18, 23.77 ppm; 3.31 A): 1 out of 16 assignments used, quality = 0.99: * HA LEU 69 + QD1 LEU 69 OK 99 100 100 99 1.7-3.8 4.1=51, 2.9/2036=43...(32) HA LEU 69 - QD1 LEU 26 far 3 58 5 - 3.5-8.8 HA VAL 63 - QD1 LEU 26 far 2 49 5 - 4.7-10.1 HA GLU 37 - QD1 LEU 26 far 0 44 0 - 5.1-11.1 HB THR 107 - QD1 LEU 69 far 0 83 0 - 5.2-9.9 HA MET 113 - QD1 LEU 69 far 0 97 0 - 5.4-9.1 HA VAL 63 - QD1 LEU 69 far 0 93 0 - 6.6-10.6 HA LYS 123 - QD1 LEU 26 far 0 38 0 - 7.6-14.2 HA LYS 114 - QD1 LEU 69 far 0 99 0 - 8.0-10.7 HB2 SER 103 - QD1 LEU 69 far 0 100 0 - 8.4-12.5 HB THR 107 - QD1 LEU 26 far 0 41 0 - 8.5-13.4 HA MET 113 - QD1 LEU 26 far 0 53 0 - 8.7-12.7 HA GLU 75 - QD1 LEU 69 far 0 65 0 - 8.9-12.3 HA GLU 81 - QD1 LEU 69 far 0 81 0 - 9.0-12.9 HA LYS 123 - QD1 LEU 69 far 0 78 0 - 9.1-14.7 HB3 SER 127 - QD1 LEU 69 far 0 96 0 - 9.9-14.3 Violated in 3 structures by 0.06 A. Peak 2038 from aliabs.peaks (1.38, 1.18, 23.77 ppm; 3.54 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 LEU 39 + QD1 LEU 26 OK 43 56 80 98 1.9-6.5 ~10574=25, ~10915=25...(34) HB2 ARG 35 + QD1 LEU 26 OK 22 38 60 95 1.8-7.9 ~603=11, ~603=11...(46) HB VAL 82 - QD1 LEU 69 poor 20 99 20 - 4.6-8.4 HG LEU 116 - QD1 LEU 69 far 12 83 15 - 3.3-7.3 HB2 LEU 69 - QD1 LEU 26 poor 12 58 20 - 1.7-7.5 HG2 LYS 36 - QD1 LEU 26 far 2 43 5 - 4.2-10.8 HG LEU 116 - QD1 LEU 26 far 0 41 0 - 5.1-8.6 HB2 ARG 109 - QD1 LEU 69 far 0 99 0 - 5.2-8.9 HD3 LYS 76 - QD1 LEU 69 far 0 76 0 - 6.4-10.6 HB3 LEU 39 - QD1 LEU 69 far 0 99 0 - 6.8-11.6 HG LEU 132 - QD1 LEU 69 far 0 99 0 - 7.4-11.4 HB2 ARG 35 - QD1 LEU 69 far 0 78 0 - 9.1-13.3 HD3 LYS 76 - QD1 LEU 26 far 0 37 0 - 9.3-16.2 HB VAL 82 - QD1 LEU 26 far 0 55 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2039 from aliabs.peaks (1.90, 1.18, 23.77 ppm; 3.54 A): 2 out of 23 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 GLN 111 + QD1 LEU 69 OK 21 99 30 69 1.9-8.1 2047/2.1=24, 4.6/9875=16...(12) QE MET 68 - QD1 LEU 26 poor 11 53 20 - 3.9-7.5 HB3 LEU 69 - QD1 LEU 26 far 6 58 10 - 2.7-8.4 HB3 LYS 24 - QD1 LEU 69 far 5 99 5 - 4.8-11.6 QE MET 68 - QD1 LEU 69 far 5 97 5 - 5.0-7.3 HB2 LYS 36 - QD1 LEU 26 far 4 26 15 - 2.9-9.0 HB3 LYS 24 - QD1 LEU 26 far 0 56 0 - 5.2-9.3 HG13 ILE 83 - QD1 LEU 69 far 0 73 0 - 5.3-9.3 HB2 MET 59 - QD1 LEU 69 far 0 99 0 - 5.3-10.2 HB3 GLN 111 - QD1 LEU 26 far 0 56 0 - 5.7-9.6 HB2 MET 59 - QD1 LEU 26 far 0 56 0 - 6.2-12.1 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.0-11.3 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 7.5-11.9 HG3 PRO 12 - QD1 LEU 69 far 0 87 0 - 7.7-19.8 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 7.7-11.7 HB2 GLN 62 - QD1 LEU 26 far 0 55 0 - 7.8-13.7 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.1-13.6 HB2 GLN 62 - QD1 LEU 69 far 0 99 0 - 8.2-13.1 HG3 PRO 12 - QD1 LEU 26 far 0 44 0 - 8.2-18.4 HB2 LYS 86 - QD1 LEU 69 far 0 89 0 - 8.9-12.5 HB2 PRO 118 - QD1 LEU 69 far 0 71 0 - 9.4-13.6 HB ILE 101 - QD1 LEU 26 far 0 58 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 2040 from aliabs.peaks (1.86, 1.18, 23.77 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 36 - QD1 LEU 26 far 7 48 15 - 2.9-9.0 HG LEU 69 - QD1 LEU 26 far 3 58 5 - 4.4-9.1 HB3 GLU 28 - QD1 LEU 26 far 3 58 5 - 4.6-8.5 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 7.0-10.6 HB3 LEU 126 - QD1 LEU 69 far 0 100 0 - 7.3-14.4 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.8-10.9 HB3 GLU 28 - QD1 LEU 69 far 0 100 0 - 8.6-13.0 HB3 LYS 85 - QD1 LEU 69 far 0 99 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2041 from aliabs.peaks (1.18, 1.18, 23.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 69 + QD1 LEU 69 OK 100 100 - 100 QD1 LEU 26 + QD1 LEU 26 OK 45 45 - 100 Peak 2042 from aliabs.peaks (1.02, 1.18, 23.77 ppm; 2.78 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 116 + QD1 LEU 69 OK 67 93 75 96 1.7-5.2 10228=29, 9398/8457=23...(46) QD2 LEU 116 - QD1 LEU 69 far 14 93 15 - 3.4-6.8 QD1 LEU 116 - QD1 LEU 26 poor 9 49 45 41 3.4-6.8 10228=16, 9393/10914=6...(12) QD2 LEU 116 - QD1 LEU 26 poor 8 49 55 31 2.8-6.1 2.1/10228=15...(9) QD2 LEU 69 - QD1 LEU 26 far 6 58 10 - 3.2-7.7 QG2 THR 110 - QD1 LEU 69 far 0 73 0 - 5.2-8.2 QG2 VAL 53 - QD1 LEU 26 far 0 55 0 - 5.5-8.4 QG2 VAL 53 - QD1 LEU 69 far 0 99 0 - 6.6-9.5 HG12 ILE 136 - QD1 LEU 69 far 0 87 0 - 7.9-11.6 QG2 THR 110 - QD1 LEU 26 far 0 35 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2044 from aliabs.peaks (8.63, 1.02, 26.03 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.4-4.3 2036/2.1=91, 5.0=83...(22) H LEU 42 - QD2 LEU 69 far 0 100 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 2045 from aliabs.peaks (4.01, 1.02, 26.03 ppm; 4.18 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-4.1 3.9=100 HA MET 113 - QD2 LEU 69 poor 19 97 20 - 5.1-8.1 HB THR 107 - QD2 LEU 69 poor 17 83 20 - 5.4-7.9 HA VAL 63 - QD2 LEU 69 far 0 93 0 - 6.8-10.0 HA LYS 114 - QD2 LEU 69 far 0 99 0 - 7.1-10.8 HB2 SER 103 - QD2 LEU 69 far 0 100 0 - 8.9-12.3 HA GLU 81 - QD2 LEU 69 far 0 81 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2046 from aliabs.peaks (1.38, 1.02, 26.03 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 116 + QD2 LEU 69 OK 73 83 90 99 3.0-7.8 ~10228=28, ~10296=25...(33) HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 5.3-11.9 HB VAL 82 - QD2 LEU 69 far 0 99 0 - 5.4-9.1 HB2 ARG 109 - QD2 LEU 69 far 0 99 0 - 5.4-8.5 HD3 LYS 76 - QD2 LEU 69 far 0 76 0 - 7.2-11.2 HG LEU 132 - QD2 LEU 69 far 0 99 0 - 7.3-10.5 HB2 ARG 35 - QD2 LEU 69 far 0 78 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 2047 from aliabs.peaks (1.90, 1.02, 26.03 ppm; 3.68 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 60 99 80 76 2.7-6.8 4.6/9919=23...(14) HG13 ILE 83 - QD2 LEU 69 far 0 73 0 - 5.5-9.0 QE MET 68 - QD2 LEU 69 far 0 97 0 - 5.6-7.4 HB3 LYS 24 - QD2 LEU 69 far 0 99 0 - 5.9-13.4 HB2 MET 59 - QD2 LEU 69 far 0 99 0 - 6.0-9.4 HB3 LYS 93 - QD2 LEU 69 far 0 93 0 - 7.2-12.0 HG3 PRO 12 - QD2 LEU 69 far 0 87 0 - 7.6-19.5 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 7.6-13.1 HB2 ARG 89 - QD2 LEU 69 far 0 63 0 - 8.2-12.3 HB3 ARG 89 - QD2 LEU 69 far 0 100 0 - 8.4-12.3 HB2 LYS 86 - QD2 LEU 69 far 0 89 0 - 9.2-13.0 HB2 GLN 62 - QD2 LEU 69 far 0 99 0 - 9.2-12.8 HB2 PRO 118 - QD2 LEU 69 far 0 71 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2048 from aliabs.peaks (1.86, 1.02, 26.03 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 93 - QD2 LEU 69 far 0 89 0 - 7.6-11.6 HB3 LEU 126 - QD2 LEU 69 far 0 100 0 - 7.8-12.5 HB3 LYS 76 - QD2 LEU 69 far 0 100 0 - 8.0-12.5 HB3 GLU 28 - QD2 LEU 69 far 0 100 0 - 8.8-12.2 HB3 LYS 85 - QD2 LEU 69 far 0 99 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2049 from aliabs.peaks (1.18, 1.02, 26.03 ppm; 3.00 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 69 + QD2 LEU 69 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 108 + QD2 LEU 69 OK 69 96 80 91 1.7-6.1 3.0/10224=18, ~9894=17...(35) QG2 THR 92 - QD2 LEU 69 poor 16 78 20 - 3.1-6.9 QD1 LEU 26 - QD2 LEU 69 far 9 89 10 - 3.2-7.7 HB2 LEU 72 - QD2 LEU 69 far 5 100 5 - 4.5-7.3 HG13 ILE 56 - QD2 LEU 69 far 4 83 5 - 4.3-8.8 HG12 ILE 56 - QD2 LEU 69 far 0 99 0 - 5.1-9.4 HG2 LYS 76 - QD2 LEU 69 far 0 93 0 - 7.0-10.6 QG2 THR 18 - QD2 LEU 69 far 0 100 0 - 8.4-18.0 Violated in 0 structures by 0.00 A. Peak 2050 from aliabs.peaks (1.02, 1.02, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 69 + QD2 LEU 69 OK 100 100 - 100 Peak 2052 from aliabs.peaks (7.51, 4.35, 62.26 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.9 2.9=100 HD1 TRP 88 - HA TYR 70 far 0 78 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2053 from aliabs.peaks (4.35, 4.35, 62.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 2054 from aliabs.peaks (3.15, 4.35, 62.26 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 79 + HA TYR 70 OK 84 99 100 85 4.2-6.0 4.0/8480=40...(10) HA VAL 80 - HA TYR 70 far 14 90 15 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 2055 from aliabs.peaks (2.73, 4.35, 62.26 ppm; 6.35 A): 2 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HA TYR 70 OK 92 100 100 92 3.2-7.1 2065/3.0=38, ~4017=21...(18) HG3 MET 113 - HA TYR 70 poor 17 83 20 - 5.7-10.1 HB3 CYS 121 - HA TYR 70 far 13 85 15 - 7.3-12.6 HE2 LYS 76 - HA TYR 70 far 0 63 0 - 8.1-12.0 HB2 ASN 96 - HA TYR 70 far 0 90 0 - 8.5-16.9 HB3 MET 46 - HA TYR 70 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2060 from aliabs.peaks (2.12, 4.35, 62.26 ppm; 6.43 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.5-3.7 6765/6754=95...(17) HG2 GLN 111 - HA TYR 70 far 5 99 5 - 6.9-13.4 HB2 GLU 75 - HA TYR 70 far 0 98 0 - 8.8-10.5 HG3 PRO 118 - HA TYR 70 far 0 73 0 - 9.1-12.8 HG2 GLU 122 - HA TYR 70 far 0 65 0 - 9.3-12.8 HG2 PRO 118 - HA TYR 70 far 0 95 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2062 from aliabs.peaks (7.51, 3.15, 38.83 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2063 from aliabs.peaks (4.35, 3.15, 38.83 ppm; 5.76 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 65 - HB2 TYR 70 far 4 89 5 - 7.2-11.1 HA ASN 96 - HB2 TYR 70 far 0 57 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 2064 from aliabs.peaks (3.15, 3.15, 38.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 2065 from aliabs.peaks (2.73, 3.15, 38.83 ppm; 5.22 A): 2 out of 7 assignments used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 + HB2 TYR 70 OK 75 100 90 84 1.8-8.5 2055/3.0=30, ~4017=20...(16) HB3 CYS 121 - HB2 TYR 70 far 4 85 5 - 6.5-12.0 HG3 MET 113 - HB2 TYR 70 far 4 83 5 - 6.5-12.4 HB3 MET 46 - HB2 TYR 70 far 0 100 0 - 8.4-13.2 HB2 ASN 96 - HB2 TYR 70 far 0 90 0 - 8.6-18.2 HE2 LYS 76 - HB2 TYR 70 far 0 63 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 2066 from aliabs.peaks (7.08, 3.15, 38.83 ppm; 5.51 A): 2 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-2.7 2.6=100 H MET 68 + HB2 TYR 70 OK 31 85 40 91 4.8-7.9 6678/6711=59...(7) QE PHE 67 - HB2 TYR 70 poor 18 73 25 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 2070 from aliabs.peaks (7.51, 2.73, 38.83 ppm; 5.67 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2071 from aliabs.peaks (4.35, 2.73, 38.83 ppm; 6.80 A): 1 out of 6 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 65 - HB3 TYR 70 poor 15 89 35 47 6.8-10.5 9885/9897=19...(5) HA ILE 56 - HB2 ASN 54 lone 4 59 90 8 6.8-8.7 11305/10932=6 HB THR 51 - HB2 ASN 54 far 0 52 0 - 8.5-13.8 HA ASN 96 - HB3 TYR 70 far 0 57 0 - 9.1-17.3 HA ILE 56 - HB3 TYR 70 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2072 from aliabs.peaks (3.15, 2.73, 38.83 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 79 - HB3 TYR 70 far 15 99 15 - 5.5-8.4 HA VAL 80 - HB3 TYR 70 far 0 90 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 2073 from aliabs.peaks (2.73, 2.73, 38.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 HB2 ASN 54 + HB2 ASN 54 OK 48 48 - 100 Peak 2076 from aliabs.peaks (8.32, 2.73, 38.83 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB3 TYR 70 OK 100 100 100 100 2.1-4.4 4.4=100 H GLY 78 - HB3 TYR 70 far 0 83 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2077 from aliabs.peaks (8.32, 2.98, 66.89 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 71 + HA VAL 71 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 78 - HA VAL 82 far 0 41 0 - 5.5-7.2 H GLY 78 - HA VAL 71 far 0 83 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 2078 from aliabs.peaks (2.98, 2.98, 66.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HA VAL 71 OK 100 100 - 100 HA VAL 82 + HA VAL 82 OK 52 52 - 100 Peak 2079 from aliabs.peaks (1.67, 2.98, 66.89 ppm; 3.88 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 71 + HA VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 124 + HA VAL 71 OK 60 97 95 65 2.4-6.2 2094/2080=20...(12) HB2 LEU 95 - HA VAL 71 far 0 100 0 - 6.6-13.0 HB2 MET 68 - HA VAL 71 far 0 99 0 - 7.0-8.0 HB3 LEU 26 - HA VAL 71 far 0 85 0 - 8.0-14.4 HG2 ARG 89 - HA VAL 82 far 0 58 0 - 8.1-11.8 HB2 LEU 95 - HA VAL 82 far 0 58 0 - 8.5-16.0 HG13 ILE 136 - HA VAL 82 far 0 58 0 - 8.9-13.0 HD3 LYS 93 - HA VAL 71 far 0 100 0 - 9.2-16.2 HG LEU 26 - HA VAL 71 far 0 73 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2080 from aliabs.peaks (0.25, 2.98, 66.89 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HA VAL 71 OK 100 100 100 100 2.1-2.4 2093=86, 2.1/2081=62...(26) Violated in 0 structures by 0.00 A. Peak 2081 from aliabs.peaks (0.59, 2.98, 66.89 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 71 + HA VAL 71 OK 100 100 100 100 2.4-2.6 2099=97, 2.1/2080=65...(26) QD1 LEU 132 - HA VAL 82 far 0 55 0 - 6.9-8.7 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 8.0-9.8 QD1 LEU 132 - HA VAL 71 far 0 99 0 - 9.5-11.0 QG1 VAL 71 - HA VAL 82 far 0 58 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2082 from aliabs.peaks (8.60, 2.98, 66.89 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 72 - HA VAL 82 far 0 58 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2083 from aliabs.peaks (8.24, 2.98, 66.89 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.2-3.9 6772=100, 8610/8503=94...(23) H THR 74 - HA VAL 82 far 0 58 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2084 from aliabs.peaks (3.71, 2.98, 66.89 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 3.0-4.9 2190=100, 2.8/8503=100...(19) HA ILE 91 + HA VAL 71 OK 58 100 70 83 7.5-9.7 11545/4.9=58...(6) HA ILE 91 + HA VAL 82 OK 26 58 45 100 7.5-9.1 ~11026=82, ~11024=82...(17) HB THR 74 - HA VAL 82 far 0 58 0 - 9.2-10.5 HA ILE 136 - HA VAL 82 far 0 55 0 - 9.4-13.0 HA LEU 108 - HA VAL 82 far 0 41 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2085 from aliabs.peaks (3.86, 1.67, 31.76 ppm; 4.36 A): 2 out of 8 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 1.7-3.0 8506/2.1=95, 8438/2.1=84...(26) HA LEU 72 + HB VAL 71 OK 99 99 100 100 4.2-4.5 2.9/2091=76, ~2097=48...(22) HA ALA 104 - HB2 PRO 57 far 4 85 5 - 5.4-9.9 HA LEU 66 - HB2 PRO 57 far 4 70 5 - 5.7-10.1 HA LEU 66 - HB VAL 71 far 0 78 0 - 6.8-8.1 HA GLN 133 - HB2 ARG 145 far 0 43 0 - 7.7-17.7 HA LYS 36 - HB VAL 71 far 0 100 0 - 7.8-16.3 HA ALA 104 - HB2 ARG 145 far 0 48 0 - 8.2-23.9 Violated in 0 structures by 0.00 A. Peak 2086 from aliabs.peaks (8.32, 1.67, 31.76 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + HB VAL 71 OK 100 100 100 100 2.3-2.6 3.8=100 H GLY 78 - HB VAL 71 far 0 83 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2087 from aliabs.peaks (2.98, 1.67, 31.76 ppm; 4.60 A): 2 out of 11 assignments used, quality = 1.00: * HA VAL 71 + HB VAL 71 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 67 + HB VAL 71 OK 37 63 60 97 5.1-7.0 ~8524=54, ~8524=53...(16) HB2 PHE 106 - HB2 ARG 145 poor 9 29 30 - 2.8-19.4 HB2 ASP 30 - HB VAL 71 far 5 99 5 - 5.7-14.6 HB2 TYR 115 - HB2 PRO 57 far 0 53 0 - 6.5-10.7 HB2 HIS 14 - HB2 PRO 57 far 0 94 0 - 6.5-17.9 HE2 LYS 93 - HB VAL 71 far 0 57 0 - 7.2-14.7 HB2 PHE 106 - HB2 PRO 57 far 0 55 0 - 7.9-11.8 HB2 TYR 115 - HB2 ARG 145 far 0 27 0 - 8.6-24.2 HB3 TYR 27 - HB VAL 71 far 0 97 0 - 9.6-15.1 HB3 TYR 27 - HB2 PRO 57 far 0 89 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 2088 from aliabs.peaks (1.67, 1.67, 31.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 71 + HB VAL 71 OK 100 100 - 100 HB2 PRO 57 + HB2 PRO 57 OK 92 92 - 100 HB2 ARG 145 + HB2 ARG 145 OK 56 56 - 100 Peak 2089 from aliabs.peaks (0.25, 1.67, 31.76 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2090 from aliabs.peaks (0.59, 1.67, 31.76 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 71 + HB VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HB2 PRO 57 far 9 92 10 - 3.9-7.4 QG2 ILE 58 - HB2 PRO 57 far 0 63 0 - 5.3-6.9 QD1 LEU 132 - HB2 ARG 145 far 0 54 0 - 6.9-17.4 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 7.6-9.0 QD1 LEU 66 - HB2 ARG 145 far 0 54 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 2091 from aliabs.peaks (8.60, 1.67, 31.76 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB VAL 71 OK 100 100 100 100 2.0-2.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 2092 from aliabs.peaks (8.32, 0.25, 22.30 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.2-2.9 6730=100, 6729/2.1=58...(31) H GLY 78 - QG2 VAL 71 far 0 83 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2093 from aliabs.peaks (2.98, 0.25, 22.30 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.4 2080=91, 2081/2.1=57...(25) HB3 PHE 67 - QG2 VAL 71 poor 16 63 35 74 3.5-5.4 2.6/8524=36, 3.0/8507=16...(12) HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 5.2-11.9 HE2 LYS 93 - QG2 VAL 71 far 0 57 0 - 7.6-14.2 HB3 TYR 27 - QG2 VAL 71 far 0 97 0 - 7.8-12.3 HB2 TYR 115 - QG2 VAL 71 far 0 60 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2094 from aliabs.peaks (1.67, 0.25, 22.30 ppm; 3.04 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 124 + QG2 VAL 71 OK 38 97 75 52 2.6-6.5 3.0/9900=15...(12) HB2 MET 68 - QG2 VAL 71 far 5 99 5 - 4.5-6.1 HB3 LEU 26 - QG2 VAL 71 far 0 85 0 - 4.6-10.8 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 6.1-10.2 HG LEU 26 - QG2 VAL 71 far 0 73 0 - 6.4-10.4 HD3 LYS 93 - QG2 VAL 71 far 0 100 0 - 7.9-13.4 HG LEU 97 - QG2 VAL 71 far 0 87 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2095 from aliabs.peaks (0.25, 0.25, 22.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG2 VAL 71 OK 100 100 - 100 Peak 2096 from aliabs.peaks (0.59, 0.25, 22.30 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 71 + QG2 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 6.4-7.7 QD1 LEU 132 - QG2 VAL 71 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2097 from aliabs.peaks (8.60, 0.25, 22.30 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.6-3.9 6742=93, 2103/2.1=71...(38) H ASP 40 - QG2 VAL 71 far 0 81 0 - 8.1-12.7 Violated in 20 structures by 0.16 A. Peak 2098 from aliabs.peaks (8.32, 0.59, 20.28 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.6-3.8 6731=100, 2092/2.1=87...(33) H GLY 78 - QG1 VAL 71 far 0 83 0 - 6.9-7.7 Violated in 20 structures by 0.12 A. Peak 2099 from aliabs.peaks (2.98, 0.59, 20.28 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.4-2.6 3.2=100 HB2 ASP 30 - QG1 VAL 71 far 5 99 5 - 4.5-13.0 HB3 PHE 67 - QG1 VAL 71 far 0 63 0 - 5.5-7.6 HE2 LYS 93 - QG1 VAL 71 far 0 57 0 - 5.7-13.2 HB3 TYR 27 - QG1 VAL 71 far 0 97 0 - 9.6-14.2 HA VAL 82 - QG1 VAL 71 far 0 97 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2100 from aliabs.peaks (1.67, 0.59, 20.28 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 124 + QG1 VAL 71 OK 23 97 40 58 3.4-7.6 2094/2.1=20...(12) HB2 MET 68 - QG1 VAL 71 far 0 99 0 - 5.2-6.4 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 5.2-10.1 HD3 LYS 93 - QG1 VAL 71 far 0 100 0 - 5.9-12.9 HB3 LEU 26 - QG1 VAL 71 far 0 85 0 - 6.3-11.9 HG LEU 26 - QG1 VAL 71 far 0 73 0 - 7.9-12.2 Violated in 0 structures by 0.00 A. Peak 2101 from aliabs.peaks (0.25, 0.59, 20.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 71 + QG1 VAL 71 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2102 from aliabs.peaks (0.59, 0.59, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 71 + QG1 VAL 71 OK 100 100 - 100 Peak 2103 from aliabs.peaks (8.60, 0.59, 20.28 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.3-2.9 6743=100, 2097/2.1=77...(39) Violated in 0 structures by 0.00 A. Peak 2104 from aliabs.peaks (8.60, 3.87, 57.42 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2105 from aliabs.peaks (3.87, 3.87, 57.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 72 + HA LEU 72 OK 100 100 - 100 Peak 2106 from aliabs.peaks (1.18, 3.87, 57.42 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 LYS 76 + HA LEU 72 OK 82 90 100 91 3.2-4.8 8658/8990=34...(16) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.0-9.0 QD1 LEU 26 - HA LEU 72 far 0 92 0 - 7.1-12.0 QG2 THR 92 - HA LEU 72 far 0 73 0 - 8.0-9.3 HB3 LEU 108 - HA LEU 72 far 0 97 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2107 from aliabs.peaks (1.81, 3.87, 57.42 ppm; 4.23 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 72 + HA LEU 72 OK 71 71 100 100 2.7-3.7 3.7=100 HB3 MET 68 + HA LEU 72 OK 27 93 30 98 4.7-7.9 ~9874=29, 4.2/1992=28...(27) HB2 LYS 24 - HA LEU 72 far 0 99 0 - 7.0-19.8 HD2 LYS 34 - HA LEU 72 far 0 92 0 - 7.8-21.1 HB2 ARG 124 - HA LEU 72 far 0 100 0 - 7.9-10.5 HD3 LYS 34 - HA LEU 72 far 0 99 0 - 8.1-20.9 Violated in 0 structures by 0.00 A. Peak 2108 from aliabs.peaks (1.78, 3.87, 57.42 ppm; 4.28 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-3.7 3.7=100 HB3 LEU 72 + HA LEU 72 OK 71 71 100 100 2.3-3.0 3.0=100 HG LEU 95 - HA LEU 72 far 0 71 0 - 6.0-9.8 HD2 LYS 34 - HA LEU 72 far 0 97 0 - 7.8-21.1 HB2 ARG 124 - HA LEU 72 far 0 63 0 - 7.9-10.5 HD3 LYS 34 - HA LEU 72 far 0 89 0 - 8.1-20.9 HB3 ARG 35 - HA LEU 72 far 0 90 0 - 8.5-18.3 Violated in 0 structures by 0.00 A. Peak 2109 from aliabs.peaks (0.79, 3.87, 57.42 ppm; 3.24 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 1.7-3.8 2142=58, 2141/2.9=53...(35) QD1 LEU 72 + HA LEU 72 OK 80 81 100 100 1.6-3.5 3.8=62, 2.1/2142=46...(34) QG2 THR 74 + HA LEU 72 OK 25 98 35 73 4.5-6.8 4.3/6787=28, 4.0/6774=14...(16) QG2 VAL 73 - HA LEU 72 far 13 87 15 - 4.6-5.7 QD2 LEU 95 - HA LEU 72 far 0 99 0 - 4.9-9.3 QD2 LEU 126 - HA LEU 72 far 0 90 0 - 6.6-9.3 QD1 LEU 79 - HA LEU 72 far 0 99 0 - 7.0-10.0 QD1 LEU 108 - HA LEU 72 far 0 68 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2110 from aliabs.peaks (0.77, 3.87, 57.42 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.6-3.5 3.8=62, 2149/2.9=50...(35) QD2 LEU 72 + HA LEU 72 OK 80 81 100 99 1.7-3.8 3.9=56, 2141/2.9=38...(33) QG2 VAL 73 - HA LEU 72 far 15 100 15 - 4.6-5.7 QD2 LEU 95 - HA LEU 72 far 0 65 0 - 4.9-9.3 QD2 LEU 108 - HA LEU 72 far 0 97 0 - 6.5-10.7 QD1 LEU 79 - HA LEU 72 far 0 60 0 - 7.0-10.0 QD1 LEU 108 - HA LEU 72 far 0 100 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 2111 from aliabs.peaks (8.01, 3.87, 57.42 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA LEU 72 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2112 from aliabs.peaks (8.40, 3.87, 57.42 ppm; 6.24 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA LEU 72 OK 100 100 100 100 3.2-3.6 6787=100, 6796/2216=100...(21) Violated in 0 structures by 0.00 A. Peak 2113 from aliabs.peaks (2.13, 3.87, 57.42 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 3.9-4.3 1.8/2216=87...(21) HB VAL 73 + HA LEU 72 OK 34 98 35 99 5.6-6.1 6765/3.6=67, ~9925=39...(30) HG2 GLU 81 - HA LEU 72 far 0 76 0 - 8.1-10.2 HG LEU 29 - HA LEU 72 far 0 65 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 2114 from aliabs.peaks (1.98, 3.87, 57.42 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 2.8-4.2 2216=100, 2227/8645=70...(20) HB3 GLU 90 - HA LEU 72 far 0 68 0 - 5.8-9.7 HB3 ARG 124 - HA LEU 72 far 0 92 0 - 8.6-10.9 HB2 LYS 34 - HA LEU 72 far 0 90 0 - 9.3-20.9 QE MET 113 - HA LEU 72 far 0 68 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2116 from aliabs.peaks (8.60, 1.18, 42.88 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.1-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 2117 from aliabs.peaks (3.87, 1.18, 42.88 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.6-3.0 3.0=100 HA MET 68 + HB2 LEU 72 OK 99 99 100 100 3.3-6.4 9874/3.4=70, 2142/3.2=41...(39) HA LEU 66 - HB2 LEU 72 far 0 63 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 2118 from aliabs.peaks (1.18, 1.18, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 72 + HB2 LEU 72 OK 100 100 - 100 Peak 2119 from aliabs.peaks (1.81, 1.18, 42.88 ppm; 5.02 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 68 + HB2 LEU 72 OK 75 93 80 100 3.1-7.5 ~9912=44, ~9945=43...(59) HG LEU 72 + HB2 LEU 72 OK 71 71 100 100 2.2-3.0 3.0=100 HB2 LYS 24 - HB2 LEU 72 far 10 99 10 - 6.0-18.3 HB2 ARG 124 - HB2 LEU 72 far 0 100 0 - 9.2-11.6 HD3 LYS 34 - HB2 LEU 72 far 0 99 0 - 9.2-20.8 HD2 LYS 34 - HB2 LEU 72 far 0 92 0 - 9.3-21.0 Violated in 0 structures by 0.00 A. Peak 2120 from aliabs.peaks (1.78, 1.18, 42.88 ppm; 5.59 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 72 + HB2 LEU 72 OK 71 71 100 100 1.8-1.8 1.8=100 HG LEU 95 + HB2 LEU 72 OK 63 71 90 99 3.8-7.3 3148/3.2=21, 2.1/2121=21...(39) HB2 ARG 124 - HB2 LEU 72 far 0 63 0 - 9.2-11.6 HD3 LYS 34 - HB2 LEU 72 far 0 89 0 - 9.2-20.8 HD2 LYS 34 - HB2 LEU 72 far 0 97 0 - 9.3-21.0 HG LEU 66 - HB2 LEU 72 far 0 76 0 - 9.4-13.4 HB3 ARG 35 - HB2 LEU 72 far 0 90 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 2121 from aliabs.peaks (0.79, 1.18, 42.88 ppm; 4.17 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 1.9-3.1 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 86 87 100 99 2.9-4.3 9925/3.4=46, 2179/4.4=45...(30) QD1 LEU 72 + HB2 LEU 72 OK 81 81 100 100 2.0-3.2 3.1=100 QD2 LEU 95 + HB2 LEU 72 OK 75 99 80 95 2.6-7.2 2130/1.8=15, ~3148=14...(45) QG2 THR 74 - HB2 LEU 72 poor 18 98 25 74 5.4-7.9 4.3/8625=18, 2141/3.4=18...(16) QD1 LEU 108 - HB2 LEU 72 far 3 68 5 - 5.2-9.0 QD1 LEU 79 - HB2 LEU 72 far 0 99 0 - 5.8-9.3 QD2 LEU 126 - HB2 LEU 72 far 0 90 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 2122 from aliabs.peaks (0.77, 1.18, 42.88 ppm; 4.17 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.9-4.3 9925/3.4=58, 2179/4.4=56...(32) QD2 LEU 72 + HB2 LEU 72 OK 81 81 100 100 1.9-3.1 3.2=100 QD2 LEU 95 + HB2 LEU 72 OK 48 65 80 92 2.6-7.2 ~3148=14, 2139/3.0=13...(44) QD2 LEU 108 - HB2 LEU 72 poor 15 97 30 53 4.0-9.5 9257/2004=9, 3503/8536=9...(15) QD1 LEU 108 - HB2 LEU 72 far 5 100 5 - 5.2-9.0 QD1 LEU 79 - HB2 LEU 72 far 0 60 0 - 5.8-9.3 Violated in 0 structures by 0.00 A. Peak 2126 from aliabs.peaks (3.87, 1.81, 42.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 68 + HB3 LEU 72 OK 99 99 100 100 2.5-7.2 9874/3.4=97, 2117/1.8=50...(39) HA LEU 66 - HB3 LEU 72 poor 19 63 30 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2127 from aliabs.peaks (1.18, 1.81, 42.88 ppm; 4.83 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 76 + HB3 LEU 72 OK 78 90 100 87 3.2-6.2 8658/8534=43...(11) QD1 LEU 69 + HB3 LEU 72 OK 74 100 75 99 3.9-7.6 9895/8534=54...(33) QG2 THR 92 - HB3 LEU 72 poor 18 73 25 - 5.9-7.2 QD1 LEU 26 - HB3 LEU 72 far 5 92 5 - 5.1-11.5 HB3 LEU 108 - HB3 LEU 72 far 0 97 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 2128 from aliabs.peaks (1.81, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 72 + HB3 LEU 72 OK 100 100 - 100 Peak 2129 from aliabs.peaks (1.78, 1.81, 42.88 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 72 + HB3 LEU 72 OK 71 71 - 100 Reference assignment not found: HG LEU 72 - HB3 LEU 72 Peak 2130 from aliabs.peaks (0.79, 1.81, 42.88 ppm; 3.95 A): 4 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.1-3.1 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 85 87 100 97 3.0-5.0 9925/3.4=42, 2179/4.4=40...(24) QD1 LEU 72 + HB3 LEU 72 OK 81 81 100 100 2.0-3.2 3.1=100 QD2 LEU 95 + HB3 LEU 72 OK 62 99 70 89 3.2-8.3 2121/1.8=15, ~3148=13...(40) QG2 THR 74 - HB3 LEU 72 far 10 98 10 - 5.4-8.3 QD1 LEU 108 - HB3 LEU 72 far 0 68 0 - 5.9-8.6 QD1 LEU 79 - HB3 LEU 72 far 0 99 0 - 7.1-10.0 QD2 LEU 126 - HB3 LEU 72 far 0 90 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 2131 from aliabs.peaks (0.77, 1.81, 42.88 ppm; 3.95 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 99 100 100 99 3.0-5.0 9925/3.4=52, 2179/4.4=50...(25) QD2 LEU 72 + HB3 LEU 72 OK 81 81 100 100 2.1-3.1 3.2=100 QD2 LEU 95 + HB3 LEU 72 OK 40 65 70 86 3.2-8.3 ~3148=13, 2139/3.0=12...(40) QD2 LEU 108 - HB3 LEU 72 poor 13 97 30 43 4.8-8.9 8593/8534=8, 9257/2009=8...(11) QD1 LEU 108 - HB3 LEU 72 far 0 100 0 - 5.9-8.6 QD1 LEU 79 - HB3 LEU 72 far 0 60 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 2134 from aliabs.peaks (3.87, 1.78, 27.00 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 2.7-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 99 99 100 100 2.8-7.1 9874/5.3=80...(31) HA LYS 36 + HG LEU 39 OK 58 58 100 100 2.0-4.7 8104/2.1=99...(19) HA LEU 66 + HG LEU 39 OK 31 31 100 100 6.3-8.1 ~11496=88, ~11497=83...(21) HA LEU 66 - HG LEU 72 far 6 63 10 - 8.1-11.4 HA MET 68 - HG LEU 39 far 0 58 0 - 8.4-11.9 HD3 PRO 98 - HG LEU 72 far 0 60 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2135 from aliabs.peaks (1.18, 1.78, 27.00 ppm; 6.80 A): 7 out of 11 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 69 + HG LEU 72 OK 95 100 95 100 4.9-8.9 9884/2140=79...(32) HG2 LYS 76 + HG LEU 72 OK 85 90 100 94 4.6-7.3 2106/3.7=45...(13) QG2 THR 92 + HG LEU 72 OK 61 73 100 83 5.9-7.7 9029/8981=24, ~11547=22...(17) QD1 LEU 26 + HG LEU 39 OK 50 50 100 100 1.4-6.3 ~10574=97, ~10915=96...(34) HG12 ILE 56 + HG LEU 39 OK 41 59 90 78 4.7-11.4 ~11064=36, 8112/2.1=31...(6) HG13 ILE 56 + HG LEU 39 OK 28 46 80 78 5.3-11.0 ~11064=36, ~8112=29...(6) QD1 LEU 26 - HG LEU 72 far 14 92 15 - 6.4-11.5 HB3 LEU 108 - HG LEU 72 far 10 97 10 - 7.6-11.4 QD1 LEU 69 - HG LEU 39 far 9 60 15 - 7.5-10.7 QG2 THR 18 - HG LEU 39 far 3 60 5 - 6.7-21.9 Violated in 0 structures by 0.00 A. Peak 2136 from aliabs.peaks (1.81, 1.78, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HG LEU 72 + HG LEU 72 OK 71 71 - 100 Reference assignment not found: HB3 LEU 72 - HG LEU 72 Peak 2137 from aliabs.peaks (1.78, 1.78, 27.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 72 + HG LEU 72 OK 100 100 - 100 HG LEU 39 + HG LEU 39 OK 54 54 - 100 Peak 2138 from aliabs.peaks (0.79, 1.78, 27.00 ppm; 4.87 A): 4 out of 13 assignments used, quality = 1.00: * QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 84 99 90 94 3.0-7.5 ~3164=19, ~3132=18...(31) QG2 VAL 73 + HG LEU 72 OK 81 87 95 98 4.9-6.5 3.9/2140=52, 9925/5.3=40...(19) QD1 LEU 72 + HG LEU 72 OK 81 81 100 100 2.1-2.1 2.1=100 QD1 LEU 108 - HG LEU 72 far 3 68 5 - 6.0-9.4 QG2 THR 74 - HG LEU 72 far 0 98 0 - 6.5-9.4 QD2 LEU 95 - HG LEU 39 far 0 58 0 - 7.7-11.0 QD1 LEU 79 - HG LEU 72 far 0 99 0 - 8.0-11.0 QD2 LEU 126 - HG LEU 72 far 0 90 0 - 8.4-11.6 QG2 THR 74 - HG LEU 39 far 0 56 0 - 9.6-15.8 QD2 LEU 72 - HG LEU 39 far 0 60 0 - 9.6-12.9 QD1 LEU 72 - HG LEU 39 far 0 41 0 - 9.9-14.2 QD2 LEU 126 - HG LEU 39 far 0 49 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 2139 from aliabs.peaks (0.77, 1.78, 27.00 ppm; 6.80 A): 6 out of 10 assignments used, quality = 1.00: * QD1 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 73 + HG LEU 72 OK 100 100 100 100 4.9-6.5 2179/2140=94...(21) QD2 LEU 72 + HG LEU 72 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 64 65 100 98 3.0-7.5 ~3132=32, ~3140=30...(33) QD1 LEU 108 + HG LEU 72 OK 32 100 70 47 6.0-9.4 ~8535=16, ~8536=10...(10) QD2 LEU 108 + HG LEU 72 OK 29 97 50 60 4.9-9.8 ~8535=16, ~8536=10...(12) QD2 LEU 95 - HG LEU 39 far 3 32 10 - 7.7-11.0 QD1 LEU 79 - HG LEU 72 far 3 60 5 - 8.0-11.0 QD2 LEU 72 - HG LEU 39 far 0 41 0 - 9.6-12.9 QD1 LEU 72 - HG LEU 39 far 0 60 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2141 from aliabs.peaks (8.60, 0.79, 22.25 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 72 + QD2 LEU 72 OK 100 100 100 100 1.8-4.2 2141=100, 2149/2.1=74...(48) H LEU 72 + QG2 THR 74 OK 44 94 55 86 4.0-6.9 6773/4.0=22, ~8572=19...(19) H LEU 72 - QD2 LEU 95 poor 13 58 35 65 3.5-7.6 3.4/2121=9, 6736/8468=9...(20) H LEU 72 - QD2 LEU 126 far 0 66 0 - 6.1-8.7 H LEU 72 - QD1 LEU 79 far 0 75 0 - 6.2-9.3 Violated in 3 structures by 0.00 A. Peak 2142 from aliabs.peaks (3.87, 0.79, 22.25 ppm; 3.02 A): 3 out of 33 assignments used, quality = 1.00: * HA LEU 72 + QD2 LEU 72 OK 100 100 100 100 1.7-3.8 2142=58, 2.9/2141=46...(35) HA MET 68 + QD2 LEU 72 OK 82 99 85 97 2.1-4.9 2142=42, 9874/2141=26...(31) HA MET 68 + QD2 LEU 95 OK 26 56 55 83 3.4-6.2 3.6/9930=24, 3.0/8430=19...(28) HA LEU 66 - QD2 LEU 95 poor 10 29 35 - 3.8-6.1 HB2 SER 127 - QG1 VAL 80 poor 8 31 25 - 4.0-5.7 HB2 SER 127 - QG2 THR 74 far 7 68 10 - 3.3-8.8 HA LEU 72 - QG2 THR 74 far 5 94 5 - 4.5-6.8 HB2 SER 127 - QD2 LEU 126 far 4 45 10 - 3.5-7.1 HB2 SER 127 - QD1 LEU 79 far 3 52 5 - 3.8-8.4 HD3 PRO 98 - QD2 LEU 95 far 0 28 0 - 4.7-8.8 HA LEU 72 - QD2 LEU 95 far 0 58 0 - 4.9-9.3 HD2 PRO 118 - QD1 LEU 79 far 0 69 0 - 5.1-8.3 HA GLN 133 - QG1 VAL 80 far 0 29 0 - 5.3-6.8 HA LEU 66 - QD2 LEU 72 far 0 63 0 - 5.6-8.5 HA GLN 133 - QD1 LEU 79 far 0 48 0 - 5.6-8.0 HA MET 68 - QG2 THR 74 far 0 92 0 - 5.8-9.2 HA ALA 104 - QD2 LEU 95 far 0 41 0 - 6.3-10.0 HA LEU 72 - QD2 LEU 126 far 0 66 0 - 6.6-9.3 HD2 PRO 118 - QG1 VAL 80 far 0 43 0 - 6.7-11.3 HA MET 68 - QD2 LEU 126 far 0 64 0 - 6.8-10.1 HA LEU 66 - QG2 THR 74 far 0 54 0 - 6.9-11.8 HA LEU 66 - QD1 LEU 79 far 0 40 0 - 7.0-9.7 HA LEU 72 - QD1 LEU 79 far 0 75 0 - 7.0-10.0 HD2 PRO 118 - QG2 THR 74 far 0 88 0 - 7.2-12.5 HD3 PRO 98 - QD2 LEU 72 far 0 60 0 - 7.7-12.6 HA MET 68 - QD1 LEU 79 far 0 73 0 - 8.1-11.3 HD2 PRO 118 - QD2 LEU 126 far 0 60 0 - 8.2-11.9 HA ALA 104 - QD2 LEU 72 far 0 83 0 - 8.7-13.2 HA LEU 66 - QD2 LEU 126 far 0 34 0 - 8.7-12.7 HA LYS 36 - QD2 LEU 95 far 0 56 0 - 8.9-14.3 HA GLN 133 - QD2 LEU 126 far 0 41 0 - 9.1-14.4 HA ALA 104 - QD1 LEU 79 far 0 55 0 - 9.4-12.2 HA LYS 36 - QD2 LEU 72 far 0 99 0 - 9.5-16.3 Violated in 6 structures by 0.09 A. Peak 2143 from aliabs.peaks (1.18, 0.79, 22.25 ppm; 3.04 A): 5 out of 38 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 100 100 100 100 1.9-3.1 3.2=87, 3.4/2141=39...(47) QD1 LEU 69 + QD2 LEU 95 OK 41 58 75 96 1.3-6.4 9893/3.1=31, 9074/2.1=21...(39) QD1 LEU 69 + QD2 LEU 72 OK 35 100 40 88 2.7-6.7 9895/8542=30...(33) QD1 LEU 69 + QD1 LEU 79 OK 25 75 40 82 2.6-6.6 8457/8719=20...(22) QG2 THR 92 + QD2 LEU 95 OK 24 35 70 95 3.0-6.0 9074/2.1=23...(34) HB2 LEU 72 - QD2 LEU 95 poor 16 58 40 68 2.6-7.2 1.8/2130=8, 2121=8...(32) QD1 LEU 26 - QD2 LEU 95 far 5 48 10 - 3.7-7.3 QD1 LEU 69 - QG2 THR 74 far 5 94 5 - 4.4-9.2 QD1 LEU 26 - QD2 LEU 72 far 5 92 5 - 4.1-8.8 QG2 THR 92 - QD2 LEU 72 far 4 73 5 - 4.5-7.7 HB3 LEU 108 - QD2 LEU 95 lone 4 53 45 15 3.0-8.6 ~11018=2, 2049/8477=2...(8) HG2 LYS 76 - QG2 THR 74 far 0 80 0 - 4.8-7.1 HB3 LEU 108 - QD1 LEU 79 far 0 70 0 - 5.0-9.1 HG2 LYS 76 - QD2 LEU 72 far 0 90 0 - 5.0-6.5 HB2 LEU 72 - QG2 THR 74 far 0 94 0 - 5.4-7.9 HB3 LEU 108 - QD2 LEU 72 far 0 97 0 - 5.5-11.2 HG2 LYS 76 - QD2 LEU 95 far 0 47 0 - 5.8-11.1 HB2 LEU 72 - QD1 LEU 79 far 0 75 0 - 5.8-9.3 QD1 LEU 69 - QD2 LEU 126 far 0 66 0 - 6.1-11.3 HG2 LYS 76 - QD1 LEU 79 far 0 62 0 - 6.1-8.3 QD1 LEU 26 - QG2 THR 74 far 0 82 0 - 6.4-12.2 HG12 ILE 56 - QD2 LEU 95 far 0 57 0 - 6.4-11.6 HG13 ILE 56 - QD2 LEU 95 far 0 44 0 - 6.5-12.0 QG2 THR 92 - QD1 LEU 79 far 0 48 0 - 6.6-9.2 HG2 LYS 76 - QD2 LEU 126 far 0 54 0 - 6.6-9.4 QD1 LEU 26 - QD1 LEU 79 far 0 64 0 - 6.8-11.3 QG2 THR 18 - QD2 LEU 95 far 0 58 0 - 7.1-18.0 HB2 LEU 72 - QD2 LEU 126 far 0 66 0 - 7.5-10.1 QD1 LEU 26 - QD2 LEU 126 far 0 55 0 - 7.5-13.0 QD1 LEU 69 - QG1 VAL 80 far 0 48 0 - 7.9-11.3 HB3 LEU 108 - QG2 THR 74 far 0 89 0 - 8.8-14.7 QG2 THR 92 - QG2 THR 74 far 0 64 0 - 9.0-11.4 HG2 LYS 76 - QG1 VAL 80 far 0 38 0 - 9.1-11.1 HG13 ILE 56 - QD2 LEU 72 far 0 87 0 - 9.2-15.9 HG12 ILE 56 - QD2 LEU 72 far 0 100 0 - 9.3-15.7 QG2 THR 18 - QD2 LEU 72 far 0 100 0 - 9.4-20.2 HG13 ILE 56 - QD1 LEU 79 far 0 59 0 - 9.8-15.3 HB3 LEU 108 - QG1 VAL 80 far 0 44 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2144 from aliabs.peaks (1.81, 0.79, 22.25 ppm; 3.26 A): 7 out of 47 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-3.1 3.2=100 HB3 MET 68 + QD2 LEU 72 OK 83 93 90 99 1.5-5.4 2.9/9953=26, 3.0/2142=26...(52) HG LEU 72 + QD2 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 66 66 100 100 1.4-3.8 ~9495=35, 9482/2.1=32...(36) HB2 ARG 124 + QG2 THR 74 OK 58 93 75 83 2.0-7.3 9481=24, 4208/10675=22...(15) HB3 MET 68 + QD2 LEU 95 OK 40 49 85 95 1.6-5.7 1.8/8430=30, 4.4/9930=22...(35) HB VAL 80 + QG1 VAL 80 OK 34 34 100 100 2.1-2.1 2.1=100 HG LEU 72 - QD2 LEU 95 poor 19 34 55 - 3.0-7.5 HB VAL 80 - QD1 LEU 79 poor 17 55 30 - 3.3-6.6 HB3 LEU 72 - QD2 LEU 95 poor 16 58 40 70 3.2-8.3 2130=11, 1.8/2121=10...(27) HB2 LYS 24 - QD2 LEU 72 far 15 99 15 - 2.8-14.2 HB2 LYS 24 - QD2 LEU 95 poor 14 56 25 - 2.9-12.3 HB VAL 80 - QD2 LEU 126 far 0 48 0 - 5.3-10.4 HB3 LEU 72 - QG2 THR 74 far 0 94 0 - 5.4-8.3 HD2 LYS 34 - QD2 LEU 95 far 0 48 0 - 5.7-14.5 HD3 LYS 34 - QG2 THR 74 far 0 91 0 - 5.7-18.7 HB VAL 80 - QG2 THR 74 far 0 73 0 - 5.8-8.8 HB2 ARG 124 - QD1 LEU 79 far 0 75 0 - 6.1-9.5 HD3 LYS 34 - QD2 LEU 72 far 0 99 0 - 6.1-15.3 HG2 PRO 57 - QD2 LEU 95 far 0 54 0 - 6.2-9.8 HD3 LYS 34 - QD2 LEU 126 far 0 63 0 - 6.2-22.4 HD3 LYS 34 - QD2 LEU 95 far 0 55 0 - 6.2-14.5 HG LEU 72 - QG2 THR 74 far 0 61 0 - 6.5-9.4 HD2 LYS 34 - QG2 THR 74 far 0 82 0 - 6.8-18.4 HB2 ARG 124 - QD2 LEU 72 far 0 100 0 - 6.8-11.4 HD3 LYS 86 - QG1 VAL 80 far 0 45 0 - 6.9-9.8 HD2 LYS 34 - QD2 LEU 126 far 0 55 0 - 6.9-22.2 HB3 MET 68 - QG2 THR 74 far 0 84 0 - 7.1-11.3 HB3 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.1-10.0 HD2 LYS 34 - QD2 LEU 72 far 0 92 0 - 7.3-15.5 HD3 LYS 86 - QD1 LEU 79 far 0 72 0 - 7.6-9.4 HB3 LEU 72 - QD2 LEU 126 far 0 66 0 - 7.8-10.5 HG LEU 72 - QD1 LEU 79 far 0 46 0 - 8.0-11.0 HG2 PRO 57 - QD2 LEU 72 far 0 98 0 - 8.2-13.6 HB3 MET 68 - QD1 LEU 79 far 0 65 0 - 8.2-12.8 HB2 ARG 124 - QD2 LEU 95 far 0 57 0 - 8.3-12.4 HB3 ARG 145 - QG1 VAL 80 far 0 37 0 - 8.3-19.8 HG LEU 72 - QD2 LEU 126 far 0 39 0 - 8.4-11.6 HB3 ARG 145 - QD1 LEU 79 far 0 61 0 - 8.5-20.3 HB2 MET 11 - QD2 LEU 95 far 0 55 0 - 8.6-18.5 HB3 MET 68 - QD2 LEU 126 far 0 57 0 - 8.6-11.9 HB2 LYS 24 - QG2 THR 74 far 0 91 0 - 8.8-18.6 HG2 PRO 57 - QD1 LEU 79 far 0 71 0 - 8.9-11.9 HD3 LYS 34 - QD1 LEU 79 far 0 72 0 - 9.4-21.0 HB2 ARG 124 - QG1 VAL 80 far 0 48 0 - 9.7-13.6 HB3 ARG 55 - QD2 LEU 95 far 0 32 0 - 9.8-15.6 HB2 LYS 24 - QD1 LEU 79 far 0 73 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 2145 from aliabs.peaks (1.78, 0.79, 22.25 ppm; 2.78 A): 8 out of 61 assignments used, quality = 1.00: * HG LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 72 OK 70 71 100 99 2.1-3.1 3.2=66, 1.8/2143=39...(37) HB ILE 83 + QG1 VAL 80 OK 35 42 100 85 3.0-4.3 2412/3.2=26...(24) HG LEU 95 + QD2 LEU 95 OK 34 34 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 34 34 100 98 1.4-3.8 ~9495=24, ~9495=21...(32) HB ILE 83 + QD1 LEU 79 OK 30 66 60 75 3.4-5.0 3.0/2401=14, 4.0/9937=11...(23) HB2 ARG 124 + QG2 THR 74 OK 21 54 65 60 2.0-7.3 3.0/10675=14...(11) HG LEU 95 + QD2 LEU 72 OK 20 71 45 64 2.2-7.5 2.1/3164=15, 3148=12...(24) HG LEU 72 - QD2 LEU 95 poor 17 58 30 - 3.0-7.5 HB3 MET 59 - QD2 LEU 95 poor 11 56 20 - 2.9-8.3 HB3 LEU 72 - QD2 LEU 95 poor 7 34 20 - 3.2-8.3 HB3 LEU 72 - QG2 THR 74 far 0 61 0 - 5.4-8.3 HD2 LYS 34 - QD2 LEU 95 far 0 53 0 - 5.7-14.5 HD3 LYS 34 - QG2 THR 74 far 0 79 0 - 5.7-18.7 HG LEU 66 - QD2 LEU 95 far 0 37 0 - 5.8-8.3 HG LEU 95 - QD1 LEU 79 far 0 46 0 - 5.9-12.4 HB2 PRO 12 - QD2 LEU 95 far 0 34 0 - 6.1-19.3 HB2 ARG 124 - QD1 LEU 79 far 0 40 0 - 6.1-9.5 HD3 LYS 34 - QD2 LEU 72 far 0 89 0 - 6.1-15.3 HG2 PRO 57 - QD2 LEU 95 far 0 47 0 - 6.2-9.8 HD3 LYS 34 - QD2 LEU 126 far 0 53 0 - 6.2-22.4 HD3 LYS 34 - QD2 LEU 95 far 0 45 0 - 6.2-14.5 HG LEU 72 - QG2 THR 74 far 0 94 0 - 6.5-9.4 HG LEU 95 - QG2 THR 74 far 0 61 0 - 6.5-12.8 HD2 LYS 34 - QG2 THR 74 far 0 89 0 - 6.8-18.4 HB2 ARG 124 - QD2 LEU 72 far 0 63 0 - 6.8-11.4 HD3 LYS 86 - QG1 VAL 80 far 0 37 0 - 6.9-9.8 HD2 LYS 34 - QD2 LEU 126 far 0 61 0 - 6.9-22.2 HB3 ARG 35 - QD2 LEU 72 far 0 90 0 - 7.1-14.2 HB3 LEU 72 - QD1 LEU 79 far 0 46 0 - 7.1-10.0 HB3 ARG 35 - QD2 LEU 95 far 0 47 0 - 7.1-13.1 HB3 MET 59 - QD2 LEU 72 far 0 99 0 - 7.1-12.5 HG LEU 66 - QD1 LEU 79 far 0 50 0 - 7.1-11.6 HD2 LYS 34 - QD2 LEU 72 far 0 97 0 - 7.3-15.5 HB3 ARG 35 - QG2 THR 74 far 0 80 0 - 7.3-17.2 HG LEU 66 - QG2 THR 74 far 0 66 0 - 7.3-14.1 HD3 LYS 86 - QD1 LEU 79 far 0 61 0 - 7.6-9.4 HG LEU 39 - QD2 LEU 95 far 0 52 0 - 7.7-11.0 HB3 LEU 72 - QD2 LEU 126 far 0 39 0 - 7.8-10.5 HG LEU 66 - QD2 LEU 72 far 0 76 0 - 7.9-11.1 HB ILE 83 - QG2 THR 74 far 0 85 0 - 8.0-10.4 HG LEU 72 - QD1 LEU 79 far 0 75 0 - 8.0-11.0 HG2 PRO 57 - QD2 LEU 72 far 0 90 0 - 8.2-13.6 HB2 ARG 124 - QD2 LEU 95 far 0 29 0 - 8.3-12.4 HB3 ARG 145 - QG1 VAL 80 far 0 45 0 - 8.3-19.8 HB3 ARG 35 - QD2 LEU 126 far 0 54 0 - 8.4-17.0 HB ILE 83 - QD2 LEU 126 far 0 58 0 - 8.4-13.2 HG LEU 72 - QD2 LEU 126 far 0 66 0 - 8.4-11.6 HB3 ARG 145 - QD1 LEU 79 far 0 72 0 - 8.5-20.3 HG LEU 66 - QD2 LEU 126 far 0 43 0 - 8.6-14.5 HG2 PRO 57 - QD1 LEU 79 far 0 62 0 - 8.9-11.9 HB ILE 83 - QD2 LEU 95 far 0 50 0 - 9.2-15.0 HD3 LYS 34 - QD1 LEU 79 far 0 61 0 - 9.4-21.0 HG LEU 95 - QD2 LEU 126 far 0 39 0 - 9.4-15.2 HB2 PRO 12 - QD2 LEU 72 far 0 71 0 - 9.4-22.3 HG LEU 39 - QG2 THR 74 far 0 88 0 - 9.6-15.8 HG LEU 39 - QD2 LEU 72 far 0 97 0 - 9.6-12.9 HB2 ARG 124 - QG1 VAL 80 far 0 24 0 - 9.7-13.6 HB3 ARG 55 - QD2 LEU 95 far 0 58 0 - 9.8-15.6 HB3 ARG 35 - QD1 LEU 79 far 0 62 0 - 9.9-18.0 HG LEU 39 - QD2 LEU 126 far 0 60 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 2146 from aliabs.peaks (0.79, 0.79, 22.25 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * QD2 LEU 72 + QD2 LEU 72 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 72 72 - 100 QD2 LEU 95 + QD2 LEU 95 OK 56 56 - 100 QD2 LEU 126 + QD2 LEU 126 OK 54 54 - 100 QG1 VAL 80 + QG1 VAL 80 OK 38 38 - 100 Peak 2147 from aliabs.peaks (0.77, 0.79, 22.25 ppm; diagonal): 3 out of 3 assignments used, quality = 0.92: QD2 LEU 72 + QD2 LEU 72 OK 81 81 - 100 QD1 LEU 79 + QD1 LEU 79 OK 38 38 - 100 QD2 LEU 95 + QD2 LEU 95 OK 31 31 - 100 Reference assignment not found: QD1 LEU 72 - QD2 LEU 72 Peak 2148 from aliabs.peaks (8.01, 0.79, 22.25 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 3.0-4.9 2148=92, 3.0/2141=69...(34) H VAL 73 + QG2 THR 74 OK 56 94 60 99 3.3-6.2 8572/3.0=53, 6788/4.3=41...(24) H VAL 73 - QD1 LEU 79 poor 18 75 30 78 4.0-7.3 3.0/9956=25...(11) H VAL 73 - QD2 LEU 95 poor 17 58 30 - 3.2-8.5 H VAL 73 - QD2 LEU 126 far 0 66 0 - 5.4-8.5 H VAL 73 - QG1 VAL 80 far 0 48 0 - 9.7-11.0 Violated in 3 structures by 0.05 A. Peak 2149 from aliabs.peaks (8.60, 0.77, 26.47 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.6-4.4 2141/2.1=86...(45) H LEU 72 - QD1 LEU 108 far 0 98 0 - 7.3-10.1 Violated in 6 structures by 0.06 A. Peak 2150 from aliabs.peaks (3.87, 0.77, 26.47 ppm; 3.66 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.6-3.5 3.8=90, 2.9/2149=62...(37) HA MET 68 + QD1 LEU 72 OK 84 99 85 100 2.1-5.4 3.7/9912=43...(35) HA ALA 104 + QD1 LEU 108 OK 74 79 95 99 2.6-5.2 2.1/10231=74...(18) HD3 PRO 98 - QD1 LEU 108 far 6 57 10 - 4.0-7.9 HA LEU 66 - QD1 LEU 108 far 0 59 0 - 6.2-8.5 HA LEU 66 - QD1 LEU 72 far 0 63 0 - 7.1-9.4 HA LEU 72 - QD1 LEU 108 far 0 98 0 - 7.6-10.8 HA MET 68 - QD1 LEU 108 far 0 97 0 - 8.3-10.8 HA ALA 104 - QD1 LEU 72 far 0 83 0 - 9.7-13.1 HD3 PRO 98 - QD1 LEU 72 far 0 60 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2151 from aliabs.peaks (1.18, 0.77, 26.47 ppm; 3.11 A): 4 out of 14 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=97, 2143/2.1=43...(45) HB3 LEU 108 + QD1 LEU 108 OK 94 94 100 100 2.0-3.1 3.2=94, 3504/2.1=43...(27) QD1 LEU 69 + QD1 LEU 108 OK 75 98 80 96 2.5-5.8 8473/2.1=27...(34) QG2 THR 92 + QD1 LEU 108 OK 68 70 100 98 1.4-3.1 2.1/9259=42...(33) HG2 LYS 76 - QD1 LEU 72 poor 18 90 20 - 3.6-5.8 QG2 THR 92 - QD1 LEU 72 far 4 73 5 - 4.6-7.5 QD1 LEU 69 - QD1 LEU 72 far 0 100 0 - 4.6-8.0 QD1 LEU 26 - QD1 LEU 72 far 0 92 0 - 4.8-10.2 HB2 LEU 72 - QD1 LEU 108 far 0 98 0 - 5.2-9.0 QD1 LEU 26 - QD1 LEU 108 far 0 88 0 - 6.9-10.6 HG2 LYS 76 - QD1 LEU 108 far 0 87 0 - 7.2-10.2 HB3 LEU 108 - QD1 LEU 72 far 0 97 0 - 7.5-10.8 HG13 ILE 56 - QD1 LEU 108 far 0 83 0 - 7.9-12.3 HG12 ILE 56 - QD1 LEU 108 far 0 98 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 2152 from aliabs.peaks (1.81, 0.77, 26.47 ppm; 3.49 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 72 + QD1 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB3 MET 68 + QD1 LEU 72 OK 65 93 70 100 2.2-5.9 2.9/9912=48, 4.2/9910=32...(52) HB2 LYS 24 - QD1 LEU 72 far 15 99 15 - 3.5-15.0 HB3 ARG 145 - QD1 LEU 108 far 4 85 5 - 4.9-20.6 HG2 PRO 57 - QD1 LEU 108 far 0 95 0 - 5.0-8.2 HB3 LEU 72 - QD1 LEU 108 far 0 98 0 - 5.9-8.6 HB2 LYS 24 - QD1 LEU 108 far 0 97 0 - 5.9-16.3 HG LEU 72 - QD1 LEU 108 far 0 67 0 - 6.0-9.4 HD3 LYS 34 - QD1 LEU 72 far 0 99 0 - 6.4-16.7 HD2 LYS 34 - QD1 LEU 72 far 0 92 0 - 6.5-17.0 HB2 ARG 124 - QD1 LEU 72 far 0 100 0 - 6.7-11.4 HB3 MET 68 - QD1 LEU 108 far 0 90 0 - 6.8-10.5 HD3 LYS 86 - QD1 LEU 108 far 0 96 0 - 6.8-10.1 HB2 MET 11 - QD1 LEU 108 far 0 96 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 2153 from aliabs.peaks (1.78, 0.77, 26.47 ppm; 3.29 A): 2 out of 20 assignments used, quality = 1.00: * HG LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD1 LEU 72 OK 71 71 100 100 2.0-3.2 3.1=100 HB3 MET 59 - QD1 LEU 108 far 10 97 10 - 3.5-7.7 HG LEU 95 - QD1 LEU 108 lone 4 67 40 14 1.9-7.4 9064/10167=5...(4) HG LEU 95 - QD1 LEU 72 far 4 71 5 - 3.8-7.1 HB3 ARG 145 - QD1 LEU 108 far 0 96 0 - 4.9-20.6 HG2 PRO 57 - QD1 LEU 108 far 0 87 0 - 5.0-8.2 HB3 LEU 72 - QD1 LEU 108 far 0 67 0 - 5.9-8.6 HG LEU 72 - QD1 LEU 108 far 0 98 0 - 6.0-9.4 HD3 LYS 34 - QD1 LEU 72 far 0 89 0 - 6.4-16.7 HD2 LYS 34 - QD1 LEU 72 far 0 97 0 - 6.5-17.0 HB ILE 83 - QD1 LEU 108 far 0 91 0 - 6.7-10.0 HB2 ARG 124 - QD1 LEU 72 far 0 63 0 - 6.7-11.4 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 6.8-10.1 HB3 ARG 35 - QD1 LEU 72 far 0 90 0 - 8.2-14.6 HG LEU 66 - QD1 LEU 108 far 0 72 0 - 8.2-10.7 HB2 PRO 12 - QD1 LEU 108 far 0 67 0 - 8.3-16.9 HB3 MET 59 - QD1 LEU 72 far 0 99 0 - 8.9-12.9 HG LEU 66 - QD1 LEU 72 far 0 76 0 - 8.9-12.1 HG LEU 39 - QD1 LEU 72 far 0 97 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 2154 from aliabs.peaks (0.79, 0.77, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 72 + QD1 LEU 72 OK 81 81 - 100 QD1 LEU 108 + QD1 LEU 108 OK 65 65 - 100 Reference assignment not found: QD2 LEU 72 - QD1 LEU 72 Peak 2155 from aliabs.peaks (0.77, 0.77, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 72 + QD1 LEU 72 OK 100 100 - 100 QD1 LEU 108 + QD1 LEU 108 OK 98 98 - 100 Peak 2156 from aliabs.peaks (8.01, 0.77, 26.47 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 3.8-4.9 2148/2.1=92, 3.0/2149=89...(33) H VAL 73 - QD1 LEU 108 far 10 98 10 - 6.2-8.5 Violated in 2 structures by 0.00 A. Peak 2157 from aliabs.peaks (8.01, 3.20, 65.90 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + HA VAL 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from aliabs.peaks (3.20, 3.20, 65.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HA VAL 73 OK 100 100 - 100 Peak 2159 from aliabs.peaks (2.12, 3.20, 65.90 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HA VAL 73 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 75 + HA VAL 73 OK 81 98 85 97 6.8-7.4 2215/6802=82...(11) Violated in 0 structures by 0.00 A. Peak 2160 from aliabs.peaks (0.12, 3.20, 65.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HA VAL 73 OK 100 100 100 100 2.2-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 2161 from aliabs.peaks (0.77, 3.20, 65.90 ppm; 3.52 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 1.9-2.7 3.2=100 QG2 THR 74 + HA VAL 73 OK 37 65 60 93 4.5-6.1 4.3/6789=20, 9956=20...(23) QD1 LEU 79 + HA VAL 73 OK 35 68 55 93 4.0-6.7 ~10174=27, 9956=23...(26) QD1 LEU 72 - HA VAL 73 far 10 100 10 - 4.5-5.8 QD2 LEU 72 - HA VAL 73 far 4 87 5 - 4.9-5.8 QD2 LEU 95 - HA VAL 73 far 4 73 5 - 4.8-9.9 QD2 LEU 108 - HA VAL 73 far 0 93 0 - 5.1-8.0 QD1 LEU 108 - HA VAL 73 far 0 99 0 - 6.0-8.3 QD1 ILE 136 - HA VAL 73 far 0 100 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2162 from aliabs.peaks (8.24, 3.20, 65.90 ppm; 5.71 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HA VAL 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2164 from aliabs.peaks (1.48, 3.20, 65.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.4-5.0 2249=100, 6812/6802=99...(25) HG LEU 126 + HA VAL 73 OK 43 95 45 100 6.7-9.5 ~10249=85, ~10338=80...(16) Violated in 0 structures by 0.00 A. Peak 2165 from aliabs.peaks (1.86, 3.20, 65.90 ppm; 6.37 A): 4 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.3-5.4 1.8/2164=100...(26) HG LEU 69 + HA VAL 73 OK 70 100 70 100 6.4-8.9 2.1/8461=84, ~9922=74...(30) HB3 LEU 126 + HA VAL 73 OK 70 100 70 100 6.2-10.2 ~10249=66, ~10338=62...(16) HB3 LYS 85 + HA VAL 73 OK 58 99 65 91 6.9-8.4 11054/8804=43...(11) HB2 LYS 93 - HA VAL 73 far 0 90 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 2166 from aliabs.peaks (4.35, 2.12, 30.80 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HA TYR 70 + HB VAL 73 OK 100 100 100 100 2.5-3.7 2060=100, 6754/6765=98...(17) HA ILE 56 + HB VAL 53 OK 74 74 100 100 4.5-8.1 11305/2.1=100 HA3 GLY 77 + HB VAL 73 OK 23 73 35 88 7.2-9.3 ~8675=74, ~9920=44, ~8687=13 HB THR 51 - HB VAL 53 far 0 65 0 - 8.3-10.2 HA ASP 65 - HB VAL 53 far 0 59 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 2168 from aliabs.peaks (3.20, 2.12, 30.80 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HA VAL 73 + HB VAL 73 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 MET 46 + HB VAL 53 OK 64 64 100 100 3.9-7.5 3.3/10489=98, ~10707=94...(31) HA LEU 39 + HB VAL 53 OK 26 74 65 55 6.3-12.6 11063/2.1=32...(3) HD3 ARG 124 - HB VAL 73 poor 18 78 70 33 4.6-9.7 6776/6777=21...(3) HD3 ARG 55 - HB VAL 53 poor 9 73 55 22 6.1-10.7 8240/2.1=11, ~8240=7, ~8240=3 HD2 ARG 55 - HB VAL 53 poor 7 74 45 21 5.4-10.8 ~8240=9, 8240/2.1=8, ~8240=2 HB3 TYR 117 - HB VAL 53 far 3 62 5 - 8.3-12.3 HB3 TYR 117 - HB VAL 73 far 0 92 0 - 9.1-12.6 HD3 ARG 140 - HB VAL 53 far 0 61 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 2169 from aliabs.peaks (2.12, 2.12, 30.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 73 + HB VAL 73 OK 100 100 - 100 HB VAL 53 + HB VAL 53 OK 70 70 - 100 Peak 2170 from aliabs.peaks (0.12, 2.12, 30.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2171 from aliabs.peaks (0.77, 2.12, 30.80 ppm; 4.61 A): 6 out of 10 assignments used, quality = 1.00: * QG2 VAL 73 + HB VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 + HB VAL 73 OK 68 68 100 100 1.9-5.3 ~10174=66, ~8739=51...(27) QG2 THR 74 + HB VAL 73 OK 65 65 100 99 2.9-5.8 4.0/6777=68, ~8604=42...(22) QD2 LEU 72 + HB VAL 73 OK 43 87 50 99 4.7-6.6 2148/6765=58, 11608=43...(30) QD1 LEU 72 + HB VAL 73 OK 25 100 25 99 5.5-7.3 2156/6765=58...(28) QD2 LEU 108 + HB VAL 73 OK 21 93 25 89 5.6-8.9 10226/4769=25, ~8588=18...(22) QD2 LEU 95 - HB VAL 73 poor 15 73 20 - 4.3-9.6 QD1 LEU 108 - HB VAL 73 far 0 99 0 - 6.9-8.6 QD1 ILE 136 - HB VAL 73 far 0 100 0 - 7.4-9.3 QD1 ILE 136 - HB VAL 53 far 0 74 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2173 from aliabs.peaks (8.01, 0.12, 19.46 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.4-3.8 6766=100, 2179/2.1=86...(33) Violated in 0 structures by 0.00 A. Peak 2174 from aliabs.peaks (3.20, 0.12, 19.46 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.2-2.9 3.2=100 HD3 ARG 124 - QG1 VAL 73 far 0 78 0 - 5.2-10.1 HB3 TYR 117 - QG1 VAL 73 far 0 92 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 2175 from aliabs.peaks (2.12, 0.12, 19.46 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 73 + QG1 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 75 - QG1 VAL 73 far 0 98 0 - 7.2-8.0 HG2 GLN 111 - QG1 VAL 73 far 0 99 0 - 7.7-12.2 HG2 PRO 118 - QG1 VAL 73 far 0 95 0 - 8.6-12.3 HG3 PRO 118 - QG1 VAL 73 far 0 73 0 - 9.1-12.0 HB2 GLN 133 - QG1 VAL 73 far 0 78 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2176 from aliabs.peaks (0.12, 0.12, 19.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + QG1 VAL 73 OK 100 100 - 100 Peak 2177 from aliabs.peaks (0.77, 0.12, 19.46 ppm; 2.74 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 73 + QG1 VAL 73 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 79 + QG1 VAL 73 OK 62 68 100 91 1.4-3.3 4.0/8715=23, ~10174=22...(30) QG2 THR 74 + QG1 VAL 73 OK 43 65 75 87 2.2-5.4 4.0/6778=21, 3.2/8604=21...(21) QD2 LEU 95 - QG1 VAL 73 far 0 73 0 - 4.5-9.2 QD1 LEU 108 - QG1 VAL 73 far 0 99 0 - 4.8-7.5 QD2 LEU 108 - QG1 VAL 73 far 0 93 0 - 4.9-6.5 QD2 LEU 72 - QG1 VAL 73 far 0 87 0 - 5.3-6.8 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 5.4-6.9 QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 2178 from aliabs.peaks (8.24, 0.12, 19.46 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + QG1 VAL 73 OK 100 100 100 100 2.4-4.1 6778=100, 6777/2.1=81...(30) Violated in 3 structures by 0.01 A. Peak 2179 from aliabs.peaks (8.01, 0.77, 23.82 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.7-3.1 6765/2.1=69, 3.9=63...(27) H VAL 73 - QD2 LEU 108 far 4 81 5 - 4.8-8.3 Violated in 0 structures by 0.00 A. Peak 2180 from aliabs.peaks (3.20, 0.77, 23.82 ppm; 3.40 A): 1 out of 11 assignments used, quality = 1.00: * HA VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.9-2.7 3.2=100 HD3 ARG 124 - QG2 VAL 73 far 0 78 0 - 5.0-9.7 HA VAL 73 - QD2 LEU 108 far 0 81 0 - 5.1-8.0 HD3 ARG 144 - QD2 LEU 108 far 0 74 0 - 7.2-19.8 HD2 ARG 140 - QD2 LEU 108 far 0 67 0 - 7.4-13.7 HB3 TYR 117 - QG2 VAL 73 far 0 92 0 - 8.1-11.0 HB3 TYR 117 - QD2 LEU 108 far 0 69 0 - 8.1-12.6 HD3 ARG 140 - QD2 LEU 108 far 0 67 0 - 8.2-13.6 HD2 ARG 144 - QD2 LEU 108 far 0 67 0 - 8.5-19.6 HD3 ARG 124 - QD2 LEU 108 far 0 56 0 - 8.5-14.6 HA LEU 39 - QG2 VAL 73 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2181 from aliabs.peaks (2.12, 0.77, 23.82 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 73 + QG2 VAL 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLN 111 - QD2 LEU 108 far 8 78 10 - 4.5-7.1 HB VAL 73 - QD2 LEU 108 far 0 81 0 - 5.6-8.9 HG2 GLN 111 - QG2 VAL 73 far 0 99 0 - 6.4-11.1 HB2 GLU 75 - QG2 VAL 73 far 0 98 0 - 7.4-8.1 HB3 GLN 25 - QD2 LEU 108 far 0 60 0 - 8.6-15.8 HB2 GLU 75 - QD2 LEU 108 far 0 76 0 - 9.8-13.6 HG3 PRO 118 - QG2 VAL 73 far 0 73 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2182 from aliabs.peaks (0.12, 0.77, 23.82 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 73 + QG2 VAL 73 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 73 - QD2 LEU 108 far 0 81 0 - 4.9-6.5 Violated in 0 structures by 0.00 A. Peak 2183 from aliabs.peaks (0.77, 0.77, 23.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 73 + QG2 VAL 73 OK 100 100 - 100 QD2 LEU 108 + QD2 LEU 108 OK 70 70 - 100 Peak 2184 from aliabs.peaks (8.24, 0.77, 23.82 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 3.1-4.2 6777/2.1=82, 4.4=76...(25) H THR 74 - QD2 LEU 108 far 0 81 0 - 7.1-10.0 Violated in 9 structures by 0.03 A. Peak 2185 from aliabs.peaks (8.24, 3.41, 66.33 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2186 from aliabs.peaks (3.41, 3.41, 66.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 Peak 2187 from aliabs.peaks (3.71, 3.41, 66.33 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 2.2-3.0 3.0=100 HA ILE 91 - HA THR 74 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 2188 from aliabs.peaks (0.80, 3.41, 66.33 ppm; 3.63 A): 2 out of 9 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.1-2.8 3.2=100 QD2 LEU 126 + HA THR 74 OK 79 99 80 100 2.1-6.0 2.1/9493=68, 2197=32...(46) QD1 LEU 79 - HA THR 74 far 15 100 15 - 4.5-6.7 QG2 VAL 73 - HA THR 74 far 10 65 15 - 5.0-5.4 QD2 LEU 72 - HA THR 74 far 0 98 0 - 7.2-8.8 QG1 VAL 80 - HA THR 74 far 0 99 0 - 7.3-8.7 QD2 LEU 95 - HA THR 74 far 0 100 0 - 7.9-12.7 QD1 LEU 95 - HA THR 74 far 0 57 0 - 7.9-13.1 QD1 ILE 136 - HA THR 74 far 0 73 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2189 from aliabs.peaks (8.40, 3.41, 66.33 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2190 from aliabs.peaks (2.98, 3.71, 68.35 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 3.0-4.9 8503/2.8=100...(19) HA VAL 82 - HB THR 74 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2191 from aliabs.peaks (8.24, 3.71, 68.35 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 2.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2192 from aliabs.peaks (3.41, 3.71, 68.35 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TYR 112 - HB THR 74 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 2193 from aliabs.peaks (3.71, 3.71, 68.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2194 from aliabs.peaks (0.80, 3.71, 68.35 ppm; 3.10 A): 2 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 126 + HB THR 74 OK 98 99 100 99 1.6-4.0 2.1/9492=48, 2198=44...(43) QG2 VAL 73 - HB THR 74 far 0 65 0 - 5.5-6.7 QD2 LEU 72 - HB THR 74 far 0 98 0 - 5.7-9.5 QD1 LEU 79 - HB THR 74 far 0 100 0 - 5.8-8.2 QD2 LEU 95 - HB THR 74 far 0 100 0 - 7.6-13.0 QD1 LEU 95 - HB THR 74 far 0 57 0 - 8.5-12.8 QG1 VAL 80 - HB THR 74 far 0 99 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2195 from aliabs.peaks (8.40, 3.71, 68.35 ppm; 6.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 2.6-4.4 4.7=100 H TYR 117 - HB THR 74 far 0 100 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 2196 from aliabs.peaks (8.24, 0.80, 22.30 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 99 100 100 99 1.7-3.8 8610/3.0=53, 6781/2.1=47...(31) H THR 74 + QD2 LEU 126 OK 53 88 65 93 3.7-6.2 9496/2.1=28, 6782=24...(25) H THR 74 - QD1 LEU 79 far 9 87 10 - 4.4-6.7 H THR 74 - QD2 LEU 72 far 0 94 0 - 5.0-6.7 H THR 74 - QD2 LEU 95 far 0 67 0 - 5.7-10.4 H THR 74 - QG1 VAL 80 far 0 64 0 - 9.0-10.1 Violated in 8 structures by 0.17 A. Peak 2197 from aliabs.peaks (3.41, 0.80, 22.30 ppm; 3.00 A): 3 out of 14 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 99 100 100 99 2.1-2.8 3.2=83, 8692/8700=35...(16) HA THR 74 + QD2 LEU 126 OK 60 88 70 98 2.1-6.0 9493/2.1=46, 2188=36...(42) HB3 TYR 112 + QD1 LEU 79 OK 55 87 70 90 2.5-7.1 2.7/8719=36...(17) HB3 TYR 112 - QD2 LEU 95 far 3 67 5 - 4.3-10.0 HD2 PRO 98 - QD2 LEU 95 far 3 58 5 - 4.3-8.2 HA THR 74 - QD1 LEU 79 far 0 87 0 - 4.5-6.7 HB3 TYR 112 - QD2 LEU 72 far 0 94 0 - 6.6-10.1 HB3 TYR 112 - QG2 THR 74 far 0 100 0 - 6.8-11.8 HA THR 74 - QD2 LEU 72 far 0 94 0 - 7.2-8.8 HA THR 74 - QG1 VAL 80 far 0 64 0 - 7.3-8.7 HD2 PRO 98 - QD2 LEU 72 far 0 85 0 - 7.7-13.5 HA THR 74 - QD2 LEU 95 far 0 67 0 - 7.9-12.7 HB3 TYR 112 - QG1 VAL 80 far 0 64 0 - 8.1-11.3 HB3 TYR 112 - QD2 LEU 126 far 0 88 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 2198 from aliabs.peaks (3.71, 0.80, 22.30 ppm; 2.83 A): 3 out of 20 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 74 + QD2 LEU 126 OK 86 88 100 98 1.6-4.0 9492/2.1=39, 2194=38...(41) HA ILE 91 + QD2 LEU 72 OK 85 94 95 96 1.6-5.1 2987/8542=32, 8962=21...(37) HA ILE 91 - QD2 LEU 95 poor 17 67 45 58 2.0-7.0 8962=8, 8964/8468=8...(21) HA LEU 108 - QD2 LEU 95 far 0 48 0 - 4.5-9.3 HA LEU 108 - QD1 LEU 79 far 0 66 0 - 4.9-8.7 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 5.4-7.4 HA ILE 136 - QG1 VAL 80 far 0 62 0 - 5.5-7.5 HB THR 74 - QD2 LEU 72 far 0 94 0 - 5.7-9.5 HB THR 74 - QD1 LEU 79 far 0 87 0 - 5.8-8.2 HA ILE 91 - QG2 THR 74 far 0 100 0 - 6.6-9.7 HA LEU 108 - QD2 LEU 72 far 0 73 0 - 6.7-11.9 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 6.8-10.4 HA2 GLY 15 - QD2 LEU 95 far 0 36 0 - 7.3-16.8 HB THR 74 - QD2 LEU 95 far 0 67 0 - 7.6-13.0 HA THR 107 - QD1 LEU 79 far 0 87 0 - 7.8-10.7 HA THR 107 - QD2 LEU 95 far 0 66 0 - 8.1-12.4 HB THR 74 - QG1 VAL 80 far 0 64 0 - 8.6-11.0 HA ILE 91 - QD2 LEU 126 far 0 87 0 - 9.1-11.7 HA LEU 108 - QG2 THR 74 far 0 83 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 2199 from aliabs.peaks (0.80, 0.80, 22.30 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QD2 LEU 72 + QD2 LEU 72 OK 90 90 - 100 QD1 LEU 79 + QD1 LEU 79 OK 87 87 - 100 QD2 LEU 126 + QD2 LEU 126 OK 85 85 - 100 QD2 LEU 95 + QD2 LEU 95 OK 66 66 - 100 QG1 VAL 80 + QG1 VAL 80 OK 62 62 - 100 Peak 2200 from aliabs.peaks (8.40, 0.80, 22.30 ppm; 4.09 A): 4 out of 17 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 2.9-4.1 4.3=84, 8628/3.0=73...(21) H GLU 75 + QD2 LEU 126 OK 54 88 70 89 4.3-7.2 ~9496=30, 3.6/2188=29...(13) H TYR 117 + QD1 LEU 79 OK 43 87 55 89 4.1-7.3 10300/2.1=62...(7) H GLU 75 + QD2 LEU 72 OK 28 94 30 99 4.5-6.5 6796/11609=58...(16) H LEU 116 - QD1 LEU 79 far 0 53 0 - 5.6-7.6 H TYR 117 - QD2 LEU 126 far 0 87 0 - 6.2-12.7 H GLU 75 - QD1 LEU 79 far 0 87 0 - 6.3-8.7 H GLU 75 - QD2 LEU 95 far 0 67 0 - 6.6-11.1 H TYR 117 - QG2 THR 74 far 0 100 0 - 6.9-12.7 H TYR 117 - QD2 LEU 95 far 0 67 0 - 7.6-13.3 H LEU 116 - QD2 LEU 95 far 0 38 0 - 8.2-11.7 H LEU 116 - QG2 THR 74 far 0 68 0 - 8.3-13.1 H LEU 116 - QD2 LEU 126 far 0 53 0 - 8.6-12.9 H TYR 117 - QG1 VAL 80 far 0 64 0 - 8.7-11.0 H TYR 117 - QD2 LEU 72 far 0 94 0 - 8.8-14.3 H LEU 116 - QD2 LEU 72 far 0 59 0 - 9.4-13.5 H GLU 75 - QG1 VAL 80 far 0 64 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2201 from aliabs.peaks (8.40, 3.98, 59.14 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 117 + HA LYS 114 OK 21 36 70 82 3.8-8.1 9406/3.6=47, 9312/3.0=30...(11) Violated in 0 structures by 0.00 A. Peak 2202 from aliabs.peaks (3.98, 3.98, 59.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 HA LYS 48 + HA LYS 48 OK 55 55 - 100 HA LYS 114 + HA LYS 114 OK 26 26 - 100 Peak 2203 from aliabs.peaks (2.13, 3.98, 59.14 ppm; 3.04 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.2-2.5 3.0=100 HB VAL 53 - HA LYS 114 far 0 37 0 - 5.9-10.0 HG3 PRO 118 - HA LYS 114 far 0 30 0 - 6.0-10.3 HG2 PRO 118 - HA LYS 114 far 0 24 0 - 6.3-10.2 HB2 GLN 133 - HA LYS 114 far 0 31 0 - 6.4-10.5 HG2 GLU 81 - HA GLU 75 far 0 76 0 - 6.8-8.2 HB VAL 73 - HA GLU 75 far 0 98 0 - 7.4-7.9 HG2 GLN 111 - HA LYS 114 far 0 36 0 - 7.8-9.7 HB3 GLN 133 - HA LYS 114 far 0 31 0 - 8.1-10.9 HG3 PRO 118 - HA LYS 48 far 0 58 0 - 8.2-13.1 HG2 PRO 118 - HA LYS 48 far 0 47 0 - 8.2-13.0 HB VAL 53 - HA LYS 48 far 0 69 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2204 from aliabs.peaks (1.98, 3.98, 59.14 ppm; 3.03 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 52 - HA LYS 48 far 0 47 0 - 6.3-8.9 HG3 PRO 52 - HA LYS 114 far 0 24 0 - 6.6-10.4 HB3 ARG 124 - HA GLU 75 far 0 92 0 - 6.7-11.5 HB2 GLN 111 - HA LYS 114 far 0 29 0 - 7.5-8.6 HB3 GLU 90 - HA GLU 75 far 0 68 0 - 7.9-12.5 QE MET 113 - HA LYS 48 far 0 40 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2205 from aliabs.peaks (2.20, 3.98, 59.14 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-4.2 2225=100, 1.8/2232=79...(21) HB2 MET 113 + HA LYS 114 OK 25 33 85 89 3.9-5.7 7398/3.0=37, 3690=16...(18) HB2 MET 46 - HA LYS 114 poor 14 34 40 - 3.6-6.7 HB2 MET 46 - HA LYS 48 far 0 65 0 - 7.5-8.1 HB3 PRO 57 - HA LYS 114 far 0 33 0 - 8.4-11.9 Violated in 9 structures by 0.17 A. Peak 2206 from aliabs.peaks (2.29, 3.98, 59.14 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 3.2-4.2 2232=100, 1.8/2225=78...(21) HB3 MET 113 - HA LYS 114 poor 15 27 55 - 3.8-5.7 HG2 GLU 120 - HA GLU 75 far 0 99 0 - 6.7-14.2 HG3 GLU 120 - HA GLU 75 far 0 100 0 - 7.1-12.9 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 7.8-9.9 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.1-12.1 HG2 GLU 120 - HA LYS 114 far 0 35 0 - 9.6-14.8 HG3 GLU 120 - HA LYS 114 far 0 37 0 - 9.8-14.9 Violated in 17 structures by 0.54 A. Peak 2208 from aliabs.peaks (3.87, 2.13, 28.78 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 72 + HB2 GLU 75 OK 100 100 100 100 3.9-4.3 2216/1.8=82...(20) HD2 PRO 118 + HG3 PRO 118 OK 69 69 100 100 2.3-3.0 2.3=100 HA GLN 133 - HG3 PRO 118 far 7 48 15 - 3.4-11.2 HB2 SER 127 - HG3 PRO 118 far 0 52 0 - 7.7-13.3 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2209 from aliabs.peaks (8.40, 2.13, 28.78 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.8-3.6 3.9=100 H TYR 117 - HG3 PRO 118 lone 2 76 30 8 3.9-7.1 10478/3974=8 H LEU 116 - HG3 PRO 118 far 0 44 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 2210 from aliabs.peaks (3.98, 2.13, 28.78 ppm; 3.03 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-2.5 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 58 0 - 6.0-10.3 HA MET 113 - HG3 PRO 118 far 0 61 0 - 6.2-8.2 HB3 SER 127 - HG3 PRO 118 far 0 64 0 - 7.5-14.3 HA3 GLY 94 - HB2 GLU 75 far 0 76 0 - 8.1-12.8 HA LYS 48 - HG3 PRO 118 far 0 61 0 - 8.2-13.1 HB3 SER 127 - HB2 GLU 75 far 0 92 0 - 8.9-14.5 HA LEU 69 - HB2 GLU 75 far 0 65 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2211 from aliabs.peaks (2.13, 2.13, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HG3 PRO 118 + HG3 PRO 118 OK 64 64 - 100 Peak 2212 from aliabs.peaks (1.98, 2.13, 28.78 ppm; 2.64 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 113 - HG3 PRO 118 far 2 44 5 - 3.9-9.5 HB3 GLU 122 - HG3 PRO 118 far 0 42 0 - 5.2-10.3 HB3 GLU 90 - HB2 GLU 75 far 0 68 0 - 6.9-11.7 HB3 ARG 124 - HB2 GLU 75 far 0 92 0 - 7.1-12.1 HB3 ARG 124 - HG3 PRO 118 far 0 64 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 2213 from aliabs.peaks (2.20, 2.13, 28.78 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 129 - HG3 PRO 118 poor 13 42 30 - 3.7-7.9 HB2 MET 46 - HG3 PRO 118 far 11 71 15 - 4.2-8.9 HB2 MET 113 - HG3 PRO 118 far 0 69 0 - 5.5-10.4 Violated in 0 structures by 0.00 A. Peak 2214 from aliabs.peaks (2.29, 2.13, 28.78 ppm; 3.01 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 129 - HG3 PRO 118 far 0 44 0 - 4.8-8.8 HG2 GLU 120 - HG3 PRO 118 far 0 74 0 - 5.5-10.5 HG2 GLU 131 - HG3 PRO 118 far 0 64 0 - 6.1-15.2 HB3 MET 113 - HG3 PRO 118 far 0 59 0 - 6.2-9.8 HG3 GLU 120 - HG3 PRO 118 far 0 76 0 - 6.7-10.1 HG2 GLU 120 - HB2 GLU 75 far 0 99 0 - 8.0-15.3 HG3 GLU 120 - HB2 GLU 75 far 0 100 0 - 8.3-14.1 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 8.3-12.1 HG3 GLU 81 - HB2 GLU 75 far 0 100 0 - 9.0-11.6 Violated in 2 structures by 0.00 A. Peak 2216 from aliabs.peaks (3.87, 1.98, 28.78 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 2.8-4.2 2114=92, 8645/2227=62...(20) HA MET 68 - HB3 GLU 75 far 0 99 0 - 6.7-9.9 HB2 SER 127 - HB3 GLU 75 far 0 78 0 - 9.8-15.1 Violated in 3 structures by 0.02 A. Peak 2217 from aliabs.peaks (8.40, 1.98, 28.78 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2218 from aliabs.peaks (3.98, 1.98, 28.78 ppm; 3.04 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 94 - HB3 GLU 75 far 0 76 0 - 7.5-11.5 HB3 SER 127 - HB3 GLU 75 far 0 92 0 - 8.1-14.4 HA LEU 69 - HB3 GLU 75 far 0 65 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2219 from aliabs.peaks (2.13, 1.98, 28.78 ppm; 2.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 73 - HB3 GLU 75 far 0 98 0 - 6.9-8.4 HG2 GLU 81 - HB3 GLU 75 far 0 76 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 2220 from aliabs.peaks (1.98, 1.98, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 2221 from aliabs.peaks (2.20, 1.98, 28.78 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2222 from aliabs.peaks (2.29, 1.98, 28.78 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 - HB3 GLU 75 far 0 99 0 - 6.6-15.8 HG3 GLU 120 - HB3 GLU 75 far 0 100 0 - 6.9-14.4 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 7.7-11.2 HG3 GLU 81 - HB3 GLU 75 far 0 100 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 2224 from aliabs.peaks (8.40, 2.20, 36.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.2-3.4 6797=100, 2231/1.8=97...(24) Violated in 0 structures by 0.00 A. Peak 2225 from aliabs.peaks (3.98, 2.20, 36.56 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.0-4.2 2205=74, 2232/1.8=69...(21) HA LEU 69 - HG2 GLU 75 far 0 65 0 - 7.0-8.3 HA3 GLY 94 - HG2 GLU 75 far 0 76 0 - 7.1-11.3 HA3 GLY 94 - HG2 GLU 28 far 0 28 0 - 7.4-16.9 HB3 SER 127 - HG2 GLU 75 far 0 92 0 - 9.1-13.6 Violated in 19 structures by 0.51 A. Peak 2226 from aliabs.peaks (2.13, 2.20, 36.56 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 73 - HG2 GLU 75 poor 20 98 20 - 5.2-7.3 HB3 GLN 25 - HG2 GLU 28 poor 7 21 35 - 2.3-9.8 HB3 LYS 36 - HG2 GLU 28 far 0 22 0 - 5.6-13.7 HG LEU 29 - HG2 GLU 28 far 0 24 0 - 6.0-9.4 HG2 GLU 81 - HG2 GLU 75 far 0 76 0 - 7.0-9.6 HG LEU 29 - HG2 GLU 75 far 0 65 0 - 9.3-15.9 HG2 PRO 33 - HG2 GLU 28 far 0 20 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 2227 from aliabs.peaks (1.98, 2.20, 36.56 ppm; 2.93 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.2-3.0 2221=97, 2222/1.8=66...(24) HB VAL 63 - HG2 GLU 28 far 4 25 15 - 3.4-13.1 QE MET 11 - HG2 GLU 28 far 0 35 0 - 4.6-21.6 HB ILE 56 - HG2 GLU 28 far 0 42 0 - 4.7-13.0 HB3 GLU 90 - HG2 GLU 75 far 0 68 0 - 5.1-10.7 HB3 PRO 98 - HG2 GLU 28 far 0 22 0 - 5.8-19.1 HB3 MET 11 - HG2 GLU 28 far 0 37 0 - 6.5-27.1 HB3 ARG 124 - HG2 GLU 75 far 0 92 0 - 7.9-11.3 HB2 LYS 34 - HG2 GLU 28 far 0 36 0 - 9.1-17.0 HB2 LYS 34 - HG2 GLU 75 far 0 90 0 - 9.2-22.3 QE MET 113 - HG2 GLU 75 far 0 68 0 - 9.7-15.7 Violated in 3 structures by 0.01 A. Peak 2228 from aliabs.peaks (2.20, 2.20, 36.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 33 33 - 100 Peak 2229 from aliabs.peaks (2.29, 2.20, 36.56 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 62 - HG2 GLU 28 far 0 22 0 - 4.9-16.5 HG3 GLN 62 - HG2 GLU 28 far 0 21 0 - 5.7-15.1 HG2 GLU 90 - HG2 GLU 75 far 0 90 0 - 6.3-11.0 HG3 GLU 120 - HG2 GLU 75 far 0 100 0 - 6.9-12.0 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 7.4-11.2 HG2 GLU 120 - HG2 GLU 75 far 0 99 0 - 7.6-13.3 Violated in 0 structures by 0.00 A. Peak 2231 from aliabs.peaks (8.40, 2.29, 36.56 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.3-3.4 6798=100, 2224/1.8=97...(26) H TYR 117 - HG2 GLU 120 far 9 86 10 - 4.4-11.7 H GLU 75 - HG2 GLU 120 far 4 86 5 - 5.5-12.5 H TYR 117 - HG3 GLU 120 lone 3 90 25 15 4.3-11.5 3.9/11114=14 H GLU 75 - HG3 GLU 120 far 0 91 0 - 6.0-11.1 H LEU 116 - HG3 GLU 120 far 0 56 0 - 6.2-12.3 H LEU 116 - HG2 GLU 120 far 0 52 0 - 7.4-12.4 H GLU 75 - HG2 GLU 90 far 0 39 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 2232 from aliabs.peaks (3.98, 2.29, 36.56 ppm; 3.11 A): 1 out of 25 assignments used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.2-4.2 2206=83, 2225/1.8=71...(21) HB3 SER 127 - HG2 GLU 120 far 4 74 5 - 4.6-10.3 HB3 SER 127 - HG2 GLU 131 far 0 58 0 - 4.7-7.2 HB3 SER 127 - HG3 GLU 120 far 0 79 0 - 5.0-11.3 HA3 GLY 94 - HG2 GLU 90 far 0 24 0 - 5.6-11.5 HA3 GLY 143 - HG3 GLU 142 far 0 58 0 - 5.6-7.5 HB2 SER 138 - HG3 GLU 142 far 0 63 0 - 5.7-8.9 HA MET 113 - HG3 GLU 120 far 0 75 0 - 6.0-10.3 HA3 GLY 94 - HG3 GLU 75 far 0 76 0 - 6.1-10.4 HA MET 113 - HG2 GLU 120 far 0 71 0 - 6.1-10.1 HB3 SER 138 - HG3 GLU 142 far 0 61 0 - 6.1-10.0 HB3 SER 103 - HG3 GLU 142 far 0 59 0 - 6.4-19.4 HA GLU 75 - HG2 GLU 120 far 0 86 0 - 6.7-14.2 HA GLU 75 - HG3 GLU 120 far 0 91 0 - 7.1-12.9 HA LEU 69 - HG3 GLU 75 far 0 65 0 - 7.2-8.8 HA PHE 106 - HG3 GLU 142 far 0 44 0 - 7.2-16.2 HA LEU 69 - HG3 GLU 120 far 0 54 0 - 7.4-13.0 HA LEU 69 - HG2 GLU 120 far 0 50 0 - 8.4-13.5 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.1-12.1 HB2 SER 138 - HG2 GLU 131 far 0 56 0 - 9.2-13.5 HB3 SER 138 - HG2 GLU 131 far 0 55 0 - 9.2-11.8 HB3 SER 127 - HG3 GLU 75 far 0 92 0 - 9.6-15.1 HA LYS 114 - HG2 GLU 120 far 0 67 0 - 9.6-14.8 HA MET 113 - HG2 GLU 131 far 0 55 0 - 9.8-13.2 HA LYS 114 - HG3 GLU 120 far 0 71 0 - 9.8-14.9 Violated in 20 structures by 0.73 A. Peak 2233 from aliabs.peaks (2.13, 2.29, 36.56 ppm; 3.00 A): 1 out of 27 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 73 - HG3 GLU 120 far 13 86 15 - 4.1-8.7 HB VAL 73 - HG2 GLU 120 far 0 82 0 - 4.8-9.7 HB VAL 73 - HG3 GLU 75 far 0 98 0 - 5.4-7.2 HG3 PRO 118 - HG2 GLU 120 far 0 74 0 - 5.5-10.5 HG3 PRO 118 - HG2 GLU 131 far 0 58 0 - 6.1-15.2 HG2 PRO 118 - HG2 GLU 120 far 0 61 0 - 6.2-10.7 HG3 PRO 118 - HG3 GLU 120 far 0 79 0 - 6.7-10.1 HB3 GLN 133 - HG2 GLU 131 far 0 59 0 - 6.7-9.0 HG2 PRO 118 - HG2 GLU 131 far 0 46 0 - 6.7-14.8 HG2 GLU 81 - HG3 GLU 75 far 0 76 0 - 6.9-9.4 HG2 PRO 118 - HG3 GLU 120 far 0 65 0 - 7.2-11.2 HB2 GLN 133 - HG2 GLU 131 far 0 60 0 - 7.3-9.2 HG2 GLU 81 - HG2 GLU 120 far 0 59 0 - 7.7-14.1 HB VAL 73 - HG2 GLU 90 far 0 36 0 - 7.8-11.8 HG2 GLU 81 - HG3 GLU 120 far 0 63 0 - 8.0-12.4 HB2 GLU 75 - HG2 GLU 120 far 0 86 0 - 8.0-15.3 HB2 GLU 75 - HG3 GLU 120 far 0 91 0 - 8.3-14.1 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.3-12.1 HG2 GLU 81 - HG2 GLU 90 far 0 24 0 - 8.5-11.4 HG LEU 29 - HG3 GLU 120 far 0 54 0 - 8.6-20.9 HG2 GLU 81 - HG2 GLU 131 far 0 45 0 - 9.2-12.3 HB2 GLN 133 - HG3 GLU 120 far 0 82 0 - 9.3-14.5 HB3 GLN 133 - HG3 GLU 120 far 0 80 0 - 9.5-14.8 HG LEU 29 - HG2 GLU 120 far 0 50 0 - 9.6-21.1 HB VAL 73 - HG2 GLU 131 far 0 65 0 - 9.8-15.2 HB2 GLN 133 - HG2 GLU 120 far 0 77 0 - 10.0-15.3 Violated in 2 structures by 0.00 A. Peak 2234 from aliabs.peaks (1.98, 2.29, 36.56 ppm; 3.30 A): 5 out of 18 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 74 74 100 100 2.2-2.9 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 35 79 90 50 2.6-5.8 9495/9494=19, 4854=15...(10) HB3 ARG 124 + HG2 GLU 120 OK 28 74 85 45 1.7-5.6 9495/9494=17...(9) HB3 GLU 90 + HG2 GLU 90 OK 21 21 100 100 2.4-3.0 3.0=100 QE MET 113 - HG3 GLU 120 far 6 56 10 - 3.1-10.4 QE MET 113 - HG2 GLU 120 far 3 52 5 - 3.9-10.0 HB3 GLU 90 - HG3 GLU 75 far 0 68 0 - 5.3-9.6 HB3 GLU 122 - HG2 GLU 120 far 0 50 0 - 5.6-8.7 HB3 GLU 122 - HG3 GLU 120 far 0 54 0 - 6.5-9.7 QE MET 113 - HG2 GLU 131 far 0 39 0 - 6.6-9.7 HB3 GLU 75 - HG2 GLU 120 far 0 86 0 - 6.6-15.8 HB3 GLU 75 - HG3 GLU 120 far 0 91 0 - 6.9-14.4 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 7.7-11.2 HB2 LYS 34 - HG2 GLU 120 far 0 73 0 - 7.7-23.2 HB2 LYS 34 - HG3 GLU 120 far 0 77 0 - 8.0-22.1 HB3 ARG 124 - HG3 GLU 75 far 0 92 0 - 8.4-11.6 QE MET 113 - HG3 GLU 75 far 0 68 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2235 from aliabs.peaks (2.20, 2.29, 36.56 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 129 - HG2 GLU 120 far 0 50 0 - 5.5-11.1 HG2 PRO 129 - HG3 GLU 120 far 0 54 0 - 6.2-11.7 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 6.3-11.0 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 6.8-9.6 HG2 GLU 75 - HG3 GLU 120 far 0 91 0 - 6.9-12.0 HB2 MET 113 - HG3 GLU 120 far 0 84 0 - 7.4-11.6 HG2 PRO 129 - HG2 GLU 131 far 0 38 0 - 7.5-10.2 HG2 GLU 75 - HG2 GLU 120 far 0 86 0 - 7.6-13.3 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 7.6-11.3 HB2 MET 113 - HG2 GLU 131 far 0 63 0 - 8.6-13.3 HB2 MET 46 - HG3 GLU 120 far 0 86 0 - 9.5-13.7 HB2 MET 46 - HG2 GLU 120 far 0 82 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2236 from aliabs.peaks (2.29, 2.29, 36.56 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 91 91 - 100 HG2 GLU 120 + HG2 GLU 120 OK 84 84 - 100 HG3 GLU 142 + HG3 GLU 142 OK 64 64 - 100 HG2 GLU 131 + HG2 GLU 131 OK 58 58 - 100 HG2 GLU 90 + HG2 GLU 90 OK 31 31 - 100 Peak 2238 from aliabs.peaks (6.82, 4.16, 54.47 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 76 + HA LYS 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2239 from aliabs.peaks (4.16, 4.16, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 76 + HA LYS 76 OK 100 100 - 100 Peak 2240 from aliabs.peaks (1.48, 4.16, 54.47 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 126 - HA LYS 76 far 0 95 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 2241 from aliabs.peaks (1.86, 4.16, 54.47 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 85 - HA LYS 76 far 0 99 0 - 6.7-9.1 HB3 LEU 126 - HA LYS 76 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2242 from aliabs.peaks (1.17, 4.16, 54.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.8-4.0 2274=100, 1.8/2285=77...(26) HB2 LEU 72 - HA LYS 76 far 0 90 0 - 6.6-8.6 QD1 LEU 69 - HA LYS 76 far 0 93 0 - 8.9-12.2 Violated in 1 structures by 0.01 A. Peak 2243 from aliabs.peaks (1.53, 4.16, 54.47 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-4.2 2285=78, 1.8/2242=69...(26) HD2 LYS 76 + HA LYS 76 OK 68 97 70 100 2.3-5.2 2296=95, 1.8/2245=71...(30) HG3 LYS 85 - HA LYS 76 far 0 100 0 - 6.6-9.8 HG2 LYS 93 - HA LYS 76 far 0 99 0 - 9.0-15.5 HB3 LEU 79 - HA LYS 76 far 0 90 0 - 10.0-11.8 Violated in 8 structures by 0.19 A. Peak 2244 from aliabs.peaks (1.54, 4.16, 54.47 ppm; 3.44 A): 2 out of 7 assignments used, quality = 0.99: HG3 LYS 76 + HA LYS 76 OK 97 97 100 100 3.0-4.2 2285=73, 1.8/2242=69...(25) * HD2 LYS 76 + HA LYS 76 OK 70 100 70 100 2.3-5.2 2296=100, 1.8/2245=71...(30) HD2 LYS 85 - HA LYS 76 far 4 78 5 - 4.6-8.6 HG3 LYS 85 - HA LYS 76 far 0 92 0 - 6.6-9.8 HB2 LEU 126 - HA LYS 76 far 0 73 0 - 7.6-11.6 HG2 LYS 93 - HA LYS 76 far 0 100 0 - 9.0-15.5 HB3 LEU 79 - HA LYS 76 far 0 100 0 - 10.0-11.8 Violated in 8 structures by 0.19 A. Peak 2245 from aliabs.peaks (1.36, 4.16, 54.47 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.4-5.0 2307=100, 1.8/2296=81...(28) HG2 LYS 85 - HA LYS 76 far 0 71 0 - 5.9-10.9 Violated in 19 structures by 0.51 A. Peak 2246 from aliabs.peaks (2.75, 4.16, 54.47 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-5.3 3.0/2296=94, 3.0/2245=91...(29) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 4.3-6.3 3.0/2296=94, 3.0/2245=91...(29) Violated in 1 structures by 0.00 A. Peak 2247 from aliabs.peaks (2.76, 4.16, 54.47 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 4.3-6.3 3.0/2296=94, 3.0/2245=91...(29) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.3-5.3 3.0/2296=94, 3.0/2245=91...(29) Violated in 1 structures by 0.00 A. Peak 2248 from aliabs.peaks (7.36, 4.16, 54.47 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 77 + HA LYS 76 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from aliabs.peaks (3.20, 1.48, 31.66 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 73 + HB2 LYS 76 OK 100 100 100 100 4.4-5.0 2164=100, 6802/6812=91...(27) Violated in 0 structures by 0.00 A. Peak 2251 from aliabs.peaks (4.16, 1.48, 31.66 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-2.9 2.9=100 HA LEU 126 - HB2 LYS 76 far 0 99 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2252 from aliabs.peaks (1.48, 1.48, 31.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HB2 LYS 76 OK 100 100 - 100 Peak 2253 from aliabs.peaks (1.86, 1.48, 31.66 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 + HB2 LYS 76 OK 76 99 85 91 4.6-6.9 8657/8655=20...(27) HB3 LEU 126 - HB2 LYS 76 far 0 100 0 - 7.8-10.5 HB2 LYS 93 - HB2 LYS 76 far 0 90 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2254 from aliabs.peaks (1.17, 1.48, 31.66 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 90 0 - 6.4-8.1 QD1 LEU 69 - HB2 LYS 76 far 0 93 0 - 8.0-11.1 QG2 THR 92 - HB2 LYS 76 far 0 99 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2255 from aliabs.peaks (1.53, 1.48, 31.66 ppm; 3.94 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.4-2.9 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.2-3.7 3.5=100 HG3 LYS 85 + HB2 LYS 76 OK 45 100 50 91 4.7-8.1 3.0/2253=22, 2618/1.8=21...(49) HG2 LYS 93 - HB2 LYS 76 far 0 99 0 - 9.3-14.5 HB3 LEU 79 - HB2 LYS 76 far 0 90 0 - 9.3-10.8 QB ALA 135 - HB2 LYS 76 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2256 from aliabs.peaks (1.54, 1.48, 31.66 ppm; 3.94 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.7 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.4-2.9 3.0=100 HD2 LYS 85 + HB2 LYS 76 OK 46 78 65 91 3.1-7.2 3.6/2253=19, 3.0/2257=12...(56) HG3 LYS 85 + HB2 LYS 76 OK 41 92 50 90 4.7-8.1 3.0/2253=22, 2618/1.8=18...(49) HB2 LEU 126 - HB2 LYS 76 far 0 73 0 - 8.4-11.6 HG2 LYS 93 - HB2 LYS 76 far 0 100 0 - 9.3-14.5 HB3 LEU 79 - HB2 LYS 76 far 0 100 0 - 9.3-10.8 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2257 from aliabs.peaks (1.36, 1.48, 31.66 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 HG2 LYS 85 + HB2 LYS 76 OK 34 71 50 96 3.9-9.0 3.0/2253=29, ~2618=19...(62) Violated in 0 structures by 0.00 A. Peak 2258 from aliabs.peaks (2.75, 1.48, 31.66 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.7-4.0 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.5-4.1 5.1=100 Violated in 0 structures by 0.00 A. Peak 2259 from aliabs.peaks (2.76, 1.48, 31.66 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.5-4.1 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 1.7-4.0 5.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from aliabs.peaks (3.20, 1.86, 31.66 ppm; 6.80 A): 5 out of 14 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.3-5.4 2164/1.8=100...(26) HA VAL 73 + HB3 LYS 85 OK 75 91 90 92 6.9-8.4 8804/11054=45...(11) HG3 MET 46 + HB3 LYS 48 OK 34 57 95 63 5.8-8.7 8197/4.3=24, 1074/3.8=18...(8) HA LEU 39 + HB2 LYS 36 OK 29 48 60 100 6.8-8.7 ~6253=73, ~658=68...(14) HG3 MET 46 + HB2 LYS 48 OK 20 75 55 50 6.9-9.6 8197/4.3=24, 1074/3.8=18...(4) HB3 TYR 117 - HB3 LYS 48 far 8 56 15 - 7.8-13.6 HB3 TYR 117 - HB2 LYS 48 far 4 73 5 - 7.8-13.9 HD2 ARG 55 - HB2 LYS 36 far 0 48 0 - 8.5-20.2 HD3 ARG 55 - HB2 LYS 36 far 0 48 0 - 8.8-19.9 HA VAL 73 - HB2 LYS 93 far 0 51 0 - 9.0-12.3 HD3 ARG 140 - HB3 LYS 48 far 0 54 0 - 9.1-21.0 HD3 ARG 124 - HB3 LYS 76 far 0 78 0 - 9.3-14.3 HD3 ARG 140 - HB2 LYS 48 far 0 71 0 - 9.4-21.6 HD2 ARG 140 - HB3 LYS 48 far 0 54 0 - 9.6-21.1 Violated in 0 structures by 0.00 A. Peak 2263 from aliabs.peaks (4.16, 1.86, 31.66 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 SER 44 - HB3 LYS 48 far 3 66 5 - 5.3-7.9 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 6.3-7.6 HA LEU 64 - HB2 LYS 93 far 0 32 0 - 6.5-12.0 HB3 SER 44 - HB2 LYS 48 far 0 85 0 - 6.5-9.4 HB2 SER 44 - HB2 LYS 48 far 0 84 0 - 6.7-9.2 HA LYS 76 - HB3 LYS 85 far 0 91 0 - 6.7-9.1 HA PHE 38 - HB2 LYS 36 far 0 42 0 - 7.7-9.0 HA LEU 126 - HB3 LYS 76 far 0 99 0 - 8.9-13.0 HA LEU 64 - HB2 LYS 36 far 0 31 0 - 9.5-18.1 HB2 SER 44 - HB2 LYS 36 far 0 48 0 - 9.6-16.3 HB3 SER 44 - HB2 LYS 36 far 0 48 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 2264 from aliabs.peaks (1.48, 1.86, 31.66 ppm; 3.03 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 76 - HB3 LYS 85 far 0 91 0 - 4.6-6.9 HG3 LYS 86 - HB3 LYS 85 far 0 83 0 - 5.0-7.4 HB3 LEU 29 - HB2 LYS 36 far 0 46 0 - 6.2-14.3 HG13 ILE 101 - HB2 LYS 93 far 0 40 0 - 6.4-14.8 HB3 LEU 66 - HB2 LYS 36 far 0 45 0 - 7.4-12.0 HB3 LEU 29 - HB2 LYS 93 far 0 49 0 - 8.1-14.2 HG LEU 126 - HB3 LYS 76 far 0 95 0 - 8.5-12.9 HB2 LYS 76 - HB2 LYS 93 far 0 51 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2265 from aliabs.peaks (1.86, 1.86, 31.66 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 76 + HB3 LYS 76 OK 100 100 - 100 HB3 LYS 85 + HB3 LYS 85 OK 88 88 - 100 HB2 LYS 48 + HB2 LYS 48 OK 80 80 - 100 HB3 LYS 48 + HB3 LYS 48 OK 54 54 - 100 HB2 LYS 93 + HB2 LYS 93 OK 41 41 - 100 HB2 LYS 36 + HB2 LYS 36 OK 39 39 - 100 Peak 2266 from aliabs.peaks (1.17, 1.86, 31.66 ppm; 4.19 A): 1 out of 17 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 14 90 15 - 5.1-8.0 QG2 THR 92 - HB2 LYS 93 far 2 49 5 - 5.2-6.9 HG12 ILE 56 - HB2 LYS 36 far 2 33 5 - 5.1-14.9 HG2 LYS 76 - HB3 LYS 85 far 0 91 0 - 6.4-8.2 HB2 LEU 72 - HB2 LYS 93 far 0 41 0 - 6.6-9.2 QG2 THR 18 - HB2 LYS 36 far 0 37 0 - 6.9-25.9 QD1 LEU 69 - HB3 LYS 76 far 0 93 0 - 7.0-10.6 HG2 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.8-12.4 QD1 LEU 69 - HB2 LYS 93 far 0 43 0 - 7.8-10.9 QG2 THR 92 - HB3 LYS 76 far 0 99 0 - 8.3-10.3 QG2 THR 92 - HB3 LYS 85 far 0 87 0 - 8.4-11.2 QG2 THR 18 - HB2 LYS 93 far 0 39 0 - 8.4-21.9 HB3 LEU 108 - HB2 LYS 93 far 0 28 0 - 8.5-12.1 QD1 LEU 69 - HB3 LYS 85 far 0 80 0 - 9.2-12.3 HB3 LEU 108 - HB3 LYS 85 far 0 56 0 - 9.6-15.0 HB3 LEU 108 - HB3 LYS 76 far 0 68 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 2267 from aliabs.peaks (1.53, 1.86, 31.66 ppm; 3.95 A): 5 out of 23 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 97 97 100 100 3.5-4.2 3.5=100 HG3 LYS 85 + HB3 LYS 85 OK 90 90 100 100 2.2-2.9 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 49 49 100 100 2.2-2.5 2.9=100 HG3 LYS 85 + HB3 LYS 76 OK 38 100 45 86 4.1-9.6 2618=26, 10049/8891=15...(21) HG3 LYS 76 - HB3 LYS 85 far 0 91 0 - 5.5-7.6 HD2 LYS 76 - HB3 LYS 85 far 0 84 0 - 5.6-8.4 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 6.8-9.2 HG2 LYS 34 - HB2 LYS 36 far 0 27 0 - 6.8-10.7 HB2 LEU 29 - HB2 LYS 36 far 0 48 0 - 7.3-14.2 HB2 LEU 29 - HB2 LYS 93 far 0 51 0 - 7.4-14.0 HG3 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.7-11.7 HG2 LYS 93 - HB3 LYS 76 far 0 99 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 90 0 - 8.0-11.5 HG2 ARG 55 - HB2 LYS 36 far 0 27 0 - 8.4-20.2 HG2 ARG 109 - HB3 LYS 85 far 0 49 0 - 8.5-13.0 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 8.6-12.6 HD2 LYS 76 - HB2 LYS 93 far 0 46 0 - 8.6-13.2 HB2 GLU 122 - HB3 LYS 48 far 0 66 0 - 9.5-12.6 HG3 ARG 55 - HB2 LYS 36 far 0 29 0 - 9.7-21.4 HG3 PRO 57 - HB2 LYS 36 far 0 41 0 - 9.8-18.2 HB2 GLU 122 - HB2 LYS 48 far 0 84 0 - 9.9-13.7 HB3 LEU 79 - HB3 LYS 85 far 0 77 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2268 from aliabs.peaks (1.54, 1.86, 31.66 ppm; 3.99 A): 7 out of 27 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 97 97 100 100 2.2-2.7 3.0=100 HG3 LYS 85 + HB3 LYS 85 OK 79 79 100 100 2.2-2.9 3.0=100 HD2 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.6-4.2 3.6=100 HG2 LYS 93 + HB2 LYS 93 OK 51 51 100 100 2.2-2.5 2.9=100 HG3 LYS 85 + HB3 LYS 76 OK 35 92 45 84 4.1-9.6 2618=23, ~2253=15...(21) HD2 LYS 85 + HB3 LYS 76 OK 33 78 55 76 2.4-8.7 3.0/2618=16, 2256/1.8=12...(20) HG3 LYS 76 - HB3 LYS 85 far 0 84 0 - 5.5-7.6 HD2 LYS 76 - HB3 LYS 85 far 0 91 0 - 5.6-8.4 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 6.8-9.2 HB2 LEU 126 - HB3 LYS 76 far 0 73 0 - 7.3-12.3 HB2 LEU 29 - HB2 LYS 36 far 0 45 0 - 7.3-14.2 HB2 LEU 29 - HB2 LYS 93 far 0 47 0 - 7.4-14.0 HG3 LYS 76 - HB2 LYS 93 far 0 46 0 - 7.7-11.7 HG2 LYS 93 - HB3 LYS 76 far 0 100 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 100 0 - 8.0-11.5 HG2 ARG 145 - HB3 LYS 85 far 0 65 0 - 8.2-27.4 HG2 ARG 55 - HB2 LYS 36 far 0 40 0 - 8.4-20.2 HG3 ARG 145 - HB3 LYS 85 far 0 65 0 - 8.5-27.5 HG2 ARG 109 - HB3 LYS 85 far 0 74 0 - 8.5-13.0 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 8.6-12.6 HD2 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.6-13.2 HB2 GLU 122 - HB3 LYS 48 far 0 56 0 - 9.5-12.6 HG3 ARG 55 - HB2 LYS 36 far 0 42 0 - 9.7-21.4 HG3 PRO 57 - HB2 LYS 36 far 0 28 0 - 9.8-18.2 HB2 GLU 122 - HB2 LYS 48 far 0 73 0 - 9.9-13.7 HB3 LEU 79 - HB3 LYS 85 far 0 89 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2269 from aliabs.peaks (1.36, 1.86, 31.66 ppm; 4.95 A): 6 out of 11 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 ARG 49 + HB2 LYS 48 OK 74 84 95 92 5.2-6.7 6465/4.3=73...(16) HG2 LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.2-3.0 3.0=100 HB3 ARG 49 + HB3 LYS 48 OK 56 66 95 90 5.2-6.7 6465/4.3=73...(11) HG2 LYS 85 + HB3 LYS 76 OK 45 71 70 90 3.7-10.6 1.8/2618=26, ~2253=23...(20) HD3 LYS 76 + HB3 LYS 85 OK 25 91 30 92 5.3-9.3 3.5/2253=30...(26) HB3 LEU 39 - HB2 LYS 36 far 2 39 5 - 5.2-7.7 QB ALA 60 - HB2 LYS 93 far 2 35 5 - 6.4-12.4 HD3 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.9-13.5 HB2 LEU 69 - HB2 LYS 93 far 0 32 0 - 8.4-13.2 HB2 ARG 109 - HB3 LYS 85 far 0 49 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2270 from aliabs.peaks (2.75, 1.86, 31.66 ppm; 6.80 A): 7 out of 19 assignments used, quality = 1.00: * HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.3-5.1 5.1=100 HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.1-5.1 5.1=100 HE3 LYS 76 + HB3 LYS 85 OK 88 89 100 99 3.6-8.1 8864/3.0=38, 5.1/2253=36...(31) HE2 LYS 76 + HB3 LYS 85 OK 85 91 95 99 3.6-8.4 8864/3.0=38, 5.1/2253=36...(29) HB3 ASP 40 + HB2 LYS 36 OK 43 48 100 89 3.9-7.7 11185/4.5=42, ~6272=30...(13) HB2 PHE 38 + HB2 LYS 36 OK 23 45 55 93 7.3-9.8 ~11207=68, ~6236=51...(7) HB2 ASN 96 + HB2 LYS 93 OK 23 45 50 100 6.5-9.4 ~11615=81, ~9085=80...(6) HB2 ASP 41 - HB2 LYS 36 poor 12 39 30 - 6.4-11.0 HB3 TYR 119 - HB3 LYS 48 far 6 40 15 - 7.7-12.4 HE2 LYS 76 - HB2 LYS 93 far 3 51 5 - 8.2-12.6 HB3 TYR 119 - HB2 LYS 48 far 0 54 0 - 8.8-14.0 HB3 ASP 16 - HB2 LYS 36 far 0 42 0 - 8.9-26.4 HE3 LYS 76 - HB2 LYS 93 far 0 50 0 - 8.9-13.2 HB3 PHE 43 - HB3 LYS 48 far 0 61 0 - 9.0-11.0 HB2 ASN 96 - HB2 LYS 36 far 0 43 0 - 9.1-22.0 HB3 TYR 70 - HB2 LYS 36 far 0 24 0 - 9.6-16.3 HB3 PHE 43 - HB2 LYS 36 far 0 44 0 - 9.6-14.0 HB3 PHE 43 - HB2 LYS 48 far 0 79 0 - 9.7-11.9 HE2 LYS 114 - HB2 LYS 48 far 0 83 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2271 from aliabs.peaks (2.76, 1.86, 31.66 ppm; 6.80 A): 6 out of 18 assignments used, quality = 1.00: * HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.1-5.1 5.1=100 HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.3-5.1 5.1=100 HE3 LYS 76 + HB3 LYS 85 OK 90 91 100 99 3.6-8.1 8864/3.0=37, 5.1/2253=36...(31) HE2 LYS 76 + HB3 LYS 85 OK 84 89 95 99 3.6-8.4 8864/3.0=38, 5.1/2253=36...(29) HB3 ASP 40 + HB2 LYS 36 OK 41 46 100 89 3.9-7.7 11185/4.5=41, ~6272=30...(13) HB2 PHE 38 + HB2 LYS 36 OK 24 48 55 93 7.3-9.8 ~11207=68, ~6236=51...(7) HB2 ASN 96 - HB2 LYS 93 poor 20 40 50 100 6.5-9.4 ~11615=81, ~9085=80...(6) HB2 ASP 41 - HB2 LYS 36 poor 13 44 30 - 6.4-11.0 HB3 TYR 119 - HB3 LYS 48 far 7 48 15 - 7.7-12.4 HE2 LYS 76 - HB2 LYS 93 far 3 50 5 - 8.2-12.6 HB3 TYR 119 - HB2 LYS 48 far 0 64 0 - 8.8-14.0 HB3 ASP 16 - HB2 LYS 36 far 0 37 0 - 8.9-26.4 HE3 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.9-13.2 HB3 PHE 43 - HB3 LYS 48 far 0 54 0 - 9.0-11.0 HB2 ASN 96 - HB2 LYS 36 far 0 38 0 - 9.1-22.0 HB3 PHE 43 - HB2 LYS 36 far 0 39 0 - 9.6-14.0 HB3 PHE 43 - HB2 LYS 48 far 0 71 0 - 9.7-11.9 HE2 LYS 114 - HB2 LYS 48 far 0 85 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2274 from aliabs.peaks (4.16, 1.17, 24.61 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.8-4.0 2242=100, 2285/1.8=78...(26) HA LEU 126 - HG2 LYS 76 far 0 99 0 - 7.0-11.9 Violated in 1 structures by 0.00 A. Peak 2275 from aliabs.peaks (1.48, 1.17, 24.61 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 126 - HG2 LYS 76 far 0 95 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2276 from aliabs.peaks (1.86, 1.17, 24.61 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 126 - HG2 LYS 76 far 0 100 0 - 6.1-9.8 HB3 LYS 85 - HG2 LYS 76 far 0 99 0 - 6.4-8.2 HB2 LYS 93 - HG2 LYS 76 far 0 90 0 - 7.8-12.4 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2277 from aliabs.peaks (1.17, 1.17, 24.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 76 + HG2 LYS 76 OK 100 100 - 100 Peak 2278 from aliabs.peaks (1.53, 1.17, 24.61 ppm; 2.92 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 + HG2 LYS 76 OK 96 97 100 100 2.2-3.0 3.0=95, 2296/2242=32...(34) HG3 LYS 85 - HG2 LYS 76 far 0 100 0 - 6.3-9.0 HB3 LEU 79 - HG2 LYS 76 far 0 90 0 - 6.8-10.5 HG2 LYS 93 - HG2 LYS 76 far 0 99 0 - 7.4-14.4 QB ALA 135 - HG2 LYS 76 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2279 from aliabs.peaks (1.54, 1.17, 24.61 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HG2 LYS 76 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 LYS 85 - HG2 LYS 76 far 0 78 0 - 4.9-8.9 HG3 LYS 85 - HG2 LYS 76 far 0 92 0 - 6.3-9.0 HB3 LEU 79 - HG2 LYS 76 far 0 100 0 - 6.8-10.5 HB2 LEU 126 - HG2 LYS 76 far 0 73 0 - 7.0-10.6 HG2 LYS 93 - HG2 LYS 76 far 0 100 0 - 7.4-14.4 QB ALA 135 - HG2 LYS 76 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2280 from aliabs.peaks (1.36, 1.17, 24.61 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HG2 LYS 85 - HG2 LYS 76 far 0 71 0 - 5.8-10.1 HB2 LEU 69 - HG2 LYS 76 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2281 from aliabs.peaks (2.75, 1.17, 24.61 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.2-4.1 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-4.2 3.9=100 HB3 TYR 70 - HG2 LYS 76 far 0 63 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2282 from aliabs.peaks (2.76, 1.17, 24.61 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-4.2 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.2-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 2285 from aliabs.peaks (4.16, 1.53, 24.61 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.0-4.2 2242/1.8=79, 4.1=78...(26) HA LEU 64 - HG2 LYS 93 far 0 70 0 - 7.0-13.0 HA LEU 126 - HG3 LYS 76 far 0 99 0 - 8.6-12.5 HA LYS 76 - HG2 LYS 93 far 0 97 0 - 9.0-15.5 Violated in 19 structures by 0.29 A. Peak 2286 from aliabs.peaks (1.48, 1.53, 24.61 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.4-2.9 3.0=100 HG13 ILE 101 - HG2 LYS 93 far 0 83 0 - 7.4-16.7 HB3 LEU 29 - HG2 LYS 93 far 0 94 0 - 7.8-15.2 HG LEU 126 - HG3 LYS 76 far 0 95 0 - 9.1-11.9 HB2 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2287 from aliabs.peaks (1.86, 1.53, 24.61 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 85 85 100 100 2.2-2.5 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 99 0 - 5.5-7.6 HB3 LEU 126 - HG3 LYS 76 far 0 100 0 - 7.5-10.4 HB2 LYS 93 - HG3 LYS 76 far 0 90 0 - 7.7-11.7 HB3 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.8-15.2 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.2-11.1 HB3 GLU 28 - HG2 LYS 93 far 0 97 0 - 8.4-20.6 Violated in 0 structures by 0.00 A. Peak 2288 from aliabs.peaks (1.17, 1.53, 24.61 ppm; 3.24 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 72 + HG3 LYS 76 OK 24 90 40 67 4.1-6.1 8537/8661=18, ~2106=12...(15) QD1 LEU 69 - HG3 LYS 76 far 0 93 0 - 6.1-9.0 QG2 THR 92 - HG2 LYS 93 far 0 94 0 - 6.3-7.8 HB2 LEU 72 - HG2 LYS 93 far 0 85 0 - 6.5-11.1 QG2 THR 92 - HG3 LYS 76 far 0 99 0 - 7.2-8.5 HG2 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.4-14.4 HB3 LEU 108 - HG3 LYS 76 far 0 68 0 - 8.2-12.5 QD1 LEU 69 - HG2 LYS 93 far 0 88 0 - 8.5-11.9 QG2 THR 18 - HG2 LYS 93 far 0 81 0 - 9.2-21.0 HB3 LEU 108 - HG2 LYS 93 far 0 63 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2289 from aliabs.peaks (1.53, 1.53, 24.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 76 + HG3 LYS 76 OK 100 100 - 100 HG2 LYS 93 + HG2 LYS 93 OK 95 95 - 100 Peak 2290 from aliabs.peaks (1.54, 1.53, 24.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 76 + HG3 LYS 76 OK 97 97 - 100 HG2 LYS 93 + HG2 LYS 93 OK 96 96 - 100 Reference assignment not found: HD2 LYS 76 - HG3 LYS 76 Peak 2291 from aliabs.peaks (1.36, 1.53, 24.61 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 - HG3 LYS 76 far 4 71 5 - 4.7-9.7 HD3 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.1-15.9 QB ALA 60 - HG2 LYS 93 far 0 75 0 - 7.3-13.9 HB2 LEU 69 - HG2 LYS 93 far 0 70 0 - 8.5-13.7 HB2 ARG 109 - HG3 LYS 76 far 0 60 0 - 9.4-12.1 HB2 LEU 69 - HG3 LYS 76 far 0 76 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2292 from aliabs.peaks (2.75, 1.53, 24.61 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-3.9 3.9=100 HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.0-3.5 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 90 0 - 7.1-10.7 HE2 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.2-13.9 HE3 LYS 76 - HG2 LYS 93 far 0 96 0 - 7.2-14.4 HB3 TYR 70 - HG3 LYS 76 far 0 63 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2293 from aliabs.peaks (2.76, 1.53, 24.61 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.0-3.5 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-3.9 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 83 0 - 7.1-10.7 HE2 LYS 76 - HG2 LYS 93 far 0 96 0 - 7.2-13.9 HE3 LYS 76 - HG2 LYS 93 far 0 97 0 - 7.2-14.4 Violated in 0 structures by 0.00 A. Peak 2296 from aliabs.peaks (4.16, 1.54, 27.63 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.65: * HA LYS 76 + HD2 LYS 76 OK 65 100 65 100 2.3-5.2 2245/1.8=69, 2242/3.0=50...(30) HA LEU 126 - HD2 LYS 76 far 0 99 0 - 6.9-14.0 HA3 GLY 125 - HD2 LYS 76 far 0 100 0 - 9.4-16.7 HA GLU 120 - HD2 LYS 76 far 0 99 0 - 10.0-15.8 Violated in 10 structures by 0.64 A. Peak 2297 from aliabs.peaks (1.48, 1.54, 27.63 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.7 3.5=100 HG LEU 126 - HD2 LYS 76 far 0 95 0 - 6.6-12.7 HG3 LYS 86 - HD2 LYS 76 far 0 96 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2298 from aliabs.peaks (1.86, 1.54, 27.63 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 LEU 126 - HD2 LYS 76 far 5 100 5 - 5.3-11.8 HB3 LYS 85 - HD2 LYS 76 far 0 99 0 - 5.6-8.4 HG LEU 69 - HD2 LYS 76 far 0 100 0 - 8.2-12.5 HB2 LYS 93 - HD2 LYS 76 far 0 90 0 - 8.6-13.2 Violated in 8 structures by 0.06 A. Peak 2299 from aliabs.peaks (1.17, 1.54, 27.63 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 72 - HD2 LYS 76 far 9 90 10 - 3.8-8.0 QD1 LEU 69 - HD2 LYS 76 far 0 93 0 - 6.5-10.4 QG2 THR 92 - HD2 LYS 76 far 0 99 0 - 7.8-9.8 HB3 LEU 108 - HD2 LYS 76 far 0 68 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 2300 from aliabs.peaks (1.53, 1.54, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 LYS 76 + HD2 LYS 76 OK 97 97 - 100 Reference assignment not found: HG3 LYS 76 - HD2 LYS 76 Peak 2301 from aliabs.peaks (1.54, 1.54, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 76 + HD2 LYS 76 OK 100 100 - 100 Peak 2302 from aliabs.peaks (1.36, 1.54, 27.63 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 85 - HD2 LYS 76 far 0 71 0 - 4.6-9.2 HB2 ARG 109 - HD2 LYS 76 far 0 60 0 - 9.0-15.1 HB2 LEU 69 - HD2 LYS 76 far 0 76 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2303 from aliabs.peaks (2.75, 1.54, 27.63 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 113 - HD2 LYS 76 far 0 99 0 - 9.2-16.6 HB3 TYR 70 - HD2 LYS 76 far 0 63 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 2304 from aliabs.peaks (2.76, 1.54, 27.63 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 113 - HD2 LYS 76 far 0 95 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 2307 from aliabs.peaks (4.16, 1.36, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-5.0 2245=100, 2296/1.8=80...(28) HA LEU 126 - HD3 LYS 76 far 0 99 0 - 7.3-14.2 HA3 GLY 125 - HD3 LYS 76 far 0 100 0 - 9.7-16.2 Violated in 19 structures by 0.52 A. Peak 2308 from aliabs.peaks (1.48, 1.36, 27.63 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.8 3.5=100 HG LEU 126 - HD3 LYS 76 far 0 95 0 - 6.9-12.1 HG3 LYS 86 - HD3 LYS 76 far 0 96 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2309 from aliabs.peaks (1.86, 1.36, 27.63 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 5 99 5 - 5.3-9.3 HB3 LEU 126 - HD3 LYS 76 far 0 100 0 - 6.0-12.1 HB2 LYS 93 - HD3 LYS 76 far 0 90 0 - 7.9-13.5 HG LEU 69 - HD3 LYS 76 far 0 100 0 - 9.0-12.5 Violated in 12 structures by 0.18 A. Peak 2310 from aliabs.peaks (1.17, 1.36, 27.63 ppm; 3.30 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LEU 72 + HD3 LYS 76 OK 30 90 55 60 3.3-8.7 8979/8666=22...(13) QD1 LEU 69 - HD3 LYS 76 far 0 93 0 - 6.4-10.6 QG2 THR 92 - HD3 LYS 76 far 0 99 0 - 6.8-10.9 HB3 LEU 108 - HD3 LYS 76 far 0 68 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 2311 from aliabs.peaks (1.53, 1.36, 27.63 ppm; 2.93 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=96, 2285/2245=30...(22) HD2 LYS 76 + HD3 LYS 76 OK 97 97 100 100 1.8-1.8 1.8=100 HG3 LYS 85 - HD3 LYS 76 far 0 100 0 - 4.7-9.3 HB3 LEU 79 - HD3 LYS 76 far 0 90 0 - 6.8-12.1 HG2 LYS 93 - HD3 LYS 76 far 0 99 0 - 7.1-15.9 QB ALA 135 - HD3 LYS 76 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 2312 from aliabs.peaks (1.54, 1.36, 27.63 ppm; 2.61 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 76 + HD3 LYS 76 OK 91 97 100 94 2.3-3.0 3.0=68, 2285/2245=21...(21) HD2 LYS 85 - HD3 LYS 76 far 0 78 0 - 4.5-8.9 HG3 LYS 85 - HD3 LYS 76 far 0 92 0 - 4.7-9.3 HB3 LEU 79 - HD3 LYS 76 far 0 100 0 - 6.8-12.1 HB2 LEU 126 - HD3 LYS 76 far 0 73 0 - 6.8-11.9 HG2 LYS 93 - HD3 LYS 76 far 0 100 0 - 7.1-15.9 QB ALA 135 - HD3 LYS 76 far 0 99 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 2313 from aliabs.peaks (1.36, 1.36, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 76 + HD3 LYS 76 OK 100 100 - 100 Peak 2314 from aliabs.peaks (2.75, 1.36, 27.63 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TYR 70 - HD3 LYS 76 far 0 63 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2315 from aliabs.peaks (2.76, 1.36, 27.63 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2318 from aliabs.peaks (4.16, 2.75, 41.80 ppm; 5.12 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.3-5.3 2296/3.0=96, 2245/3.0=93...(29) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 4.3-6.3 2296/3.0=96, 2245/3.0=93...(29) HB2 SER 44 + HB2 ASP 41 OK 67 72 95 98 4.6-7.0 895/3.0=42, ~896=32...(18) HA PHE 38 + HB2 ASP 41 OK 58 64 100 89 3.4-5.1 795/3.8=64, 797/1.8=32...(8) HB3 SER 44 - HB2 ASP 41 poor 18 73 25 - 5.5-8.0 HA LEU 126 - HE3 LYS 76 far 0 97 0 - 8.5-14.3 HA GLU 120 - HE2 LYS 114 far 0 94 0 - 8.5-16.2 HA LEU 126 - HE2 LYS 76 far 0 99 0 - 9.1-15.2 HA GLU 120 - HB2 ASP 41 far 0 70 0 - 9.2-13.1 HA LEU 64 - HE2 LYS 114 far 0 70 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 2319 from aliabs.peaks (1.48, 2.75, 41.80 ppm; 4.03 A): 4 out of 12 assignments used, quality = 1.00: * HB2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 1.7-4.0 5.1=50, ~2296=31...(43) HB2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.5-4.1 5.1=50, ~2296=31...(44) HD3 LYS 114 + HE2 LYS 114 OK 85 85 100 100 2.4-3.0 3.0=100 HB3 LYS 114 + HE2 LYS 114 OK 72 72 100 100 2.0-4.2 2.9/3784=69, 3.0/3738=61...(36) HB3 LYS 123 - HB2 ASP 41 far 0 44 0 - 5.8-11.4 HG LEU 126 - HE3 LYS 76 far 0 92 0 - 6.5-12.8 HB3 LEU 66 - HE2 LYS 114 far 0 94 0 - 6.6-14.6 HG LEU 126 - HE2 LYS 76 far 0 95 0 - 7.7-13.7 HG3 LYS 86 - HE3 LYS 76 far 0 93 0 - 7.9-11.4 QB ALA 134 - HE2 LYS 114 far 0 94 0 - 8.4-14.6 HG3 LYS 86 - HE2 LYS 76 far 0 96 0 - 8.6-12.0 HB3 LEU 66 - HB2 ASP 41 far 0 69 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2320 from aliabs.peaks (1.86, 2.75, 41.80 ppm; 4.64 A): 4 out of 15 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.3-5.1 5.1=77, ~2296=43...(57) HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.1-5.1 5.1=77, ~2296=43...(56) HB3 LYS 85 + HE2 LYS 76 OK 74 99 85 88 3.6-8.4 2253/5.1=19...(29) HB3 LYS 85 + HE3 LYS 76 OK 69 97 80 88 3.6-8.1 2253/5.1=19...(31) HG LEU 69 - HE2 LYS 114 far 10 97 10 - 5.6-12.6 HB3 LEU 126 - HE3 LYS 76 far 0 99 0 - 6.3-12.2 HB2 LYS 36 - HB2 ASP 41 far 0 60 0 - 6.4-11.0 HB2 ARG 144 - HE2 LYS 114 far 0 89 0 - 7.1-19.9 HB3 LEU 126 - HE2 LYS 76 far 0 100 0 - 7.2-13.0 HB2 LYS 93 - HE2 LYS 76 far 0 90 0 - 8.2-12.6 HB3 ARG 141 - HE2 LYS 114 far 0 55 0 - 8.3-18.2 HG LEU 69 - HE3 LYS 76 far 0 99 0 - 8.5-11.4 HB2 LYS 93 - HE3 LYS 76 far 0 87 0 - 8.9-13.2 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 9.9-12.5 HB2 LYS 48 - HE2 LYS 114 far 0 93 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2321 from aliabs.peaks (1.17, 2.75, 41.80 ppm; 4.07 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.2-4.1 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-4.2 3.9=100 HB2 LEU 72 - HE3 LYS 76 poor 18 87 30 68 4.2-8.5 3.1/8544=23...(9) HB2 LEU 72 - HE2 LYS 76 far 14 90 15 - 4.6-8.5 QD1 LEU 69 - HE2 LYS 114 far 0 88 0 - 5.8-11.6 QD1 LEU 69 - HE3 LYS 76 far 0 91 0 - 6.2-9.4 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 6.3-9.4 QG2 THR 92 - HE2 LYS 76 far 0 99 0 - 7.0-9.3 HG LEU 64 - HE2 LYS 114 far 0 85 0 - 7.0-13.6 HB3 LEU 108 - HE3 LYS 76 far 0 65 0 - 7.1-12.9 QD1 LEU 69 - HE2 LYS 76 far 0 93 0 - 7.6-10.3 HB3 LEU 108 - HE2 LYS 114 far 0 63 0 - 8.1-13.2 HB3 LEU 108 - HE2 LYS 76 far 0 68 0 - 8.3-12.7 HG12 ILE 56 - HE2 LYS 114 far 0 75 0 - 8.4-16.4 Violated in 0 structures by 0.00 A. Peak 2322 from aliabs.peaks (1.53, 2.75, 41.80 ppm; 3.81 A): 6 out of 22 assignments used, quality = 1.00: * HG3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.3-3.9 3.9=91, 2312/3.0=39...(20) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 100 2.0-3.5 3.9=91, 2312/3.0=39...(22) HD2 LYS 76 + HE2 LYS 76 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 94 94 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HE3 LYS 76 OK 34 98 45 77 2.5-7.4 8864/1.8=13...(28) HG3 LYS 85 + HE2 LYS 76 OK 23 100 30 76 3.4-7.6 8864/1.8=13...(26) HG2 ARG 109 - HE2 LYS 114 far 0 55 0 - 5.5-12.4 QB ALA 135 - HE2 LYS 114 far 0 96 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 55 0 - 6.2-12.1 HB3 LEU 79 - HE3 LYS 76 far 0 87 0 - 6.3-12.1 QB ALA 135 - HE3 LYS 76 far 0 98 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 97 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 68 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 72 0 - 7.5-14.9 HB3 LEU 79 - HE2 LYS 76 far 0 90 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 100 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 63 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 85 0 - 8.8-13.9 HG2 ARG 109 - HE3 LYS 76 far 0 57 0 - 9.0-13.6 HG2 LYS 34 - HB2 ASP 41 far 0 42 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2323 from aliabs.peaks (1.54, 2.75, 41.80 ppm; 3.76 A): 6 out of 26 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 96 97 100 99 2.3-3.9 3.9=88, 2312/3.0=38...(20) HG3 LYS 76 + HE3 LYS 76 OK 94 94 100 99 2.0-3.5 3.9=88, 2312/3.0=38...(21) HG3 LYS 85 + HE3 LYS 76 OK 26 89 40 74 2.5-7.4 8864/1.8=11...(28) HG3 LYS 85 + HE2 LYS 76 OK 20 92 30 73 3.4-7.6 8864/1.8=11...(26) HD2 LYS 85 - HE2 LYS 76 poor 20 78 25 - 4.1-6.8 HD2 LYS 85 - HE3 LYS 76 poor 15 75 35 58 3.8-7.7 3.0/8864=8, ~8864=8...(19) HG2 ARG 109 - HE2 LYS 114 far 0 81 0 - 5.5-12.4 QB ALA 135 - HE2 LYS 114 far 0 96 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 65 0 - 6.2-12.6 HB3 LEU 79 - HE3 LYS 76 far 0 98 0 - 6.3-12.1 HB2 LEU 126 - HE3 LYS 76 far 0 70 0 - 7.0-12.1 QB ALA 135 - HE3 LYS 76 far 0 98 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 98 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 89 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 62 0 - 7.5-14.9 HB2 LEU 126 - HE2 LYS 76 far 0 73 0 - 7.7-12.7 HG3 ARG 145 - HE2 LYS 114 far 0 72 0 - 7.8-22.4 HG2 ARG 145 - HE2 LYS 114 far 0 72 0 - 7.9-23.1 HB3 LEU 79 - HE2 LYS 76 far 0 100 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 99 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 86 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 96 0 - 8.8-13.9 HG2 ARG 109 - HE3 LYS 76 far 0 84 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 2324 from aliabs.peaks (1.36, 2.75, 41.80 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HE2 LYS 76 poor 15 71 30 69 2.9-8.9 1.8/8864=11, ~8864=8...(27) HG2 LYS 85 - HE3 LYS 76 poor 14 68 20 - 2.5-8.6 HG LEU 132 - HE2 LYS 114 far 0 83 0 - 5.2-11.4 HB3 ARG 49 - HE2 LYS 114 far 0 96 0 - 5.9-10.4 HB2 ARG 109 - HE2 LYS 114 far 0 55 0 - 6.9-11.3 HB2 LEU 69 - HE2 LYS 114 far 0 70 0 - 7.3-14.5 HB3 LEU 39 - HB2 ASP 41 far 0 60 0 - 7.5-9.7 HB2 ARG 109 - HE3 LYS 76 far 0 57 0 - 8.4-13.0 HB2 ARG 109 - HE2 LYS 76 far 0 60 0 - 9.2-13.9 HB2 LEU 69 - HE3 LYS 76 far 0 73 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2325 from aliabs.peaks (2.75, 2.75, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 98 98 - 100 HE2 LYS 114 + HE2 LYS 114 OK 95 95 - 100 HB2 ASP 41 + HB2 ASP 41 OK 60 60 - 100 Peak 2326 from aliabs.peaks (2.76, 2.75, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + HE2 LYS 76 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 97 97 - 100 HB2 ASP 41 + HB2 ASP 41 OK 67 67 - 100 Reference assignment not found: HE3 LYS 76 - HE2 LYS 76 Peak 2329 from aliabs.peaks (4.16, 2.76, 41.80 ppm; 4.78 A): 4 out of 10 assignments used, quality = 1.00: HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.3-5.3 2296/3.0=91, 2245/3.0=88...(29) * HA LYS 76 + HE3 LYS 76 OK 95 100 95 100 4.3-6.3 2296/3.0=91, 2245/3.0=88...(29) HB2 SER 44 + HB2 ASP 41 OK 72 88 85 96 4.6-7.0 896/3.0=39, ~896=28...(18) HA PHE 38 + HB2 ASP 41 OK 69 80 100 86 3.4-5.1 795/3.8=58, 797/1.8=29...(8) HB3 SER 44 - HB2 ASP 41 far 13 89 15 - 5.5-8.0 HA LEU 126 - HE3 LYS 76 far 0 99 0 - 8.5-14.3 HA GLU 120 - HE2 LYS 114 far 0 98 0 - 8.5-16.2 HA LEU 126 - HE2 LYS 76 far 0 97 0 - 9.1-15.2 HA GLU 120 - HB2 ASP 41 far 0 86 0 - 9.2-13.1 HA LEU 64 - HE2 LYS 114 far 0 75 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 2330 from aliabs.peaks (1.48, 2.76, 41.80 ppm; 4.10 A): 4 out of 12 assignments used, quality = 1.00: * HB2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.5-4.1 5.1=53, ~2296=32...(44) HB2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 1.7-4.0 5.1=53, ~2296=32...(43) HD3 LYS 114 + HE2 LYS 114 OK 90 90 100 100 2.4-3.0 3.0=100 HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 2.0-4.2 2.9/3784=72, 3.0/3738=63...(36) HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 5.8-11.4 HG LEU 126 - HE3 LYS 76 far 0 95 0 - 6.5-12.8 HB3 LEU 66 - HE2 LYS 114 far 0 98 0 - 6.6-14.6 HG LEU 126 - HE2 LYS 76 far 0 92 0 - 7.7-13.7 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 7.9-11.4 QB ALA 134 - HE2 LYS 114 far 0 98 0 - 8.4-14.6 HG3 LYS 86 - HE2 LYS 76 far 0 93 0 - 8.6-12.0 HB3 LEU 66 - HB2 ASP 41 far 0 85 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2331 from aliabs.peaks (1.86, 2.76, 41.80 ppm; 4.62 A): 4 out of 15 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.1-5.1 5.1=76, ~2296=43...(56) HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.3-5.1 5.1=76, ~2296=43...(55) HB3 LYS 85 + HE2 LYS 76 OK 73 97 85 88 3.6-8.4 2253/5.1=19...(29) HB3 LYS 85 + HE3 LYS 76 OK 70 99 80 88 3.6-8.1 2253/5.1=19...(31) HG LEU 69 - HE2 LYS 114 far 10 100 10 - 5.6-12.6 HB3 LEU 126 - HE3 LYS 76 far 0 100 0 - 6.3-12.2 HB2 LYS 36 - HB2 ASP 41 far 0 76 0 - 6.4-11.0 HB2 ARG 144 - HE2 LYS 114 far 0 94 0 - 7.1-19.9 HB3 LEU 126 - HE2 LYS 76 far 0 99 0 - 7.2-13.0 HB2 LYS 93 - HE2 LYS 76 far 0 87 0 - 8.2-12.6 HB3 ARG 141 - HE2 LYS 114 far 0 60 0 - 8.3-18.2 HG LEU 69 - HE3 LYS 76 far 0 100 0 - 8.5-11.4 HB2 LYS 93 - HE3 LYS 76 far 0 90 0 - 8.9-13.2 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 9.9-12.5 HB2 LYS 48 - HE2 LYS 114 far 0 97 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2332 from aliabs.peaks (1.17, 2.76, 41.80 ppm; 3.87 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-4.2 3.9=96, 2278/3.0=40...(36) HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.2-4.1 3.9=96, 2278/3.0=40...(36) HB2 LEU 72 - HE3 LYS 76 poor 17 90 30 64 4.2-8.5 3.1/8544=19...(9) HB2 LEU 72 - HE2 LYS 76 far 13 87 15 - 4.6-8.5 QD1 LEU 69 - HE2 LYS 114 far 0 93 0 - 5.8-11.6 QD1 LEU 69 - HE3 LYS 76 far 0 93 0 - 6.2-9.4 QG2 THR 92 - HE3 LYS 76 far 0 99 0 - 6.3-9.4 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 7.0-9.3 HG LEU 64 - HE2 LYS 114 far 0 90 0 - 7.0-13.6 HB3 LEU 108 - HE3 LYS 76 far 0 68 0 - 7.1-12.9 QD1 LEU 69 - HE2 LYS 76 far 0 91 0 - 7.6-10.3 HB3 LEU 108 - HE2 LYS 114 far 0 68 0 - 8.1-13.2 HB3 LEU 108 - HE2 LYS 76 far 0 65 0 - 8.3-12.7 HG12 ILE 56 - HE2 LYS 114 far 0 80 0 - 8.4-16.4 Violated in 0 structures by 0.00 A. Peak 2333 from aliabs.peaks (1.53, 2.76, 41.80 ppm; 3.67 A): 6 out of 22 assignments used, quality = 1.00: * HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 2.0-3.5 3.9=81, 2312/3.0=37...(22) HG3 LYS 76 + HE2 LYS 76 OK 98 99 100 99 2.3-3.9 3.9=81, 2312/3.0=37...(20) HD2 LYS 76 + HE3 LYS 76 OK 97 97 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 94 94 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HE3 LYS 76 OK 26 100 35 73 2.5-7.4 8864/1.8=12...(27) HG3 LYS 85 + HE2 LYS 76 OK 21 98 30 72 3.4-7.6 8864/1.8=11...(25) HG2 ARG 109 - HE2 LYS 114 far 0 60 0 - 5.5-12.4 QB ALA 135 - HE2 LYS 114 far 0 99 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 70 0 - 6.2-12.1 HB3 LEU 79 - HE3 LYS 76 far 0 90 0 - 6.3-12.1 QB ALA 135 - HE3 LYS 76 far 0 100 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 97 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 99 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 73 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 88 0 - 7.5-14.9 HB3 LEU 79 - HE2 LYS 76 far 0 87 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 98 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 68 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 90 0 - 8.8-13.9 HG2 ARG 109 - HE3 LYS 76 far 0 60 0 - 9.0-13.6 HG2 LYS 34 - HB2 ASP 41 far 0 55 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2334 from aliabs.peaks (1.54, 2.76, 41.80 ppm; 3.63 A): 4 out of 26 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 95 97 100 99 2.0-3.5 3.9=78, 2312/3.0=36...(21) HG3 LYS 76 + HE2 LYS 76 OK 93 94 100 99 2.3-3.9 3.9=78, 2312/3.0=36...(20) HG3 LYS 85 - HE3 LYS 76 poor 19 92 30 69 2.5-7.4 8864/1.8=10...(25) HD2 LYS 85 - HE2 LYS 76 poor 19 75 25 - 4.1-6.8 HG3 LYS 85 - HE2 LYS 76 poor 18 89 30 68 3.4-7.6 8864/1.8=10...(23) HD2 LYS 85 - HE3 LYS 76 poor 13 78 30 54 3.8-7.7 3.0/8864=8, 3.6/2331=7...(19) HG2 ARG 109 - HE2 LYS 114 far 0 86 0 - 5.5-12.4 QB ALA 135 - HE2 LYS 114 far 0 99 0 - 5.6-13.1 HG3 PRO 57 - HE2 LYS 114 far 0 70 0 - 6.2-12.6 HB3 LEU 79 - HE3 LYS 76 far 0 100 0 - 6.3-12.1 HB2 LEU 126 - HE3 LYS 76 far 0 73 0 - 7.0-12.1 QB ALA 135 - HE3 LYS 76 far 0 99 0 - 7.1-11.8 HG2 LYS 93 - HE2 LYS 76 far 0 98 0 - 7.2-13.9 HG2 LYS 93 - HE3 LYS 76 far 0 100 0 - 7.2-14.4 HG3 ARG 55 - HE2 LYS 114 far 0 94 0 - 7.4-18.7 HB2 GLU 122 - HB2 ASP 41 far 0 77 0 - 7.5-14.9 HB2 LEU 126 - HE2 LYS 76 far 0 70 0 - 7.7-12.7 HG3 ARG 145 - HE2 LYS 114 far 0 78 0 - 7.8-22.4 HG2 ARG 145 - HE2 LYS 114 far 0 78 0 - 7.9-23.1 HB3 LEU 79 - HE2 LYS 76 far 0 98 0 - 8.0-13.0 QB ALA 135 - HE2 LYS 76 far 0 98 0 - 8.2-12.8 HG2 ARG 55 - HE2 LYS 114 far 0 91 0 - 8.2-19.5 HB3 LEU 79 - HE2 LYS 114 far 0 99 0 - 8.8-13.9 HG2 ARG 109 - HE3 LYS 76 far 0 87 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 2335 from aliabs.peaks (1.36, 2.76, 41.80 ppm; 3.41 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 LYS 85 - HE2 LYS 76 poor 17 68 25 - 2.9-8.9 HG2 LYS 85 - HE3 LYS 76 poor 14 71 20 - 2.5-8.6 HG LEU 132 - HE2 LYS 114 far 0 88 0 - 5.2-11.4 HB3 ARG 49 - HE2 LYS 114 far 0 100 0 - 5.9-10.4 HB2 ARG 109 - HE2 LYS 114 far 0 60 0 - 6.9-11.3 HB2 LEU 69 - HE2 LYS 114 far 0 75 0 - 7.3-14.5 HB3 LEU 39 - HB2 ASP 41 far 0 76 0 - 7.5-9.7 HB2 ARG 109 - HE3 LYS 76 far 0 60 0 - 8.4-13.0 HB2 ARG 109 - HE2 LYS 76 far 0 57 0 - 9.2-13.9 HB2 LEU 69 - HE3 LYS 76 far 0 76 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2336 from aliabs.peaks (2.75, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 99 99 - 100 HE2 LYS 114 + HE2 LYS 114 OK 99 99 - 100 HB2 ASP 41 + HB2 ASP 41 OK 76 76 - 100 Reference assignment not found: HE2 LYS 76 - HE3 LYS 76 Peak 2337 from aliabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 98 98 - 100 HB2 ASP 41 + HB2 ASP 41 OK 83 83 - 100 Peak 2340 from aliabs.peaks (3.52, 3.52, 44.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA2 GLY 77 OK 100 100 - 100 Peak 2341 from aliabs.peaks (4.37, 3.52, 44.28 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2344 from aliabs.peaks (3.52, 4.37, 44.28 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 77 + HA3 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2345 from aliabs.peaks (4.37, 4.37, 44.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA3 GLY 77 OK 100 100 - 100 Peak 2348 from aliabs.peaks (3.08, 3.08, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA2 GLY 78 OK 100 100 - 100 Peak 2349 from aliabs.peaks (4.28, 3.08, 43.05 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 78 + HA2 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 118 - HA2 GLY 78 far 0 89 0 - 7.3-11.8 Violated in 0 structures by 0.00 A. Peak 2351 from aliabs.peaks (8.34, 4.28, 43.05 ppm; 6.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 78 + HA3 GLY 78 OK 100 100 100 100 2.3-3.0 3.0=100 H VAL 71 - HA3 GLY 78 far 4 83 5 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2352 from aliabs.peaks (3.08, 4.28, 43.05 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 78 + HA3 GLY 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2353 from aliabs.peaks (4.28, 4.28, 43.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 78 + HA3 GLY 78 OK 100 100 - 100 Peak 2356 from aliabs.peaks (3.14, 3.14, 58.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 2357 from aliabs.peaks (1.59, 3.14, 58.71 ppm; 4.96 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 + HA LEU 79 OK 52 65 80 99 3.5-8.3 ~10350=41, 3.1/2360=37...(38) HB2 LEU 87 - HA LEU 79 far 0 71 0 - 6.7-10.8 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 7.1-10.2 HG3 ARG 109 - HA LEU 79 far 0 89 0 - 7.1-10.8 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 7.2-10.6 HG3 ARG 124 - HA LEU 79 far 0 96 0 - 7.5-11.6 HG LEU 108 - HA LEU 79 far 0 96 0 - 7.9-10.9 HB2 LEU 66 - HA LEU 79 far 0 93 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2358 from aliabs.peaks (1.55, 3.14, 58.71 ppm; 5.21 A): 5 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 126 + HA LEU 79 OK 80 85 95 100 3.5-8.3 ~10350=45, 3.1/2360=40...(40) HG3 LYS 76 + HA LEU 79 OK 50 90 70 78 5.4-7.4 11717/10006=55...(5) HD2 LYS 76 + HA LEU 79 OK 32 100 45 72 4.2-9.3 8664/10006=65...(5) QB ALA 135 + HA LEU 79 OK 32 97 35 96 5.9-7.8 9646/4.8=56...(14) HG2 ARG 109 - HA LEU 79 far 5 95 5 - 6.5-11.6 HG3 LYS 85 - HA LEU 79 far 0 83 0 - 6.9-9.1 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 7.1-10.2 HG3 ARG 109 - HA LEU 79 far 0 60 0 - 7.1-10.8 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 2359 from aliabs.peaks (1.31, 3.14, 58.71 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.0-3.9 3.7=100 HG12 ILE 83 + HA LEU 79 OK 51 95 55 98 3.9-7.0 2401/4.0=37...(18) HG LEU 87 - HA LEU 79 far 0 100 0 - 6.7-10.3 HG2 LYS 85 - HA LEU 79 far 0 68 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 2360 from aliabs.peaks (0.64, 3.14, 58.71 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.2-4.0 3.8=100 QD1 LEU 126 + HA LEU 79 OK 91 97 95 100 2.1-6.0 10249/8715=54...(35) QD2 LEU 64 - HA LEU 79 far 0 89 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2361 from aliabs.peaks (0.80, 3.14, 58.71 ppm; 3.46 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 79 + HA LEU 79 OK 97 100 100 97 1.6-3.1 4.0=64, 9941/8794=29...(22) QG2 VAL 73 + HA LEU 79 OK 65 68 100 95 2.4-4.1 2.1/8715=67, ~8713=29...(16) QG2 THR 74 + HA LEU 79 OK 51 100 70 73 2.5-6.6 9948/8715=21...(15) QD2 LEU 126 - HA LEU 79 far 5 99 5 - 4.6-8.4 QD1 ILE 136 - HA LEU 79 far 0 76 0 - 5.7-8.1 QG1 VAL 80 - HA LEU 79 far 0 99 0 - 6.1-6.2 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 6.3-11.7 QD2 LEU 72 - HA LEU 79 far 0 99 0 - 6.7-9.4 QD1 LEU 72 - HA LEU 79 far 0 60 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 2364 from aliabs.peaks (1.39, 3.14, 58.71 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.99: * HB VAL 82 + HA LEU 79 OK 99 100 100 99 2.8-4.3 2.1/10006=75...(19) HG LEU 132 - HA LEU 79 far 0 93 0 - 6.7-8.3 HB2 ARG 109 - HA LEU 79 far 0 100 0 - 6.8-10.2 HG LEU 116 - HA LEU 79 far 0 96 0 - 8.3-11.2 HB2 LEU 69 - HA LEU 79 far 0 99 0 - 8.4-10.3 Violated in 2 structures by 0.01 A. Peak 2366 from aliabs.peaks (3.14, 1.59, 41.06 ppm; 6.10 A): 4 out of 7 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 80 + HB2 LEU 79 OK 99 99 100 100 4.6-5.6 8744/3.0=48, 2408/3.1=45...(33) HB2 TYR 70 + HB2 LEU 79 OK 87 99 95 93 4.2-8.4 ~8480=26, 2390/3.1=22...(18) HB3 ASN 96 + HB2 LEU 97 OK 46 49 95 99 3.9-7.8 7152/4.0=70, ~11427=53...(14) HD2 ARG 109 - HB2 LEU 79 far 3 65 5 - 7.5-11.4 HB2 TRP 17 - HB2 LEU 97 far 0 53 0 - 7.6-22.0 HB3 PHE 106 - HB2 LEU 97 far 0 60 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 2367 from aliabs.peaks (1.59, 1.59, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 HB2 LEU 97 + HB2 LEU 97 OK 69 69 - 100 Peak 2368 from aliabs.peaks (1.55, 1.59, 41.06 ppm; 4.60 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 + HB2 LEU 79 OK 76 85 90 100 2.0-7.9 3.1/2370=31, 6848/3.6=27...(44) HD2 LYS 76 - HB2 LEU 79 far 0 100 0 - 6.2-11.4 HB2 LEU 29 - HB2 LEU 97 far 0 63 0 - 6.4-17.6 QB ALA 135 - HB2 LEU 79 far 0 97 0 - 6.5-8.2 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 6.8-12.6 HG3 LYS 76 - HB2 LEU 79 far 0 90 0 - 7.6-9.3 HG2 LYS 93 - HB2 LEU 97 far 0 70 0 - 7.7-12.1 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 7.9-11.7 HB2 GLU 122 - HB2 LEU 79 far 0 83 0 - 9.0-13.3 HG3 LYS 85 - HB2 LEU 79 far 0 83 0 - 9.3-11.4 HD2 LYS 85 - HB2 LEU 79 far 0 89 0 - 9.3-12.3 HD3 LYS 85 - HB2 LEU 79 far 0 71 0 - 9.4-12.9 HG3 LYS 76 - HB2 LEU 97 far 0 61 0 - 9.7-15.5 HG3 ARG 109 - HB2 LEU 97 far 0 38 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 2369 from aliabs.peaks (1.31, 1.59, 41.06 ppm; 6.06 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 83 + HB2 LEU 79 OK 71 95 75 100 5.4-7.9 ~8736=57, 2401/3.1=46...(28) QB ALA 104 + HB2 LEU 97 OK 64 64 100 100 1.4-6.7 10129/10130=54...(31) HG3 LYS 24 - HB2 LEU 97 lone 1 74 30 2 4.5-16.7 HG LEU 87 - HB2 LEU 79 far 0 100 0 - 9.1-12.9 HG LEU 87 - HB2 LEU 97 far 0 74 0 - 9.1-17.0 HG2 LYS 85 - HB2 LEU 79 far 0 68 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2370 from aliabs.peaks (0.64, 1.59, 41.06 ppm; 3.91 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 126 + HB2 LEU 79 OK 86 97 90 99 1.6-5.6 10350/3.6=40...(49) QD2 LEU 64 + HB2 LEU 97 OK 21 60 35 100 4.4-8.7 2.1/3200=25, ~3207=22...(69) QD1 ILE 56 - HB2 LEU 97 far 0 67 0 - 6.1-11.6 QD2 LEU 64 - HB2 LEU 79 far 0 89 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2371 from aliabs.peaks (0.80, 1.59, 41.06 ppm; 3.78 A): 5 out of 15 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 126 + HB2 LEU 79 OK 78 99 80 99 3.7-7.6 2.1/2370=28, 3.1/2368=19...(53) QG2 VAL 73 + HB2 LEU 79 OK 57 68 85 98 3.6-5.7 ~8715=34, ~8715=33...(24) QG2 THR 74 + HB2 LEU 79 OK 53 100 75 71 2.0-6.3 6851/3.6=18, 2361/3.0=15...(17) QD2 LEU 95 + HB2 LEU 97 OK 25 74 35 96 2.8-8.1 11419/4.0=31, ~10096=22...(37) QD1 ILE 136 - HB2 LEU 79 far 0 76 0 - 5.4-7.5 QG1 VAL 80 - HB2 LEU 79 far 0 99 0 - 5.5-6.6 QD2 LEU 72 - HB2 LEU 97 far 0 71 0 - 6.4-11.7 QD2 LEU 72 - HB2 LEU 79 far 0 99 0 - 6.7-10.8 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 6.7-11.5 QD1 LEU 72 - HB2 LEU 79 far 0 60 0 - 7.3-10.7 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 7.5-12.1 QD1 LEU 72 - HB2 LEU 97 far 0 38 0 - 8.2-11.7 QD1 LEU 79 - HB2 LEU 97 far 0 74 0 - 9.3-14.2 HG LEU 42 - HB2 LEU 79 far 0 65 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2374 from aliabs.peaks (3.14, 1.55, 41.06 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 99 99 100 100 3.8-5.5 8744/3.0=52, ~6860=50...(36) HB2 TYR 70 + HB3 LEU 79 OK 85 99 90 95 3.7-10.1 ~8480=31, 2366/1.8=25...(17) HA LEU 79 + HB2 LEU 126 OK 46 48 95 100 3.5-8.3 ~10350=73, 2360/3.1=48...(39) HA VAL 80 + HB2 LEU 126 OK 27 45 80 74 6.4-11.3 ~6860=26, 4.8/2358=26...(8) HB2 TYR 70 - HB2 LEU 126 poor 19 45 55 76 5.6-11.2 ~8761=32, ~8761=27...(13) HD2 ARG 109 - HB3 LEU 79 far 7 65 10 - 7.2-11.4 HD2 ARG 109 - HB2 LEU 126 far 0 25 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 2375 from aliabs.peaks (1.59, 1.55, 41.06 ppm; 4.16 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 + HB3 LEU 79 OK 45 65 70 97 2.6-8.1 3.1/2378=20, 6847/3.6=19...(37) HB2 LEU 79 + HB2 LEU 126 OK 38 48 80 99 2.0-7.9 2370/3.1=26, 3.6/6848=22...(44) HG3 ARG 124 - HB2 LEU 126 poor 15 42 35 - 5.3-8.3 HG3 ARG 124 - HB3 LEU 79 far 0 96 0 - 6.3-11.1 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 8.1-12.2 HG LEU 108 - HB3 LEU 79 far 0 96 0 - 8.7-13.3 HB2 LEU 87 - HB3 LEU 79 far 0 71 0 - 8.8-13.4 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 8.8-13.0 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 9.0-13.5 HB2 LEU 66 - HB3 LEU 79 far 0 93 0 - 9.0-13.6 HD2 LYS 85 - HB3 LEU 79 far 0 60 0 - 9.1-12.4 HD3 LYS 85 - HB3 LEU 79 far 0 81 0 - 9.4-12.9 HB2 LEU 87 - HB2 LEU 126 far 0 28 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 2376 from aliabs.peaks (1.55, 1.55, 41.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 35 35 - 100 Peak 2377 from aliabs.peaks (1.31, 1.55, 41.06 ppm; 5.38 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 83 + HB3 LEU 79 OK 47 95 50 100 5.0-7.6 ~8736=45, 2401/3.1=45...(30) HG LEU 79 + HB2 LEU 126 OK 31 48 65 100 4.2-10.4 2386/3.1=37, 3.0/2368=36...(43) HG12 ILE 83 - HB2 LEU 126 far 0 41 0 - 8.4-14.2 HG2 LYS 85 - HB3 LEU 79 far 0 68 0 - 9.2-12.6 HG2 LYS 85 - HB2 LEU 126 far 0 26 0 - 9.4-13.8 HG LEU 87 - HB3 LEU 79 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2378 from aliabs.peaks (0.64, 1.55, 41.06 ppm; 4.19 A): 4 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 126 + HB3 LEU 79 OK 87 97 90 100 1.6-6.2 10350/3.6=46...(49) QD1 LEU 126 + HB2 LEU 126 OK 43 43 100 100 2.1-3.1 3.1=100 QD2 LEU 79 + HB2 LEU 126 OK 28 48 60 97 4.0-8.6 2392=33, 4295/3.0=24...(38) QD2 LEU 64 - HB3 LEU 79 far 0 89 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 2379 from aliabs.peaks (0.80, 1.55, 41.06 ppm; 3.93 A): 7 out of 19 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 80 + HB3 LEU 79 OK 62 99 65 97 4.9-6.6 2419/4.1=41, 8760/3.0=30...(32) QD2 LEU 126 + HB3 LEU 79 OK 59 99 60 99 4.1-8.0 2.1/2378=22, ~2370=20...(54) QG2 THR 74 + HB2 LEU 126 OK 48 48 100 100 2.7-5.1 4309/1.8=41, 4311/3.1=37...(39) QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 2.5-3.2 3.1=100 QG2 THR 74 + HB3 LEU 79 OK 42 100 55 77 2.6-7.0 6851/3.6=19, 2361/3.0=16...(19) QG2 VAL 73 + HB3 LEU 79 OK 34 68 50 98 2.7-6.3 ~8715=38, ~8715=36...(24) QD1 ILE 136 - HB3 LEU 79 poor 15 76 20 - 4.5-6.9 QD1 LEU 79 - HB2 LEU 126 poor 10 48 20 - 4.5-8.8 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 5.9-9.3 QG1 VAL 80 - HB2 LEU 126 far 0 45 0 - 6.3-10.3 QD2 LEU 95 - HB3 LEU 79 far 0 100 0 - 6.7-13.3 QD2 LEU 72 - HB3 LEU 79 far 0 99 0 - 7.5-11.8 QD1 LEU 72 - HB2 LEU 126 far 0 23 0 - 7.8-11.7 QD1 ILE 136 - HB2 LEU 126 far 0 30 0 - 8.2-12.6 QD1 LEU 72 - HB3 LEU 79 far 0 60 0 - 8.7-11.5 QD2 LEU 72 - HB2 LEU 126 far 0 45 0 - 9.0-11.8 QD2 LEU 95 - HB2 LEU 126 far 0 48 0 - 9.6-14.9 HG LEU 42 - HB3 LEU 79 far 0 65 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2382 from aliabs.peaks (3.14, 1.31, 26.38 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.9 3.7=100 HA VAL 80 + HG LEU 79 OK 99 99 100 100 3.1-5.0 ~6860=57, 8744=52...(36) HB2 TYR 70 + HG LEU 79 OK 79 99 85 95 5.9-10.7 ~8480=36, ~8725=25...(14) HA LEU 79 + HG LEU 87 OK 39 89 45 97 6.7-10.3 10006/11566=92...(5) HD2 ARG 109 + HG LEU 79 OK 33 65 65 78 5.1-9.8 ~9275=30, ~9275=29...(11) HA VAL 80 - HG LEU 87 far 0 86 0 - 8.6-11.4 HD2 ARG 145 - HG LEU 79 far 0 73 0 - 8.8-25.8 HD3 ARG 145 - HG LEU 87 far 0 62 0 - 8.8-30.7 HD2 ARG 145 - HG LEU 87 far 0 59 0 - 9.1-29.7 Violated in 0 structures by 0.00 A. Peak 2383 from aliabs.peaks (1.59, 1.31, 26.38 ppm; 5.57 A): 5 out of 17 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG LEU 87 OK 59 66 90 100 2.0-7.2 ~10040=42, ~10048=41...(43) HB2 LEU 87 + HG LEU 87 OK 57 57 100 100 2.3-3.0 3.0=100 HB2 LEU 126 + HG LEU 79 OK 46 65 70 100 4.2-10.4 3.1/2386=38, ~4295=27...(41) HD2 LYS 85 + HG LEU 87 OK 43 48 90 100 3.1-7.5 ~10040=42, ~10048=41...(43) HG3 ARG 109 - HG LEU 79 far 9 89 10 - 5.7-10.7 HG LEU 108 - HG LEU 87 far 0 82 0 - 7.2-11.6 HG3 ARG 124 - HG LEU 79 far 0 96 0 - 8.1-13.4 HG LEU 108 - HG LEU 79 far 0 96 0 - 8.5-12.6 HG3 ARG 109 - HG LEU 87 far 0 74 0 - 8.6-13.6 HB2 LEU 79 - HG LEU 87 far 0 89 0 - 9.1-12.9 HB2 LEU 97 - HG LEU 87 far 0 84 0 - 9.1-17.0 HB2 LEU 87 - HG LEU 79 far 0 71 0 - 9.2-14.0 HD2 LYS 85 - HG LEU 79 far 0 60 0 - 9.3-12.6 HD3 LYS 85 - HG LEU 79 far 0 81 0 - 9.9-13.3 HG3 ARG 49 - HG LEU 79 far 0 85 0 - 9.9-15.0 HG3 ARG 145 - HG LEU 79 far 0 60 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2384 from aliabs.peaks (1.55, 1.31, 26.38 ppm; 5.24 A): 8 out of 22 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 76 + HG LEU 87 OK 88 88 100 100 2.6-6.4 8664/11566=66...(28) QB ALA 135 + HG LEU 79 OK 87 97 95 94 4.2-7.2 10317/2542=41...(17) HG3 LYS 76 + HG LEU 87 OK 76 76 100 100 1.8-6.2 11717/11566=55...(39) HG3 LYS 85 + HG LEU 87 OK 68 68 100 100 2.2-6.5 ~10040=48, ~10048=47...(61) HD2 LYS 85 + HG LEU 87 OK 66 74 90 100 3.1-7.5 ~10040=38, ~10048=37...(44) HB2 LEU 126 + HG LEU 79 OK 55 85 65 100 4.2-10.4 3.1/2386=36, 2368/3.0=35...(43) HD3 LYS 85 + HG LEU 87 OK 49 57 85 100 2.0-7.2 ~10040=38, ~10048=37...(43) HG3 ARG 109 - HG LEU 79 far 6 60 10 - 5.7-10.7 HG2 ARG 109 - HG LEU 79 far 5 95 5 - 4.7-11.3 HD2 LYS 76 - HG LEU 79 far 0 100 0 - 7.2-13.1 QB ALA 135 - HG LEU 87 far 0 83 0 - 7.8-11.3 HG3 LYS 85 - HG LEU 79 far 0 83 0 - 8.4-11.3 HG2 LYS 93 - HG LEU 87 far 0 85 0 - 8.5-14.7 HG3 ARG 109 - HG LEU 87 far 0 48 0 - 8.6-13.6 HG3 LYS 76 - HG LEU 79 far 0 90 0 - 9.1-10.8 HB2 GLU 122 - HG LEU 79 far 0 83 0 - 9.1-14.5 HD2 LYS 85 - HG LEU 79 far 0 89 0 - 9.3-12.6 HG2 ARG 109 - HG LEU 87 far 0 80 0 - 9.4-14.8 HB3 LEU 79 - HG LEU 87 far 0 89 0 - 9.5-12.6 HD3 LYS 85 - HG LEU 79 far 0 71 0 - 9.9-13.3 HG3 ARG 145 - HG LEU 79 far 0 89 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2385 from aliabs.peaks (1.31, 1.31, 26.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 89 89 - 100 Peak 2386 from aliabs.peaks (0.64, 1.31, 26.38 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 + HG LEU 79 OK 71 97 75 98 3.3-8.0 10350/4.7=33...(41) QD1 LEU 126 - HG LEU 87 far 0 83 0 - 8.1-11.0 QD2 LEU 79 - HG LEU 87 far 0 89 0 - 8.8-11.8 QD2 LEU 64 - HG LEU 79 far 0 89 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 2387 from aliabs.peaks (0.80, 1.31, 26.38 ppm; 5.41 A): 7 out of 18 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 80 + HG LEU 79 OK 99 99 100 100 4.3-6.1 3.2/8744=42, 8760=41...(38) QG2 VAL 73 + HG LEU 79 OK 68 68 100 100 4.4-6.0 ~8739=68, ~8739=59...(26) QD1 ILE 136 + HG LEU 79 OK 62 76 100 82 3.1-5.7 9686/10979=34...(20) QD2 LEU 126 + HG LEU 79 OK 54 99 55 100 5.2-10.0 2.1/2386=41, ~4295=30...(39) QG2 THR 74 + HG LEU 79 OK 47 100 55 86 4.3-8.6 6851/4.7=25, 2361/3.7=21...(16) QG2 VAL 73 + HG LEU 87 OK 38 55 90 77 4.8-8.3 8594/11566=47...(9) QD1 LEU 79 - HG LEU 87 far 9 89 10 - 6.8-9.6 QD1 LEU 72 - HG LEU 87 far 7 48 15 - 5.7-10.0 QD2 LEU 72 - HG LEU 87 far 4 86 5 - 6.4-10.2 QD2 LEU 95 - HG LEU 87 far 0 89 0 - 6.9-12.8 QG2 THR 74 - HG LEU 87 far 0 89 0 - 8.1-10.6 QG1 VAL 80 - HG LEU 87 far 0 86 0 - 8.3-10.6 QD2 LEU 95 - HG LEU 79 far 0 100 0 - 8.3-13.0 QD2 LEU 72 - HG LEU 79 far 0 99 0 - 8.4-11.8 QD1 LEU 72 - HG LEU 79 far 0 60 0 - 9.5-11.9 HG LEU 42 - HG LEU 79 far 0 65 0 - 9.8-13.4 QD2 LEU 126 - HG LEU 87 far 0 86 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2390 from aliabs.peaks (3.14, 0.64, 26.93 ppm; 3.95 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-4.0 3.8=100 HA VAL 80 + QD2 LEU 79 OK 97 99 100 99 4.2-5.3 2408/2.1=39, 2.8/6860=37...(38) HB2 TYR 70 + QD2 LEU 79 OK 57 99 85 69 3.0-7.4 1.8/8725=19...(14) HD2 ARG 109 - QD2 LEU 79 far 7 65 10 - 4.2-8.7 HD3 ARG 145 - QD2 LEU 79 far 0 76 0 - 8.1-22.2 HD2 ARG 145 - QD2 LEU 79 far 0 73 0 - 8.2-21.9 HB3 ASN 96 - QD2 LEU 79 far 0 76 0 - 9.2-17.9 Violated in 0 structures by 0.00 A. Peak 2391 from aliabs.peaks (1.59, 0.64, 26.93 ppm; 3.93 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.7 3.1=100 HB2 LEU 126 + QD2 LEU 79 OK 31 65 50 95 4.0-8.6 3.0/4295=22, ~2386=13...(44) HG3 ARG 124 - QD2 LEU 79 far 5 96 5 - 5.4-10.3 HG3 ARG 109 - QD2 LEU 79 far 0 89 0 - 5.7-8.9 HB2 LEU 66 - QD2 LEU 79 far 0 93 0 - 6.6-9.3 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 7.0-10.0 HG3 ARG 49 - QD2 LEU 79 far 0 85 0 - 7.2-11.0 HD2 LYS 85 - QD2 LEU 79 far 0 60 0 - 8.0-11.9 HG2 ARG 145 - QD2 LEU 79 far 0 60 0 - 8.5-21.3 HG3 ARG 145 - QD2 LEU 79 far 0 60 0 - 8.6-20.7 HB2 LEU 87 - QD2 LEU 79 far 0 71 0 - 8.9-12.3 HD3 LYS 85 - QD2 LEU 79 far 0 81 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2392 from aliabs.peaks (1.55, 0.64, 26.93 ppm; 3.81 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 126 + QD2 LEU 79 OK 32 85 40 94 4.0-8.6 3.0/4295=20, 2368/3.1=19...(43) QB ALA 135 - QD2 LEU 79 far 10 97 10 - 4.7-6.4 HG2 ARG 109 - QD2 LEU 79 far 5 95 5 - 4.4-9.5 HG3 ARG 109 - QD2 LEU 79 far 0 60 0 - 5.7-8.9 HB2 GLU 122 - QD2 LEU 79 far 0 83 0 - 6.9-11.4 HD2 LYS 76 - QD2 LEU 79 far 0 100 0 - 7.1-11.3 HG3 LYS 76 - QD2 LEU 79 far 0 90 0 - 7.3-9.6 HD2 LYS 85 - QD2 LEU 79 far 0 89 0 - 8.0-11.9 HG3 LYS 85 - QD2 LEU 79 far 0 83 0 - 8.1-10.6 HG2 ARG 145 - QD2 LEU 79 far 0 89 0 - 8.5-21.3 HG3 ARG 145 - QD2 LEU 79 far 0 89 0 - 8.6-20.7 HD3 LYS 85 - QD2 LEU 79 far 0 71 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2393 from aliabs.peaks (1.31, 0.64, 26.93 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD2 LEU 79 OK 41 95 45 96 4.2-5.7 3.0/8736=39, 2401/2.1=38...(25) HG LEU 87 - QD2 LEU 79 far 0 100 0 - 8.8-11.8 HG2 LYS 85 - QD2 LEU 79 far 0 68 0 - 8.8-11.5 QB ALA 104 - QD2 LEU 79 far 0 93 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2394 from aliabs.peaks (0.64, 0.64, 26.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 2395 from aliabs.peaks (0.80, 0.64, 26.93 ppm; 2.99 A): 4 out of 10 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 73 + QD2 LEU 79 OK 46 68 75 89 3.3-4.9 2.1/8739=27...(31) QD1 ILE 136 + QD2 LEU 79 OK 45 76 85 70 2.7-4.7 9686/8738=26, 9685=13...(17) QG2 THR 74 + QD2 LEU 79 OK 22 100 40 54 3.2-7.1 9948/8739=10, 2361/3.8=7...(19) QD2 LEU 126 - QD2 LEU 79 far 5 99 5 - 4.0-7.8 QG1 VAL 80 - QD2 LEU 79 far 0 99 0 - 5.0-6.3 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 6.2-10.0 QD2 LEU 72 - QD2 LEU 79 far 0 99 0 - 6.3-9.5 HG LEU 42 - QD2 LEU 79 far 0 65 0 - 6.6-9.2 QD1 LEU 72 - QD2 LEU 79 far 0 60 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 2398 from aliabs.peaks (3.14, 0.80, 22.65 ppm; 3.19 A): 4 out of 23 assignments used, quality = 0.99: * HA LEU 79 + QD1 LEU 79 OK 93 100 100 93 1.6-3.1 4.0=50, 8794/9941=24...(22) HA VAL 80 + QD1 LEU 79 OK 86 99 90 96 1.8-5.2 2408=42, 2426/2428=19...(34) HA LEU 79 + QG2 THR 74 OK 31 87 55 65 2.5-6.6 2361=19, 2.8/6851=16...(15) HB3 ASN 96 + QD2 LEU 95 OK 24 72 40 82 1.2-6.6 3.9/9938=25...(15) HB2 TYR 70 - QG2 THR 74 poor 18 84 50 42 3.8-7.0 8501/8496=10...(9) HD2 ARG 109 - QD1 LEU 79 poor 13 65 20 - 3.6-6.7 HB2 TYR 70 - QD1 LEU 79 far 10 99 10 - 4.4-7.6 HB3 ASN 96 - QD2 LEU 72 far 0 50 0 - 5.5-10.9 HB2 TYR 70 - QD2 LEU 72 far 0 72 0 - 5.7-9.2 HB2 TYR 70 - QD2 LEU 95 far 0 96 0 - 5.8-9.9 HA VAL 80 - QG2 THR 74 far 0 84 0 - 6.1-9.1 HA LEU 79 - QD2 LEU 95 far 0 98 0 - 6.3-11.7 HA LEU 79 - QD2 LEU 72 far 0 75 0 - 6.7-9.4 HD3 ARG 145 - QD1 LEU 79 far 0 76 0 - 7.2-21.2 HB2 TRP 17 - QD2 LEU 95 far 0 76 0 - 7.3-21.2 HD2 ARG 145 - QD1 LEU 79 far 0 73 0 - 7.3-20.8 HB3 ASN 96 - QD1 LEU 79 far 0 76 0 - 8.2-16.8 HB3 ASN 96 - QG2 THR 74 far 0 60 0 - 8.7-17.2 HD2 ARG 109 - QG2 THR 74 far 0 51 0 - 8.8-14.4 HB3 PHE 106 - QD1 LEU 79 far 0 89 0 - 8.9-12.1 HD2 ARG 109 - QD2 LEU 95 far 0 61 0 - 9.0-14.4 HA VAL 80 - QD2 LEU 95 far 0 96 0 - 9.4-15.4 HD3 ARG 145 - QD2 LEU 95 far 0 72 0 - 9.9-25.8 Violated in 0 structures by 0.00 A. Peak 2399 from aliabs.peaks (1.59, 0.80, 22.65 ppm; 3.34 A): 5 out of 44 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 53 80 75 89 2.1-7.2 1.8/11070=28, 10677=25...(17) HB2 LEU 126 + QG2 THR 74 OK 48 51 95 99 2.7-5.1 1.8/4288=27, 3.1/4304=25...(38) HB2 LEU 79 + QG2 THR 74 OK 38 87 70 62 2.0-6.3 3.6/6851=14, 3.0/2361=12...(18) HB2 LEU 97 + QD2 LEU 95 OK 21 94 25 91 2.8-8.1 3195/11419=25, ~10096=17...(36) HG3 ARG 109 - QD1 LEU 79 far 4 89 5 - 4.1-7.2 HB2 LEU 126 - QD1 LEU 79 far 3 65 5 - 4.5-8.8 HG LEU 108 - QD2 LEU 95 lone 2 92 25 9 3.3-8.5 9026/9028=2, 3496/8473=1...(4) HG LEU 108 - QD2 LEU 72 far 0 68 0 - 5.5-10.6 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 5.5-8.5 HB2 LEU 66 - QD2 LEU 95 far 0 89 0 - 5.9-7.8 HB2 LEU 66 - QG2 THR 74 far 0 77 0 - 6.4-12.7 HB2 LEU 97 - QD2 LEU 72 far 0 70 0 - 6.4-11.7 HB2 LEU 87 - QD1 LEU 79 far 0 71 0 - 6.7-10.4 HG3 ARG 124 - QD1 LEU 79 far 0 96 0 - 6.7-10.7 HB2 LEU 79 - QD2 LEU 72 far 0 75 0 - 6.7-10.8 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 7.0-9.5 HB2 LEU 66 - QD2 LEU 72 far 0 65 0 - 7.2-10.3 HB2 LEU 87 - QD2 LEU 72 far 0 46 0 - 7.2-10.5 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 7.3-9.7 HG3 ARG 124 - QD2 LEU 72 far 0 68 0 - 7.4-10.2 HB2 LEU 66 - QD1 LEU 79 far 0 93 0 - 7.4-10.1 HB2 LEU 87 - QD2 LEU 95 far 0 67 0 - 7.5-13.7 HB2 LEU 79 - QD2 LEU 95 far 0 98 0 - 7.5-12.1 HG3 ARG 145 - QD1 LEU 79 far 0 60 0 - 7.6-20.3 HG3 ARG 109 - QD2 LEU 95 far 0 84 0 - 7.7-14.5 HD2 LYS 85 - QG2 THR 74 far 0 46 0 - 7.8-10.6 HD3 LYS 85 - QG2 THR 74 far 0 64 0 - 8.0-11.3 HG2 ARG 145 - QD1 LEU 79 far 0 60 0 - 8.0-20.2 HB2 LEU 87 - QG2 THR 74 far 0 55 0 - 8.2-11.3 HD3 LYS 61 - QD2 LEU 95 far 0 98 0 - 8.5-15.5 HG3 ARG 124 - QD2 LEU 95 far 0 92 0 - 8.7-13.9 HD3 LYS 85 - QD2 LEU 72 far 0 54 0 - 8.7-13.5 HD2 LYS 61 - QD2 LEU 95 far 0 98 0 - 8.8-15.6 HB2 LEU 126 - QD2 LEU 72 far 0 42 0 - 9.0-11.8 HD2 LYS 85 - QD2 LEU 72 far 0 38 0 - 9.1-12.4 HG LEU 108 - QG2 THR 74 far 0 80 0 - 9.2-13.8 HG3 ARG 49 - QD1 LEU 79 far 0 85 0 - 9.3-13.0 HG3 ARG 109 - QD2 LEU 72 far 0 61 0 - 9.3-14.7 HD3 LYS 85 - QD2 LEU 95 far 0 76 0 - 9.3-17.3 HB2 LEU 97 - QD1 LEU 79 far 0 97 0 - 9.3-14.2 HB2 LEU 126 - QD2 LEU 95 far 0 61 0 - 9.6-14.9 HG3 ARG 144 - QD1 LEU 79 far 0 81 0 - 9.8-17.8 HG3 ARG 109 - QG2 THR 74 far 0 72 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2400 from aliabs.peaks (1.55, 0.80, 22.65 ppm; 3.42 A): 4 out of 47 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 LEU 126 + QG2 THR 74 OK 64 68 95 99 2.7-5.1 1.8/4288=29, 3.1/4304=26...(39) QB ALA 135 + QD1 LEU 79 OK 48 97 60 83 3.9-5.9 9628/10420=22...(25) HB3 LEU 79 + QG2 THR 74 OK 23 87 40 65 2.6-7.0 3.6/6851=14, 3.0/2361=13...(19) HG2 LYS 93 - QD2 LEU 72 poor 14 71 20 - 3.9-9.1 HG2 ARG 109 - QD1 LEU 79 far 9 95 10 - 3.1-7.6 HD2 LYS 76 - QG2 THR 74 far 9 86 10 - 4.7-8.6 HB2 LEU 29 - QD2 LEU 72 far 6 64 10 - 4.4-9.4 HB2 LEU 126 - QD1 LEU 79 far 4 85 5 - 4.5-8.8 HG3 LYS 76 - QD2 LEU 72 far 3 62 5 - 4.8-6.7 HG3 ARG 109 - QD1 LEU 79 far 3 60 5 - 4.1-7.2 HB2 LEU 29 - QD2 LEU 95 lone 1 88 25 3 3.0-10.0 HD2 LYS 76 - QD1 LEU 79 far 0 100 0 - 5.2-10.4 HD2 LYS 76 - QD2 LEU 72 far 0 74 0 - 5.4-7.8 HG3 LYS 76 - QG2 THR 74 far 0 74 0 - 5.7-7.4 HG2 LYS 93 - QD2 LEU 95 far 0 95 0 - 6.0-9.1 HG3 LYS 76 - QD1 LEU 79 far 0 90 0 - 6.0-8.2 HG3 LYS 76 - QD2 LEU 95 far 0 86 0 - 6.2-11.0 HG3 LYS 85 - QD1 LEU 79 far 0 83 0 - 6.3-8.1 HB3 LEU 79 - QD2 LEU 95 far 0 98 0 - 6.7-13.3 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 7.0-9.5 QB ALA 135 - QG2 THR 74 far 0 81 0 - 7.1-9.8 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 7.3-9.7 HD2 LYS 76 - QD2 LEU 95 far 0 97 0 - 7.4-12.0 HB3 LEU 79 - QD2 LEU 72 far 0 75 0 - 7.5-11.8 HG3 ARG 145 - QD1 LEU 79 far 0 89 0 - 7.6-20.3 HG3 ARG 109 - QD2 LEU 95 far 0 56 0 - 7.7-14.5 HB2 GLU 122 - QG2 THR 74 far 0 66 0 - 7.8-11.7 HD2 LYS 85 - QG2 THR 74 far 0 72 0 - 7.8-10.6 HD3 LYS 85 - QG2 THR 74 far 0 55 0 - 8.0-11.3 HG2 ARG 145 - QD1 LEU 79 far 0 89 0 - 8.0-20.2 HG3 LYS 85 - QG2 THR 74 far 0 66 0 - 8.6-10.5 HG3 LYS 85 - QD2 LEU 72 far 0 55 0 - 8.7-12.4 HD3 LYS 85 - QD2 LEU 72 far 0 46 0 - 8.7-13.5 HB2 LEU 29 - QG2 THR 74 far 0 75 0 - 8.8-15.8 HG2 ARG 109 - QD2 LEU 95 far 0 91 0 - 8.9-13.6 HB2 LEU 126 - QD2 LEU 72 far 0 57 0 - 9.0-11.8 HD2 LYS 85 - QD2 LEU 72 far 0 61 0 - 9.1-12.4 HG2 ARG 109 - QG2 THR 74 far 0 78 0 - 9.2-14.8 HG3 ARG 109 - QD2 LEU 72 far 0 38 0 - 9.3-14.7 HD3 LYS 85 - QD2 LEU 95 far 0 67 0 - 9.3-17.3 HG3 LYS 85 - QD2 LEU 95 far 0 78 0 - 9.3-15.7 HB2 GLU 122 - QD1 LEU 79 far 0 83 0 - 9.4-12.7 HG3 ARG 55 - QD2 LEU 95 far 0 96 0 - 9.4-15.3 QB ALA 135 - QD2 LEU 95 far 0 93 0 - 9.5-14.3 HB2 LEU 126 - QD2 LEU 95 far 0 81 0 - 9.6-14.9 HG3 ARG 109 - QG2 THR 74 far 0 46 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2401 from aliabs.peaks (1.31, 0.80, 22.65 ppm; 3.09 A): 2 out of 22 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 83 + QD1 LEU 79 OK 86 95 100 91 1.8-4.4 4.4/9937=18, ~8736=16...(28) HG3 LYS 24 - QD2 LEU 72 poor 19 75 25 - 2.8-14.5 HG3 LYS 24 - QD2 LEU 95 far 15 98 15 - 4.1-12.9 HG LEU 79 - QG2 THR 74 far 4 87 5 - 4.3-8.6 QB ALA 104 - QD2 LEU 95 far 0 89 0 - 4.9-7.8 HG LEU 87 - QD2 LEU 72 far 0 75 0 - 6.4-10.2 QB ALA 104 - QD2 LEU 72 far 0 65 0 - 6.6-10.3 HG LEU 87 - QD1 LEU 79 far 0 100 0 - 6.8-9.6 HG LEU 87 - QD2 LEU 95 far 0 98 0 - 6.9-12.8 HG2 LYS 85 - QD1 LEU 79 far 0 68 0 - 7.1-9.0 HG3 LYS 24 - QG2 THR 74 far 0 87 0 - 7.7-19.1 QB ALA 104 - QD1 LEU 79 far 0 93 0 - 8.1-10.7 HG LEU 87 - QG2 THR 74 far 0 87 0 - 8.1-10.6 HG12 ILE 83 - QG2 THR 74 far 0 78 0 - 8.2-11.2 HG12 ILE 83 - QD2 LEU 95 far 0 91 0 - 8.3-13.9 HG LEU 79 - QD2 LEU 95 far 0 98 0 - 8.3-13.0 HG2 LYS 85 - QG2 THR 74 far 0 53 0 - 8.4-11.4 HG LEU 79 - QD2 LEU 72 far 0 75 0 - 8.4-11.8 HG2 LYS 85 - QD2 LEU 72 far 0 44 0 - 9.5-13.6 HG2 LYS 85 - QD2 LEU 95 far 0 64 0 - 9.7-17.0 HG3 LYS 24 - QD1 LEU 79 far 0 100 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 2402 from aliabs.peaks (0.64, 0.80, 22.65 ppm; 2.70 A): 3 out of 16 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 80 81 100 99 1.6-3.3 4304=38, 9492/2.1=33...(40) QD1 LEU 126 + QD1 LEU 79 OK 50 97 65 79 3.4-6.5 4304=16, 10350/4.2=14...(27) QD2 LEU 79 - QG2 THR 74 poor 17 87 20 - 3.2-7.1 QD2 LEU 64 - QD2 LEU 95 poor 15 84 30 61 3.9-6.7 6626/9853=16...(20) QD1 ILE 56 - QD2 LEU 95 far 14 92 15 - 3.8-8.5 QD2 LEU 64 - QD2 LEU 72 far 0 61 0 - 5.5-9.3 QD1 LEU 126 - QD2 LEU 72 far 0 69 0 - 5.6-8.5 QD1 LEU 126 - QD2 LEU 95 far 0 93 0 - 6.0-10.4 QD1 ILE 56 - QD2 LEU 72 far 0 68 0 - 6.2-11.7 QD2 LEU 79 - QD2 LEU 95 far 0 98 0 - 6.2-10.0 QD2 LEU 64 - QD1 LEU 79 far 0 89 0 - 6.3-8.8 QD2 LEU 79 - QD2 LEU 72 far 0 75 0 - 6.3-9.5 QD1 ILE 56 - QD1 LEU 79 far 0 96 0 - 7.8-12.0 QD2 LEU 64 - QG2 THR 74 far 0 72 0 - 8.3-12.1 QD1 ILE 56 - QG2 THR 74 far 0 80 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 2403 from aliabs.peaks (0.80, 0.80, 22.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 QD2 LEU 95 + QD2 LEU 95 OK 98 98 - 100 QG2 THR 74 + QG2 THR 74 OK 87 87 - 100 QD2 LEU 72 + QD2 LEU 72 OK 72 72 - 100 Peak 2405 from aliabs.peaks (8.49, 3.13, 67.65 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 80 + HA VAL 80 OK 100 100 100 100 2.7-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 2406 from aliabs.peaks (3.13, 3.13, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 80 + HA VAL 80 OK 100 100 - 100 Peak 2407 from aliabs.peaks (1.83, 3.13, 67.65 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 80 + HA VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 86 - HA VAL 80 far 0 63 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 2408 from aliabs.peaks (0.81, 3.13, 67.65 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 80 + HA VAL 80 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 79 + HA VAL 80 OK 86 99 90 97 1.8-5.2 2398=33, 2428/2426=21...(37) QG2 THR 74 - HA VAL 80 far 0 99 0 - 6.1-9.1 QD2 LEU 126 - HA VAL 80 far 0 100 0 - 6.5-11.2 QD1 LEU 95 - HA VAL 80 far 0 76 0 - 7.7-14.6 QD2 LEU 95 - HA VAL 80 far 0 97 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 2409 from aliabs.peaks (0.91, 3.13, 67.65 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 80 + HA VAL 80 OK 100 100 100 100 2.2-2.6 3.2=100 QG2 ILE 136 - HA VAL 80 far 0 96 0 - 6.3-8.4 HB2 LEU 108 - HA VAL 80 far 0 76 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 2412 from aliabs.peaks (1.77, 3.13, 67.65 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HA VAL 80 OK 100 100 100 100 2.5-3.3 3.2/8742=64...(26) Violated in 0 structures by 0.00 A. Peak 2414 from aliabs.peaks (3.13, 1.83, 30.54 ppm; 4.19 A): 1 out of 11 assignments used, quality = 1.00: * HA VAL 80 + HB VAL 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASN 96 - HB3 MET 68 far 8 78 10 - 3.4-11.8 HA LEU 79 - HB VAL 80 far 0 99 0 - 5.8-6.1 HB2 TYR 70 - HB3 MET 68 far 0 76 0 - 7.0-9.4 HD2 ARG 109 - HB VAL 80 far 0 85 0 - 7.5-11.4 HD3 ARG 145 - HB2 ARG 141 far 0 87 0 - 8.5-17.3 HA LEU 79 - HB3 MET 68 far 0 87 0 - 9.3-12.8 HD2 ARG 109 - HB2 ARG 141 far 0 79 0 - 9.5-14.8 HD2 ARG 145 - HB VAL 80 far 0 90 0 - 9.6-27.1 HD2 ARG 145 - HB2 ARG 141 far 0 85 0 - 9.6-17.4 HB2 TRP 17 - HB3 MET 68 far 0 48 0 - 10.0-25.7 Violated in 0 structures by 0.00 A. Peak 2415 from aliabs.peaks (1.83, 1.83, 30.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 80 + HB VAL 80 OK 100 100 - 100 HB2 ARG 141 + HB2 ARG 141 OK 96 96 - 100 HB3 MET 68 + HB3 MET 68 OK 88 88 - 100 Peak 2416 from aliabs.peaks (0.81, 1.83, 30.54 ppm; 3.06 A): 5 out of 12 assignments used, quality = 1.00: * QG1 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HB3 MET 68 OK 67 76 90 97 1.5-5.4 2142/3.0=20, 9953/2.9=19...(47) QD2 LEU 95 + HB3 MET 68 OK 67 85 85 93 1.6-5.7 8430/1.8=31, 9930/4.4=25...(29) QD1 LEU 95 + HB3 MET 68 OK 23 62 40 90 3.4-8.1 ~8430=16, ~9076=13...(37) QD1 LEU 79 + HB VAL 80 OK 23 99 25 91 3.3-6.6 2428/2.1=25, 2408/3.0=21...(34) QD2 LEU 126 - HB VAL 80 far 0 100 0 - 5.3-10.4 QG2 THR 74 - HB VAL 80 far 0 99 0 - 5.8-8.8 QG2 THR 74 - HB3 MET 68 far 0 88 0 - 7.1-11.3 QD1 LEU 79 - HB3 MET 68 far 0 87 0 - 8.2-12.8 QD2 LEU 126 - HB3 MET 68 far 0 90 0 - 8.6-11.9 QD1 LEU 95 - HB VAL 80 far 0 76 0 - 9.8-16.1 HG LEU 42 - HB3 MET 68 far 0 71 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2417 from aliabs.peaks (0.91, 1.83, 30.54 ppm; 3.40 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 80 + HB VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 29 + HB3 MET 68 OK 24 73 40 82 1.8-8.8 10842/1.8=25...(13) QD1 LEU 97 - HB3 MET 68 far 4 84 5 - 4.8-10.8 QG2 ILE 56 - HB3 MET 68 far 0 76 0 - 6.0-10.5 QG1 VAL 63 - HB3 MET 68 far 0 56 0 - 6.5-10.9 HB2 LEU 108 - HB3 MET 68 far 0 62 0 - 6.9-11.1 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 7.0-8.5 HB2 LEU 64 - HB3 MET 68 far 0 81 0 - 7.9-10.9 QD1 ILE 101 - HB3 MET 68 far 0 82 0 - 8.5-12.3 QG2 ILE 136 - HB VAL 80 far 0 96 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2418 from aliabs.peaks (7.33, 1.83, 30.54 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.9-3.4 4.7=100 H PHE 67 + HB3 MET 68 OK 54 60 90 99 4.9-6.8 3.6/6673=88, 6681/4.4=46...(17) H ASP 30 - HB3 MET 68 poor 9 58 35 43 4.9-12.0 4.8/2417=13...(4) QD TYR 115 - HB3 MET 68 far 0 67 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2420 from aliabs.peaks (3.13, 0.81, 21.79 ppm; 3.55 A): 2 out of 22 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.2-2.5 3.2=100 HA LEU 79 + QG2 THR 74 OK 29 61 70 67 2.5-6.6 2361=23, 2.8/6851=18...(14) HB2 TYR 70 - QG2 THR 74 poor 19 52 65 57 3.8-7.0 3.0/8761=35...(9) HB2 TYR 70 - QD2 LEU 126 poor 13 84 45 35 3.1-8.9 3.0/8761=18, 8501/8496=6...(7) HA LEU 79 - QD2 LEU 126 far 5 93 5 - 4.6-8.4 HB3 ASN 96 - QD2 LEU 72 far 0 40 0 - 5.5-10.9 HD2 ARG 109 - QG1 VAL 80 far 0 85 0 - 5.6-8.6 HB2 TYR 70 - QD2 LEU 72 far 0 38 0 - 5.7-9.2 HA VAL 80 - QG2 THR 74 far 0 64 0 - 6.1-9.1 HA LEU 79 - QG1 VAL 80 far 0 99 0 - 6.1-6.2 HA VAL 80 - QD2 LEU 126 far 0 96 0 - 6.5-11.2 HA TYR 119 - QD2 LEU 126 far 0 59 0 - 6.5-9.2 HD2 ARG 145 - QG1 VAL 80 far 0 90 0 - 6.5-20.8 HA TYR 119 - QG2 THR 74 far 0 35 0 - 6.6-10.9 HA LEU 79 - QD2 LEU 72 far 0 45 0 - 6.7-9.4 HD3 ARG 145 - QG1 VAL 80 far 0 92 0 - 7.4-21.1 HA ALA 105 - QD2 LEU 72 far 0 25 0 - 7.5-11.9 HB3 ASN 96 - QG2 THR 74 far 0 54 0 - 8.7-17.2 HD2 ARG 109 - QG2 THR 74 far 0 48 0 - 8.8-14.4 HB2 TYR 70 - QG1 VAL 80 far 0 90 0 - 9.3-13.3 HD2 ARG 109 - QD2 LEU 126 far 0 78 0 - 9.4-15.3 HA TYR 119 - QG1 VAL 80 far 0 65 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2421 from aliabs.peaks (1.83, 0.81, 21.79 ppm; 2.66 A): 4 out of 22 assignments used, quality = 1.00: * HB VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QD2 LEU 126 OK 80 82 100 98 1.4-3.8 ~9495=22, 3.0/9993=21...(32) HB3 MET 68 + QD2 LEU 72 OK 34 47 80 91 1.5-5.4 2416=16, 1.8/8430=14...(41) HB3 LEU 72 + QD2 LEU 72 OK 32 34 100 95 2.1-3.1 3.2=58, 1.8/2143=17...(34) HB2 ARG 124 - QG2 THR 74 poor 19 51 60 64 2.0-7.3 3.0/11070=12...(13) HB2 LYS 24 - QD2 LEU 72 far 6 42 15 - 2.8-14.2 HB2 LYS 93 - QD2 LEU 72 far 0 41 0 - 4.6-8.3 HB VAL 80 - QD2 LEU 126 far 0 96 0 - 5.3-10.4 HB3 LEU 72 - QG2 THR 74 far 0 46 0 - 5.4-8.3 HD3 LYS 34 - QG2 THR 74 far 0 33 0 - 5.7-18.7 HB VAL 80 - QG2 THR 74 far 0 64 0 - 5.8-8.8 HD3 LYS 34 - QD2 LEU 72 far 0 24 0 - 6.1-15.3 HD3 LYS 34 - QD2 LEU 126 far 0 57 0 - 6.2-22.4 HB2 ARG 124 - QD2 LEU 72 far 0 37 0 - 6.8-11.4 HD3 LYS 86 - QG1 VAL 80 far 0 63 0 - 6.9-9.8 HB3 MET 68 - QG2 THR 74 far 0 62 0 - 7.1-11.3 HB3 LEU 72 - QD2 LEU 126 far 0 76 0 - 7.8-10.5 HG2 PRO 57 - QD2 LEU 72 far 0 23 0 - 8.2-13.6 HB3 MET 68 - QD2 LEU 126 far 0 95 0 - 8.6-11.9 HB2 LYS 24 - QG2 THR 74 far 0 56 0 - 8.8-18.6 HB3 GLU 28 - QD2 LEU 72 far 0 23 0 - 9.1-12.2 HB2 ARG 124 - QG1 VAL 80 far 0 89 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2422 from aliabs.peaks (0.81, 0.81, 21.79 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + QG1 VAL 80 OK 100 100 - 100 QD2 LEU 126 + QD2 LEU 126 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 62 62 - 100 QD2 LEU 72 + QD2 LEU 72 OK 38 38 - 100 Peak 2423 from aliabs.peaks (0.91, 0.81, 21.79 ppm; 2.61 A): 1 out of 20 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 80 - QD2 LEU 126 far 5 96 5 - 3.4-8.2 QD2 LEU 29 - QD2 LEU 72 far 2 36 5 - 3.8-8.7 QD1 LEU 97 - QD2 LEU 72 far 0 43 0 - 4.1-8.7 QG2 VAL 80 - QG2 THR 74 far 0 64 0 - 4.3-7.4 HB2 LEU 108 - QD2 LEU 72 far 0 30 0 - 5.5-10.3 HB2 LEU 64 - QD2 LEU 72 far 0 42 0 - 5.9-11.8 QG2 ILE 136 - QG1 VAL 80 far 0 96 0 - 6.1-7.6 QD1 ILE 101 - QD2 LEU 72 far 0 42 0 - 6.4-12.4 QG1 VAL 63 - QD2 LEU 72 far 0 26 0 - 6.7-11.0 QG2 ILE 56 - QD2 LEU 72 far 0 38 0 - 7.1-11.6 QD2 LEU 29 - QG2 THR 74 far 0 49 0 - 7.5-13.1 HB2 LEU 108 - QG2 THR 74 far 0 41 0 - 8.0-13.5 QG2 ILE 101 - QD2 LEU 72 far 0 41 0 - 8.7-13.9 QD1 LEU 97 - QG2 THR 74 far 0 58 0 - 9.1-14.3 QD2 LEU 29 - QD2 LEU 126 far 0 80 0 - 9.4-13.5 QG2 VAL 80 - QD2 LEU 72 far 0 48 0 - 9.5-11.9 QG2 ILE 136 - QD2 LEU 126 far 0 89 0 - 9.6-13.8 HB2 LEU 108 - QD2 LEU 126 far 0 69 0 - 9.6-14.2 QG2 ILE 56 - QG2 THR 74 far 0 52 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2426 from aliabs.peaks (3.13, 0.91, 24.85 ppm; 3.03 A): 1 out of 7 assignments used, quality = 0.99: * HA VAL 80 + QG2 VAL 80 OK 99 100 100 99 2.2-2.6 2409=88, 2.8/6865=44...(13) HA LEU 79 - QG2 VAL 80 far 0 99 0 - 4.8-5.1 HD2 ARG 109 - QG2 VAL 80 far 0 85 0 - 5.1-8.7 HA TYR 119 - QG2 VAL 80 far 0 65 0 - 7.2-10.7 HB2 TYR 70 - QG2 VAL 80 far 0 90 0 - 7.3-11.6 HD3 ARG 145 - QG2 VAL 80 far 0 92 0 - 7.8-22.2 HD2 ARG 145 - QG2 VAL 80 far 0 90 0 - 8.5-22.0 Violated in 0 structures by 0.00 A. Peak 2427 from aliabs.peaks (1.83, 0.91, 24.85 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 80 + QG2 VAL 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 124 - QG2 VAL 80 far 0 89 0 - 7.1-11.1 HD3 LYS 86 - QG2 VAL 80 far 0 63 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 2428 from aliabs.peaks (0.81, 0.91, 24.85 ppm; 2.52 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 80 + QG2 VAL 80 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 79 + QG2 VAL 80 OK 50 99 65 78 1.7-5.0 2408/2426=13...(29) QD2 LEU 126 - QG2 VAL 80 far 5 100 5 - 3.4-8.2 QG2 THR 74 - QG2 VAL 80 far 0 99 0 - 4.3-7.4 QD1 LEU 95 - QG2 VAL 80 far 0 76 0 - 7.9-13.5 QD2 LEU 95 - QG2 VAL 80 far 0 97 0 - 9.0-13.7 QD2 LEU 72 - QG2 VAL 80 far 0 90 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2429 from aliabs.peaks (0.91, 0.91, 24.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + QG2 VAL 80 OK 100 100 - 100 Peak 2431 from aliabs.peaks (7.33, 4.03, 58.92 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 QD PHE 43 - HA GLU 37 far 0 79 0 - 7.1-9.2 H PHE 67 - HA GLU 37 far 0 61 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 2432 from aliabs.peaks (4.03, 4.03, 58.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 HA GLU 37 + HA GLU 37 OK 91 91 - 100 Peak 2433 from aliabs.peaks (1.74, 4.03, 58.92 ppm; 3.78 A): 3 out of 7 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 61 89 70 98 3.0-6.9 6222/2.8=51...(23) HB2 LYS 85 - HA GLU 81 far 0 83 0 - 5.4-6.5 HB3 ARG 35 - HA GLU 37 far 0 49 0 - 6.8-8.4 HG LEU 66 - HA GLU 37 far 0 66 0 - 9.2-12.5 HB3 ARG 109 - HA GLU 81 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2434 from aliabs.peaks (1.73, 4.03, 58.92 ppm; 3.96 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.6-3.0 3.0=100 HD2 LYS 36 + HA GLU 37 OK 62 90 70 98 3.0-6.9 6222/2.8=56, ~6223=40...(23) HB2 LYS 85 - HA GLU 81 far 5 99 5 - 5.4-6.5 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.5-8.6 HB3 ARG 109 - HA GLU 81 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2435 from aliabs.peaks (2.15, 4.03, 58.92 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.5-4.2 3.7=100 Violated in 5 structures by 0.04 A. Peak 2436 from aliabs.peaks (2.29, 4.03, 58.92 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.1-3.6 3.7=100 HG2 GLU 131 - HA GLU 81 far 0 85 0 - 6.8-9.5 HG3 GLU 120 - HA GLU 81 far 0 100 0 - 8.5-12.8 HG2 GLU 120 - HA GLU 81 far 0 97 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 2439 from aliabs.peaks (2.72, 4.03, 58.92 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ASN 84 + HA GLU 81 OK 100 100 100 100 2.4-4.0 2553=100, 1.8/2561=85...(12) HB3 ASP 40 + HA GLU 37 OK 47 49 100 96 2.6-4.1 1.8/877=50, 4.4/6289=40...(11) HB3 PHE 43 - HA GLU 37 far 0 68 0 - 8.5-11.8 HG3 MET 113 - HA GLU 81 far 0 73 0 - 9.4-12.7 HB3 GLU 120 - HA GLU 81 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2440 from aliabs.peaks (2.79, 4.03, 58.92 ppm; 4.72 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 100 100 100 100 2.5-5.1 2561=100, 1.8/2553=90...(11) HB2 PHE 38 + HA GLU 37 OK 40 56 75 94 5.5-6.6 ~6231=42, ~8106=36...(10) HB2 ASP 41 + HA GLU 37 OK 38 70 90 60 2.7-6.6 3.8/6289=50, 797/4.9=11...(5) HB3 ASP 41 + HA GLU 37 OK 32 89 55 66 4.3-7.7 3.8/6289=50, 903/4.9=22...(5) HB3 ASN 139 - HA GLU 81 far 0 97 0 - 8.8-16.3 HB3 TYR 119 - HA GLU 37 far 0 85 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 2441 from aliabs.peaks (7.33, 1.74, 29.11 ppm; 4.84 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.7 4.0=100 H GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.3-3.6 4.0=100 H ASP 30 - HD2 LYS 36 far 0 60 0 - 7.9-13.1 H GLU 81 - HB3 ARG 109 far 0 39 0 - 8.9-12.6 QD TYR 115 - HB3 ARG 109 far 0 27 0 - 9.0-11.2 QD PHE 43 - HD2 LYS 36 far 0 80 0 - 9.0-12.2 H PHE 67 - HD2 LYS 36 far 0 62 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2442 from aliabs.peaks (4.03, 1.74, 29.11 ppm; 3.73 A): 3 out of 11 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 58 92 65 98 3.0-6.9 2.8/6222=49...(27) HD2 PRO 33 - HD2 LYS 36 far 3 62 5 - 5.2-9.1 HB THR 107 - HB3 ARG 109 far 0 39 0 - 5.9-7.8 HA LYS 24 - HD2 LYS 36 far 0 64 0 - 7.0-15.0 HB2 SER 103 - HB3 ARG 109 far 0 30 0 - 7.1-8.7 HA LEU 69 - HB3 ARG 109 far 0 27 0 - 8.7-12.1 HA GLN 25 - HD2 LYS 36 far 0 52 0 - 9.0-14.1 HA GLU 81 - HB3 ARG 109 far 0 39 0 - 9.7-13.1 HA LEU 69 - HB2 GLU 81 far 0 81 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2443 from aliabs.peaks (1.74, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 90 90 - 100 HB3 GLU 81 + HB3 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 30 30 - 100 Peak 2444 from aliabs.peaks (1.73, 1.74, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 91 91 - 100 HB3 GLU 81 + HB3 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 39 39 - 100 Reference assignment not found: HB3 GLU 81 - HB2 GLU 81 Peak 2445 from aliabs.peaks (2.15, 1.74, 29.11 ppm; 3.53 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-3.0 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 22 0 - 6.3-8.5 HB2 GLN 25 - HD2 LYS 36 far 0 62 0 - 7.0-15.2 HG LEU 29 - HD2 LYS 36 far 0 91 0 - 8.0-13.3 HB2 GLU 75 - HB2 GLU 81 far 0 76 0 - 8.6-10.9 HB3 GLN 133 - HB3 ARG 109 far 0 37 0 - 9.2-14.3 HB2 GLU 75 - HB3 GLU 81 far 0 59 0 - 9.3-11.7 HB2 GLN 133 - HB3 ARG 109 far 0 36 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2446 from aliabs.peaks (2.29, 1.74, 29.11 ppm; 3.66 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.6-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 26 0 - 6.3-8.7 HG2 GLU 120 - HB2 GLU 81 far 0 97 0 - 6.9-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 100 0 - 7.0-11.4 HG3 GLU 75 - HB2 GLU 81 far 0 100 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 85 0 - 7.3-10.1 HG2 GLU 131 - HB3 GLU 81 far 0 68 0 - 7.5-10.9 HG3 GLU 75 - HB3 GLU 81 far 0 86 0 - 7.8-11.4 HG3 GLU 120 - HB3 GLU 81 far 0 86 0 - 7.9-13.0 HG2 GLU 120 - HB3 GLU 81 far 0 82 0 - 8.3-13.0 HG2 GLU 90 - HB3 GLU 81 far 0 66 0 - 8.9-14.0 HG3 GLU 142 - HB3 ARG 109 far 0 29 0 - 9.5-16.3 HG3 GLU 81 - HB3 ARG 109 far 0 39 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2447 from aliabs.peaks (7.63, 1.74, 29.11 ppm; 5.26 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 82 + HB2 GLU 81 OK 100 100 100 100 2.0-3.6 4.6=100 H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.0-4.0 4.6=100 H VAL 82 - HB3 ARG 109 far 0 39 0 - 7.7-11.6 H LEU 66 - HD2 LYS 36 far 0 91 0 - 8.6-13.2 H LEU 97 - HB3 ARG 109 far 0 23 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 2448 from aliabs.peaks (7.33, 1.73, 29.11 ppm; 5.29 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.6 4.0=100 H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.7 4.0=100 H ASP 30 - HD2 LYS 36 far 0 62 0 - 7.9-13.1 H GLU 81 - HB3 ARG 109 far 0 65 0 - 8.9-12.6 QD TYR 115 - HB3 ARG 109 far 0 45 0 - 9.0-11.2 QD PHE 43 - HD2 LYS 36 far 0 83 0 - 9.0-12.2 H PHE 67 - HD2 LYS 36 far 0 65 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2449 from aliabs.peaks (4.03, 1.73, 29.11 ppm; 3.76 A): 3 out of 12 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.6-3.0 3.0=100 HA GLU 37 + HD2 LYS 36 OK 60 94 65 98 3.0-6.9 2.8/6222=50, ~6223=35...(27) HD2 PRO 33 - HD2 LYS 36 far 3 65 5 - 5.2-9.1 HB THR 107 - HB3 ARG 109 far 0 64 0 - 5.9-7.8 HA LYS 24 - HD2 LYS 36 far 0 67 0 - 7.0-15.0 HB2 SER 103 - HB3 ARG 109 far 0 51 0 - 7.1-8.7 HA LEU 69 - HB3 ARG 109 far 0 45 0 - 8.7-12.1 HA GLN 25 - HD2 LYS 36 far 0 55 0 - 9.0-14.1 HA LYS 114 - HB3 ARG 109 far 0 32 0 - 9.3-11.4 HA GLU 81 - HB3 ARG 109 far 0 65 0 - 9.7-13.1 HA LEU 69 - HB2 GLU 81 far 0 64 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2450 from aliabs.peaks (1.74, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 96 96 - 100 HD2 LYS 36 + HD2 LYS 36 OK 92 92 - 100 HB2 GLU 81 + HB2 GLU 81 OK 87 87 - 100 HB3 ARG 109 + HB3 ARG 109 OK 51 51 - 100 Reference assignment not found: HB2 GLU 81 - HB3 GLU 81 Peak 2451 from aliabs.peaks (1.73, 1.73, 29.11 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HD2 LYS 36 + HD2 LYS 36 OK 93 93 - 100 HB2 GLU 81 + HB2 GLU 81 OK 79 79 - 100 HB3 ARG 109 + HB3 ARG 109 OK 63 63 - 100 Peak 2452 from aliabs.peaks (2.15, 1.73, 29.11 ppm; 3.47 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.2-2.8 3.0=100 HG2 GLN 111 - HB3 ARG 109 far 0 38 0 - 6.3-8.5 HB2 GLN 25 - HD2 LYS 36 far 0 65 0 - 7.0-15.2 HG LEU 29 - HD2 LYS 36 far 0 94 0 - 8.0-13.3 HB2 GLU 75 - HB2 GLU 81 far 0 59 0 - 8.6-10.9 HB3 GLN 133 - HB3 ARG 109 far 0 61 0 - 9.2-14.3 HB2 GLU 75 - HB3 GLU 81 far 0 76 0 - 9.3-11.7 HB2 GLN 133 - HB3 ARG 109 far 0 60 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2453 from aliabs.peaks (2.29, 1.73, 29.11 ppm; 3.61 A): 2 out of 15 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.6-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 43 0 - 6.3-8.7 HG2 GLU 120 - HB2 GLU 81 far 0 82 0 - 6.9-12.0 HG3 GLU 120 - HB2 GLU 81 far 0 86 0 - 7.0-11.4 HG3 GLU 75 - HB2 GLU 81 far 0 86 0 - 7.3-10.6 HG2 GLU 131 - HB2 GLU 81 far 0 68 0 - 7.3-10.1 HG2 GLU 131 - HB3 GLU 81 far 0 85 0 - 7.5-10.9 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 7.8-11.4 HG3 GLU 120 - HB3 GLU 81 far 0 100 0 - 7.9-13.0 HG2 GLU 120 - HB3 GLU 81 far 0 97 0 - 8.3-13.0 HG2 GLU 90 - HB3 GLU 81 far 0 83 0 - 8.9-14.0 HG2 GLU 142 - HB3 ARG 109 far 0 32 0 - 9.4-16.9 HG3 GLU 142 - HB3 ARG 109 far 0 48 0 - 9.5-16.3 HG3 GLU 81 - HB3 ARG 109 far 0 65 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2454 from aliabs.peaks (7.63, 1.73, 29.11 ppm; 5.95 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 82 + HB3 GLU 81 OK 100 100 100 100 2.0-4.0 4.6=100 H VAL 82 + HB2 GLU 81 OK 87 87 100 100 2.0-3.6 4.6=100 H VAL 82 - HB3 ARG 109 far 0 65 0 - 7.7-11.6 H LEU 66 - HD2 LYS 36 far 0 93 0 - 8.6-13.2 H LEU 97 - HB3 ARG 109 far 0 40 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 2455 from aliabs.peaks (7.33, 2.15, 35.27 ppm; 6.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.2-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 2456 from aliabs.peaks (4.03, 2.15, 35.27 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG2 GLU 81 OK 100 100 100 100 3.5-4.2 3.7=100 Violated in 2 structures by 0.00 A. Peak 2457 from aliabs.peaks (1.74, 2.15, 35.27 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 8 83 10 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 2458 from aliabs.peaks (1.73, 2.15, 35.27 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.8 3.0=100 HB2 LYS 85 - HG2 GLU 81 poor 20 99 20 - 5.0-7.1 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2459 from aliabs.peaks (2.15, 2.15, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 Peak 2460 from aliabs.peaks (2.29, 2.15, 35.27 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 6.9-9.4 HG2 GLU 120 - HG2 GLU 81 far 0 97 0 - 7.7-14.1 HG3 GLU 120 - HG2 GLU 81 far 0 100 0 - 8.0-12.4 HG2 GLU 90 - HG2 GLU 81 far 0 83 0 - 8.5-11.4 HG2 GLU 131 - HG2 GLU 81 far 0 85 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2462 from aliabs.peaks (7.33, 2.29, 35.27 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.4-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 2463 from aliabs.peaks (4.03, 2.29, 35.27 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.1-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2464 from aliabs.peaks (1.74, 2.29, 35.27 ppm; 3.73 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.6-3.0 3.0=100 HB2 LYS 85 + HG3 GLU 81 OK 67 83 85 95 3.9-6.7 3.9/9967=29, ~10042=28...(18) HB3 ARG 109 - HG3 GLU 81 far 0 89 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2465 from aliabs.peaks (1.73, 2.29, 35.27 ppm; 3.79 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.6-3.0 3.0=100 HB2 LYS 85 + HG3 GLU 81 OK 80 99 85 96 3.9-6.7 3.9/9967=30, ~10042=29...(18) HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 7.3-9.2 HB3 ARG 109 - HG3 GLU 81 far 0 100 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2466 from aliabs.peaks (2.15, 2.29, 35.27 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 75 - HG3 GLU 81 far 0 76 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2467 from aliabs.peaks (2.29, 2.29, 35.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 2470 from aliabs.peaks (2.99, 2.99, 66.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 82 + HA VAL 82 OK 100 100 - 100 HA VAL 71 + HA VAL 71 OK 52 52 - 100 Peak 2471 from aliabs.peaks (1.39, 2.99, 66.39 ppm; 4.25 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 82 + HA VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 86 - HA VAL 82 far 0 100 0 - 5.8-7.3 HB2 ARG 109 - HA VAL 82 far 0 100 0 - 6.7-10.0 HB2 ARG 35 - HA VAL 71 far 0 49 0 - 7.0-14.9 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 7.3-8.3 HB VAL 82 - HA VAL 71 far 0 58 0 - 8.6-10.6 HG LEU 116 - HA VAL 71 far 0 51 0 - 9.4-11.9 HB3 LEU 39 - HA VAL 71 far 0 48 0 - 9.8-16.8 HG3 LYS 93 - HA VAL 71 far 0 37 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 2472 from aliabs.peaks (-1.11, 2.99, 66.39 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HA VAL 82 OK 100 100 100 100 2.2-2.6 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 58 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2473 from aliabs.peaks (0.44, 2.99, 66.39 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 82 + HA VAL 82 OK 100 100 100 100 2.1-2.6 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 58 0 - 6.7-7.5 QD2 LEU 132 - HA VAL 71 far 0 29 0 - 7.8-10.4 QD2 LEU 132 - HA VAL 82 far 0 63 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2476 from aliabs.peaks (1.72, 2.99, 66.39 ppm; 4.27 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 85 + HA VAL 82 OK 99 100 100 99 4.3-5.3 2580=74, 2581/6949=54...(14) HB3 GLU 81 + HA VAL 82 OK 98 99 100 100 3.7-5.6 2454/2.9=33, ~2437=33...(34) HB2 GLU 81 + HA VAL 82 OK 83 83 100 100 3.9-5.5 ~2437=33, ~2461=30...(31) HD2 LYS 86 - HA VAL 82 poor 19 87 30 71 5.0-6.7 11563/9972=29...(8) HB3 ARG 109 - HA VAL 82 far 0 100 0 - 7.4-11.1 HB3 LEU 95 - HA VAL 71 far 0 47 0 - 7.4-13.4 HB3 LEU 95 - HA VAL 82 far 0 90 0 - 8.3-16.1 HG3 ARG 89 - HA VAL 82 far 0 99 0 - 8.6-11.9 HB2 GLU 81 - HA VAL 71 far 0 41 0 - 9.3-11.2 HD2 LYS 93 - HA VAL 71 far 0 51 0 - 9.6-17.5 HG LEU 26 - HA VAL 71 far 0 28 0 - 9.8-14.5 HB3 GLU 81 - HA VAL 71 far 0 55 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2477 from aliabs.peaks (1.86, 2.99, 66.39 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 85 + HA VAL 82 OK 99 100 100 99 2.7-3.9 1.8/2580=70...(14) HB3 LYS 76 + HA VAL 82 OK 64 99 65 100 3.1-7.1 ~8655=45, 8801/2492=41...(37) HB3 LEU 126 - HA VAL 71 poor 12 57 40 53 4.8-9.0 8627/6786=16...(11) HG LEU 69 - HA VAL 71 far 0 56 0 - 6.7-9.2 HB3 LYS 76 - HA VAL 71 far 0 55 0 - 8.3-10.2 HB3 LEU 126 - HA VAL 82 far 0 100 0 - 8.8-11.8 HG LEU 69 - HA VAL 82 far 0 99 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 2478 from aliabs.peaks (3.14, 1.39, 30.17 ppm; 5.06 A): 4 out of 17 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 2.8-4.3 2364=100, 10006/2.1=93...(18) HA VAL 80 + HB VAL 82 OK 97 99 100 98 5.2-6.1 2411/6906=68...(13) HD2 ARG 109 + HB2 ARG 109 OK 36 36 100 100 2.0-3.8 3.6=100 HB3 PHE 106 + HB2 ARG 109 OK 34 52 65 99 5.4-7.0 3.0/3428=63, ~3429=48...(18) HD2 ARG 145 - HB2 ARG 109 poor 12 41 30 - 4.5-20.9 HA VAL 80 - HB2 ARG 109 far 9 63 15 - 5.8-9.1 HD3 ARG 145 - HB2 ARG 109 poor 9 43 20 - 3.6-21.6 HD2 ARG 109 - HB VAL 82 far 3 65 5 - 5.7-9.5 HA LEU 79 - HB2 ARG 109 far 0 66 0 - 6.8-10.2 HB2 TYR 70 - HB2 ARG 35 far 0 77 0 - 8.0-14.7 HB2 TYR 70 - HB VAL 82 far 0 99 0 - 8.4-10.6 HD3 ARG 145 - HB VAL 82 far 0 76 0 - 9.0-26.6 HB3 ASN 96 - HB2 ARG 109 far 0 43 0 - 9.0-21.0 HB3 ASN 96 - HB2 ARG 35 far 0 54 0 - 9.0-17.3 HB2 TYR 70 - HB2 ARG 109 far 0 63 0 - 9.5-13.8 HD2 ARG 145 - HB VAL 82 far 0 73 0 - 9.6-25.8 HB2 TRP 17 - HB2 ARG 35 far 0 58 0 - 9.7-26.1 Violated in 0 structures by 0.00 A. Peak 2479 from aliabs.peaks (7.63, 1.39, 30.17 ppm; 6.21 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 82 + HB VAL 82 OK 100 100 100 100 2.3-2.9 4.0=100 H LEU 66 + HB2 ARG 35 OK 21 79 50 54 3.5-8.9 11443/597=22...(9) H VAL 82 - HB2 ARG 109 poor 16 66 25 - 7.0-9.9 H LEU 97 - HB2 ARG 35 far 0 52 0 - 9.6-18.5 H LEU 97 - HB VAL 82 far 0 73 0 - 9.8-15.7 H LEU 97 - HB2 ARG 109 far 0 41 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 2480 from aliabs.peaks (2.99, 1.39, 30.17 ppm; 4.13 A): 2 out of 8 assignments used, quality = 1.00: * HA VAL 82 + HB VAL 82 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TYR 27 + HB2 ARG 35 OK 25 56 55 82 3.0-9.4 ~8044=19, ~11175=14...(18) HE3 LYS 36 - HB2 ARG 35 poor 20 39 50 - 2.9-8.3 HB2 ASP 30 - HB2 ARG 35 far 9 62 15 - 3.5-10.5 HA VAL 82 - HB2 ARG 109 far 0 66 0 - 6.7-10.0 HA VAL 71 - HB2 ARG 35 far 0 74 0 - 7.0-14.9 HB2 HIS 14 - HB2 ARG 35 far 0 65 0 - 7.7-24.7 HA VAL 71 - HB VAL 82 far 0 97 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2481 from aliabs.peaks (1.39, 1.39, 30.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 82 + HB VAL 82 OK 100 100 - 100 HB2 ARG 35 + HB2 ARG 35 OK 70 70 - 100 HB2 ARG 109 + HB2 ARG 109 OK 66 66 - 100 Peak 2482 from aliabs.peaks (-1.11, 1.39, 30.17 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 82 + HB2 ARG 109 OK 52 66 85 94 4.2-6.5 2487=40, 9989/11043=36...(24) Violated in 0 structures by 0.00 A. Peak 2483 from aliabs.peaks (0.44, 1.39, 30.17 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 82 + HB VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HB2 ARG 109 far 2 34 5 - 4.8-8.3 QD2 LEU 132 - HB VAL 82 far 0 63 0 - 6.1-7.6 QG2 VAL 82 - HB2 ARG 109 far 0 66 0 - 6.2-8.9 HG2 LYS 114 - HB2 ARG 109 far 0 61 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2485 from aliabs.peaks (7.63, -1.11, 18.38 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.7-3.8 4.0=100 H LEU 97 - QG1 VAL 82 far 0 73 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 2486 from aliabs.peaks (2.99, -1.11, 18.38 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.2-2.6 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2487 from aliabs.peaks (1.39, -1.11, 18.38 ppm; 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 82 + QG1 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 + QG1 VAL 82 OK 66 100 75 88 4.2-6.5 11043/9989=28, 2482=24...(25) HG2 LYS 86 - QG1 VAL 82 far 0 100 0 - 5.4-6.6 HB2 LEU 69 - QG1 VAL 82 far 0 99 0 - 6.6-8.7 HG3 LYS 93 - QG1 VAL 82 far 0 76 0 - 7.4-11.5 HG LEU 132 - QG1 VAL 82 far 0 93 0 - 7.9-10.3 HG LEU 116 - QG1 VAL 82 far 0 96 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2488 from aliabs.peaks (-1.11, -1.11, 18.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG1 VAL 82 OK 100 100 - 100 Peak 2489 from aliabs.peaks (0.44, -1.11, 18.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG1 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 63 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 2491 from aliabs.peaks (7.63, 0.44, 24.59 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.6-2.6 3.2=100 H LEU 97 - QG2 VAL 82 far 0 73 0 - 8.1-12.2 H LEU 66 - HG2 LYS 114 far 0 89 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2492 from aliabs.peaks (2.99, 0.44, 24.59 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.6 3.2=96, 2.9/6896=56...(27) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 2493 from aliabs.peaks (1.39, 0.44, 24.59 ppm; 3.15 A): 1 out of 13 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 116 - HG2 LYS 114 far 0 83 0 - 5.5-10.0 HB2 ARG 109 - QG2 VAL 82 far 0 100 0 - 6.2-8.9 HB3 ARG 49 - HG2 LYS 114 far 0 54 0 - 6.5-11.3 HB2 LEU 69 - QG2 VAL 82 far 0 99 0 - 7.3-8.7 HG2 LYS 86 - QG2 VAL 82 far 0 100 0 - 7.3-8.5 HG3 LYS 93 - QG2 VAL 82 far 0 76 0 - 7.7-11.8 HG LEU 132 - HG2 LYS 114 far 0 80 0 - 8.1-12.2 HG LEU 132 - QG2 VAL 82 far 0 93 0 - 8.3-10.1 HG2 ARG 49 - HG2 LYS 114 far 0 89 0 - 8.8-12.7 HB2 ARG 109 - HG2 LYS 114 far 0 90 0 - 8.9-11.8 HG LEU 116 - QG2 VAL 82 far 0 96 0 - 8.9-11.6 HB2 LEU 69 - HG2 LYS 114 far 0 87 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 2494 from aliabs.peaks (-1.11, 0.44, 24.59 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 82 + QG2 VAL 82 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2495 from aliabs.peaks (0.44, 0.44, 24.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 82 + QG2 VAL 82 OK 100 100 - 100 HG2 LYS 114 + HG2 LYS 114 OK 85 85 - 100 Peak 2496 from aliabs.peaks (7.90, 0.44, 24.59 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QG2 VAL 82 OK 100 100 100 100 3.5-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 2497 from aliabs.peaks (7.90, 3.67, 64.81 ppm; 6.01 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2498 from aliabs.peaks (3.67, 3.67, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HA ILE 83 OK 100 100 - 100 Peak 2499 from aliabs.peaks (1.77, 3.67, 64.81 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + HA ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 145 - HA ILE 83 far 0 81 0 - 6.4-21.3 HG LEU 95 - HA ILE 83 far 0 96 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 2500 from aliabs.peaks (0.86, 3.67, 64.81 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 83 + HA ILE 83 OK 100 100 100 100 2.3-2.6 2515=100, 2541/2539=49...(34) QG2 ILE 136 - HA ILE 83 far 0 60 0 - 5.3-9.2 QD1 LEU 64 - HA ILE 83 far 0 100 0 - 8.0-12.6 QD2 LEU 97 - HA ILE 83 far 0 93 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2501 from aliabs.peaks (1.32, 3.67, 64.81 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + HA ILE 83 OK 100 100 100 100 3.3-3.7 3.8=100 HG LEU 87 - HA ILE 83 far 0 97 0 - 5.7-9.0 HG LEU 79 - HA ILE 83 far 0 95 0 - 5.8-9.7 HG2 LYS 85 - HA ILE 83 far 0 95 0 - 5.9-7.4 QB ALA 104 - HA ILE 83 far 0 65 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2502 from aliabs.peaks (1.93, 3.67, 64.81 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 83 + HA ILE 83 OK 100 100 100 100 2.1-2.5 3.8=100 HB2 LYS 86 + HA ILE 83 OK 26 99 30 86 5.1-6.1 3.0/10011=52...(11) HB ILE 136 - HA ILE 83 far 0 99 0 - 7.0-10.6 HB3 LEU 132 - HA ILE 83 far 0 98 0 - 8.5-11.0 HB2 ARG 89 - HA ILE 83 far 0 100 0 - 9.1-11.4 HB3 ARG 89 - HA ILE 83 far 0 60 0 - 9.3-12.1 HB2 ARG 140 - HA ILE 83 far 0 100 0 - 9.8-14.4 HB3 LEU 69 - HA ILE 83 far 0 73 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2503 from aliabs.peaks (0.68, 3.67, 64.81 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 2.5-3.6 2539=100, 2541/2515=73...(27) QD2 LEU 64 - HA ILE 83 far 0 63 0 - 8.8-11.4 Violated in 1 structures by 0.00 A. Peak 2505 from aliabs.peaks (3.13, 1.77, 38.66 ppm; 4.80 A): 3 out of 7 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.5-3.3 2412=100, 8742/3.2=84...(25) HD2 ARG 109 + HB ILE 83 OK 76 85 90 100 4.0-7.4 ~10030=54, ~10009=52...(22) HA LEU 79 + HB ILE 83 OK 73 99 75 99 5.0-6.7 4.8/2412=56, 3.8/8736=52...(18) HD3 ARG 145 - HB ILE 83 far 5 92 5 - 5.7-23.7 HD2 ARG 145 - HB ILE 83 far 5 90 5 - 6.2-23.1 HA ALA 105 - HB ILE 83 far 0 65 0 - 8.7-10.7 HB3 PHE 106 - HB ILE 83 far 0 98 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2507 from aliabs.peaks (3.67, 1.77, 38.66 ppm; 6.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2508 from aliabs.peaks (1.77, 1.77, 38.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 83 + HB ILE 83 OK 100 100 - 100 Peak 2509 from aliabs.peaks (0.86, 1.77, 38.66 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 136 - HB ILE 83 far 3 60 5 - 5.2-8.3 QD1 LEU 64 - HB ILE 83 far 0 100 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2510 from aliabs.peaks (1.32, 1.77, 38.66 ppm; 5.11 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 79 + HB ILE 83 OK 85 95 90 100 4.2-7.6 2.1/8736=76, 2542/3.2=42...(28) HG2 LYS 85 + HB ILE 83 OK 32 95 40 84 6.1-8.4 10044/6924=40...(7) HG LEU 87 - HB ILE 83 far 0 97 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 2511 from aliabs.peaks (1.93, 1.77, 38.66 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 136 - HB ILE 83 far 0 99 0 - 5.7-9.0 HB3 LEU 132 - HB ILE 83 far 0 98 0 - 5.9-8.1 HB2 LYS 86 - HB ILE 83 far 0 99 0 - 7.9-8.8 HB2 PRO 118 - HB ILE 83 far 0 100 0 - 8.8-15.3 HB2 ARG 140 - HB ILE 83 far 0 100 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 2512 from aliabs.peaks (0.68, 1.77, 38.66 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 83 + HB ILE 83 OK 100 100 100 100 2.1-2.6 3.2=100 QD2 LEU 64 - HB ILE 83 far 0 63 0 - 9.7-12.3 HB3 LEU 116 - HB ILE 83 far 0 98 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2514 from aliabs.peaks (7.90, 0.86, 16.44 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2515 from aliabs.peaks (3.67, 0.86, 16.44 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.6 2500=98, 2539/2541=46...(34) Violated in 0 structures by 0.00 A. Peak 2516 from aliabs.peaks (1.77, 0.86, 16.44 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 145 - QG2 ILE 83 far 0 81 0 - 4.7-16.4 HG LEU 95 - QG2 ILE 83 far 0 96 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2517 from aliabs.peaks (0.86, 0.86, 16.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 83 + QG2 ILE 83 OK 100 100 - 100 Peak 2518 from aliabs.peaks (1.32, 0.86, 16.44 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 79 - QG2 ILE 83 far 0 95 0 - 4.9-7.9 HG2 LYS 85 - QG2 ILE 83 far 0 95 0 - 5.9-7.4 HG LEU 87 - QG2 ILE 83 far 0 97 0 - 6.9-9.6 QB ALA 104 - QG2 ILE 83 far 0 65 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2519 from aliabs.peaks (1.93, 0.86, 16.44 ppm; 3.50 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 2.3-2.7 3.2=100 HB ILE 136 + QG2 ILE 83 OK 69 99 70 99 3.6-6.7 3.0/10658=46...(44) HB2 LYS 86 - QG2 ILE 83 far 0 99 0 - 5.7-6.7 HB2 ARG 140 - QG2 ILE 83 far 0 100 0 - 5.9-9.8 HB3 LEU 132 - QG2 ILE 83 far 0 98 0 - 5.9-7.9 HB2 PRO 118 - QG2 ILE 83 far 0 100 0 - 8.5-13.9 HB3 LEU 69 - QG2 ILE 83 far 0 73 0 - 9.3-11.7 HB2 ARG 89 - QG2 ILE 83 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2520 from aliabs.peaks (0.68, 0.86, 16.44 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 83 + QG2 ILE 83 OK 100 100 100 100 1.9-3.3 2541=100, 2.1/2518=45...(29) QD2 LEU 64 - QG2 ILE 83 far 0 63 0 - 7.9-10.4 HB3 LEU 116 - QG2 ILE 83 far 0 98 0 - 9.1-13.1 Violated in 19 structures by 0.50 A. Peak 2523 from aliabs.peaks (3.67, 1.32, 27.86 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + HG12 ILE 83 OK 100 100 100 100 3.3-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2524 from aliabs.peaks (1.77, 1.32, 27.86 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 ARG 145 - HG12 ILE 83 far 0 81 0 - 6.8-20.2 HG LEU 95 - HG12 ILE 83 far 0 96 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 2525 from aliabs.peaks (0.86, 1.32, 27.86 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 ILE 136 + HG12 ILE 83 OK 48 60 80 100 3.3-6.5 2.3/11137=53, ~10003=47...(43) QD1 LEU 64 - HG12 ILE 83 far 0 100 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 2526 from aliabs.peaks (1.32, 1.32, 27.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 83 + HG12 ILE 83 OK 100 100 - 100 Peak 2527 from aliabs.peaks (1.93, 1.32, 27.86 ppm; 5.10 A): 3 out of 7 assignments used, quality = 1.00: * HG13 ILE 83 + HG12 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 136 + HG12 ILE 83 OK 75 99 75 100 4.1-7.4 2.9/11137=74...(40) HB3 LEU 132 + HG12 ILE 83 OK 44 98 45 100 5.3-8.5 ~10004=67, 3.2/11152=61...(22) HB2 LYS 86 - HG12 ILE 83 far 0 99 0 - 8.3-9.5 HB2 PRO 118 - HG12 ILE 83 far 0 100 0 - 8.5-14.6 HB3 LEU 69 - HG12 ILE 83 far 0 73 0 - 8.7-11.8 HB2 ARG 140 - HG12 ILE 83 far 0 100 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 2528 from aliabs.peaks (0.68, 1.32, 27.86 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG12 ILE 83 far 0 63 0 - 7.9-10.5 HB3 LEU 116 - HG12 ILE 83 far 0 98 0 - 8.0-13.1 Violated in 0 structures by 0.00 A. Peak 2531 from aliabs.peaks (3.67, 1.93, 27.86 ppm; 6.77 A): 2 out of 8 assignments used, quality = 1.00: * HA ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.5 3.8=100 HA ILE 83 + HB2 LYS 86 OK 71 71 100 100 5.1-6.1 10011/3.0=100...(13) HA THR 92 - HG3 PRO 12 poor 13 54 25 - 6.6-21.1 HA THR 92 - HG2 PRO 12 far 4 29 15 - 7.2-19.3 HA2 GLY 94 - HG3 PRO 12 far 4 39 10 - 7.5-25.1 HA2 GLY 94 - HG2 PRO 12 far 1 20 5 - 6.7-23.4 HA THR 92 - HG13 ILE 83 far 0 97 0 - 9.2-13.0 HA THR 92 - HB2 LYS 86 far 0 66 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2532 from aliabs.peaks (1.77, 1.93, 27.86 ppm; 4.89 A): 3 out of 24 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 52 52 100 100 2.3-3.0 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 27 27 100 100 2.3-3.0 2.3=100 HB3 MET 59 - HG3 PRO 12 poor 20 56 35 - 4.7-14.2 HB3 ARG 145 - HB2 LYS 86 poor 10 50 20 - 3.9-23.1 HB3 MET 59 - HG2 PRO 12 poor 6 30 20 - 5.0-12.5 HG LEU 95 - HG3 PRO 12 far 3 52 5 - 6.3-21.7 HB3 ARG 55 - HG2 PRO 12 far 1 27 5 - 5.8-19.3 HG LEU 95 - HG2 PRO 12 far 1 27 5 - 6.0-20.9 HB3 ARG 55 - HG3 PRO 12 far 0 52 0 - 6.6-20.1 HB3 ARG 145 - HG13 ILE 83 far 0 81 0 - 6.8-20.7 HG2 PRO 57 - HG3 PRO 12 far 0 28 0 - 6.8-18.7 HB3 ARG 35 - HG3 PRO 12 far 0 58 0 - 7.6-27.3 HB ILE 83 - HB2 LYS 86 far 0 71 0 - 7.9-8.8 HG LEU 95 - HG13 ILE 83 far 0 96 0 - 8.2-15.3 HB3 ARG 35 - HG2 PRO 12 far 0 31 0 - 8.4-26.1 HG LEU 66 - HG3 PRO 12 far 0 54 0 - 8.5-21.2 HB3 ARG 145 - HG2 PRO 52 far 0 37 0 - 8.7-30.6 HG LEU 66 - HG2 PRO 12 far 0 29 0 - 9.0-22.9 HB3 ARG 145 - HG3 PRO 12 far 0 40 0 - 9.2-35.5 HG LEU 72 - HG2 PRO 12 far 0 27 0 - 9.3-26.9 HB3 ARG 145 - HG2 PRO 12 far 0 21 0 - 9.4-34.8 HG LEU 72 - HG3 PRO 12 far 0 51 0 - 9.5-28.6 HG LEU 39 - HG3 PRO 12 far 0 58 0 - 9.7-26.5 Violated in 0 structures by 0.00 A. Peak 2533 from aliabs.peaks (0.86, 1.93, 27.86 ppm; 4.26 A): 2 out of 18 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.3-2.7 3.2=100 QG2 ILE 136 + HG13 ILE 83 OK 36 60 60 100 3.9-7.8 ~10003=52, ~10023=51...(38) QD2 LEU 97 - HG3 PRO 12 poor 15 50 30 - 3.9-14.4 QG2 ILE 83 - HB2 LYS 86 far 11 71 15 - 5.7-6.7 QD2 LEU 97 - HG2 PRO 12 poor 7 26 25 - 4.5-12.9 QD1 ILE 101 - HG3 PRO 12 poor 6 28 20 - 2.1-14.6 QG2 ILE 101 - HG3 PRO 12 far 5 31 15 - 1.9-16.3 QG2 ILE 56 - HG3 PRO 12 far 3 34 10 - 4.8-14.3 QD1 LEU 64 - HG3 PRO 12 far 0 58 0 - 5.9-15.5 QD1 LEU 64 - HG2 PRO 12 far 0 31 0 - 6.8-14.4 QD1 LEU 64 - HG13 ILE 83 far 0 100 0 - 7.1-11.3 QD2 LEU 97 - HB2 LYS 86 far 0 61 0 - 7.8-12.0 QG2 ILE 101 - HB2 LYS 86 far 0 39 0 - 8.0-12.8 QG2 ILE 136 - HB2 LYS 86 far 0 36 0 - 8.3-13.1 QD1 LEU 64 - HB2 LYS 86 far 0 71 0 - 8.8-14.9 QD1 ILE 101 - HB2 LYS 86 far 0 36 0 - 9.0-12.7 QG2 ILE 136 - HG2 PRO 52 far 0 26 0 - 9.1-14.8 QD2 LEU 97 - HG13 ILE 83 far 0 93 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 2534 from aliabs.peaks (1.32, 1.93, 27.86 ppm; 4.38 A): 2 out of 14 assignments used, quality = 1.00: * HG12 ILE 83 + HG13 ILE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 + HG13 ILE 83 OK 42 95 45 99 4.2-8.2 2542/2.1=43, ~8736=37...(31) QB ALA 60 - HG2 PRO 12 poor 13 24 55 - 1.7-11.7 QB ALA 60 - HG3 PRO 12 poor 10 46 60 34 3.1-12.8 8312/2.3=7, 9852/2.3=6...(8) HG3 LYS 24 - HG3 PRO 12 far 5 47 10 - 3.4-27.1 HG2 LYS 85 - HB2 LYS 86 far 3 63 5 - 5.2-8.2 HG3 LYS 24 - HG2 PRO 12 far 2 25 10 - 4.2-25.4 QB ALA 104 - HB2 LYS 86 far 2 39 5 - 5.8-8.5 QB ALA 104 - HG3 PRO 12 far 2 31 5 - 5.7-15.8 HG LEU 87 - HB2 LYS 86 far 0 66 0 - 6.0-8.4 HG LEU 87 - HG13 ILE 83 far 0 97 0 - 7.3-10.3 HG2 LYS 85 - HG13 ILE 83 far 0 95 0 - 7.5-9.1 HG12 ILE 83 - HB2 LYS 86 far 0 71 0 - 8.3-9.5 QB ALA 104 - HG13 ILE 83 far 0 65 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2535 from aliabs.peaks (1.93, 1.93, 27.86 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG13 ILE 83 + HG13 ILE 83 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 69 69 - 100 HG3 PRO 12 + HG3 PRO 12 OK 57 57 - 100 HG2 PRO 52 + HG2 PRO 52 OK 50 50 - 100 HG2 PRO 12 + HG2 PRO 12 OK 22 22 - 100 Peak 2536 from aliabs.peaks (0.68, 1.93, 27.86 ppm; 4.21 A): 1 out of 10 assignments used, quality = 1.00: * QD1 ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 64 - HG3 PRO 12 far 1 30 5 - 4.9-15.5 QD1 ILE 83 - HB2 LYS 86 far 0 71 0 - 6.9-8.0 QD2 LEU 64 - HG13 ILE 83 far 0 63 0 - 7.3-10.1 QD2 LEU 39 - HG3 PRO 12 far 0 49 0 - 7.9-21.5 QD2 LEU 66 - HG3 PRO 12 far 0 57 0 - 7.9-19.4 QD2 LEU 66 - HG2 PRO 12 far 0 30 0 - 8.8-20.8 HB3 LEU 116 - HG13 ILE 83 far 0 98 0 - 8.9-13.3 QD2 LEU 39 - HG2 PRO 12 far 0 25 0 - 9.3-21.3 QD2 LEU 66 - HG2 PRO 52 far 0 52 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2538 from aliabs.peaks (7.90, 0.68, 15.18 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 83 + QD1 ILE 83 OK 100 100 100 100 1.6-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 2539 from aliabs.peaks (3.67, 0.68, 15.18 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.5-3.6 2503=85, 2515/2541=67...(27) HA THR 92 - QD1 ILE 83 far 0 97 0 - 7.7-11.0 HA2 GLY 94 - QD1 ILE 83 far 0 78 0 - 9.7-14.0 Violated in 1 structures by 0.01 A. Peak 2540 from aliabs.peaks (1.77, 0.68, 15.18 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.6 3.2=100 HG LEU 95 - QD1 ILE 83 far 0 96 0 - 6.3-12.0 HB3 ARG 145 - QD1 ILE 83 far 0 81 0 - 7.3-18.8 HG2 PRO 57 - QD1 ILE 83 far 0 60 0 - 8.8-11.5 HG LEU 72 - QD1 ILE 83 far 0 95 0 - 9.0-12.1 HG LEU 66 - QD1 ILE 83 far 0 97 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2541 from aliabs.peaks (0.86, 0.68, 15.18 ppm; 2.69 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 83 + QD1 ILE 83 OK 100 100 100 100 1.9-3.3 2520=100, 2518/2.1=46...(29) QG2 ILE 136 - QD1 ILE 83 far 3 60 5 - 3.5-6.5 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 5.9-9.3 QD2 LEU 97 - QD1 ILE 83 far 0 93 0 - 8.3-11.8 QD1 ILE 101 - QD1 ILE 83 far 0 60 0 - 9.3-11.8 QG2 ILE 101 - QD1 ILE 83 far 0 65 0 - 9.5-13.0 QG2 ILE 56 - QD1 ILE 83 far 0 71 0 - 9.6-11.8 Violated in 19 structures by 0.46 A. Peak 2542 from aliabs.peaks (1.32, 0.68, 15.18 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 79 + QD1 ILE 83 OK 82 95 95 92 1.7-5.2 3.0/10022=22, ~8736=17...(31) HG LEU 87 - QD1 ILE 83 far 0 97 0 - 5.7-9.3 HG2 LYS 85 - QD1 ILE 83 far 0 95 0 - 5.9-8.0 QB ALA 104 - QD1 ILE 83 far 0 65 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 2543 from aliabs.peaks (1.93, 0.68, 15.18 ppm; 3.35 A): 1 out of 10 assignments used, quality = 1.00: * HG13 ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 132 - QD1 ILE 83 far 15 98 15 - 4.4-6.3 HB ILE 136 - QD1 ILE 83 far 5 99 5 - 4.0-7.7 HB2 PRO 118 - QD1 ILE 83 far 0 100 0 - 6.1-12.1 HB3 LEU 69 - QD1 ILE 83 far 0 73 0 - 6.4-9.1 HB2 ARG 140 - QD1 ILE 83 far 0 100 0 - 6.7-11.5 HB2 LYS 86 - QD1 ILE 83 far 0 99 0 - 6.9-8.0 QE MET 68 - QD1 ILE 83 far 0 93 0 - 8.9-10.6 HB2 ARG 89 - QD1 ILE 83 far 0 100 0 - 9.0-11.6 HB3 ARG 89 - QD1 ILE 83 far 0 60 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2544 from aliabs.peaks (0.68, 0.68, 15.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + QD1 ILE 83 OK 100 100 - 100 Peak 2547 from aliabs.peaks (4.43, 4.43, 55.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HA ASN 84 OK 100 100 - 100 Peak 2548 from aliabs.peaks (2.72, 4.43, 55.60 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 84 + HA ASN 84 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 60 0 - 8.6-13.5 HG3 MET 113 - HA ASN 84 far 0 73 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 2549 from aliabs.peaks (2.79, 4.43, 55.60 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HA ASN 84 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASN 139 - HA ASN 84 far 5 97 5 - 4.7-12.9 Violated in 0 structures by 0.00 A. Peak 2553 from aliabs.peaks (4.03, 2.72, 37.77 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HB2 ASN 84 OK 100 100 100 100 2.4-4.0 2439=100, 2561/1.8=77...(12) Violated in 0 structures by 0.00 A. Peak 2555 from aliabs.peaks (4.43, 2.72, 37.77 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HB2 ASN 84 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2556 from aliabs.peaks (2.72, 2.72, 37.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 84 + HB2 ASN 84 OK 100 100 - 100 Peak 2557 from aliabs.peaks (2.79, 2.72, 37.77 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB2 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 139 - HB2 ASN 84 far 0 97 0 - 7.3-15.4 Violated in 0 structures by 0.00 A. Peak 2561 from aliabs.peaks (4.03, 2.79, 37.77 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 2.5-5.1 2439/1.8=82...(11) HA LYS 123 - HB3 TYR 119 far 4 76 5 - 5.5-8.0 HA GLU 122 - HB3 TYR 119 far 0 61 0 - 5.7-8.0 HA LYS 114 - HB3 TYR 119 far 0 39 0 - 8.1-11.1 HA GLU 37 - HB3 TYR 119 far 0 76 0 - 9.1-14.7 Violated in 6 structures by 0.17 A. Peak 2563 from aliabs.peaks (4.43, 2.79, 37.77 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 84 + HB3 ASN 84 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 40 - HB3 TYR 119 far 0 72 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2564 from aliabs.peaks (2.72, 2.79, 37.77 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ASN 84 + HB3 ASN 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 46 - HB3 TYR 119 far 8 76 10 - 4.1-10.1 HB3 GLU 120 - HB3 TYR 119 lone 6 76 45 18 3.9-6.9 4.6/2568=7, ~2820=7...(4) HB3 TYR 70 - HB3 TYR 119 far 0 75 0 - 5.0-9.2 HB3 CYS 121 - HB3 TYR 119 far 0 65 0 - 6.5-8.9 HG3 MET 113 - HB3 TYR 119 far 0 49 0 - 7.7-12.4 HB3 PHE 43 - HB3 TYR 119 far 0 54 0 - 9.1-11.8 HG3 MET 113 - HB3 ASN 84 far 0 73 0 - 9.2-13.7 HB3 ASP 40 - HB3 TYR 119 far 0 39 0 - 9.8-13.0 HB2 ASP 137 - HB3 ASN 84 far 0 60 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2565 from aliabs.peaks (2.79, 2.79, 37.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 84 + HB3 ASN 84 OK 100 100 - 100 HB3 TYR 119 + HB3 TYR 119 OK 70 70 - 100 Peak 2570 from aliabs.peaks (4.23, 4.23, 55.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HA LYS 85 OK 100 100 - 100 Peak 2571 from aliabs.peaks (1.72, 4.23, 55.53 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.2-2.4 2.9=100 HD2 LYS 86 + HA LYS 85 OK 55 87 70 91 4.8-5.4 3.0/10053=31...(15) HB3 GLU 81 - HA LYS 85 far 0 99 0 - 6.1-8.5 HB2 GLU 81 - HA LYS 85 far 0 83 0 - 7.2-8.5 HB3 ARG 144 - HA LYS 85 far 0 97 0 - 8.1-27.1 HG3 ARG 89 - HA LYS 85 far 0 99 0 - 9.3-12.9 HB3 ARG 109 - HA LYS 85 far 0 100 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2572 from aliabs.peaks (1.86, 4.23, 55.53 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 99 0 - 7.5-11.4 HB2 ARG 144 - HA LYS 85 far 0 99 0 - 7.5-28.2 Violated in 0 structures by 0.00 A. Peak 2573 from aliabs.peaks (1.33, 4.23, 55.53 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.6-4.1 2605=100, 1.8/2574=69...(44) HG LEU 87 - HA LYS 85 far 8 76 10 - 4.4-7.7 HD3 LYS 76 - HA LYS 85 far 0 71 0 - 8.1-11.3 HG12 ILE 83 - HA LYS 85 far 0 95 0 - 8.8-9.8 Violated in 7 structures by 0.23 A. Peak 2574 from aliabs.peaks (1.53, 4.23, 55.53 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.1-3.9 2616=100, 1.8/2573=86...(45) QB ALA 135 - HA LYS 85 far 0 98 0 - 6.7-8.7 HG3 LYS 76 - HA LYS 85 far 0 100 0 - 8.3-10.5 HD2 LYS 76 - HA LYS 85 far 0 92 0 - 8.3-10.7 Violated in 11 structures by 0.06 A. Peak 2575 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 85 + HA LYS 85 OK 100 100 100 100 4.2-5.4 3.0/2573=74, 3.0/2616=68...(44) HD3 LYS 85 + HA LYS 85 OK 99 99 100 100 3.4-5.3 3.0/2573=74, 3.0/2616=68...(43) HG3 ARG 145 - HA LYS 85 far 0 100 0 - 5.9-26.7 QB ALA 135 - HA LYS 85 far 0 63 0 - 6.7-8.7 HG2 ARG 145 - HA LYS 85 far 0 100 0 - 6.8-27.0 HD2 LYS 76 - HA LYS 85 far 0 78 0 - 8.3-10.7 HG3 ARG 109 - HA LYS 85 far 0 96 0 - 8.6-12.8 HG2 ARG 109 - HA LYS 85 far 0 100 0 - 8.8-12.7 Violated in 15 structures by 0.24 A. Peak 2576 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.4-5.3 3.0/2573=73, 3.0/2616=66...(43) HD2 LYS 85 + HA LYS 85 OK 99 99 100 100 4.2-5.4 3.0/2573=73, 3.0/2616=66...(44) HG3 ARG 145 - HA LYS 85 far 0 99 0 - 5.9-26.7 HG2 ARG 145 - HA LYS 85 far 0 99 0 - 6.8-27.0 HG3 ARG 109 - HA LYS 85 far 0 100 0 - 8.6-12.8 HG2 ARG 109 - HA LYS 85 far 0 96 0 - 8.8-12.7 Violated in 15 structures by 0.28 A. Peak 2577 from aliabs.peaks (2.95, 4.23, 55.53 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-6.0 5.8=100 HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.1-5.2 5.8=100 Violated in 0 structures by 0.00 A. Peak 2578 from aliabs.peaks (2.94, 4.23, 55.53 ppm; 5.78 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.1-5.2 5.8=98, 3.5/2573=98...(43) HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.8-6.0 5.8=98, 3.5/2573=98...(43) Violated in 0 structures by 0.00 A. Peak 2580 from aliabs.peaks (2.99, 1.72, 31.43 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: * HA VAL 82 + HB2 LYS 85 OK 99 100 100 99 4.3-5.3 6949/2581=64, 2476=53...(14) Violated in 6 structures by 0.08 A. Peak 2582 from aliabs.peaks (4.23, 1.72, 31.43 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 2583 from aliabs.peaks (1.72, 1.72, 31.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 85 + HB2 LYS 85 OK 100 100 - 100 Peak 2584 from aliabs.peaks (1.86, 1.72, 31.43 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 76 - HB2 LYS 85 far 0 99 0 - 5.8-9.4 HB2 ARG 144 - HB2 LYS 85 far 0 99 0 - 9.7-29.7 Violated in 0 structures by 0.00 A. Peak 2585 from aliabs.peaks (1.33, 1.72, 31.43 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.4-2.9 3.0=100 HG LEU 87 + HB2 LYS 85 OK 68 76 90 100 3.1-6.4 2.1/10038=49, ~8904=40...(46) HD3 LYS 76 - HB2 LYS 85 far 0 71 0 - 6.4-9.8 HG12 ILE 83 - HB2 LYS 85 far 0 95 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2586 from aliabs.peaks (1.53, 1.72, 31.43 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 76 - HB2 LYS 85 far 0 100 0 - 6.8-8.8 HD2 LYS 76 - HB2 LYS 85 far 0 92 0 - 7.0-9.3 QB ALA 135 - HB2 LYS 85 far 0 98 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2587 from aliabs.peaks (1.57, 1.72, 31.43 ppm; 4.25 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.4-3.8 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.2-3.7 3.6=100 HD2 LYS 76 - HB2 LYS 85 far 0 78 0 - 7.0-9.3 QB ALA 135 - HB2 LYS 85 far 0 63 0 - 7.7-9.7 HG3 ARG 145 - HB2 LYS 85 far 0 100 0 - 8.2-27.9 HG2 ARG 145 - HB2 LYS 85 far 0 100 0 - 8.8-28.3 HG2 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.8-14.1 HG3 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2588 from aliabs.peaks (1.57, 1.72, 31.43 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.2-3.7 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.4-3.8 3.6=100 HG3 ARG 145 - HB2 LYS 85 far 0 99 0 - 8.2-27.9 HG2 ARG 145 - HB2 LYS 85 far 0 99 0 - 8.8-28.3 HG2 ARG 109 - HB2 LYS 85 far 0 96 0 - 9.8-14.1 HG3 ARG 109 - HB2 LYS 85 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2594 from aliabs.peaks (4.23, 1.86, 31.43 ppm; 4.62 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.7-3.0 2.9=100 HA PHE 45 + HB2 LYS 48 OK 65 65 100 99 3.1-4.9 8186/2.9=58, 6431/3.8=54...(11) HA PHE 45 + HB3 LYS 48 OK 57 58 100 99 2.8-4.3 8186/2.9=58, 6431/3.8=54...(14) HA2 GLY 50 - HB2 LYS 48 far 0 49 0 - 6.8-7.8 HA2 GLY 50 - HB3 LYS 48 far 0 43 0 - 7.1-8.2 HA LYS 85 - HB3 LYS 76 far 0 91 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 2595 from aliabs.peaks (1.72, 1.86, 31.43 ppm; 3.41 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 81 - HB3 LYS 76 poor 18 70 50 53 3.7-8.5 707=16, 10061/8891=11...(12) HB3 GLU 81 - HB3 LYS 85 far 10 99 10 - 4.5-7.7 HB3 GLU 81 - HB3 LYS 76 far 4 87 5 - 4.3-8.9 HB2 ARG 49 - HB2 LYS 48 far 0 51 0 - 5.1-6.7 HB2 GLU 81 - HB3 LYS 85 far 0 83 0 - 5.3-7.4 HD2 LYS 86 - HB3 LYS 85 far 0 87 0 - 5.3-6.5 HB2 ARG 49 - HB3 LYS 48 far 0 44 0 - 5.4-7.1 HB2 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.8-9.4 HB3 LEU 95 - HB3 LYS 76 far 0 77 0 - 6.9-16.4 HD2 LYS 93 - HB3 LYS 76 far 0 83 0 - 7.0-16.9 HG3 ARG 89 - HB3 LYS 85 far 0 99 0 - 8.6-11.8 HB3 ARG 109 - HB3 LYS 85 far 0 100 0 - 9.3-12.5 HD2 LYS 86 - HB3 LYS 76 far 0 74 0 - 9.3-12.1 HG3 ARG 89 - HB3 LYS 76 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2596 from aliabs.peaks (1.86, 1.86, 31.43 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HB3 LYS 85 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 88 88 - 100 HB2 LYS 48 + HB2 LYS 48 OK 74 74 - 100 HB3 LYS 48 + HB3 LYS 48 OK 62 62 - 100 Peak 2597 from aliabs.peaks (1.33, 1.86, 31.43 ppm; 4.26 A): 5 out of 13 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 87 + HB3 LYS 85 OK 72 76 95 100 1.6-6.3 2.1/8891=46, 2.1/8897=41...(36) HD3 LYS 76 + HB3 LYS 76 OK 58 58 100 100 3.5-4.2 3.5=100 HG LEU 87 + HB3 LYS 76 OK 57 63 90 100 2.6-6.6 2.1/8891=46, 2.1/8897=39...(36) HG2 LYS 85 + HB3 LYS 76 OK 31 91 40 86 3.7-10.6 1.8/2618=23...(22) HB3 ARG 49 - HB3 LYS 48 poor 16 32 75 65 5.2-6.7 6465/4.3=34, 4.7/8191=20...(11) HD3 LYS 76 - HB3 LYS 85 far 11 71 15 - 5.3-9.3 HB3 ARG 49 - HB2 LYS 48 far 4 37 10 - 5.2-6.7 HG12 ILE 83 - HB3 LYS 85 far 0 95 0 - 8.0-9.9 HG12 ILE 83 - HB3 LYS 76 far 0 82 0 - 8.2-13.1 HG LEU 79 - HB3 LYS 85 far 0 68 0 - 9.2-13.3 HG LEU 79 - HB3 LYS 76 far 0 56 0 - 9.2-12.3 HG3 LYS 24 - HB3 LYS 76 far 0 49 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 2598 from aliabs.peaks (1.53, 1.86, 31.43 ppm; 5.11 A): 6 out of 13 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 90 90 100 100 2.2-2.7 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 79 79 100 100 3.5-4.2 3.5=100 HG3 LYS 76 + HB3 LYS 85 OK 56 100 60 93 5.5-7.6 3.0/2253=34...(23) HG3 LYS 85 + HB3 LYS 76 OK 47 91 55 95 4.1-9.6 2618=27, ~2253=25...(23) HD2 LYS 76 + HB3 LYS 85 OK 33 92 40 90 5.6-8.4 3.5/2253=31...(25) QB ALA 135 - HB3 LYS 85 far 0 98 0 - 6.8-9.2 HG2 LYS 93 - HB3 LYS 76 far 0 84 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 70 0 - 8.0-11.5 QB ALA 135 - HB3 LYS 76 far 0 87 0 - 8.6-12.6 HB2 GLU 122 - HB3 LYS 48 far 0 66 0 - 9.5-12.6 HB2 GLU 122 - HB2 LYS 48 far 0 74 0 - 9.9-13.7 HB3 LEU 79 - HB3 LYS 85 far 0 83 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2599 from aliabs.peaks (1.57, 1.86, 31.43 ppm; 5.04 A): 6 out of 19 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.6-4.2 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.3-3.9 3.6=100 HD2 LYS 76 + HB3 LYS 76 OK 65 65 100 100 3.5-4.2 3.5=100 HD3 LYS 85 + HB3 LYS 76 OK 50 87 65 88 2.4-9.2 3.0/2618=23, 1.8/2629=15...(20) HD2 LYS 85 + HB3 LYS 76 OK 44 91 55 89 2.4-8.7 3.0/2618=23, 2629=16...(22) HD2 LYS 76 + HB3 LYS 85 OK 24 78 35 88 5.6-8.4 3.5/2253=30...(26) QB ALA 135 - HB3 LYS 85 far 0 63 0 - 6.8-9.2 HB2 LEU 126 - HB3 LYS 76 far 0 90 0 - 7.3-12.3 HG2 LYS 93 - HB3 LYS 76 far 0 56 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 75 0 - 8.0-11.5 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 8.0-10.9 HG2 ARG 145 - HB3 LYS 85 far 0 100 0 - 8.2-27.4 HG3 ARG 145 - HB3 LYS 85 far 0 100 0 - 8.5-27.5 HG2 ARG 109 - HB3 LYS 85 far 0 100 0 - 8.5-13.0 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 8.6-12.6 HG3 ARG 109 - HB3 LYS 85 far 0 96 0 - 8.8-12.8 HG3 ARG 124 - HB3 LYS 76 far 0 75 0 - 9.9-14.3 HB2 LEU 79 - HB3 LYS 85 far 0 60 0 - 9.9-12.4 HB3 LEU 79 - HB3 LYS 85 far 0 89 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2600 from aliabs.peaks (1.57, 1.86, 31.43 ppm; 4.97 A): 4 out of 14 assignments used, quality = 1.00: * HD3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.3-3.9 3.6=100 HD2 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.6-4.2 3.6=100 HD3 LYS 85 + HB3 LYS 76 OK 51 91 65 87 2.4-9.2 3.0/2618=23, 1.8/2629=15...(20) HD2 LYS 85 + HB3 LYS 76 OK 42 87 55 87 2.4-8.7 3.0/2618=23, 2629=16...(22) HB2 LEU 126 - HB3 LYS 76 far 0 89 0 - 7.3-12.3 HB3 LEU 79 - HB3 LYS 76 far 0 58 0 - 8.0-11.5 HB2 LEU 79 - HB3 LYS 76 far 0 67 0 - 8.0-10.9 HG2 ARG 145 - HB3 LYS 85 far 0 99 0 - 8.2-27.4 HG3 ARG 145 - HB3 LYS 85 far 0 99 0 - 8.5-27.5 HG2 ARG 109 - HB3 LYS 85 far 0 96 0 - 8.5-13.0 HG3 ARG 109 - HB3 LYS 85 far 0 100 0 - 8.8-12.8 HG3 ARG 124 - HB3 LYS 76 far 0 87 0 - 9.9-14.3 HB2 LEU 79 - HB3 LYS 85 far 0 81 0 - 9.9-12.4 HB3 LEU 79 - HB3 LYS 85 far 0 71 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2601 from aliabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 8 out of 14 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=100 HE2 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.4-5.1 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 3.1-5.3 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 67 91 80 93 3.7-9.2 3.5/2618=27, ~2257=20...(19) HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.3-4.4 4.9=100 HE3 LYS 85 + HB3 LYS 76 OK 58 89 70 93 3.8-10.6 3.5/2618=27, ~2257=20...(19) HB2 TYR 119 - HB2 LYS 48 far 10 67 15 - 7.2-15.5 HE3 LYS 93 - HB3 LYS 76 far 4 87 5 - 8.3-16.9 HB2 TYR 115 - HB2 LYS 48 far 4 74 5 - 8.0-14.0 HB2 TYR 119 - HB3 LYS 48 lone 1 59 45 2 6.9-13.9 HE2 LYS 93 - HB3 LYS 76 far 0 91 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 66 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2602 from aliabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 8 out of 14 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 3.1-5.3 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 72 72 100 100 2.4-5.1 4.9=100 HE2 LYS 85 + HB3 LYS 76 OK 66 89 80 93 3.7-9.2 3.5/2618=27, ~2257=20...(19) HE3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 63 63 100 100 2.3-4.4 4.9=100 HE3 LYS 85 + HB3 LYS 76 OK 59 91 70 93 3.8-10.6 3.5/2618=27, ~2257=20...(19) HB2 TYR 119 - HB2 LYS 48 far 11 72 15 - 7.2-15.5 HE3 LYS 93 - HB3 LYS 76 far 4 90 5 - 8.3-16.9 HB2 TYR 115 - HB2 LYS 48 far 4 72 5 - 8.0-14.0 HB2 TYR 119 - HB3 LYS 48 lone 1 63 45 2 6.9-13.9 HE2 LYS 93 - HB3 LYS 76 far 0 89 0 - 9.2-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 63 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2605 from aliabs.peaks (4.23, 1.33, 25.93 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.6-4.1 2573=100, 2574/1.8=69...(44) Violated in 7 structures by 0.23 A. Peak 2606 from aliabs.peaks (1.72, 1.33, 25.93 ppm; 3.53 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 GLU 81 + HG2 LYS 85 OK 57 99 60 96 3.3-7.0 3.0/10042=35, ~10043=22...(33) HB2 GLU 81 + HG2 LYS 85 OK 36 83 45 97 3.4-8.2 3.0/10042=35, ~10043=22...(40) HD2 LYS 86 - HG2 LYS 85 far 0 87 0 - 5.6-7.0 HG3 ARG 89 - HG2 LYS 85 far 0 99 0 - 9.2-14.1 HB3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2607 from aliabs.peaks (1.86, 1.33, 25.93 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HG2 LYS 85 poor 20 99 20 - 3.7-10.6 HB3 LEU 126 - HG2 LYS 85 far 0 100 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2608 from aliabs.peaks (1.33, 1.33, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 85 + HG2 LYS 85 OK 100 100 - 100 Peak 2609 from aliabs.peaks (1.53, 1.33, 25.93 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 76 - HG2 LYS 85 far 0 92 0 - 4.6-9.2 HG3 LYS 76 - HG2 LYS 85 far 0 100 0 - 4.7-9.7 QB ALA 135 - HG2 LYS 85 far 0 98 0 - 5.9-9.2 HB3 LEU 79 - HG2 LYS 85 far 0 83 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2610 from aliabs.peaks (1.57, 1.33, 25.93 ppm; 3.29 A): 2 out of 11 assignments used, quality = 1.00: * HD2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 76 - HG2 LYS 85 far 4 78 5 - 4.6-9.2 QB ALA 135 - HG2 LYS 85 far 0 63 0 - 5.9-9.2 HG3 ARG 145 - HG2 LYS 85 far 0 100 0 - 8.1-27.4 HG2 ARG 109 - HG2 LYS 85 far 0 100 0 - 8.9-13.2 HG2 ARG 145 - HG2 LYS 85 far 0 100 0 - 9.1-27.3 HB3 LEU 79 - HG2 LYS 85 far 0 89 0 - 9.2-12.6 HG3 ARG 109 - HG2 LYS 85 far 0 96 0 - 9.4-13.5 HB2 LEU 126 - HG2 LYS 85 far 0 100 0 - 9.4-13.8 HB2 LEU 79 - HG2 LYS 85 far 0 60 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2611 from aliabs.peaks (1.57, 1.33, 25.93 ppm; 3.26 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 145 - HG2 LYS 85 far 0 99 0 - 8.1-27.4 HG2 ARG 109 - HG2 LYS 85 far 0 96 0 - 8.9-13.2 HG2 ARG 145 - HG2 LYS 85 far 0 99 0 - 9.1-27.3 HB3 LEU 79 - HG2 LYS 85 far 0 71 0 - 9.2-12.6 HG3 ARG 109 - HG2 LYS 85 far 0 100 0 - 9.4-13.5 HB2 LEU 126 - HG2 LYS 85 far 0 99 0 - 9.4-13.8 HB2 LEU 79 - HG2 LYS 85 far 0 81 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2612 from aliabs.peaks (2.95, 1.33, 25.93 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-3.9 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2613 from aliabs.peaks (2.94, 1.33, 25.93 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2616 from aliabs.peaks (4.23, 1.53, 25.93 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.1-3.9 2574=100, 2573/1.8=89...(45) Violated in 4 structures by 0.02 A. Peak 2617 from aliabs.peaks (1.72, 1.53, 25.93 ppm; 3.57 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 66 99 70 96 2.8-7.2 3.0/10043=32, ~10042=25...(37) HB2 GLU 81 + HG3 LYS 85 OK 60 83 75 97 4.0-6.6 3.0/10043=32, ~10042=25...(45) HD2 LYS 86 - HG3 LYS 85 far 0 87 0 - 5.3-6.6 HG3 ARG 89 - HG3 LYS 85 far 0 99 0 - 8.9-13.5 HB3 ARG 109 - HG3 LYS 85 far 0 100 0 - 9.2-11.8 HB3 ARG 144 - HG3 LYS 85 far 0 97 0 - 9.7-26.1 Violated in 0 structures by 0.00 A. Peak 2618 from aliabs.peaks (1.86, 1.53, 25.93 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 76 + HG3 LYS 85 OK 37 99 45 82 4.1-9.6 8891/10049=14, ~2253=14...(23) HB2 ARG 144 - HG3 LYS 85 far 0 99 0 - 9.5-27.4 HB3 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2619 from aliabs.peaks (1.33, 1.53, 25.93 ppm; 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 + HG3 LYS 85 OK 30 76 40 98 2.2-6.5 2.1/10041=24...(52) HD3 LYS 76 - HG3 LYS 85 far 0 71 0 - 4.7-9.3 HG12 ILE 83 - HG3 LYS 85 far 0 95 0 - 6.3-9.1 HG LEU 79 - HG3 LYS 85 far 0 68 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2620 from aliabs.peaks (1.53, 1.53, 25.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 85 + HG3 LYS 85 OK 100 100 - 100 Peak 2621 from aliabs.peaks (1.57, 1.53, 25.93 ppm; 3.94 A): 2 out of 11 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 76 - HG3 LYS 85 far 12 78 15 - 4.5-8.4 QB ALA 135 - HG3 LYS 85 far 0 63 0 - 5.6-8.7 HG2 ARG 109 - HG3 LYS 85 far 0 100 0 - 7.7-12.8 HG3 ARG 109 - HG3 LYS 85 far 0 96 0 - 8.3-12.6 HG2 ARG 145 - HG3 LYS 85 far 0 100 0 - 8.7-26.1 HG3 ARG 145 - HG3 LYS 85 far 0 100 0 - 9.0-26.1 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.1-11.3 HB2 LEU 79 - HG3 LYS 85 far 0 60 0 - 9.3-11.4 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2622 from aliabs.peaks (1.57, 1.53, 25.93 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 109 - HG3 LYS 85 far 0 96 0 - 7.7-12.8 HG3 ARG 109 - HG3 LYS 85 far 0 100 0 - 8.3-12.6 HG2 ARG 145 - HG3 LYS 85 far 0 99 0 - 8.7-26.1 HG3 ARG 145 - HG3 LYS 85 far 0 99 0 - 9.0-26.1 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.1-11.3 HB2 LEU 79 - HG3 LYS 85 far 0 81 0 - 9.3-11.4 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2623 from aliabs.peaks (2.95, 1.53, 25.93 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.7-4.1 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.5-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2624 from aliabs.peaks (2.94, 1.53, 25.93 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.5-3.7 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.7-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2627 from aliabs.peaks (4.23, 1.57, 28.74 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HD2 LYS 85 OK 100 100 100 100 4.2-5.4 2573/3.0=89, 2574/3.0=84...(44) HA LYS 85 + HD3 LYS 85 OK 96 96 100 100 3.4-5.3 2573/3.0=89, 2574/3.0=84...(43) Violated in 0 structures by 0.00 A. Peak 2628 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.71 A): 6 out of 9 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.8 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.7 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 87 99 90 98 1.7-6.8 3.0/11570=23...(35) HB2 GLU 81 + HD2 LYS 85 OK 69 83 85 99 3.3-6.7 3.0/11570=23...(43) HB3 GLU 81 + HD3 LYS 85 OK 55 93 60 98 3.2-7.3 3.0/11570=22, 710/1.8=20...(36) HB2 GLU 81 + HD3 LYS 85 OK 22 75 30 99 4.2-8.0 3.0/11570=22, ~10042=20...(43) HD2 LYS 86 - HD2 LYS 85 far 0 87 0 - 7.4-8.9 HD2 LYS 86 - HD3 LYS 85 far 0 79 0 - 7.7-8.8 HG3 ARG 89 - HD3 LYS 85 far 0 94 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 2629 from aliabs.peaks (1.86, 1.57, 28.74 ppm; 4.38 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.6-4.2 3.6=100 HB3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.9 3.6=100 HB3 LYS 76 + HD2 LYS 85 OK 45 99 55 82 2.4-8.7 2618/3.0=19, 2599=11...(22) HB3 LYS 76 + HD3 LYS 85 OK 41 93 55 81 2.4-9.2 2618/3.0=19, 2600=12...(20) HB3 LEU 126 - HD2 LYS 85 far 0 100 0 - 8.8-12.4 HB3 LEU 126 - HD3 LYS 85 far 0 95 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2630 from aliabs.peaks (1.33, 1.57, 28.74 ppm; 3.75 A): 4 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG LEU 87 + HD3 LYS 85 OK 47 68 70 99 2.0-7.2 2.1/10051=22, ~10040=19...(43) HG LEU 87 + HD2 LYS 85 OK 41 76 55 99 3.1-7.5 2.1/10051=23, ~10040=19...(43) HD3 LYS 76 - HD2 LYS 85 poor 18 71 25 - 4.5-8.9 HD3 LYS 76 - HD3 LYS 85 far 6 63 10 - 4.5-9.7 HG12 ILE 83 - HD2 LYS 85 far 0 95 0 - 7.6-11.5 HG12 ILE 83 - HD3 LYS 85 far 0 87 0 - 8.7-11.5 HG LEU 79 - HD2 LYS 85 far 0 68 0 - 9.3-12.6 HG LEU 79 - HD3 LYS 85 far 0 61 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2631 from aliabs.peaks (1.53, 1.57, 28.74 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 poor 19 95 20 - 4.2-8.8 HG3 LYS 76 - HD2 LYS 85 far 15 100 15 - 4.3-8.1 HD2 LYS 76 - HD3 LYS 85 far 13 84 15 - 5.3-8.8 HD2 LYS 76 - HD2 LYS 85 far 5 92 5 - 5.3-8.2 QB ALA 135 - HD2 LYS 85 far 0 98 0 - 5.9-9.8 QB ALA 135 - HD3 LYS 85 far 0 92 0 - 6.7-10.6 HB3 LEU 79 - HD2 LYS 85 far 0 83 0 - 9.1-12.4 HB3 LEU 79 - HD3 LYS 85 far 0 75 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2632 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 85 + HD2 LYS 85 OK 100 100 - 100 HD3 LYS 85 + HD3 LYS 85 OK 93 93 - 100 Peak 2633 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 85 + HD2 LYS 85 OK 99 99 - 100 HD3 LYS 85 + HD3 LYS 85 OK 96 96 - 100 Reference assignment not found: HD3 LYS 85 - HD2 LYS 85 Peak 2634 from aliabs.peaks (2.95, 1.57, 28.74 ppm; 5.09 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2635 from aliabs.peaks (2.94, 1.57, 28.74 ppm; 3.75 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2638 from aliabs.peaks (4.23, 1.57, 28.74 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 85 + HD3 LYS 85 OK 100 100 100 100 3.4-5.3 2573/3.0=93, 2574/3.0=89...(43) HA LYS 85 + HD2 LYS 85 OK 96 96 100 100 4.2-5.4 2573/3.0=93, 2574/3.0=89...(44) Violated in 0 structures by 0.00 A. Peak 2639 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.63 A): 6 out of 9 assignments used, quality = 1.00: * HB2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.7 3.6=100 HB2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.4-3.8 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 82 93 90 98 1.7-6.8 710=23, 3.0/11570=21...(35) HB2 GLU 81 + HD2 LYS 85 OK 63 75 85 98 3.3-6.7 710=21, 3.0/11570=21...(43) HB3 GLU 81 + HD3 LYS 85 OK 53 99 55 98 3.2-7.3 3.0/11570=20, 710/1.8=20...(36) HB2 GLU 81 + HD3 LYS 85 OK 20 83 25 99 4.2-8.0 3.0/11570=20, ~10042=19...(43) HD2 LYS 86 - HD2 LYS 85 far 0 79 0 - 7.4-8.9 HD2 LYS 86 - HD3 LYS 85 far 0 87 0 - 7.7-8.8 HG3 ARG 89 - HD3 LYS 85 far 0 99 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 2640 from aliabs.peaks (1.86, 1.57, 28.74 ppm; 3.93 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.9 3.6=100 HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.6-4.2 3.6=100 HB3 LYS 76 + HD3 LYS 85 OK 40 99 55 74 2.4-9.2 2618/3.0=16, 666=13...(20) HB3 LYS 76 + HD2 LYS 85 OK 38 93 55 74 2.4-8.7 2618/3.0=16, 2599=11...(22) HB3 LEU 126 - HD2 LYS 85 far 0 95 0 - 8.8-12.4 HB3 LEU 126 - HD3 LYS 85 far 0 100 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2641 from aliabs.peaks (1.33, 1.57, 28.74 ppm; 3.62 A): 4 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG LEU 87 + HD3 LYS 85 OK 49 76 65 99 2.0-7.2 2.1/10051=20, ~10040=18...(42) HG LEU 87 + HD2 LYS 85 OK 37 68 55 98 3.1-7.5 2.1/10051=21, ~10040=18...(41) HD3 LYS 76 - HD2 LYS 85 far 10 63 15 - 4.5-8.9 HD3 LYS 76 - HD3 LYS 85 far 7 71 10 - 4.5-9.7 HG12 ILE 83 - HD2 LYS 85 far 0 87 0 - 7.6-11.5 HG12 ILE 83 - HD3 LYS 85 far 0 95 0 - 8.7-11.5 HG LEU 79 - HD2 LYS 85 far 0 61 0 - 9.3-12.6 HG LEU 79 - HD3 LYS 85 far 0 68 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2642 from aliabs.peaks (1.53, 1.57, 28.74 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 poor 20 100 20 - 4.2-8.8 HG3 LYS 76 - HD2 LYS 85 far 14 95 15 - 4.3-8.1 HD2 LYS 76 - HD3 LYS 85 far 14 92 15 - 5.3-8.8 HD2 LYS 76 - HD2 LYS 85 far 4 84 5 - 5.3-8.2 QB ALA 135 - HD2 LYS 85 far 0 92 0 - 5.9-9.8 QB ALA 135 - HD3 LYS 85 far 0 98 0 - 6.7-10.6 HB3 LEU 79 - HD2 LYS 85 far 0 75 0 - 9.1-12.4 HB3 LEU 79 - HD3 LYS 85 far 0 83 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2643 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 85 + HD3 LYS 85 OK 99 99 - 100 HD2 LYS 85 + HD2 LYS 85 OK 96 96 - 100 Reference assignment not found: HD2 LYS 85 - HD3 LYS 85 Peak 2644 from aliabs.peaks (1.57, 1.57, 28.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 85 + HD3 LYS 85 OK 100 100 - 100 HD2 LYS 85 + HD2 LYS 85 OK 93 93 - 100 Peak 2645 from aliabs.peaks (2.95, 1.57, 28.74 ppm; 4.82 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2646 from aliabs.peaks (2.94, 1.57, 28.74 ppm; 3.57 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2649 from aliabs.peaks (4.23, 2.95, 41.80 ppm; 4.78 A): 6 out of 13 assignments used, quality = 1.00: * HA LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.8-6.0 2573/3.5=85, 2574/3.5=80...(43) HA LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.1-5.2 2573/3.5=85, 2574/3.5=80...(43) HA LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.1-5.8 3016/3.0=78, 3057/3.8=77...(33) HA LYS 93 + HE3 LYS 93 OK 91 91 100 100 1.8-5.8 3016/3.0=78, 3057/3.8=77...(33) HA PHE 45 + HE3 LYS 48 OK 91 94 100 96 1.8-4.7 8186/3.6=55...(7) HA PHE 45 + HE2 LYS 48 OK 91 94 100 96 2.0-4.9 8186/3.6=55...(7) HB THR 92 - HE3 LYS 93 poor 18 73 25 - 2.4-8.6 HB THR 92 - HE2 LYS 93 far 8 83 10 - 3.5-9.8 HA ILE 101 - HE2 LYS 93 far 0 87 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 77 0 - 7.8-18.7 HA2 GLY 50 - HE3 LYS 48 far 0 75 0 - 8.0-11.4 HA2 GLY 50 - HE2 LYS 48 far 0 75 0 - 9.1-10.8 HA PHE 67 - HE3 LYS 93 far 0 54 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 2650 from aliabs.peaks (1.72, 2.95, 41.80 ppm; 4.37 A): 6 out of 20 assignments used, quality = 1.00: * HB2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 1.8-4.0 4.8=74, 3.0/2663=39...(53) HB2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 1.9-4.0 4.8=74, 3.0/2663=39...(53) HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 87 87 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 48 97 50 99 3.8-8.7 ~10042=26, ~10043=25...(32) HB3 GLU 81 + HE2 LYS 85 OK 39 99 40 99 4.5-9.2 ~10042=26, ~10043=25...(32) HB2 GLU 81 - HE3 LYS 85 poor 20 80 25 - 4.6-9.1 HB2 GLU 81 - HE2 LYS 85 far 12 83 15 - 4.2-8.6 HG3 ARG 89 - HE2 LYS 93 far 5 99 5 - 5.0-13.4 HG3 ARG 89 - HE3 LYS 93 far 5 92 5 - 4.5-12.8 HB3 LEU 95 - HE3 LYS 93 far 4 81 5 - 5.8-11.3 HD2 LYS 86 - HE3 LYS 85 far 0 84 0 - 6.2-9.3 HB2 ARG 49 - HE2 LYS 48 far 0 78 0 - 6.7-10.0 HB3 LEU 95 - HE2 LYS 93 far 0 90 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 87 0 - 7.0-9.7 HB2 ARG 49 - HE3 LYS 48 far 0 78 0 - 7.9-10.0 HG3 ARG 89 - HE2 LYS 85 far 0 99 0 - 8.1-14.7 HB3 ARG 144 - HE3 LYS 85 far 0 94 0 - 9.0-27.9 HG3 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.5-15.5 HG LEU 26 - HE3 LYS 93 far 0 52 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 2651 from aliabs.peaks (1.86, 2.95, 41.80 ppm; 4.57 A): 11 out of 21 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.7-4.7 4.8=84, 3.0/2663=41...(55) HB2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.4-5.1 4.9=82, 2.9/1231=43...(48) HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=82, 2.9/1231=43...(48) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-4.7 4.8=84, 3.0/2663=41...(55) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-4.4 4.9=82, 2.9/1231=43...(53) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.3-4.4 4.9=82, 2.9/1231=43...(53) HB2 LYS 93 + HE2 LYS 93 OK 76 76 100 100 3.6-4.8 5.1=70, ~3070=58...(60) HB3 LYS 93 + HE2 LYS 93 OK 71 71 100 100 2.2-4.9 5.1=70, ~3069=61...(61) HB2 LYS 93 + HE3 LYS 93 OK 66 66 100 100 3.9-5.2 5.1=70, ~3070=58...(60) HB3 LYS 93 + HE3 LYS 93 OK 62 62 100 100 3.3-4.8 5.1=70, ~3069=61...(62) HB3 LYS 76 + HE3 LYS 85 OK 27 97 35 79 3.8-10.6 2618/3.5=19...(18) HB3 LYS 76 - HE2 LYS 85 poor 20 99 25 79 3.7-9.2 2618/3.5=19...(19) HB3 GLU 28 - HE3 LYS 93 far 5 91 5 - 5.9-18.0 HB3 GLU 28 - HE2 LYS 93 far 0 99 0 - 7.1-18.5 HB3 LYS 76 - HE3 LYS 93 far 0 92 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 98 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 92 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 99 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 99 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2652 from aliabs.peaks (1.33, 2.95, 41.80 ppm; 3.47 A): 3 out of 17 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 99 100 100 99 2.4-3.9 3.5=99 HG2 LYS 85 + HE3 LYS 85 OK 98 99 100 99 2.0-3.7 3.5=99 HG LEU 87 + HE2 LYS 85 OK 26 76 35 97 4.2-7.1 3.0/8886=26...(38) HG LEU 87 - HE3 LYS 85 poor 18 73 25 - 3.0-7.7 HG3 LYS 24 - HE3 LYS 93 poor 16 52 30 - 3.4-25.2 HG3 LYS 24 - HE2 LYS 93 poor 12 60 20 - 3.5-25.5 HD3 LYS 76 - HE3 LYS 85 far 0 68 0 - 5.2-10.4 QB ALA 60 - HE3 LYS 93 far 0 93 0 - 5.9-13.8 QB ALA 60 - HE2 LYS 93 far 0 100 0 - 6.0-14.1 HD3 LYS 76 - HE2 LYS 85 far 0 71 0 - 6.3-10.0 HD3 LYS 76 - HE3 LYS 93 far 0 62 0 - 7.0-16.5 HB3 ARG 49 - HE2 LYS 48 far 0 60 0 - 7.2-9.9 HB3 ARG 49 - HE3 LYS 48 far 0 60 0 - 7.7-9.7 HD3 LYS 76 - HE2 LYS 93 far 0 71 0 - 8.0-16.7 HG12 ILE 83 - HE3 LYS 85 far 0 92 0 - 9.1-11.9 HG LEU 87 - HE3 LYS 93 far 0 66 0 - 9.2-16.5 HG12 ILE 83 - HE2 LYS 85 far 0 95 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2653 from aliabs.peaks (1.53, 2.95, 41.80 ppm; 3.55 A): 4 out of 19 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.7-4.1 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.5-3.7 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.4-4.1 3.8=82, 3052/3.0=65...(39) HG2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.1-3.9 3.8=82, 3052/3.0=65...(39) HB2 LEU 29 - HE2 LYS 93 far 5 100 5 - 4.4-16.7 HG3 LYS 76 - HE3 LYS 85 far 5 98 5 - 4.6-10.1 HB2 LEU 29 - HE3 LYS 93 far 5 93 5 - 4.0-16.0 HD2 LYS 76 - HE3 LYS 85 far 0 89 0 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 0 100 0 - 5.9-9.3 HD2 LYS 76 - HE2 LYS 85 far 0 92 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 96 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 82 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 98 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 93 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 100 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 92 0 - 8.5-15.9 HB2 GLU 122 - HE2 LYS 48 far 0 100 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 100 0 - 8.7-15.2 HG3 PRO 57 - HE3 LYS 93 far 0 89 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2654 from aliabs.peaks (1.57, 2.95, 41.80 ppm; 3.53 A): 6 out of 19 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HG2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 2.4-4.1 3.8=81, 3082/3.0=45...(39) HG2 LYS 93 + HE3 LYS 93 OK 59 59 100 100 2.1-3.9 3.8=81, 3082/3.0=45...(39) HD2 LYS 76 - HE3 LYS 85 far 0 75 0 - 5.4-9.8 HD2 LYS 76 - HE2 LYS 85 far 0 78 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 60 0 - 6.6-10.3 HD3 LYS 61 - HE3 LYS 93 far 0 52 0 - 7.0-20.3 HD2 LYS 76 - HE3 LYS 93 far 0 69 0 - 7.5-15.9 HD3 LYS 61 - HE2 LYS 93 far 0 60 0 - 7.6-21.5 QB ALA 135 - HE2 LYS 85 far 0 63 0 - 7.9-10.8 HD2 LYS 76 - HE2 LYS 93 far 0 78 0 - 8.5-15.9 HG2 ARG 145 - HE3 LYS 85 far 0 99 0 - 8.5-29.1 HG3 ARG 145 - HE2 LYS 85 far 0 100 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 99 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 100 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2655 from aliabs.peaks (1.57, 2.95, 41.80 ppm; 3.52 A): 4 out of 13 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HD3 LYS 61 - HE3 LYS 93 far 0 71 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 80 0 - 7.6-21.5 HD2 LYS 61 - HE3 LYS 93 far 0 69 0 - 8.4-20.2 HG2 ARG 145 - HE3 LYS 85 far 0 97 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 78 0 - 8.8-20.6 HG3 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 97 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2656 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 90 90 - 100 Peak 2657 from aliabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 93 + HE2 LYS 93 OK 99 99 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE2 LYS 48 + HE2 LYS 48 OK 99 99 - 100 HE3 LYS 93 + HE3 LYS 93 OK 93 93 - 100 Reference assignment not found: HE3 LYS 85 - HE2 LYS 85 Peak 2660 from aliabs.peaks (4.23, 2.94, 41.80 ppm; 5.31 A): 6 out of 13 assignments used, quality = 1.00: * HA LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.1-5.2 2573/3.5=94, 2574/3.5=90...(43) HA LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.8-6.0 2573/3.5=94, 2574/3.5=90...(43) HA LYS 93 + HE3 LYS 93 OK 97 97 100 100 1.8-5.8 3016/3.0=88, 3057/3.8=87...(33) HA LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.1-5.8 3016/3.0=88, 3057/3.8=87...(33) HA PHE 45 + HE3 LYS 48 OK 92 94 100 99 1.8-4.7 8186/3.6=66...(8) HA PHE 45 + HE2 LYS 48 OK 88 89 100 99 2.0-4.9 8186/3.6=66...(9) HB THR 92 - HE2 LYS 93 poor 16 78 20 - 3.5-9.8 HB THR 92 - HE3 LYS 93 poor 13 81 30 55 2.4-8.6 9023/5.1=33, 3004/7.3=17...(5) HA ILE 101 - HE2 LYS 93 far 0 83 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 85 0 - 7.8-18.7 HA2 GLY 50 - HE3 LYS 48 far 0 75 0 - 8.0-11.4 HA2 GLY 50 - HE2 LYS 48 far 0 70 0 - 9.1-10.8 HA PHE 67 - HE3 LYS 93 far 0 61 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 2661 from aliabs.peaks (1.72, 2.94, 41.80 ppm; 4.53 A): 7 out of 20 assignments used, quality = 1.00: * HB2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 1.9-4.0 4.8=83, 3.0/2663=42...(53) HB2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 1.8-4.0 4.8=83, 3.0/2663=42...(53) HD2 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 59 99 60 99 3.8-8.7 ~10042=28, ~10043=27...(32) HB3 GLU 81 + HE2 LYS 85 OK 38 97 40 99 4.5-9.2 ~10042=28, ~10043=27...(32) HB2 GLU 81 + HE3 LYS 85 OK 25 83 30 100 4.6-9.1 ~10042=28, ~10043=27...(36) HB2 GLU 81 - HE2 LYS 85 far 12 80 15 - 4.2-8.6 HG3 ARG 89 - HE3 LYS 93 far 5 98 5 - 4.5-12.8 HG3 ARG 89 - HE2 LYS 93 far 5 97 5 - 5.0-13.4 HB3 LEU 95 - HE3 LYS 93 far 4 89 5 - 5.8-11.3 HD2 LYS 86 - HE3 LYS 85 far 0 87 0 - 6.2-9.3 HB2 ARG 49 - HE2 LYS 48 far 0 72 0 - 6.7-10.0 HB3 LEU 95 - HE2 LYS 93 far 0 86 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 84 0 - 7.0-9.7 HB2 ARG 49 - HE3 LYS 48 far 0 77 0 - 7.9-10.0 HG3 ARG 89 - HE2 LYS 85 far 0 98 0 - 8.1-14.7 HB3 ARG 144 - HE3 LYS 85 far 0 97 0 - 9.0-27.9 HG3 ARG 89 - HE3 LYS 85 far 0 99 0 - 9.5-15.5 HG LEU 26 - HE3 LYS 93 far 0 58 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 2662 from aliabs.peaks (1.86, 2.94, 41.80 ppm; 5.62 A): 12 out of 21 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.7 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 3.1-5.3 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.7-4.7 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.2-4.4 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 97 97 100 100 2.4-5.1 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 2.3-4.4 4.9=100 HB2 LYS 93 + HE3 LYS 93 OK 74 74 100 100 3.9-5.2 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 72 72 100 100 3.6-4.8 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 69 69 100 100 3.3-4.8 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 67 67 100 100 2.2-4.9 5.1=100 HB3 LYS 76 + HE2 LYS 85 OK 52 97 60 89 3.7-9.2 2618/3.5=24...(19) HB3 LYS 76 + HE3 LYS 85 OK 49 99 55 89 3.8-10.6 2618/3.5=24...(19) HB3 GLU 28 - HE3 LYS 93 far 5 97 5 - 5.9-18.0 HB3 GLU 28 - HE2 LYS 93 far 5 96 5 - 7.1-18.5 HB3 LYS 76 - HE3 LYS 93 far 0 98 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 99 0 - 8.3-29.1 HG LEU 69 - HE3 LYS 93 far 0 98 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 96 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 98 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 100 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2663 from aliabs.peaks (1.33, 2.94, 41.80 ppm; 3.35 A): 2 out of 17 assignments used, quality = 1.00: * HG2 LYS 85 + HE3 LYS 85 OK 98 100 100 98 2.0-3.7 3.5=89, 2573/5.8=19...(37) HG2 LYS 85 + HE2 LYS 85 OK 97 99 100 98 2.4-3.9 3.5=89, 2573/5.8=19...(36) HG LEU 87 - HE3 LYS 85 poor 19 76 25 - 3.0-7.7 HG LEU 87 - HE2 LYS 85 poor 18 73 25 - 4.2-7.1 HG3 LYS 24 - HE3 LYS 93 poor 17 58 30 - 3.4-25.2 HG3 LYS 24 - HE2 LYS 93 poor 11 56 20 - 3.5-25.5 HD3 LYS 76 - HE3 LYS 85 far 0 71 0 - 5.2-10.4 QB ALA 60 - HE3 LYS 93 far 0 99 0 - 5.9-13.8 QB ALA 60 - HE2 LYS 93 far 0 98 0 - 6.0-14.1 HD3 LYS 76 - HE2 LYS 85 far 0 68 0 - 6.3-10.0 HD3 LYS 76 - HE3 LYS 93 far 0 69 0 - 7.0-16.5 HB3 ARG 49 - HE2 LYS 48 far 0 55 0 - 7.2-9.9 HB3 ARG 49 - HE3 LYS 48 far 0 59 0 - 7.7-9.7 HD3 LYS 76 - HE2 LYS 93 far 0 67 0 - 8.0-16.7 HG12 ILE 83 - HE3 LYS 85 far 0 95 0 - 9.1-11.9 HG LEU 87 - HE3 LYS 93 far 0 74 0 - 9.2-16.5 HG12 ILE 83 - HE2 LYS 85 far 0 92 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2664 from aliabs.peaks (1.53, 2.94, 41.80 ppm; 3.43 A): 4 out of 19 assignments used, quality = 1.00: * HG3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.5-3.7 3.5=96, 1.8/2663=37...(26) HG3 LYS 85 + HE2 LYS 85 OK 98 99 100 100 2.7-4.1 3.5=96, 1.8/2663=37...(26) HG2 LYS 93 + HE3 LYS 93 OK 95 95 100 100 2.1-3.9 3.8=74, 3052/3.0=62...(39) HG2 LYS 93 + HE2 LYS 93 OK 93 93 100 100 2.4-4.1 3.8=74, 3052/3.0=62...(39) HG3 LYS 76 - HE3 LYS 85 far 5 100 5 - 4.6-10.1 HB2 LEU 29 - HE3 LYS 93 far 5 99 5 - 4.0-16.0 HB2 LEU 29 - HE2 LYS 93 far 5 97 5 - 4.4-16.7 HD2 LYS 76 - HE3 LYS 85 far 0 92 0 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 0 98 0 - 5.9-9.3 HD2 LYS 76 - HE2 LYS 85 far 0 89 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 90 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 96 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 99 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 100 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 88 0 - 8.5-15.9 HB2 GLU 122 - HE2 LYS 48 far 0 97 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 98 0 - 8.7-15.2 HG3 PRO 57 - HE3 LYS 93 far 0 96 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2665 from aliabs.peaks (1.57, 2.94, 41.80 ppm; 3.33 A): 6 out of 19 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HG2 LYS 93 + HE3 LYS 93 OK 66 66 100 100 2.1-3.9 3.8=68, 3082/3.0=41...(39) HG2 LYS 93 + HE2 LYS 93 OK 64 64 100 100 2.4-4.1 3.8=68, 3082/3.0=41...(39) HD2 LYS 76 - HE3 LYS 85 far 0 78 0 - 5.4-9.8 HD2 LYS 76 - HE2 LYS 85 far 0 75 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 63 0 - 6.6-10.3 HD3 LYS 61 - HE3 LYS 93 far 0 58 0 - 7.0-20.3 HD2 LYS 76 - HE3 LYS 93 far 0 76 0 - 7.5-15.9 HD3 LYS 61 - HE2 LYS 93 far 0 56 0 - 7.6-21.5 QB ALA 135 - HE2 LYS 85 far 0 60 0 - 7.9-10.8 HD2 LYS 76 - HE2 LYS 93 far 0 74 0 - 8.5-15.9 HG2 ARG 145 - HE3 LYS 85 far 0 100 0 - 8.5-29.1 HG3 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 100 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 99 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2666 from aliabs.peaks (1.57, 2.94, 41.80 ppm; 3.32 A): 4 out of 13 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.2-3.0 2.9=100 HD3 LYS 61 - HE3 LYS 93 far 0 79 0 - 7.0-20.3 HD3 LYS 61 - HE2 LYS 93 far 0 76 0 - 7.6-21.5 HD2 LYS 61 - HE3 LYS 93 far 0 76 0 - 8.4-20.2 HG2 ARG 145 - HE3 LYS 85 far 0 99 0 - 8.5-29.1 HD2 LYS 61 - HE2 LYS 93 far 0 74 0 - 8.8-20.6 HG3 ARG 145 - HE2 LYS 85 far 0 97 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 99 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 97 0 - 9.6-29.4 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2667 from aliabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 99 99 - 100 HE2 LYS 93 + HE2 LYS 93 OK 98 98 - 100 HE2 LYS 48 + HE2 LYS 48 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 Reference assignment not found: HE2 LYS 85 - HE3 LYS 85 Peak 2668 from aliabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 85 + HE3 LYS 85 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 93 + HE3 LYS 93 OK 99 99 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 95 95 - 100 Peak 2671 from aliabs.peaks (3.95, 3.95, 57.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 86 + HA LYS 86 OK 100 100 - 100 Peak 2672 from aliabs.peaks (1.92, 3.95, 57.01 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.3-2.4 3.0=100 HG13 ILE 83 - HA LYS 86 far 15 99 15 - 4.9-5.9 HB3 ARG 89 - HA LYS 86 far 0 78 0 - 6.2-9.1 HB2 ARG 89 - HA LYS 86 far 0 97 0 - 6.4-7.9 HB ILE 136 - HA LYS 86 far 0 95 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 2673 from aliabs.peaks (2.19, 3.95, 57.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HA LYS 86 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from aliabs.peaks (1.39, 3.95, 57.01 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.2-3.8 2704=100, 1.8/2675=79...(31) HB2 ARG 109 - HA LYS 86 far 15 100 15 - 4.7-7.7 HB VAL 82 - HA LYS 86 far 10 100 10 - 4.5-6.6 Violated in 1 structures by 0.00 A. Peak 2675 from aliabs.peaks (1.46, 3.95, 57.01 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: * HG3 LYS 86 + HA LYS 86 OK 99 100 100 99 3.6-3.9 3.9=99 HG12 ILE 91 - HA LYS 86 far 0 71 0 - 5.8-7.6 HB2 LYS 76 - HA LYS 86 far 0 96 0 - 8.0-9.3 Violated in 2 structures by 0.01 A. Peak 2676 from aliabs.peaks (1.70, 3.95, 57.01 ppm; 4.45 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 1.9-2.5 2726=100, 1.8/2737=93...(38) HB3 ARG 109 - HA LYS 86 poor 16 81 40 49 4.9-8.2 ~10728=12, 3.0/9276=10...(9) HB2 LYS 85 - HA LYS 86 far 4 87 5 - 5.7-6.4 HG3 ARG 89 - HA LYS 86 far 0 73 0 - 6.1-10.0 HB3 ARG 144 - HA LYS 86 far 0 60 0 - 6.5-24.2 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 7.9-10.4 HG LEU 97 - HA LYS 86 far 0 89 0 - 9.5-14.2 HB3 LEU 95 - HA LYS 86 far 0 100 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 2677 from aliabs.peaks (1.80, 3.95, 57.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HA LYS 86 OK 100 100 100 100 2.9-3.3 2737=100, 2739/3.0=81...(38) HB3 ARG 145 - HA LYS 86 far 0 98 0 - 5.9-23.5 Violated in 0 structures by 0.00 A. Peak 2678 from aliabs.peaks (3.06, 3.95, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.3-5.0 6.3=100 HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.2-5.0 6.3=100 HB3 TRP 88 + HA LYS 86 OK 92 98 100 94 3.5-5.9 4.0/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2679 from aliabs.peaks (3.06, 3.95, 57.01 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.2-5.0 6.3=100 HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.3-5.0 6.3=100 HB3 TRP 88 + HA LYS 86 OK 91 97 100 94 3.5-5.9 4.0/11698=47...(11) Violated in 0 structures by 0.00 A. Peak 2680 from aliabs.peaks (8.12, 3.95, 57.01 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.5-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2682 from aliabs.peaks (3.95, 1.92, 28.31 ppm; 3.85 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-2.4 3.0=100 HA LYS 86 - HG13 ILE 83 poor 18 71 25 - 4.9-5.9 HA PHE 106 - HB2 LYS 86 far 5 99 5 - 5.3-8.4 HA PHE 106 - HG13 ILE 83 far 0 69 0 - 5.6-8.1 HA LYS 86 - HB2 ARG 89 far 0 60 0 - 6.4-7.9 HB3 SER 103 - HB2 LYS 86 far 0 92 0 - 7.1-12.3 HA TYR 112 - HG13 ILE 83 far 0 50 0 - 8.2-10.1 HA3 GLY 94 - HB2 ARG 89 far 0 56 0 - 9.0-12.2 HA PHE 106 - HB2 ARG 89 far 0 58 0 - 9.2-12.4 HB3 SER 103 - HG13 ILE 83 far 0 60 0 - 9.5-13.7 HA3 GLY 143 - HB2 LYS 86 far 0 93 0 - 9.7-21.5 Violated in 0 structures by 0.00 A. Peak 2683 from aliabs.peaks (1.92, 1.92, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 86 + HB2 LYS 86 OK 100 100 - 100 HG13 ILE 83 + HG13 ILE 83 OK 69 69 - 100 HB2 ARG 89 + HB2 ARG 89 OK 55 55 - 100 Peak 2684 from aliabs.peaks (2.19, 1.92, 28.31 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 86 - HB2 ARG 89 far 0 60 0 - 5.4-7.9 HB2 MET 113 - HG13 ILE 83 far 0 69 0 - 5.7-9.5 HB3 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2685 from aliabs.peaks (1.39, 1.92, 28.31 ppm; 4.32 A): 3 out of 13 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 109 + HG13 ILE 83 OK 71 71 100 100 1.6-4.0 1.8/11118=69...(22) HB VAL 82 + HG13 ILE 83 OK 71 71 100 100 3.8-5.0 6906/6913=65, ~10020=45...(20) HG LEU 132 - HG13 ILE 83 far 6 63 10 - 5.5-8.4 HB2 ARG 109 - HB2 LYS 86 far 5 100 5 - 5.7-9.0 HG3 LYS 93 - HB2 ARG 89 far 4 37 10 - 4.9-11.1 HB VAL 82 - HB2 LYS 86 far 0 100 0 - 6.7-8.9 HG2 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.0-8.5 HG2 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.7-10.1 HB2 LEU 69 - HG13 ILE 83 far 0 69 0 - 9.2-11.8 HB VAL 82 - HB2 ARG 89 far 0 60 0 - 9.3-10.8 HG LEU 116 - HG13 ILE 83 far 0 63 0 - 9.7-12.1 HB2 ARG 109 - HB2 ARG 89 far 0 60 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2686 from aliabs.peaks (1.46, 1.92, 28.31 ppm; 4.25 A): 1 out of 14 assignments used, quality = 1.00: * HG3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 91 - HB2 ARG 89 poor 15 36 65 66 5.2-6.6 8953/7032=42...(7) HG12 ILE 91 - HB2 LYS 86 far 0 71 0 - 7.2-9.2 HG12 ILE 91 - HG13 ILE 83 far 0 43 0 - 7.2-8.8 HG3 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.6-8.6 HG3 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.6-10.2 HB2 LYS 76 - HB2 ARG 89 far 0 54 0 - 7.8-10.1 HG13 ILE 101 - HB2 ARG 89 far 0 29 0 - 7.8-14.4 QB ALA 134 - HG13 ILE 83 far 0 52 0 - 8.3-10.1 HB3 LYS 114 - HG13 ILE 83 far 0 66 0 - 8.6-12.9 HD3 LYS 114 - HG13 ILE 83 far 0 37 0 - 8.6-13.9 HB2 LYS 76 - HG13 ILE 83 far 0 64 0 - 9.5-11.1 HG LEU 126 - HG13 ILE 83 far 0 71 0 - 9.6-13.5 HB2 LYS 76 - HB2 LYS 86 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2687 from aliabs.peaks (1.70, 1.92, 28.31 ppm; 4.27 A): 4 out of 20 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.6-3.1 3.5=100 HB3 ARG 109 + HG13 ILE 83 OK 50 50 100 100 2.8-5.4 11118=56, ~10660=46...(18) HG3 ARG 89 + HB2 ARG 89 OK 37 37 100 100 2.2-3.0 2.8=100 HD2 LYS 86 + HG13 ILE 83 OK 24 71 95 35 4.7-5.9 11562/6913=18, 2727=14...(5) HD2 LYS 93 - HB2 ARG 89 far 6 59 10 - 4.8-11.5 HB3 ARG 109 - HB2 LYS 86 far 4 81 5 - 5.4-9.4 HG3 ARG 89 - HB2 LYS 86 far 4 73 5 - 4.9-10.2 HB3 ARG 144 - HB2 LYS 86 far 3 60 5 - 5.7-25.0 HG LEU 97 - HB2 ARG 89 far 2 48 5 - 5.0-10.8 HB2 LYS 85 - HB2 LYS 86 far 0 87 0 - 6.6-7.2 HB3 LEU 95 - HG13 ILE 83 far 0 71 0 - 7.5-17.2 HB3 GLU 81 - HG13 ILE 83 far 0 41 0 - 7.6-9.4 HD2 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.0-10.3 HB3 ARG 144 - HG13 ILE 83 far 0 36 0 - 8.3-19.8 HB2 LYS 85 - HB2 ARG 89 far 0 46 0 - 8.6-10.0 HB3 LEU 95 - HB2 ARG 89 far 0 60 0 - 8.7-13.0 HB2 LYS 85 - HG13 ILE 83 far 0 55 0 - 9.2-9.8 HG LEU 97 - HG13 ILE 83 far 0 57 0 - 9.4-15.5 HG LEU 97 - HB2 LYS 86 far 0 89 0 - 9.6-14.6 HB3 GLU 81 - HB2 LYS 86 far 0 68 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2688 from aliabs.peaks (1.80, 1.92, 28.31 ppm; 3.82 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.4-3.8 3.5=100 HB3 ARG 145 - HB2 LYS 86 far 15 98 15 - 3.9-23.1 HD3 LYS 86 - HG13 ILE 83 far 0 71 0 - 5.7-6.7 HB3 ARG 145 - HG13 ILE 83 far 0 67 0 - 6.8-20.7 HB VAL 80 - HG13 ILE 83 far 0 37 0 - 7.5-8.4 HB3 LEU 72 - HB2 ARG 89 far 0 57 0 - 7.8-11.0 HG LEU 72 - HB2 ARG 89 far 0 48 0 - 8.2-11.3 HD3 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.8-10.6 HB3 ARG 145 - HB2 ARG 89 far 0 57 0 - 9.0-30.3 HB3 LEU 72 - HG13 ILE 83 far 0 68 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2689 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 7 out of 10 assignments used, quality = 1.00: * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.6-4.9 4.9=100 HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.4-4.5 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 72 98 100 73 4.0-7.0 7017/8934=37...(8) HB3 TRP 88 + HG13 ILE 83 OK 42 67 95 65 6.0-8.1 5.3/8918=34...(4) HB3 TRP 88 + HB2 ARG 89 OK 27 57 100 47 4.4-6.4 7017/8934=27...(4) HE2 LYS 86 + HG13 ILE 83 OK 25 71 75 47 5.7-8.4 10325/9644=21...(5) HE3 LYS 86 + HG13 ILE 83 OK 22 71 80 39 5.7-7.9 3.0/2727=13...(6) HA2 GLY 78 - HG13 ILE 83 far 0 60 0 - 9.2-10.6 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.4-12.2 HE2 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2690 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 7 out of 10 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.4-4.5 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.6-4.9 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 71 97 100 73 4.0-7.0 7017/8934=37...(8) HB3 TRP 88 + HG13 ILE 83 OK 41 66 95 65 6.0-8.1 5.3/8918=34...(4) HB3 TRP 88 + HB2 ARG 89 OK 26 56 100 46 4.4-6.4 7017/8934=27...(4) HE2 LYS 86 + HG13 ILE 83 OK 25 71 75 46 5.7-8.4 10325/9644=21...(5) HE3 LYS 86 + HG13 ILE 83 OK 22 71 80 38 5.7-7.9 3.0/2727=13...(6) HA2 GLY 78 - HG13 ILE 83 far 0 59 0 - 9.2-10.6 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.4-12.2 HE2 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2693 from aliabs.peaks (3.95, 2.19, 28.31 ppm; 4.02 A): 4 out of 9 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 129 + HG2 PRO 129 OK 57 57 100 100 2.3-3.0 2.3=100 HA LEU 29 + HB2 GLN 25 OK 38 92 50 83 2.0-10.5 343=18, 372/8875=18...(13) HD2 PRO 129 + HG2 PRO 129 OK 33 33 100 100 2.3-2.7 2.3=100 HA3 GLY 94 - HB2 GLN 25 far 0 87 0 - 6.3-15.1 HA PHE 106 - HB3 LYS 86 far 0 99 0 - 7.0-10.1 HA TYR 112 - HB2 GLN 25 far 0 69 0 - 8.0-16.8 HB3 SER 103 - HB3 LYS 86 far 0 92 0 - 8.5-14.1 HA ALA 60 - HB2 GLN 25 far 0 87 0 - 10.0-17.5 Violated in 0 structures by 0.00 A. Peak 2694 from aliabs.peaks (1.92, 2.19, 28.31 ppm; 3.57 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 + HG2 PRO 129 OK 33 54 75 82 1.9-5.6 3951/2.3=24, ~4384=12...(21) HG3 PRO 12 - HB2 GLN 25 far 9 92 10 - 4.2-21.0 HB3 LYS 24 - HB2 GLN 25 far 6 62 10 - 5.0-7.6 HB2 GLN 62 - HB2 GLN 25 far 3 60 5 - 4.5-11.8 HB3 ARG 89 - HB3 LYS 86 far 0 78 0 - 5.2-8.9 HB2 ARG 89 - HB3 LYS 86 far 0 97 0 - 5.4-7.9 HB3 LEU 69 - HB2 GLN 25 far 0 77 0 - 5.6-15.1 HG2 PRO 12 - HB2 GLN 25 far 0 57 0 - 5.6-19.5 HB3 LEU 132 - HG2 PRO 129 far 0 46 0 - 6.0-8.9 HB2 MET 59 - HB2 GLN 25 far 0 87 0 - 6.6-15.9 QE MET 68 - HB2 GLN 25 far 0 89 0 - 7.3-11.8 HB3 GLN 111 - HB2 GLN 25 far 0 62 0 - 7.8-16.7 HB3 PRO 98 - HB2 GLN 25 far 0 50 0 - 7.8-18.7 HG13 ILE 83 - HB3 LYS 86 far 0 99 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2695 from aliabs.peaks (2.19, 2.19, 28.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HB3 LYS 86 OK 100 100 - 100 HB2 GLN 25 + HB2 GLN 25 OK 88 88 - 100 HG2 PRO 129 + HG2 PRO 129 OK 52 52 - 100 Peak 2696 from aliabs.peaks (1.39, 2.19, 28.31 ppm; 4.08 A): 1 out of 12 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 HB2 ARG 35 - HB2 GLN 25 far 8 80 10 - 4.7-11.2 HB3 LEU 39 - HB2 GLN 25 far 4 82 5 - 4.7-12.3 HG2 LYS 36 - HB2 GLN 25 far 0 84 0 - 6.0-16.4 HB2 LEU 69 - HB2 GLN 25 far 0 89 0 - 6.3-13.5 HG2 ARG 49 - HG2 PRO 129 far 0 55 0 - 6.8-12.1 HB3 ARG 49 - HG2 PRO 129 far 0 32 0 - 7.0-13.1 HB2 ARG 109 - HB3 LYS 86 far 0 100 0 - 7.2-10.5 HB VAL 82 - HB3 LYS 86 far 0 100 0 - 7.3-9.1 HG LEU 132 - HG2 PRO 129 far 0 49 0 - 7.7-10.9 HG LEU 116 - HB2 GLN 25 far 0 83 0 - 8.2-16.5 HG3 LYS 93 - HB2 GLN 25 far 0 62 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 2697 from aliabs.peaks (1.46, 2.19, 28.31 ppm; 4.18 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 LEU 29 + HB2 GLN 25 OK 34 71 50 97 2.5-10.6 ~9778=21, ~10532=19...(33) HB3 LEU 66 - HB2 GLN 25 poor 18 91 20 - 4.7-11.6 HG2 LYS 24 - HB2 GLN 25 far 7 71 10 - 4.7-8.3 HG12 ILE 91 - HB3 LYS 86 far 0 71 0 - 7.2-9.4 HG LEU 126 - HG2 PRO 129 far 0 57 0 - 7.9-10.9 QB ALA 134 - HG2 PRO 129 far 0 41 0 - 8.4-10.0 HB2 LYS 76 - HB3 LYS 86 far 0 96 0 - 8.8-10.4 HG13 ILE 101 - HB2 GLN 25 far 0 50 0 - 9.6-20.0 HB3 LYS 123 - HG2 PRO 129 far 0 49 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2698 from aliabs.peaks (1.70, 2.19, 28.31 ppm; 4.26 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.5-3.8 3.5=100 HG LEU 26 + HB2 GLN 25 OK 37 86 45 95 3.4-8.0 11455/9873=32...(27) HB2 LYS 85 + HB3 LYS 86 OK 36 87 45 93 5.4-6.0 4.6/6981=49, 2.9/8861=46...(11) HB3 LEU 95 - HB2 GLN 25 far 14 92 15 - 4.5-14.3 HG LEU 97 - HB2 GLN 25 far 4 77 5 - 5.6-15.9 HG3 ARG 89 - HB3 LYS 86 far 4 73 5 - 5.1-10.1 HB2 MET 68 - HB2 GLN 25 far 2 50 5 - 5.4-10.9 HB3 ARG 144 - HB3 LYS 86 far 0 60 0 - 6.9-26.4 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 7.1-10.8 HD2 LYS 93 - HB2 GLN 25 far 0 90 0 - 9.2-18.5 HB3 GLU 81 - HB3 LYS 86 far 0 68 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2699 from aliabs.peaks (1.80, 2.19, 28.31 ppm; 4.03 A): 1 out of 15 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.6-4.0 3.5=100 HB2 LYS 24 - HB2 GLN 25 poor 12 80 25 59 4.7-7.4 11308/2.9=17, ~11309=13...(11) HB3 ARG 145 - HB3 LYS 86 far 5 98 5 - 5.1-24.3 HD3 LYS 36 - HB2 GLN 25 far 3 69 5 - 5.4-14.0 HB3 MET 59 - HB2 GLN 25 far 3 64 5 - 5.4-14.3 HG LEU 39 - HB2 GLN 25 far 3 52 5 - 4.2-11.4 HG2 PRO 57 - HB2 GLN 25 far 0 92 0 - 5.6-17.3 HD2 LYS 34 - HB2 GLN 25 far 0 89 0 - 5.9-14.4 HD3 LYS 34 - HB2 GLN 25 far 0 92 0 - 6.0-14.8 HB3 MET 68 - HB2 GLN 25 far 0 66 0 - 6.5-11.2 HB3 ARG 55 - HB2 GLN 25 far 0 75 0 - 7.2-16.5 HG LEU 72 - HB2 GLN 25 far 0 77 0 - 9.1-15.9 HB2 MET 11 - HB2 GLN 25 far 0 78 0 - 9.4-22.5 HB2 ARG 124 - HG2 PRO 129 far 0 51 0 - 9.4-13.6 HB3 LEU 72 - HB2 GLN 25 far 0 89 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2700 from aliabs.peaks (3.06, 2.19, 28.31 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-5.3 4.9=100 HB2 TYR 27 + HB2 GLN 25 OK 88 91 100 97 4.9-8.1 2.6/11462=83, 3.9/210=40...(13) HB3 TRP 88 + HB3 LYS 86 OK 79 98 100 81 4.9-8.0 4.0/2692=40, 2678/3.0=28...(6) HB3 ASP 65 + HB2 GLN 25 OK 37 62 95 62 1.8-8.5 11367/2.9=18, 290/4.6=16...(11) HD3 ARG 49 - HG2 PRO 129 poor 17 48 75 48 5.3-11.0 11511/2694=19, 11512=18...(4) HB3 ASP 30 - HB2 GLN 25 poor 8 89 30 30 3.8-12.7 3.8/6133=17, 2752/2697=4...(6) HE2 LYS 34 - HB2 GLN 25 lone 5 87 30 17 6.0-16.8 ~10807=8, 571/203=3 HE3 LYS 34 - HB2 GLN 25 lone 4 90 25 17 6.8-16.9 ~10807=8, 571/203=3 Violated in 0 structures by 0.00 A. Peak 2701 from aliabs.peaks (3.06, 2.19, 28.31 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-5.3 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.4-5.4 4.9=100 HB2 TYR 27 + HB2 GLN 25 OK 89 91 100 97 4.9-8.1 2.6/11462=83, 3.9/210=40...(13) HB3 TRP 88 + HB3 LYS 86 OK 79 97 100 81 4.9-8.0 4.0/2692=40, 2678/3.0=28...(6) HB3 ASP 65 + HB2 GLN 25 OK 38 64 95 63 1.8-8.5 11367/2.9=18, 290/4.6=16...(11) HD3 ARG 49 - HG2 PRO 129 poor 17 47 75 47 5.3-11.0 11511/2694=19, 11512=18...(4) HB3 ASP 30 - HB2 GLN 25 poor 8 89 30 30 3.8-12.7 3.8/6133=17, 8068/8875=4...(7) HE2 LYS 34 - HB2 GLN 25 lone 5 88 30 17 6.0-16.8 ~10807=8, 571/203=3 HE3 LYS 34 - HB2 GLN 25 lone 4 91 25 17 6.8-16.9 ~10807=8, 571/203=3 Violated in 0 structures by 0.00 A. Peak 2704 from aliabs.peaks (3.95, 1.39, 24.82 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-3.8 3.9=100 HA PHE 106 - HG2 LYS 86 far 0 99 0 - 6.9-10.2 HA LEU 29 - HG2 LYS 36 far 0 56 0 - 8.5-16.3 HA3 GLY 143 - HG2 LYS 86 far 0 93 0 - 9.2-22.0 HB3 SER 103 - HG2 LYS 86 far 0 92 0 - 9.6-14.9 HA2 GLY 143 - HG2 LYS 86 far 0 71 0 - 9.7-22.5 Violated in 0 structures by 0.00 A. Peak 2705 from aliabs.peaks (1.92, 1.39, 24.82 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 24 - HG2 LYS 36 far 2 34 5 - 5.3-18.0 HG13 ILE 83 - HG2 LYS 86 far 0 99 0 - 7.0-8.5 HB3 ARG 89 - HG2 LYS 86 far 0 78 0 - 7.5-11.1 HB2 ARG 89 - HG2 LYS 86 far 0 97 0 - 7.7-10.1 QE MET 68 - HG2 LYS 36 far 0 53 0 - 9.6-15.1 HG3 PRO 12 - HG2 LYS 36 far 0 56 0 - 9.6-30.0 Violated in 0 structures by 0.00 A. Peak 2706 from aliabs.peaks (2.19, 1.39, 24.82 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 HB2 GLN 25 - HG2 LYS 36 far 0 52 0 - 6.0-16.4 HG LEU 29 - HG2 LYS 36 far 0 27 0 - 8.0-14.7 Violated in 0 structures by 0.00 A. Peak 2707 from aliabs.peaks (1.39, 1.39, 24.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 86 + HG2 LYS 86 OK 100 100 - 100 HG2 LYS 36 + HG2 LYS 36 OK 49 49 - 100 Peak 2708 from aliabs.peaks (1.46, 1.39, 24.82 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 24 - HG2 LYS 36 far 2 40 5 - 3.3-18.5 HB3 LEU 29 - HG2 LYS 36 far 0 40 0 - 8.5-16.1 HG12 ILE 91 - HG2 LYS 86 far 0 71 0 - 8.7-10.9 HB2 LYS 76 - HG2 LYS 86 far 0 96 0 - 9.3-12.4 HB3 LEU 66 - HG2 LYS 36 far 0 55 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2709 from aliabs.peaks (1.70, 1.39, 24.82 ppm; 4.41 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 85 + HG2 LYS 86 OK 75 87 95 91 5.1-6.6 4.6/6982=56, ~8861=29...(10) HG LEU 26 - HG2 LYS 36 far 3 50 5 - 3.9-12.1 HB3 ARG 144 - HG2 LYS 86 far 0 60 0 - 5.9-24.9 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 6.9-11.1 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 7.3-12.3 HB3 GLU 81 - HG2 LYS 86 far 0 68 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2710 from aliabs.peaks (1.80, 1.39, 24.82 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 36 + HG2 LYS 36 OK 38 38 100 100 2.5-3.0 2.9=100 HB3 ARG 145 - HG2 LYS 86 far 15 98 15 - 5.0-23.0 HG LEU 39 - HG2 LYS 36 far 0 28 0 - 5.8-8.3 HB2 LYS 24 - HG2 LYS 36 far 0 46 0 - 6.1-17.6 HD2 LYS 34 - HG2 LYS 36 far 0 53 0 - 6.1-11.4 HB3 ARG 55 - HG2 LYS 36 far 0 42 0 - 7.2-21.5 HD3 LYS 34 - HG2 LYS 36 far 0 56 0 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 2711 from aliabs.peaks (3.06, 1.39, 24.82 ppm; 4.46 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=100 HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=100 HB2 TYR 27 - HG2 LYS 36 far 5 55 10 - 5.5-10.3 HB3 TRP 88 - HG2 LYS 86 far 0 98 0 - 6.7-9.4 HE2 LYS 34 - HG2 LYS 36 far 0 51 0 - 7.8-12.4 HE3 LYS 34 - HG2 LYS 36 far 0 54 0 - 7.9-13.2 HB3 ASP 30 - HG2 LYS 36 far 0 53 0 - 9.0-16.2 HB3 ASP 65 - HG2 LYS 36 far 0 34 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2712 from aliabs.peaks (3.06, 1.39, 24.82 ppm; 4.46 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=100 HB2 TYR 27 - HG2 LYS 36 far 5 55 10 - 5.5-10.3 HB3 TRP 88 - HG2 LYS 86 far 0 97 0 - 6.7-9.4 HE2 LYS 34 - HG2 LYS 36 far 0 52 0 - 7.8-12.4 HE3 LYS 34 - HG2 LYS 36 far 0 55 0 - 7.9-13.2 HB3 ASP 30 - HG2 LYS 36 far 0 53 0 - 9.0-16.2 HB3 ASP 65 - HG2 LYS 36 far 0 35 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2715 from aliabs.peaks (3.95, 1.46, 24.82 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.6-3.9 2675=100, 2704/1.8=76...(28) HA PHE 106 - HG3 LYS 86 far 0 99 0 - 6.2-9.7 HA3 GLY 143 - HG3 LYS 86 far 0 93 0 - 7.9-21.4 HB3 SER 103 - HG3 LYS 86 far 0 92 0 - 8.1-14.9 HA2 GLY 143 - HG3 LYS 86 far 0 71 0 - 8.4-22.0 Violated in 14 structures by 0.05 A. Peak 2716 from aliabs.peaks (1.92, 1.46, 24.82 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 89 - HG3 LYS 86 far 0 78 0 - 7.3-11.3 HG13 ILE 83 - HG3 LYS 86 far 0 99 0 - 7.6-8.6 HB2 ARG 89 - HG3 LYS 86 far 0 97 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 2717 from aliabs.peaks (2.19, 1.46, 24.82 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 2718 from aliabs.peaks (1.39, 1.46, 24.82 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 109 - HG3 LYS 86 far 0 100 0 - 6.5-9.8 HB VAL 82 - HG3 LYS 86 far 0 100 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 2719 from aliabs.peaks (1.46, 1.46, 24.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG3 LYS 86 OK 100 100 - 100 Peak 2720 from aliabs.peaks (1.70, 1.46, 24.82 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ARG 144 - HG3 LYS 86 far 3 60 5 - 4.5-24.8 HB2 LYS 85 - HG3 LYS 86 far 0 87 0 - 5.0-7.2 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 6.5-10.8 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 6.9-12.3 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 2721 from aliabs.peaks (1.80, 1.46, 24.82 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 145 - HG3 LYS 86 lone 0 98 25 0 3.7-22.8 Violated in 0 structures by 0.00 A. Peak 2722 from aliabs.peaks (3.06, 1.46, 24.82 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 98 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2723 from aliabs.peaks (3.06, 1.46, 24.82 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 97 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 2726 from aliabs.peaks (3.95, 1.70, 29.40 ppm; 4.00 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.9-2.5 2676=88, 2737/1.8=82...(38) HA3 GLY 94 + HD2 LYS 93 OK 36 62 60 98 3.2-8.0 9046/3016=28, ~3066=25...(22) HA PHE 106 - HD2 LYS 86 far 10 99 10 - 5.0-7.7 HA LEU 29 - HD2 LYS 93 far 0 66 0 - 6.0-16.1 HB3 SER 103 - HD2 LYS 86 far 0 92 0 - 8.9-13.3 HA3 GLY 143 - HD2 LYS 86 far 0 93 0 - 9.1-19.8 HA2 GLY 143 - HD2 LYS 86 far 0 71 0 - 9.8-20.5 HA ALA 60 - HD2 LYS 93 far 0 62 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 2727 from aliabs.peaks (1.92, 1.70, 29.40 ppm; 3.96 A): 1 out of 17 assignments used, quality = 1.00: * HB2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.6-3.1 3.5=100 HG13 ILE 83 - HD2 LYS 86 poor 16 99 55 29 4.7-5.9 6913/11562=15, 10761=10...(5) QE MET 68 - HD2 LYS 93 poor 13 64 20 - 4.8-11.5 HB3 PRO 98 - HD2 LYS 93 poor 8 33 25 - 3.5-15.8 HB2 ARG 89 - HD2 LYS 93 far 6 61 10 - 4.8-11.5 HB3 ARG 89 - HD2 LYS 93 far 4 45 10 - 3.4-11.6 HG3 PRO 12 - HD2 LYS 93 far 3 67 5 - 4.8-27.5 HB3 LYS 24 - HD2 LYS 93 far 2 42 5 - 5.1-21.6 HG2 PRO 12 - HD2 LYS 93 far 2 38 5 - 5.4-25.7 HB2 MET 59 - HD2 LYS 93 far 0 62 0 - 6.8-14.7 HB ILE 101 - HD2 LYS 93 far 0 51 0 - 7.4-18.6 HB3 ARG 89 - HD2 LYS 86 far 0 78 0 - 7.7-11.2 HB2 GLN 62 - HD2 LYS 93 far 0 40 0 - 8.0-15.8 HB2 ARG 89 - HD2 LYS 86 far 0 97 0 - 8.0-10.3 HB ILE 136 - HD2 LYS 86 far 0 95 0 - 8.8-13.2 HB3 LEU 69 - HD2 LYS 93 far 0 53 0 - 9.3-14.3 HB2 ARG 140 - HD2 LYS 86 far 0 100 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 2728 from aliabs.peaks (2.19, 1.70, 29.40 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 3.5-3.8 3.5=100 HG2 GLU 75 - HD2 LYS 93 far 0 53 0 - 5.9-16.0 HG LEU 29 - HD2 LYS 93 far 0 33 0 - 8.2-14.4 HB2 GLN 25 - HD2 LYS 93 far 0 63 0 - 9.2-18.5 HB2 MET 113 - HD2 LYS 86 far 0 99 0 - 9.7-14.9 Violated in 2 structures by 0.00 A. Peak 2729 from aliabs.peaks (1.39, 1.70, 29.40 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 93 + HD2 LYS 93 OK 42 42 100 100 2.2-3.0 3.0=100 HB2 ARG 109 - HD2 LYS 86 far 15 100 15 - 4.1-7.5 HB VAL 82 - HD2 LYS 86 far 0 100 0 - 5.4-7.6 HB2 LEU 69 - HD2 LYS 93 far 0 64 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 2730 from aliabs.peaks (1.46, 1.70, 29.40 ppm; 3.78 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 LYS 24 - HD2 LYS 93 far 2 48 5 - 4.0-23.6 HG13 ILE 101 - HD2 LYS 93 far 0 33 0 - 5.3-17.3 HG12 ILE 91 - HD2 LYS 93 far 0 40 0 - 6.4-11.8 HB3 LEU 29 - HD2 LYS 93 far 0 48 0 - 7.3-14.3 HG12 ILE 91 - HD2 LYS 86 far 0 71 0 - 7.8-9.6 HB2 LYS 76 - HD2 LYS 93 far 0 60 0 - 8.7-16.0 HB2 LYS 76 - HD2 LYS 86 far 0 96 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2731 from aliabs.peaks (1.70, 1.70, 29.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 86 + HD2 LYS 86 OK 100 100 - 100 HD2 LYS 93 + HD2 LYS 93 OK 65 65 - 100 Peak 2732 from aliabs.peaks (1.80, 1.70, 29.40 ppm; 2.58 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 72 - HD2 LYS 93 far 8 53 15 - 3.1-12.1 HB3 LEU 72 - HD2 LYS 93 far 3 63 5 - 3.5-12.0 HB3 ARG 145 - HD2 LYS 86 far 0 98 0 - 4.8-21.6 HB3 MET 68 - HD2 LYS 93 far 0 45 0 - 5.8-12.7 HB2 LYS 24 - HD2 LYS 93 far 0 56 0 - 5.9-22.6 HB3 MET 59 - HD2 LYS 93 far 0 43 0 - 6.8-14.0 HB2 MET 11 - HD2 LYS 93 far 0 54 0 - 7.0-25.1 Violated in 0 structures by 0.00 A. Peak 2733 from aliabs.peaks (3.06, 1.70, 29.40 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 98 0 - 5.2-7.6 HB3 ASP 30 - HD2 LYS 93 far 0 64 0 - 7.1-17.8 HB3 ASP 65 - HD2 LYS 93 far 0 42 0 - 7.4-16.1 HB3 TRP 88 - HD2 LYS 93 far 0 63 0 - 8.1-13.5 HB2 HIS 10 - HD2 LYS 93 far 0 45 0 - 8.2-29.5 HB3 HIS 10 - HD2 LYS 93 far 0 48 0 - 8.9-29.7 Violated in 0 structures by 0.00 A. Peak 2734 from aliabs.peaks (3.06, 1.70, 29.40 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 97 0 - 5.2-7.6 HB3 ASP 30 - HD2 LYS 93 far 0 63 0 - 7.1-17.8 HB3 ASP 65 - HD2 LYS 93 far 0 43 0 - 7.4-16.1 HB3 TRP 88 - HD2 LYS 93 far 0 62 0 - 8.1-13.5 HB2 HIS 10 - HD2 LYS 93 far 0 47 0 - 8.2-29.5 HB3 HIS 10 - HD2 LYS 93 far 0 47 0 - 8.9-29.7 Violated in 0 structures by 0.00 A. Peak 2737 from aliabs.peaks (3.95, 1.80, 29.40 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.9-3.3 2677=78, 3.0/2739=68...(38) HA PHE 106 - HD3 LYS 86 far 15 99 15 - 4.0-9.4 HB3 SER 103 - HD3 LYS 86 far 0 92 0 - 7.6-15.0 HA2 GLY 143 - HD3 LYS 86 far 0 71 0 - 8.5-20.0 HA3 GLY 143 - HD3 LYS 86 far 0 93 0 - 8.5-19.3 Violated in 0 structures by 0.00 A. Peak 2738 from aliabs.peaks (1.92, 1.80, 29.40 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.8 3.5=94, 2727/1.8=83...(45) HG13 ILE 83 - HD3 LYS 86 far 0 99 0 - 5.7-6.7 HB3 ARG 89 - HD3 LYS 86 far 0 78 0 - 8.1-11.9 HB2 ARG 89 - HD3 LYS 86 far 0 97 0 - 8.8-10.6 HB ILE 136 - HD3 LYS 86 far 0 95 0 - 9.4-13.6 HB2 ARG 140 - HD3 LYS 86 far 0 100 0 - 9.5-16.3 Violated in 13 structures by 0.20 A. Peak 2739 from aliabs.peaks (2.19, 1.80, 29.40 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.6-4.0 2699=94, 2728/1.8=80...(48) Violated in 20 structures by 0.38 A. Peak 2740 from aliabs.peaks (1.39, 1.80, 29.40 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 109 - HD3 LYS 86 far 5 100 5 - 4.6-8.7 HB VAL 82 - HD3 LYS 86 far 0 100 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 2741 from aliabs.peaks (1.46, 1.80, 29.40 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HD3 LYS 86 far 0 71 0 - 8.4-10.4 HB2 LYS 76 - HD3 LYS 86 far 0 96 0 - 9.0-12.3 QB ALA 134 - HD3 LYS 86 far 0 83 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2742 from aliabs.peaks (1.70, 1.80, 29.40 ppm; 2.64 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HD3 LYS 86 far 0 60 0 - 4.2-22.7 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 4.4-9.6 HB2 LYS 85 - HD3 LYS 86 far 0 87 0 - 5.1-8.1 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 7.9-12.2 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 2743 from aliabs.peaks (1.80, 1.80, 29.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 86 + HD3 LYS 86 OK 100 100 - 100 Peak 2744 from aliabs.peaks (3.06, 1.80, 29.40 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 98 0 - 5.7-8.8 Violated in 0 structures by 0.00 A. Peak 2745 from aliabs.peaks (3.06, 1.80, 29.40 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 97 0 - 5.7-8.8 Violated in 0 structures by 0.00 A. Peak 2748 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 4.50 A): 3 out of 18 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.0 2737/3.0=77, 2726/3.0=69...(40) HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.2-5.0 2737/3.0=77, 2726/3.0=69...(40) HA LEU 29 + HB3 ASP 30 OK 43 97 85 52 4.2-6.4 10848/1.8=23...(7) HA3 GLY 94 - HB3 ASP 30 far 9 93 10 - 5.3-14.5 HA LEU 29 - HE2 LYS 34 far 8 84 10 - 5.2-16.0 HA PHE 106 - HE3 LYS 86 far 5 99 5 - 5.2-9.7 HA PHE 106 - HE2 LYS 86 far 5 99 5 - 6.0-9.4 HA LEU 29 - HE3 LYS 34 far 0 92 0 - 6.3-15.8 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 7.3-20.1 HA3 GLY 94 - HE2 LYS 34 far 0 79 0 - 7.5-21.4 HA2 GLY 143 - HE3 LYS 86 far 0 71 0 - 8.0-20.1 HB3 SER 103 - HE3 LYS 86 far 0 92 0 - 8.2-14.8 HA TYR 112 - HE3 LYS 34 far 0 69 0 - 8.5-20.1 HA3 GLY 143 - HE2 LYS 86 far 0 93 0 - 8.5-20.2 HA2 GLY 143 - HE2 LYS 86 far 0 71 0 - 8.6-20.4 HA3 GLY 94 - HE3 LYS 34 far 0 87 0 - 8.6-20.7 HA TYR 112 - HE2 LYS 34 far 0 61 0 - 9.1-20.4 HB3 SER 103 - HE2 LYS 86 far 0 92 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2749 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 4.05 A): 2 out of 24 assignments used, quality = 1.00: * HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.6-4.9 2727/3.0=79, 2738/3.0=76...(42) HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.4-4.5 2727/3.0=79, 2738/3.0=76...(42) QE MET 68 - HE3 LYS 34 poor 18 89 20 - 3.7-14.9 QE MET 68 - HB3 ASP 30 poor 14 95 40 37 2.7-11.6 8450=24, 1995/8446=7...(5) QE MET 68 - HE2 LYS 34 poor 9 82 30 35 3.7-15.0 8450=16, 8450/1.8=15...(6) HB3 LYS 24 - HB3 ASP 30 far 7 68 10 - 3.2-14.0 HB3 LYS 24 - HE2 LYS 34 far 3 55 5 - 4.6-17.0 HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 5.7-8.4 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 5.7-7.9 HB3 LYS 24 - HE3 LYS 34 far 0 62 0 - 6.1-17.8 HB3 LEU 69 - HE2 LYS 34 far 0 69 0 - 6.5-19.0 HB3 LEU 69 - HE3 LYS 34 far 0 76 0 - 7.2-18.7 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 7.9-15.9 HB ILE 136 - HE3 LYS 86 far 0 94 0 - 8.2-14.0 HG3 PRO 12 - HB3 ASP 30 far 0 97 0 - 8.5-28.9 HB ILE 136 - HE2 LYS 86 far 0 95 0 - 8.5-13.1 HB3 ARG 89 - HE3 LYS 86 far 0 78 0 - 8.7-13.2 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 9.0-16.5 HB2 GLN 62 - HB3 ASP 30 far 0 65 0 - 9.3-19.7 HB2 ARG 89 - HE3 LYS 86 far 0 96 0 - 9.4-12.2 HB2 ARG 89 - HE2 LYS 86 far 0 97 0 - 9.5-12.5 HG2 PRO 12 - HB3 ASP 30 far 0 63 0 - 9.6-27.2 HB3 LEU 69 - HB3 ASP 30 far 0 83 0 - 9.7-18.7 HB3 ARG 89 - HE2 LYS 86 far 0 78 0 - 10.0-13.4 Violated in 4 structures by 0.01 A. Peak 2750 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.18 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.4-5.4 2739/3.0=81, 2728/3.0=81...(45) HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-5.3 2739/3.0=81, 2728/3.0=81...(45) HG LEU 29 + HB3 ASP 30 OK 23 55 65 64 2.2-7.4 6133/3.8=17, ~10536=16...(8) HG LEU 29 - HE3 LYS 34 poor 20 50 40 - 3.6-15.2 HG LEU 29 - HE2 LYS 34 poor 15 44 35 - 3.4-14.8 HB2 GLN 25 - HB3 ASP 30 far 9 93 10 - 3.8-12.7 HB2 GLN 25 - HE2 LYS 34 far 0 80 0 - 6.0-16.8 HG2 GLU 75 - HE3 LYS 34 far 0 76 0 - 6.1-24.8 HB2 GLN 25 - HE3 LYS 34 far 0 88 0 - 6.8-16.9 HG2 GLU 75 - HE2 LYS 34 far 0 69 0 - 7.4-24.9 HG2 GLU 75 - HB3 ASP 30 far 0 83 0 - 7.6-19.4 HB2 MET 113 - HE2 LYS 86 far 0 99 0 - 9.3-15.8 Violated in 1 structures by 0.00 A. Peak 2751 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.34 A): 2 out of 22 assignments used, quality = 1.00: * HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=64, 1.8/2752=31...(34) HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=64, 1.8/2752=31...(34) HB2 ARG 35 - HE3 LYS 34 poor 20 80 25 - 2.8-8.7 HB2 ARG 35 - HE2 LYS 34 poor 11 72 35 45 3.0-8.8 10797/7.2=10, 596/2.9=7...(15) HB2 ARG 35 - HB3 ASP 30 far 0 86 0 - 4.8-10.5 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 5.4-9.5 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 5.6-9.0 HB2 LEU 69 - HE3 LYS 34 far 0 89 0 - 6.8-18.9 HB3 LEU 39 - HE3 LYS 34 far 0 81 0 - 6.8-14.2 HB2 LEU 69 - HE2 LYS 34 far 0 82 0 - 7.3-19.3 HG LEU 116 - HE3 LYS 34 far 0 83 0 - 7.6-20.5 HB3 LEU 39 - HE2 LYS 34 far 0 74 0 - 7.6-14.0 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 7.7-10.2 HG3 LYS 93 - HB3 ASP 30 far 0 68 0 - 7.7-16.7 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 7.7-10.0 HG LEU 116 - HE2 LYS 34 far 0 75 0 - 7.8-20.5 HG2 LYS 36 - HE2 LYS 34 far 0 77 0 - 7.8-12.4 HG2 LYS 36 - HE3 LYS 34 far 0 84 0 - 7.9-13.2 HG2 LYS 36 - HB3 ASP 30 far 0 90 0 - 9.0-16.2 HB3 LEU 39 - HB3 ASP 30 far 0 88 0 - 9.1-15.7 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.1-17.2 HG3 LYS 93 - HE2 LYS 34 far 0 55 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2752 from aliabs.peaks (1.46, 3.06, 42.04 ppm; 3.67 A): 3 out of 17 assignments used, quality = 1.00: * HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=85, 1.8/2751=42...(35) HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=85, 1.8/2751=42...(35) HB3 LEU 29 + HB3 ASP 30 OK 34 77 70 64 3.4-6.8 6132/3.8=36, ~10848=12...(8) HB3 LEU 29 - HE3 LYS 34 poor 14 71 20 - 3.6-14.4 HB3 LEU 29 - HE2 LYS 34 poor 13 63 20 - 2.3-14.8 HB3 LYS 123 - HE3 LYS 34 far 8 83 10 - 1.9-24.3 HB3 LYS 123 - HE2 LYS 34 far 8 75 10 - 2.5-23.7 HG2 LYS 24 - HE2 LYS 34 far 6 63 10 - 2.5-17.4 HB3 LEU 66 - HE3 LYS 34 far 5 91 5 - 3.2-16.9 HB3 LEU 66 - HE2 LYS 34 far 4 84 5 - 4.2-16.8 HG2 LYS 24 - HB3 ASP 30 far 4 77 5 - 4.7-14.8 HG2 LYS 24 - HE3 LYS 34 far 4 71 5 - 3.7-18.0 HG LEU 126 - HE2 LYS 34 far 0 84 0 - 6.9-28.9 HG LEU 126 - HE3 LYS 34 far 0 92 0 - 8.6-29.1 QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 9.3-12.2 HB3 LEU 66 - HB3 ASP 30 far 0 97 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2753 from aliabs.peaks (1.70, 3.06, 42.04 ppm; 3.20 A): 2 out of 25 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 144 - HE2 LYS 86 poor 12 60 20 - 3.1-22.7 HB3 ARG 144 - HE3 LYS 86 poor 12 60 20 - 2.6-22.7 HG LEU 26 - HE2 LYS 34 far 12 78 15 - 3.6-15.6 HG LEU 26 - HE3 LYS 34 far 9 85 10 - 4.6-16.0 HB2 MET 68 - HE3 LYS 34 far 2 50 5 - 3.6-16.8 HB2 MET 68 - HE2 LYS 34 far 2 44 5 - 4.1-17.3 HB2 MET 68 - HB3 ASP 30 far 0 55 0 - 4.9-13.6 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 5.8-10.3 HB3 ARG 109 - HE3 LYS 86 far 0 80 0 - 5.9-9.9 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.6-8.4 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.8-8.0 HD2 LYS 93 - HB3 ASP 30 far 0 96 0 - 7.1-17.8 HB3 LEU 95 - HE3 LYS 34 far 0 92 0 - 7.1-21.3 HB3 LEU 95 - HE2 LYS 34 far 0 84 0 - 7.4-21.9 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 7.6-15.3 HG LEU 26 - HB3 ASP 30 far 0 92 0 - 8.3-12.9 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 8.6-14.4 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.6-16.6 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.1-16.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.7-12.5 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.7-14.6 HG LEU 97 - HE3 LYS 34 far 0 76 0 - 9.8-22.0 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2754 from aliabs.peaks (1.80, 3.06, 42.04 ppm; 3.56 A): 6 out of 32 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 92 92 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 89 89 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 82 82 100 100 2.2-3.0 2.9=100 HB3 ARG 145 - HE3 LYS 86 poor 20 98 20 - 2.9-20.9 HB3 ARG 145 - HE2 LYS 86 far 15 98 15 - 2.2-20.2 HD3 LYS 34 - HB3 ASP 30 far 10 97 10 - 4.4-11.9 HB3 MET 68 - HE2 LYS 34 far 6 59 10 - 3.3-16.1 HG LEU 39 - HE2 LYS 34 far 5 46 10 - 4.8-11.1 HB2 LYS 24 - HB3 ASP 30 far 4 86 5 - 2.3-13.2 HB2 ARG 124 - HE3 LYS 34 far 4 85 5 - 5.0-27.7 HB2 LYS 24 - HE3 LYS 34 far 4 80 5 - 4.8-18.4 HB2 ARG 124 - HE2 LYS 34 far 4 78 5 - 3.2-27.5 HB2 LYS 24 - HE2 LYS 34 far 4 72 5 - 3.3-17.7 HB3 MET 68 - HE3 LYS 34 far 3 66 5 - 5.0-15.7 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 5.1-11.2 HB3 MET 68 - HB3 ASP 30 far 0 72 0 - 5.5-14.4 HG LEU 39 - HE3 LYS 34 far 0 52 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 69 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 95 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 6.1-19.1 HB3 LEU 72 - HE3 LYS 34 far 0 88 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 69 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 76 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 75 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 81 0 - 8.7-22.0 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.7-17.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2755 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 95 95 - 100 HE3 LYS 34 + HE3 LYS 34 OK 90 90 - 100 HE2 LYS 34 + HE2 LYS 34 OK 79 79 - 100 Peak 2756 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 94 94 - 100 HE3 LYS 34 + HE3 LYS 34 OK 90 90 - 100 HE2 LYS 34 + HE2 LYS 34 OK 80 80 - 100 Reference assignment not found: HE3 LYS 86 - HE2 LYS 86 Peak 2759 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 4.50 A): 3 out of 18 assignments used, quality = 1.00: * HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.2-5.0 2737/3.0=77, 2726/3.0=69...(40) HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.0 2737/3.0=77, 2726/3.0=69...(40) HA LEU 29 + HB3 ASP 30 OK 43 95 85 53 4.2-6.4 10848/1.8=23...(7) HA3 GLY 94 - HB3 ASP 30 far 9 91 10 - 5.3-14.5 HA LEU 29 - HE2 LYS 34 far 9 86 10 - 5.2-16.0 HA PHE 106 - HE3 LYS 86 far 5 99 5 - 5.2-9.7 HA PHE 106 - HE2 LYS 86 far 5 99 5 - 6.0-9.4 HA LEU 29 - HE3 LYS 34 far 0 93 0 - 6.3-15.8 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 7.3-20.1 HA3 GLY 94 - HE2 LYS 34 far 0 81 0 - 7.5-21.4 HA2 GLY 143 - HE3 LYS 86 far 0 71 0 - 8.0-20.1 HB3 SER 103 - HE3 LYS 86 far 0 92 0 - 8.2-14.8 HA TYR 112 - HE3 LYS 34 far 0 70 0 - 8.5-20.1 HA3 GLY 143 - HE2 LYS 86 far 0 93 0 - 8.5-20.2 HA2 GLY 143 - HE2 LYS 86 far 0 71 0 - 8.6-20.4 HA3 GLY 94 - HE3 LYS 34 far 0 88 0 - 8.6-20.7 HA TYR 112 - HE2 LYS 34 far 0 63 0 - 9.1-20.4 HB3 SER 103 - HE2 LYS 86 far 0 92 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2760 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 4.05 A): 2 out of 24 assignments used, quality = 1.00: * HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.4-4.5 2727/3.0=79, 2738/3.0=76...(42) HB2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 3.6-4.9 2727/3.0=79, 2738/3.0=76...(42) QE MET 68 - HE3 LYS 34 poor 18 91 20 - 3.7-14.9 QE MET 68 - HB3 ASP 30 poor 14 93 40 36 2.7-11.6 8450=24, 1995/8446=7...(5) QE MET 68 - HE2 LYS 34 poor 11 84 35 36 3.7-15.0 8450=16, 8450/1.8=15...(8) HB3 LYS 24 - HB3 ASP 30 far 7 66 10 - 3.2-14.0 HB3 LYS 24 - HE2 LYS 34 far 3 57 5 - 4.6-17.0 HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 5.7-8.4 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 5.7-7.9 HB3 LYS 24 - HE3 LYS 34 far 0 63 0 - 6.1-17.8 HB3 LEU 69 - HE2 LYS 34 far 0 71 0 - 6.5-19.0 HB3 LEU 69 - HE3 LYS 34 far 0 78 0 - 7.2-18.7 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 7.9-15.9 HB ILE 136 - HE3 LYS 86 far 0 95 0 - 8.2-14.0 HG3 PRO 12 - HB3 ASP 30 far 0 96 0 - 8.5-28.9 HB ILE 136 - HE2 LYS 86 far 0 94 0 - 8.5-13.1 HB3 ARG 89 - HE3 LYS 86 far 0 78 0 - 8.7-13.2 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 9.0-16.5 HB2 GLN 62 - HB3 ASP 30 far 0 63 0 - 9.3-19.7 HB2 ARG 89 - HE3 LYS 86 far 0 97 0 - 9.4-12.2 HB2 ARG 89 - HE2 LYS 86 far 0 96 0 - 9.5-12.5 HG2 PRO 12 - HB3 ASP 30 far 0 61 0 - 9.6-27.2 HB3 LEU 69 - HB3 ASP 30 far 0 81 0 - 9.7-18.7 HB3 ARG 89 - HE2 LYS 86 far 0 78 0 - 10.0-13.4 Violated in 4 structures by 0.01 A. Peak 2761 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.18 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-5.3 2739/3.0=81, 2728/3.0=81...(45) HB3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.4-5.4 2739/3.0=81, 2728/3.0=81...(45) HG LEU 29 + HB3 ASP 30 OK 22 53 65 64 2.2-7.4 6133/3.8=17, ~10536=16...(8) HG LEU 29 - HE2 LYS 34 poor 16 46 35 - 3.4-14.8 HB2 GLN 25 - HB3 ASP 30 far 9 92 10 - 3.8-12.7 HG LEU 29 - HE3 LYS 34 poor 5 51 40 23 3.6-15.2 ~9779=6, ~8063=4...(8) HB2 GLN 25 - HE2 LYS 34 far 0 82 0 - 6.0-16.8 HG2 GLU 75 - HE3 LYS 34 far 0 78 0 - 6.1-24.8 HB2 GLN 25 - HE3 LYS 34 far 0 89 0 - 6.8-16.9 HG2 GLU 75 - HE2 LYS 34 far 0 71 0 - 7.4-24.9 HG2 GLU 75 - HB3 ASP 30 far 0 81 0 - 7.6-19.4 HB2 MET 113 - HE2 LYS 86 far 0 99 0 - 9.3-15.8 Violated in 1 structures by 0.00 A. Peak 2762 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.35 A): 2 out of 22 assignments used, quality = 1.00: * HG2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.3-4.0 3.9=64, 1.8/2752=32...(35) HG2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.5 3.9=64, 1.8/2752=32...(35) HB2 ARG 35 - HE2 LYS 34 poor 12 75 35 46 3.0-8.8 10797/7.2=10, 596/2.9=7...(15) HB2 ARG 35 - HE3 LYS 34 poor 10 81 25 47 2.8-8.7 10797/7.2=10...(16) HB2 ARG 35 - HB3 ASP 30 far 4 84 5 - 4.8-10.5 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 5.4-9.5 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 5.6-9.0 HB2 LEU 69 - HE3 LYS 34 far 0 91 0 - 6.8-18.9 HB3 LEU 39 - HE3 LYS 34 far 0 83 0 - 6.8-14.2 HB2 LEU 69 - HE2 LYS 34 far 0 84 0 - 7.3-19.3 HG LEU 116 - HE3 LYS 34 far 0 84 0 - 7.6-20.5 HB3 LEU 39 - HE2 LYS 34 far 0 76 0 - 7.6-14.0 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 7.7-10.2 HG3 LYS 93 - HB3 ASP 30 far 0 66 0 - 7.7-16.7 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 7.7-10.0 HG LEU 116 - HE2 LYS 34 far 0 77 0 - 7.8-20.5 HG2 LYS 36 - HE2 LYS 34 far 0 79 0 - 7.8-12.4 HG2 LYS 36 - HE3 LYS 34 far 0 86 0 - 7.9-13.2 HG2 LYS 36 - HB3 ASP 30 far 0 89 0 - 9.0-16.2 HB3 LEU 39 - HB3 ASP 30 far 0 86 0 - 9.1-15.7 HB2 LEU 69 - HB3 ASP 30 far 0 93 0 - 9.1-17.2 HG3 LYS 93 - HE2 LYS 34 far 0 57 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2763 from aliabs.peaks (1.46, 3.06, 42.04 ppm; 3.67 A): 3 out of 17 assignments used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.0-4.1 3.9=85, 1.8/2751=42...(35) HG3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.0-3.8 3.9=85, 1.8/2751=42...(35) HB3 LEU 29 + HB3 ASP 30 OK 34 75 70 64 3.4-6.8 6132/3.8=36, ~10848=12...(8) HB3 LEU 29 - HE3 LYS 34 poor 14 72 20 - 3.6-14.4 HB3 LEU 29 - HE2 LYS 34 poor 13 65 20 - 2.3-14.8 HB3 LYS 123 - HE3 LYS 34 far 8 84 10 - 1.9-24.3 HB3 LYS 123 - HE2 LYS 34 far 8 77 10 - 2.5-23.7 HG2 LYS 24 - HE2 LYS 34 far 7 65 10 - 2.5-17.4 HB3 LEU 66 - HE3 LYS 34 far 5 92 5 - 3.2-16.9 HB3 LEU 66 - HE2 LYS 34 far 4 86 5 - 4.2-16.8 HG2 LYS 24 - HB3 ASP 30 far 4 75 5 - 4.7-14.8 HG2 LYS 24 - HE3 LYS 34 far 4 72 5 - 3.7-18.0 HG LEU 126 - HE2 LYS 34 far 0 86 0 - 6.9-28.9 HG LEU 126 - HE3 LYS 34 far 0 93 0 - 8.6-29.1 QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.8-11.5 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 9.3-12.2 HB3 LEU 66 - HB3 ASP 30 far 0 95 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2764 from aliabs.peaks (1.70, 3.06, 42.04 ppm; 3.21 A): 2 out of 25 assignments used, quality = 1.00: * HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 144 - HE3 LYS 86 poor 12 60 20 - 2.6-22.7 HG LEU 26 - HE2 LYS 34 far 12 80 15 - 3.6-15.6 HB3 ARG 144 - HE2 LYS 86 poor 12 60 20 - 3.1-22.7 HG LEU 26 - HE3 LYS 34 far 9 87 10 - 4.6-16.0 HB2 MET 68 - HE3 LYS 34 far 3 51 5 - 3.6-16.8 HB2 MET 68 - HE2 LYS 34 far 2 46 5 - 4.1-17.3 HB2 MET 68 - HB3 ASP 30 far 0 53 0 - 4.9-13.6 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 5.8-10.3 HB3 ARG 109 - HE3 LYS 86 far 0 81 0 - 5.9-9.9 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.6-8.4 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.8-8.0 HD2 LYS 93 - HB3 ASP 30 far 0 94 0 - 7.1-17.8 HB3 LEU 95 - HE3 LYS 34 far 0 93 0 - 7.1-21.3 HB3 LEU 95 - HE2 LYS 34 far 0 86 0 - 7.4-21.9 HB3 LEU 95 - HB3 ASP 30 far 0 95 0 - 7.6-15.3 HG LEU 26 - HB3 ASP 30 far 0 90 0 - 8.3-12.9 HG3 ARG 89 - HE3 LYS 86 far 0 73 0 - 8.6-14.4 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.6-16.6 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 9.1-16.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.7-12.5 HG3 ARG 89 - HE2 LYS 86 far 0 73 0 - 9.7-14.6 HG LEU 97 - HE3 LYS 34 far 0 78 0 - 9.8-22.0 HB3 GLU 81 - HE3 LYS 86 far 0 68 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2765 from aliabs.peaks (1.80, 3.06, 42.04 ppm; 3.58 A): 6 out of 32 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 93 93 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 91 91 100 100 2.2-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 87 87 100 100 2.2-3.0 2.9=100 HD2 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.2-3.0 2.9=100 HB3 ARG 145 - HE3 LYS 86 poor 20 98 20 - 2.9-20.9 HB3 ARG 145 - HE2 LYS 86 far 15 98 15 - 2.2-20.2 HD3 LYS 34 - HB3 ASP 30 far 10 96 10 - 4.4-11.9 HB3 MET 68 - HE2 LYS 34 far 6 61 10 - 3.3-16.1 HG LEU 39 - HE2 LYS 34 far 5 48 10 - 4.8-11.1 HB2 ARG 124 - HE3 LYS 34 far 4 87 5 - 5.0-27.7 HB2 LYS 24 - HB3 ASP 30 far 4 84 5 - 2.3-13.2 HB2 LYS 24 - HE3 LYS 34 far 4 81 5 - 4.8-18.4 HB2 ARG 124 - HE2 LYS 34 far 4 80 5 - 3.2-27.5 HB2 LYS 24 - HE2 LYS 34 far 4 75 5 - 3.3-17.7 HB3 MET 68 - HE3 LYS 34 far 3 68 5 - 5.0-15.7 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 5.1-11.2 HB3 MET 68 - HB3 ASP 30 far 0 71 0 - 5.5-14.4 HG LEU 39 - HE3 LYS 34 far 0 53 0 - 5.7-11.3 HD3 LYS 36 - HE3 LYS 34 far 0 70 0 - 5.8-11.0 HD2 LYS 34 - HB3 ASP 30 far 0 93 0 - 5.9-12.4 HG LEU 72 - HB3 ASP 30 far 0 81 0 - 6.0-17.1 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 6.1-19.1 HB3 LEU 72 - HE3 LYS 34 far 0 90 0 - 7.1-21.6 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.2-13.4 HG LEU 72 - HE2 LYS 34 far 0 71 0 - 7.6-20.9 HG LEU 72 - HE3 LYS 34 far 0 78 0 - 7.8-20.4 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 8.6-13.4 HB3 LEU 72 - HE2 LYS 34 far 0 83 0 - 8.7-22.0 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 9.7-17.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2766 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 91 91 - 100 HE2 LYS 34 + HE2 LYS 34 OK 81 81 - 100 Reference assignment not found: HE2 LYS 86 - HE3 LYS 86 Peak 2767 from aliabs.peaks (3.06, 3.06, 42.04 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 86 + HE3 LYS 86 OK 100 100 - 100 HE2 LYS 86 + HE2 LYS 86 OK 100 100 - 100 HB3 ASP 30 + HB3 ASP 30 OK 93 93 - 100 HE3 LYS 34 + HE3 LYS 34 OK 92 92 - 100 HE2 LYS 34 + HE2 LYS 34 OK 82 82 - 100 Peak 2770 from aliabs.peaks (4.64, 4.64, 53.94 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ARG 124 + HA ARG 124 OK 75 75 - 100 HA ASP 16 + HA ASP 16 OK 50 50 - 100 HA ASN 139 + HA ASN 139 OK 42 42 - 100 Peak 2771 from aliabs.peaks (1.62, 4.64, 53.94 ppm; 4.08 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 - HA ASN 139 poor 7 46 60 26 1.8-12.0 10495/3.0=5, ~10493=4...(11) HG2 ARG 144 - HA ASN 139 poor 5 35 60 23 2.4-11.8 ~10493=4, ~10495=4...(9) HD2 LYS 24 - HA ASP 16 far 3 62 5 - 4.7-23.0 HD2 LYS 61 - HA ASP 16 far 2 41 5 - 5.2-12.2 HG2 ARG 141 - HA ASN 139 far 0 39 0 - 5.6-8.0 HG3 LYS 34 - HA ARG 124 far 0 76 0 - 6.3-24.3 HD3 LYS 61 - HA ASP 16 far 0 39 0 - 6.4-12.9 HB2 LEU 79 - HA ARG 124 far 0 49 0 - 7.6-11.3 HG LEU 108 - HA LEU 87 far 0 95 0 - 7.7-10.6 HB2 LYS 114 - HA ASN 139 far 0 21 0 - 8.1-17.7 HB2 LEU 97 - HA LEU 87 far 0 92 0 - 8.1-14.7 HB3 LEU 26 - HA ARG 124 far 0 47 0 - 8.8-19.7 HB3 LEU 64 - HA ASP 16 far 0 62 0 - 9.5-16.7 HB3 LEU 26 - HA ASP 16 far 0 37 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 2772 from aliabs.peaks (1.24, 4.64, 53.94 ppm; 4.22 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.9 3.0=100 HG13 ILE 58 - HA ASP 16 poor 12 59 20 - 4.1-9.8 HG12 ILE 58 - HA ASP 16 far 10 64 15 - 3.8-11.5 HG2 LYS 61 - HA ASP 16 far 2 49 5 - 5.0-11.9 HG3 LYS 61 - HA ASP 16 far 2 37 5 - 4.6-12.5 HD3 LYS 123 - HA ARG 124 far 0 75 0 - 5.9-7.3 QG2 THR 107 - HA ASP 16 far 0 47 0 - 8.3-15.1 HB3 LEU 97 - HA LEU 87 far 0 63 0 - 8.8-14.9 HB3 LEU 97 - HA ASP 16 far 0 34 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 2773 from aliabs.peaks (1.31, 4.64, 53.94 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-4.3 2.1/2802=96, 4.3=80...(16) HG2 LYS 85 - HA LEU 87 far 8 76 10 - 3.1-8.2 HG3 LYS 24 - HA ASP 16 far 0 64 0 - 6.6-22.4 QB ALA 60 - HA ASP 16 far 0 36 0 - 6.7-12.3 QB ALA 104 - HA LEU 87 far 0 89 0 - 7.1-9.0 HG12 ILE 83 - HA ASN 139 far 0 42 0 - 7.5-10.6 HG LEU 79 - HA ARG 124 far 0 79 0 - 9.1-14.2 HG2 LYS 85 - HA ASN 139 far 0 29 0 - 9.8-17.6 HG12 ILE 83 - HA LEU 87 far 0 97 0 - 9.9-11.5 Violated in 11 structures by 0.09 A. Peak 2774 from aliabs.peaks (0.71, 4.64, 53.94 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-3.3 2802=100, 2803/3.0=62...(22) QD1 LEU 87 + HA LEU 87 OK 96 96 100 100 3.5-4.1 2.1/2802=86, 2810=78...(22) QD2 LEU 66 - HA ASP 16 far 0 39 0 - 6.1-17.9 QD2 LEU 39 - HA ARG 124 far 0 66 0 - 7.3-11.9 QD2 LEU 66 - HA ARG 124 far 0 49 0 - 8.3-12.4 QD2 LEU 39 - HA ASP 16 far 0 53 0 - 8.7-19.7 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 8.9-16.3 QD1 LEU 87 - HA ASN 139 far 0 41 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 2775 from aliabs.peaks (0.72, 4.64, 53.94 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-4.1 2.1/2802=77, 2810=63...(22) QD2 LEU 87 + HA LEU 87 OK 96 96 100 100 1.9-3.3 2802=93, 2.1/2810=51...(20) QD2 LEU 39 - HA ARG 124 far 0 43 0 - 7.3-11.9 QD2 LEU 39 - HA ASP 16 far 0 34 0 - 8.7-19.7 QD2 LEU 87 - HA ASN 139 far 0 41 0 - 8.9-16.3 QD1 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 2778 from aliabs.peaks (4.64, 1.62, 42.12 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 62 - HB3 LEU 64 far 0 94 0 - 6.3-8.9 HA GLN 111 - HB3 LEU 64 far 0 67 0 - 7.4-9.2 HA ASP 16 - HB3 LEU 64 far 0 78 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 2779 from aliabs.peaks (1.62, 1.62, 42.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 64 + HB3 LEU 64 OK 91 91 - 100 Peak 2780 from aliabs.peaks (1.24, 1.62, 42.12 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 + HB3 LEU 64 OK 65 74 100 89 2.9-4.8 9252=27, 10916/3.1=24...(27) HB3 LEU 97 + HB3 LEU 64 OK 44 55 80 100 2.0-9.1 4.8/9131=33, 3.0/3190=26...(60) HG12 ILE 101 - HB3 LEU 64 far 5 94 5 - 5.3-9.1 HG12 ILE 58 - HB3 LEU 64 far 0 93 0 - 5.9-9.3 HG13 ILE 58 - HB3 LEU 64 far 0 88 0 - 6.6-10.3 HG2 LYS 61 - HB3 LEU 64 far 0 76 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 2781 from aliabs.peaks (1.31, 1.62, 42.12 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 85 + HB2 LEU 87 OK 57 76 75 100 2.9-7.4 6973/11672=35...(56) QB ALA 104 - HB3 LEU 64 poor 20 80 25 - 4.1-7.0 HG3 LYS 24 - HB3 LEU 64 far 5 93 5 - 1.6-16.0 QB ALA 60 - HB3 LEU 64 far 3 57 5 - 5.6-7.0 HG12 ILE 83 - HB2 LEU 87 far 0 97 0 - 8.2-11.4 QB ALA 104 - HB2 LEU 87 far 0 89 0 - 8.7-10.6 HG LEU 79 - HB2 LEU 87 far 0 100 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 2782 from aliabs.peaks (0.71, 1.62, 42.12 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 87 OK 96 96 100 100 1.9-2.6 3.2=100 QD2 LEU 66 - HB3 LEU 64 far 3 62 5 - 5.4-8.9 QD2 LEU 39 - HB3 LEU 64 far 0 81 0 - 7.8-10.4 QD2 LEU 87 - HB3 LEU 64 far 0 94 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2783 from aliabs.peaks (0.72, 1.62, 42.12 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.6 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 96 96 100 100 2.2-3.2 3.1=100 QD2 LEU 39 - HB3 LEU 64 far 0 55 0 - 7.8-10.4 QD2 LEU 87 - HB3 LEU 64 far 0 87 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2786 from aliabs.peaks (4.64, 1.24, 42.12 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2787 from aliabs.peaks (1.62, 1.24, 42.12 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 108 - HB3 LEU 87 far 0 95 0 - 7.4-11.5 HB2 LEU 97 - HB3 LEU 87 far 0 92 0 - 8.9-15.2 HB2 LEU 79 - HB3 LEU 87 far 0 71 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2788 from aliabs.peaks (1.24, 1.24, 42.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 2789 from aliabs.peaks (1.31, 1.24, 42.12 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 + HB3 LEU 87 OK 23 76 30 100 4.5-7.6 2813/3.2=31, 2781/1.8=27...(61) QB ALA 104 - HB3 LEU 87 far 0 89 0 - 8.5-9.9 HG12 ILE 83 - HB3 LEU 87 far 0 97 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2790 from aliabs.peaks (0.71, 1.24, 42.12 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.0-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 2791 from aliabs.peaks (0.72, 1.24, 42.12 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.1 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.0-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2794 from aliabs.peaks (4.64, 1.31, 26.06 ppm; 6.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-4.3 4.3=100 HA PRO 129 + HG LEU 79 OK 60 87 100 68 4.7-7.9 10270/10979=54...(6) HA ARG 124 - HG LEU 79 far 0 85 0 - 9.1-14.2 HA GLN 111 - HG LEU 79 far 0 62 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 2795 from aliabs.peaks (1.62, 1.31, 26.06 ppm; 4.62 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 57 57 100 100 2.2-3.0 3.0=100 HG LEU 108 - HG LEU 87 far 0 95 0 - 7.2-11.6 HG LEU 108 - HG LEU 79 far 0 80 0 - 8.5-12.6 HB2 LYS 114 - HG LEU 79 far 0 45 0 - 8.6-13.2 HB2 LEU 79 - HG LEU 87 far 0 71 0 - 9.1-12.9 HB2 LEU 97 - HG LEU 87 far 0 92 0 - 9.1-17.0 HB2 LEU 87 - HG LEU 79 far 0 89 0 - 9.2-14.0 HG3 ARG 49 - HG LEU 79 far 0 87 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2796 from aliabs.peaks (1.24, 1.31, 26.06 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 132 + HG LEU 79 OK 44 48 95 97 1.8-5.8 ~8738=35, ~8738=34...(29) QG2 THR 107 - HG LEU 79 far 0 68 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 2797 from aliabs.peaks (1.31, 1.31, 26.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 89 89 - 100 Peak 2798 from aliabs.peaks (0.71, 1.31, 26.06 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 89 0 - 7.3-11.1 QD1 LEU 87 - HG LEU 79 far 0 82 0 - 7.4-10.0 QD2 LEU 66 - HG LEU 79 far 0 57 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2799 from aliabs.peaks (0.72, 1.31, 26.06 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 79 far 0 82 0 - 7.3-11.1 QD1 LEU 87 - HG LEU 79 far 0 89 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 2802 from aliabs.peaks (4.64, 0.71, 22.08 ppm; 2.81 A): 1 out of 6 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.9-3.3 3.0/2803=42, 3.0/2804=41...(22) HA ASP 32 - QD2 LEU 39 far 0 70 0 - 6.7-10.5 HA ARG 124 - QD2 LEU 39 far 0 69 0 - 7.3-11.9 HA GLN 111 - QD2 LEU 39 far 0 48 0 - 7.4-12.7 HA ASP 16 - QD2 LEU 39 far 0 57 0 - 8.7-19.7 HA ASN 139 - QD2 LEU 87 far 0 97 0 - 8.9-16.3 Violated in 17 structures by 0.27 A. Peak 2803 from aliabs.peaks (1.62, 0.71, 22.08 ppm; 3.10 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=95, 1.8/2804=72...(30) HB3 LEU 26 + QD2 LEU 39 OK 28 42 70 94 2.5-7.2 3.1/8121=21...(28) HG3 LYS 34 - QD2 LEU 39 far 3 70 5 - 4.6-8.6 HD2 LYS 24 - QD2 LEU 39 far 0 70 0 - 5.0-11.8 HG LEU 108 - QD2 LEU 87 far 0 95 0 - 5.1-10.3 HB2 LEU 79 - QD2 LEU 87 far 0 71 0 - 7.4-10.7 HB2 LEU 97 - QD2 LEU 87 far 0 92 0 - 7.5-14.3 HB3 LEU 64 - QD2 LEU 39 far 0 70 0 - 7.8-10.4 HB2 LYS 114 - QD2 LEU 39 far 0 35 0 - 7.9-13.0 HB2 LEU 79 - QD2 LEU 39 far 0 44 0 - 8.5-12.6 HB3 LEU 64 - QD2 LEU 87 far 0 99 0 - 9.3-15.0 HG3 ARG 49 - QD2 LEU 39 far 0 71 0 - 9.5-13.1 HB2 LEU 97 - QD2 LEU 39 far 0 61 0 - 9.6-14.6 HG LEU 108 - QD2 LEU 39 far 0 64 0 - 9.8-12.5 Violated in 1 structures by 0.00 A. Peak 2804 from aliabs.peaks (1.24, 0.71, 22.08 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 HD3 LYS 123 - QD2 LEU 39 far 0 69 0 - 7.2-11.8 QG2 THR 107 - QD2 LEU 39 far 0 53 0 - 7.2-11.6 HB3 LEU 97 - QD2 LEU 87 far 0 63 0 - 7.4-14.1 QG2 THR 107 - QD2 LEU 87 far 0 83 0 - 7.9-12.5 HB2 LEU 132 - QD2 LEU 87 far 0 60 0 - 8.8-14.4 HG12 ILE 58 - QD2 LEU 39 far 0 72 0 - 8.9-13.6 HB3 LEU 97 - QD2 LEU 39 far 0 38 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2805 from aliabs.peaks (1.31, 0.71, 22.08 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 + QD2 LEU 87 OK 45 76 60 99 1.7-6.4 2813/2.1=26, 4.0/8904=24...(57) HG3 LYS 24 - QD2 LEU 39 far 4 71 5 - 3.2-12.4 HG12 ILE 83 - QD2 LEU 87 far 0 97 0 - 6.0-10.6 QB ALA 104 - QD2 LEU 87 far 0 89 0 - 6.4-9.1 HG LEU 79 - QD2 LEU 87 far 0 100 0 - 7.3-11.1 HG3 LYS 24 - QD2 LEU 87 far 0 99 0 - 9.8-23.8 Violated in 0 structures by 0.00 A. Peak 2806 from aliabs.peaks (0.71, 0.71, 22.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 QD2 LEU 39 + QD2 LEU 39 OK 60 60 - 100 Peak 2807 from aliabs.peaks (0.72, 0.71, 22.08 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 87 + QD2 LEU 87 OK 96 96 - 100 QD2 LEU 39 + QD2 LEU 39 OK 38 38 - 100 Reference assignment not found: QD1 LEU 87 - QD2 LEU 87 Peak 2810 from aliabs.peaks (4.64, 0.72, 25.72 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.5-4.1 2802/2.1=91, 4.0=73...(26) HA ASN 139 - QD1 LEU 87 far 0 97 0 - 9.6-16.2 Violated in 16 structures by 0.22 A. Peak 2811 from aliabs.peaks (1.62, 0.72, 25.72 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.6 3.2=100 HG LEU 108 - QD1 LEU 87 far 0 95 0 - 7.1-10.5 HB2 LEU 79 - QD1 LEU 87 far 0 71 0 - 7.5-9.4 HB2 LEU 97 - QD1 LEU 87 far 0 92 0 - 9.5-14.5 HG3 ARG 144 - QD1 LEU 87 far 0 100 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 2812 from aliabs.peaks (1.24, 0.72, 25.72 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-3.1 3.2=100 QG2 THR 107 - QD1 LEU 87 far 0 83 0 - 9.3-12.1 HB2 LEU 132 - QD1 LEU 87 far 0 60 0 - 9.4-13.2 HB3 LEU 97 - QD1 LEU 87 far 0 63 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 2813 from aliabs.peaks (1.31, 0.72, 25.72 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 85 + QD1 LEU 87 OK 72 76 95 99 1.6-4.7 10040=27, 1.8/10049=25...(57) HG12 ILE 83 - QD1 LEU 87 far 0 97 0 - 6.0-9.7 HG LEU 79 - QD1 LEU 87 far 0 100 0 - 7.4-10.0 QB ALA 104 - QD1 LEU 87 far 0 89 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 2814 from aliabs.peaks (0.71, 0.72, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 87 + QD1 LEU 87 OK 96 96 - 100 Reference assignment not found: QD2 LEU 87 - QD1 LEU 87 Peak 2815 from aliabs.peaks (0.72, 0.72, 25.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 2818 from aliabs.peaks (4.19, 4.19, 60.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HA TRP 88 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 30 30 - 100 Peak 2819 from aliabs.peaks (3.31, 4.19, 60.27 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 109 - HA TRP 88 far 0 97 0 - 6.0-10.6 HD2 ARG 124 - HA PHE 38 far 0 40 0 - 8.3-17.3 Violated in 0 structures by 0.00 A. Peak 2820 from aliabs.peaks (3.07, 4.19, 60.27 ppm; 4.02 A): 1 out of 8 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 34 - HA PHE 38 far 2 32 5 - 4.2-12.8 HE2 LYS 34 - HA PHE 38 far 0 29 0 - 5.8-11.9 HE2 LYS 86 - HA TRP 88 far 0 98 0 - 9.1-10.4 HE3 LYS 86 - HA TRP 88 far 0 97 0 - 9.2-10.2 HA2 GLY 78 - HA TRP 88 far 0 99 0 - 9.2-12.1 HB3 ASP 30 - HA PHE 38 far 0 39 0 - 9.5-16.7 HB2 TYR 27 - HA PHE 38 far 0 33 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2822 from aliabs.peaks (7.25, 4.19, 60.27 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 88 + HA TRP 88 OK 100 100 100 100 1.3-3.1 11061=76, 8998/8976=57...(17) Violated in 0 structures by 0.00 A. Peak 2828 from aliabs.peaks (2.40, 4.19, 60.27 ppm; 3.90 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 2.1-3.3 2953=100, 2.1/8976=73...(25) HG3 GLU 37 - HA PHE 38 far 2 25 10 - 4.0-6.7 QE MET 46 - HA PHE 38 far 0 32 0 - 7.0-12.3 HG3 MET 59 - HA TRP 88 far 0 100 0 - 7.3-12.9 HG2 MET 46 - HA PHE 38 far 0 38 0 - 7.3-12.1 HG2 MET 59 - HA TRP 88 far 0 99 0 - 7.6-11.5 HG3 GLN 25 - HA PHE 38 far 0 39 0 - 9.1-15.4 HG2 MET 68 - HA TRP 88 far 0 71 0 - 9.2-13.0 HB3 PRO 118 - HA PHE 38 far 0 37 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 2830 from aliabs.peaks (4.19, 3.31, 29.06 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA THR 102 - HB2 TRP 88 far 0 63 0 - 8.6-12.4 HA LEU 64 - HB2 TRP 88 far 0 99 0 - 8.7-12.2 HA ILE 101 - HB2 TRP 88 far 0 68 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 2831 from aliabs.peaks (3.31, 3.31, 29.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 88 + HB2 TRP 88 OK 100 100 - 100 Peak 2832 from aliabs.peaks (3.07, 3.31, 29.06 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HB2 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 86 - HB2 TRP 88 far 0 97 0 - 7.7-10.5 HE2 LYS 86 - HB2 TRP 88 far 0 98 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 2833 from aliabs.peaks (7.48, 3.31, 29.06 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-3.7 3.9=100 H TYR 70 - HB2 TRP 88 far 0 78 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2840 from aliabs.peaks (4.19, 3.07, 29.06 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.0 3.0=100 HA THR 102 - HB3 TRP 88 far 0 63 0 - 8.3-12.8 HA LEU 64 - HB3 TRP 88 far 0 99 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 2841 from aliabs.peaks (3.31, 3.07, 29.06 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HB3 TRP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HB3 TRP 88 far 10 97 10 - 4.5-10.3 Violated in 0 structures by 0.00 A. Peak 2842 from aliabs.peaks (3.07, 3.07, 29.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 88 + HB3 TRP 88 OK 100 100 - 100 Peak 2843 from aliabs.peaks (7.48, 3.07, 29.06 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.5-3.8 3.9=100 H TYR 70 - HB3 TRP 88 far 0 78 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 2849 from aliabs.peaks (4.30, 4.30, 59.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 89 + HA ARG 89 OK 100 100 - 100 Peak 2850 from aliabs.peaks (1.93, 4.30, 59.11 ppm; 3.08 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 89 + HA ARG 89 OK 100 100 100 100 2.9-3.0 3.0=100 HB ILE 101 - HA ARG 89 far 0 60 0 - 5.2-11.7 HB2 LYS 86 - HA ARG 89 far 0 97 0 - 6.7-8.7 HB2 MET 59 - HA ARG 89 far 0 81 0 - 7.5-11.7 HB3 LEU 69 - HA ARG 89 far 0 63 0 - 8.1-12.9 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 8.4-11.1 QE MET 68 - HA ARG 89 far 0 87 0 - 9.4-12.1 HG3 PRO 12 - HA ARG 89 far 0 97 0 - 9.5-23.0 HG2 PRO 12 - HA ARG 89 far 0 92 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 2851 from aliabs.peaks (1.90, 4.30, 59.11 ppm; 3.28 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LYS 93 - HA ARG 89 far 5 98 5 - 4.5-7.3 HB ILE 101 - HA ARG 89 far 0 100 0 - 5.2-11.7 HB2 LYS 86 - HA ARG 89 far 0 78 0 - 6.7-8.7 HB2 MET 59 - HA ARG 89 far 0 96 0 - 7.5-11.7 HB3 LEU 69 - HA ARG 89 far 0 100 0 - 8.1-12.9 HB3 LYS 24 - HA ARG 89 far 0 100 0 - 8.1-21.8 QE MET 68 - HA ARG 89 far 0 92 0 - 9.4-12.1 HG3 PRO 12 - HA ARG 89 far 0 76 0 - 9.5-23.0 Violated in 0 structures by 0.00 A. Peak 2852 from aliabs.peaks (1.67, 4.30, 59.11 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.99: * HG2 ARG 89 + HA ARG 89 OK 99 100 100 99 2.3-3.6 3.8=86, 1.8/2853=74...(8) HG LEU 97 - HA ARG 89 far 13 87 15 - 3.7-7.9 HD3 LYS 93 - HA ARG 89 far 10 100 10 - 2.2-9.8 HB2 LEU 95 - HA ARG 89 far 0 100 0 - 7.8-11.0 HB2 ARG 145 - HA ARG 89 far 0 100 0 - 9.9-28.6 Violated in 2 structures by 0.01 A. Peak 2853 from aliabs.peaks (1.72, 4.30, 59.11 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.99: * HG3 ARG 89 + HA ARG 89 OK 99 100 100 99 2.0-3.5 3.8=83, 1.8/2852=71...(7) HD2 LYS 93 - HA ARG 89 far 9 87 10 - 3.8-10.3 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 7.5-10.5 HB3 ARG 109 - HA ARG 89 far 0 100 0 - 8.9-12.3 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2854 from aliabs.peaks (3.25, 4.30, 59.11 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HA ARG 89 OK 99 100 100 99 3.3-4.2 3.0/2853=76, 3.0/2852=76...(5) HD3 ARG 89 + HA ARG 89 OK 92 93 100 99 3.1-4.3 3.0/2853=76, 3.0/2852=76...(5) Violated in 0 structures by 0.00 A. Peak 2855 from aliabs.peaks (3.23, 4.30, 59.11 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HA ARG 89 OK 99 100 100 99 3.1-4.3 3.0/2853=76, 3.0/2852=76...(5) HD2 ARG 89 + HA ARG 89 OK 92 93 100 98 3.3-4.2 3.0/2853=76, 3.0/2852=76...(5) Violated in 0 structures by 0.00 A. Peak 2858 from aliabs.peaks (4.25, 4.30, 59.11 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 92 + HA ARG 89 OK 100 100 100 100 4.3-5.4 2999=100, 2.1/8947=78...(16) HB THR 99 + HA ARG 89 OK 33 89 50 75 3.0-9.4 2.1/8949=35...(9) HA LYS 93 - HA ARG 89 far 0 63 0 - 5.6-7.4 HB THR 102 - HA ARG 89 far 0 87 0 - 9.9-14.5 HA LEU 95 - HA ARG 89 far 0 73 0 - 9.9-11.4 Violated in 16 structures by 0.42 A. Peak 2859 from aliabs.peaks (4.30, 1.93, 28.79 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.9-3.0 3.0=100 HA ARG 89 - HB2 LYS 86 far 0 60 0 - 6.7-8.7 HA SER 100 - HB2 ARG 89 far 0 100 0 - 7.5-12.9 HA SER 100 - HB2 LYS 86 far 0 60 0 - 8.9-16.0 HA ARG 140 - HB2 LYS 86 far 0 57 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 2860 from aliabs.peaks (1.93, 1.93, 28.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 89 + HB2 ARG 89 OK 100 100 - 100 HB2 LYS 86 + HB2 LYS 86 OK 55 55 - 100 Peak 2861 from aliabs.peaks (1.90, 1.93, 28.79 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.4-9.4 HB3 LYS 93 - HB2 ARG 89 far 0 98 0 - 5.6-8.6 HB2 LYS 86 - HB2 ARG 89 far 0 78 0 - 5.7-8.3 HB2 ARG 144 - HB2 LYS 86 far 0 31 0 - 6.1-26.2 HG13 ILE 83 - HB2 LYS 86 far 0 29 0 - 6.9-8.0 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 7.7-14.3 HB ILE 101 - HB2 LYS 86 far 0 60 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2862 from aliabs.peaks (1.67, 1.93, 28.79 ppm; 3.35 A): 1 out of 11 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-2.9 2.8=100 HD3 LYS 93 - HB2 ARG 89 far 10 100 10 - 3.8-11.1 HB2 ARG 145 - HB2 LYS 86 far 3 60 5 - 3.2-23.7 HG2 ARG 89 - HB2 LYS 86 far 0 60 0 - 4.9-10.3 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 5.0-10.8 HG13 ILE 136 - HB2 LYS 86 far 0 60 0 - 8.6-14.9 HB2 ARG 145 - HB2 ARG 89 far 0 100 0 - 9.4-29.5 HB2 LEU 95 - HB2 ARG 89 far 0 100 0 - 9.5-13.2 HG LEU 97 - HB2 LYS 86 far 0 46 0 - 9.6-14.6 HG2 ARG 140 - HB2 LYS 86 far 0 55 0 - 9.8-17.5 HD3 LYS 93 - HB2 LYS 86 far 0 60 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2863 from aliabs.peaks (1.72, 1.93, 28.79 ppm; 3.14 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HD2 LYS 86 + HB2 LYS 86 OK 37 37 100 100 2.6-3.1 3.5=73, 1.8/2738=65...(48) HD2 LYS 93 - HB2 ARG 89 far 0 87 0 - 4.8-11.5 HG3 ARG 89 - HB2 LYS 86 far 0 60 0 - 4.9-10.2 HB3 ARG 109 - HB2 LYS 86 far 0 60 0 - 5.4-9.4 HB3 ARG 144 - HB2 LYS 86 far 0 59 0 - 5.7-25.0 HB2 LYS 85 - HB2 LYS 86 far 0 59 0 - 6.6-7.2 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.0-10.3 HB2 LYS 85 - HB2 ARG 89 far 0 99 0 - 8.6-10.0 HB3 LEU 95 - HB2 ARG 89 far 0 78 0 - 8.7-13.0 HB3 GLU 81 - HB2 LYS 86 far 0 60 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2864 from aliabs.peaks (3.25, 1.93, 28.79 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 3.0-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.0-3.8 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 3 60 5 - 5.1-11.0 HD3 ARG 89 - HB2 LYS 86 far 0 52 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2865 from aliabs.peaks (3.23, 1.93, 28.79 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.0-3.8 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 3.0-4.0 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 3 52 5 - 5.1-11.0 HD3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2867 from aliabs.peaks (4.30, 1.90, 28.79 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 100 - HB3 ARG 89 far 0 100 0 - 6.0-11.3 Violated in 0 structures by 0.00 A. Peak 2868 from aliabs.peaks (1.93, 1.90, 28.79 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 86 - HB3 ARG 89 far 0 97 0 - 5.4-9.4 HB ILE 101 - HB3 ARG 89 far 0 60 0 - 7.0-12.8 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 8.7-12.8 QE MET 68 - HB3 ARG 89 far 0 87 0 - 9.7-13.1 HB2 MET 59 - HB3 ARG 89 far 0 81 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2869 from aliabs.peaks (1.90, 1.90, 28.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 89 + HB3 ARG 89 OK 100 100 - 100 Peak 2870 from aliabs.peaks (1.67, 1.90, 28.79 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 93 - HB3 ARG 89 far 10 100 10 - 2.6-11.1 HG LEU 97 - HB3 ARG 89 far 4 87 5 - 3.4-9.9 HB2 ARG 145 - HB3 ARG 89 far 0 100 0 - 9.9-28.6 Violated in 0 structures by 0.00 A. Peak 2871 from aliabs.peaks (1.72, 1.90, 28.79 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.6-2.9 2.8=100 HD2 LYS 93 - HB3 ARG 89 far 9 87 10 - 3.4-11.6 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 7.7-11.2 HB2 LYS 85 - HB3 ARG 89 far 0 99 0 - 8.4-11.8 HB3 LEU 95 - HB3 ARG 89 far 0 78 0 - 8.9-13.0 HB3 ARG 109 - HB3 ARG 89 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2872 from aliabs.peaks (3.25, 1.90, 28.79 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.3-4.0 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.0-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2873 from aliabs.peaks (3.23, 1.90, 28.79 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HB3 ARG 89 OK 100 100 100 100 2.0-3.3 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.3-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2875 from aliabs.peaks (4.30, 1.67, 27.30 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.99: * HA ARG 89 + HG2 ARG 89 OK 96 100 100 96 2.3-3.6 2852=74, 2853/1.8=61...(8) HA ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.4-3.8 4707=93, 4708/1.8=72...(29) HA SER 100 - HG2 ARG 89 far 0 100 0 - 5.2-12.2 HA ARG 140 - HG3 ARG 141 far 0 66 0 - 5.9-7.8 Violated in 2 structures by 0.00 A. Peak 2876 from aliabs.peaks (1.93, 1.67, 27.30 ppm; 2.85 A): 3 out of 14 assignments used, quality = 1.00: * HB2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-2.9 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 79 79 100 100 2.2-3.0 2.9=91, 4718/1.8=67...(46) HB ILE 136 + HG2 ARG 140 OK 34 80 45 95 3.1-5.2 2.1/11574=27, ~11575=24...(32) HB2 ARG 140 - HG3 ARG 141 poor 14 68 20 - 4.2-6.8 HB2 LYS 86 - HG2 ARG 89 far 0 97 0 - 4.9-10.3 HB ILE 101 - HG2 ARG 89 far 0 60 0 - 6.5-14.7 HG13 ILE 83 - HG2 ARG 140 far 0 80 0 - 7.0-11.6 HB ILE 136 - HG3 ARG 141 far 0 69 0 - 8.3-11.8 HB3 LEU 132 - HG2 ARG 140 far 0 79 0 - 8.8-12.1 HB3 PRO 98 - HG2 ARG 89 far 0 87 0 - 9.4-13.6 HB2 LYS 86 - HG2 ARG 140 far 0 74 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 81 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 63 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 87 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 2877 from aliabs.peaks (1.90, 1.67, 27.30 ppm; 3.05 A): 4 out of 17 assignments used, quality = 1.00: * HB3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.2-2.9 2.9=100 HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.2-2.9 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.2-3.0 2.9=100 HB2 ARG 140 - HG3 ARG 141 poor 10 38 25 - 4.2-6.8 HB3 ARG 140 - HG3 ARG 141 far 7 66 10 - 3.9-8.0 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 4.7-10.1 HB2 LYS 86 - HG2 ARG 89 far 0 78 0 - 4.9-10.3 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 5.5-11.2 HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 5.9-6.9 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 6.5-14.7 HG13 ILE 83 - HG2 ARG 140 far 0 41 0 - 7.0-11.6 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 8.0-12.1 HB2 LYS 86 - HG2 ARG 140 far 0 56 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 96 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 100 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 92 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 2878 from aliabs.peaks (1.67, 1.67, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HG2 ARG 89 OK 100 100 - 100 HG2 ARG 140 + HG2 ARG 140 OK 74 74 - 100 HG3 ARG 141 + HG3 ARG 141 OK 55 55 - 100 Peak 2879 from aliabs.peaks (1.72, 1.67, 27.30 ppm; 2.50 A): 2 out of 13 assignments used, quality = 1.00: * HG3 ARG 89 + HG2 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 + HG2 ARG 140 OK 69 69 100 100 1.8-1.8 1.8=100 HD2 LYS 93 - HG2 ARG 89 far 4 87 5 - 2.9-12.7 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 4.4-10.1 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 4.9-11.7 HB2 ARG 49 - HG2 ARG 140 far 0 67 0 - 6.1-16.9 HG3 ARG 140 - HG3 ARG 141 far 0 58 0 - 6.2-8.8 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 7.1-11.0 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 7.4-15.1 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 7.6-12.5 HB3 ARG 109 - HG2 ARG 89 far 0 100 0 - 8.8-15.2 HB2 LYS 85 - HG2 ARG 89 far 0 99 0 - 9.1-12.0 HB3 LEU 95 - HG2 ARG 89 far 0 78 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2880 from aliabs.peaks (3.25, 1.67, 27.30 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 97 100 100 97 2.2-3.0 3.0=91, 2888/1.8=33...(7) HD3 ARG 89 + HG2 ARG 89 OK 91 93 100 97 2.7-3.0 3.0=91, 2888/1.8=31...(7) HD2 PRO 52 - HG2 ARG 140 far 0 64 0 - 8.1-16.7 HB2 TYR 112 - HG2 ARG 140 far 0 79 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2881 from aliabs.peaks (3.23, 1.67, 27.30 ppm; 2.96 A): 5 out of 10 assignments used, quality = 1.00: * HD3 ARG 89 + HG2 ARG 89 OK 99 100 100 99 2.7-3.0 3.0=97, 2888/1.8=28...(7) HD2 ARG 89 + HG2 ARG 89 OK 92 93 100 99 2.2-3.0 3.0=97, 2888/1.8=30...(7) HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.3-3.0 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 98 2.2-3.0 3.0=97, 3.5/1969=13...(7) HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 5.7-9.9 HD2 ARG 140 - HG3 ARG 141 far 0 54 0 - 6.8-10.7 HD3 ARG 140 - HG3 ARG 141 far 0 54 0 - 7.2-10.1 HB3 TYR 117 - HG2 ARG 140 far 0 62 0 - 7.4-13.1 HB2 TYR 112 - HG2 ARG 140 far 0 62 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 2883 from aliabs.peaks (4.30, 1.72, 27.30 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HG3 ARG 89 OK 99 100 100 99 2.0-3.5 2853=90, 2852/1.8=67...(7) HA ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.4-3.8 4708=86, 4707/1.8=80...(26) HA SER 100 - HG3 ARG 89 far 0 100 0 - 5.0-10.8 Violated in 0 structures by 0.00 A. Peak 2884 from aliabs.peaks (1.93, 1.72, 27.30 ppm; 2.89 A): 3 out of 10 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.2-2.9 2.9=95, 1.8/4728=64...(42) HB ILE 136 + HG3 ARG 140 OK 48 68 75 94 2.8-4.8 2.1/11575=26, ~11574=23...(32) HB ILE 101 - HG3 ARG 89 far 0 60 0 - 4.9-13.1 HB2 LYS 86 - HG3 ARG 89 far 0 97 0 - 4.9-10.2 HG13 ILE 83 - HG3 ARG 140 far 0 67 0 - 6.8-10.8 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 8.2-13.1 HB2 MET 59 - HG3 ARG 89 far 0 81 0 - 8.3-13.6 HB3 LEU 132 - HG3 ARG 140 far 0 67 0 - 8.7-11.4 HG3 PRO 12 - HG3 ARG 89 far 0 97 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 2885 from aliabs.peaks (1.90, 1.72, 27.30 ppm; 2.93 A): 3 out of 12 assignments used, quality = 1.00: * HB3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.6-2.9 2.8=100 HB3 ARG 140 + HG3 ARG 140 OK 65 65 100 100 2.7-3.0 2.9=99, 1.8/4718=62...(40) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.2-2.9 2.9=99, 1.8/4728=66...(43) HB3 LYS 93 - HG3 ARG 89 far 10 98 10 - 4.2-9.1 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 4.9-13.1 HB2 LYS 86 - HG3 ARG 89 far 0 78 0 - 4.9-10.2 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 5.1-12.2 HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 6.0-7.0 HG13 ILE 83 - HG3 ARG 140 far 0 34 0 - 6.8-10.8 HB2 MET 59 - HG3 ARG 89 far 0 96 0 - 8.3-13.6 HB3 LYS 24 - HG3 ARG 89 far 0 100 0 - 9.4-25.2 HG3 PRO 12 - HG3 ARG 89 far 0 76 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 2886 from aliabs.peaks (1.67, 1.72, 27.30 ppm; 2.50 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 5 100 5 - 2.4-12.0 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 4.3-12.6 HG13 ILE 136 - HG3 ARG 140 far 0 68 0 - 4.7-6.0 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 4.8-10.8 HG3 ARG 141 - HG3 ARG 140 far 0 54 0 - 6.2-8.8 HB2 LYS 114 - HG3 ARG 140 far 0 57 0 - 6.9-12.0 HB2 LEU 95 - HG3 ARG 89 far 0 100 0 - 9.2-14.0 HB2 ARG 145 - HG3 ARG 89 far 0 100 0 - 9.2-30.6 Violated in 0 structures by 0.00 A. Peak 2887 from aliabs.peaks (1.72, 1.72, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 89 + HG3 ARG 89 OK 100 100 - 100 HG3 ARG 140 + HG3 ARG 140 OK 57 57 - 100 Peak 2888 from aliabs.peaks (3.25, 1.72, 27.30 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 99 100 100 99 2.2-3.0 3.0=98, 2880/1.8=36...(6) HD3 ARG 89 + HG3 ARG 89 OK 93 93 100 99 2.4-3.0 3.0=98, 2880/1.8=33...(6) HB2 TYR 112 - HG3 ARG 140 far 0 67 0 - 9.0-13.7 HD2 PRO 52 - HG3 ARG 140 far 0 53 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2889 from aliabs.peaks (3.23, 1.72, 27.30 ppm; 3.01 A): 4 out of 7 assignments used, quality = 1.00: * HD3 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 89 + HG3 ARG 89 OK 93 93 100 100 2.2-3.0 3.0=100 HD3 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.2-3.0 2.9=100 HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 5.7-9.3 HB3 TYR 117 - HG3 ARG 140 far 0 51 0 - 8.0-12.7 HB2 TYR 112 - HG3 ARG 140 far 0 51 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 2891 from aliabs.peaks (4.30, 3.25, 43.17 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HD2 ARG 89 OK 98 100 100 98 3.3-4.2 2853/3.0=75, 2852/3.0=74...(5) HA ARG 89 + HD3 ARG 89 OK 79 81 100 98 3.1-4.3 2853/3.0=75, 2852/3.0=74...(5) HA SER 100 - HD2 ARG 89 poor 7 100 25 26 4.1-11.3 9161/10114=26 HA SER 100 - HD3 ARG 89 far 4 81 5 - 5.2-12.1 Violated in 0 structures by 0.00 A. Peak 2892 from aliabs.peaks (1.93, 3.25, 43.17 ppm; 3.71 A): 2 out of 11 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 3.0-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.0-3.8 3.5=100 HB2 LYS 86 - HD2 ARG 89 far 5 97 5 - 5.1-11.0 HB ILE 101 - HD2 ARG 89 far 0 60 0 - 5.4-13.3 HB2 LYS 86 - HD3 ARG 89 far 0 74 0 - 5.9-9.9 HB ILE 101 - HD3 ARG 89 far 0 42 0 - 7.0-14.5 HB2 MET 59 - HD2 ARG 89 far 0 81 0 - 8.8-14.9 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 9.1-13.3 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 9.6-14.4 QE MET 68 - HD2 ARG 89 far 0 87 0 - 9.8-15.1 HG13 ILE 83 - HD2 ARG 89 far 0 100 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2893 from aliabs.peaks (1.90, 3.25, 43.17 ppm; 4.07 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-4.0 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.0-3.3 3.5=100 HB ILE 101 - HD2 ARG 89 far 5 100 5 - 5.4-13.3 HB3 LYS 93 - HD2 ARG 89 far 5 98 5 - 4.8-9.6 HB2 LYS 86 - HD2 ARG 89 far 4 78 5 - 5.1-11.0 HB2 LYS 86 - HD3 ARG 89 far 0 56 0 - 5.9-9.9 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 6.1-9.6 HB ILE 101 - HD3 ARG 89 far 0 80 0 - 7.0-14.5 HB2 MET 59 - HD2 ARG 89 far 0 96 0 - 8.8-14.9 QE MET 68 - HD2 ARG 89 far 0 92 0 - 9.8-15.1 HB2 ARG 144 - HD2 ARG 89 far 0 63 0 - 9.9-33.5 HG13 ILE 83 - HD2 ARG 89 far 0 60 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2894 from aliabs.peaks (1.67, 3.25, 43.17 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.7-3.0 3.0=100 HD3 LYS 93 - HD2 ARG 89 far 5 100 5 - 4.6-12.4 HD3 LYS 93 - HD3 ARG 89 far 4 81 5 - 4.8-11.7 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 5.5-10.2 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 6.7-10.8 HB2 ARG 145 - HD2 ARG 89 far 0 100 0 - 8.6-31.0 HB2 ARG 145 - HD3 ARG 89 far 0 80 0 - 9.2-30.3 Violated in 0 structures by 0.00 A. Peak 2895 from aliabs.peaks (1.72, 3.25, 43.17 ppm; 3.85 A): 2 out of 9 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 LYS 93 - HD3 ARG 89 far 3 64 5 - 4.5-11.9 HD2 LYS 93 - HD2 ARG 89 far 0 87 0 - 5.4-12.0 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 7.1-13.0 HB2 LYS 85 - HD3 ARG 89 far 0 79 0 - 8.2-13.2 HB2 LYS 85 - HD2 ARG 89 far 0 99 0 - 8.2-13.0 HD2 LYS 86 - HD3 ARG 89 far 0 52 0 - 8.3-11.9 HB3 ARG 109 - HD2 ARG 89 far 0 100 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 2896 from aliabs.peaks (3.25, 3.25, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HD2 ARG 89 OK 100 100 - 100 HD3 ARG 89 + HD3 ARG 89 OK 70 70 - 100 Peak 2897 from aliabs.peaks (3.23, 3.25, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 89 + HD2 ARG 89 OK 93 93 - 100 HD3 ARG 89 + HD3 ARG 89 OK 81 81 - 100 Reference assignment not found: HD3 ARG 89 - HD2 ARG 89 Peak 2899 from aliabs.peaks (4.30, 3.23, 43.17 ppm; 4.65 A): 4 out of 7 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 99 100 100 99 3.1-4.3 2853/3.0=83, 2852/3.0=83...(5) HA ARG 89 + HD2 ARG 89 OK 80 81 100 99 3.3-4.2 2853/3.0=83, 2852/3.0=83...(5) HA ARG 140 + HD2 ARG 140 OK 59 59 100 100 2.9-4.7 4707/2.9=89, 4708/2.9=89...(35) HA ARG 140 + HD3 ARG 140 OK 59 59 100 100 3.1-4.5 4707/2.9=89, 4708/2.9=89...(35) HA SER 100 - HD2 ARG 89 poor 11 81 45 31 4.1-11.3 9161/10114=30 HA SER 100 - HD3 ARG 89 far 10 100 10 - 5.2-12.1 HA PRO 118 - HD2 ARG 140 far 0 60 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 2900 from aliabs.peaks (1.93, 3.23, 43.17 ppm; 3.74 A): 5 out of 24 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.0-3.8 3.5=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 3.0-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 60 60 100 100 2.0-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 60 60 100 100 2.1-4.1 3.4=100 HB ILE 136 + HD2 ARG 140 OK 46 62 75 100 3.1-5.9 2.1/10334=35, ~11575=31...(28) HB ILE 136 - HD3 ARG 140 poor 15 62 25 - 4.2-6.7 HB2 LYS 86 - HD2 ARG 89 far 4 74 5 - 5.1-11.0 HB ILE 101 - HD2 ARG 89 far 0 42 0 - 5.4-13.3 HB2 LYS 86 - HD3 ARG 89 far 0 97 0 - 5.9-9.9 HB ILE 101 - HD3 ARG 89 far 0 60 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 61 0 - 7.2-13.0 HG2 PRO 52 - HD2 ARG 140 far 0 61 0 - 8.2-17.6 HG13 ILE 83 - HD3 ARG 140 far 0 61 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 61 0 - 8.7-12.7 HB2 MET 59 - HD2 ARG 89 far 0 58 0 - 8.8-14.9 HG2 PRO 52 - HD3 ARG 140 far 0 61 0 - 8.9-17.8 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 9.1-13.3 HB2 PRO 118 - HD2 ARG 140 far 0 61 0 - 9.4-17.4 HB3 PRO 52 - HD2 ARG 140 far 0 61 0 - 9.5-17.5 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 9.6-14.4 HB3 LEU 132 - HD3 ARG 140 far 0 61 0 - 9.8-12.7 HB3 PRO 52 - HD3 ARG 140 far 0 61 0 - 9.8-17.8 QE MET 68 - HD2 ARG 89 far 0 64 0 - 9.8-15.1 HG13 ILE 83 - HD2 ARG 89 far 0 80 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2901 from aliabs.peaks (1.90, 3.23, 43.17 ppm; 4.07 A): 6 out of 26 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.0-3.3 3.5=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-4.0 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 59 59 100 100 1.9-4.1 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 59 59 100 100 1.9-4.0 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 33 33 100 100 2.0-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 33 33 100 100 2.1-4.1 3.4=100 HB ILE 101 - HD2 ARG 89 far 4 80 5 - 5.4-13.3 HB3 LYS 93 - HD2 ARG 89 far 4 76 5 - 4.8-9.6 HB2 LYS 86 - HD2 ARG 89 far 3 56 5 - 5.1-11.0 HB2 ARG 144 - HD3 ARG 140 far 2 32 5 - 3.1-13.3 HB2 ARG 144 - HD2 ARG 140 far 2 32 5 - 4.0-13.3 HB2 LYS 86 - HD3 ARG 89 far 0 78 0 - 5.9-9.9 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 6.1-9.6 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 30 0 - 7.2-13.0 HB3 ARG 141 - HD3 ARG 140 far 0 55 0 - 7.5-8.7 HB3 ARG 141 - HD2 ARG 140 far 0 55 0 - 7.7-8.8 HG13 ILE 83 - HD3 ARG 140 far 0 30 0 - 8.4-12.8 HB2 MET 59 - HD2 ARG 89 far 0 73 0 - 8.8-14.9 HB3 LYS 48 - HD3 ARG 140 far 0 37 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 62 0 - 9.3-13.6 HB3 LYS 48 - HD2 ARG 140 far 0 37 0 - 9.6-21.1 QE MET 68 - HD2 ARG 89 far 0 69 0 - 9.8-15.1 HB3 GLN 111 - HD3 ARG 140 far 0 62 0 - 9.8-13.7 HB2 ARG 144 - HD2 ARG 89 far 0 44 0 - 9.9-33.5 HG13 ILE 83 - HD2 ARG 89 far 0 42 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2902 from aliabs.peaks (1.67, 3.23, 43.17 ppm; 3.48 A): 5 out of 18 assignments used, quality = 1.00: * HG2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 56 56 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 56 56 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HD2 ARG 140 OK 37 62 60 99 4.2-7.6 2.3/10334=30, ~11575=24...(44) HB2 ARG 145 - HD3 ARG 140 far 9 61 15 - 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 far 9 61 15 - 4.2-13.4 HD3 LYS 93 - HD3 ARG 89 far 5 100 5 - 4.8-11.7 HD3 LYS 93 - HD2 ARG 89 far 4 81 5 - 4.6-12.4 HG13 ILE 136 - HD3 ARG 140 far 3 62 5 - 4.9-7.3 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 5.5-10.2 HB2 LYS 114 - HD3 ARG 140 far 0 52 0 - 5.8-11.2 HB2 LYS 114 - HD2 ARG 140 far 0 52 0 - 6.4-11.6 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 6.7-10.8 HG3 ARG 141 - HD2 ARG 140 far 0 49 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 49 0 - 7.2-10.1 HB2 ARG 145 - HD2 ARG 89 far 0 80 0 - 8.6-31.0 HB2 ARG 145 - HD3 ARG 89 far 0 100 0 - 9.2-30.3 Violated in 0 structures by 0.00 A. Peak 2903 from aliabs.peaks (1.72, 3.23, 43.17 ppm; 3.83 A): 4 out of 19 assignments used, quality = 1.00: * HG3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.2-3.0 3.0=100 HG3 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HB3 ARG 109 - HD2 ARG 140 far 6 61 10 - 4.7-12.4 HD2 LYS 93 - HD3 ARG 89 far 4 87 5 - 4.5-11.9 HB3 ARG 109 - HD3 ARG 140 far 3 61 5 - 5.2-13.7 HB3 ARG 144 - HD3 ARG 140 far 3 61 5 - 4.6-12.0 HB2 ARG 49 - HD3 ARG 140 far 3 50 5 - 3.7-16.4 HB2 ARG 49 - HD2 ARG 140 far 3 50 5 - 4.3-16.4 HD2 LYS 93 - HD2 ARG 89 far 0 64 0 - 5.4-12.0 HB3 ARG 144 - HD2 ARG 140 far 0 61 0 - 5.7-11.9 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 7.1-13.0 HB2 LYS 85 - HD3 ARG 89 far 0 99 0 - 8.2-13.2 HB2 LYS 85 - HD2 ARG 89 far 0 79 0 - 8.2-13.0 HD2 LYS 86 - HD3 ARG 89 far 0 73 0 - 8.3-11.9 HD2 LYS 86 - HD2 ARG 140 far 0 38 0 - 8.8-16.6 HB3 ARG 109 - HD2 ARG 89 far 0 80 0 - 9.0-15.9 HD2 LYS 86 - HD3 ARG 140 far 0 38 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 2904 from aliabs.peaks (3.25, 3.23, 43.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 89 + HD3 ARG 89 OK 93 93 - 100 HD2 ARG 89 + HD2 ARG 89 OK 81 81 - 100 Reference assignment not found: HD2 ARG 89 - HD3 ARG 89 Peak 2905 from aliabs.peaks (3.23, 3.23, 43.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 ARG 89 + HD3 ARG 89 OK 100 100 - 100 HD2 ARG 89 + HD2 ARG 89 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 47 47 - 100 HD2 ARG 140 + HD2 ARG 140 OK 47 47 - 100 Peak 2908 from aliabs.peaks (4.08, 4.08, 58.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 HA GLN 25 + HA GLN 25 OK 41 41 - 100 Peak 2909 from aliabs.peaks (2.02, 4.08, 58.53 ppm; 3.54 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 95 95 100 100 2.2-2.4 3.0=100 HB VAL 63 - HA GLN 25 poor 10 50 20 - 1.5-9.9 QE MET 59 - HA GLN 25 far 3 53 5 - 4.7-13.5 HB ILE 56 - HA GLN 25 far 3 26 10 - 4.4-10.6 QE MET 59 - HA GLU 90 far 0 98 0 - 6.4-12.2 QE MET 11 - HA GLN 25 far 0 38 0 - 7.4-15.4 HG2 PRO 98 - HA GLU 90 far 0 63 0 - 8.4-13.6 HB3 LYS 34 - HA GLN 25 far 0 48 0 - 8.4-18.2 HG2 PRO 98 - HA GLN 25 far 0 29 0 - 8.5-15.8 HB2 PRO 33 - HA GLN 25 far 0 38 0 - 9.2-17.2 HB2 GLN 111 - HA GLN 25 far 0 36 0 - 9.6-15.3 QE MET 11 - HA GLU 90 far 0 78 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 2910 from aliabs.peaks (2.00, 4.08, 58.53 ppm; 3.78 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 GLU 90 + HA GLU 90 OK 95 95 100 100 2.7-3.0 3.0=100 HB VAL 63 - HA GLN 25 poor 14 57 25 - 1.5-9.9 HB ILE 56 - HA GLN 25 poor 9 45 20 - 4.4-10.6 QE MET 59 - HA GLN 25 far 3 56 5 - 4.7-13.5 QE MET 59 - HA GLU 90 far 0 100 0 - 6.4-12.2 HB3 GLU 75 - HA GLU 90 far 0 68 0 - 7.3-11.5 QE MET 11 - HA GLN 25 far 0 53 0 - 7.4-15.4 HB3 LYS 34 - HA GLN 25 far 0 30 0 - 8.4-18.2 HB2 GLN 111 - HA GLN 25 far 0 52 0 - 9.6-15.3 QE MET 11 - HA GLU 90 far 0 98 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 2911 from aliabs.peaks (2.27, 4.08, 58.53 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.6-3.9 3.8=94, 1.8/2939=50...(16) HG3 GLU 90 + HA GLU 90 OK 90 90 100 100 2.7-4.0 3.8=94, 1.8/2932=49...(16) HG3 GLN 62 - HA GLN 25 far 5 50 10 - 4.6-11.3 HG2 GLN 62 - HA GLN 25 far 0 51 0 - 5.5-11.6 HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 2912 from aliabs.peaks (2.26, 4.08, 58.53 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 90 + HA GLU 90 OK 99 100 100 99 2.7-4.0 3.8=86, 1.8/2932=47...(16) HG2 GLU 90 + HA GLU 90 OK 90 90 100 99 2.6-3.9 3.8=86, 1.8/2939=48...(16) HG3 GLN 62 - HA GLN 25 far 6 57 10 - 4.6-11.3 HB3 PRO 12 - HA GLN 25 far 2 43 5 - 5.0-19.3 HG2 GLN 62 - HA GLN 25 far 0 56 0 - 5.5-11.6 Violated in 0 structures by 0.00 A. Peak 2915 from aliabs.peaks (1.84, 4.08, 58.53 ppm; 3.73 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HA GLU 90 OK 100 100 100 100 2.6-5.1 3021=100, 1.8/3033=82...(4) HB3 GLU 28 - HA GLN 25 poor 15 47 45 69 2.6-8.4 10860=25, 1.8/8052=23...(7) HB2 LYS 24 - HA GLN 25 poor 13 30 90 48 3.6-6.0 1.8/11309=21, 11308=12...(9) HB3 MET 68 - HA GLN 25 far 6 41 15 - 4.4-10.8 HB3 LYS 76 - HA GLU 90 far 0 90 0 - 6.0-10.3 HG LEU 69 - HA GLN 25 far 0 45 0 - 7.6-13.0 HD3 LYS 36 - HA GLN 25 far 0 39 0 - 7.7-13.4 HB3 MET 68 - HA GLU 90 far 0 83 0 - 8.0-12.1 HB2 LYS 93 - HA GLN 25 far 0 57 0 - 9.2-16.9 HB2 LYS 24 - HA GLU 90 far 0 65 0 - 9.4-22.8 HB3 LYS 85 - HA GLU 90 far 0 76 0 - 9.5-12.7 HG LEU 69 - HA GLU 90 far 0 89 0 - 9.9-13.2 Violated in 17 structures by 0.51 A. Peak 2916 from aliabs.peaks (1.89, 4.08, 58.53 ppm; 3.66 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LYS 93 + HA GLU 90 OK 100 100 100 100 2.3-5.0 3033=93, 1.8/3021=82...(5) HB3 ARG 89 + HA GLU 90 OK 48 98 55 90 3.7-5.6 7033/2.9=56, ~7032=35...(7) HB3 LYS 24 + HA GLN 25 OK 22 55 65 62 3.9-5.9 11309=23, 1.8/11308=20...(9) HB2 GLN 62 - HA GLN 25 far 0 55 0 - 5.2-11.4 HB2 MET 59 - HA GLN 25 far 0 39 0 - 5.4-13.8 QE MET 68 - HA GLN 25 far 0 35 0 - 5.7-10.8 HB3 LEU 69 - HA GLN 25 far 0 48 0 - 5.7-13.0 HB2 LYS 36 - HA GLN 25 far 0 46 0 - 6.4-13.4 QE MET 68 - HA GLU 90 far 0 73 0 - 6.7-10.5 HB3 LYS 24 - HA GLU 90 far 0 99 0 - 8.0-21.7 HB3 LEU 69 - HA GLU 90 far 0 93 0 - 8.8-13.0 HB ILE 101 - HA GLU 90 far 0 95 0 - 8.9-16.0 HB3 LYS 93 - HA GLN 25 far 0 57 0 - 9.0-16.7 HB3 GLN 111 - HA GLN 25 far 0 55 0 - 9.1-14.6 HB3 LYS 85 - HA GLU 90 far 0 71 0 - 9.5-12.7 Violated in 2 structures by 0.00 A. Peak 2918 from aliabs.peaks (4.08, 2.02, 28.78 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.7-3.0 3.0=100 HA GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2919 from aliabs.peaks (2.02, 2.02, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 90 + HB2 GLU 90 OK 100 100 - 100 HB3 GLU 90 + HB3 GLU 90 OK 75 75 - 100 Peak 2920 from aliabs.peaks (2.00, 2.02, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB2 GLU 90 + HB2 GLU 90 OK 95 95 - 100 HB3 GLU 90 + HB3 GLU 90 OK 84 84 - 100 Reference assignment not found: HB3 GLU 90 - HB2 GLU 90 Peak 2921 from aliabs.peaks (2.27, 2.02, 28.78 ppm; 3.63 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.6-3.0 3.0=100 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.1-10.2 HG3 GLU 75 - HB3 GLU 90 far 0 70 0 - 5.3-9.6 HG3 GLU 81 - HB2 GLU 90 far 0 83 0 - 8.0-11.1 HG3 GLU 81 - HB3 GLU 90 far 0 63 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2922 from aliabs.peaks (2.26, 2.02, 28.78 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.6-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2925 from aliabs.peaks (4.08, 2.00, 28.78 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.2-2.4 3.0=100 HA GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2926 from aliabs.peaks (2.02, 2.00, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 90 + HB3 GLU 90 OK 95 95 - 100 HB2 GLU 90 + HB2 GLU 90 OK 84 84 - 100 Reference assignment not found: HB2 GLU 90 - HB3 GLU 90 Peak 2927 from aliabs.peaks (2.00, 2.00, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 90 + HB3 GLU 90 OK 100 100 - 100 HB2 GLU 90 + HB2 GLU 90 OK 75 75 - 100 Peak 2928 from aliabs.peaks (2.27, 2.00, 28.78 ppm; 3.58 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.6-3.0 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.2-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB2 GLU 90 far 0 70 0 - 5.1-10.2 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 5.3-9.6 HG3 GLU 81 - HB2 GLU 90 far 0 63 0 - 8.0-11.1 HG3 GLU 81 - HB3 GLU 90 far 0 83 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2929 from aliabs.peaks (2.26, 2.00, 28.78 ppm; 3.95 A): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.2-3.0 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2932 from aliabs.peaks (4.08, 2.27, 36.00 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 97 100 100 97 2.6-3.9 3.8=65, 2912/1.8=35...(15) HA GLU 90 + HG3 GLU 90 OK 71 73 100 96 2.7-4.0 3.8=65, 2911/1.8=33...(16) HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.1-10.4 HA LYS 24 - HG3 GLU 75 far 0 22 0 - 9.1-19.9 Violated in 0 structures by 0.00 A. Peak 2933 from aliabs.peaks (2.02, 2.27, 36.00 ppm; 3.02 A): 4 out of 10 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.6-3.0 3.0=100 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.1-10.2 HB3 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.3-9.6 QE MET 59 - HG3 GLU 90 far 0 69 0 - 7.6-13.5 QE MET 59 - HG2 GLU 90 far 0 98 0 - 7.9-12.9 HB3 ARG 124 - HG3 GLU 75 far 0 23 0 - 8.4-11.6 QE MET 113 - HG3 GLU 75 far 0 33 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2934 from aliabs.peaks (2.00, 2.27, 36.00 ppm; 3.00 A): 6 out of 14 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.6-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.2-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.2-2.9 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 21 21 100 100 2.2-3.0 3.0=100 HB2 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.1-10.2 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.3-9.6 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 7.0-11.9 QE MET 59 - HG3 GLU 90 far 0 73 0 - 7.6-13.5 HB3 GLU 75 - HG2 GLU 90 far 0 68 0 - 7.7-11.2 QE MET 59 - HG2 GLU 90 far 0 100 0 - 7.9-12.9 HB3 ARG 124 - HG3 GLU 75 far 0 35 0 - 8.4-11.6 QE MET 113 - HG3 GLU 75 far 0 39 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2935 from aliabs.peaks (2.27, 2.27, 36.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 90 + HG2 GLU 90 OK 100 100 - 100 HG3 GLU 142 + HG3 GLU 142 OK 76 76 - 100 HG3 GLU 90 + HG3 GLU 90 OK 60 60 - 100 HG3 GLU 75 + HG3 GLU 75 OK 31 31 - 100 Peak 2936 from aliabs.peaks (2.26, 2.27, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG2 GLU 90 + HG2 GLU 90 OK 90 90 - 100 HG3 GLU 90 + HG3 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 61 61 - 100 Reference assignment not found: HG3 GLU 90 - HG2 GLU 90 Peak 2939 from aliabs.peaks (4.08, 2.26, 36.00 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.99: * HA GLU 90 + HG3 GLU 90 OK 96 100 100 96 2.7-4.0 3.8=62, 2911/1.8=32...(16) HA GLU 90 + HG2 GLU 90 OK 70 73 100 96 2.6-3.9 3.8=62, 2912/1.8=34...(16) Violated in 0 structures by 0.00 A. Peak 2940 from aliabs.peaks (2.02, 2.26, 36.00 ppm; 3.02 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.6-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.4-3.0 3.0=100 QE MET 59 - HG3 GLU 90 far 0 98 0 - 7.6-13.5 QE MET 59 - HG2 GLU 90 far 0 69 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 2941 from aliabs.peaks (2.00, 2.26, 36.00 ppm; 3.12 A): 5 out of 9 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.2-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.2-2.9 3.0=100 HB3 GLU 75 - HG3 GLU 90 far 0 68 0 - 7.0-11.9 QE MET 59 - HG3 GLU 90 far 0 100 0 - 7.6-13.5 HB3 GLU 75 - HG2 GLU 90 far 0 43 0 - 7.7-11.2 QE MET 59 - HG2 GLU 90 far 0 73 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 2942 from aliabs.peaks (2.27, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG3 GLU 90 + HG3 GLU 90 OK 90 90 - 100 HG2 GLU 90 + HG2 GLU 90 OK 73 73 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Reference assignment not found: HG2 GLU 90 - HG3 GLU 90 Peak 2943 from aliabs.peaks (2.26, 2.26, 36.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 90 + HG3 GLU 90 OK 100 100 - 100 HG2 GLU 90 + HG2 GLU 90 OK 60 60 - 100 HG3 GLU 142 + HG3 GLU 142 OK 35 35 - 100 Peak 2946 from aliabs.peaks (3.71, 3.71, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 91 + HA ILE 91 OK 100 100 - 100 Peak 2947 from aliabs.peaks (2.40, 3.71, 62.40 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 MET 68 - HA ILE 91 far 4 71 5 - 5.3-8.7 HG2 MET 59 - HA ILE 91 far 0 99 0 - 8.4-11.9 HG3 MET 59 - HA ILE 91 far 0 100 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 2948 from aliabs.peaks (0.94, 3.71, 62.40 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 91 + HA ILE 91 OK 100 100 100 100 2.0-2.3 3.2=100 QD2 LEU 29 - HA ILE 91 far 0 78 0 - 5.1-12.5 HB2 LEU 108 - HA ILE 91 far 0 89 0 - 5.9-9.8 HB2 LEU 64 - HA ILE 91 far 0 65 0 - 7.9-12.4 QG1 VAL 63 - HA ILE 91 far 0 93 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2949 from aliabs.peaks (1.44, 3.71, 62.40 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-3.9 3.8=100 HG3 LYS 93 - HA ILE 91 poor 16 71 30 74 4.5-8.7 5.1/7082=35...(8) HG2 LYS 24 - HA ILE 91 far 10 100 10 - 5.0-19.6 Violated in 0 structures by 0.00 A. Peak 2950 from aliabs.peaks (1.06, 3.71, 62.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + HA ILE 91 OK 100 100 100 100 2.8-4.0 3.8=100 QD2 LEU 26 - HA ILE 91 far 0 81 0 - 5.6-12.3 Violated in 0 structures by 0.00 A. Peak 2951 from aliabs.peaks (0.34, 3.71, 62.40 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HA ILE 91 OK 100 100 100 100 1.8-3.2 2987=100, 2989/2963=55...(30) Violated in 0 structures by 0.00 A. Peak 2953 from aliabs.peaks (4.19, 2.40, 35.83 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 2.1-3.3 2828=100, 8976/2.1=81...(26) HA LEU 64 - HB ILE 91 far 0 99 0 - 8.2-10.0 HA PHE 67 - HB ILE 91 far 0 90 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2955 from aliabs.peaks (3.71, 2.40, 35.83 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 91 + HB ILE 91 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 108 + HB ILE 91 OK 44 78 60 94 5.3-9.3 3.0/2957=40, 4.0/9265=29...(17) HA THR 107 - HB ILE 91 far 0 100 0 - 9.1-12.6 HB THR 74 - HB ILE 91 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2956 from aliabs.peaks (2.40, 2.40, 35.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 91 + HB ILE 91 OK 100 100 - 100 Peak 2957 from aliabs.peaks (0.94, 2.40, 35.83 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 91 + HB ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 108 + HB ILE 91 OK 69 89 85 92 3.2-7.4 3.2/9265=18, ~3487=18...(33) QD2 LEU 29 - HB ILE 91 far 0 78 0 - 6.2-13.5 HB2 LEU 64 - HB ILE 91 far 0 65 0 - 7.7-10.9 QG1 VAL 63 - HB ILE 91 far 0 93 0 - 9.6-13.0 QG2 VAL 63 - HB ILE 91 far 0 98 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2958 from aliabs.peaks (1.44, 2.40, 35.83 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 LYS 93 - HB ILE 91 far 7 71 10 - 5.5-9.6 HG2 LYS 24 - HB ILE 91 far 0 100 0 - 7.1-19.6 HB3 LEU 66 - HB ILE 91 far 0 63 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2959 from aliabs.peaks (1.06, 2.40, 35.83 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 QD2 LEU 26 - HB ILE 91 far 0 81 0 - 5.7-12.1 HB2 LEU 116 - HB ILE 91 far 0 98 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2960 from aliabs.peaks (0.34, 2.40, 35.83 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HB ILE 91 OK 100 100 100 100 3.0-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2963 from aliabs.peaks (3.71, 0.94, 17.96 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.0-2.3 3.2=100 HA LEU 108 - QG2 ILE 91 far 8 78 10 - 4.5-8.9 HB THR 74 - QG2 ILE 91 far 0 100 0 - 6.4-8.2 HA THR 107 - QG2 ILE 91 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 2964 from aliabs.peaks (2.40, 0.94, 17.96 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 MET 68 - QG2 ILE 91 far 7 71 10 - 4.8-6.8 HG2 MET 59 - QG2 ILE 91 far 0 99 0 - 5.8-9.8 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 6.3-10.9 HG3 GLN 25 - QG2 ILE 91 far 0 100 0 - 8.4-13.1 QE MET 46 - QG2 ILE 91 far 0 90 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2965 from aliabs.peaks (0.94, 0.94, 17.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 91 + QG2 ILE 91 OK 100 100 - 100 Peak 2966 from aliabs.peaks (1.44, 0.94, 17.96 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.9-3.2 3.2=100 HG2 LYS 24 - QG2 ILE 91 far 10 100 10 - 4.7-15.0 HG3 LYS 93 - QG2 ILE 91 far 0 71 0 - 5.5-8.8 HB3 LEU 66 - QG2 ILE 91 far 0 63 0 - 7.2-9.1 HG LEU 126 - QG2 ILE 91 far 0 73 0 - 7.8-10.0 HD2 LYS 114 - QG2 ILE 91 far 0 92 0 - 9.5-13.6 HB3 LYS 114 - QG2 ILE 91 far 0 92 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2967 from aliabs.peaks (1.06, 0.94, 17.96 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 91 + QG2 ILE 91 OK 100 100 100 100 2.0-3.0 3.2=98, 2.1/2989=73...(28) QD2 LEU 26 - QG2 ILE 91 far 8 81 10 - 3.5-9.9 HB2 LEU 116 - QG2 ILE 91 far 0 98 0 - 7.3-9.8 HG2 ARG 35 - QG2 ILE 91 far 0 99 0 - 8.4-14.6 QG2 THR 110 - QG2 ILE 91 far 0 83 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2968 from aliabs.peaks (0.34, 0.94, 17.96 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 91 + QG2 ILE 91 OK 100 100 100 100 1.5-2.7 2989=100, 2.1/2967=62...(34) QD2 LEU 42 - QG2 ILE 91 far 0 99 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 2971 from aliabs.peaks (3.71, 1.44, 26.96 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.8-3.9 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 78 0 - 6.7-10.9 HB THR 74 - HG12 ILE 91 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2972 from aliabs.peaks (2.40, 1.44, 26.96 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 MET 68 - HG12 ILE 91 far 0 71 0 - 8.7-11.7 HG2 MET 59 - HG12 ILE 91 far 0 99 0 - 8.9-12.4 HG3 MET 59 - HG12 ILE 91 far 0 100 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 2973 from aliabs.peaks (0.94, 1.44, 26.96 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.9-3.2 3.2=100 HB2 LEU 108 + HG12 ILE 91 OK 34 89 40 96 4.2-8.9 2957/3.0=26, 2981/1.8=25...(36) QD2 LEU 29 - HG12 ILE 91 far 0 78 0 - 7.8-15.1 HB2 LEU 64 - HG12 ILE 91 far 0 65 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2974 from aliabs.peaks (1.44, 1.44, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG12 ILE 91 OK 100 100 - 100 Peak 2975 from aliabs.peaks (1.06, 1.44, 26.96 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - HG12 ILE 91 far 0 81 0 - 7.4-14.1 Violated in 0 structures by 0.00 A. Peak 2976 from aliabs.peaks (0.34, 1.44, 26.96 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2979 from aliabs.peaks (3.71, 1.06, 26.96 ppm; 5.70 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.8-4.0 3.8=100 HA LEU 108 + HG13 ILE 91 OK 26 78 35 94 6.3-11.9 3.0/2981=32, ~2957=27...(13) HB THR 74 - HG13 ILE 91 far 5 100 5 - 7.2-11.5 HA THR 107 - HG13 ILE 91 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 2980 from aliabs.peaks (2.40, 1.06, 26.96 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 MET 68 - HG13 ILE 91 far 0 71 0 - 8.6-11.2 HG2 MET 59 - HG13 ILE 91 far 0 99 0 - 9.1-12.5 HG3 MET 59 - HG13 ILE 91 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 2981 from aliabs.peaks (0.94, 1.06, 26.96 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.0-3.0 3.2=100 HB2 LEU 108 + HG13 ILE 91 OK 51 89 60 96 3.9-10.1 2957/3.0=26, 2973/1.8=19...(37) QD2 LEU 29 - HG13 ILE 91 far 0 78 0 - 7.7-14.7 Violated in 0 structures by 0.00 A. Peak 2982 from aliabs.peaks (1.44, 1.06, 26.96 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 93 - HG13 ILE 91 far 0 71 0 - 7.2-11.5 HG2 LYS 24 - HG13 ILE 91 far 0 100 0 - 8.0-20.7 HG LEU 126 - HG13 ILE 91 far 0 73 0 - 8.3-14.1 HG3 LYS 86 - HG13 ILE 91 far 0 71 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2983 from aliabs.peaks (1.06, 1.06, 26.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + HG13 ILE 91 OK 100 100 - 100 Peak 2984 from aliabs.peaks (0.34, 1.06, 26.96 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2987 from aliabs.peaks (3.71, 0.34, 10.47 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.8-3.2 2951=100, 2963/2989=57...(30) HB THR 74 - QD1 ILE 91 far 0 100 0 - 6.1-7.7 HA LEU 108 - QD1 ILE 91 far 0 78 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 2988 from aliabs.peaks (2.40, 0.34, 10.47 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 91 + QD1 ILE 91 OK 100 100 100 100 3.0-3.2 3.2=100 HG2 MET 68 - QD1 ILE 91 far 0 71 0 - 6.5-9.2 HG2 MET 59 - QD1 ILE 91 far 0 99 0 - 8.5-11.8 HG3 MET 59 - QD1 ILE 91 far 0 100 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 2989 from aliabs.peaks (0.94, 0.34, 10.47 ppm; 2.93 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 91 + QD1 ILE 91 OK 100 100 100 100 1.5-2.7 2968=100, 2967/2.1=60...(34) HB2 LEU 108 - QD1 ILE 91 far 0 89 0 - 5.2-8.8 QD2 LEU 29 - QD1 ILE 91 far 0 78 0 - 6.2-12.0 HB2 LEU 64 - QD1 ILE 91 far 0 65 0 - 8.9-12.1 QG1 VAL 63 - QD1 ILE 91 far 0 93 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2990 from aliabs.peaks (1.44, 0.34, 10.47 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 93 - QD1 ILE 91 far 0 71 0 - 5.3-9.6 HG2 LYS 24 - QD1 ILE 91 far 0 100 0 - 6.0-17.6 HG LEU 126 - QD1 ILE 91 far 0 73 0 - 7.6-9.8 HG3 LYS 86 - QD1 ILE 91 far 0 71 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2991 from aliabs.peaks (1.06, 0.34, 10.47 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 91 + QD1 ILE 91 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 26 - QD1 ILE 91 far 0 81 0 - 5.8-12.1 HB2 LEU 116 - QD1 ILE 91 far 0 98 0 - 9.0-11.8 HG2 ARG 35 - QD1 ILE 91 far 0 99 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 2992 from aliabs.peaks (0.34, 0.34, 10.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + QD1 ILE 91 OK 100 100 - 100 Peak 2995 from aliabs.peaks (3.66, 3.66, 66.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 92 + HA THR 92 OK 100 100 - 100 Peak 2996 from aliabs.peaks (4.25, 3.66, 66.86 ppm; 3.72 A): 3 out of 4 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HA LYS 93 + HA THR 92 OK 61 63 100 97 4.7-5.0 4.8=45, 3.6/10095=26...(23) HA LEU 95 + HA THR 92 OK 21 73 30 98 4.7-6.2 4.0/9067=46, 3.0/9016=31...(27) HB THR 99 - HA THR 92 far 0 89 0 - 5.4-9.5 Violated in 0 structures by 0.00 A. Peak 2997 from aliabs.peaks (1.16, 3.66, 66.86 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.1-2.5 3.2=100 QD1 LEU 69 - HA THR 92 poor 18 78 45 52 3.2-6.9 9074/9067=16, 9928/4.9=9...(18) HG LEU 64 - HA THR 92 far 5 99 5 - 4.9-7.6 HB2 LEU 72 - HA THR 92 far 0 73 0 - 5.5-7.2 QB ALA 105 - HA THR 92 far 0 71 0 - 5.8-8.0 HG2 LYS 76 - HA THR 92 far 0 99 0 - 9.2-10.6 QG2 THR 18 - HA THR 92 far 0 68 0 - 9.3-21.6 Violated in 0 structures by 0.00 A. Peak 2999 from aliabs.peaks (4.30, 4.25, 67.40 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HB THR 92 OK 100 100 100 100 4.3-5.4 8947/2.1=78, 2858=75...(16) HA LEU 95 - HB THR 92 far 0 63 0 - 6.2-7.8 HA SER 100 - HB THR 92 far 0 100 0 - 7.3-10.6 Violated in 20 structures by 0.81 A. Peak 3001 from aliabs.peaks (3.66, 4.25, 67.40 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 92 + HB THR 92 OK 100 100 100 100 2.3-2.6 3.0=100 HD3 PRO 12 - HB THR 92 far 0 73 0 - 5.8-20.2 HA2 GLY 94 - HB THR 92 far 0 96 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3002 from aliabs.peaks (4.25, 4.25, 67.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 92 + HB THR 92 OK 100 100 - 100 Peak 3003 from aliabs.peaks (1.16, 4.25, 67.40 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 92 + HB THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 69 - HB THR 92 far 4 78 5 - 4.5-8.7 QB ALA 105 - HB THR 92 far 0 71 0 - 5.5-7.7 HG LEU 64 - HB THR 92 far 0 99 0 - 5.6-8.8 HB2 LEU 72 - HB THR 92 far 0 73 0 - 7.7-9.4 QG2 THR 18 - HB THR 92 far 0 68 0 - 8.2-21.0 Violated in 0 structures by 0.00 A. Peak 3006 from aliabs.peaks (3.66, 1.16, 21.95 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 92 + QG2 THR 92 OK 99 100 100 99 2.1-2.5 3.2=75, 2.9/7076=45...(29) HA2 GLY 94 - QG2 THR 92 far 0 96 0 - 6.6-7.6 HD3 PRO 12 - QG2 THR 92 far 0 73 0 - 6.7-18.7 HA ILE 83 - QG2 THR 92 far 0 97 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 3007 from aliabs.peaks (4.25, 1.16, 21.95 ppm; 2.61 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 92 + QG2 THR 92 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 99 - QG2 THR 92 poor 11 89 25 51 3.2-8.3 3.0/10163=21, 10162=15...(11) HA LYS 93 - QG2 THR 92 far 0 63 0 - 5.3-5.4 HA LEU 95 - QG2 THR 92 far 0 73 0 - 6.3-7.3 HB THR 102 - QG2 THR 92 far 0 87 0 - 8.2-10.8 HA LYS 85 - QG2 THR 92 far 0 83 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3008 from aliabs.peaks (1.16, 1.16, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 92 + QG2 THR 92 OK 100 100 - 100 Peak 3011 from aliabs.peaks (4.22, 4.22, 58.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HA LYS 93 OK 100 100 - 100 HA PHE 67 + HA PHE 67 OK 41 41 - 100 Peak 3012 from aliabs.peaks (1.84, 4.22, 58.61 ppm; 3.17 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 69 - HA PHE 67 far 2 45 5 - 4.2-8.2 HB2 LYS 24 - HA LYS 93 far 0 65 0 - 5.3-19.5 HB2 LYS 24 - HA PHE 67 far 0 30 0 - 5.6-14.1 HB3 MET 68 - HA PHE 67 far 0 41 0 - 5.6-6.6 HB3 GLU 28 - HA LYS 93 far 0 92 0 - 6.0-17.4 HB3 MET 68 - HA LYS 93 far 0 83 0 - 6.6-9.5 HB3 GLU 28 - HA PHE 67 far 0 47 0 - 7.4-13.2 HB2 MET 11 - HA LYS 93 far 0 68 0 - 7.4-20.5 HD3 LYS 36 - HA PHE 67 far 0 39 0 - 7.5-11.8 HG LEU 69 - HA LYS 93 far 0 89 0 - 9.7-13.0 HB3 LEU 126 - HA PHE 67 far 0 44 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3013 from aliabs.peaks (1.89, 4.22, 58.61 ppm; 2.98 A): 1 out of 15 assignments used, quality = 1.00: * HB3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 68 - HA PHE 67 far 2 35 5 - 4.1-6.8 HB3 LYS 24 - HA LYS 93 far 0 99 0 - 4.8-18.5 HB3 LEU 69 - HA PHE 67 far 0 49 0 - 5.1-8.2 HB2 MET 59 - HA LYS 93 far 0 81 0 - 5.3-11.1 HB2 LYS 36 - HA PHE 67 far 0 46 0 - 5.9-12.7 QE MET 68 - HA LYS 93 far 0 73 0 - 6.2-9.1 HB ILE 101 - HA LYS 93 far 0 95 0 - 6.3-14.6 HB2 GLN 62 - HA LYS 93 far 0 99 0 - 6.3-11.8 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.4-9.4 HB3 LYS 24 - HA PHE 67 far 0 55 0 - 6.5-13.7 HB3 LEU 69 - HA LYS 93 far 0 93 0 - 8.2-12.8 HB3 GLN 111 - HA PHE 67 far 0 55 0 - 9.6-12.5 HB3 LEU 126 - HA PHE 67 far 0 26 0 - 9.7-14.4 HB3 GLN 111 - HA LYS 93 far 0 99 0 - 9.8-15.4 Violated in 1 structures by 0.00 A. Peak 3014 from aliabs.peaks (1.54, 4.22, 58.61 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 3.3-4.2 3046=100, 1.8/3057=71...(24) HB2 LEU 29 - HA PHE 67 far 3 55 5 - 4.4-11.3 HB2 LYS 123 - HA PHE 67 far 0 32 0 - 5.7-10.0 HB2 LEU 29 - HA LYS 93 far 0 99 0 - 6.9-13.0 HG3 PRO 57 - HA LYS 93 far 0 81 0 - 8.6-14.8 HG3 PRO 57 - HA PHE 67 far 0 39 0 - 8.7-12.4 HB3 LEU 79 - HA PHE 67 far 0 53 0 - 9.2-13.5 HB2 LEU 126 - HA PHE 67 far 0 29 0 - 9.4-14.1 HB2 GLU 122 - HA PHE 67 far 0 52 0 - 9.6-14.7 HG3 LYS 76 - HA LYS 93 far 0 99 0 - 10.0-12.3 Violated in 20 structures by 0.59 A. Peak 3015 from aliabs.peaks (1.41, 4.22, 58.61 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-3.7 3057=100, 1.8/3046=74...(26) HB2 ARG 35 - HA PHE 67 far 8 53 15 - 3.4-9.8 HG LEU 116 - HA PHE 67 far 0 52 0 - 5.5-9.1 HG2 LYS 36 - HA PHE 67 far 0 51 0 - 8.0-13.7 HG12 ILE 91 - HA LYS 93 far 0 71 0 - 8.2-9.1 Violated in 8 structures by 0.11 A. Peak 3016 from aliabs.peaks (1.71, 4.22, 58.61 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.2-5.1 3069/3.0=76...(40) HG LEU 97 - HA LYS 93 far 11 76 15 - 4.4-8.4 HG LEU 26 - HA PHE 67 poor 11 45 25 - 4.5-8.9 HG3 ARG 89 - HA LYS 93 far 9 87 10 - 5.4-9.6 HB3 LEU 95 - HA LYS 93 far 5 100 5 - 5.2-8.1 HB3 LEU 95 - HA PHE 67 far 0 56 0 - 6.7-11.1 HD2 LYS 36 - HA PHE 67 far 0 33 0 - 8.7-13.4 Violated in 8 structures by 0.28 A. Peak 3017 from aliabs.peaks (1.66, 4.22, 58.61 ppm; 3.79 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 93 + HA LYS 93 OK 100 100 100 100 1.9-4.8 3052/3046=71...(43) HB VAL 71 + HA PHE 67 OK 32 57 75 75 4.0-6.2 6729/6718=24...(10) HB3 LEU 26 - HA PHE 67 poor 15 44 35 - 3.4-8.8 HG LEU 97 - HA LYS 93 far 13 85 15 - 4.4-8.4 HG2 ARG 124 - HA PHE 67 far 8 53 15 - 4.3-9.7 HG LEU 26 - HA PHE 67 far 5 33 15 - 4.5-8.9 HB2 LEU 95 - HA LYS 93 far 0 100 0 - 5.4-7.8 HB2 MET 68 - HA PHE 67 far 0 55 0 - 5.6-6.5 HG2 ARG 89 - HA LYS 93 far 0 100 0 - 6.4-10.7 HB2 MET 68 - HA LYS 93 far 0 99 0 - 6.8-10.0 HB2 LEU 95 - HA PHE 67 far 0 57 0 - 7.3-11.6 HB VAL 71 - HA LYS 93 far 0 100 0 - 9.9-12.7 Violated in 5 structures by 0.08 A. Peak 3018 from aliabs.peaks (2.95, 4.22, 58.61 ppm; 5.15 A): 3 out of 10 assignments used, quality = 1.00: * HE2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-5.8 3.0/3016=87, 3.8/3057=86...(33) HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 1.8-5.8 3.0/3016=87, 3.8/3057=86...(33) HB3 PHE 67 + HA PHE 67 OK 57 57 100 100 2.4-3.0 3.0=100 HA VAL 71 - HA PHE 67 poor 18 26 80 88 4.8-6.9 2.9/6718=41, ~9904=35...(12) HB3 TYR 27 - HA PHE 67 far 2 42 5 - 5.0-12.9 HB2 ASP 30 - HA PHE 67 far 0 38 0 - 6.8-13.7 HB2 TYR 119 - HA PHE 67 far 0 50 0 - 6.9-11.7 HB2 TYR 115 - HA PHE 67 far 0 57 0 - 8.3-12.5 HB2 ASP 30 - HA LYS 93 far 0 78 0 - 8.6-16.5 HE3 LYS 93 - HA PHE 67 far 0 53 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 3019 from aliabs.peaks (2.94, 4.22, 58.61 ppm; 4.84 A): 3 out of 8 assignments used, quality = 1.00: * HE3 LYS 93 + HA LYS 93 OK 100 100 100 100 1.8-5.8 3.0/3016=81, 3.8/3057=80...(33) HE2 LYS 93 + HA LYS 93 OK 97 97 100 100 2.1-5.8 3.0/3016=81, 3.8/3057=80...(33) HB3 PHE 67 + HA PHE 67 OK 51 51 100 100 2.4-3.0 3.0=100 HB3 TYR 27 - HA PHE 67 far 1 28 5 - 5.0-12.9 HB2 TYR 119 - HA PHE 67 far 0 57 0 - 6.9-11.7 HB2 TYR 115 - HA PHE 67 far 0 52 0 - 8.3-12.5 HE2 LYS 61 - HA LYS 93 far 0 73 0 - 8.5-19.6 HE3 LYS 93 - HA PHE 67 far 0 57 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 3021 from aliabs.peaks (4.08, 1.84, 32.09 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.95: * HA GLU 90 + HB2 LYS 93 OK 95 100 95 100 2.6-5.1 2915=100, 3033/1.8=78...(4) HA GLU 90 - HB3 LYS 76 far 0 51 0 - 6.0-10.3 HA LYS 24 - HB2 LYS 93 far 0 71 0 - 8.2-20.3 HA GLN 25 - HB2 LYS 93 far 0 83 0 - 9.2-16.9 Violated in 18 structures by 0.65 A. Peak 3023 from aliabs.peaks (4.22, 1.84, 32.09 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 63 0 - 5.5-6.7 HA LYS 85 - HB3 LYS 76 far 0 49 0 - 7.5-11.4 HA ILE 101 - HB2 LYS 93 far 0 97 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 3024 from aliabs.peaks (1.84, 1.84, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HB2 LYS 93 OK 100 100 - 100 HB3 LYS 76 + HB3 LYS 76 OK 41 41 - 100 Peak 3025 from aliabs.peaks (1.89, 1.84, 32.09 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 85 - HB3 LYS 76 far 0 30 0 - 4.9-8.4 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 5.1-8.9 QE MET 68 - HB2 LYS 93 far 0 73 0 - 5.3-9.7 HB3 LYS 24 - HB2 LYS 93 far 0 99 0 - 6.6-19.9 QE MET 68 - HB3 LYS 76 far 0 31 0 - 6.7-10.3 HB3 LEU 126 - HB3 LYS 76 far 0 23 0 - 7.3-11.1 HB2 MET 59 - HB2 LYS 93 far 0 81 0 - 7.3-13.1 HB3 LYS 93 - HB3 LYS 76 far 0 51 0 - 7.6-13.7 HB2 GLN 62 - HB2 LYS 93 far 0 99 0 - 8.0-14.0 HB ILE 101 - HB2 LYS 93 far 0 95 0 - 8.4-16.3 HB3 ARG 89 - HB3 LYS 76 far 0 48 0 - 9.0-12.1 HB3 LEU 69 - HB2 LYS 93 far 0 93 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 3026 from aliabs.peaks (1.54, 1.84, 32.09 ppm; 3.67 A): 3 out of 12 assignments used, quality = 1.00: * HG2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.5 2.9=100 HD2 LYS 76 + HB3 LYS 76 OK 51 51 100 100 3.5-4.2 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 49 49 100 100 2.2-2.7 3.0=100 HG3 LYS 85 - HB3 LYS 76 poor 19 46 40 - 4.1-9.6 HD2 LYS 85 - HB3 LYS 76 poor 13 28 45 - 2.4-8.7 HB2 LEU 126 - HB3 LYS 76 far 0 26 0 - 7.3-12.3 HB2 LEU 29 - HB2 LYS 93 far 0 99 0 - 7.4-14.0 HG3 LYS 76 - HB2 LYS 93 far 0 99 0 - 7.7-11.7 HG2 LYS 93 - HB3 LYS 76 far 0 51 0 - 7.8-15.2 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.0-11.5 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 8.6-12.6 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3027 from aliabs.peaks (1.41, 1.84, 32.09 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.3-3.0 2.9=100 HB VAL 82 - HB3 LYS 76 poor 16 32 50 - 4.4-8.0 HG12 ILE 91 - HB3 LYS 76 far 1 30 5 - 5.0-6.3 HG12 ILE 91 - HB2 LYS 93 far 0 71 0 - 6.6-8.9 HG3 LYS 93 - HB3 LYS 76 far 0 51 0 - 7.9-15.4 HG2 LYS 86 - HB3 LYS 76 far 0 31 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3028 from aliabs.peaks (1.71, 1.84, 32.09 ppm; 3.84 A): 1 out of 10 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.3-4.2 3.4=100 HG3 ARG 89 - HB2 LYS 93 far 9 87 10 - 4.7-9.8 HB3 GLU 81 - HB3 LYS 76 far 5 36 15 - 4.3-8.9 HG LEU 97 - HB2 LYS 93 far 0 76 0 - 5.5-10.1 HB2 LYS 85 - HB3 LYS 76 far 0 45 0 - 5.8-9.4 HB3 LEU 95 - HB2 LYS 93 far 0 100 0 - 6.3-9.4 HB3 LEU 95 - HB3 LYS 76 far 0 51 0 - 6.9-16.4 HD2 LYS 93 - HB3 LYS 76 far 0 51 0 - 7.0-16.9 HD2 LYS 86 - HB3 LYS 76 far 0 50 0 - 9.3-12.1 HG3 ARG 89 - HB3 LYS 76 far 0 39 0 - 9.7-13.1 Violated in 5 structures by 0.06 A. Peak 3029 from aliabs.peaks (1.66, 1.84, 32.09 ppm; 3.95 A): 1 out of 11 assignments used, quality = 1.00: * HD3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-4.2 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 10 100 10 - 5.0-10.1 HG LEU 97 - HB2 LYS 93 far 0 85 0 - 5.5-10.1 HB2 LEU 95 - HB2 LYS 93 far 0 100 0 - 6.4-9.3 HB2 MET 68 - HB2 LYS 93 far 0 99 0 - 6.7-11.0 HD3 LYS 93 - HB3 LYS 76 far 0 51 0 - 6.7-15.8 HB2 LEU 95 - HB3 LYS 76 far 0 51 0 - 7.1-15.8 HB VAL 71 - HB3 LYS 76 far 0 51 0 - 8.5-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 47 0 - 8.6-13.2 HG2 ARG 89 - HB3 LYS 76 far 0 51 0 - 8.7-12.4 HB VAL 71 - HB2 LYS 93 far 0 100 0 - 9.5-13.4 Violated in 2 structures by 0.02 A. Peak 3030 from aliabs.peaks (2.95, 1.84, 32.09 ppm; 6.56 A): 4 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.6-4.8 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 3.9-5.2 5.1=100 HE2 LYS 85 + HB3 LYS 76 OK 37 51 80 90 3.7-9.2 ~2257=19, 8886/10770=18...(18) HE3 LYS 85 + HB3 LYS 76 OK 31 50 70 89 3.8-10.6 ~2257=19, 8886/10770=18...(18) HE3 LYS 93 - HB3 LYS 76 far 0 47 0 - 8.3-16.9 HA VAL 71 - HB3 LYS 76 far 0 23 0 - 8.3-10.2 HB2 ASP 30 - HB2 LYS 93 far 0 78 0 - 9.1-17.3 HE2 LYS 93 - HB3 LYS 76 far 0 51 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 3031 from aliabs.peaks (2.94, 1.84, 32.09 ppm; 5.12 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 99 100 100 99 3.9-5.2 5.1=99 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 99 3.6-4.8 5.1=99 HE2 LYS 85 - HB3 LYS 76 poor 17 48 45 80 3.7-9.2 3.5/2618=14, ~2257=13...(18) HE3 LYS 85 - HB3 LYS 76 poor 16 51 40 79 3.8-10.6 3.5/2618=14, ~2257=13...(17) HE3 LYS 93 - HB3 LYS 76 far 0 51 0 - 8.3-16.9 HE2 LYS 93 - HB3 LYS 76 far 0 47 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 3033 from aliabs.peaks (4.08, 1.89, 32.09 ppm; 3.35 A): 2 out of 21 assignments used, quality = 0.94: * HA GLU 90 + HB3 LYS 93 OK 90 100 95 95 2.3-5.0 3021/1.8=72, 2916=61...(4) HA LYS 24 + HB3 LYS 24 OK 37 37 100 100 2.2-3.0 3.0=100 HA GLN 25 - HB3 LYS 24 poor 9 45 55 36 3.9-5.9 11309=11, 3.6/11353=9...(7) HA LYS 34 - HB2 LYS 36 far 4 73 5 - 4.8-7.9 HA LYS 24 - HB2 GLN 62 far 3 32 10 - 4.5-15.1 HA LEU 26 - HB2 LYS 36 far 3 62 5 - 4.7-10.7 HA GLN 25 - HB2 GLN 62 far 0 39 0 - 5.2-11.4 HA LYS 24 - HB2 LYS 36 far 0 44 0 - 5.5-15.3 HD3 PRO 33 - HB2 LYS 36 far 0 59 0 - 5.5-10.9 HD2 PRO 33 - HB2 LYS 36 far 0 46 0 - 5.6-10.9 HA LEU 26 - HB3 LYS 24 far 0 52 0 - 6.0-8.0 HA GLN 25 - HB2 LYS 36 far 0 54 0 - 6.4-13.4 HA PRO 52 - HB3 LYS 48 far 0 39 0 - 6.5-8.5 HD3 PRO 118 - HB3 LYS 48 far 0 61 0 - 7.7-11.0 HA GLU 90 - HB3 LYS 24 far 0 62 0 - 8.0-21.7 HA LYS 24 - HB3 LYS 93 far 0 71 0 - 8.2-20.2 HA LEU 26 - HB2 GLN 62 far 0 45 0 - 8.4-15.9 HA VAL 53 - HB3 LYS 24 far 0 62 0 - 8.8-21.4 HA GLN 25 - HB3 LYS 93 far 0 83 0 - 9.0-16.7 HD3 PRO 33 - HB3 LYS 24 far 0 49 0 - 9.2-17.5 HD2 PRO 33 - HB3 LYS 24 far 0 39 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 3035 from aliabs.peaks (4.22, 1.89, 32.09 ppm; 3.33 A): 2 out of 13 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 45 + HB3 LYS 48 OK 60 67 100 89 2.8-4.3 1020/1.8=30, 3322=29...(12) HB THR 92 - HB3 LYS 93 far 3 63 5 - 4.8-6.0 HB THR 92 - HB3 LYS 24 far 2 32 5 - 3.7-17.2 HA LYS 93 - HB3 LYS 24 far 0 62 0 - 4.8-18.5 HA PHE 67 - HB2 LYS 36 far 0 54 0 - 5.9-12.7 HB THR 92 - HB2 GLN 62 far 0 27 0 - 6.0-12.7 HA LYS 93 - HB2 GLN 62 far 0 54 0 - 6.3-11.8 HA PHE 67 - HB3 LYS 24 far 0 45 0 - 6.5-13.7 HA ILE 101 - HB2 GLN 62 far 0 50 0 - 7.3-14.2 HA PHE 43 - HB3 LYS 48 far 0 41 0 - 7.6-10.1 HA ILE 101 - HB3 LYS 24 far 0 58 0 - 9.0-21.3 HA ILE 101 - HB3 LYS 93 far 0 97 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 3036 from aliabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 4 out of 24 assignments used, quality = 1.00: * HB2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 36 + HB2 LYS 36 OK 47 52 100 91 2.2-3.6 1.8/707=37, 3.6=33...(23) HB2 LYS 48 + HB3 LYS 48 OK 39 39 100 100 1.8-1.8 1.8=100 HB2 LYS 24 + HB3 LYS 24 OK 34 34 100 100 1.8-1.8 1.8=100 HB3 MET 68 - HB3 LYS 24 poor 9 45 20 - 3.4-13.5 HB3 GLU 28 - HB3 LYS 24 far 8 52 15 - 2.1-12.3 HB2 LYS 24 - HB2 GLN 62 poor 7 29 25 - 1.9-13.0 HB3 GLU 28 - HB2 LYS 36 far 3 62 5 - 2.1-14.6 HB2 MET 11 - HB2 GLN 62 far 2 30 5 - 3.6-14.3 HB3 GLU 28 - HB2 GLN 62 far 0 45 0 - 5.2-15.5 HB3 MET 68 - HB3 LYS 93 far 0 83 0 - 5.9-10.9 HB2 LYS 93 - HB3 LYS 24 far 0 62 0 - 6.6-19.9 HB2 LYS 24 - HB2 LYS 36 far 0 41 0 - 7.3-16.7 HB2 LYS 24 - HB3 LYS 93 far 0 65 0 - 7.4-21.1 HB3 LYS 76 - HB3 LYS 93 far 0 90 0 - 7.6-13.7 HD3 LYS 36 - HB3 LYS 24 far 0 43 0 - 7.7-15.6 HB2 LYS 93 - HB2 GLN 62 far 0 54 0 - 8.0-14.0 HG LEU 69 - HB3 LYS 24 far 0 49 0 - 8.0-13.8 HB2 MET 11 - HB3 LYS 93 far 0 68 0 - 8.1-22.8 HB3 MET 68 - HB2 GLN 62 far 0 39 0 - 8.5-14.4 HB3 GLU 28 - HB3 LYS 93 far 0 92 0 - 8.5-19.6 HB2 MET 11 - HB3 LYS 24 far 0 35 0 - 8.6-23.9 HG LEU 69 - HB3 LYS 93 far 0 89 0 - 9.7-13.9 HB3 MET 68 - HB2 LYS 36 far 0 54 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 3037 from aliabs.peaks (1.89, 1.89, 32.09 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 LYS 93 + HB3 LYS 93 OK 100 100 - 100 HB2 LYS 36 + HB2 LYS 36 OK 60 60 - 100 HB3 LYS 24 + HB3 LYS 24 OK 60 60 - 100 HB3 LYS 48 + HB3 LYS 48 OK 56 56 - 100 HB2 GLN 62 + HB2 GLN 62 OK 53 53 - 100 Peak 3038 from aliabs.peaks (1.54, 1.89, 32.09 ppm; 3.42 A): 1 out of 16 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.3-2.7 2.9=100 HB2 LEU 29 - HB3 LYS 24 poor 18 61 30 - 3.0-10.9 HG3 PRO 57 - HB3 LYS 24 far 2 43 5 - 2.8-14.9 HB2 LEU 29 - HB2 GLN 62 far 0 53 0 - 6.7-15.6 HG2 LYS 93 - HB3 LYS 24 far 0 62 0 - 6.9-21.6 HB2 LEU 29 - HB2 LYS 36 far 0 71 0 - 7.3-14.2 HB2 LEU 29 - HB3 LYS 93 far 0 99 0 - 7.4-13.8 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 7.5-13.5 HG3 LYS 76 - HB3 LYS 93 far 0 99 0 - 7.5-11.9 HG3 PRO 57 - HB2 GLN 62 far 0 37 0 - 8.2-11.2 HG2 ARG 55 - HB2 LYS 36 far 0 55 0 - 8.4-20.2 HG2 ARG 55 - HB3 LYS 24 far 0 46 0 - 9.4-17.9 HB2 GLU 122 - HB3 LYS 48 far 0 62 0 - 9.5-12.6 HG2 LYS 93 - HB2 GLN 62 far 0 54 0 - 9.6-15.5 HG3 ARG 55 - HB2 LYS 36 far 0 59 0 - 9.7-21.4 HG3 PRO 57 - HB2 LYS 36 far 0 52 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 3039 from aliabs.peaks (1.41, 1.89, 32.09 ppm; 3.55 A): 5 out of 13 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 66 66 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HB3 LYS 48 OK 36 36 100 100 2.4-3.0 2.9=100 HB2 ARG 35 + HB2 LYS 36 OK 30 69 50 86 3.9-7.1 4.3/6203=35, 651/3.0=22...(23) HG2 ARG 49 + HB3 LYS 48 OK 27 53 95 54 2.9-5.1 1265/4.3=23...(13) HB2 ARG 35 - HB3 LYS 24 far 3 59 5 - 4.8-13.3 HG3 LYS 93 - HB3 LYS 24 far 0 62 0 - 5.3-20.6 HG2 LYS 36 - HB3 LYS 24 far 0 56 0 - 5.3-18.0 HG12 ILE 91 - HB3 LYS 93 far 0 71 0 - 6.6-8.8 HD2 LYS 114 - HB3 LYS 24 far 0 58 0 - 7.1-21.3 HG LEU 116 - HB3 LYS 24 far 0 57 0 - 8.2-15.7 HG3 LYS 93 - HB2 GLN 62 far 0 54 0 - 8.4-14.3 HG12 ILE 91 - HB3 LYS 24 far 0 37 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 3040 from aliabs.peaks (1.71, 1.89, 32.09 ppm; 4.02 A): 2 out of 18 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-4.1 3.4=100 HD2 LYS 36 + HB2 LYS 36 OK 44 44 100 100 2.5-3.9 3.6=100 HB3 LEU 95 - HB3 LYS 24 poor 15 62 25 - 2.7-12.4 HG LEU 97 - HB3 LYS 24 far 4 40 10 - 3.7-15.0 HG LEU 97 - HB3 LYS 93 far 4 76 5 - 5.3-9.6 HD2 LYS 93 - HB3 LYS 24 far 3 62 5 - 5.1-21.6 HG LEU 26 - HB2 LYS 36 far 3 59 5 - 2.0-10.3 HG3 ARG 89 - HB3 LYS 93 lone 2 87 25 11 4.2-9.1 9022/9023=8, 10096/9025=3 HG LEU 97 - HB2 GLN 62 far 2 34 5 - 4.7-13.0 HG LEU 26 - HB3 LYS 24 far 0 49 0 - 5.8-11.2 HB3 LEU 95 - HB2 GLN 62 far 0 53 0 - 6.1-14.1 HB3 LEU 95 - HB3 LYS 93 far 0 100 0 - 6.4-8.9 HB ILE 58 - HB2 GLN 62 far 0 32 0 - 6.7-8.5 HD2 LYS 93 - HB2 GLN 62 far 0 54 0 - 8.0-15.8 HB ILE 58 - HB3 LYS 24 far 0 37 0 - 8.0-17.5 HD2 LYS 36 - HB3 LYS 24 far 0 37 0 - 8.2-16.9 HG3 ARG 89 - HB3 LYS 24 far 0 48 0 - 9.4-25.2 HG LEU 26 - HB2 GLN 62 far 0 42 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 3041 from aliabs.peaks (1.66, 1.89, 32.09 ppm; 3.81 A): 4 out of 27 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.0-4.0 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.0-3.8 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.1-3.6 3.6=100 HB2 MET 68 + HB3 LYS 24 OK 23 60 45 85 3.6-11.8 ~11372=14, 1965/1.8=14...(24) HB2 LEU 95 - HB3 LYS 24 poor 16 62 25 - 3.2-11.9 HB3 LEU 26 - HB2 LYS 36 far 6 57 10 - 2.0-9.3 HG2 ARG 89 - HB3 LYS 93 lone 4 100 25 17 4.7-10.1 9154/9152=14, 7092/7089=4 HG LEU 97 - HB3 LYS 93 far 4 85 5 - 5.3-9.6 HB2 PRO 57 - HB3 LYS 24 far 3 60 5 - 4.9-16.7 HB2 LEU 95 - HB2 GLN 62 far 3 54 5 - 4.6-14.0 HB3 LEU 26 - HB3 LYS 24 far 2 48 5 - 5.2-10.1 HG LEU 97 - HB3 LYS 24 far 2 46 5 - 3.7-15.0 HG LEU 26 - HB2 LYS 36 far 2 44 5 - 2.0-10.3 HG LEU 97 - HB2 GLN 62 far 2 40 5 - 4.7-13.0 HD3 LYS 93 - HB3 LYS 24 far 0 62 0 - 5.3-21.3 HG LEU 26 - HB3 LYS 24 far 0 37 0 - 5.8-11.2 HB VAL 71 - HB3 LYS 24 far 0 62 0 - 6.2-14.5 HB2 LEU 95 - HB3 LYS 93 far 0 100 0 - 6.5-9.0 HB2 MET 68 - HB3 LYS 93 far 0 99 0 - 6.6-11.4 HD3 LYS 93 - HB2 GLN 62 far 0 54 0 - 7.2-14.8 HB VAL 71 - HB3 LYS 93 far 0 100 0 - 8.0-13.7 HB2 PRO 57 - HB2 GLN 62 far 0 52 0 - 8.0-12.3 HB2 MET 68 - HB2 GLN 62 far 0 52 0 - 8.4-13.2 HB3 LEU 26 - HB2 GLN 62 far 0 41 0 - 8.7-16.6 HB VAL 71 - HB2 LYS 36 far 0 73 0 - 8.9-17.6 HB2 MET 68 - HB2 LYS 36 far 0 71 0 - 9.2-16.7 HG LEU 26 - HB2 GLN 62 far 0 32 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 3042 from aliabs.peaks (2.95, 1.89, 32.09 ppm; 5.37 A): 7 out of 26 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.2-4.9 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 3.3-4.8 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.3-4.4 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.2-4.4 4.9=100 HE3 LYS 93 + HB3 LYS 24 OK 48 58 85 99 3.6-23.3 11335/3.0=80...(21) HE2 LYS 93 + HB3 LYS 24 OK 47 62 75 100 4.4-23.5 ~11335=75, ~10891=74...(25) HB3 TYR 27 + HB2 LYS 36 OK 30 55 55 100 5.1-10.4 11208/3.0=61, ~10971=56...(22) HB3 PHE 67 - HB3 LYS 24 poor 19 62 30 - 3.8-11.6 HE3 LYS 93 - HB2 GLN 62 poor 10 50 20 - 5.9-16.6 HB2 HIS 14 - HB2 GLN 62 poor 8 33 25 - 3.1-13.6 HB3 HIS 14 - HB2 GLN 62 poor 8 27 30 - 3.4-12.9 HB3 PHE 67 - HB2 LYS 36 far 7 73 10 - 5.3-12.4 HB3 TYR 27 - HB3 LYS 24 far 7 46 15 - 2.1-11.5 HB2 ASP 30 - HB3 LYS 24 far 6 42 15 - 3.0-14.6 HB2 HIS 14 - HB3 LYS 24 far 4 39 10 - 5.0-22.4 HB3 HIS 14 - HB3 LYS 24 far 3 32 10 - 5.2-21.3 HB2 TYR 115 - HB3 LYS 24 far 3 62 5 - 6.9-18.6 HE2 LYS 93 - HB2 GLN 62 far 3 54 5 - 6.5-16.0 HB2 TYR 119 - HB3 LYS 48 far 0 60 0 - 6.9-13.9 HB2 ASP 30 - HB2 LYS 36 far 0 50 0 - 7.0-15.7 HB2 ASP 30 - HB2 GLN 62 far 0 36 0 - 7.8-19.2 HB2 HIS 14 - HB2 LYS 36 far 0 46 0 - 8.9-26.1 HA VAL 71 - HB3 LYS 24 far 0 29 0 - 9.2-16.4 HB3 TYR 27 - HB2 GLN 62 far 0 40 0 - 9.2-14.1 HB2 ASP 30 - HB3 LYS 93 far 0 78 0 - 9.6-17.4 HB2 TYR 115 - HB3 LYS 48 far 0 68 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3043 from aliabs.peaks (2.94, 1.89, 32.09 ppm; 5.11 A): 6 out of 22 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 3.3-4.8 5.1=99, 3.0/3070=94...(70) HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 2.2-4.9 5.1=99, 3.0/3070=94...(69) HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.2-4.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 2.3-4.4 4.9=100 HE3 LYS 93 + HB3 LYS 24 OK 53 62 85 100 3.6-23.3 11335/3.0=91...(21) HE2 LYS 93 + HB3 LYS 24 OK 43 58 75 100 4.4-23.5 ~11335=69, ~10891=68...(25) HB3 TYR 27 - HB2 LYS 36 poor 17 37 45 - 5.1-10.4 HB3 PHE 67 - HB3 LYS 24 poor 11 56 20 - 3.8-11.6 HE3 LYS 61 - HB2 GLN 62 poor 11 27 40 - 3.0-9.8 HB3 HIS 14 - HB2 GLN 62 poor 10 41 25 - 3.4-12.9 HE2 LYS 61 - HB2 GLN 62 poor 8 33 25 - 2.5-9.9 HE3 LYS 93 - HB2 GLN 62 far 8 54 15 - 5.9-16.6 HB3 PHE 67 - HB2 LYS 36 far 7 66 10 - 5.3-12.4 HB3 HIS 14 - HB3 LYS 24 far 5 48 10 - 5.2-21.3 HB3 TYR 27 - HB3 LYS 24 far 5 30 15 - 2.1-11.5 HE2 LYS 93 - HB2 GLN 62 far 2 50 5 - 6.5-16.0 HE2 LYS 61 - HB3 LYS 24 far 2 39 5 - 5.6-20.1 HE3 LYS 61 - HB3 LYS 24 far 2 32 5 - 6.0-19.3 HB2 TYR 115 - HB3 LYS 24 far 0 57 0 - 6.9-18.6 HB2 TYR 119 - HB3 LYS 48 far 0 68 0 - 6.9-13.9 HB3 TYR 27 - HB2 GLN 62 far 0 26 0 - 9.2-14.1 HB2 TYR 115 - HB3 LYS 48 far 0 62 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3046 from aliabs.peaks (4.22, 1.54, 24.58 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HG2 LYS 93 OK 100 100 100 100 3.3-4.2 3014=97, 3057/1.8=70...(24) HB THR 92 - HG2 LYS 93 far 0 63 0 - 6.1-8.2 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.3-10.5 HA ILE 101 - HG2 LYS 93 far 0 97 0 - 9.4-18.4 HA LYS 93 - HG3 LYS 76 far 0 97 0 - 10.0-12.3 Violated in 20 structures by 0.63 A. Peak 3047 from aliabs.peaks (1.84, 1.54, 24.58 ppm; 3.48 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 85 85 100 100 2.2-2.7 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 70 0 - 5.5-7.6 HB3 MET 68 - HG2 LYS 93 far 0 83 0 - 5.6-12.1 HB2 LYS 24 - HG2 LYS 93 far 0 65 0 - 7.3-22.8 HB2 MET 11 - HG2 LYS 93 far 0 68 0 - 7.4-24.0 HB3 LEU 126 - HG3 LYS 76 far 0 81 0 - 7.5-10.4 HB2 LYS 93 - HG3 LYS 76 far 0 97 0 - 7.7-11.7 HB3 LYS 76 - HG2 LYS 93 far 0 90 0 - 7.8-15.2 HB3 MET 68 - HG3 LYS 76 far 0 77 0 - 8.0-12.0 HG LEU 69 - HG3 LYS 76 far 0 83 0 - 8.2-11.1 HB3 GLU 28 - HG2 LYS 93 far 0 92 0 - 8.4-20.6 HB VAL 80 - HG3 LYS 76 far 0 88 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3048 from aliabs.peaks (1.89, 1.54, 24.58 ppm; 3.26 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.7 2.9=100 QE MET 68 - HG2 LYS 93 far 11 73 15 - 3.9-10.7 HB3 ARG 89 - HG2 LYS 93 far 5 98 5 - 2.8-10.8 HB3 LYS 85 - HG3 LYS 76 far 0 65 0 - 5.5-7.6 QE MET 68 - HG3 LYS 76 far 0 68 0 - 6.4-9.0 HB3 LYS 24 - HG2 LYS 93 far 0 99 0 - 6.9-21.6 HB3 LEU 126 - HG3 LYS 76 far 0 52 0 - 7.5-10.4 HB3 LYS 93 - HG3 LYS 76 far 0 97 0 - 7.5-11.9 HB2 MET 59 - HG2 LYS 93 far 0 81 0 - 8.0-14.7 HB3 ARG 89 - HG3 LYS 76 far 0 93 0 - 8.1-10.3 HB ILE 101 - HG2 LYS 93 far 0 95 0 - 8.6-18.3 HB3 LEU 69 - HG3 LYS 76 far 0 88 0 - 8.7-10.8 HB3 LEU 69 - HG2 LYS 93 far 0 93 0 - 9.2-14.3 HB2 GLN 62 - HG2 LYS 93 far 0 99 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 3049 from aliabs.peaks (1.54, 1.54, 24.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 93 + HG2 LYS 93 OK 100 100 - 100 HG3 LYS 76 + HG3 LYS 76 OK 95 95 - 100 Peak 3050 from aliabs.peaks (1.41, 1.54, 24.58 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 91 + HG3 LYS 76 OK 41 65 75 85 3.3-5.6 ~8979=21, 2.1/8661=20...(20) HB VAL 82 - HG3 LYS 76 far 0 70 0 - 4.1-5.9 HG12 ILE 91 - HG2 LYS 93 far 0 71 0 - 6.9-10.7 HG3 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.4-13.2 HB2 ARG 109 - HG3 LYS 76 far 0 65 0 - 9.4-12.1 HG2 LYS 86 - HG3 LYS 76 far 0 68 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3051 from aliabs.peaks (1.71, 1.54, 24.58 ppm; 2.93 A): 1 out of 11 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-3.0 3071=100, 1.8/3082=68...(40) HB3 GLU 81 - HG3 LYS 76 far 0 77 0 - 4.5-8.1 HG3 ARG 89 - HG2 LYS 93 far 0 87 0 - 4.5-11.1 HB3 LEU 95 - HG3 LYS 76 far 0 96 0 - 6.0-14.1 HB2 LYS 85 - HG3 LYS 76 far 0 90 0 - 6.8-8.8 HD2 LYS 93 - HG3 LYS 76 far 0 97 0 - 7.2-14.6 HG LEU 97 - HG2 LYS 93 far 0 76 0 - 7.6-11.7 HB3 LEU 95 - HG2 LYS 93 far 0 100 0 - 8.0-10.3 HG3 ARG 89 - HG3 LYS 76 far 0 81 0 - 8.9-11.8 HD2 LYS 86 - HG3 LYS 76 far 0 95 0 - 9.1-11.8 HB3 ARG 109 - HG3 LYS 76 far 0 86 0 - 9.8-13.0 Violated in 2 structures by 0.00 A. Peak 3052 from aliabs.peaks (1.66, 1.54, 24.58 ppm; 2.76 A): 1 out of 12 assignments used, quality = 1.00: * HD3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.2-3.0 3082=87, 3063/1.8=62...(37) HG2 ARG 89 - HG2 LYS 93 far 5 100 5 - 3.8-12.1 HB2 LEU 95 - HG3 LYS 76 far 0 97 0 - 5.9-13.5 HD3 LYS 93 - HG3 LYS 76 far 0 97 0 - 6.2-13.5 HB2 MET 68 - HG2 LYS 93 far 0 99 0 - 6.4-12.6 HB2 LEU 95 - HG2 LYS 93 far 0 100 0 - 7.5-10.4 HG LEU 97 - HG2 LYS 93 far 0 85 0 - 7.6-11.7 HB VAL 71 - HG3 LYS 76 far 0 97 0 - 7.8-9.7 HB VAL 71 - HG2 LYS 93 far 0 100 0 - 8.2-14.3 HG2 ARG 89 - HG3 LYS 76 far 0 97 0 - 8.3-11.4 HG2 ARG 124 - HG3 LYS 76 far 0 93 0 - 8.7-12.3 HB2 MET 68 - HG3 LYS 76 far 0 95 0 - 9.6-12.4 Violated in 13 structures by 0.12 A. Peak 3053 from aliabs.peaks (2.95, 1.54, 24.58 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.4-4.1 3.8=100 HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.1-3.9 3.8=100 HE3 LYS 85 - HG3 LYS 76 far 14 95 15 - 4.6-10.1 HE2 LYS 85 - HG3 LYS 76 far 0 97 0 - 5.9-9.3 HA VAL 71 - HG3 LYS 76 far 0 52 0 - 7.5-8.9 HE3 LYS 93 - HG3 LYS 76 far 0 93 0 - 8.1-14.6 HB2 ASP 30 - HG2 LYS 93 far 0 78 0 - 8.6-16.8 HE2 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 3054 from aliabs.peaks (2.94, 1.54, 24.58 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.1-3.9 3.8=66, 3.0/3052=61...(41) HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.4-4.1 3.8=66, 3.0/3052=61...(41) HE3 LYS 85 - HG3 LYS 76 far 5 96 5 - 4.6-10.1 HE2 LYS 85 - HG3 LYS 76 far 0 93 0 - 5.9-9.3 HE3 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.1-14.6 HE2 LYS 93 - HG3 LYS 76 far 0 93 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 3057 from aliabs.peaks (4.22, 1.41, 24.58 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.1-3.7 3015=90, 3046/1.8=70...(25) HB THR 92 - HG3 LYS 93 far 0 63 0 - 4.8-7.4 HA ILE 101 - HG3 LYS 93 far 0 97 0 - 8.5-17.7 Violated in 8 structures by 0.16 A. Peak 3058 from aliabs.peaks (1.84, 1.41, 24.58 ppm; 3.20 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 MET 68 - HG3 LYS 93 far 4 83 5 - 4.1-10.8 HB2 LYS 24 - HG3 LYS 93 far 0 65 0 - 6.1-21.6 HB2 MET 11 - HG3 LYS 93 far 0 68 0 - 6.3-23.0 HB3 GLU 28 - HG3 LYS 93 far 0 92 0 - 6.6-19.0 HB3 LYS 76 - HG3 LYS 93 far 0 90 0 - 7.9-15.4 HG LEU 69 - HG3 LYS 93 far 0 89 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3059 from aliabs.peaks (1.89, 1.41, 24.58 ppm; 3.12 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.5-3.0 2.9=100 QE MET 68 - HG3 LYS 93 poor 15 73 20 - 3.4-10.1 HB3 ARG 89 - HG3 LYS 93 far 5 98 5 - 3.4-11.2 HB3 LYS 24 - HG3 LYS 93 far 0 99 0 - 5.3-20.6 HB2 MET 59 - HG3 LYS 93 far 0 81 0 - 6.7-13.5 HB ILE 101 - HG3 LYS 93 far 0 95 0 - 7.6-17.4 HB3 LEU 69 - HG3 LYS 93 far 0 93 0 - 7.6-13.6 HB2 GLN 62 - HG3 LYS 93 far 0 99 0 - 8.4-14.3 Violated in 0 structures by 0.00 A. Peak 3060 from aliabs.peaks (1.54, 1.41, 24.58 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG3 LYS 93 far 0 99 0 - 4.9-13.9 HD2 LYS 76 - HG3 LYS 93 far 0 100 0 - 7.3-15.3 HG3 LYS 76 - HG3 LYS 93 far 0 99 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 3061 from aliabs.peaks (1.41, 1.41, 24.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 93 + HG3 LYS 93 OK 100 100 - 100 Peak 3062 from aliabs.peaks (1.71, 1.41, 24.58 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 - HG3 LYS 93 far 0 87 0 - 4.7-11.4 HB3 LEU 95 - HG3 LYS 93 far 0 100 0 - 6.4-9.3 HG LEU 97 - HG3 LYS 93 far 0 76 0 - 6.5-10.7 Violated in 0 structures by 0.00 A. Peak 3063 from aliabs.peaks (1.66, 1.41, 24.58 ppm; 2.86 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=90, 3052/1.8=69...(46) HG2 ARG 89 - HG3 LYS 93 far 0 100 0 - 4.7-12.5 HB2 MET 68 - HG3 LYS 93 far 0 99 0 - 5.0-11.3 HB2 LEU 95 - HG3 LYS 93 far 0 100 0 - 5.8-9.6 HG LEU 97 - HG3 LYS 93 far 0 85 0 - 6.5-10.7 HB VAL 71 - HG3 LYS 93 far 0 100 0 - 7.6-13.5 HB3 LEU 26 - HG3 LYS 93 far 0 87 0 - 9.1-18.0 Violated in 8 structures by 0.02 A. Peak 3064 from aliabs.peaks (2.95, 1.41, 24.58 ppm; 4.32 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.9 3.8=100 HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.6 3.8=100 HB2 ASP 30 - HG3 LYS 93 far 0 78 0 - 7.4-16.0 HB3 PHE 67 - HG3 LYS 93 far 0 100 0 - 9.2-15.8 HA VAL 71 - HG3 LYS 93 far 0 57 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 3065 from aliabs.peaks (2.94, 1.41, 24.58 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=70, 3.0/3063=61...(47) HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.9 3.8=70, 3.0/3063=61...(47) HE2 LYS 61 - HG3 LYS 93 far 0 73 0 - 8.9-22.0 HB3 PHE 67 - HG3 LYS 93 far 0 96 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 3068 from aliabs.peaks (4.22, 1.71, 28.90 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-5.1 3016=82, 3.0/3069=69...(40) HA LYS 85 + HD2 LYS 86 OK 46 63 80 92 4.8-5.4 2571=32, 8861/3.5=30...(15) HB THR 92 - HD2 LYS 93 far 6 63 10 - 5.1-8.6 HA ILE 101 - HD2 LYS 93 far 0 97 0 - 8.2-18.6 HA GLU 142 - HD2 LYS 86 far 0 38 0 - 8.7-19.2 HA THR 102 - HD2 LYS 86 far 0 63 0 - 9.8-16.0 Violated in 11 structures by 0.24 A. Peak 3069 from aliabs.peaks (1.84, 1.71, 28.90 ppm; 3.02 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.3-4.2 3.4=67, 2.9/3071=51...(73) HB3 LYS 85 - HD2 LYS 86 far 0 43 0 - 5.3-6.5 HB2 ARG 144 - HD2 LYS 86 far 0 33 0 - 5.4-24.0 HB3 MET 68 - HD2 LYS 93 far 0 83 0 - 5.8-12.7 HB2 LYS 24 - HD2 LYS 93 far 0 65 0 - 5.9-22.6 HB2 MET 11 - HD2 LYS 93 far 0 68 0 - 7.0-25.1 HB3 LYS 76 - HD2 LYS 93 far 0 90 0 - 7.0-16.9 HB3 GLU 28 - HD2 LYS 93 far 0 92 0 - 8.7-20.7 HG LEU 69 - HD2 LYS 93 far 0 89 0 - 8.9-14.9 HB3 LYS 76 - HD2 LYS 86 far 0 54 0 - 9.3-12.1 Violated in 15 structures by 0.57 A. Peak 3070 from aliabs.peaks (1.89, 1.71, 28.90 ppm; 3.33 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.6-4.1 3.4=90, 2.9/3071=61...(72) HB3 ARG 89 - HD2 LYS 93 far 10 98 10 - 3.4-11.6 QE MET 68 - HD2 LYS 93 far 4 73 5 - 4.8-11.5 HB3 LYS 24 - HD2 LYS 93 far 0 99 0 - 5.1-21.6 HB3 LYS 85 - HD2 LYS 86 far 0 40 0 - 5.3-6.5 HB2 ARG 144 - HD2 LYS 86 far 0 50 0 - 5.4-24.0 HB2 MET 59 - HD2 LYS 93 far 0 81 0 - 6.8-14.7 HB ILE 101 - HD2 LYS 93 far 0 95 0 - 7.4-18.6 HB3 ARG 89 - HD2 LYS 86 far 0 63 0 - 7.7-11.2 HB2 GLN 62 - HD2 LYS 93 far 0 99 0 - 8.0-15.8 HB3 LEU 69 - HD2 LYS 93 far 0 93 0 - 9.3-14.3 HB3 ARG 140 - HD2 LYS 86 far 0 67 0 - 9.9-17.3 Violated in 9 structures by 0.15 A. Peak 3071 from aliabs.peaks (1.54, 1.71, 28.90 ppm; 2.92 A): 1 out of 13 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3051=99, 3052/1.8=71...(43) HG2 ARG 145 - HD2 LYS 86 far 4 38 10 - 3.4-23.2 HG2 ARG 109 - HD2 LYS 86 far 2 45 5 - 4.2-8.4 HG3 ARG 145 - HD2 LYS 86 far 2 38 5 - 3.7-23.0 HG3 LYS 85 - HD2 LYS 86 far 0 61 0 - 5.3-6.6 QB ALA 135 - HD2 LYS 86 far 0 66 0 - 5.6-6.9 HB2 LEU 29 - HD2 LYS 93 far 0 99 0 - 6.6-15.0 HG3 LYS 76 - HD2 LYS 93 far 0 99 0 - 7.2-14.6 HD2 LYS 85 - HD2 LYS 86 far 0 38 0 - 7.4-8.9 HD2 LYS 76 - HD2 LYS 93 far 0 100 0 - 7.5-16.7 HD2 LYS 76 - HD2 LYS 86 far 0 66 0 - 9.0-12.2 HG3 LYS 76 - HD2 LYS 86 far 0 64 0 - 9.1-11.8 HB3 LEU 79 - HD2 LYS 86 far 0 63 0 - 10.0-12.5 Violated in 2 structures by 0.01 A. Peak 3072 from aliabs.peaks (1.41, 1.71, 28.90 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 86 + HD2 LYS 86 OK 42 42 100 100 2.4-3.0 3.0=100 HB2 ARG 109 - HD2 LYS 86 far 4 40 10 - 4.1-7.5 HB VAL 82 - HD2 LYS 86 far 0 43 0 - 5.4-7.6 HG12 ILE 91 - HD2 LYS 93 far 0 71 0 - 6.4-11.8 HG12 ILE 91 - HD2 LYS 86 far 0 40 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 3073 from aliabs.peaks (1.71, 1.71, 28.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 93 + HD2 LYS 93 OK 100 100 - 100 HD2 LYS 86 + HD2 LYS 86 OK 65 65 - 100 Peak 3074 from aliabs.peaks (1.66, 1.71, 28.90 ppm; 2.50 A): 1 out of 11 assignments used, quality = 1.00: * HD3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 - HD2 LYS 93 far 5 100 5 - 2.9-12.7 HB2 ARG 145 - HD2 LYS 86 far 3 66 5 - 3.9-21.3 HB2 MET 68 - HD2 LYS 93 far 0 99 0 - 6.6-12.8 HG LEU 97 - HD2 LYS 93 far 0 85 0 - 6.7-12.0 HG13 ILE 136 - HD2 LYS 86 far 0 66 0 - 6.9-12.4 HB2 LEU 95 - HD2 LYS 93 far 0 100 0 - 7.0-11.1 HG2 ARG 140 - HD2 LYS 86 far 0 62 0 - 7.4-15.1 HG2 ARG 89 - HD2 LYS 86 far 0 67 0 - 7.6-12.5 HB VAL 71 - HD2 LYS 93 far 0 100 0 - 7.9-15.3 HB3 LEU 26 - HD2 LYS 93 far 0 87 0 - 9.6-18.6 Violated in 0 structures by 0.00 A. Peak 3075 from aliabs.peaks (2.95, 1.71, 28.90 ppm; 3.27 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 85 - HD2 LYS 86 far 0 65 0 - 6.2-9.3 HE2 LYS 85 - HD2 LYS 86 far 0 67 0 - 7.0-9.7 HB2 PHE 106 - HD2 LYS 86 far 0 66 0 - 7.5-10.2 HB2 ASP 30 - HD2 LYS 93 far 0 78 0 - 7.6-17.7 HA VAL 71 - HD2 LYS 93 far 0 57 0 - 9.6-17.5 HB3 HIS 14 - HD2 LYS 93 far 0 63 0 - 9.7-25.1 Violated in 0 structures by 0.00 A. Peak 3076 from aliabs.peaks (2.94, 1.71, 28.90 ppm; 3.25 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 85 - HD2 LYS 86 far 0 66 0 - 6.2-9.3 HE2 LYS 85 - HD2 LYS 86 far 0 63 0 - 7.0-9.7 HB2 PHE 106 - HD2 LYS 86 far 0 60 0 - 7.5-10.2 HE2 LYS 61 - HD2 LYS 93 far 0 73 0 - 8.4-23.8 HE3 LYS 61 - HD2 LYS 93 far 0 63 0 - 9.6-23.3 HB3 HIS 14 - HD2 LYS 93 far 0 87 0 - 9.7-25.1 Violated in 0 structures by 0.00 A. Peak 3079 from aliabs.peaks (4.22, 1.66, 28.90 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 93 + HD3 LYS 93 OK 100 100 100 100 1.9-4.8 3017=71, 3046/3052=69...(43) HA PHE 45 + HD2 LYS 48 OK 93 100 100 93 1.8-3.7 11215=36, 8186/3.0=35...(12) HA PHE 45 + HD3 LYS 48 OK 84 95 95 93 1.7-5.3 10830=36, 8186/3.0=35...(12) HB THR 92 - HD3 LYS 93 poor 16 63 25 - 4.4-8.6 HA ALA 134 - HG13 ILE 136 far 0 90 0 - 5.7-8.3 HA PHE 43 - HD2 LYS 48 far 0 71 0 - 7.4-10.3 HA PHE 43 - HD3 LYS 48 far 0 63 0 - 7.5-10.9 HA ILE 101 - HD3 LYS 93 far 0 97 0 - 8.2-17.9 Violated in 0 structures by 0.00 A. Peak 3080 from aliabs.peaks (1.84, 1.66, 28.90 ppm; 3.58 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-4.2 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 68 68 100 100 2.9-3.6 3.6=98, 2.9/1178=37...(61) HB2 LYS 48 + HD3 LYS 48 OK 61 61 100 100 2.3-4.0 3.6=98, 2.9/1178=36...(60) HB3 MET 68 - HD3 LYS 93 far 8 83 10 - 4.3-11.4 HB2 LYS 24 - HD3 LYS 93 far 0 65 0 - 5.8-22.4 HB3 LYS 76 - HD3 LYS 93 far 0 90 0 - 6.7-15.8 HB VAL 80 - HG13 ILE 136 far 0 85 0 - 6.9-10.0 HB2 MET 11 - HD3 LYS 93 far 0 68 0 - 7.6-24.2 HB3 GLU 28 - HD3 LYS 93 far 0 92 0 - 7.7-20.0 HB2 ARG 144 - HG13 ILE 136 far 0 53 0 - 8.4-15.8 HG LEU 69 - HD3 LYS 93 far 0 89 0 - 8.9-15.5 HG LEU 69 - HG13 ILE 136 far 0 80 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 3081 from aliabs.peaks (1.89, 1.66, 28.90 ppm; 3.61 A): 5 out of 16 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.0-4.0 3.4=100 HB3 LYS 48 + HD2 LYS 48 OK 90 90 100 100 2.0-3.8 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 83 83 100 100 2.1-3.6 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 78 78 100 100 2.9-3.6 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 71 71 100 100 2.3-4.0 3.6=100 QE MET 68 - HD3 LYS 93 far 11 73 15 - 4.2-10.5 HB3 ARG 89 - HD3 LYS 93 far 10 98 10 - 2.6-11.1 HB2 MET 59 - HD3 LYS 93 far 0 81 0 - 5.3-14.8 HB3 LYS 24 - HD3 LYS 93 far 0 99 0 - 5.3-21.3 HB ILE 101 - HD3 LYS 93 far 0 95 0 - 6.7-17.9 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 7.2-8.3 HB2 GLN 62 - HD3 LYS 93 far 0 99 0 - 7.2-14.8 HB3 LEU 69 - HD3 LYS 93 far 0 93 0 - 8.2-14.0 HB2 ARG 144 - HG13 ILE 136 far 0 77 0 - 8.4-15.8 HB3 GLN 111 - HG13 ILE 136 far 0 93 0 - 8.6-12.5 HB3 LEU 69 - HG13 ILE 136 far 0 85 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3082 from aliabs.peaks (1.54, 1.66, 28.90 ppm; 3.40 A): 3 out of 13 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 135 + HG13 ILE 136 OK 81 95 85 100 3.1-5.2 10964/1.8=72...(17) HG2 ARG 109 + HG13 ILE 136 OK 37 70 55 96 3.7-8.5 ~9669=25, ~9668=24...(25) HG2 ARG 145 - HG13 ILE 136 far 3 60 5 - 4.1-18.6 HG3 ARG 145 - HG13 ILE 136 far 0 60 0 - 5.5-18.7 HB3 LEU 79 - HG13 ILE 136 far 0 91 0 - 5.7-10.1 HG3 LYS 76 - HD3 LYS 93 far 0 99 0 - 6.2-13.5 HB2 LEU 29 - HD3 LYS 93 far 0 99 0 - 6.5-14.3 HD2 LYS 76 - HD3 LYS 93 far 0 100 0 - 7.7-15.2 HB2 GLU 122 - HD3 LYS 48 far 0 90 0 - 8.5-14.7 HB2 GLU 122 - HD2 LYS 48 far 0 96 0 - 9.5-13.3 HG3 LYS 85 - HG13 ILE 136 far 0 89 0 - 9.7-13.7 HG3 PRO 57 - HD3 LYS 93 far 0 81 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 3083 from aliabs.peaks (1.41, 1.66, 28.90 ppm; 3.22 A): 3 out of 13 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 63 63 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 56 56 100 100 2.2-3.0 3.0=100 HB2 ARG 109 - HG13 ILE 136 poor 17 63 40 69 1.9-7.7 11043/11042=27...(13) HD2 LYS 114 - HG13 ILE 136 far 5 90 5 - 4.3-11.2 HG2 ARG 49 - HD2 LYS 48 far 4 87 5 - 4.2-6.4 HG2 ARG 49 - HD3 LYS 48 far 0 79 0 - 4.8-6.8 HG12 ILE 91 - HD3 LYS 93 far 0 71 0 - 6.0-11.1 HB VAL 82 - HG13 ILE 136 far 0 68 0 - 7.3-10.7 HG2 ARG 49 - HG13 ILE 136 far 0 79 0 - 8.8-16.9 HG LEU 116 - HG13 ILE 136 far 0 89 0 - 9.1-11.6 HG2 LYS 86 - HG13 ILE 136 far 0 65 0 - 9.7-14.7 HB VAL 82 - HD3 LYS 93 far 0 76 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 3084 from aliabs.peaks (1.71, 1.66, 28.90 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 - HD3 LYS 93 far 4 87 5 - 2.4-12.0 HB3 ARG 109 - HG13 ILE 136 far 4 84 5 - 2.0-9.0 HB3 LEU 95 - HD3 LYS 93 far 0 100 0 - 5.2-10.0 HG LEU 97 - HD3 LYS 93 far 0 76 0 - 6.5-12.2 HD2 LYS 86 - HG13 ILE 136 far 0 93 0 - 6.9-12.4 HB3 ARG 144 - HG13 ILE 136 far 0 68 0 - 7.6-14.7 HB3 LEU 95 - HG13 ILE 136 far 0 94 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 3085 from aliabs.peaks (1.66, 1.66, 28.90 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 93 + HD3 LYS 93 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 100 100 - 100 HG13 ILE 136 + HG13 ILE 136 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 93 93 - 100 Peak 3086 from aliabs.peaks (2.95, 1.66, 28.90 ppm; 3.44 A): 6 out of 18 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.6-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 ASP 30 - HD3 LYS 93 far 0 78 0 - 6.4-17.3 HB2 TYR 119 - HD3 LYS 48 far 0 87 0 - 6.6-14.0 HB2 TYR 119 - HD2 LYS 48 far 0 94 0 - 7.2-15.6 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 8.0-13.9 HB2 TYR 115 - HG13 ILE 136 far 0 95 0 - 9.1-13.8 HA VAL 71 - HD3 LYS 93 far 0 57 0 - 9.2-16.2 HB3 PHE 67 - HD3 LYS 93 far 0 100 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 96 0 - 9.5-14.1 HB3 HIS 14 - HD3 LYS 93 far 0 63 0 - 9.5-23.4 HB2 HIS 14 - HD3 LYS 93 far 0 73 0 - 9.6-24.1 HB2 TYR 119 - HG13 ILE 136 far 0 87 0 - 9.7-15.2 HB2 TYR 115 - HD2 LYS 48 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3087 from aliabs.peaks (2.94, 1.66, 28.90 ppm; 3.34 A): 6 out of 17 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 93 93 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 90 90 100 100 2.6-3.0 3.0=100 HB2 TYR 119 - HD3 LYS 48 far 0 95 0 - 6.6-14.0 HB2 TYR 119 - HD2 LYS 48 far 0 100 0 - 7.2-15.6 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 8.0-13.9 HE2 LYS 61 - HD3 LYS 93 far 0 73 0 - 8.6-22.1 HB2 TYR 115 - HG13 ILE 136 far 0 89 0 - 9.1-13.8 HB3 PHE 67 - HD3 LYS 93 far 0 96 0 - 9.2-17.2 HB2 TYR 115 - HD3 LYS 48 far 0 90 0 - 9.5-14.1 HB3 HIS 14 - HD3 LYS 93 far 0 87 0 - 9.5-23.4 HB2 TYR 119 - HG13 ILE 136 far 0 95 0 - 9.7-15.2 HB2 TYR 115 - HD2 LYS 48 far 0 96 0 - 9.8-14.0 HE3 LYS 61 - HD3 LYS 93 far 0 63 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 3090 from aliabs.peaks (4.22, 2.95, 41.80 ppm; 4.78 A): 6 out of 13 assignments used, quality = 1.00: * HA LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.1-5.8 3016/3.0=80, 3057/3.8=79...(33) HA LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.8-6.0 2573/3.5=83, 2616/3.5=78...(43) HA PHE 45 + HE2 LYS 48 OK 97 100 100 97 2.0-4.9 8186/3.6=55...(8) HA PHE 45 + HE3 LYS 48 OK 96 99 100 97 1.8-4.7 8186/3.6=55...(8) HA LYS 85 + HE3 LYS 85 OK 96 96 100 100 2.1-5.2 2573/3.5=83, 2616/3.5=78...(43) HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 1.8-5.8 3016/3.0=80, 3057/3.8=79...(33) HB THR 92 - HE3 LYS 93 poor 13 52 25 - 2.4-8.6 HB THR 92 - HE2 LYS 93 far 6 63 10 - 3.5-9.8 HA PHE 43 - HE3 LYS 48 far 0 70 0 - 7.2-10.1 HA ILE 101 - HE2 LYS 93 far 0 97 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 87 0 - 7.8-18.7 HA PHE 43 - HE2 LYS 48 far 0 71 0 - 8.0-10.7 HA PHE 67 - HE3 LYS 93 far 0 71 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 3091 from aliabs.peaks (1.84, 2.95, 41.80 ppm; 4.89 A): 10 out of 25 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 3.6-4.8 3069/3.0=95, 5.1=86...(60) HB2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.9-5.2 3069/3.0=95, 5.1=86...(60) HB3 LYS 85 + HE2 LYS 85 OK 76 76 100 100 2.7-4.7 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 72 72 100 100 2.0-4.7 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 100 2.4-5.1 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 67 67 100 100 3.1-5.3 4.9=100 HB2 LYS 24 + HE3 LYS 93 OK 35 55 65 98 4.2-24.4 3.0/11335=67...(17) HB2 LYS 24 + HE2 LYS 93 OK 29 65 45 100 4.8-24.6 ~11335=65, ~10891=63...(21) HB3 LYS 76 + HE2 LYS 85 OK 29 90 40 81 3.7-9.2 2618/3.5=12, ~2257=12...(19) HB3 LYS 76 + HE3 LYS 85 OK 24 86 35 80 3.8-10.6 2618/3.5=12, ~2257=12...(18) HB3 MET 68 - HE2 LYS 93 poor 8 83 40 25 4.5-11.3 ~8447=10, ~8447=5...(6) HB3 MET 68 - HE3 LYS 93 poor 7 71 45 23 3.9-10.5 2.9/8447=13, 9054/1217=3...(6) HB3 GLU 28 - HE3 LYS 93 far 4 80 5 - 5.9-18.0 HB2 MET 11 - HE2 LYS 93 far 3 68 5 - 5.3-25.5 HB2 MET 11 - HE3 LYS 93 far 0 57 0 - 6.9-25.7 HB3 GLU 28 - HE2 LYS 93 far 0 92 0 - 7.1-18.5 HB VAL 80 - HE3 LYS 85 far 0 89 0 - 7.8-11.9 HB3 LYS 76 - HE3 LYS 93 far 0 78 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 56 0 - 8.3-29.1 HB VAL 80 - HE2 LYS 85 far 0 93 0 - 8.5-12.3 HG LEU 69 - HE3 LYS 93 far 0 77 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 87 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 90 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 60 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 83 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3092 from aliabs.peaks (1.89, 2.95, 41.80 ppm; 5.02 A): 10 out of 28 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-4.9 5.1=94, 3070/3.0=93...(61) HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.3-4.8 5.1=94, 3070/3.0=93...(62) HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 2.3-4.4 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.2-4.4 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.4-5.1 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 3.1-5.3 4.9=100 HB3 LYS 24 + HE2 LYS 93 OK 74 99 75 100 4.4-23.5 ~11335=67, ~10891=66...(20) HB3 LYS 85 + HE2 LYS 85 OK 71 71 100 100 2.7-4.7 4.8=100 HB3 LYS 24 + HE3 LYS 93 OK 71 89 80 99 3.6-23.3 3.0/11335=69...(15) HB3 LYS 85 + HE3 LYS 85 OK 67 67 100 100 2.0-4.7 4.8=100 QE MET 68 - HE3 LYS 93 poor 16 62 55 46 2.8-10.3 3.3/8447=13...(12) HB2 GLN 62 - HE3 LYS 93 far 14 90 15 - 5.9-16.6 QE MET 68 - HE2 LYS 93 poor 12 73 50 32 2.9-10.7 ~8447=10, ~8447=6...(10) HB2 MET 59 - HE3 LYS 93 far 10 69 15 - 5.3-14.2 HB3 ARG 89 - HE2 LYS 93 far 10 98 10 - 4.2-12.9 HB3 ARG 89 - HE3 LYS 93 far 9 88 10 - 4.5-12.6 HB2 GLN 62 - HE2 LYS 93 far 5 99 5 - 6.5-16.0 HB2 MET 59 - HE2 LYS 93 far 0 81 0 - 6.7-15.7 HB ILE 101 - HE3 LYS 93 far 0 83 0 - 6.8-18.4 HB ILE 101 - HE2 LYS 93 far 0 95 0 - 7.1-19.6 HB3 ARG 89 - HE2 LYS 85 far 0 98 0 - 8.0-13.8 HB3 LEU 69 - HE3 LYS 93 far 0 82 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 81 0 - 8.3-29.1 HB3 LEU 126 - HE2 LYS 85 far 0 57 0 - 9.2-14.9 HB3 LEU 69 - HE2 LYS 93 far 0 93 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 85 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 54 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3093 from aliabs.peaks (1.54, 2.95, 41.80 ppm; 3.67 A): 6 out of 26 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.4-4.1 3.8=91, 3052/3.0=72...(39) HG3 LYS 85 + HE2 LYS 85 OK 96 96 100 100 2.7-4.1 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 93 93 100 100 2.5-3.7 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.1-3.9 3.8=91, 3052/3.0=72...(39) HD2 LYS 85 + HE2 LYS 85 OK 68 68 100 100 2.2-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.4-3.0 2.9=100 HB2 LEU 29 - HE2 LYS 93 far 5 99 5 - 4.4-16.7 HG3 LYS 76 - HE3 LYS 85 far 5 96 5 - 4.6-10.1 HB2 LEU 29 - HE3 LYS 93 far 5 90 5 - 4.0-16.0 HD2 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 0 99 0 - 5.9-9.3 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 91 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 89 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 100 0 - 8.5-15.9 HG2 ARG 145 - HE3 LYS 85 far 0 64 0 - 8.5-29.1 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 99 0 - 8.7-15.2 HG3 ARG 145 - HE2 LYS 85 far 0 68 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 64 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 68 0 - 9.6-29.4 HG3 PRO 57 - HE3 LYS 93 far 0 69 0 - 9.7-17.0 HB2 LEU 126 - HE2 LYS 85 far 0 63 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 3094 from aliabs.peaks (1.41, 2.95, 41.80 ppm; 4.25 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.0-3.9 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.0-3.6 3.8=100 HG2 LYS 48 + HE2 LYS 48 OK 63 63 100 100 2.5-3.9 3.6=100 HG2 LYS 48 + HE3 LYS 48 OK 62 62 100 100 2.5-4.0 3.6=100 HG2 LYS 86 - HE3 LYS 85 poor 14 69 20 - 5.2-9.0 HG2 ARG 49 - HE2 LYS 48 far 9 87 10 - 4.9-8.3 HG2 ARG 49 - HE3 LYS 48 far 9 86 10 - 5.3-8.0 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 5.9-9.6 HB VAL 82 - HE3 LYS 85 far 0 72 0 - 6.5-9.2 HG12 ILE 91 - HE3 LYS 93 far 0 60 0 - 6.7-12.0 HB VAL 82 - HE2 LYS 85 far 0 76 0 - 6.9-9.6 HG12 ILE 91 - HE3 LYS 85 far 0 67 0 - 7.1-11.8 HG12 ILE 91 - HE2 LYS 85 far 0 71 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 71 0 - 8.2-12.9 HB2 ARG 35 - HE3 LYS 93 far 0 88 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 3095 from aliabs.peaks (1.71, 2.95, 41.80 ppm; 4.69 A): 6 out of 18 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 96 96 100 100 1.8-4.0 4.8=91, 3.0/2663=41...(53) HB2 LYS 85 + HE3 LYS 85 OK 92 92 100 100 1.9-4.0 4.8=91, 3.0/2663=42...(53) HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB3 GLU 81 + HE3 LYS 85 OK 51 78 65 99 3.8-8.7 ~10042=30, ~10043=29...(32) HB3 GLU 81 + HE2 LYS 85 OK 45 83 55 99 4.5-9.2 ~10042=30, ~10043=29...(32) HB3 LEU 95 - HE3 LYS 93 far 5 91 5 - 5.8-11.3 HG3 ARG 89 - HE2 LYS 93 far 4 87 5 - 5.0-13.4 HG LEU 97 - HE2 LYS 93 far 4 76 5 - 4.6-13.2 HG3 ARG 89 - HE3 LYS 93 far 4 75 5 - 4.5-12.8 HG LEU 97 - HE3 LYS 93 far 3 64 5 - 4.3-11.8 HD2 LYS 86 - HE3 LYS 85 far 0 97 0 - 6.2-9.3 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 7.0-9.7 HG3 ARG 89 - HE2 LYS 85 far 0 87 0 - 8.1-14.7 HB3 ARG 144 - HE3 LYS 85 far 0 72 0 - 9.0-27.9 HG3 ARG 89 - HE3 LYS 85 far 0 83 0 - 9.5-15.5 HG LEU 26 - HE3 LYS 93 far 0 77 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 3096 from aliabs.peaks (1.66, 2.95, 41.80 ppm; 3.35 A): 6 out of 21 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.6-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB2 MET 68 - HE2 LYS 93 far 5 99 5 - 4.8-12.6 HB2 MET 68 - HE3 LYS 93 far 4 89 5 - 4.9-12.0 HG LEU 97 - HE2 LYS 93 far 4 85 5 - 4.6-13.2 HG LEU 97 - HE3 LYS 93 far 4 73 5 - 4.3-11.8 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.1-14.6 HB VAL 71 - HE3 LYS 93 far 0 92 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 92 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 100 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 75 0 - 8.2-20.0 HG LEU 26 - HE3 LYS 93 far 0 60 0 - 9.6-20.9 HB3 LEU 26 - HE2 LYS 93 far 0 87 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 3097 from aliabs.peaks (2.95, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE2 LYS 93 + HE2 LYS 93 OK 100 100 - 100 HE2 LYS 85 + HE2 LYS 85 OK 100 100 - 100 HE2 LYS 48 + HE2 LYS 48 OK 100 100 - 100 HE3 LYS 48 + HE3 LYS 48 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 97 97 - 100 HE3 LYS 93 + HE3 LYS 93 OK 87 87 - 100 Peak 3098 from aliabs.peaks (2.94, 2.95, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 48 + HE3 LYS 48 OK 98 98 - 100 HE2 LYS 85 + HE2 LYS 85 OK 98 98 - 100 HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE2 LYS 93 + HE2 LYS 93 OK 97 97 - 100 HE2 LYS 48 + HE2 LYS 48 OK 96 96 - 100 HE3 LYS 93 + HE3 LYS 93 OK 92 92 - 100 Reference assignment not found: HE3 LYS 93 - HE2 LYS 93 Peak 3101 from aliabs.peaks (4.22, 2.94, 41.80 ppm; 5.23 A): 6 out of 13 assignments used, quality = 1.00: * HA LYS 93 + HE3 LYS 93 OK 100 100 100 100 1.8-5.8 3016/3.0=88, 3057/3.8=88...(33) HA LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.1-5.2 2573/3.5=90, 2616/3.5=87...(43) HA PHE 45 + HE3 LYS 48 OK 95 96 100 99 1.8-4.7 8186/3.6=65...(9) HA LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.1-5.8 3016/3.0=88, 3057/3.8=88...(33) HA LYS 85 + HE2 LYS 85 OK 91 91 100 100 2.8-6.0 2573/3.5=90, 2616/3.5=87...(43) HA PHE 45 + HE2 LYS 48 OK 87 88 100 99 2.0-4.9 8186/3.6=65...(9) HB THR 92 - HE3 LYS 93 poor 19 63 30 - 2.4-8.6 HB THR 92 - HE2 LYS 93 poor 10 52 20 - 3.5-9.8 HA PHE 43 - HE3 LYS 48 far 0 65 0 - 7.2-10.1 HA ILE 101 - HE2 LYS 93 far 0 87 0 - 7.5-19.8 HA ILE 101 - HE3 LYS 93 far 0 97 0 - 7.8-18.7 HA PHE 43 - HE2 LYS 48 far 0 57 0 - 8.0-10.7 HA PHE 67 - HE3 LYS 93 far 0 83 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 3102 from aliabs.peaks (1.84, 2.94, 41.80 ppm; 5.83 A): 10 out of 25 assignments used, quality = 1.00: * HB2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.9-5.2 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 3.6-4.8 5.1=100 HB3 LYS 85 + HE3 LYS 85 OK 74 74 100 100 2.0-4.7 4.8=100 HB3 LYS 85 + HE2 LYS 85 OK 66 66 100 100 2.7-4.7 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 3.1-5.3 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 55 55 100 100 2.4-5.1 4.9=100 HB3 LYS 76 + HE3 LYS 85 OK 51 89 65 89 3.8-10.6 ~2257=16, 10770/8886=15...(18) HB2 LYS 24 + HE3 LYS 93 OK 49 65 75 100 4.2-24.4 3.0/11335=95...(17) HB3 LYS 76 + HE2 LYS 85 OK 43 81 60 89 3.7-9.2 ~2257=16, 10770/8886=15...(19) HB2 LYS 24 + HE2 LYS 93 OK 36 55 65 100 4.8-24.6 ~11335=84, ~10891=82...(21) HB3 MET 68 - HE3 LYS 93 poor 15 83 55 33 3.9-10.5 2.9/8447=18...(7) HB3 MET 68 - HE2 LYS 93 poor 9 71 40 33 4.5-11.3 ~8447=14, ~8447=8...(6) HB3 GLU 28 - HE3 LYS 93 far 9 92 10 - 5.9-18.0 HB3 GLU 28 - HE2 LYS 93 far 4 80 5 - 7.1-18.5 HB2 MET 11 - HE3 LYS 93 far 3 68 5 - 6.9-25.7 HB2 MET 11 - HE2 LYS 93 far 3 57 5 - 5.3-25.5 HB VAL 80 - HE3 LYS 85 far 0 92 0 - 7.8-11.9 HB3 LYS 76 - HE3 LYS 93 far 0 90 0 - 8.3-16.9 HB2 ARG 144 - HE3 LYS 85 far 0 58 0 - 8.3-29.1 HB VAL 80 - HE2 LYS 85 far 0 84 0 - 8.5-12.3 HG LEU 69 - HE3 LYS 93 far 0 89 0 - 8.8-13.8 HB3 LEU 126 - HE2 LYS 85 far 0 77 0 - 9.2-14.9 HB3 LYS 76 - HE2 LYS 93 far 0 78 0 - 9.2-17.4 HB2 ARG 144 - HE2 LYS 85 far 0 52 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 85 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3103 from aliabs.peaks (1.89, 2.94, 41.80 ppm; 5.29 A): 11 out of 28 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.3-4.8 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-4.9 5.1=100 HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.2-4.4 4.9=100 HB3 LYS 24 + HE3 LYS 93 OK 84 99 85 100 3.6-23.3 3.0/11335=92...(15) HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 2.3-4.4 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 3.1-5.3 4.9=100 HB3 LYS 85 + HE3 LYS 85 OK 69 69 100 100 2.0-4.7 4.8=100 HB3 LYS 24 + HE2 LYS 93 OK 67 89 75 100 4.4-23.5 ~11335=73, ~10891=72...(20) HB2 LYS 48 + HE2 LYS 48 OK 64 64 100 100 2.4-5.1 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.7-4.7 4.8=100 QE MET 68 + HE3 LYS 93 OK 24 73 55 59 2.8-10.3 10896/11335=16...(14) HB2 GLN 62 - HE3 LYS 93 far 15 99 15 - 5.9-16.6 HB2 MET 59 - HE3 LYS 93 far 12 81 15 - 5.3-14.2 QE MET 68 - HE2 LYS 93 poor 10 62 50 34 2.9-10.7 ~8447=11, ~8447=6...(10) HB3 ARG 89 - HE3 LYS 93 far 10 98 10 - 4.5-12.6 HB3 ARG 89 - HE2 LYS 93 far 9 88 10 - 4.2-12.9 HB2 GLN 62 - HE2 LYS 93 far 5 90 5 - 6.5-16.0 HB2 MET 59 - HE2 LYS 93 far 3 69 5 - 6.7-15.7 HB ILE 101 - HE3 LYS 93 far 0 95 0 - 6.8-18.4 HB ILE 101 - HE2 LYS 93 far 0 83 0 - 7.1-19.6 HB3 ARG 89 - HE2 LYS 85 far 0 90 0 - 8.0-13.8 HB3 LEU 69 - HE3 LYS 93 far 0 93 0 - 8.3-12.6 HB2 ARG 144 - HE3 LYS 85 far 0 83 0 - 8.3-29.1 HB3 LEU 126 - HE2 LYS 85 far 0 49 0 - 9.2-14.9 HB3 LEU 69 - HE2 LYS 93 far 0 82 0 - 9.3-14.0 HB3 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.6-14.1 HB2 ARG 144 - HE2 LYS 85 far 0 75 0 - 9.7-30.7 HB3 LEU 126 - HE3 LYS 85 far 0 56 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3104 from aliabs.peaks (1.54, 2.94, 41.80 ppm; 3.54 A): 6 out of 26 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.1-3.9 3.8=81, 3052/3.0=69...(39) HG3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.5-3.7 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.4-4.1 3.8=81, 3052/3.0=69...(39) HG3 LYS 85 + HE2 LYS 85 OK 88 88 100 100 2.7-4.1 3.5=100 HD2 LYS 85 + HE3 LYS 85 OK 66 66 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 59 59 100 100 2.2-3.0 2.9=100 HB2 LEU 29 - HE3 LYS 93 far 5 99 5 - 4.0-16.0 HG3 LYS 76 - HE3 LYS 85 far 5 98 5 - 4.6-10.1 HB2 LEU 29 - HE2 LYS 93 far 5 90 5 - 4.4-16.7 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.4-9.8 HG3 LYS 76 - HE2 LYS 85 far 0 92 0 - 5.9-9.3 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 6.2-9.3 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 6.6-10.3 HD2 LYS 76 - HE3 LYS 93 far 0 100 0 - 7.5-15.9 QB ALA 135 - HE2 LYS 85 far 0 94 0 - 7.9-10.8 HG3 LYS 76 - HE3 LYS 93 far 0 99 0 - 8.1-14.6 HB2 GLU 122 - HE3 LYS 48 far 0 92 0 - 8.5-13.8 HD2 LYS 76 - HE2 LYS 93 far 0 91 0 - 8.5-15.9 HG2 ARG 145 - HE3 LYS 85 far 0 66 0 - 8.5-29.1 HB2 GLU 122 - HE2 LYS 48 far 0 83 0 - 8.6-14.5 HG3 LYS 76 - HE2 LYS 93 far 0 89 0 - 8.7-15.2 HG3 ARG 145 - HE2 LYS 85 far 0 59 0 - 9.3-29.7 HG3 ARG 145 - HE3 LYS 85 far 0 66 0 - 9.4-29.4 HG2 ARG 145 - HE2 LYS 85 far 0 59 0 - 9.6-29.4 HG3 PRO 57 - HE3 LYS 93 far 0 81 0 - 9.7-17.0 HB2 LEU 126 - HE2 LYS 85 far 0 54 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 3105 from aliabs.peaks (1.41, 2.94, 41.80 ppm; 4.42 A): 4 out of 15 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.0-3.6 3.8=100 HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.0-3.9 3.8=100 HG2 LYS 48 + HE3 LYS 48 OK 58 58 100 100 2.5-4.0 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 50 50 100 100 2.5-3.9 3.6=100 HG2 LYS 86 - HE3 LYS 85 poor 14 71 20 - 5.2-9.0 HG2 ARG 49 - HE3 LYS 48 far 8 81 10 - 5.3-8.0 HG2 ARG 49 - HE2 LYS 48 far 7 72 10 - 4.9-8.3 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 5.9-9.6 HB VAL 82 - HE3 LYS 85 far 0 74 0 - 6.5-9.2 HG12 ILE 91 - HE3 LYS 93 far 0 71 0 - 6.7-12.0 HB VAL 82 - HE2 LYS 85 far 0 66 0 - 6.9-9.6 HG12 ILE 91 - HE3 LYS 85 far 0 69 0 - 7.1-11.8 HG12 ILE 91 - HE2 LYS 85 far 0 62 0 - 7.3-11.1 HG12 ILE 91 - HE2 LYS 93 far 0 60 0 - 8.2-12.9 HB2 ARG 35 - HE3 LYS 93 far 0 98 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 3106 from aliabs.peaks (1.71, 2.94, 41.80 ppm; 4.78 A): 6 out of 18 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 94 94 100 100 1.9-4.0 4.8=97, 3.0/2663=44...(53) HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 87 87 100 100 1.8-4.0 4.8=97, 3.0/2663=44...(53) HB3 GLU 81 + HE3 LYS 85 OK 56 81 70 100 3.8-8.7 ~10042=32, ~10043=30...(32) HB3 GLU 81 + HE2 LYS 85 OK 47 73 65 100 4.5-9.2 ~10042=32, ~10043=30...(32) HG LEU 97 - HE3 LYS 93 far 8 76 10 - 4.3-11.8 HB3 LEU 95 - HE3 LYS 93 far 5 100 5 - 5.8-11.3 HD2 LYS 86 - HE3 LYS 85 far 5 98 5 - 6.2-9.3 HG3 ARG 89 - HE3 LYS 93 far 4 87 5 - 4.5-12.8 HG3 ARG 89 - HE2 LYS 93 far 4 75 5 - 5.0-13.4 HG LEU 97 - HE2 LYS 93 far 3 64 5 - 4.6-13.2 HB3 LEU 95 - HE2 LYS 93 far 0 91 0 - 6.8-11.3 HD2 LYS 86 - HE2 LYS 85 far 0 92 0 - 7.0-9.7 HG3 ARG 89 - HE2 LYS 85 far 0 77 0 - 8.1-14.7 HB3 ARG 144 - HE3 LYS 85 far 0 74 0 - 9.0-27.9 HG3 ARG 89 - HE3 LYS 85 far 0 85 0 - 9.5-15.5 HG LEU 26 - HE3 LYS 93 far 0 89 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 3107 from aliabs.peaks (1.66, 2.94, 41.80 ppm; 3.87 A): 6 out of 21 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 86 86 100 100 2.6-3.0 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 5 100 5 - 5.1-14.1 HG2 ARG 89 - HE2 LYS 93 far 5 92 5 - 5.1-14.6 HB2 MET 68 - HE2 LYS 93 far 4 89 5 - 4.8-12.6 HG LEU 97 - HE3 LYS 93 far 4 85 5 - 4.3-11.8 HB2 MET 68 - HE3 LYS 93 lone 4 99 25 17 4.9-12.0 2.9/8447=8...(5) HG LEU 97 - HE2 LYS 93 far 4 73 5 - 4.6-13.2 HB VAL 71 - HE3 LYS 93 far 0 100 0 - 5.7-13.9 HB2 LEU 95 - HE3 LYS 93 far 0 100 0 - 6.3-11.9 HG2 ARG 89 - HE2 LYS 85 far 0 94 0 - 6.5-14.2 HB VAL 71 - HE2 LYS 93 far 0 92 0 - 7.2-14.7 HB2 LEU 95 - HE2 LYS 93 far 0 92 0 - 7.4-12.2 HG2 ARG 89 - HE3 LYS 85 far 0 99 0 - 7.9-15.0 HB3 LEU 26 - HE3 LYS 93 far 0 87 0 - 8.2-20.0 HG LEU 26 - HE3 LYS 93 far 0 71 0 - 9.6-20.9 HB3 LEU 26 - HE2 LYS 93 far 0 75 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 3108 from aliabs.peaks (2.95, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HE3 LYS 85 + HE3 LYS 85 OK 98 98 - 100 HE3 LYS 93 + HE3 LYS 93 OK 97 97 - 100 HE3 LYS 48 + HE3 LYS 48 OK 97 97 - 100 HE2 LYS 85 + HE2 LYS 85 OK 94 94 - 100 HE2 LYS 93 + HE2 LYS 93 OK 92 92 - 100 HE2 LYS 48 + HE2 LYS 48 OK 89 89 - 100 Reference assignment not found: HE2 LYS 93 - HE3 LYS 93 Peak 3109 from aliabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HE3 LYS 93 + HE3 LYS 93 OK 100 100 - 100 HE3 LYS 85 + HE3 LYS 85 OK 99 99 - 100 HE3 LYS 48 + HE3 LYS 48 OK 95 95 - 100 HE2 LYS 85 + HE2 LYS 85 OK 90 90 - 100 HE2 LYS 93 + HE2 LYS 93 OK 87 87 - 100 HE2 LYS 48 + HE2 LYS 48 OK 83 83 - 100 Peak 3112 from aliabs.peaks (3.65, 3.65, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 3113 from aliabs.peaks (3.96, 3.65, 46.49 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 29 - HA2 GLY 94 far 14 96 15 - 4.5-12.1 Violated in 0 structures by 0.00 A. Peak 3116 from aliabs.peaks (3.65, 3.96, 46.49 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 92 - HA3 GLY 94 far 5 96 5 - 5.0-7.0 HD3 PRO 12 - HA3 GLY 94 far 0 96 0 - 6.7-23.8 Violated in 0 structures by 0.00 A. Peak 3117 from aliabs.peaks (3.96, 3.96, 46.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 3120 from aliabs.peaks (4.28, 4.28, 54.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 95 + HA LEU 95 OK 100 100 - 100 HA ALA 135 + HA ALA 135 OK 68 68 - 100 Peak 3121 from aliabs.peaks (1.67, 4.28, 54.31 ppm; 3.70 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 MET 68 + HA LEU 95 OK 78 99 85 93 2.0-7.4 2.9/10942=42...(24) HB VAL 71 - HA LEU 95 far 15 100 15 - 4.6-10.4 HG13 ILE 136 - HA ALA 135 far 8 77 10 - 4.9-7.2 HB3 LEU 26 - HA LEU 95 far 4 85 5 - 3.6-11.6 HG LEU 26 - HA LEU 95 far 4 73 5 - 4.7-11.8 HB2 ARG 145 - HA ALA 135 far 0 77 0 - 6.2-19.0 HG LEU 97 - HA LEU 95 far 0 87 0 - 6.4-10.4 HD3 LYS 93 - HA LEU 95 far 0 100 0 - 6.5-9.8 HG2 ARG 140 - HA ALA 135 far 0 71 0 - 7.3-8.7 HG3 ARG 141 - HA ALA 135 far 0 62 0 - 8.3-12.4 HB2 PRO 57 - HA LEU 95 far 0 99 0 - 8.3-15.4 HB2 LYS 114 - HA LEU 95 far 0 92 0 - 8.4-20.5 HG2 ARG 124 - HA LEU 95 far 0 97 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 3122 from aliabs.peaks (1.70, 4.28, 54.31 ppm; 3.68 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 26 - HA LEU 95 far 5 95 5 - 4.7-11.8 HG LEU 97 - HA LEU 95 far 0 85 0 - 6.4-10.4 HD2 LYS 93 - HA LEU 95 far 0 100 0 - 6.6-10.4 HB3 ARG 144 - HA ALA 135 far 0 43 0 - 6.9-16.3 HD2 LYS 86 - HA ALA 135 far 0 77 0 - 7.6-9.3 HG3 ARG 141 - HA ALA 135 far 0 57 0 - 8.3-12.4 HB3 ARG 109 - HA ALA 135 far 0 59 0 - 8.5-10.9 HB3 GLU 81 - HA ALA 135 far 0 49 0 - 8.6-12.0 HB3 ARG 109 - HA LEU 95 far 0 85 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3123 from aliabs.peaks (1.76, 4.28, 54.31 ppm; 3.67 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-4.2 2.1/3152=65, 4.3=64...(20) HB ILE 83 + HA ALA 135 OK 38 70 55 100 4.4-6.4 9643/2.1=73...(24) HG LEU 72 - HA LEU 95 poor 17 71 30 78 1.8-8.7 2.1/3124=18, ~7119=12...(17) HG LEU 66 - HA LEU 95 far 0 100 0 - 5.7-14.2 HB3 MET 59 - HA LEU 95 far 0 85 0 - 5.7-11.2 HB2 PRO 12 - HA LEU 95 far 0 100 0 - 5.9-22.9 HB3 ARG 144 - HA ALA 135 far 0 39 0 - 6.9-16.3 HG3 ARG 140 - HA ALA 135 far 0 59 0 - 7.3-8.6 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 7.5-14.4 HB2 GLU 81 - HA ALA 135 far 0 57 0 - 8.8-12.0 HG LEU 39 - HA LEU 95 far 0 93 0 - 9.6-15.0 Violated in 8 structures by 0.05 A. Peak 3124 from aliabs.peaks (0.80, 4.28, 54.31 ppm; 2.97 A): 3 out of 13 assignments used, quality = 1.00: * QD2 LEU 95 + HA LEU 95 OK 99 100 100 99 1.6-3.7 3152=73, 3154/3.0=47...(22) QG1 VAL 80 + HA ALA 135 OK 57 72 85 94 3.3-5.0 9627/2.1=56, 9630/2.8=18...(16) QD2 LEU 72 + HA LEU 95 OK 42 99 55 77 2.3-7.9 7119/3.0=15, 3152=12...(22) QD1 LEU 72 - HA LEU 95 poor 16 65 25 - 3.2-7.7 QD1 ILE 136 - HA ALA 135 far 6 55 10 - 4.0-6.5 QG2 VAL 73 - HA LEU 95 far 0 73 0 - 4.6-10.1 QD1 LEU 79 - HA ALA 135 far 0 77 0 - 6.7-9.0 QG2 THR 74 - HA LEU 95 far 0 100 0 - 6.9-14.6 QD1 LEU 79 - HA LEU 95 far 0 100 0 - 7.7-14.3 HG LEU 42 - HA LEU 95 far 0 60 0 - 8.9-19.0 QD2 LEU 126 - HA LEU 95 far 0 97 0 - 9.6-16.0 QG2 VAL 73 - HA ALA 135 far 0 49 0 - 9.7-11.4 QD1 ILE 136 - HA LEU 95 far 0 81 0 - 9.9-17.2 Violated in 5 structures by 0.04 A. Peak 3125 from aliabs.peaks (0.83, 4.28, 54.31 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 95 + HA LEU 95 OK 100 100 100 100 3.2-4.1 4.0=59, 2.1/3152=58...(25) QG1 VAL 80 + HA ALA 135 OK 47 51 95 96 3.3-5.0 9627/2.1=50...(16) QD2 LEU 97 - HA LEU 95 far 0 81 0 - 5.7-8.6 QG2 THR 74 - HA LEU 95 far 0 57 0 - 6.9-14.6 HG LEU 42 - HA LEU 95 far 0 100 0 - 8.9-19.0 QD2 LEU 126 - HA LEU 95 far 0 76 0 - 9.6-16.0 Violated in 16 structures by 0.17 A. Peak 3128 from aliabs.peaks (4.28, 1.67, 42.25 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.9 3.0=100 HB THR 92 + HB2 LEU 95 OK 48 73 65 100 4.8-7.2 ~9067=43, ~9067=41...(41) HA LEU 95 - HB3 LEU 26 far 3 51 5 - 3.6-11.6 HA ARG 89 - HB2 LEU 95 far 0 63 0 - 7.8-11.0 HB THR 99 - HB2 LEU 95 far 0 99 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 3129 from aliabs.peaks (1.67, 1.67, 42.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 95 + HB2 LEU 95 OK 100 100 - 100 HB3 LEU 26 + HB3 LEU 26 OK 37 37 - 100 Peak 3130 from aliabs.peaks (1.70, 1.67, 42.25 ppm; 3.63 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LEU 95 + HB2 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 26 + HB3 LEU 26 OK 44 44 100 100 2.2-2.9 3.0=100 HG LEU 97 - HB2 LEU 95 far 4 85 5 - 4.7-10.4 HB3 LEU 95 - HB3 LEU 26 far 3 51 5 - 4.3-13.2 HD2 LYS 36 - HB3 LEU 26 far 1 24 5 - 4.0-11.7 HG LEU 26 - HB2 LEU 95 far 0 95 0 - 6.3-12.9 HD2 LYS 93 - HB2 LEU 95 far 0 100 0 - 7.0-11.1 HB3 ARG 109 - HB2 LEU 95 far 0 85 0 - 7.5-17.3 HB ILE 58 - HB2 LEU 95 far 0 60 0 - 9.0-16.7 HG3 ARG 89 - HB2 LEU 95 far 0 78 0 - 9.2-14.0 HD2 LYS 93 - HB3 LEU 26 far 0 50 0 - 9.6-18.6 HB3 GLU 81 - HB2 LEU 95 far 0 73 0 - 9.6-19.6 Violated in 0 structures by 0.00 A. Peak 3131 from aliabs.peaks (1.76, 1.67, 42.25 ppm; 4.22 A): 4 out of 16 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 26 OK 40 48 85 99 2.8-11.0 603/1.8=31, 2.9/278=22...(48) HG LEU 39 + HB3 LEU 26 OK 35 43 80 100 2.1-8.2 ~10915=40, ~10574=39...(34) HG LEU 72 + HB2 LEU 95 OK 31 71 45 96 2.6-8.8 2.1/3132=27, ~3140=18...(42) HB3 MET 59 - HB2 LEU 95 poor 17 85 20 - 3.1-11.5 HG LEU 66 - HB3 LEU 26 poor 13 51 25 - 3.5-8.4 HD2 LYS 36 - HB3 LEU 26 far 1 27 5 - 4.0-11.7 HG LEU 66 - HB2 LEU 95 far 0 100 0 - 6.6-12.6 HG LEU 95 - HB3 LEU 26 far 0 51 0 - 6.8-13.9 HB2 PRO 12 - HB2 LEU 95 far 0 100 0 - 7.3-23.4 HB2 PRO 12 - HB3 LEU 26 far 0 51 0 - 7.7-22.1 HG LEU 72 - HB3 LEU 26 far 0 30 0 - 8.1-15.0 HB3 ARG 55 - HB3 LEU 26 far 0 31 0 - 8.5-15.6 HB3 MET 59 - HB3 LEU 26 far 0 37 0 - 8.5-14.2 HB ILE 58 - HB2 LEU 95 far 0 65 0 - 9.0-16.7 HB3 ARG 35 - HB2 LEU 95 far 0 98 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 3132 from aliabs.peaks (0.80, 1.67, 42.25 ppm; 4.35 A): 3 out of 15 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 72 + HB2 LEU 95 OK 88 99 90 98 1.9-8.1 3148/3.0=29, 3140/1.8=28...(53) QD1 LEU 72 + HB2 LEU 95 OK 32 65 50 98 3.4-8.1 ~3140=19, ~3140=18...(54) QG2 VAL 73 - HB2 LEU 95 poor 9 73 35 33 2.7-9.9 8595/9893=18...(7) QD2 LEU 95 - HB3 LEU 26 far 8 51 15 - 4.0-10.3 QD2 LEU 72 - HB3 LEU 26 far 2 50 5 - 5.2-11.6 QD1 LEU 72 - HB3 LEU 26 far 0 27 0 - 5.9-12.5 QG2 THR 74 - HB2 LEU 95 far 0 100 0 - 6.1-14.6 QD1 LEU 79 - HB2 LEU 95 far 0 100 0 - 6.3-13.2 QG2 VAL 73 - HB3 LEU 26 far 0 31 0 - 8.3-12.8 QG2 THR 74 - HB3 LEU 26 far 0 51 0 - 8.4-15.3 HG LEU 42 - HB3 LEU 26 far 0 24 0 - 8.5-14.4 QD2 LEU 126 - HB2 LEU 95 far 0 97 0 - 8.7-15.4 QD1 ILE 136 - HB2 LEU 95 far 0 81 0 - 8.8-16.3 QD2 LEU 126 - HB3 LEU 26 far 0 47 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 3133 from aliabs.peaks (0.83, 1.67, 42.25 ppm; 4.23 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 97 - HB2 LEU 95 poor 20 81 25 99 5.1-8.3 10137/3.9=21...(46) QD1 LEU 95 - HB3 LEU 26 far 0 51 0 - 6.1-12.6 QG2 THR 74 - HB2 LEU 95 far 0 57 0 - 6.1-14.6 QG2 THR 74 - HB3 LEU 26 far 0 23 0 - 8.4-15.3 HG LEU 42 - HB3 LEU 26 far 0 50 0 - 8.5-14.4 QD2 LEU 126 - HB2 LEU 95 far 0 76 0 - 8.7-15.4 QD2 LEU 126 - HB3 LEU 26 far 0 32 0 - 9.4-17.4 QD2 LEU 97 - HB3 LEU 26 far 0 35 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 3136 from aliabs.peaks (4.28, 1.70, 42.25 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 92 + HB3 LEU 95 OK 55 73 75 100 3.5-7.4 3.0/9016=52, ~9067=48...(39) HB THR 99 - HB3 LEU 95 far 5 99 5 - 6.5-12.4 HA ARG 89 - HB3 LEU 95 far 0 63 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 3137 from aliabs.peaks (1.67, 1.70, 42.25 ppm; 3.76 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 68 + HB3 LEU 95 OK 54 99 55 99 1.6-8.7 8430/3154=31...(45) HG LEU 97 + HB3 LEU 95 OK 29 87 35 95 3.6-10.7 10140/7117=25...(35) HB VAL 71 - HB3 LEU 95 far 10 100 10 - 4.6-11.4 HD3 LYS 93 - HB3 LEU 95 far 5 100 5 - 5.2-10.0 HB3 LEU 26 - HB3 LEU 95 far 4 85 5 - 4.3-13.2 HG LEU 26 - HB3 LEU 95 far 4 73 5 - 4.6-13.4 HB2 PRO 57 - HB3 LEU 95 far 0 99 0 - 7.8-13.9 HB2 LYS 114 - HB3 LEU 95 far 0 92 0 - 8.2-18.7 HG2 ARG 124 - HB3 LEU 95 far 0 97 0 - 9.1-17.8 HG13 ILE 136 - HB3 LEU 95 far 0 100 0 - 9.2-18.9 HG2 ARG 89 - HB3 LEU 95 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3138 from aliabs.peaks (1.70, 1.70, 42.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 95 + HB3 LEU 95 OK 100 100 - 100 Peak 3139 from aliabs.peaks (1.76, 1.70, 42.25 ppm; 4.69 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 72 + HB3 LEU 95 OK 24 71 35 98 2.6-9.2 2.1/3140=30, ~3132=23...(39) HB3 MET 59 - HB3 LEU 95 poor 17 85 40 50 3.9-10.3 ~9072=14, ~9072=13...(13) HG LEU 66 - HB3 LEU 95 far 0 100 0 - 6.3-12.9 HB2 PRO 12 - HB3 LEU 95 far 0 100 0 - 7.0-22.4 HB3 ARG 35 - HB3 LEU 95 far 0 98 0 - 8.3-16.3 HG LEU 39 - HB3 LEU 95 far 0 93 0 - 9.2-14.2 HB ILE 58 - HB3 LEU 95 far 0 65 0 - 9.5-16.6 Violated in 0 structures by 0.00 A. Peak 3140 from aliabs.peaks (0.80, 1.70, 42.25 ppm; 4.43 A): 3 out of 9 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 95 OK 78 99 80 98 1.8-9.0 3132/1.8=31, 3148/3.0=30...(44) QD1 LEU 72 + HB3 LEU 95 OK 29 65 45 98 3.0-8.4 ~3132=21, ~3132=19...(48) QG2 VAL 73 - HB3 LEU 95 lone 2 73 30 10 3.6-9.9 3164/3.1=4, 3132/1.8=3 QD1 LEU 79 - HB3 LEU 95 far 0 100 0 - 6.0-13.8 QG2 THR 74 - HB3 LEU 95 far 0 100 0 - 7.4-13.8 QD1 ILE 136 - HB3 LEU 95 far 0 81 0 - 8.4-16.1 QD2 LEU 126 - HB3 LEU 95 far 0 97 0 - 9.3-16.6 HG LEU 42 - HB3 LEU 95 far 0 60 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3141 from aliabs.peaks (0.83, 1.70, 42.25 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 95 + HB3 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 97 + HB3 LEU 95 OK 40 81 50 99 3.7-9.1 10137/7117=25...(42) QG2 THR 74 - HB3 LEU 95 far 0 57 0 - 7.4-13.8 QD2 LEU 126 - HB3 LEU 95 far 0 76 0 - 9.3-16.6 HG LEU 42 - HB3 LEU 95 far 0 100 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3144 from aliabs.peaks (4.28, 1.76, 26.21 ppm; 5.13 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 95 + HG LEU 95 OK 100 100 100 100 2.9-4.2 4.3=100 HB THR 92 + HG LEU 95 OK 70 73 95 100 3.2-6.8 ~9067=62, ~9067=59...(30) HB THR 99 - HG LEU 95 far 5 99 5 - 6.5-11.0 HA LEU 95 - HG LEU 66 far 5 97 5 - 5.7-14.2 HA ARG 89 - HG LEU 95 far 3 63 5 - 6.3-9.6 HA LEU 95 - HG LEU 39 far 0 68 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 3145 from aliabs.peaks (1.67, 1.76, 26.21 ppm; 4.10 A): 6 out of 24 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 68 + HG LEU 95 OK 79 99 80 99 2.6-8.6 8430/2.1=42, ~9076=26...(40) HG LEU 26 + HG LEU 66 OK 51 68 75 100 2.2-6.8 2.1/11466=67, ~10961=38...(26) HG LEU 97 + HG LEU 95 OK 41 87 50 95 3.9-9.5 10140/3143=28...(29) HB3 LEU 26 + HG LEU 39 OK 36 51 70 100 2.1-8.2 10905/2.1=38, ~10915=37...(32) HG LEU 26 + HG LEU 39 OK 34 43 80 100 1.8-7.0 8113/2.1=54, ~10574=48...(27) HB3 LEU 26 - HG LEU 66 poor 20 79 25 - 3.5-8.4 HD3 LYS 93 - HG LEU 95 far 5 100 5 - 5.4-10.4 HB2 PRO 57 - HG LEU 66 far 0 95 0 - 5.6-10.2 HB VAL 71 - HG LEU 95 far 0 100 0 - 5.7-10.1 HB2 LEU 95 - HG LEU 66 far 0 97 0 - 6.6-12.6 HG LEU 26 - HG LEU 95 far 0 73 0 - 6.7-12.2 HB3 LEU 26 - HG LEU 95 far 0 85 0 - 6.8-13.9 HB2 LYS 114 - HG LEU 66 far 0 87 0 - 7.3-11.0 HG2 ARG 124 - HG LEU 66 far 0 92 0 - 7.4-15.2 HB2 MET 68 - HG LEU 66 far 0 96 0 - 7.4-9.8 HB2 PRO 57 - HG LEU 95 far 0 99 0 - 7.9-12.1 HB VAL 71 - HG LEU 39 far 0 68 0 - 8.1-13.4 HB2 MET 68 - HG LEU 39 far 0 66 0 - 8.2-12.8 HB VAL 71 - HG LEU 66 far 0 97 0 - 8.8-11.2 HG2 ARG 124 - HG LEU 39 far 0 62 0 - 9.0-15.5 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 9.2-12.2 HG LEU 97 - HG LEU 66 far 0 81 0 - 9.4-17.7 HG2 ARG 124 - HG LEU 95 far 0 97 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 3146 from aliabs.peaks (1.70, 1.76, 26.21 ppm; 3.94 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 26 + HG LEU 66 OK 49 90 55 100 2.2-6.8 2.1/11466=63, ~10961=35...(26) HG LEU 26 + HG LEU 39 OK 48 60 80 100 1.8-7.0 10915/2.1=64, ~10574=44...(27) HG LEU 97 + HG LEU 95 OK 40 85 50 94 3.9-9.5 3162/2.1=30...(29) HD2 LYS 93 - HG LEU 95 far 5 100 5 - 4.5-11.4 HD2 LYS 36 - HG LEU 39 far 2 34 5 - 5.4-8.5 HB3 LEU 95 - HG LEU 66 far 0 97 0 - 6.3-12.9 HG LEU 26 - HG LEU 95 far 0 95 0 - 6.7-12.2 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.4-11.3 HB ILE 58 - HG LEU 66 far 0 55 0 - 8.9-14.0 HB3 ARG 109 - HG LEU 95 far 0 85 0 - 9.1-15.3 HB3 LEU 95 - HG LEU 39 far 0 68 0 - 9.2-14.2 HG LEU 97 - HG LEU 66 far 0 79 0 - 9.4-17.7 HD2 LYS 36 - HG LEU 66 far 0 55 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 3147 from aliabs.peaks (1.76, 1.76, 26.21 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 95 + HG LEU 95 OK 100 100 - 100 HG LEU 66 + HG LEU 66 OK 97 97 - 100 HG LEU 39 + HG LEU 39 OK 59 59 - 100 Peak 3148 from aliabs.peaks (0.80, 1.76, 26.21 ppm; 3.40 A): 2 out of 22 assignments used, quality = 1.00: * QD2 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 + HG LEU 95 OK 58 99 70 83 2.2-7.5 3164/2.1=20...(32) QG2 VAL 73 - HG LEU 95 poor 18 73 25 - 2.7-8.2 HG LEU 42 - HG LEU 66 far 6 55 10 - 4.2-10.2 QD1 LEU 72 - HG LEU 95 far 3 65 5 - 3.8-7.1 QD2 LEU 95 - HG LEU 66 far 0 97 0 - 5.8-8.3 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 5.9-12.4 HG LEU 42 - HG LEU 39 far 0 34 0 - 5.9-8.2 QG2 VAL 73 - HG LEU 66 far 0 68 0 - 6.5-10.0 QG2 THR 74 - HG LEU 95 far 0 100 0 - 6.5-12.8 QD1 LEU 79 - HG LEU 66 far 0 97 0 - 7.1-11.6 QG2 THR 74 - HG LEU 66 far 0 97 0 - 7.3-14.1 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 7.7-11.0 QD2 LEU 72 - HG LEU 66 far 0 96 0 - 7.9-11.1 QD2 LEU 126 - HG LEU 66 far 0 93 0 - 8.6-14.5 QD1 LEU 72 - HG LEU 66 far 0 61 0 - 8.9-12.1 QD1 ILE 136 - HG LEU 66 far 0 75 0 - 9.2-12.6 QD2 LEU 126 - HG LEU 95 far 0 97 0 - 9.4-15.2 QG2 THR 74 - HG LEU 39 far 0 68 0 - 9.6-15.8 QD2 LEU 72 - HG LEU 39 far 0 66 0 - 9.6-12.9 QD1 LEU 72 - HG LEU 39 far 0 37 0 - 9.9-14.2 QD2 LEU 126 - HG LEU 39 far 0 63 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 3149 from aliabs.peaks (0.83, 1.76, 26.21 ppm; 4.07 A): 3 out of 13 assignments used, quality = 1.00: * QD1 LEU 95 + HG LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 97 + HG LEU 95 OK 43 81 55 97 3.9-7.3 10137/3143=19, ~3162=19...(34) HG LEU 42 + HG LEU 66 OK 24 97 25 99 4.2-10.2 ~8405=50, ~8405=46...(15) QD1 LEU 95 - HG LEU 66 far 0 97 0 - 5.7-9.2 HG LEU 42 - HG LEU 39 far 0 67 0 - 5.9-8.2 QG2 THR 74 - HG LEU 95 far 0 57 0 - 6.5-12.8 QG2 THR 74 - HG LEU 66 far 0 53 0 - 7.3-14.1 QD2 LEU 126 - HG LEU 66 far 0 71 0 - 8.6-14.5 QD2 LEU 97 - HG LEU 66 far 0 75 0 - 9.3-14.2 QD2 LEU 126 - HG LEU 95 far 0 76 0 - 9.4-15.2 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.5-12.4 QG2 THR 74 - HG LEU 39 far 0 32 0 - 9.6-15.8 QD2 LEU 126 - HG LEU 39 far 0 44 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 3152 from aliabs.peaks (4.28, 0.80, 22.82 ppm; 2.82 A): 2 out of 21 assignments used, quality = 0.98: * HA LEU 95 + QD2 LEU 95 OK 97 100 100 97 1.6-3.7 3124=43, 3.0/3154=42...(20) HA3 GLY 78 + QG2 THR 74 OK 27 65 45 90 1.8-5.6 3.0/8700=34, 1.8/8705=25...(16) HB THR 92 - QD2 LEU 95 poor 19 73 30 87 3.4-6.0 3160/2.1=17, ~9067=16...(25) HA LEU 95 - QD2 LEU 72 poor 19 58 45 73 2.3-7.9 3124=18, 3.0/7119=13...(19) HA PRO 118 - QD1 LEU 79 far 7 74 10 - 3.9-8.8 HA PRO 118 - QG2 THR 74 far 0 45 0 - 4.4-10.0 HA3 GLY 78 - QD1 LEU 79 far 0 97 0 - 5.4-6.1 HB THR 92 - QD2 LEU 72 far 0 35 0 - 5.5-9.0 HA ARG 89 - QD2 LEU 95 far 0 63 0 - 6.2-9.3 HB THR 99 - QD2 LEU 95 far 0 99 0 - 6.4-9.7 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 6.4-10.5 HA ALA 135 - QD1 LEU 79 far 0 91 0 - 6.7-9.0 HA LEU 95 - QG2 THR 74 far 0 67 0 - 6.9-14.6 HB THR 99 - QD2 LEU 72 far 0 56 0 - 7.3-11.2 HA LEU 95 - QD1 LEU 79 far 0 98 0 - 7.7-14.3 HA3 GLY 78 - QD2 LEU 72 far 0 57 0 - 8.2-11.3 HB THR 92 - QD1 LEU 79 far 0 69 0 - 9.1-12.7 HA ARG 140 - QD1 LEU 79 far 0 78 0 - 9.4-12.1 HA3 GLY 78 - QD2 LEU 95 far 0 100 0 - 9.6-14.1 HA ARG 89 - QD1 LEU 79 far 0 59 0 - 9.7-12.8 HA SER 100 - QD2 LEU 95 far 0 63 0 - 9.9-12.8 Violated in 11 structures by 0.14 A. Peak 3153 from aliabs.peaks (1.67, 0.80, 22.82 ppm; 2.96 A): 7 out of 40 assignments used, quality = 1.00: * HB2 LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.1-3.2 3.1=84, 3.0/3152=37...(26) HB2 MET 68 + QD2 LEU 95 OK 89 99 95 95 1.7-5.6 8430=39, 2.9/9076=24...(33) HB VAL 71 + QD2 LEU 72 OK 45 58 80 97 2.3-5.7 ~10171=24, 2.1/8515=20...(32) HB2 MET 68 + QD2 LEU 72 OK 44 56 80 97 2.1-5.2 8430=25, ~9912=18...(50) HG2 ARG 124 + QG2 THR 74 OK 39 61 80 81 1.5-6.4 11070=24, 1.8/10677=17...(17) HB2 LEU 95 + QD2 LEU 72 OK 21 58 45 80 1.9-8.1 3.0/3148=15, 3132=12...(36) HB VAL 71 + QG2 THR 74 OK 20 67 45 67 4.2-7.3 2.1/8516=14, ~8503=12...(15) HD3 LYS 93 - QD2 LEU 95 far 10 100 10 - 4.2-9.2 HD3 LYS 93 - QD2 LEU 72 far 9 58 15 - 2.1-9.8 HG LEU 97 - QD2 LEU 95 far 9 87 10 - 4.1-8.7 HG LEU 26 - QD2 LEU 95 far 7 73 10 - 3.9-9.0 HB VAL 71 - QD2 LEU 95 far 5 100 5 - 4.3-7.6 HG13 ILE 136 - QD1 LEU 79 far 5 98 5 - 4.4-6.2 HB3 LEU 26 - QD2 LEU 95 far 4 85 5 - 4.0-10.3 HB3 LEU 26 - QD2 LEU 72 far 0 43 0 - 5.2-11.6 HB2 LEU 95 - QG2 THR 74 far 0 67 0 - 6.1-14.6 HB2 LEU 95 - QD1 LEU 79 far 0 98 0 - 6.3-13.2 HG LEU 97 - QD2 LEU 72 far 0 44 0 - 6.3-11.6 HG2 ARG 124 - QD2 LEU 72 far 0 52 0 - 6.3-9.7 HG LEU 26 - QD2 LEU 72 far 0 35 0 - 6.5-11.8 HG2 ARG 124 - QD1 LEU 79 far 0 93 0 - 6.5-9.3 HB2 PRO 57 - QD2 LEU 95 far 0 99 0 - 6.6-11.1 HB2 LYS 114 - QD1 LEU 79 far 0 88 0 - 7.1-10.2 HB VAL 71 - QD1 LEU 79 far 0 98 0 - 7.2-10.2 HG2 ARG 89 - QD2 LEU 72 far 0 58 0 - 7.5-12.6 HG2 ARG 140 - QD1 LEU 79 far 0 93 0 - 7.6-10.4 HB2 MET 68 - QG2 THR 74 far 0 65 0 - 7.8-11.0 HG2 ARG 124 - QD2 LEU 95 far 0 97 0 - 7.8-13.8 HB2 ARG 145 - QD1 LEU 79 far 0 98 0 - 8.3-19.7 HB3 LEU 26 - QG2 THR 74 far 0 50 0 - 8.4-15.3 HB2 MET 68 - QD1 LEU 79 far 0 97 0 - 8.5-11.9 HD3 LYS 93 - QG2 THR 74 far 0 67 0 - 8.6-16.5 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 8.6-11.6 HG LEU 97 - QD1 LEU 79 far 0 83 0 - 8.9-14.0 HB2 PRO 57 - QD2 LEU 72 far 0 55 0 - 9.0-14.6 HB2 LYS 114 - QD2 LEU 95 far 0 92 0 - 9.3-15.0 HD3 LYS 93 - QD1 LEU 79 far 0 98 0 - 9.5-15.9 HG13 ILE 136 - QD2 LEU 95 far 0 100 0 - 9.5-15.8 HG LEU 26 - QG2 THR 74 far 0 42 0 - 9.7-14.9 HG13 ILE 136 - QG2 THR 74 far 0 67 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3154 from aliabs.peaks (1.70, 0.80, 22.82 ppm; 2.97 A): 1 out of 26 assignments used, quality = 0.98: * HB3 LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.1-3.2 3.1=85, 3.0/3152=37...(16) HB3 LEU 95 - QD2 LEU 72 poor 18 58 40 78 1.8-9.0 3.0/3148=15...(28) HG LEU 97 - QD2 LEU 95 far 13 85 15 - 4.1-8.7 HD2 LYS 93 - QD2 LEU 72 poor 11 57 20 - 2.7-10.4 HG LEU 26 - QD2 LEU 95 far 9 95 10 - 3.9-9.0 HD2 LYS 93 - QD2 LEU 95 far 0 100 0 - 4.8-9.0 HB3 ARG 109 - QD1 LEU 79 far 0 81 0 - 4.9-7.8 HB3 GLU 81 - QD1 LEU 79 far 0 69 0 - 5.4-7.4 HB3 GLU 81 - QG2 THR 74 far 0 42 0 - 5.8-8.3 HB3 LEU 95 - QD1 LEU 79 far 0 98 0 - 6.0-13.8 HG LEU 97 - QD2 LEU 72 far 0 43 0 - 6.3-11.6 HG LEU 26 - QD2 LEU 72 far 0 50 0 - 6.5-11.8 HD2 LYS 86 - QD1 LEU 79 far 0 98 0 - 6.8-8.9 HB3 LEU 95 - QG2 THR 74 far 0 67 0 - 7.4-13.8 HG3 ARG 89 - QD2 LEU 72 far 0 38 0 - 7.4-12.2 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 7.8-10.8 HB ILE 58 - QD2 LEU 95 far 0 60 0 - 7.9-13.3 HB3 ARG 109 - QD2 LEU 95 far 0 85 0 - 8.4-13.4 HB3 GLU 81 - QD2 LEU 72 far 0 35 0 - 8.6-12.4 HB2 LYS 85 - QD1 LEU 79 far 0 86 0 - 8.8-9.9 HD2 LYS 93 - QG2 THR 74 far 0 66 0 - 8.9-17.7 HG LEU 97 - QD1 LEU 79 far 0 81 0 - 8.9-14.0 HB3 ARG 109 - QD2 LEU 72 far 0 43 0 - 9.3-13.7 HB3 ARG 144 - QD1 LEU 79 far 0 61 0 - 9.4-17.2 HD2 LYS 93 - QD1 LEU 79 far 0 97 0 - 9.5-17.4 HG LEU 26 - QG2 THR 74 far 0 58 0 - 9.7-14.9 Violated in 9 structures by 0.08 A. Peak 3155 from aliabs.peaks (1.76, 0.80, 22.82 ppm; 2.74 A): 3 out of 35 assignments used, quality = 1.00: * HG LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 83 + QD1 LEU 79 OK 44 92 60 79 3.4-5.0 8736/2.1=19, 3.0/2401=18...(22) HG LEU 72 + QD2 LEU 72 OK 34 34 100 100 2.1-2.1 2.1=100 HG LEU 95 - QD2 LEU 72 poor 18 58 45 68 2.2-7.5 3148=19, 2.1/3164=15...(23) HB3 MET 59 - QD2 LEU 95 poor 17 85 20 - 2.9-8.3 HG LEU 72 - QD2 LEU 95 poor 12 71 30 56 3.0-7.5 ~3148=8, ~3164=6...(19) HB2 GLU 81 - QD1 LEU 79 far 0 78 0 - 5.2-6.5 HB2 GLU 81 - QG2 THR 74 far 0 48 0 - 5.2-7.0 HG LEU 66 - QD2 LEU 95 far 0 100 0 - 5.8-8.3 HG LEU 95 - QD1 LEU 79 far 0 98 0 - 5.9-12.4 HB2 PRO 12 - QD2 LEU 95 far 0 100 0 - 6.1-19.3 HG LEU 72 - QG2 THR 74 far 0 40 0 - 6.5-9.4 HG LEU 95 - QG2 THR 74 far 0 67 0 - 6.5-12.8 HB3 ARG 35 - QD2 LEU 72 far 0 54 0 - 7.1-14.2 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 7.1-13.1 HB3 MET 59 - QD2 LEU 72 far 0 43 0 - 7.1-12.5 HG LEU 66 - QD1 LEU 79 far 0 98 0 - 7.1-11.6 HB3 ARG 35 - QG2 THR 74 far 0 63 0 - 7.3-17.2 HG LEU 66 - QG2 THR 74 far 0 67 0 - 7.3-14.1 HG3 ARG 140 - QD1 LEU 79 far 0 81 0 - 7.7-10.1 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 7.7-11.0 HB ILE 58 - QD2 LEU 95 far 0 65 0 - 7.9-13.3 HG LEU 66 - QD2 LEU 72 far 0 58 0 - 7.9-11.1 HB ILE 83 - QG2 THR 74 far 0 60 0 - 8.0-10.4 HG LEU 72 - QD1 LEU 79 far 0 67 0 - 8.0-11.0 HB2 GLU 81 - QD2 LEU 72 far 0 41 0 - 9.1-11.7 HB2 ARG 49 - QD1 LEU 79 far 0 83 0 - 9.2-12.4 HB ILE 83 - QD2 LEU 95 far 0 96 0 - 9.2-15.0 HB2 PRO 12 - QD2 LEU 72 far 0 58 0 - 9.4-22.3 HB3 ARG 144 - QD1 LEU 79 far 0 56 0 - 9.4-17.2 HB2 GLU 81 - QD2 LEU 95 far 0 83 0 - 9.5-15.3 HG LEU 39 - QG2 THR 74 far 0 57 0 - 9.6-15.8 HG LEU 39 - QD2 LEU 72 far 0 49 0 - 9.6-12.9 HB3 ARG 55 - QD2 LEU 95 far 0 73 0 - 9.8-15.6 HB3 ARG 35 - QD1 LEU 79 far 0 95 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3156 from aliabs.peaks (0.80, 0.80, 22.82 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + QD2 LEU 95 OK 100 100 - 100 QD1 LEU 79 + QD1 LEU 79 OK 98 98 - 100 QG2 THR 74 + QG2 THR 74 OK 66 66 - 100 QD2 LEU 72 + QD2 LEU 72 OK 56 56 - 100 Peak 3157 from aliabs.peaks (0.83, 0.80, 22.82 ppm; 2.50 A): 2 out of 21 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 126 + QG2 THR 74 OK 37 43 95 89 1.6-4.0 2.1/4304=21, ~9492=16...(26) QD1 LEU 95 - QD2 LEU 72 poor 19 58 50 65 2.7-7.3 3164=23, 2.1/3148=13...(23) QG1 VAL 80 - QD1 LEU 79 poor 14 72 30 66 3.4-6.2 2.1/2428=17, 3.2/2408=12...(22) QD2 LEU 97 - QD2 LEU 95 far 4 81 5 - 3.8-7.6 QG2 THR 74 - QD1 LEU 79 far 3 54 5 - 3.5-6.8 QD1 LEU 95 - QD1 LEU 79 far 0 98 0 - 4.3-9.9 QG2 THR 74 - QD2 LEU 72 far 0 26 0 - 4.9-8.2 QD2 LEU 97 - QD2 LEU 72 far 0 40 0 - 5.0-9.5 QD2 LEU 126 - QD1 LEU 79 far 0 72 0 - 5.5-8.1 QD1 LEU 95 - QG2 THR 74 far 0 67 0 - 6.3-12.1 QG1 VAL 80 - QG2 THR 74 far 0 43 0 - 6.3-8.8 QG2 THR 74 - QD2 LEU 95 far 0 57 0 - 6.6-11.2 QD2 LEU 126 - QD2 LEU 72 far 0 37 0 - 6.7-9.4 QD2 LEU 126 - QD2 LEU 95 far 0 76 0 - 7.6-12.3 HG LEU 42 - QG2 THR 74 far 0 66 0 - 8.1-14.8 HG LEU 42 - QD1 LEU 79 far 0 97 0 - 8.4-10.8 QD2 LEU 97 - QD1 LEU 79 far 0 76 0 - 8.7-11.5 HG LEU 42 - QD2 LEU 95 far 0 100 0 - 9.0-13.5 QG1 VAL 80 - QD2 LEU 95 far 0 76 0 - 9.8-14.8 HG LEU 42 - QD2 LEU 72 far 0 57 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3160 from aliabs.peaks (4.28, 0.83, 26.88 ppm; 3.57 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 3.2-4.1 4.0=72, 3152/2.1=64...(25) HB THR 92 + QD1 LEU 95 OK 68 73 95 98 2.3-5.1 3.0/9067=54, 2.1/9074=40...(34) HB THR 99 - QD1 LEU 95 far 0 99 0 - 5.3-10.1 HA ARG 89 - QD1 LEU 95 far 0 63 0 - 5.5-7.7 HA PRO 118 - HG LEU 42 far 0 76 0 - 7.3-10.5 HA LEU 95 - HG LEU 42 far 0 99 0 - 8.9-19.0 HA SER 100 - QD1 LEU 95 far 0 63 0 - 9.1-11.6 HA3 GLY 78 - QD1 LEU 95 far 0 100 0 - 9.2-14.6 HA ARG 49 - HG LEU 42 far 0 98 0 - 9.9-13.2 Violated in 7 structures by 0.05 A. Peak 3161 from aliabs.peaks (1.67, 0.83, 26.88 ppm; 3.31 A): 3 out of 21 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.0-3.1 3.1=100 HG LEU 97 + QD1 LEU 95 OK 58 87 75 89 2.3-8.8 3.0/10096=21, 2.1/941=20...(30) HB2 MET 68 + QD1 LEU 95 OK 48 99 50 97 3.7-8.1 8430/2.1=32, ~9076=16...(46) HB2 PRO 57 - QD1 LEU 95 far 5 99 5 - 4.7-9.7 HD3 LYS 93 - QD1 LEU 95 far 0 100 0 - 5.3-8.5 HG LEU 26 - QD1 LEU 95 far 0 73 0 - 5.3-11.2 HB3 LEU 26 - QD1 LEU 95 far 0 85 0 - 6.1-12.6 HG LEU 26 - HG LEU 42 far 0 71 0 - 6.2-12.2 HG2 ARG 124 - HG LEU 42 far 0 95 0 - 6.2-13.5 HB VAL 71 - QD1 LEU 95 far 0 100 0 - 6.5-8.8 HG13 ILE 136 - QD1 LEU 95 far 0 100 0 - 7.3-15.1 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 7.5-10.1 HB2 LYS 114 - HG LEU 42 far 0 90 0 - 7.6-12.0 HD2 LYS 48 - HG LEU 42 far 0 99 0 - 7.9-12.2 HB2 LYS 114 - QD1 LEU 95 far 0 92 0 - 8.3-13.8 HB3 LEU 26 - HG LEU 42 far 0 83 0 - 8.5-14.4 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 8.5-12.4 HG2 ARG 124 - QD1 LEU 95 far 0 97 0 - 8.5-14.0 HG13 ILE 136 - HG LEU 42 far 0 99 0 - 8.7-15.2 HB VAL 71 - HG LEU 42 far 0 99 0 - 9.3-15.1 HB2 ARG 145 - QD1 LEU 95 far 0 100 0 - 9.6-24.8 Violated in 0 structures by 0.00 A. Peak 3162 from aliabs.peaks (1.70, 0.83, 26.88 ppm; 3.29 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 97 + QD1 LEU 95 OK 52 85 70 88 2.3-8.8 3.0/10096=21, 2.1/941=20...(30) HG LEU 26 - QD1 LEU 95 far 0 95 0 - 5.3-11.2 HD2 LYS 93 - QD1 LEU 95 far 0 100 0 - 5.5-9.4 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 6.0-11.5 HG LEU 26 - HG LEU 42 far 0 93 0 - 6.2-12.2 HB ILE 58 - QD1 LEU 95 far 0 60 0 - 6.9-12.8 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 7.0-9.7 HB3 GLU 81 - QD1 LEU 95 far 0 73 0 - 7.8-15.2 HD2 LYS 86 - QD1 LEU 95 far 0 100 0 - 8.0-13.3 HB2 LYS 85 - QD1 LEU 95 far 0 90 0 - 9.5-15.1 HB3 LEU 95 - HG LEU 42 far 0 99 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3163 from aliabs.peaks (1.76, 0.83, 26.88 ppm; 3.07 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 95 poor 11 85 45 29 2.0-8.5 1.8/9072=11, 10627/941=4...(9) HG LEU 66 - HG LEU 42 far 10 99 10 - 4.2-10.2 HG LEU 72 - QD1 LEU 95 far 4 71 5 - 4.3-7.4 HB2 PRO 12 - QD1 LEU 95 far 0 100 0 - 5.6-18.6 HG LEU 66 - QD1 LEU 95 far 0 100 0 - 5.7-9.2 HG LEU 39 - HG LEU 42 far 0 91 0 - 5.9-8.2 HB ILE 58 - QD1 LEU 95 far 0 65 0 - 6.9-12.8 HB ILE 83 - QD1 LEU 95 far 0 96 0 - 7.1-13.9 HB3 ARG 35 - HG LEU 42 far 0 96 0 - 8.3-13.1 HB2 GLU 81 - QD1 LEU 95 far 0 83 0 - 8.3-14.7 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 8.5-12.0 HB3 ARG 35 - QD1 LEU 95 far 0 98 0 - 8.8-15.4 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3164 from aliabs.peaks (0.80, 0.83, 26.88 ppm; 2.50 A): 2 out of 16 assignments used, quality = 1.00: * QD2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 72 + QD1 LEU 95 OK 31 99 50 63 2.7-7.3 3148/2.1=13, 3157=11...(24) QG2 VAL 73 - QD1 LEU 95 lone 4 73 35 18 2.3-7.0 8573/9066=9, 8595/9074=3...(5) QD1 LEU 72 - QD1 LEU 95 far 0 65 0 - 4.0-6.9 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 4.3-9.9 QG2 THR 74 - QD1 LEU 95 far 0 100 0 - 6.3-12.1 QD1 ILE 136 - QD1 LEU 95 far 0 81 0 - 6.9-12.4 QD2 LEU 126 - QD1 LEU 95 far 0 97 0 - 7.9-12.8 QG2 THR 74 - HG LEU 42 far 0 99 0 - 8.1-14.8 QD2 LEU 126 - HG LEU 42 far 0 96 0 - 8.2-12.3 QG1 VAL 80 - QD1 LEU 95 far 0 97 0 - 8.3-14.1 QD1 LEU 79 - HG LEU 42 far 0 99 0 - 8.4-10.8 QD1 ILE 136 - HG LEU 42 far 0 78 0 - 8.6-11.7 QG2 VAL 73 - HG LEU 42 far 0 71 0 - 8.7-12.5 QD2 LEU 95 - HG LEU 42 far 0 99 0 - 9.0-13.5 QD2 LEU 72 - HG LEU 42 far 0 98 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3165 from aliabs.peaks (0.83, 0.83, 26.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 95 + QD1 LEU 95 OK 100 100 - 100 HG LEU 42 + HG LEU 42 OK 99 99 - 100 Peak 3168 from aliabs.peaks (4.38, 4.38, 53.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 96 + HA ASN 96 OK 100 100 - 100 HA ASP 30 + HA ASP 30 OK 51 51 - 100 Peak 3169 from aliabs.peaks (2.74, 4.38, 53.63 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 96 + HA ASN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 59 0 - 6.3-18.5 HB3 ASP 13 - HA ASN 96 far 0 76 0 - 7.3-16.6 HB3 ASP 16 - HA ASP 30 far 0 59 0 - 8.5-25.3 HB2 PHE 38 - HA ASP 30 far 0 39 0 - 8.9-16.7 HB3 TYR 70 - HA ASN 96 far 0 90 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 3170 from aliabs.peaks (3.12, 4.38, 53.63 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASN 96 + HA ASN 96 OK 99 100 100 99 2.5-3.0 3.0=99 HB3 ASN 96 - HA ASP 30 far 0 59 0 - 7.4-19.0 HA ALA 105 - HA ASN 96 far 0 96 0 - 7.9-13.7 Violated in 8 structures by 0.01 A. Peak 3175 from aliabs.peaks (4.38, 2.74, 36.78 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HB2 ASN 96 OK 100 100 100 100 2.3-3.0 3.0=95, 3182/1.8=72...(17) HA ASP 65 - HB2 ASN 96 poor 19 95 20 - 3.3-14.3 HA ASP 30 - HB2 ASN 96 far 0 95 0 - 6.3-18.5 HA TYR 70 - HB2 ASN 96 far 0 57 0 - 8.5-16.9 Violated in 1 structures by 0.00 A. Peak 3176 from aliabs.peaks (2.74, 2.74, 36.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 96 + HB2 ASN 96 OK 100 100 - 100 HB3 PHE 43 + HB3 PHE 43 OK 80 80 - 100 Peak 3177 from aliabs.peaks (3.12, 2.74, 36.78 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 96 + HB2 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 105 - HB2 ASN 96 far 0 96 0 - 5.4-15.5 HB3 PHE 106 - HB2 ASN 96 far 0 99 0 - 8.4-20.7 HD3 ARG 145 - HB3 PHE 43 far 0 80 0 - 9.8-32.8 HD2 ARG 109 - HB2 ASN 96 far 0 100 0 - 10.0-21.5 Violated in 0 structures by 0.00 A. Peak 3182 from aliabs.peaks (4.38, 3.12, 36.78 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 2.5-3.0 3170=83, 3175/1.8=65...(16) HA ASP 65 - HB3 ASN 96 far 0 95 0 - 4.5-13.2 HA ASP 30 - HB3 ASN 96 far 0 95 0 - 7.4-19.0 HA TYR 70 - HB3 ASN 96 far 0 57 0 - 7.6-16.9 Violated in 17 structures by 0.14 A. Peak 3183 from aliabs.peaks (2.74, 3.12, 36.78 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 96 + HB3 ASN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB3 ASN 96 far 0 76 0 - 6.7-17.4 HB3 TYR 70 - HB3 ASN 96 far 0 90 0 - 7.2-17.0 HB3 ASP 16 - HB3 ASN 96 far 0 100 0 - 8.4-18.4 HE2 LYS 114 - HB3 ASN 96 far 0 85 0 - 9.3-25.2 Violated in 0 structures by 0.00 A. Peak 3184 from aliabs.peaks (3.12, 3.12, 36.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HB3 ASN 96 OK 100 100 - 100 Peak 3188 from aliabs.peaks (7.66, 4.56, 52.55 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.6-2.9 2.9=100 H LEU 66 - HA LEU 97 far 4 85 5 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 3189 from aliabs.peaks (4.56, 4.56, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 97 + HA LEU 97 OK 100 100 - 100 Peak 3190 from aliabs.peaks (1.60, 4.56, 52.55 ppm; 4.90 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 LEU 64 + HA LEU 97 OK 68 76 90 100 3.0-7.9 3204/3.0=34, 3.2/3193=31...(48) HD2 LYS 24 - HA LEU 97 poor 19 76 25 - 2.7-16.7 HD3 LYS 61 - HA LEU 97 far 10 97 10 - 5.6-11.6 HG LEU 108 - HA LEU 97 far 5 100 5 - 5.7-10.6 HD2 LYS 61 - HA LEU 97 far 5 98 5 - 6.0-10.7 Violated in 0 structures by 0.00 A. Peak 3191 from aliabs.peaks (1.26, 4.56, 52.55 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 99 - HA LEU 97 far 15 100 15 - 4.5-7.5 HG2 LYS 61 - HA LEU 97 far 10 98 10 - 5.7-12.0 QG2 THR 102 - HA LEU 97 far 0 100 0 - 7.0-11.5 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.2-11.9 HG12 ILE 58 - HA LEU 97 far 0 76 0 - 8.6-12.5 HG13 ILE 58 - HA LEU 97 far 0 89 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3192 from aliabs.peaks (1.68, 4.56, 52.55 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.7-4.3 4.3=100 HB2 LEU 95 + HA LEU 97 OK 78 87 90 100 5.5-9.3 4.6/10126=66, ~11419=59...(27) HB3 LEU 95 + HA LEU 97 OK 68 85 80 100 3.9-8.9 4.6/10126=66, ~11419=59...(29) HB2 MET 68 - HA LEU 97 poor 19 96 20 - 7.4-10.5 HD2 LYS 93 - HA LEU 97 poor 7 76 40 24 6.0-12.0 4.9/10111=22 HD3 LYS 93 - HA LEU 97 poor 7 85 35 24 4.3-11.2 4.9/10111=22 HG2 ARG 89 - HA LEU 97 far 4 87 5 - 7.1-12.9 HB2 PRO 57 - HA LEU 97 lone 4 68 50 11 7.1-10.9 8263/3193=5, 1516/1610=3 HG LEU 26 - HA LEU 97 far 0 99 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 3193 from aliabs.peaks (0.85, 4.56, 52.55 ppm; 3.40 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 1.9-3.7 4.1=57, 9123/3233=45...(35) QD1 LEU 64 + HA LEU 97 OK 50 89 60 94 3.0-7.6 3200/3.0=21, 3207/3.0=21...(36) QD1 LEU 95 + HA LEU 97 OK 45 81 65 86 2.7-7.7 ~11419=19, 7129/10126=16...(28) Violated in 2 structures by 0.01 A. Peak 3194 from aliabs.peaks (0.89, 4.56, 52.55 ppm; 4.51 A): 5 out of 7 assignments used, quality = 1.00: * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.0-4.1 3.7=100 QD1 ILE 101 + HA LEU 97 OK 100 100 100 100 3.7-5.9 9175/3231=73...(35) QD1 LEU 64 + HA LEU 97 OK 48 65 75 98 3.0-7.6 3.2/3190=29, 3208/3.0=27...(36) QG2 ILE 101 + HA LEU 97 OK 44 100 45 97 2.7-7.8 ~10178=30, ~10130=30...(33) HB2 LEU 64 + HA LEU 97 OK 36 73 50 99 4.6-9.4 1.8/3190=37, ~3204=22...(44) QG2 ILE 56 - HA LEU 97 far 10 100 10 - 5.8-9.2 QD2 LEU 29 - HA LEU 97 far 3 60 5 - 5.0-12.8 Violated in 0 structures by 0.00 A. Peak 3196 from aliabs.peaks (4.56, 1.60, 41.43 ppm; 4.36 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-2.5 3.0=100 HA MET 59 + HB2 LEU 97 OK 68 100 70 97 1.7-7.7 3203/1.8=23...(38) HA PRO 98 + HB2 LEU 97 OK 64 93 70 98 4.5-6.2 3.6/9110=50, 3.6/9111=41...(21) HA GLU 28 - HB2 LEU 97 far 0 95 0 - 8.8-18.6 HA HIS 10 - HB2 LEU 97 far 0 76 0 - 9.3-23.2 HA ASN 130 - HB2 LEU 79 far 0 69 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3197 from aliabs.peaks (1.60, 1.60, 41.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 97 + HB2 LEU 97 OK 100 100 - 100 HB2 LEU 79 + HB2 LEU 79 OK 69 69 - 100 Peak 3198 from aliabs.peaks (1.26, 1.60, 41.43 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 132 + HB2 LEU 79 OK 28 74 40 95 4.0-7.1 ~8738=19, ~8738=19...(34) QG2 THR 99 - HB2 LEU 97 far 10 100 10 - 4.0-8.4 HG2 LYS 61 - HB2 LEU 97 far 0 98 0 - 6.0-14.1 QG2 THR 102 - HB2 LEU 97 far 0 100 0 - 6.2-10.3 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 7.6-13.9 HG13 ILE 58 - HB2 LEU 97 far 0 89 0 - 7.9-14.3 HG12 ILE 58 - HB2 LEU 97 far 0 76 0 - 8.0-14.5 HB3 LEU 87 - HB2 LEU 97 far 0 63 0 - 8.9-15.2 HB3 LEU 87 - HB2 LEU 79 far 0 39 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3199 from aliabs.peaks (1.68, 1.60, 41.43 ppm; 4.14 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 95 + HB2 LEU 97 OK 33 85 40 98 3.3-10.0 ~10096=21, 3206/1.8=20...(41) HG2 ARG 124 - HB2 LEU 79 poor 9 38 25 - 5.3-8.9 HB2 LEU 95 - HB2 LEU 97 far 9 87 10 - 4.8-10.6 HG2 ARG 89 - HB2 LEU 97 far 4 87 5 - 5.2-12.0 HB2 PRO 57 - HB2 LEU 97 far 0 68 0 - 5.9-11.0 HD3 LYS 93 - HB2 LEU 97 far 0 85 0 - 6.1-12.2 HD2 LYS 93 - HB2 LEU 97 far 0 76 0 - 6.2-12.7 HG13 ILE 136 - HB2 LEU 79 far 0 60 0 - 7.4-10.5 HB VAL 71 - HB2 LEU 79 far 0 58 0 - 7.5-10.5 HB2 MET 68 - HB2 LEU 97 far 0 96 0 - 7.5-11.6 HG LEU 26 - HB2 LEU 97 far 0 99 0 - 8.1-15.9 HB3 LEU 95 - HB2 LEU 79 far 0 56 0 - 9.2-17.3 HB2 LEU 95 - HB2 LEU 79 far 0 58 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 3200 from aliabs.peaks (0.85, 1.60, 41.43 ppm; 3.66 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 64 + HB2 LEU 97 OK 70 89 80 99 1.9-7.3 3207/1.8=31, 3214/3.0=26...(54) QD1 LEU 95 + HB2 LEU 97 OK 59 81 80 91 2.6-8.9 10096/1.8=24...(31) QD1 LEU 95 - HB2 LEU 79 far 0 53 0 - 7.0-12.5 QG2 ILE 83 - HB2 LEU 79 far 0 64 0 - 7.2-8.6 QD1 LEU 64 - HB2 LEU 79 far 0 60 0 - 9.1-12.0 HG LEU 42 - HB2 LEU 79 far 0 45 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3201 from aliabs.peaks (0.89, 1.60, 41.43 ppm; 3.75 A): 6 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 95 100 95 100 3.0-6.9 10130=85, 10179/3.0=57...(49) QG2 VAL 80 + HB2 LEU 79 OK 67 68 100 98 3.2-4.7 6865/4.1=45, 8753/1.8=33...(38) QD1 LEU 64 + HB2 LEU 97 OK 52 65 80 98 1.9-7.3 3208/1.8=27, 3.2/1819=18...(55) QG2 ILE 101 + HB2 LEU 97 OK 49 100 50 98 2.4-7.4 3.1/10130=47, 10622=27...(51) HB2 LEU 64 + HB2 LEU 97 OK 26 73 35 99 3.9-10.2 ~3204=22, 3.0/1811=20...(67) QG2 ILE 56 - HB2 LEU 97 far 0 100 0 - 5.6-10.7 QD2 LEU 29 - HB2 LEU 97 far 0 60 0 - 6.6-13.7 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 8.1-10.8 QD1 LEU 64 - HB2 LEU 79 far 0 41 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3203 from aliabs.peaks (4.56, 1.26, 41.43 ppm; 4.31 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 59 + HB3 LEU 97 OK 56 100 60 94 3.4-7.8 3196/1.8=25...(31) HA PRO 98 + HB3 LEU 97 OK 32 93 35 99 4.5-6.1 3.6/9108=59, 3.6/9107=55...(23) HA GLU 28 - HB3 LEU 97 far 0 95 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 3204 from aliabs.peaks (1.60, 1.26, 41.43 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 64 + HB3 LEU 97 OK 53 76 70 99 2.0-9.1 3.2/3207=23...(63) HG LEU 108 + HB3 LEU 97 OK 21 100 30 70 4.0-8.6 9026/10105=13, ~3513=13...(18) HD2 LYS 24 - HB3 LEU 97 far 8 76 10 - 2.1-15.8 HD2 LYS 61 - HB3 LEU 97 far 0 98 0 - 7.5-13.7 HD3 LYS 61 - HB3 LEU 97 far 0 97 0 - 7.6-14.1 HB2 LEU 66 - HB3 LEU 97 far 0 73 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 3205 from aliabs.peaks (1.26, 1.26, 41.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 97 + HB3 LEU 97 OK 100 100 - 100 Peak 3206 from aliabs.peaks (1.68, 1.26, 41.43 ppm; 3.95 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 95 + HB3 LEU 97 OK 45 85 55 97 2.5-10.2 4.6/9088=30...(41) HB2 LEU 95 + HB3 LEU 97 OK 38 87 45 97 3.8-9.9 7125/9088=32...(44) HG2 ARG 89 - HB3 LEU 97 far 4 87 5 - 5.0-12.1 HB2 PRO 57 - HB3 LEU 97 far 0 68 0 - 5.5-11.1 HD3 LYS 93 - HB3 LEU 97 far 0 85 0 - 5.6-10.7 HB2 MET 68 - HB3 LEU 97 far 0 96 0 - 6.4-12.7 HD2 LYS 93 - HB3 LEU 97 far 0 76 0 - 7.1-11.6 HG LEU 26 - HB3 LEU 97 far 0 99 0 - 7.6-17.3 Violated in 0 structures by 0.00 A. Peak 3207 from aliabs.peaks (0.85, 1.26, 41.43 ppm; 3.65 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 64 + HB3 LEU 97 OK 70 89 80 99 2.0-8.2 3200/1.8=32, 3214/3.0=26...(54) QD1 LEU 95 + HB3 LEU 97 OK 58 81 75 95 1.5-8.6 7129/9088=23, 10096=21...(36) Violated in 0 structures by 0.00 A. Peak 3208 from aliabs.peaks (0.89, 1.26, 41.43 ppm; 3.66 A): 5 out of 7 assignments used, quality = 1.00: * QD1 LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 64 + HB3 LEU 97 OK 51 65 80 97 2.0-8.2 3.2/3204=23...(52) HB2 LEU 64 + HB3 LEU 97 OK 36 73 50 99 3.2-10.8 1.8/3204=32...(64) QD1 ILE 101 + HB3 LEU 97 OK 30 100 30 99 2.7-6.5 10178/1.8=66...(42) QG2 ILE 101 + HB3 LEU 97 OK 24 100 25 95 2.4-7.1 ~10178=28, ~10130=27...(43) QG2 ILE 56 - HB3 LEU 97 far 5 100 5 - 5.1-11.2 QD2 LEU 29 - HB3 LEU 97 far 0 60 0 - 6.1-14.6 Violated in 0 structures by 0.00 A. Peak 3210 from aliabs.peaks (4.56, 1.68, 26.52 ppm; 4.96 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 97 + HG LEU 97 OK 100 100 100 100 3.7-4.3 4.3=100 HA PRO 98 + HG LEU 97 OK 78 93 85 99 4.6-6.7 ~8304=60, 4.8/3192=41...(21) HA MET 59 + HG LEU 97 OK 66 100 70 95 3.6-9.3 ~10109=27, 9172/10179=25...(22) HA GLU 28 - HG LEU 26 far 8 81 10 - 6.2-9.4 HA LEU 97 - HG LEU 26 far 0 90 0 - 9.2-14.8 HA HIS 10 - HG LEU 97 far 0 76 0 - 9.4-23.1 HA MET 59 - HG LEU 26 far 0 88 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3211 from aliabs.peaks (1.60, 1.68, 26.52 ppm; 3.94 A): 4 out of 16 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 64 + HG LEU 97 OK 56 76 75 99 2.0-10.6 3225/2.1=29, 3.2/3214=28...(54) HB2 LEU 66 + HG LEU 26 OK 38 60 65 99 3.8-6.5 11465/2.1=43, ~11466=31...(26) HG LEU 108 + HG LEU 97 OK 35 100 55 63 3.3-8.5 3225/2.1=13, ~3513=9...(18) HG3 LYS 34 - HG LEU 26 far 6 62 10 - 5.2-14.0 HD2 LYS 24 - HG LEU 97 far 4 76 5 - 3.1-17.5 HG3 LYS 36 - HG LEU 26 far 3 64 5 - 4.5-11.5 HB3 LEU 64 - HG LEU 26 far 0 62 0 - 6.3-11.6 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 6.5-11.9 HB2 LEU 97 - HG LEU 26 far 0 90 0 - 8.1-15.9 HD3 LYS 61 - HG LEU 97 far 0 97 0 - 8.2-13.4 HD2 LYS 61 - HG LEU 97 far 0 98 0 - 8.2-13.3 HG3 ARG 109 - HG LEU 97 far 0 65 0 - 8.3-15.0 HG LEU 108 - HG LEU 26 far 0 90 0 - 8.6-15.5 HG3 ARG 124 - HG LEU 26 far 0 64 0 - 9.0-18.2 HB2 LEU 66 - HG LEU 97 far 0 73 0 - 9.3-18.0 Violated in 0 structures by 0.00 A. Peak 3212 from aliabs.peaks (1.26, 1.68, 26.52 ppm; 5.00 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.2-2.9 3.0=100 QG2 THR 99 + HG LEU 97 OK 39 100 40 98 3.8-7.9 9155/10179=62...(13) QG2 THR 102 - HG LEU 97 poor 20 100 20 - 4.3-11.5 HB3 LEU 97 - HG LEU 26 far 0 90 0 - 7.6-17.3 HG12 ILE 58 - HG LEU 97 far 0 76 0 - 7.6-15.9 HG2 LYS 61 - HG LEU 97 far 0 98 0 - 8.2-14.1 HG3 LYS 61 - HG LEU 97 far 0 100 0 - 8.3-14.0 HG13 ILE 58 - HG LEU 97 far 0 89 0 - 8.7-15.4 HB3 LEU 87 - HG LEU 97 far 0 63 0 - 9.5-14.9 HG12 ILE 58 - HG LEU 26 far 0 62 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 3213 from aliabs.peaks (1.68, 1.68, 26.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 97 + HG LEU 97 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 88 88 - 100 Peak 3214 from aliabs.peaks (0.85, 1.68, 26.52 ppm; 3.29 A): 3 out of 9 assignments used, quality = 1.00: * QD2 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 64 + HG LEU 97 OK 68 89 80 96 1.7-8.6 3220=30, 3228/2.1=27...(45) QD1 LEU 95 + HG LEU 97 OK 49 81 70 87 2.3-8.8 3228/2.1=20, 3162=19...(30) QD1 LEU 64 - HG LEU 26 far 0 74 0 - 4.8-10.1 HB3 LEU 42 - HG LEU 26 far 0 73 0 - 5.1-10.4 QD1 LEU 95 - HG LEU 26 far 0 66 0 - 5.3-11.2 HG LEU 42 - HG LEU 26 far 0 58 0 - 6.2-12.2 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 8.7-14.3 QG2 ILE 83 - HG LEU 97 far 0 93 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3215 from aliabs.peaks (0.89, 1.68, 26.52 ppm; 4.10 A): 6 out of 14 assignments used, quality = 1.00: * QD1 LEU 97 + HG LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HG LEU 97 OK 89 100 90 99 1.9-8.4 10179=77, 10178/3.0=60...(36) QG2 ILE 101 + HG LEU 97 OK 63 100 65 98 1.7-8.1 3.1/10179=50, ~10178=23...(37) QD1 LEU 64 + HG LEU 97 OK 51 65 80 98 1.7-8.6 3208/3.0=24, 3.2/3211=20...(47) QG2 ILE 56 + HG LEU 26 OK 48 88 55 99 2.2-8.1 3.1/10597=51, ~10595=37...(36) QD2 LEU 29 + HG LEU 26 OK 33 48 70 99 2.4-7.7 ~8075=56, ~8075=54...(22) HB2 LEU 64 - HG LEU 97 poor 18 73 25 - 3.5-12.3 QD1 LEU 64 - HG LEU 26 far 8 53 15 - 4.8-10.1 HB3 LEU 42 - HG LEU 26 far 3 55 5 - 5.1-10.4 HB2 LEU 64 - HG LEU 26 far 0 60 0 - 5.6-10.9 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 6.2-13.1 QG2 ILE 56 - HG LEU 97 far 0 100 0 - 6.4-12.3 QD2 LEU 29 - HG LEU 97 far 0 60 0 - 7.1-14.6 QD1 ILE 101 - HG LEU 26 far 0 90 0 - 8.7-15.9 Violated in 0 structures by 0.00 A. Peak 3217 from aliabs.peaks (4.56, 0.85, 22.49 ppm; 3.13 A): 4 out of 9 assignments used, quality = 1.00: * HA LEU 97 + QD2 LEU 97 OK 99 100 100 99 1.9-3.7 3193=51, 3233/9123=38...(33) HA PRO 98 + QD2 LEU 97 OK 80 93 95 91 3.1-4.7 3.6/9123=39, 2.3/8304=35...(21) HA MET 59 + QD2 LEU 97 OK 28 100 35 80 3.4-6.6 10411/11586=18...(23) HA LEU 97 + QD1 LEU 64 OK 28 68 45 91 3.0-7.6 3193=27, 3.0/3200=18...(30) HA MET 59 - QD1 LEU 64 far 10 67 15 - 3.6-6.2 HA PRO 98 - QD1 LEU 64 far 0 58 0 - 6.3-8.7 HA HIS 10 - QD2 LEU 97 far 0 76 0 - 6.9-19.0 HA GLU 28 - QD2 LEU 97 far 0 95 0 - 8.5-15.1 HA GLU 28 - QD1 LEU 64 far 0 60 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 3218 from aliabs.peaks (1.60, 0.85, 22.49 ppm; 3.50 A): 6 out of 21 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 LEU 97 + QD1 LEU 64 OK 50 68 75 99 1.9-7.3 3200=39, 1.8/3207=29...(50) HG LEU 108 + QD1 LEU 64 OK 48 68 90 78 1.8-8.3 3.7/11018=19...(26) HB3 LEU 64 + QD1 LEU 64 OK 44 44 100 100 1.9-3.2 3.2=100 HB3 LEU 64 + QD2 LEU 97 OK 34 76 45 98 2.4-8.1 3225/2.1=25, 3204/3.1=21...(60) HG LEU 108 + QD2 LEU 97 OK 27 100 45 60 3.8-7.9 3225/2.1=11, 3211/2.1=10...(18) HD2 LYS 24 - QD2 LEU 97 far 4 76 5 - 3.8-16.3 HD2 LYS 24 - QD1 LEU 64 far 2 44 5 - 4.8-14.0 HB2 LEU 66 - QD1 LEU 64 far 2 42 5 - 4.7-8.0 HD3 LYS 61 - QD2 LEU 97 far 0 97 0 - 6.4-10.5 HD2 LYS 61 - QD2 LEU 97 far 0 98 0 - 6.4-9.6 HG3 ARG 109 - QD1 LEU 64 far 0 37 0 - 6.7-10.6 HG3 ARG 109 - QD2 LEU 97 far 0 65 0 - 8.1-13.4 HB2 LEU 87 - QD1 LEU 64 far 0 57 0 - 8.2-14.7 HD2 LYS 61 - QD1 LEU 64 far 0 64 0 - 8.5-13.0 HD3 LYS 61 - QD1 LEU 64 far 0 63 0 - 8.5-13.6 HG3 LYS 34 - QD1 LEU 64 far 0 44 0 - 8.9-15.9 HB2 LEU 79 - QD1 LEU 64 far 0 63 0 - 9.1-12.0 HB2 LEU 87 - QD2 LEU 97 far 0 92 0 - 9.3-12.3 HB2 LEU 66 - QD2 LEU 97 far 0 73 0 - 9.6-14.8 HG3 ARG 124 - QD1 LEU 64 far 0 46 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 3219 from aliabs.peaks (1.26, 0.85, 22.49 ppm; 3.37 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-3.2 3.1=100 QG2 THR 99 + QD2 LEU 97 OK 68 100 80 85 1.7-6.4 9155/2.1=35...(14) HB3 LEU 97 + QD1 LEU 64 OK 53 68 80 98 2.0-8.2 3207=34, 1.8/3200=27...(52) QG2 THR 102 - QD2 LEU 97 far 10 100 10 - 4.0-9.3 QG2 THR 102 - QD1 LEU 64 far 0 67 0 - 6.6-10.6 HG2 LYS 61 - QD2 LEU 97 far 0 98 0 - 6.8-10.8 HG12 ILE 58 - QD1 LEU 64 far 0 44 0 - 7.0-9.6 QG2 THR 99 - QD1 LEU 64 far 0 67 0 - 7.2-9.9 HG13 ILE 58 - QD1 LEU 64 far 0 54 0 - 7.6-10.6 HG12 ILE 58 - QD2 LEU 97 far 0 76 0 - 7.8-11.8 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 7.9-10.9 HG13 ILE 58 - QD2 LEU 97 far 0 89 0 - 8.4-11.3 HB3 LEU 87 - QD1 LEU 64 far 0 35 0 - 8.8-13.8 HB3 LEU 87 - QD2 LEU 97 far 0 63 0 - 9.4-11.8 HG2 LYS 61 - QD1 LEU 64 far 0 64 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3220 from aliabs.peaks (1.68, 0.85, 22.49 ppm; 2.93 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 97 + QD1 LEU 64 OK 46 68 75 90 1.7-8.6 3214=34, 2.1/3228=23...(35) HB3 LEU 95 - QD2 LEU 97 poor 17 85 20 - 3.7-9.1 HB3 LEU 95 - QD1 LEU 64 poor 11 51 45 48 2.6-6.6 3.1/941=10, 3.9/10137=8...(17) HB2 LEU 95 - QD1 LEU 64 poor 11 53 45 47 2.4-7.2 3.1/941=10, 3.9/10137=8...(16) HD3 LYS 93 - QD2 LEU 97 far 8 85 10 - 4.2-8.5 HB2 PRO 57 - QD1 LEU 64 far 6 39 15 - 3.9-6.2 HD2 LYS 93 - QD2 LEU 97 far 4 76 5 - 4.1-9.4 HB2 MET 68 - QD1 LEU 64 far 0 61 0 - 4.5-7.3 HG LEU 26 - QD1 LEU 64 far 0 66 0 - 4.8-10.1 HB2 LEU 95 - QD2 LEU 97 far 0 87 0 - 5.1-8.3 HB2 PRO 57 - QD2 LEU 97 far 0 68 0 - 5.5-10.3 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 6.0-9.1 HD3 LYS 93 - QD1 LEU 64 far 0 51 0 - 6.8-11.0 HD2 LYS 93 - QD1 LEU 64 far 0 44 0 - 6.9-10.8 HB2 MET 68 - QD2 LEU 97 far 0 96 0 - 7.2-10.7 HB VAL 71 - QD1 LEU 64 far 0 53 0 - 7.5-9.8 HG2 ARG 89 - QD1 LEU 64 far 0 53 0 - 8.2-13.3 HG13 ILE 136 - QD1 LEU 64 far 0 54 0 - 8.6-12.0 HG LEU 26 - QD2 LEU 97 far 0 99 0 - 8.7-14.3 HB2 ARG 145 - QD1 LEU 64 far 0 57 0 - 8.9-21.0 HG2 ARG 124 - QD1 LEU 64 far 0 34 0 - 9.0-14.1 HD2 LYS 86 - QD2 LEU 97 far 0 89 0 - 9.4-13.3 HD2 LYS 86 - QD1 LEU 64 far 0 54 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 3221 from aliabs.peaks (0.85, 0.85, 22.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + QD2 LEU 97 OK 100 100 - 100 QD1 LEU 64 + QD1 LEU 64 OK 54 54 - 100 Peak 3222 from aliabs.peaks (0.89, 0.85, 22.49 ppm; 2.50 A): 5 out of 16 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 101 + QD2 LEU 97 OK 61 100 70 87 1.5-6.5 10177/11006=30...(25) QD1 LEU 97 + QD1 LEU 64 OK 36 68 65 82 1.5-6.7 3228=33, 2.1/3214=16...(27) HB2 LEU 64 + QD1 LEU 64 OK 35 42 100 83 2.3-3.1 3.2=48, 3.0/1849=22...(11) QG2 ILE 101 + QD2 LEU 97 OK 31 100 45 68 1.7-5.8 8319/11586=16, ~10179=10...(29) QD1 LEU 64 - QD2 LEU 97 poor 18 65 45 63 2.9-6.9 3215/2.1=9, 3208/3.1=9...(28) QG2 ILE 56 - QD1 LEU 64 far 10 67 15 - 1.7-6.4 HB2 LEU 64 - QD2 LEU 97 far 7 73 10 - 3.7-9.6 QD1 ILE 101 - QD1 LEU 64 far 7 68 10 - 3.3-7.7 QG2 ILE 101 - QD1 LEU 64 far 0 67 0 - 4.6-8.4 QD2 LEU 29 - QD1 LEU 64 far 0 34 0 - 4.9-9.7 QG2 ILE 56 - QD2 LEU 97 far 0 100 0 - 5.8-9.5 QD2 LEU 29 - QD2 LEU 97 far 0 60 0 - 6.3-12.0 HB3 LEU 42 - QD1 LEU 64 far 0 39 0 - 7.5-13.6 QG2 ILE 136 - QD1 LEU 64 far 0 68 0 - 8.2-10.9 QG2 ILE 136 - QD2 LEU 97 far 0 100 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3224 from aliabs.peaks (4.56, 0.89, 26.03 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.0-4.1 3.7=100 HA PRO 98 + QD1 LEU 97 OK 37 93 40 98 3.4-6.2 3.6/9117=42, 3.6/9115=41...(25) HA MET 59 - QD1 LEU 97 far 10 100 10 - 1.8-7.4 HA HIS 10 - QD1 LEU 97 far 0 76 0 - 7.7-18.7 HA GLU 28 - QD1 LEU 97 far 0 95 0 - 7.7-15.4 Violated in 2 structures by 0.02 A. Peak 3225 from aliabs.peaks (1.60, 0.89, 26.03 ppm; 3.14 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-3.2 3.2=96, 1.8/3226=71...(28) HB3 LEU 64 + QD1 LEU 97 OK 50 76 70 94 2.1-7.8 3.2/3228=18...(56) HG LEU 108 + QD1 LEU 97 OK 26 100 45 57 2.5-6.6 9026/9130=13, 3211/2.1=8...(17) HD2 LYS 24 - QD1 LEU 97 far 8 76 10 - 1.9-14.8 HD3 LYS 61 - QD1 LEU 97 far 0 97 0 - 7.4-12.0 HG3 ARG 109 - QD1 LEU 97 far 0 65 0 - 7.4-12.6 HD2 LYS 61 - QD1 LEU 97 far 0 98 0 - 7.9-11.6 HB2 LEU 87 - QD1 LEU 97 far 0 92 0 - 8.3-13.3 HB2 LEU 66 - QD1 LEU 97 far 0 73 0 - 8.4-13.5 Violated in 1 structures by 0.00 A. Peak 3226 from aliabs.peaks (1.26, 0.89, 26.03 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.0-3.2 3.2=89, 1.8/3225=38...(26) QG2 THR 99 - QD1 LEU 97 far 10 100 10 - 3.4-7.4 QG2 THR 102 - QD1 LEU 97 far 0 100 0 - 4.7-10.0 HG12 ILE 58 - QD1 LEU 97 far 0 76 0 - 6.3-13.0 HG13 ILE 58 - QD1 LEU 97 far 0 89 0 - 6.5-13.1 HB3 LEU 87 - QD1 LEU 97 far 0 63 0 - 7.9-12.4 HG2 LYS 61 - QD1 LEU 97 far 0 98 0 - 7.9-12.0 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 7.9-12.1 Violated in 2 structures by 0.01 A. Peak 3227 from aliabs.peaks (1.68, 0.89, 26.03 ppm; 2.92 A): 3 out of 11 assignments used, quality = 1.00: * HG LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 + QD1 LEU 97 OK 40 87 55 84 2.7-7.6 3.9/9103=14...(39) HB3 LEU 95 + QD1 LEU 97 OK 32 85 45 83 1.4-7.9 3.9/9103=14...(34) HD3 LYS 93 - QD1 LEU 97 far 13 85 15 - 4.0-8.8 HD2 LYS 93 - QD1 LEU 97 far 8 76 10 - 3.9-9.1 HB2 MET 68 - QD1 LEU 97 far 0 96 0 - 4.7-10.1 HB2 PRO 57 - QD1 LEU 97 far 0 68 0 - 4.9-10.5 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 5.3-9.4 HG LEU 26 - QD1 LEU 97 far 0 99 0 - 6.2-13.1 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 8.2-12.2 HD2 LYS 86 - QD1 LEU 97 far 0 89 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3228 from aliabs.peaks (0.85, 0.89, 26.03 ppm; 2.50 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 64 + QD1 LEU 97 OK 46 89 65 79 1.5-6.7 3222=17, 3214/2.1=16...(28) QD1 LEU 95 + QD1 LEU 97 OK 45 81 75 74 1.4-6.4 9067/9116=16, 941=15...(25) QG2 ILE 83 - QD1 LEU 97 far 0 93 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 3229 from aliabs.peaks (0.89, 0.89, 26.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 97 + QD1 LEU 97 OK 100 100 - 100 Peak 3230 from aliabs.peaks (4.56, 3.42, 50.11 ppm; 3.73 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 1.9-3.1 3231=100, 3233/1.8=76...(27) HA PRO 98 + HD2 PRO 98 OK 93 93 100 100 3.6-4.1 3.6=100 HA MET 59 + HD2 PRO 98 OK 61 100 80 77 2.5-6.0 10411/9145=26...(14) HA GLU 28 - HD2 PRO 98 far 0 95 0 - 7.4-17.3 HA HIS 10 - HD2 PRO 98 far 0 76 0 - 8.1-20.1 Violated in 0 structures by 0.00 A. Peak 3231 from aliabs.peaks (3.42, 4.56, 52.55 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HA LEU 97 OK 100 100 100 100 1.9-3.1 3.8=100 HB3 TYR 112 - HA LEU 97 far 0 93 0 - 8.1-16.5 Violated in 0 structures by 0.00 A. Peak 3232 from aliabs.peaks (4.56, 3.89, 50.11 ppm; 3.73 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 1.9-3.2 3233=100, 3231/1.8=77...(28) HA PRO 98 + HD3 PRO 98 OK 93 93 100 100 3.6-4.1 3.6=100 HA MET 59 + HD3 PRO 98 OK 71 100 100 71 1.4-5.0 9172/9173=22...(13) HA HIS 10 - HD3 PRO 98 far 0 76 0 - 7.4-20.8 HA GLU 28 - HD3 PRO 98 far 0 95 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 3233 from aliabs.peaks (3.89, 4.56, 52.55 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA LEU 97 OK 100 100 100 100 1.9-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 3234 from aliabs.peaks (4.55, 3.42, 50.11 ppm; 4.17 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HA LEU 97 + HD2 PRO 98 OK 93 93 100 100 1.9-3.1 3.8=100 HA MET 59 + HD2 PRO 98 OK 62 85 90 81 2.5-6.0 9172/9175=27...(14) HA ASP 13 - HD2 PRO 98 far 4 81 5 - 5.1-12.1 HA GLU 28 - HD2 PRO 98 far 0 100 0 - 7.4-17.3 HA HIS 14 - HD2 PRO 98 far 0 57 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 3235 from aliabs.peaks (2.35, 3.42, 50.11 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 MET 11 - HD2 PRO 98 far 3 68 5 - 5.5-16.4 HG2 GLN 25 - HD2 PRO 98 far 0 71 0 - 8.7-14.4 Violated in 0 structures by 0.00 A. Peak 3236 from aliabs.peaks (1.95, 3.42, 50.11 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 PRO 12 - HD2 PRO 98 poor 19 63 30 - 2.6-14.6 HB3 MET 11 - HD2 PRO 98 far 5 95 5 - 4.1-15.3 HG2 PRO 12 - HD2 PRO 98 lone 3 100 30 10 3.7-13.2 11136/8313=4, 3244/1.8=1 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 6.1-9.8 HB2 ARG 89 - HD2 PRO 98 far 0 87 0 - 8.4-13.6 Violated in 12 structures by 0.05 A. Peak 3237 from aliabs.peaks (2.04, 3.42, 50.11 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HD2 PRO 98 poor 20 90 50 43 1.7-9.1 3245/1.8=8, 8327/9145=8...(16) Violated in 0 structures by 0.00 A. Peak 3238 from aliabs.peaks (2.06, 3.42, 50.11 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 + HD2 PRO 98 OK 22 100 50 44 1.7-9.1 3246/1.8=9, 8327/9145=8...(16) HB3 LYS 61 - HD2 PRO 98 far 0 65 0 - 6.8-11.1 Violated in 0 structures by 0.00 A. Peak 3239 from aliabs.peaks (3.42, 3.42, 50.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 3240 from aliabs.peaks (3.89, 3.42, 50.11 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3242 from aliabs.peaks (4.55, 3.89, 50.11 ppm; 4.03 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HA LEU 97 + HD3 PRO 98 OK 93 93 100 100 1.9-3.2 3.8=100 HA MET 59 + HD3 PRO 98 OK 62 85 100 73 1.4-5.0 9172/9173=24...(13) HA ASP 13 - HD3 PRO 98 far 0 81 0 - 6.5-11.3 HA HIS 14 - HD3 PRO 98 far 0 57 0 - 8.5-14.2 HA GLU 28 - HD3 PRO 98 far 0 100 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 3243 from aliabs.peaks (2.35, 3.89, 50.11 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 MET 11 - HD3 PRO 98 far 0 68 0 - 6.5-17.3 HG2 GLN 25 - HD3 PRO 98 far 0 71 0 - 8.2-14.1 Violated in 0 structures by 0.00 A. Peak 3244 from aliabs.peaks (1.95, 3.89, 50.11 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 MET 11 - HD3 PRO 98 far 5 95 5 - 5.5-15.8 HG3 PRO 12 - HD3 PRO 98 lone 2 63 40 7 3.4-14.1 ~3236=2, 2534/9146=2 HG2 PRO 12 - HD3 PRO 98 lone 2 100 30 6 3.7-13.0 3236/1.8=3 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.0-9.6 HB2 ARG 89 - HD3 PRO 98 far 0 87 0 - 9.7-13.5 Violated in 1 structures by 0.00 A. Peak 3245 from aliabs.peaks (2.04, 3.89, 50.11 ppm; 3.85 A): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 + HD3 PRO 98 OK 25 90 65 42 1.4-7.8 1.8/3244=10, 3238/1.8=7...(16) Violated in 0 structures by 0.00 A. Peak 3246 from aliabs.peaks (2.06, 3.89, 50.11 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 + HD3 PRO 98 OK 28 100 65 43 1.4-7.8 1.8/3244=10, 3238/1.8=8...(16) HB3 LYS 61 - HD3 PRO 98 far 0 65 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 3247 from aliabs.peaks (3.42, 3.89, 50.11 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3248 from aliabs.peaks (3.89, 3.89, 50.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 Peak 3250 from aliabs.peaks (4.55, 4.55, 62.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 3251 from aliabs.peaks (2.35, 4.55, 62.62 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 MET 11 - HA PRO 98 far 10 68 15 - 2.9-18.6 Violated in 0 structures by 0.00 A. Peak 3252 from aliabs.peaks (1.95, 4.55, 62.62 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 12 - HA PRO 98 far 10 100 10 - 3.0-15.0 HG3 PRO 12 - HA PRO 98 far 9 63 15 - 2.6-16.2 HB3 MET 11 - HA PRO 98 far 5 95 5 - 4.4-17.6 HB2 LYS 61 - HA PRO 98 far 0 99 0 - 6.3-11.6 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 3253 from aliabs.peaks (2.04, 4.55, 62.62 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 poor 8 90 25 35 4.3-8.8 3245/3.6=6, 2.9/10931=5...(10) HB2 GLU 90 - HA PRO 98 far 0 63 0 - 7.7-15.1 Violated in 0 structures by 0.00 A. Peak 3254 from aliabs.peaks (2.06, 4.55, 62.62 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 poor 9 100 25 35 4.3-8.8 3246/3.6=7, 3238/3.6=6...(10) HB3 LYS 61 - HA PRO 98 far 0 65 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 3255 from aliabs.peaks (3.42, 4.55, 62.62 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3256 from aliabs.peaks (3.89, 4.55, 62.62 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3258 from aliabs.peaks (4.55, 2.35, 32.00 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA MET 59 - HB2 PRO 98 far 4 85 5 - 3.3-8.6 HA LEU 97 - HB2 PRO 98 far 0 93 0 - 5.0-6.1 HA ASP 13 - HB2 PRO 98 far 0 81 0 - 7.0-14.6 HA GLU 28 - HB2 PRO 98 far 0 100 0 - 9.4-20.7 HA HIS 14 - HB2 PRO 98 far 0 57 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 3259 from aliabs.peaks (2.35, 2.35, 32.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 3260 from aliabs.peaks (1.95, 2.35, 32.00 ppm; 2.85 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 12 - HB2 PRO 98 far 3 63 5 - 3.2-17.6 HG2 PRO 12 - HB2 PRO 98 far 0 100 0 - 4.4-16.4 HB3 MET 11 - HB2 PRO 98 far 0 95 0 - 6.4-18.8 HB2 LYS 61 - HB2 PRO 98 far 0 99 0 - 7.0-9.5 HB2 ARG 89 - HB2 PRO 98 far 0 87 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3261 from aliabs.peaks (2.04, 2.35, 32.00 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-2.7 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 5 90 5 - 4.9-10.4 HB2 GLU 90 - HB2 PRO 98 far 0 63 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 3262 from aliabs.peaks (2.06, 2.35, 32.00 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 5 100 5 - 4.9-10.4 HB3 LYS 61 - HB2 PRO 98 far 0 65 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 3263 from aliabs.peaks (3.42, 2.35, 32.00 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3264 from aliabs.peaks (3.89, 2.35, 32.00 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3266 from aliabs.peaks (4.55, 1.95, 32.00 ppm; 3.30 A): 1 out of 14 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA MET 59 - HB3 PRO 98 poor 17 85 20 - 2.3-8.5 HA PRO 98 - HB3 MET 11 far 4 82 5 - 4.4-17.6 HA LEU 97 - HB3 MET 11 far 4 71 5 - 3.3-16.8 HA MET 59 - HB3 MET 11 far 3 63 5 - 4.7-16.2 HA ASP 13 - HB3 MET 11 far 3 59 5 - 4.3-7.7 HA LEU 97 - HB3 PRO 98 far 0 93 0 - 4.8-5.5 HA HIS 14 - HB3 MET 11 far 0 40 0 - 5.3-12.2 HA ASP 13 - HB3 PRO 98 far 0 81 0 - 5.6-13.5 HA TYR 115 - HB3 PRO 52 far 0 67 0 - 6.7-8.3 HA GLU 28 - HB3 MET 11 far 0 82 0 - 6.8-26.1 HA GLU 28 - HB2 LYS 34 far 0 74 0 - 7.7-16.0 HA GLU 28 - HB3 PRO 98 far 0 100 0 - 7.9-20.1 HA HIS 14 - HB3 PRO 98 far 0 57 0 - 9.1-16.9 Violated in 0 structures by 0.00 A. Peak 3267 from aliabs.peaks (2.35, 1.95, 32.00 ppm; 2.93 A): 4 out of 9 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 47 + HB3 PRO 52 OK 63 74 90 94 2.6-4.6 ~10674=20, ~10472=19...(33) HB3 GLN 47 + HB3 PRO 52 OK 60 74 85 95 2.4-4.8 ~10674=20, ~10472=19...(34) HG3 MET 11 + HB3 MET 11 OK 48 49 100 99 2.2-3.0 3.0=94, 16/3.0=26...(16) HE2 LYS 123 - HB2 LYS 34 far 7 73 10 - 3.7-22.0 HG3 MET 11 - HB3 PRO 98 far 0 68 0 - 4.5-18.7 HG2 GLN 25 - HB2 LYS 34 far 0 45 0 - 6.2-16.0 HB2 PRO 98 - HB3 MET 11 far 0 82 0 - 6.4-18.8 HG2 GLN 25 - HB3 MET 11 far 0 51 0 - 8.7-19.1 Violated in 0 structures by 0.00 A. Peak 3268 from aliabs.peaks (1.95, 1.95, 32.00 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 73 73 - 100 HB3 PRO 52 + HB3 PRO 52 OK 70 70 - 100 HB2 LYS 34 + HB2 LYS 34 OK 66 66 - 100 Peak 3269 from aliabs.peaks (2.04, 1.95, 32.00 ppm; 3.94 A): 6 out of 13 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 76 76 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 64 64 100 100 1.8-1.8 1.8=100 HB2 GLU 37 + HB2 LYS 34 OK 42 56 85 88 3.5-6.7 ~10918=25, 10766/3.0=25...(16) HA ARG 35 + HB2 LYS 34 OK 35 45 80 97 3.8-5.8 2.8/6176=62, ~6178=27...(25) HB3 GLU 37 - HB2 LYS 34 poor 18 52 40 86 4.1-7.1 ~10918=25, ~10582=25...(13) HB3 GLN 62 - HB3 PRO 98 poor 16 90 35 50 3.3-8.9 4.0/6577=13, 3245/3.0=7...(18) HG3 PRO 98 - HB3 MET 11 far 7 74 10 - 4.9-17.8 HB3 GLN 62 - HB3 MET 11 far 3 68 5 - 3.8-14.0 HB2 PRO 33 - HB2 LYS 34 far 0 72 0 - 5.8-7.6 HG2 PRO 98 - HB3 MET 11 far 0 82 0 - 5.9-16.8 HB2 GLU 90 - HB3 PRO 98 far 0 63 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3270 from aliabs.peaks (2.06, 1.95, 32.00 ppm; 3.78 A): 5 out of 14 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 47 65 75 96 3.8-5.8 2.8/6176=58, ~6178=25...(27) HB3 LYS 34 + HB2 LYS 34 OK 43 43 100 100 1.8-1.8 1.8=100 HB2 LEU 26 - HB2 LYS 34 poor 17 47 45 81 2.5-16.0 3.2/10584=15, 1.8/498=15...(30) HB3 GLN 62 - HB3 PRO 98 poor 12 100 25 48 3.3-8.9 4.0/6577=12, 3246/3.0=7...(17) HG3 PRO 98 - HB3 MET 11 far 8 82 10 - 4.9-17.8 HB3 GLN 62 - HB3 MET 11 far 4 81 5 - 3.8-14.0 HB3 LYS 61 - HB3 PRO 98 far 0 65 0 - 5.7-9.0 HB2 PRO 33 - HB2 LYS 34 far 0 58 0 - 5.8-7.6 HG2 PRO 98 - HB3 MET 11 far 0 74 0 - 5.9-16.8 HB3 LYS 61 - HB3 MET 11 far 0 47 0 - 6.0-11.7 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 3271 from aliabs.peaks (3.42, 1.95, 32.00 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 98 - HB3 MET 11 far 4 82 5 - 4.1-15.3 HB3 PHE 45 - HB3 PRO 52 far 0 43 0 - 9.2-11.9 HB3 TYR 112 - HB2 LYS 34 far 0 64 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 3272 from aliabs.peaks (3.89, 1.95, 32.00 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 98 - HB3 MET 11 far 4 82 5 - 5.5-15.8 HA MET 46 - HB3 PRO 52 far 0 68 0 - 6.4-8.9 HA LEU 72 - HB2 LYS 34 far 0 37 0 - 9.3-20.9 HA2 GLY 143 - HB3 PRO 52 far 0 43 0 - 9.9-29.2 Violated in 0 structures by 0.00 A. Peak 3274 from aliabs.peaks (4.55, 2.04, 27.30 ppm; 3.73 A): 6 out of 12 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=91, 3254/1.8=35...(18) HA LEU 97 + HG2 PRO 98 OK 89 93 95 100 4.1-5.2 3231/2.3=62, 3233/2.3=61...(37) HA PRO 98 + HG3 PRO 98 OK 86 87 100 99 3.9-4.0 3.8=91, 3254/1.8=34...(17) HA LEU 97 + HG3 PRO 98 OK 76 76 100 100 4.2-5.2 3231/2.3=62, 3233/2.3=61...(36) HA MET 59 + HG2 PRO 98 OK 48 85 90 62 2.8-6.6 3232/2.3=16, 3230/2.3=15...(11) HA MET 59 + HG3 PRO 98 OK 33 68 80 60 1.6-6.3 3232/2.3=16, 3230/2.3=15...(13) HA ASP 13 - HG2 PRO 98 far 0 81 0 - 6.1-12.3 HA ASP 13 - HG3 PRO 98 far 0 64 0 - 6.3-13.1 HA HIS 14 - HG3 PRO 98 far 0 44 0 - 7.7-15.9 HA HIS 14 - HG2 PRO 98 far 0 57 0 - 8.5-15.2 HA GLU 28 - HG3 PRO 98 far 0 87 0 - 9.2-19.2 HA GLU 28 - HG2 PRO 98 far 0 100 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 3275 from aliabs.peaks (2.35, 2.04, 27.30 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 53 0 - 6.2-19.3 HG3 MET 11 - HG2 PRO 98 far 0 68 0 - 6.4-18.4 Violated in 0 structures by 0.00 A. Peak 3276 from aliabs.peaks (1.95, 2.04, 27.30 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG2 PRO 12 - HG3 PRO 98 poor 17 86 20 - 2.5-15.2 HG3 PRO 12 - HG3 PRO 98 poor 14 48 30 - 1.5-16.3 HG3 PRO 12 - HG2 PRO 98 poor 13 63 20 - 3.1-15.8 HG2 PRO 12 - HG2 PRO 98 far 10 100 10 - 4.2-14.6 HB3 MET 11 - HG3 PRO 98 far 8 78 10 - 4.9-17.8 HB2 LYS 61 - HG3 PRO 98 far 4 85 5 - 5.4-9.0 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 5.8-9.7 HB3 MET 11 - HG2 PRO 98 far 0 95 0 - 5.9-16.8 Violated in 0 structures by 0.00 A. Peak 3277 from aliabs.peaks (2.04, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 79 79 - 100 Peak 3278 from aliabs.peaks (2.06, 2.04, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HG2 PRO 98 OK 96 96 - 100 HG3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 Reference assignment not found: HG3 PRO 98 - HG2 PRO 98 Peak 3279 from aliabs.peaks (3.42, 2.04, 27.30 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3280 from aliabs.peaks (3.89, 2.04, 27.30 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from aliabs.peaks (4.55, 2.06, 27.30 ppm; 3.80 A): 6 out of 12 assignments used, quality = 1.00: * HA PRO 98 + HG3 PRO 98 OK 99 100 100 99 3.9-4.0 3.8=96, 3254/1.8=35...(17) HA LEU 97 + HG3 PRO 98 OK 93 93 100 100 4.2-5.2 3231/2.3=63, 3233/2.3=63...(36) HA PRO 98 + HG2 PRO 98 OK 86 87 100 99 3.9-4.0 3.8=96, 3254/1.8=36...(18) HA LEU 97 + HG2 PRO 98 OK 76 76 100 100 4.1-5.2 3231/2.3=63, 3233/2.3=63...(37) HA MET 59 + HG3 PRO 98 OK 41 85 80 61 1.6-6.3 3232/2.3=16, 3230/2.3=16...(13) HA MET 59 + HG2 PRO 98 OK 36 68 90 60 2.8-6.6 3232/2.3=16, 3230/2.3=16...(11) HA ASP 13 - HG2 PRO 98 far 0 64 0 - 6.1-12.3 HA ASP 13 - HG3 PRO 98 far 0 81 0 - 6.3-13.1 HA HIS 14 - HG3 PRO 98 far 0 57 0 - 7.7-15.9 HA HIS 14 - HG2 PRO 98 far 0 44 0 - 8.5-15.2 HA GLU 28 - HG3 PRO 98 far 0 100 0 - 9.2-19.2 HA GLU 28 - HG2 PRO 98 far 0 87 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 3283 from aliabs.peaks (2.35, 2.06, 27.30 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 68 0 - 6.2-19.3 HG3 MET 11 - HG2 PRO 98 far 0 53 0 - 6.4-18.4 Violated in 0 structures by 0.00 A. Peak 3284 from aliabs.peaks (1.95, 2.06, 27.30 ppm; 3.22 A): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 HG2 PRO 12 - HG3 PRO 98 far 15 100 15 - 2.5-15.2 HG3 PRO 12 - HG2 PRO 98 poor 10 48 20 - 3.1-15.8 HG3 PRO 12 - HG3 PRO 98 far 9 63 15 - 1.5-16.3 HG2 PRO 12 - HG2 PRO 98 far 9 86 10 - 4.2-14.6 HB3 MET 11 - HG3 PRO 98 far 0 95 0 - 4.9-17.8 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 5.4-9.0 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 5.8-9.7 HB3 MET 11 - HG2 PRO 98 far 0 78 0 - 5.9-16.8 Violated in 0 structures by 0.00 A. Peak 3285 from aliabs.peaks (2.04, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 PRO 98 + HG3 PRO 98 OK 96 96 - 100 HG2 PRO 98 + HG2 PRO 98 OK 87 87 - 100 Reference assignment not found: HG2 PRO 98 - HG3 PRO 98 Peak 3286 from aliabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 79 79 - 100 Peak 3287 from aliabs.peaks (3.42, 2.06, 27.30 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3288 from aliabs.peaks (3.89, 2.06, 27.30 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3291 from aliabs.peaks (4.11, 4.11, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 99 + HA THR 99 OK 100 100 - 100 Peak 3292 from aliabs.peaks (4.27, 4.11, 62.82 ppm; 2.59 A): 2 out of 3 assignments used, quality = 0.99: * HB THR 99 + HA THR 99 OK 99 100 100 99 2.3-2.8 3296=90, 2.1/3301=57...(15) HB THR 92 + HA THR 99 OK 24 89 55 49 3.0-7.1 2.1/10163=23, ~10162=10...(8) HA LEU 95 - HA THR 99 far 0 99 0 - 9.6-12.9 Violated in 8 structures by 0.04 A. Peak 3293 from aliabs.peaks (1.27, 4.11, 62.82 ppm; 2.63 A): 2 out of 5 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.0-3.2 3301=100, 2.1/3296=55...(16) QB ALA 104 + HA THR 99 OK 22 65 85 40 1.7-6.4 10099/10163=15...(9) HB3 LEU 97 - HA THR 99 far 0 100 0 - 4.7-7.3 QG2 THR 102 - HA THR 99 far 0 100 0 - 6.6-9.2 HG2 LYS 61 - HA THR 99 far 0 95 0 - 9.6-14.7 Violated in 8 structures by 0.16 A. Peak 3296 from aliabs.peaks (4.11, 4.27, 68.69 ppm; 2.74 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 99 + HB THR 99 OK 99 100 100 99 2.3-2.8 3292=81, 3301/2.1=63...(15) Violated in 5 structures by 0.01 A. Peak 3297 from aliabs.peaks (4.27, 4.27, 68.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 99 + HB THR 99 OK 100 100 - 100 Peak 3298 from aliabs.peaks (1.27, 4.27, 68.69 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 99 far 10 65 15 - 3.1-8.0 HB3 LEU 97 - HB THR 99 far 5 100 5 - 3.3-8.6 QG2 THR 102 - HB THR 99 far 0 100 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3301 from aliabs.peaks (4.11, 1.27, 21.65 ppm; 2.53 A): 1 out of 1 assignment used, quality = 0.97: * HA THR 99 + QG2 THR 99 OK 97 100 100 97 3.0-3.2 3293=73, 3296/2.1=51...(16) Violated in 20 structures by 0.60 A. Peak 3302 from aliabs.peaks (4.27, 1.27, 21.65 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 92 - QG2 THR 99 far 0 89 0 - 4.6-7.5 HA LEU 95 - QG2 THR 99 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3303 from aliabs.peaks (1.27, 1.27, 21.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 99 + QG2 THR 99 OK 100 100 - 100 Peak 3306 from aliabs.peaks (4.30, 4.30, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 100 + HA SER 100 OK 100 100 - 100 Peak 3307 from aliabs.peaks (3.83, 4.30, 57.98 ppm; 2.64 A): 1 out of 2 assignments used, quality = 0.98: * HB2 SER 100 + HA SER 100 OK 98 100 100 98 2.2-3.0 3311=80, 1.8/3308=62...(13) HA ALA 104 - HA SER 100 far 0 93 0 - 6.4-9.9 Violated in 12 structures by 0.18 A. Peak 3308 from aliabs.peaks (4.01, 4.30, 57.98 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.97: * HB3 SER 100 + HA SER 100 OK 97 100 100 97 2.2-3.0 3.0=71, 1.8/3307=65...(10) HB2 SER 103 - HA SER 100 far 0 100 0 - 7.3-12.1 HB THR 107 - HA SER 100 far 0 90 0 - 9.0-12.3 Violated in 8 structures by 0.12 A. Peak 3311 from aliabs.peaks (4.30, 3.83, 62.85 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 100 + HB2 SER 100 OK 100 100 100 100 2.2-3.0 3307=100, 3308/1.8=75...(14) HA ARG 89 - HB2 SER 100 far 0 100 0 - 8.0-12.2 Violated in 7 structures by 0.01 A. Peak 3312 from aliabs.peaks (3.83, 3.83, 62.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 100 + HB2 SER 100 OK 100 100 - 100 Peak 3313 from aliabs.peaks (4.01, 3.83, 62.85 ppm; 2.64 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 100 + HB2 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB2 SER 100 far 0 90 0 - 9.6-13.5 HB2 SER 103 - HB2 SER 100 far 0 100 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3316 from aliabs.peaks (4.30, 4.01, 62.85 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 140 - HB2 SER 103 far 0 73 0 - 6.7-17.6 HA THR 18 - HA VAL 63 far 0 80 0 - 6.9-15.7 HA LEU 95 - HA VAL 63 far 0 52 0 - 7.0-13.0 HA SER 100 - HB2 SER 103 far 0 76 0 - 7.3-12.1 HA ARG 140 - HB3 SER 138 far 0 77 0 - 7.5-8.0 HA ARG 89 - HB2 SER 103 far 0 76 0 - 7.7-12.5 HA ARG 140 - HB2 SER 138 far 0 73 0 - 7.8-8.4 HA ARG 89 - HB3 SER 100 far 0 100 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 3317 from aliabs.peaks (3.83, 4.01, 62.85 ppm; 2.66 A): 1 out of 11 assignments used, quality = 1.00: * HB2 SER 100 + HB3 SER 100 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 104 - HB2 SER 103 far 0 66 0 - 4.5-5.4 HA ALA 104 - HB3 SER 100 far 0 93 0 - 7.6-10.0 HA ALA 104 - HA VAL 63 far 0 82 0 - 7.6-12.0 HA GLN 133 - HB3 SER 138 far 0 75 0 - 7.9-9.3 HA GLN 133 - HB2 SER 138 far 0 72 0 - 7.9-10.2 HA THR 110 - HB3 SER 138 far 0 68 0 - 8.4-12.1 HA LEU 66 - HA VAL 63 far 0 90 0 - 8.7-9.8 HA THR 110 - HB2 SER 103 far 0 65 0 - 9.1-11.5 HA THR 110 - HB2 SER 138 far 0 65 0 - 9.2-13.3 HB2 SER 100 - HB2 SER 103 far 0 76 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3318 from aliabs.peaks (4.01, 4.01, 62.85 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 SER 100 + HB3 SER 100 OK 100 100 - 100 HA VAL 63 + HA VAL 63 OK 87 87 - 100 HB2 SER 103 + HB2 SER 103 OK 76 76 - 100 HB3 SER 138 + HB3 SER 138 OK 70 70 - 100 HB2 SER 138 + HB2 SER 138 OK 65 65 - 100 Peak 3321 from aliabs.peaks (4.21, 4.21, 60.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ILE 101 + HA ILE 101 OK 100 100 - 100 HA PHE 45 + HA PHE 45 OK 98 98 - 100 HA PHE 43 + HA PHE 43 OK 65 65 - 100 Peak 3322 from aliabs.peaks (1.90, 4.21, 60.96 ppm; 3.47 A): 2 out of 13 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 48 + HA PHE 45 OK 52 57 100 90 2.8-4.3 3035=34, 3.8/6431=31...(11) HB2 MET 59 - HA ILE 101 far 5 99 5 - 4.6-10.1 HG3 PRO 12 - HA ILE 101 far 0 85 0 - 5.6-20.0 HB2 PRO 118 - HA PHE 45 far 0 65 0 - 7.2-13.5 HB2 GLN 62 - HA ILE 101 far 0 99 0 - 7.3-14.2 HB3 LYS 48 - HA PHE 43 far 0 39 0 - 7.6-10.1 HB3 ARG 89 - HA ILE 101 far 0 100 0 - 8.6-13.5 HB3 GLN 111 - HA PHE 43 far 0 75 0 - 8.8-12.3 HB3 LYS 24 - HA ILE 101 far 0 99 0 - 9.0-21.3 HB3 LYS 93 - HA ILE 101 far 0 95 0 - 9.3-16.1 HB2 PRO 118 - HA PHE 43 far 0 45 0 - 9.7-13.6 HB2 ARG 89 - HA ILE 101 far 0 60 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3323 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.08 A): 3 out of 11 assignments used, quality = 1.00: QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-4.1 3361=88, 2.1/3324=57...(38) * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.1-3.1 3.2=90, 3.1/3361=44...(43) HB3 LEU 42 + HA PHE 43 OK 35 51 90 77 3.6-5.5 6327/2.8=25, ~6326=20...(14) QD1 LEU 97 - HA ILE 101 far 15 100 15 - 4.3-10.5 HB3 LEU 42 - HA PHE 45 far 0 73 0 - 7.1-8.2 QD1 LEU 64 - HA ILE 101 far 0 73 0 - 7.6-11.9 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 7.8-11.0 HB2 LEU 64 - HA ILE 101 far 0 65 0 - 8.7-13.1 QD1 LEU 64 - HA PHE 43 far 0 49 0 - 9.2-13.0 QG2 ILE 136 - HA PHE 43 far 0 76 0 - 9.4-14.6 QG2 ILE 56 - HA ILE 101 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3324 from aliabs.peaks (1.23, 4.21, 60.96 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + HA ILE 101 OK 100 100 100 100 2.0-3.9 3345=73, 1.8/3353=67...(29) QG2 THR 107 - HA ILE 101 far 0 90 0 - 5.9-9.2 HG2 LYS 61 - HA ILE 101 far 0 76 0 - 6.7-13.0 HD3 LYS 123 - HA PHE 45 far 0 98 0 - 8.2-14.3 HG3 LYS 61 - HA ILE 101 far 0 57 0 - 8.3-12.7 Violated in 12 structures by 0.19 A. Peak 3325 from aliabs.peaks (1.49, 4.21, 60.96 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-4.2 3353=100, 1.8/3324=78...(29) HB3 LEU 66 - HA PHE 43 far 0 45 0 - 6.7-10.3 HD3 LYS 114 - HA PHE 43 far 0 76 0 - 8.3-12.8 HB2 LYS 123 - HA PHE 43 far 0 53 0 - 9.6-14.1 HB2 LYS 123 - HA PHE 45 far 0 75 0 - 9.6-15.5 HG3 PRO 57 - HA ILE 101 far 0 65 0 - 9.9-14.9 Violated in 8 structures by 0.14 A. Peak 3326 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.13 A): 3 out of 11 assignments used, quality = 1.00: * QD1 ILE 101 + HA ILE 101 OK 100 100 100 100 2.4-4.1 3361=92, 2.1/3324=59...(38) QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.1-3.1 3.2=94, 3.1/3361=45...(44) HB3 LEU 42 + HA PHE 43 OK 33 47 90 78 3.6-5.5 6327/2.8=24, ~6326=21...(14) QD1 LEU 97 - HA ILE 101 far 15 100 15 - 4.3-10.5 HB3 LEU 42 - HA PHE 45 far 0 68 0 - 7.1-8.2 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 7.6-11.9 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 7.8-11.0 HB2 LEU 64 - HA ILE 101 far 0 71 0 - 8.7-13.1 QD1 LEU 64 - HA PHE 43 far 0 45 0 - 9.2-13.0 QG2 ILE 136 - HA PHE 43 far 0 77 0 - 9.4-14.6 QG2 ILE 56 - HA ILE 101 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3329 from aliabs.peaks (4.21, 1.90, 37.21 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 101 + HB ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 102 + HB ILE 101 OK 21 100 25 85 4.2-6.1 9189/2.1=27...(22) HB THR 102 - HB ILE 101 far 12 83 15 - 3.9-7.1 HA LYS 93 - HB ILE 101 far 0 97 0 - 6.3-14.6 HA TRP 88 - HB ILE 101 far 0 68 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 3330 from aliabs.peaks (1.90, 1.90, 37.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 101 + HB ILE 101 OK 100 100 - 100 Peak 3331 from aliabs.peaks (0.89, 1.90, 37.21 ppm; 2.61 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HB ILE 101 OK 99 100 100 99 2.1-3.2 3362=58, 3361/3.0=32...(44) QD1 LEU 97 - HB ILE 101 poor 20 100 20 - 1.6-10.1 QD1 LEU 64 - HB ILE 101 far 0 73 0 - 5.7-10.3 HB2 LEU 64 - HB ILE 101 far 0 65 0 - 6.7-11.2 QG2 ILE 56 - HB ILE 101 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3332 from aliabs.peaks (1.23, 1.90, 37.21 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + HB ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 107 - HB ILE 101 far 5 90 5 - 4.1-7.4 HG2 LYS 61 - HB ILE 101 far 0 76 0 - 7.9-12.9 HG3 LYS 61 - HB ILE 101 far 0 57 0 - 8.1-12.2 HG12 ILE 58 - HB ILE 101 far 0 98 0 - 9.0-13.6 HG13 ILE 58 - HB ILE 101 far 0 92 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3333 from aliabs.peaks (1.49, 1.90, 37.21 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HB ILE 101 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HB ILE 101 far 0 65 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 3334 from aliabs.peaks (0.89, 1.90, 37.21 ppm; 3.01 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-3.2 3.2=81, 3361/3.0=44...(48) QD1 LEU 97 + HB ILE 101 OK 24 100 30 79 1.6-10.1 ~10179=16, 10132=11...(30) QD1 LEU 64 - HB ILE 101 far 0 68 0 - 5.7-10.3 HB2 LEU 64 - HB ILE 101 far 0 71 0 - 6.7-11.2 QG2 ILE 56 - HB ILE 101 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3337 from aliabs.peaks (4.21, 0.89, 17.24 ppm; 2.56 A): 2 out of 13 assignments used, quality = 0.99: * HA ILE 101 + QG2 ILE 101 OK 98 100 100 98 2.1-3.1 3.2=51, 3361/3.1=29...(44) HA THR 102 + QG2 ILE 101 OK 28 100 40 71 3.5-5.8 3.0/3343=16, 9189=15...(20) HB THR 102 - QG2 ILE 101 far 4 83 5 - 4.0-6.0 HA ALA 134 - QG2 ILE 136 far 0 69 0 - 5.9-6.3 HA LYS 93 - QG2 ILE 101 far 0 97 0 - 6.4-11.2 HA ARG 141 - QG2 ILE 136 far 0 42 0 - 7.0-7.4 HA PHE 67 - QG2 ILE 56 far 0 97 0 - 7.5-10.9 HA PHE 43 - QG2 ILE 56 far 0 91 0 - 7.8-11.0 HA LYS 93 - QG2 ILE 56 far 0 97 0 - 8.0-12.4 HA TRP 88 - QG2 ILE 101 far 0 68 0 - 8.5-12.0 HA PHE 43 - QG2 ILE 136 far 0 58 0 - 9.4-14.6 HA TRP 88 - QG2 ILE 136 far 0 40 0 - 9.6-13.0 HA ILE 101 - QG2 ILE 56 far 0 100 0 - 9.9-14.1 Violated in 6 structures by 0.08 A. Peak 3338 from aliabs.peaks (1.90, 0.89, 17.24 ppm; 2.50 A): 4 out of 30 assignments used, quality = 1.00: * HB ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 + QG2 ILE 136 OK 34 45 90 83 3.2-4.0 2.9/11575=23...(36) HB3 ARG 140 + QG2 ILE 136 OK 25 62 50 82 3.8-4.1 2.9/11575=23...(32) HB2 MET 59 + QG2 ILE 101 OK 20 99 30 69 1.9-6.6 3.0/10140=12...(27) HB3 GLN 111 - QG2 ILE 56 far 10 99 10 - 3.5-5.6 HB3 LYS 24 - QG2 ILE 56 far 5 99 5 - 2.4-10.5 HG3 PRO 12 - QG2 ILE 101 far 4 85 5 - 1.9-16.3 HG13 ILE 83 - QG2 ILE 136 far 2 42 5 - 3.9-7.8 HG3 PRO 12 - QG2 ILE 56 far 0 84 0 - 4.8-14.3 HB2 MET 59 - QG2 ILE 56 far 0 98 0 - 4.9-7.4 HB2 GLN 62 - QG2 ILE 101 far 0 99 0 - 4.9-10.7 HB2 LYS 36 - QG2 ILE 56 far 0 59 0 - 5.3-13.3 HB3 LEU 69 - QG2 ILE 56 far 0 100 0 - 5.6-8.1 HB3 LYS 24 - QG2 ILE 101 far 0 99 0 - 5.8-16.7 HB3 ARG 141 - QG2 ILE 136 far 0 57 0 - 6.6-7.3 HB2 GLN 62 - QG2 ILE 56 far 0 99 0 - 6.8-8.4 HB3 GLN 111 - QG2 ILE 101 far 0 99 0 - 7.5-11.3 QE MET 68 - QG2 ILE 56 far 0 96 0 - 7.7-11.1 HB2 PRO 118 - QG2 ILE 136 far 0 40 0 - 7.7-12.3 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.8-11.0 HB3 GLN 111 - QG2 ILE 136 far 0 67 0 - 7.9-9.8 HB2 LYS 86 - QG2 ILE 101 far 0 87 0 - 8.0-12.8 HB3 LYS 93 - QG2 ILE 101 far 0 95 0 - 8.3-12.6 HB2 ARG 89 - QG2 ILE 101 far 0 60 0 - 8.3-12.2 HB2 LYS 86 - QG2 ILE 136 far 0 54 0 - 8.3-13.1 HB3 LEU 69 - QG2 ILE 101 far 0 100 0 - 8.4-13.7 HB ILE 101 - QG2 ILE 56 far 0 100 0 - 8.8-12.5 HB3 LYS 93 - QG2 ILE 56 far 0 94 0 - 9.7-14.0 HB3 LEU 69 - QG2 ILE 136 far 0 69 0 - 9.7-12.5 HB3 LYS 48 - QG2 ILE 136 far 0 34 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3339 from aliabs.peaks (0.89, 0.89, 17.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 69 69 - 100 Peak 3340 from aliabs.peaks (1.23, 0.89, 17.24 ppm; 2.80 A): 2 out of 13 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 1.9-3.2 3.2=68, 1.8/3341=49...(42) QG2 THR 107 + QG2 ILE 101 OK 24 90 45 59 2.7-6.5 2.1/10429=13...(16) HG12 ILE 58 - QG2 ILE 56 poor 20 98 20 - 1.9-6.2 HG13 ILE 58 - QG2 ILE 56 far 9 91 10 - 3.3-7.0 QG2 THR 107 - QG2 ILE 56 far 0 90 0 - 4.3-6.3 HG2 LYS 61 - QG2 ILE 101 far 0 76 0 - 5.2-10.5 HG3 LYS 61 - QG2 ILE 101 far 0 57 0 - 5.4-10.6 QG2 THR 107 - QG2 ILE 136 far 0 57 0 - 6.9-8.9 HG12 ILE 58 - QG2 ILE 101 far 0 98 0 - 6.9-10.6 HG13 ILE 58 - QG2 ILE 101 far 0 92 0 - 7.1-11.0 HG12 ILE 101 - QG2 ILE 56 far 0 100 0 - 7.8-11.8 HG2 LYS 61 - QG2 ILE 56 far 0 75 0 - 8.1-12.0 HG3 LYS 61 - QG2 ILE 56 far 0 57 0 - 9.3-11.8 Violated in 7 structures by 0.12 A. Peak 3341 from aliabs.peaks (1.49, 0.89, 17.24 ppm; 2.79 A): 2 out of 12 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=67, 1.8/3340=52...(42) HG3 PRO 57 + QG2 ILE 56 OK 57 65 100 87 2.6-3.6 1.8/10621=33...(23) HB3 LEU 66 - QG2 ILE 56 far 10 67 15 - 3.9-7.7 HD3 LYS 114 - QG2 ILE 136 lone 2 69 30 10 2.8-9.1 3800/2.3=4, 3.0/9676=2...(4) HD3 LYS 114 - QG2 ILE 56 far 0 100 0 - 5.2-12.0 HB3 LEU 29 - QG2 ILE 56 far 0 98 0 - 5.7-9.9 HG3 PRO 57 - QG2 ILE 101 far 0 65 0 - 6.2-10.7 QB ALA 134 - QG2 ILE 136 far 0 65 0 - 6.2-6.5 HG13 ILE 101 - QG2 ILE 56 far 0 100 0 - 7.7-11.1 HG3 LYS 86 - QG2 ILE 136 far 0 34 0 - 8.6-13.1 HG3 LYS 86 - QG2 ILE 101 far 0 60 0 - 8.9-15.3 HG2 LYS 34 - QG2 ILE 56 far 0 91 0 - 9.7-16.3 Violated in 1 structures by 0.01 A. Peak 3342 from aliabs.peaks (0.89, 0.89, 17.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + QG2 ILE 101 OK 100 100 - 100 QG2 ILE 56 + QG2 ILE 56 OK 100 100 - 100 QG2 ILE 136 + QG2 ILE 136 OK 69 69 - 100 Reference assignment not found: QD1 ILE 101 - QG2 ILE 101 Peak 3345 from aliabs.peaks (4.21, 1.23, 27.13 ppm; 3.36 A): 2 out of 7 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.0-3.9 3324=100, 3353/1.8=69...(29) HA THR 102 + HG12 ILE 101 OK 29 100 35 83 4.2-7.3 9189/3.2=24...(15) HB THR 102 - HG12 ILE 101 far 8 83 10 - 4.4-7.9 HA LYS 93 - HG12 ILE 101 far 0 97 0 - 5.3-14.4 HA PHE 67 - HD3 LYS 123 far 0 92 0 - 7.3-13.3 HA PHE 45 - HD3 LYS 123 far 0 96 0 - 8.2-14.3 HA TRP 88 - HG12 ILE 101 far 0 68 0 - 9.5-14.3 Violated in 10 structures by 0.10 A. Peak 3346 from aliabs.peaks (1.90, 1.23, 27.13 ppm; 3.38 A): 2 out of 11 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 59 + HG12 ILE 101 OK 36 99 40 92 1.9-8.2 3362/2.1=28, 3354/1.8=23...(32) HG3 PRO 12 - HG12 ILE 101 far 8 85 10 - 4.5-19.3 HB2 GLN 62 - HG12 ILE 101 far 5 99 5 - 4.3-13.3 HB3 LYS 24 - HG12 ILE 101 far 0 99 0 - 6.3-20.1 HB2 PRO 118 - HD3 LYS 123 far 0 62 0 - 7.1-14.1 HB3 LYS 93 - HG12 ILE 101 far 0 95 0 - 7.2-16.1 HB3 ARG 89 - HG12 ILE 101 far 0 100 0 - 8.0-13.8 HB2 ARG 89 - HG12 ILE 101 far 0 60 0 - 9.2-15.1 HB3 GLN 111 - HG12 ILE 101 far 0 99 0 - 9.4-12.4 HB2 LYS 86 - HG12 ILE 101 far 0 87 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 3347 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.07 A): 3 out of 7 assignments used, quality = 1.00: QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-3.2 3.2=90, 3341/1.8=58...(43) QD1 LEU 97 + HG12 ILE 101 OK 26 100 30 88 3.6-9.0 ~10179=26, ~10178=15...(29) QD1 LEU 64 - HG12 ILE 101 far 0 73 0 - 5.0-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 70 0 - 5.7-10.8 HB2 LEU 64 - HG12 ILE 101 far 0 65 0 - 5.8-10.3 QG2 ILE 56 - HG12 ILE 101 far 0 100 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 3348 from aliabs.peaks (1.23, 1.23, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 101 + HG12 ILE 101 OK 100 100 - 100 HD3 LYS 123 + HD3 LYS 123 OK 96 96 - 100 Peak 3349 from aliabs.peaks (1.49, 1.23, 27.13 ppm; 2.69 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 + HD3 LYS 123 OK 68 72 100 94 2.5-3.8 3.7=38, 3.0/4101=32...(21) HG2 LYS 34 - HD3 LYS 123 far 0 86 0 - 7.0-24.1 HG3 PRO 57 - HG12 ILE 101 far 0 65 0 - 7.6-11.9 HB3 LEU 66 - HD3 LYS 123 far 0 62 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 3350 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.15 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 1.9-3.2 3.2=96, 3341/1.8=60...(43) QD1 LEU 97 + HG12 ILE 101 OK 27 100 30 90 3.6-9.0 ~10179=28, ~10178=16...(29) QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 5.0-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 65 0 - 5.7-10.8 HB2 LEU 64 - HG12 ILE 101 far 0 71 0 - 5.8-10.3 QG2 ILE 56 - HG12 ILE 101 far 0 100 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 3353 from aliabs.peaks (4.21, 1.49, 27.13 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.4-4.2 3325=93, 3324/1.8=75...(29) HA THR 102 - HG13 ILE 101 far 5 100 5 - 4.3-7.2 HB THR 102 - HG13 ILE 101 far 0 83 0 - 5.9-8.2 HA LYS 93 - HG13 ILE 101 far 0 97 0 - 6.0-12.9 HA TRP 88 - HG13 ILE 101 far 0 68 0 - 9.7-13.8 Violated in 8 structures by 0.17 A. Peak 3354 from aliabs.peaks (1.90, 1.49, 27.13 ppm; 3.18 A): 2 out of 9 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 59 + HG13 ILE 101 OK 43 99 50 86 2.7-8.0 3362/2.1=25, 3346/1.8=17...(32) HG3 PRO 12 - HG13 ILE 101 far 8 85 10 - 2.9-17.8 HB2 GLN 62 - HG13 ILE 101 far 0 99 0 - 5.0-12.6 HB3 LYS 93 - HG13 ILE 101 far 0 95 0 - 6.8-14.8 HB3 LYS 24 - HG13 ILE 101 far 0 99 0 - 7.0-18.9 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 7.2-13.1 HB2 ARG 89 - HG13 ILE 101 far 0 60 0 - 7.8-14.4 HB3 GLN 111 - HG13 ILE 101 far 0 99 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 3355 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 * QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=85, 3340/1.8=60...(40) QD1 LEU 97 - HG13 ILE 101 far 15 100 15 - 3.3-7.8 QD1 LEU 64 - HG13 ILE 101 far 0 73 0 - 5.7-10.2 HB2 LEU 64 - HG13 ILE 101 far 0 65 0 - 6.0-10.0 QG2 ILE 56 - HG13 ILE 101 far 0 100 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 3356 from aliabs.peaks (1.23, 1.49, 27.13 ppm; 2.65 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 107 - HG13 ILE 101 far 5 90 5 - 4.0-8.5 HG2 LYS 61 - HG13 ILE 101 far 0 76 0 - 6.0-12.9 HG3 LYS 61 - HG13 ILE 101 far 0 57 0 - 7.6-12.8 HG12 ILE 58 - HG13 ILE 101 far 0 98 0 - 9.4-13.7 HG13 ILE 58 - HG13 ILE 101 far 0 92 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3357 from aliabs.peaks (1.49, 1.49, 27.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 101 + HG13 ILE 101 OK 100 100 - 100 Peak 3358 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=87, 3340/1.8=60...(40) QD1 LEU 97 - HG13 ILE 101 far 15 100 15 - 3.3-7.8 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 5.7-10.2 HB2 LEU 64 - HG13 ILE 101 far 0 71 0 - 6.0-10.0 QG2 ILE 56 - HG13 ILE 101 far 0 100 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 3361 from aliabs.peaks (4.21, 0.89, 13.44 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.4-4.1 3324/2.1=62, 3353/2.1=59...(38) HA THR 102 - QD1 ILE 101 far 10 100 10 - 4.6-6.5 HA LYS 93 - QD1 ILE 101 far 5 97 5 - 4.1-11.1 HB THR 102 - QD1 ILE 101 far 4 83 5 - 4.2-7.3 HA TRP 88 - QD1 ILE 101 far 0 68 0 - 6.6-11.0 Violated in 17 structures by 0.51 A. Peak 3362 from aliabs.peaks (1.90, 0.89, 13.44 ppm; 2.97 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-3.2 3.2=78, 3.0/3361=42...(49) HB2 MET 59 + QD1 ILE 101 OK 58 99 65 90 1.7-6.8 4.8/10177=22...(37) HG3 PRO 12 - QD1 ILE 101 far 13 85 15 - 2.1-14.6 HB3 LYS 24 - QD1 ILE 101 far 5 99 5 - 4.0-15.0 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 4.6-11.3 HB3 LYS 93 - QD1 ILE 101 far 0 95 0 - 4.7-12.5 HB2 GLN 62 - QD1 ILE 101 far 0 99 0 - 4.7-10.1 HB2 ARG 89 - QD1 ILE 101 far 0 60 0 - 5.6-12.3 HB3 GLN 111 - QD1 ILE 101 far 0 99 0 - 6.5-10.5 HB3 LEU 69 - QD1 ILE 101 far 0 100 0 - 7.8-11.6 QE MET 68 - QD1 ILE 101 far 0 97 0 - 8.2-12.7 HB2 LYS 86 - QD1 ILE 101 far 0 87 0 - 9.0-12.7 Violated in 2 structures by 0.01 A. Peak 3363 from aliabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Reference assignment not found: QG2 ILE 101 - QD1 ILE 101 Peak 3364 from aliabs.peaks (1.23, 0.89, 13.44 ppm; 2.71 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 107 + QD1 ILE 101 OK 35 90 70 56 2.6-6.2 2.1/9179=14, 9245=12...(16) HG2 LYS 61 - QD1 ILE 101 far 0 76 0 - 5.5-10.4 HG3 LYS 61 - QD1 ILE 101 far 0 57 0 - 6.6-10.6 HG12 ILE 58 - QD1 ILE 101 far 0 98 0 - 6.8-11.2 HG13 ILE 58 - QD1 ILE 101 far 0 92 0 - 7.0-11.6 HB3 LEU 87 - QD1 ILE 101 far 0 100 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 3365 from aliabs.peaks (1.49, 0.89, 13.44 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 57 - QD1 ILE 101 far 0 65 0 - 5.3-8.4 HD3 LYS 114 - QD1 ILE 101 far 0 100 0 - 9.2-15.6 HB3 LEU 29 - QD1 ILE 101 far 0 98 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 3366 from aliabs.peaks (0.89, 0.89, 13.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 101 + QD1 ILE 101 OK 100 100 - 100 Peak 3369 from aliabs.peaks (4.21, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 102 + HA THR 102 OK 100 100 - 100 Peak 3370 from aliabs.peaks (4.23, 4.21, 63.05 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HA THR 102 + HA THR 102 OK 87 87 - 100 Reference assignment not found: HB THR 102 - HA THR 102 Peak 3371 from aliabs.peaks (1.27, 4.21, 63.05 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.81: * QG2 THR 102 + HA THR 102 OK 81 100 100 81 2.1-3.2 3.2=70, 10187/10186=19...(8) QB ALA 104 - HA THR 102 far 3 68 5 - 4.1-7.0 HB3 LEU 97 - HA THR 102 far 0 100 0 - 6.4-13.3 QG2 THR 99 - HA THR 102 far 0 100 0 - 7.3-8.9 Violated in 19 structures by 0.30 A. Peak 3374 from aliabs.peaks (4.21, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: HB THR 102 + HB THR 102 OK 87 87 - 100 Reference assignment not found: HA THR 102 - HB THR 102 Peak 3375 from aliabs.peaks (4.23, 4.23, 69.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 102 + HB THR 102 OK 100 100 - 100 Peak 3376 from aliabs.peaks (1.27, 4.23, 69.08 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 102 + HB THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 104 - HB THR 102 far 0 68 0 - 5.7-7.9 HB3 LEU 97 - HB THR 102 far 0 100 0 - 8.5-13.6 QG2 THR 99 - HB THR 102 far 0 100 0 - 8.6-10.5 HG2 LYS 61 - HB THR 102 far 0 93 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 3379 from aliabs.peaks (4.21, 1.27, 22.25 ppm; 5.98 A): 3 out of 4 assignments used, quality = 1.00: * HA THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-3.2 3.2=100 HA ILE 101 + QG2 THR 102 OK 99 100 100 99 3.4-4.8 3.2/9191=49...(16) HB THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-2.1 2.1=100 HA LYS 93 - QG2 THR 102 far 0 99 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3380 from aliabs.peaks (4.23, 1.27, 22.25 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: * HB THR 102 + QG2 THR 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 102 + QG2 THR 102 OK 87 87 100 100 2.1-3.2 3.2=100 HA ILE 101 + QG2 THR 102 OK 70 83 100 84 3.4-4.8 3.2/9191=28...(14) HB THR 92 - QG2 THR 102 far 0 87 0 - 7.1-11.3 HA LYS 93 - QG2 THR 102 far 0 97 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3381 from aliabs.peaks (1.27, 1.27, 22.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 102 + QG2 THR 102 OK 100 100 - 100 Peak 3384 from aliabs.peaks (4.47, 4.47, 57.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 103 + HA SER 103 OK 100 100 - 100 HA ASP 41 + HA ASP 41 OK 81 81 - 100 Peak 3385 from aliabs.peaks (4.01, 4.47, 57.87 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HA SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 107 - HA SER 103 far 0 90 0 - 4.8-7.0 HA GLU 37 - HA ASP 41 far 0 71 0 - 5.0-7.7 HB3 SER 100 - HA SER 103 far 0 100 0 - 6.7-11.8 HA LYS 123 - HA ASP 41 far 0 64 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 3386 from aliabs.peaks (3.96, 4.47, 57.87 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 106 - HA SER 103 far 0 99 0 - 4.8-7.0 HA ALA 60 - HA SER 103 far 0 100 0 - 7.2-11.7 HA LYS 86 - HA SER 103 far 0 92 0 - 8.5-11.1 HA3 GLY 143 - HA SER 103 far 0 100 0 - 9.4-20.4 Violated in 0 structures by 0.00 A. Peak 3389 from aliabs.peaks (4.47, 4.01, 62.40 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 103 + HB2 SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 137 - HB3 SER 138 far 0 50 0 - 5.6-6.2 HA ASP 137 - HB2 SER 138 far 0 48 0 - 5.6-6.6 HA SER 103 - HB3 SER 100 far 0 76 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 3390 from aliabs.peaks (4.01, 4.01, 62.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 SER 103 + HB2 SER 103 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 76 76 - 100 HA VAL 63 + HA VAL 63 OK 63 63 - 100 HB3 SER 138 + HB3 SER 138 OK 43 43 - 100 HB2 SER 138 + HB2 SER 138 OK 39 39 - 100 Peak 3391 from aliabs.peaks (3.96, 4.01, 62.40 ppm; 2.50 A): 1 out of 16 assignments used, quality = 1.00: * HB3 SER 103 + HB2 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 60 - HB3 SER 100 far 4 75 5 - 3.7-11.1 HA PHE 106 - HB2 SER 103 far 0 99 0 - 4.3-6.0 HA ALA 60 - HB2 SER 103 far 0 100 0 - 5.6-13.4 HA LEU 29 - HA VAL 63 far 0 54 0 - 6.6-12.2 HA3 GLY 143 - HB2 SER 138 far 0 48 0 - 6.6-12.1 HA ALA 60 - HA VAL 63 far 0 66 0 - 7.0-9.1 HA LYS 86 - HB2 SER 103 far 0 92 0 - 7.1-12.4 HA3 GLY 94 - HA VAL 63 far 0 66 0 - 7.8-15.5 HA3 GLY 143 - HB2 SER 103 far 0 100 0 - 8.0-18.8 HA3 GLY 143 - HB3 SER 138 far 0 50 0 - 8.1-12.8 HA LYS 86 - HB3 SER 138 far 0 42 0 - 8.8-12.6 HA LYS 86 - HB2 SER 138 far 0 39 0 - 9.0-13.3 HB3 SER 103 - HB3 SER 100 far 0 76 0 - 9.1-13.1 HA PHE 106 - HB3 SER 138 far 0 48 0 - 9.6-12.4 HA PHE 106 - HB2 SER 138 far 0 45 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3394 from aliabs.peaks (4.47, 3.96, 62.40 ppm; 2.80 A): 1 out of 1 assignment used, quality = 0.85: * HA SER 103 + HB3 SER 103 OK 85 100 100 85 2.2-3.0 3.0=80, 10186/10152=12...(4) Violated in 6 structures by 0.04 A. Peak 3395 from aliabs.peaks (4.01, 3.96, 62.40 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 103 + HB3 SER 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 107 - HB3 SER 103 far 0 90 0 - 4.3-7.8 HB3 SER 100 - HB3 SER 103 far 0 100 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 3396 from aliabs.peaks (3.96, 3.96, 62.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 103 + HB3 SER 103 OK 100 100 - 100 Peak 3399 from aliabs.peaks (3.85, 3.85, 54.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 104 + HA ALA 104 OK 100 100 - 100 HA MET 68 + HA MET 68 OK 58 58 - 100 Peak 3400 from aliabs.peaks (1.29, 3.85, 54.97 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 104 + HA ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 24 - HA MET 68 poor 15 61 25 - 3.5-14.4 QG2 THR 102 - HA ALA 104 far 10 68 15 - 3.8-7.1 QG2 THR 99 - HA ALA 104 far 0 65 0 - 6.2-9.6 HG3 LYS 24 - HA ALA 104 far 0 97 0 - 6.6-21.4 Violated in 0 structures by 0.00 A. Peak 3403 from aliabs.peaks (4.03, 3.85, 54.97 ppm; 3.79 A): 3 out of 11 assignments used, quality = 1.00: * HB THR 107 + HA ALA 104 OK 100 100 100 100 2.2-3.6 3453=100, 9203/2.1=68...(16) HB2 SER 103 + HA ALA 104 OK 58 90 85 76 4.5-5.4 ~9205=26, ~9205=24...(11) HA LEU 69 + HA MET 68 OK 48 49 100 98 4.8-5.0 4.9=46, ~6677=26...(29) HA LYS 24 - HA MET 68 poor 10 42 25 - 4.6-13.4 HA GLN 25 - HA MET 68 far 0 33 0 - 5.5-11.8 HB3 SER 100 - HA ALA 104 far 0 90 0 - 7.6-10.0 HA VAL 63 - HA ALA 104 far 0 99 0 - 7.6-12.0 HD2 PRO 33 - HA MET 68 far 0 40 0 - 8.7-15.3 HA LYS 24 - HA ALA 104 far 0 73 0 - 8.9-19.1 HA LEU 69 - HA ALA 104 far 0 83 0 - 9.2-11.3 HA GLN 25 - HA ALA 104 far 0 60 0 - 9.8-16.4 Violated in 0 structures by 0.00 A. Peak 3405 from aliabs.peaks (3.85, 1.29, 18.45 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 104 + QB ALA 104 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 100 - QB ALA 104 far 0 93 0 - 5.2-8.0 HA LEU 66 - QB ALA 104 far 0 99 0 - 9.3-11.1 HA THR 110 - QB ALA 104 far 0 60 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3406 from aliabs.peaks (1.29, 1.29, 18.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 104 + QB ALA 104 OK 100 100 - 100 Peak 3409 from aliabs.peaks (3.10, 3.10, 54.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 105 + HA ALA 105 OK 100 100 - 100 Peak 3410 from aliabs.peaks (1.13, 3.10, 54.99 ppm; 2.99 A): 2 out of 3 assignments used, quality = 1.00: * QB ALA 105 + HA ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 92 + HA ALA 105 OK 46 71 95 69 2.7-4.7 9011=25, 9197/9198=17...(11) HG LEU 64 - HA ALA 105 far 0 89 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 3413 from aliabs.peaks (0.93, 3.10, 54.99 ppm; 5.53 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 4.1-5.5 1.8/10398=87...(18) QG2 ILE 91 + HA ALA 105 OK 66 89 85 87 5.7-7.7 ~8968=30, 3487/10398=27...(12) HB2 LEU 64 - HA ALA 105 far 0 97 0 - 7.9-10.9 QG2 VAL 63 - HA ALA 105 far 0 68 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3414 from aliabs.peaks (1.19, 3.10, 54.99 ppm; 4.70 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 108 + HA ALA 105 OK 100 100 100 100 2.6-5.5 10398=73, 3.2/9260=69...(15) QG2 THR 107 + HA ALA 105 OK 56 76 85 87 4.6-6.5 4.4/10196=36...(11) QD1 LEU 69 + HA ALA 105 OK 38 96 55 72 4.8-8.4 3512/9260=19...(11) HB2 LEU 72 - HA ALA 105 far 0 97 0 - 8.5-11.8 HG2 LYS 76 - HA ALA 105 far 0 68 0 - 9.5-12.5 QD1 LEU 26 - HA ALA 105 far 0 100 0 - 9.9-14.9 Violated in 4 structures by 0.02 A. Peak 3416 from aliabs.peaks (3.10, 1.13, 17.85 ppm; 2.60 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 105 + QB ALA 105 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 ARG 145 - QB ALA 105 far 14 97 15 - 2.4-19.9 HD3 ARG 145 - QB ALA 105 far 10 96 10 - 1.8-20.8 HD2 ARG 109 - QB ALA 105 far 0 99 0 - 4.3-8.4 HB3 PHE 106 - QB ALA 105 far 0 87 0 - 4.8-5.4 HB3 ASN 96 - QB ALA 105 far 0 96 0 - 5.9-13.9 HA VAL 80 - QB ALA 105 far 0 65 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3417 from aliabs.peaks (1.13, 1.13, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 105 + QB ALA 105 OK 100 100 - 100 Peak 3420 from aliabs.peaks (3.95, 3.95, 60.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 106 + HA PHE 106 OK 100 100 - 100 Peak 3421 from aliabs.peaks (2.95, 3.95, 60.28 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HA PHE 106 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3422 from aliabs.peaks (3.12, 3.95, 60.28 ppm; 3.65 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 2.2-2.5 3.0=100 HA ALA 105 + HA PHE 106 OK 85 87 100 98 4.6-4.9 2.1/9232=40, ~7237=34...(21) HD2 ARG 109 + HA PHE 106 OK 32 97 40 83 2.7-6.5 3.6/3539=31, 3.6/3428=28...(22) HD3 ARG 145 - HA PHE 106 poor 20 99 20 - 3.4-20.4 HD2 ARG 145 - HA PHE 106 poor 8 99 25 33 2.8-19.4 5641/3.7=5, 3.0/11591=4...(11) HB3 ASN 96 - HA PHE 106 far 0 99 0 - 7.7-19.5 Violated in 0 structures by 0.00 A. Peak 3423 from aliabs.peaks (7.13, 3.95, 60.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HA PHE 106 OK 100 100 100 100 1.9-3.4 3.7=100 HZ PHE 106 - HA PHE 106 far 0 100 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 3428 from aliabs.peaks (1.39, 3.95, 60.28 ppm; 5.31 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 109 + HA PHE 106 OK 100 100 100 100 3.3-5.2 1.8/3429=84...(32) HG2 LYS 86 - HA PHE 106 far 0 100 0 - 6.9-10.2 HB VAL 82 - HA PHE 106 far 0 100 0 - 8.2-12.3 HG LEU 132 - HA PHE 106 far 0 96 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 3429 from aliabs.peaks (1.72, 3.95, 60.28 ppm; 5.12 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 109 + HA PHE 106 OK 100 100 100 100 2.4-4.0 3539=86, 1.8/3428=77...(29) HG3 ARG 140 - HA PHE 106 far 13 87 15 - 4.7-13.4 HB3 ARG 144 - HA PHE 106 lone 1 99 30 3 5.2-18.9 3552/9234=1 HD2 LYS 86 - HA PHE 106 lone 1 81 35 2 5.0-7.7 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 8.2-12.8 HB3 LEU 95 - HA PHE 106 far 0 85 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 3431 from aliabs.peaks (3.95, 2.95, 38.76 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 SER 103 + HB2 PHE 106 OK 98 99 100 99 1.8-4.2 10145/1.8=56, 10146=53...(14) HA LEU 29 - HB3 PHE 67 far 7 73 10 - 3.7-10.0 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 6.3-13.9 HA3 GLY 143 - HB2 PHE 106 far 0 99 0 - 7.1-16.1 HA LYS 86 - HB2 PHE 106 far 0 99 0 - 7.3-10.1 HA LEU 29 - HB3 TYR 27 far 0 63 0 - 7.4-8.7 HA ALA 60 - HB2 PHE 106 far 0 100 0 - 8.2-13.4 HA TYR 112 - HB3 TYR 27 far 0 35 0 - 8.7-16.2 HA TYR 112 - HB3 PHE 67 far 0 41 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3432 from aliabs.peaks (2.95, 2.95, 38.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 106 + HB2 PHE 106 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 77 77 - 100 HB3 TYR 27 + HB3 TYR 27 OK 53 53 - 100 Peak 3433 from aliabs.peaks (3.12, 2.95, 38.76 ppm; 3.07 A): 1 out of 10 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 145 - HB2 PHE 106 poor 20 99 20 - 3.2-20.7 HD3 ARG 145 - HB2 PHE 106 far 10 99 10 - 3.7-21.5 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 5.1-9.3 HA ALA 105 - HB2 PHE 106 far 0 87 0 - 5.4-6.0 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 5.6-9.1 HB3 ASN 96 - HB3 PHE 67 far 0 75 0 - 6.2-14.1 HB3 ASN 96 - HB2 PHE 106 far 0 99 0 - 7.4-18.6 HB2 TYR 70 - HB3 TYR 27 far 0 40 0 - 9.4-17.6 HB3 ASN 96 - HB3 TYR 27 far 0 65 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 3434 from aliabs.peaks (7.13, 2.95, 38.76 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.3-2.5 2.5=100 H MET 68 + HB3 PHE 67 OK 38 41 100 91 2.0-4.0 4.4=59, 3.6/6655=50...(8) H MET 68 - HB3 TYR 27 far 0 35 0 - 5.4-10.4 HZ PHE 106 - HB2 PHE 106 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 3439 from aliabs.peaks (3.95, 3.12, 38.76 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 54 99 55 99 3.1-5.7 10145=59, 1.8/10147=50...(15) HA3 GLY 143 - HB3 PHE 106 far 0 99 0 - 5.7-15.2 HA LYS 86 - HB3 PHE 106 far 0 99 0 - 7.0-9.8 HA ALA 60 - HB3 PHE 106 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3440 from aliabs.peaks (2.95, 3.12, 38.76 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + HB3 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3441 from aliabs.peaks (3.12, 3.12, 38.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 106 + HB3 PHE 106 OK 100 100 - 100 Peak 3442 from aliabs.peaks (7.13, 3.12, 38.76 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 106 + HB3 PHE 106 OK 100 100 100 100 2.3-2.8 2.5=100 HZ PHE 106 - HB3 PHE 106 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 3447 from aliabs.peaks (3.71, 3.71, 66.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 107 + HA THR 107 OK 100 100 - 100 Peak 3448 from aliabs.peaks (4.03, 3.71, 66.06 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 107 + HA THR 107 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 SER 103 + HA THR 107 OK 38 90 65 64 4.0-6.9 7258/3.0=31, 10352=24...(5) HA VAL 63 - HA THR 107 far 0 99 0 - 8.7-12.5 HA LYS 114 - HA THR 107 far 0 63 0 - 9.4-11.3 HA LEU 69 - HA THR 107 far 0 83 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3449 from aliabs.peaks (1.22, 3.71, 66.06 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 107 + HA THR 107 OK 100 100 100 100 2.4-3.1 3.2=100 HB3 LEU 108 - HA THR 107 far 0 76 0 - 5.6-6.3 HG12 ILE 101 - HA THR 107 far 0 90 0 - 5.8-10.5 HG12 ILE 58 - HA THR 107 far 0 71 0 - 6.8-13.5 HG13 ILE 56 - HA THR 107 far 0 92 0 - 9.5-15.0 QD1 LEU 26 - HA THR 107 far 0 87 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3452 from aliabs.peaks (4.11, 3.71, 66.06 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 2.6-4.1 3593=100, 2.1/10240=73...(10) HA ARG 145 - HA THR 107 far 4 85 5 - 4.3-18.2 HA THR 99 - HA THR 107 far 0 100 0 - 8.7-14.5 Violated in 2 structures by 0.01 A. Peak 3453 from aliabs.peaks (3.85, 4.03, 68.28 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: * HA ALA 104 + HB THR 107 OK 99 100 100 99 2.2-3.6 2.1/9203=62, 3403=49...(16) HA THR 110 - HB THR 107 far 0 60 0 - 8.0-9.0 HA LEU 66 - HB THR 107 far 0 99 0 - 9.6-12.6 HB2 SER 100 - HB THR 107 far 0 93 0 - 9.6-13.5 Violated in 1 structures by 0.00 A. Peak 3455 from aliabs.peaks (3.71, 4.03, 68.28 ppm; 3.85 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 107 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 108 + HB THR 107 OK 69 76 95 95 4.2-5.4 2.8/7269=54, 3460/2.1=36...(16) Violated in 0 structures by 0.00 A. Peak 3456 from aliabs.peaks (4.03, 4.03, 68.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 107 + HB THR 107 OK 100 100 - 100 Peak 3457 from aliabs.peaks (1.22, 4.03, 68.28 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 107 + HB THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 108 - HB THR 107 far 11 76 15 - 4.2-5.8 HG12 ILE 101 - HB THR 107 far 5 90 5 - 4.4-7.7 HG12 ILE 58 - HB THR 107 far 0 71 0 - 5.7-12.4 QD1 LEU 26 - HB THR 107 far 0 87 0 - 8.5-13.4 HG13 ILE 56 - HB THR 107 far 0 92 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 3460 from aliabs.peaks (3.71, 1.22, 21.95 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 107 + QG2 THR 107 OK 100 100 100 100 2.4-3.1 3.2=100 HA LEU 108 + QG2 THR 107 OK 70 76 100 92 2.6-3.2 2.8/7270=35, 3455/2.1=22...(21) HA ILE 91 - QG2 THR 107 far 0 100 0 - 8.4-11.9 HA ILE 136 - QG2 THR 107 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3461 from aliabs.peaks (4.03, 1.22, 21.95 ppm; 2.98 A): 1 out of 8 assignments used, quality = 1.00: * HB THR 107 + QG2 THR 107 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 103 - QG2 THR 107 far 5 90 5 - 4.3-7.3 HA VAL 63 - QG2 THR 107 far 0 99 0 - 4.9-7.9 HA LEU 69 - QG2 THR 107 far 0 83 0 - 6.1-9.8 HA LYS 24 - QG2 THR 107 far 0 73 0 - 7.1-13.6 HA GLN 25 - QG2 THR 107 far 0 60 0 - 7.2-12.3 HA LYS 114 - QG2 THR 107 far 0 63 0 - 8.1-10.5 HB3 SER 100 - QG2 THR 107 far 0 90 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3462 from aliabs.peaks (1.22, 1.22, 21.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 107 + QG2 THR 107 OK 100 100 - 100 Peak 3465 from aliabs.peaks (3.73, 3.73, 57.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 108 + HA LEU 108 OK 100 100 - 100 Peak 3466 from aliabs.peaks (0.93, 3.73, 57.74 ppm; 4.27 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LEU 64 + HA LEU 108 OK 59 97 65 93 3.5-6.5 3.1/8369=34...(24) QG2 ILE 91 + HA LEU 108 OK 47 89 60 88 4.5-8.9 3487/3.0=28, 3495/3.7=24...(16) QG2 VAL 63 - HA LEU 108 far 0 68 0 - 6.4-10.5 QG1 VAL 63 - HA LEU 108 far 0 100 0 - 6.5-11.1 QG1 VAL 53 - HA LEU 108 far 0 99 0 - 7.9-10.4 QD2 LEU 29 - HA LEU 108 far 0 100 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3467 from aliabs.peaks (1.19, 3.73, 57.74 ppm; 4.16 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 108 + HA LEU 108 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 90 96 95 99 1.6-6.5 2.1/10224=44...(32) QG2 THR 107 + HA LEU 108 OK 75 76 100 99 2.6-3.2 7270/2.8=45, ~7269=38...(22) QD1 LEU 26 - HA LEU 108 far 0 100 0 - 6.4-11.0 HG13 ILE 56 - HA LEU 108 far 0 99 0 - 7.0-11.5 HB2 LEU 72 - HA LEU 108 far 0 97 0 - 7.9-12.6 HG12 ILE 56 - HA LEU 108 far 0 100 0 - 8.5-11.8 QG2 THR 18 - HA LEU 108 far 0 99 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 3468 from aliabs.peaks (1.61, 3.73, 57.74 ppm; 5.26 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.5-4.3 3.7=100 HB3 LEU 64 + HA LEU 108 OK 79 81 100 98 4.3-6.6 3.2/11018=48...(22) HB2 LEU 97 - HA LEU 108 poor 19 100 25 77 4.0-10.6 3513/3.8=22...(17) HG3 ARG 109 - HA LEU 108 poor 19 60 50 64 5.2-7.8 7288/3.6=30, ~10399=11...(10) HB2 LEU 66 - HA LEU 108 far 0 68 0 - 7.5-10.6 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 8.8-13.7 HD2 LYS 24 - HA LEU 108 far 0 81 0 - 9.6-19.1 HB2 LEU 87 - HA LEU 108 far 0 95 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3469 from aliabs.peaks (0.76, 3.73, 57.74 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-4.1 4.0=95, 3503/3.0=64...(27) QD1 LEU 108 + HA LEU 108 OK 99 99 100 100 3.1-3.8 3.8=100 QG2 VAL 73 - HA LEU 108 poor 15 93 25 66 5.1-8.0 3482/3.0=16, 3491/3.0=15...(12) QD1 ILE 136 - HA LEU 108 far 0 89 0 - 6.4-10.1 QD1 LEU 72 - HA LEU 108 far 0 97 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 3470 from aliabs.peaks (0.76, 3.73, 57.74 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HA LEU 108 OK 100 100 100 100 3.1-3.8 3.8=100 QD2 LEU 108 + HA LEU 108 OK 99 99 100 100 2.3-4.1 4.0=95, 3503/3.0=64...(27) QG2 VAL 73 - HA LEU 108 poor 17 99 25 67 5.1-8.0 3482/3.0=17, 3491/3.0=15...(13) QD1 ILE 136 - HA LEU 108 far 0 97 0 - 6.4-10.1 QD2 LEU 72 - HA LEU 108 far 0 68 0 - 6.7-11.9 QD1 LEU 72 - HA LEU 108 far 0 100 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 3473 from aliabs.peaks (1.99, 3.73, 57.74 ppm; 5.81 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLN 111 + HA LEU 108 OK 100 100 100 100 2.3-5.4 3.0/10220=84, 3616=58...(21) QE MET 59 + HA LEU 108 OK 93 93 100 99 1.5-6.3 10170/4.0=56...(21) QE MET 113 + HA LEU 108 OK 22 97 55 40 5.2-9.1 7359/7353=13...(6) QE MET 11 - HA LEU 108 far 5 100 5 - 5.8-18.1 HB ILE 56 - HA LEU 108 far 0 99 0 - 8.8-11.4 HB VAL 63 - HA LEU 108 far 0 97 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3474 from aliabs.peaks (1.90, 3.73, 57.74 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLN 111 + HA LEU 108 OK 100 100 100 100 3.0-4.9 3.0/10220=97...(17) HB3 LEU 69 + HA LEU 108 OK 99 99 100 100 3.1-7.7 ~10963=66, 3.2/10224=66...(34) HB2 MET 59 + HA LEU 108 OK 45 93 70 69 5.5-10.8 4.2/10403=46...(9) HB3 LYS 24 - HA LEU 108 far 5 100 5 - 7.2-17.1 HB ILE 101 - HA LEU 108 far 5 99 5 - 7.6-11.8 QE MET 68 - HA LEU 108 far 0 89 0 - 8.9-12.4 HG3 PRO 12 - HA LEU 108 far 0 71 0 - 9.3-20.6 HB2 LYS 86 - HA LEU 108 far 0 73 0 - 9.7-12.6 HB3 LYS 93 - HA LEU 108 far 0 99 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3477 from aliabs.peaks (3.73, 0.93, 41.53 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.2-2.7 3.0=100 HA ILE 91 - HB2 LEU 108 far 4 78 5 - 5.9-9.8 HA THR 107 - HB2 LEU 108 far 0 76 0 - 6.5-6.6 HA ILE 136 - HB2 LEU 108 far 0 65 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3478 from aliabs.peaks (0.93, 0.93, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 108 + HB2 LEU 108 OK 100 100 - 100 Peak 3479 from aliabs.peaks (1.19, 0.93, 41.53 ppm; 3.57 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 69 + HB2 LEU 108 OK 89 96 95 98 1.8-5.6 9894=42, 2037/10963=25...(35) QG2 THR 107 + HB2 LEU 108 OK 62 76 90 91 3.9-5.3 7270/3.6=28, 3460/3.0=18...(26) HB2 LEU 72 - HB2 LEU 108 far 0 97 0 - 6.1-10.7 QD1 LEU 26 - HB2 LEU 108 far 0 100 0 - 6.4-11.7 HG2 LYS 76 - HB2 LEU 108 far 0 68 0 - 8.4-13.1 HG13 ILE 56 - HB2 LEU 108 far 0 99 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 3480 from aliabs.peaks (1.61, 0.93, 41.53 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 97 - HB2 LEU 108 poor 20 100 20 - 2.7-10.5 HG3 ARG 109 - HB2 LEU 108 far 9 60 15 - 4.3-7.8 HB3 LEU 64 - HB2 LEU 108 far 8 81 10 - 2.7-8.2 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 7.5-12.7 HB2 LEU 87 - HB2 LEU 108 far 0 95 0 - 7.6-12.1 HB2 LEU 66 - HB2 LEU 108 far 0 68 0 - 8.3-10.6 HD2 LYS 24 - HB2 LEU 108 far 0 81 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 3481 from aliabs.peaks (0.76, 0.93, 41.53 ppm; 4.26 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB2 LEU 108 OK 100 100 100 100 1.9-2.7 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 99 99 100 100 2.1-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 78 93 90 93 3.5-6.7 8555/10547=33...(19) QD1 ILE 136 - HB2 LEU 108 far 0 89 0 - 6.3-9.8 QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 3482 from aliabs.peaks (0.76, 0.93, 41.53 ppm; 4.26 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB2 LEU 108 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 99 99 100 100 1.9-2.7 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 83 99 90 94 3.5-6.7 8555/10547=36...(19) QD2 LEU 72 - HB2 LEU 108 far 10 68 15 - 5.5-10.3 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 6.3-9.8 QD1 LEU 72 - HB2 LEU 108 far 0 100 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 3486 from aliabs.peaks (3.73, 1.19, 41.53 ppm; 6.10 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 107 + HB3 LEU 108 OK 76 76 100 100 5.6-6.3 7285/4.4=37, ~9237=34...(31) HA ILE 91 + HB3 LEU 108 OK 62 78 80 100 6.2-10.1 3.2/3487=44, ~2957=38...(27) HA ILE 136 - HB3 LEU 108 far 0 65 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 3487 from aliabs.peaks (0.93, 1.19, 41.53 ppm; 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 91 + HB3 LEU 108 OK 73 89 85 97 3.6-8.0 3495/3.0=25, ~2957=24...(39) HB2 LEU 64 - HB3 LEU 108 poor 19 97 20 - 3.6-9.0 QG2 VAL 63 - HB3 LEU 108 far 0 68 0 - 6.6-12.3 QG1 VAL 63 - HB3 LEU 108 far 0 100 0 - 6.9-13.0 QD2 LEU 29 - HB3 LEU 108 far 0 100 0 - 7.1-15.1 QG1 VAL 53 - HB3 LEU 108 far 0 99 0 - 9.4-12.2 QG2 VAL 80 - HB3 LEU 108 far 0 76 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3488 from aliabs.peaks (1.19, 1.19, 41.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 108 + HB3 LEU 108 OK 100 100 - 100 Peak 3489 from aliabs.peaks (1.61, 1.19, 41.53 ppm; 4.36 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 64 + HB3 LEU 108 OK 50 81 65 96 3.2-8.8 3468/3.0=23, ~8369=18...(32) HB2 LEU 97 + HB3 LEU 108 OK 21 100 30 69 2.4-11.0 3513/3.2=20, ~10172=11...(20) HG3 ARG 109 - HB3 LEU 108 poor 15 60 25 - 3.1-8.7 HB2 LEU 87 - HB3 LEU 108 far 0 95 0 - 7.5-12.4 HB2 LEU 66 - HB3 LEU 108 far 0 68 0 - 7.6-12.2 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 8.9-14.2 HD2 LYS 24 - HB3 LEU 108 far 0 81 0 - 9.8-21.7 Violated in 0 structures by 0.00 A. Peak 3490 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 99 99 100 100 2.0-3.1 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 66 93 90 79 4.4-7.9 3482/1.8=24, ~8588=21...(16) QD1 ILE 136 - HB3 LEU 108 far 0 89 0 - 6.2-11.1 QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 3491 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-3.1 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 99 99 100 100 2.0-3.2 3.2=100 QG2 VAL 73 + HB3 LEU 108 OK 71 99 90 80 4.4-7.9 3482/1.8=24...(16) QD2 LEU 72 - HB3 LEU 108 far 7 68 10 - 5.5-11.2 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 6.2-11.1 QD1 LEU 72 - HB3 LEU 108 far 0 100 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 3494 from aliabs.peaks (3.73, 1.61, 26.57 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.5-4.3 3.7=100 HA THR 107 + HG LEU 108 OK 30 76 40 99 5.4-7.5 3.6/3493=31, 3.0/9239=30...(22) HA ILE 91 - HG LEU 108 far 8 78 10 - 5.4-9.1 HA ILE 136 - HG LEU 108 far 0 65 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3495 from aliabs.peaks (0.93, 1.61, 26.57 ppm; 4.01 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 91 + HG LEU 108 OK 73 89 85 97 3.4-6.4 3487/3.0=25, ~9265=18...(35) HB2 LEU 64 - HG LEU 108 far 15 97 15 - 4.9-9.2 QG1 VAL 53 - HG3 ARG 49 far 0 89 0 - 5.9-10.8 QD2 LEU 29 - HG LEU 108 far 0 100 0 - 7.7-14.4 QG2 VAL 63 - HG LEU 108 far 0 68 0 - 7.7-11.0 QG1 VAL 63 - HG LEU 108 far 0 100 0 - 7.9-12.7 QG2 VAL 80 - HG3 ARG 49 far 0 65 0 - 9.5-12.5 QG1 VAL 53 - HG LEU 108 far 0 99 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3496 from aliabs.peaks (1.19, 1.61, 26.57 ppm; 4.10 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 69 + HG LEU 108 OK 89 96 95 98 2.1-6.1 3504/2.1=36, 9894/3.0=36...(28) QG2 THR 107 + HG LEU 108 OK 67 76 90 97 2.3-5.9 9246/2.1=27, 7270/5.1=26...(25) HB2 LEU 72 - HG LEU 108 far 0 97 0 - 6.2-10.2 QD1 LEU 26 - HG LEU 108 far 0 100 0 - 6.7-13.3 HG2 LYS 76 - HG LEU 108 far 0 68 0 - 8.1-11.3 HG13 ILE 56 - HG LEU 108 far 0 99 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 3497 from aliabs.peaks (1.61, 1.61, 26.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 108 + HG LEU 108 OK 100 100 - 100 HG3 ARG 49 + HG3 ARG 49 OK 90 90 - 100 Peak 3498 from aliabs.peaks (0.76, 1.61, 26.57 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 108 + HG LEU 108 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 73 - HG LEU 108 poor 17 93 40 45 3.8-7.2 3482/3.0=11, 3491/3.0=9...(11) QD1 LEU 72 - HG LEU 108 far 0 97 0 - 6.9-9.8 QD1 ILE 136 - HG3 ARG 49 far 0 77 0 - 7.1-11.1 QD1 ILE 136 - HG LEU 108 far 0 89 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3499 from aliabs.peaks (0.76, 1.61, 26.57 ppm; 3.61 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 108 + HG LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 108 + HG LEU 108 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 73 + HG LEU 108 OK 30 99 55 55 3.8-7.2 3482/3.0=14, 3491/3.0=12...(12) QD2 LEU 72 - HG LEU 108 far 0 68 0 - 5.5-10.6 QD1 LEU 72 - HG LEU 108 far 0 100 0 - 6.9-9.8 QD1 ILE 136 - HG3 ARG 49 far 0 86 0 - 7.1-11.1 QD1 ILE 136 - HG LEU 108 far 0 97 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3502 from aliabs.peaks (3.73, 0.76, 23.80 ppm; 3.06 A): 3 out of 10 assignments used, quality = 0.99: * HA LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.3-4.1 4.0=45, 3.0/3503=44...(26) HA THR 107 + QD2 LEU 108 OK 40 76 60 87 3.7-6.8 3.6/3501=21, 3.2/9246=17...(24) HA ILE 91 + QG2 VAL 73 OK 30 56 60 88 3.8-5.4 2987/8593=31...(19) HA ILE 91 - QD2 LEU 108 poor 19 78 30 80 3.8-7.7 3.0/9265=14...(30) HA LEU 108 - QG2 VAL 73 far 0 81 0 - 5.1-8.0 HB THR 74 - QG2 VAL 73 far 0 60 0 - 5.5-6.7 HA ILE 136 - QD2 LEU 108 far 0 65 0 - 7.0-11.2 HA ILE 136 - QG2 VAL 73 far 0 46 0 - 8.2-10.2 HA THR 107 - QG2 VAL 73 far 0 54 0 - 8.2-11.0 HB THR 74 - QD2 LEU 108 far 0 83 0 - 9.4-12.2 Violated in 14 structures by 0.10 A. Peak 3503 from aliabs.peaks (0.93, 0.76, 23.80 ppm; 2.73 A): 4 out of 16 assignments used, quality = 1.00: * HB2 LEU 108 + QD2 LEU 108 OK 98 100 100 98 1.9-2.7 3.2=64, 1.8/3504=39...(29) QG2 ILE 91 + QG2 VAL 73 OK 64 65 100 98 1.5-2.5 8970=31, 2989/8593=30...(35) HB2 LEU 108 + QG2 VAL 73 OK 36 81 85 53 3.5-6.7 10547/8555=9, 3482=9...(14) QG2 ILE 91 + QD2 LEU 108 OK 22 89 30 84 1.6-5.6 8998/10226=17...(26) HB2 LEU 64 - QD2 LEU 108 far 0 97 0 - 4.4-7.8 QG2 VAL 80 - QG2 VAL 73 far 0 54 0 - 6.1-6.9 QD2 LEU 29 - QG2 VAL 73 far 0 79 0 - 6.1-12.1 QG1 VAL 63 - QD2 LEU 108 far 0 100 0 - 6.8-11.0 QD2 LEU 29 - QD2 LEU 108 far 0 100 0 - 6.9-13.2 QG2 VAL 63 - QD2 LEU 108 far 0 68 0 - 7.2-9.6 HB2 LEU 64 - QG2 VAL 73 far 0 75 0 - 7.8-9.9 QG1 VAL 53 - QD2 LEU 108 far 0 99 0 - 8.0-11.6 QG2 VAL 80 - QD2 LEU 108 far 0 76 0 - 8.1-10.4 QG2 VAL 63 - QG2 VAL 73 far 0 48 0 - 9.1-11.2 QG1 VAL 63 - QG2 VAL 73 far 0 80 0 - 9.4-11.9 QG1 VAL 53 - QG2 VAL 73 far 0 77 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3504 from aliabs.peaks (1.19, 0.76, 23.80 ppm; 2.82 A): 5 out of 15 assignments used, quality = 1.00: * HB3 LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.0-3.2 3.2=71, 1.8/3503=57...(26) QD1 LEU 69 + QD2 LEU 108 OK 77 96 90 90 1.6-5.5 8473=33, 2.1/8477=19...(30) QD1 LEU 69 + QG2 VAL 73 OK 63 73 90 96 1.6-4.8 8473=35, 9895/8593=21...(29) HB2 LEU 72 + QG2 VAL 73 OK 58 75 100 77 2.9-4.3 3.4/9925=20, 4.4/2179=19...(18) QG2 THR 107 + QD2 LEU 108 OK 54 76 90 79 2.4-4.7 4.4/3501=13, 9246=13...(22) HG2 LYS 76 - QG2 VAL 73 poor 17 48 35 - 3.9-5.2 HB2 LEU 72 - QD2 LEU 108 far 15 97 15 - 4.0-9.5 HB3 LEU 108 - QG2 VAL 73 far 0 81 0 - 4.4-7.9 QD1 LEU 26 - QD2 LEU 108 far 0 100 0 - 4.7-11.5 QD1 LEU 26 - QG2 VAL 73 far 0 79 0 - 5.5-9.7 QG2 THR 107 - QG2 VAL 73 far 0 54 0 - 6.4-9.1 HG2 LYS 76 - QD2 LEU 108 far 0 68 0 - 6.8-9.5 HG13 ILE 56 - QD2 LEU 108 far 0 99 0 - 9.0-12.4 HG12 ILE 56 - QD2 LEU 108 far 0 100 0 - 9.4-12.6 HG13 ILE 56 - QG2 VAL 73 far 0 77 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3505 from aliabs.peaks (1.61, 0.76, 23.80 ppm; 3.06 A): 2 out of 21 assignments used, quality = 1.00: * HG LEU 108 + QD2 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 79 + QG2 VAL 73 OK 26 73 40 90 3.6-5.7 3.1/10174=41, ~8715=20...(20) HB2 LEU 87 - QG2 VAL 73 far 11 72 15 - 4.3-8.3 HB2 LEU 97 - QD2 LEU 108 far 10 100 10 - 2.9-8.3 HG LEU 108 - QG2 VAL 73 poor 9 81 25 42 3.8-7.2 3.0/3482=10, 3.0/3491=9...(9) HB3 LEU 64 - QD2 LEU 108 far 8 81 10 - 4.4-7.0 HG3 ARG 109 - QD2 LEU 108 poor 8 60 35 38 4.0-8.0 4.3/10225=20, 3.9/9271=6...(8) HG3 ARG 109 - QG2 VAL 73 far 0 42 0 - 5.2-8.5 HD2 LYS 24 - QD2 LEU 108 far 0 81 0 - 6.1-16.2 HB2 LEU 87 - QD2 LEU 108 far 0 95 0 - 6.4-9.7 HG3 ARG 124 - QG2 VAL 73 far 0 52 0 - 6.6-10.7 HB2 LEU 97 - QG2 VAL 73 far 0 80 0 - 6.7-11.5 HB2 LEU 66 - QG2 VAL 73 far 0 48 0 - 6.8-9.2 HB2 LEU 66 - QD2 LEU 108 far 0 68 0 - 7.2-11.0 HG3 ARG 144 - QD2 LEU 108 far 0 98 0 - 7.4-19.2 HG3 LYS 34 - QG2 VAL 73 far 0 58 0 - 7.6-18.6 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 7.7-11.3 HB3 LEU 64 - QG2 VAL 73 far 0 58 0 - 7.9-9.5 HG2 ARG 144 - QD2 LEU 108 far 0 100 0 - 8.8-17.9 HD2 LYS 24 - QG2 VAL 73 far 0 58 0 - 9.0-17.5 HG3 ARG 124 - QD2 LEU 108 far 0 73 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 3506 from aliabs.peaks (0.76, 0.76, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 108 + QD2 LEU 108 OK 100 100 - 100 QG2 VAL 73 + QG2 VAL 73 OK 70 70 - 100 Peak 3507 from aliabs.peaks (0.76, 0.76, 23.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 108 + QD2 LEU 108 OK 99 99 - 100 QG2 VAL 73 + QG2 VAL 73 OK 77 77 - 100 Reference assignment not found: QD1 LEU 108 - QD2 LEU 108 Peak 3510 from aliabs.peaks (3.73, 0.76, 26.39 ppm; 3.37 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 108 + QD1 LEU 108 OK 100 100 100 100 3.1-3.8 3.8=70, 3502/2.1=46...(28) HA ILE 91 + QD1 LEU 72 OK 73 75 100 97 1.5-4.2 2987/8541=37, 8962=25...(37) HA THR 107 + QD1 LEU 108 OK 47 76 65 96 4.3-6.5 3.6/3509=38, 3.2/9246=21...(28) HA ILE 91 - QD1 LEU 108 far 4 78 5 - 4.3-7.7 HB THR 74 - QD1 LEU 72 far 0 79 0 - 5.7-8.7 QA GLY 2 - QD1 LEU 72 far 0 90 0 - 6.7-32.8 HA ILE 136 - QD1 LEU 108 far 0 65 0 - 7.8-11.6 HA LEU 108 - QD1 LEU 72 far 0 98 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 3511 from aliabs.peaks (0.93, 0.76, 26.39 ppm; 2.79 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 108 + QD1 LEU 108 OK 98 100 100 98 2.1-3.2 3.2=68, 3503/2.1=50...(27) QG2 ILE 91 + QD1 LEU 72 OK 83 85 100 98 2.6-4.1 8970=31, 2989/8541=30...(49) QG2 ILE 91 + QD1 LEU 108 OK 40 89 50 89 3.5-6.0 8998/9914=19...(28) HB2 LEU 64 - QD1 LEU 108 far 10 97 10 - 3.6-7.3 QD2 LEU 29 - QD1 LEU 72 far 5 98 5 - 4.2-8.9 QG2 VAL 63 - QD1 LEU 108 far 0 68 0 - 5.7-9.7 QD2 LEU 29 - QD1 LEU 108 far 0 100 0 - 6.5-12.4 HB2 LEU 108 - QD1 LEU 72 far 0 98 0 - 6.8-10.2 QG1 VAL 63 - QD1 LEU 108 far 0 100 0 - 7.4-10.0 QG2 VAL 63 - QD1 LEU 72 far 0 65 0 - 8.1-12.5 QG1 VAL 63 - QD1 LEU 72 far 0 98 0 - 8.2-11.6 HB2 LEU 64 - QD1 LEU 72 far 0 94 0 - 8.2-12.4 QG2 VAL 80 - QD1 LEU 108 far 0 76 0 - 8.5-11.3 QG1 VAL 53 - QD1 LEU 108 far 0 99 0 - 9.0-10.7 Violated in 14 structures by 0.07 A. Peak 3512 from aliabs.peaks (1.19, 0.76, 26.39 ppm; 3.11 A): 4 out of 14 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.0-3.1 3.2=94, 3504/2.1=44...(27) HB2 LEU 72 + QD1 LEU 72 OK 94 94 100 100 2.0-3.2 3.1=97, 2143/2.1=42...(44) QD1 LEU 69 + QD1 LEU 108 OK 73 96 80 96 2.5-5.8 3504/2.1=27, 8473=24...(34) QG2 THR 107 + QD1 LEU 108 OK 62 76 90 91 1.6-5.1 4.4/3509=24, 9246/2.1=16...(27) HG2 LYS 76 - QD1 LEU 72 poor 13 65 20 - 3.6-5.8 QD1 LEU 69 - QD1 LEU 72 far 0 92 0 - 4.6-8.0 QD1 LEU 26 - QD1 LEU 72 far 0 98 0 - 4.8-10.2 HB2 LEU 72 - QD1 LEU 108 far 0 97 0 - 5.2-9.0 QD1 LEU 26 - QD1 LEU 108 far 0 100 0 - 6.9-10.6 HG2 LYS 76 - QD1 LEU 108 far 0 68 0 - 7.2-10.2 HB3 LEU 108 - QD1 LEU 72 far 0 98 0 - 7.5-10.8 HG13 ILE 56 - QD1 LEU 108 far 0 99 0 - 7.9-12.3 QG2 THR 107 - QD1 LEU 72 far 0 72 0 - 7.9-11.8 HG12 ILE 56 - QD1 LEU 108 far 0 100 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 3513 from aliabs.peaks (1.61, 0.76, 26.39 ppm; 3.07 A): 2 out of 20 assignments used, quality = 1.00: * HG LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 97 + QD1 LEU 108 OK 38 100 55 69 2.0-7.4 9109/9259=18...(20) HB3 LEU 64 - QD1 LEU 108 poor 19 81 35 68 2.9-6.6 3489/3.2=10, 3468/3.8=9...(30) HD2 LYS 24 - QD1 LEU 72 far 8 77 10 - 3.8-16.4 HG3 ARG 109 - QD1 LEU 108 far 6 60 10 - 4.0-7.3 HB2 LEU 87 - QD1 LEU 72 far 0 91 0 - 6.8-10.8 HB2 LEU 87 - QD1 LEU 108 far 0 95 0 - 6.9-9.8 HG LEU 108 - QD1 LEU 72 far 0 98 0 - 6.9-9.8 HG3 ARG 124 - QD1 LEU 72 far 0 70 0 - 7.0-10.8 HD2 LYS 24 - QD1 LEU 108 far 0 81 0 - 7.1-17.8 HB2 LEU 79 - QD1 LEU 72 far 0 92 0 - 7.3-10.7 HG3 LYS 34 - QD1 LEU 72 far 0 77 0 - 7.9-16.7 HB2 LEU 66 - QD1 LEU 72 far 0 65 0 - 8.0-11.0 HB2 LEU 66 - QD1 LEU 108 far 0 68 0 - 8.1-10.7 HB2 LEU 97 - QD1 LEU 72 far 0 98 0 - 8.2-11.7 HB3 LEU 64 - QD1 LEU 72 far 0 77 0 - 8.6-11.7 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 9.0-11.5 HG3 ARG 144 - QD1 LEU 108 far 0 98 0 - 9.5-18.7 HD2 LYS 61 - QD1 LEU 108 far 0 97 0 - 9.7-14.1 HD3 LYS 61 - QD1 LEU 108 far 0 96 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3514 from aliabs.peaks (0.76, 0.76, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 108 + QD1 LEU 108 OK 99 99 - 100 QD1 LEU 72 + QD1 LEU 72 OK 94 94 - 100 Reference assignment not found: QD2 LEU 108 - QD1 LEU 108 Peak 3515 from aliabs.peaks (0.76, 0.76, 26.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 108 + QD1 LEU 108 OK 100 100 - 100 QD1 LEU 72 + QD1 LEU 72 OK 98 98 - 100 Peak 3518 from aliabs.peaks (3.61, 3.61, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HA ARG 109 OK 100 100 - 100 Peak 3519 from aliabs.peaks (1.39, 3.61, 60.23 ppm; 4.09 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.2-2.6 3.0=100 HB VAL 82 + HA ARG 109 OK 33 100 40 81 4.7-7.5 3531=17, ~2487=16...(18) HG LEU 132 - HA ARG 109 far 5 96 5 - 5.2-8.4 HB2 LEU 69 - HA ARG 109 far 0 99 0 - 6.6-9.8 HG LEU 116 - HA ARG 109 far 0 93 0 - 7.2-10.4 HG2 LYS 86 - HA ARG 109 far 0 100 0 - 8.6-11.7 HD3 LYS 76 - HA ARG 109 far 0 60 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 3520 from aliabs.peaks (1.72, 3.61, 60.23 ppm; 4.40 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.7-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 6.1-8.9 HB3 LEU 95 - HA ARG 109 far 0 85 0 - 6.3-15.3 HG3 ARG 140 - HA ARG 109 far 0 87 0 - 7.2-10.9 HB3 ARG 144 - HA ARG 109 far 0 99 0 - 8.0-18.7 HB3 GLU 81 - HA ARG 109 far 0 100 0 - 9.1-12.8 HB2 GLU 81 - HA ARG 109 far 0 89 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3521 from aliabs.peaks (1.56, 3.61, 60.23 ppm; 4.47 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-4.2 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 2.5-4.2 3.9=100 HG2 ARG 145 - HA ARG 109 far 10 100 10 - 5.0-22.0 HG3 ARG 145 - HA ARG 109 far 5 100 5 - 5.9-21.0 QB ALA 135 - HA ARG 109 far 4 73 5 - 5.9-7.5 HB3 LEU 79 - HA ARG 109 far 0 95 0 - 6.4-10.2 HD2 LYS 76 - HA ARG 109 far 0 87 0 - 8.6-13.3 HG3 LYS 76 - HA ARG 109 far 0 60 0 - 8.9-11.2 HB2 LEU 66 - HA ARG 109 far 0 85 0 - 9.8-12.8 HB2 LEU 126 - HA ARG 109 far 0 99 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 3522 from aliabs.peaks (1.58, 3.61, 60.23 ppm; 4.46 A): 3 out of 11 assignments used, quality = 1.00: * HG3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-4.2 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-4.2 3.9=100 HG LEU 108 + HA ARG 109 OK 40 60 70 96 3.7-6.5 ~10225=40, ~7286=37...(15) HG2 ARG 145 - HA ARG 109 far 10 96 10 - 5.0-22.0 HG3 ARG 145 - HA ARG 109 far 5 96 5 - 5.9-21.0 HB3 LEU 79 - HA ARG 109 far 0 60 0 - 6.4-10.2 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 6.4-9.9 HB2 LEU 97 - HA ARG 109 far 0 65 0 - 7.3-14.9 HB2 LEU 66 - HA ARG 109 far 0 100 0 - 9.8-12.8 HG2 ARG 144 - HA ARG 109 far 0 73 0 - 10.0-19.5 HB2 LEU 126 - HA ARG 109 far 0 97 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 3523 from aliabs.peaks (3.11, 3.61, 60.23 ppm; 4.91 A): 2 out of 8 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.1-4.9 3568=100, 1.8/3524=65...(18) HA ALA 105 + HA ARG 109 OK 56 99 65 87 4.2-6.9 ~10207=47, 10205/2.9=39...(12) HA LEU 79 - HA ARG 109 poor 16 65 25 - 5.7-8.9 HD3 ARG 145 - HA ARG 109 far 10 100 10 - 5.2-22.9 HD2 ARG 145 - HA ARG 109 far 5 100 5 - 5.5-22.3 HA VAL 80 - HA ARG 109 far 4 85 5 - 6.3-8.5 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 7.3-8.3 HB3 ASN 96 - HA ARG 109 far 0 100 0 - 8.0-19.2 Violated in 0 structures by 0.00 A. Peak 3524 from aliabs.peaks (3.33, 3.61, 60.23 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.1-4.5 1.8/3568=82, 5.2=73...(20) HB2 TRP 88 + HA ARG 109 OK 30 97 35 88 5.5-7.9 5.3/10531=34...(13) Violated in 0 structures by 0.00 A. Peak 3526 from aliabs.peaks (9.19, 3.61, 60.23 ppm; 6.64 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA ARG 109 OK 100 100 100 100 3.7-5.1 7354=100, 7317/3.6=89...(19) Violated in 0 structures by 0.00 A. Peak 3527 from aliabs.peaks (3.25, 3.61, 60.23 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA ARG 109 OK 100 100 100 100 2.8-6.1 7366/7354=98...(11) Violated in 0 structures by 0.00 A. Peak 3528 from aliabs.peaks (3.41, 3.61, 60.23 ppm; 6.34 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HA ARG 109 OK 100 100 100 100 2.8-5.9 7367/7354=93...(16) HA THR 74 - HA ARG 109 far 0 100 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3529 from aliabs.peaks (3.95, 1.39, 29.64 ppm; 6.80 A): 4 out of 12 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 3.3-5.2 3428=100, 7281/7292=99...(31) HA LYS 86 + HB2 ARG 109 OK 91 99 100 91 4.7-7.7 3.0/10728=37...(11) HA LYS 86 + HB VAL 82 OK 64 64 100 100 4.5-6.6 10053/2.1=98, ~8871=85...(15) HA TYR 112 + HB2 ARG 109 OK 22 63 35 100 7.5-9.2 ~7354=75, ~3526=67...(11) HA LEU 29 - HB2 ARG 35 poor 14 39 35 - 5.5-10.2 HA PHE 106 - HB VAL 82 far 7 66 10 - 8.2-12.3 HA TYR 112 - HB VAL 82 far 0 34 0 - 8.4-10.9 HB3 SER 103 - HB2 ARG 109 far 0 99 0 - 8.6-11.8 HA3 GLY 94 - HB2 ARG 35 far 0 41 0 - 8.7-16.1 HA GLU 75 - HB VAL 82 far 0 38 0 - 8.7-11.0 HA3 GLY 143 - HB2 ARG 109 far 0 99 0 - 8.8-16.1 HA TYR 112 - HB2 ARG 35 far 0 21 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 3531 from aliabs.peaks (3.61, 1.39, 29.64 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-2.6 3.0=100 HA ARG 109 + HB VAL 82 OK 59 66 95 95 4.7-7.5 ~2487=27, ~9974=26...(20) HA2 GLY 31 - HB2 ARG 35 lone 0 41 80 1 3.9-8.6 HD3 PRO 12 - HB2 ARG 35 far 0 22 0 - 9.1-28.5 Violated in 0 structures by 0.00 A. Peak 3532 from aliabs.peaks (1.39, 1.39, 29.64 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 109 + HB2 ARG 109 OK 100 100 - 100 HB VAL 82 + HB VAL 82 OK 66 66 - 100 HB2 ARG 35 + HB2 ARG 35 OK 33 33 - 100 Peak 3533 from aliabs.peaks (1.72, 1.39, 29.64 ppm; 3.82 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 81 + HB VAL 82 OK 34 52 65 98 4.4-6.1 4.6/6894=38...(25) HD2 LYS 36 - HB2 ARG 35 poor 19 38 50 - 3.9-8.2 HB3 GLU 81 - HB VAL 82 poor 13 65 20 - 4.6-6.7 HD2 LYS 86 - HB2 ARG 109 far 12 81 15 - 4.1-7.5 HG3 ARG 140 - HB2 ARG 109 far 9 87 10 - 5.0-10.5 HB3 ARG 109 - HB VAL 82 far 0 66 0 - 5.4-9.8 HD2 LYS 86 - HB VAL 82 far 0 46 0 - 5.4-7.6 HB3 ARG 144 - HB2 ARG 109 far 0 99 0 - 6.2-19.0 HB3 LEU 95 - HB VAL 82 far 0 49 0 - 7.1-14.9 HB2 LYS 85 - HB VAL 82 far 0 66 0 - 7.2-8.1 HB3 LEU 95 - HB2 ARG 109 far 0 85 0 - 8.6-17.3 HG3 ARG 89 - HB2 ARG 109 far 0 100 0 - 9.0-13.8 HB3 GLU 81 - HB2 ARG 109 far 0 100 0 - 9.0-13.1 HB2 GLU 81 - HB2 ARG 109 far 0 89 0 - 9.5-12.1 HG3 ARG 89 - HB VAL 82 far 0 66 0 - 9.7-12.5 HB3 LEU 95 - HB2 ARG 35 far 0 30 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 3534 from aliabs.peaks (1.56, 1.39, 29.64 ppm; 4.66 A): 6 out of 24 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HB3 LEU 79 + HB VAL 82 OK 35 58 60 100 5.0-6.8 3.0/2364=74, ~10006=48...(27) HG3 LYS 76 + HB VAL 82 OK 33 33 100 100 4.1-5.9 ~11055=61, ~9943=60...(37) QB ALA 135 + HB2 ARG 109 OK 31 73 50 85 5.1-7.6 9998/10660=62...(13) HD2 LYS 76 + HB VAL 82 OK 20 51 40 100 3.7-7.4 8664/2.1=64, ~11718=62...(28) HG3 ARG 145 - HB2 ARG 109 poor 20 100 20 - 4.1-20.3 HG3 LYS 36 - HB2 ARG 35 poor 20 28 70 - 2.6-7.8 HD2 LYS 85 - HB VAL 82 poor 20 65 30 - 4.8-7.7 HD3 LYS 85 - HB VAL 82 poor 12 59 20 - 5.0-8.1 HG2 ARG 145 - HB2 ARG 109 poor 11 100 25 42 3.9-20.5 3551=5, 9234/3428=4...(17) QB ALA 135 - HB VAL 82 poor 8 41 20 - 5.7-7.3 HG2 ARG 109 - HB VAL 82 far 3 66 5 - 5.4-10.0 HB2 LEU 29 - HB2 ARG 35 far 3 21 15 - 3.7-9.4 HB2 LEU 66 - HB2 ARG 35 far 3 30 10 - 4.7-10.4 HG3 ARG 109 - HB VAL 82 far 3 54 5 - 5.3-9.6 HB2 LEU 126 - HB VAL 82 far 0 64 0 - 7.4-10.9 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 7.7-11.5 HG3 ARG 124 - HB2 ARG 35 far 0 28 0 - 8.6-17.4 HD2 LYS 76 - HB2 ARG 109 far 0 87 0 - 9.0-15.1 HG3 ARG 55 - HB2 ARG 35 far 0 41 0 - 9.1-20.1 HG3 LYS 76 - HB2 ARG 109 far 0 60 0 - 9.4-12.1 HG2 ARG 145 - HB VAL 82 far 0 65 0 - 9.4-25.3 HG3 ARG 145 - HB VAL 82 far 0 65 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3535 from aliabs.peaks (1.58, 1.39, 29.64 ppm; 4.55 A): 4 out of 24 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HG3 LYS 36 + HB2 ARG 35 OK 25 41 65 96 2.6-7.8 6206/4.3=59, 2.9/720=27...(20) HB2 LEU 79 + HB VAL 82 OK 21 52 40 100 5.0-6.6 3.0/2364=71, ~10006=46...(24) HG3 ARG 145 - HB2 ARG 109 poor 19 96 20 - 4.1-20.3 HB3 LEU 79 - HB VAL 82 poor 18 33 55 - 5.0-6.8 HG LEU 108 - HB2 ARG 109 poor 17 60 45 63 3.9-8.1 7288/7292=25, ~9271=12...(11) HD2 LYS 85 - HB VAL 82 poor 15 59 25 - 4.8-7.7 HD3 LYS 85 - HB VAL 82 poor 13 65 20 - 5.0-8.1 HG2 ARG 145 - HB2 ARG 109 poor 10 96 25 40 3.9-20.5 3560=4, 9234/3428=4...(17) HB2 LEU 66 - HB2 ARG 35 far 4 41 10 - 4.7-10.4 HG3 ARG 109 - HB VAL 82 far 3 66 5 - 5.3-9.6 HG2 ARG 109 - HB VAL 82 far 3 54 5 - 5.4-10.0 HG LEU 108 - HB VAL 82 far 2 33 5 - 5.9-9.1 HB2 LEU 126 - HB VAL 82 far 0 61 0 - 7.4-10.9 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 7.7-11.5 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 7.9-11.4 HG2 ARG 144 - HB2 ARG 109 far 0 73 0 - 8.0-19.6 HB2 LEU 97 - HB2 ARG 109 far 0 65 0 - 8.4-16.6 HG3 ARG 124 - HB2 ARG 35 far 0 41 0 - 8.6-17.4 HG3 ARG 55 - HB2 ARG 35 far 0 28 0 - 9.1-20.1 HG2 ARG 145 - HB VAL 82 far 0 59 0 - 9.4-25.3 HB2 LEU 97 - HB VAL 82 far 0 36 0 - 9.6-15.9 HG3 ARG 145 - HB VAL 82 far 0 59 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3536 from aliabs.peaks (3.11, 1.39, 29.64 ppm; 4.69 A): 5 out of 15 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.0-3.8 3.6=100 HA VAL 80 + HB VAL 82 OK 47 49 100 95 5.2-6.1 4.8/2364=51...(16) HA ALA 105 + HB2 ARG 109 OK 47 99 60 79 3.2-7.0 10205/4.0=32...(16) HB3 PHE 106 + HB2 ARG 109 OK 39 97 40 99 5.4-7.0 3.0/3428=54, ~3429=41...(18) HA LEU 79 + HB VAL 82 OK 35 36 100 98 2.8-4.3 10006/2.1=56, 2364=52...(16) HD3 ARG 145 - HB2 ARG 109 poor 20 100 20 - 3.6-21.6 HD2 ARG 145 - HB2 ARG 109 poor 10 100 25 38 4.5-20.9 3.0/3560=4, 3.0/3551=3...(22) HA VAL 80 - HB2 ARG 109 far 8 85 10 - 5.8-9.1 HD2 ARG 109 - HB VAL 82 far 3 66 5 - 5.7-9.5 HA LEU 79 - HB2 ARG 109 far 0 65 0 - 6.8-10.2 HA ALA 105 - HB VAL 82 far 0 63 0 - 6.9-8.8 HD3 ARG 145 - HB VAL 82 far 0 65 0 - 9.0-26.6 HB3 ASN 96 - HB2 ARG 109 far 0 100 0 - 9.0-21.0 HB3 ASN 96 - HB2 ARG 35 far 0 41 0 - 9.0-17.3 HD2 ARG 145 - HB VAL 82 far 0 66 0 - 9.6-25.8 Violated in 0 structures by 0.00 A. Peak 3537 from aliabs.peaks (3.33, 1.39, 29.64 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.0-4.2 3.6=100 HB2 TRP 88 + HB2 ARG 109 OK 95 97 100 98 4.8-7.9 5.3/10066=44...(15) HB2 TRP 88 + HB VAL 82 OK 60 60 100 100 6.0-7.7 ~8826=87, ~8931=86...(17) HD3 ARG 109 + HB VAL 82 OK 49 66 85 88 6.0-8.6 9274/10025=35...(13) HB3 PHE 38 + HB2 ARG 35 OK 30 31 95 100 5.7-9.0 592/3.0=72, ~9777=68...(14) HD2 ARG 124 - HB2 ARG 35 far 2 38 5 - 6.3-18.7 HD2 ARG 124 - HB VAL 82 far 0 61 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 3539 from aliabs.peaks (3.95, 1.72, 29.64 ppm; 5.60 A): 3 out of 11 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 2.4-4.0 3429=98, 3428/1.8=88...(29) HA LYS 86 + HB3 ARG 109 OK 38 99 55 70 4.9-8.2 ~10728=20, 3529/1.8=18...(9) HA LYS 48 + HB2 ARG 49 OK 36 36 100 99 6.2-6.6 3.6/6464=74, 8187/4.7=73...(26) HA GLU 75 - HB2 GLU 81 far 0 21 0 - 7.1-9.2 HD3 PRO 129 - HB2 ARG 49 far 0 37 0 - 7.2-14.1 HB3 SER 103 - HB3 ARG 109 far 0 99 0 - 7.2-10.2 HA GLU 75 - HB3 GLU 81 far 0 37 0 - 7.5-10.1 HA TYR 112 - HB3 ARG 109 far 0 63 0 - 7.5-9.1 HA LYS 86 - HB3 GLU 81 far 0 62 0 - 7.9-10.4 HA LYS 86 - HB2 GLU 81 far 0 38 0 - 8.3-9.8 HA3 GLY 143 - HB3 ARG 109 far 0 99 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 3541 from aliabs.peaks (3.61, 1.72, 29.64 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.7-3.0 3.0=100 HA ARG 109 - HB3 GLU 81 far 0 65 0 - 9.1-12.8 HA ARG 109 - HB2 GLU 81 far 0 39 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3542 from aliabs.peaks (1.39, 1.72, 29.64 ppm; 3.52 A): 4 out of 18 assignments used, quality = 1.00: * HB2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 49 + HB2 ARG 49 OK 37 37 100 100 2.6-3.0 3.0=100 HB3 ARG 49 + HB2 ARG 49 OK 22 22 100 100 1.8-1.8 1.8=100 HB VAL 82 + HB2 GLU 81 OK 21 39 55 97 4.4-6.1 2479/4.6=32...(23) HB VAL 82 - HB3 GLU 81 poor 13 64 20 - 4.6-6.7 HD3 LYS 76 - HB3 GLU 81 poor 6 32 20 - 2.3-9.9 HG LEU 132 - HB3 ARG 109 far 0 96 0 - 5.4-10.6 HB VAL 82 - HB3 ARG 109 far 0 100 0 - 5.4-9.8 HG2 LYS 86 - HB3 ARG 109 far 0 100 0 - 6.9-11.1 HG LEU 132 - HB2 ARG 49 far 0 34 0 - 7.2-10.9 HB2 LEU 69 - HB3 ARG 109 far 0 99 0 - 8.5-11.0 HG2 LYS 86 - HB3 GLU 81 far 0 64 0 - 8.9-11.2 HB2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.0-13.1 HG2 LYS 86 - HB2 GLU 81 far 0 39 0 - 9.3-11.3 HG LEU 116 - HB3 ARG 109 far 0 93 0 - 9.3-12.3 HB2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.5-12.1 HG LEU 132 - HB2 GLU 81 far 0 35 0 - 9.7-11.3 HG LEU 116 - HB2 ARG 49 far 0 33 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3543 from aliabs.peaks (1.72, 1.72, 29.64 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 109 + HB3 ARG 109 OK 100 100 - 100 HB3 GLU 81 + HB3 GLU 81 OK 63 63 - 100 HB2 GLU 81 + HB2 GLU 81 OK 30 30 - 100 HB2 ARG 49 + HB2 ARG 49 OK 28 28 - 100 Peak 3544 from aliabs.peaks (1.56, 1.72, 29.64 ppm; 5.40 A): 8 out of 24 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.3-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 64 64 100 100 1.7-6.8 ~10042=47, ~10043=45...(34) HD3 LYS 85 + HB3 GLU 81 OK 55 58 95 100 3.2-7.3 ~10042=47, ~10043=45...(33) HD2 LYS 85 + HB2 GLU 81 OK 39 39 100 100 3.3-6.7 ~10042=47, ~10043=45...(42) HD3 LYS 85 + HB2 GLU 81 OK 33 35 95 100 4.2-8.0 ~10042=47, ~10043=45...(41) HG3 ARG 145 + HB3 ARG 109 OK 23 100 40 58 3.0-20.5 9234/3429=6, 3560/1.8=5...(23) HB3 LEU 79 + HB2 GLU 81 OK 23 34 90 76 5.7-7.5 8778/4.0=25, ~9997=17...(15) HD2 LYS 76 - HB3 GLU 81 poor 19 50 45 85 2.0-9.8 8664/11010=21...(20) HB3 LEU 79 - HB3 GLU 81 poor 18 56 40 80 6.1-8.6 8778/4.0=25, ~9997=17...(15) HG2 ARG 145 - HB3 ARG 109 poor 17 100 35 47 2.2-20.5 9234/3429=6, 3551/1.8=5...(15) QB ALA 135 - HB2 GLU 81 poor 16 23 70 - 5.8-8.2 HD2 LYS 76 - HB2 GLU 81 poor 13 30 45 - 3.3-8.7 QB ALA 135 - HB3 ARG 109 poor 13 73 30 59 5.8-8.2 9644/11118=20...(6) HG3 LYS 76 - HB3 GLU 81 poor 10 32 30 - 4.5-8.1 HB2 LEU 126 - HB2 GLU 81 lone 5 38 85 16 5.1-8.9 8778/4.0=9, 6858/8767=3...(5) HB2 LEU 126 - HB3 GLU 81 lone 5 63 70 12 5.5-10.2 8778/4.0=9, 6858/8767=2 QB ALA 135 - HB3 GLU 81 poor 5 40 60 21 5.7-8.5 8851/8850=4...(7) HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 8.8-12.8 HD2 LYS 76 - HB3 ARG 109 far 0 87 0 - 9.3-15.6 HG3 ARG 124 - HB2 GLU 81 far 0 27 0 - 9.6-13.7 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.7-13.5 HG3 LYS 76 - HB3 ARG 109 far 0 60 0 - 9.8-13.0 HG3 ARG 145 - HB2 ARG 49 far 0 38 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 3545 from aliabs.peaks (1.58, 1.72, 29.64 ppm; 4.65 A): 7 out of 21 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 55 58 95 100 1.7-6.8 ~10042=34, 11570/3.0=33...(33) HD3 LYS 85 + HB3 GLU 81 OK 51 64 80 100 3.2-7.3 ~10042=34, ~10043=32...(32) HD3 LYS 85 + HB2 GLU 81 OK 33 39 85 100 4.2-8.0 ~10042=34, ~10043=32...(41) HD2 LYS 85 + HB2 GLU 81 OK 31 35 90 100 3.3-6.7 ~10042=34, 11570/3.0=33...(42) HG LEU 108 + HB3 ARG 109 OK 21 60 55 64 3.6-7.9 7288/7293=26, ~9271=12...(10) HG3 ARG 145 - HB3 ARG 109 poor 11 96 25 47 3.0-20.5 9234/3429=4, 3560/1.8=4...(20) HG2 ARG 145 - HB3 ARG 109 poor 11 96 30 37 2.2-20.5 9234/3429=5, 3535/1.8=4...(13) HB2 LEU 79 - HB2 GLU 81 far 3 30 10 - 6.0-7.1 HB2 LEU 126 - HB2 GLU 81 lone 2 36 60 11 5.1-8.9 8778/4.0=7, 6857/8767=2 HB2 LEU 126 - HB3 GLU 81 lone 2 60 35 9 5.5-10.2 8778/4.0=7, 6857/8767=2 HB3 LEU 79 - HB3 GLU 81 far 2 32 5 - 6.1-8.6 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 6.5-8.5 HG2 ARG 144 - HB3 ARG 109 far 0 73 0 - 7.7-19.2 HB2 LEU 97 - HB3 ARG 109 far 0 65 0 - 8.1-15.4 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 8.8-12.8 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 8.9-12.7 HG3 ARG 124 - HB2 GLU 81 far 0 39 0 - 9.6-13.7 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.7-13.5 HG3 ARG 145 - HB2 ARG 49 far 0 34 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 3546 from aliabs.peaks (3.11, 1.72, 29.64 ppm; 6.80 A): 8 out of 16 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.3-4.2 3.6=100 HB3 PHE 106 + HB3 ARG 109 OK 97 97 100 100 4.6-5.6 3.0/3429=94, ~3428=78...(19) HA ALA 105 + HB3 ARG 109 OK 95 99 100 96 3.7-6.8 10205/4.0=69...(14) HA VAL 80 + HB3 GLU 81 OK 48 48 100 100 5.7-6.5 ~9970=74, ~9969=69...(21) HA VAL 80 + HB2 GLU 81 OK 29 29 100 100 5.5-5.8 ~9970=74, ~9969=69...(24) HA LEU 79 + HB3 GLU 81 OK 27 35 100 78 4.9-6.6 2363/4.6=46, 6870/4.0=30...(8) HD2 ARG 145 + HB3 ARG 109 OK 25 100 40 62 4.1-20.8 3570=6, ~3560=6...(26) HD3 ARG 145 + HB3 ARG 109 OK 24 100 35 68 2.7-21.6 ~3560=6, 3569/1.8=5...(42) HA LEU 79 - HB2 GLU 81 poor 17 20 100 85 4.6-5.6 2363/4.6=46, 6870/4.0=30...(10) HA VAL 80 - HB3 ARG 109 poor 17 85 20 - 7.3-10.4 HA LEU 79 - HB3 ARG 109 poor 13 65 20 - 7.6-11.6 HA TYR 119 - HB2 ARG 49 poor 9 37 25 - 6.8-11.5 HB3 ASN 96 - HB3 ARG 109 far 5 100 5 - 7.5-20.1 HD2 ARG 109 - HB2 GLU 81 far 0 39 0 - 8.8-13.1 HD2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.6-13.3 HD2 ARG 145 - HB3 GLU 81 far 0 64 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 3547 from aliabs.peaks (3.33, 1.72, 29.64 ppm; 5.57 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 3.0-4.1 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 77 97 85 94 4.7-8.2 5.3/10556=39...(10) HD2 ARG 124 - HB2 GLU 81 far 0 36 0 - 9.3-15.4 HD3 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.5-12.0 HB2 TRP 88 - HB3 GLU 81 far 0 59 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3550 from aliabs.peaks (3.61, 1.56, 26.88 ppm; 5.91 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-4.2 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.5-4.2 3.9=100 HA ARG 109 - HG2 ARG 145 poor 19 96 20 - 5.0-22.0 HA ARG 109 - HG3 ARG 145 far 14 96 15 - 5.9-21.0 HD3 PRO 12 - HG2 ARG 55 far 2 42 5 - 5.8-22.5 HD3 PRO 12 - HG3 ARG 55 far 2 41 5 - 4.7-21.6 HD3 PRO 12 - HG2 ARG 145 far 0 59 0 - 7.9-36.2 HD3 PRO 12 - HG3 ARG 145 far 0 59 0 - 8.7-36.6 Violated in 0 structures by 0.00 A. Peak 3551 from aliabs.peaks (1.39, 1.56, 26.88 ppm; 4.33 A): 2 out of 25 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB2 ARG 109 - HG3 ARG 145 far 14 96 15 - 4.1-20.3 HG2 LYS 86 - HG2 ARG 145 far 10 96 10 - 3.7-25.2 HG2 LYS 86 - HG3 ARG 145 far 10 96 10 - 4.2-25.0 HB2 ARG 109 - HG2 ARG 145 poor 8 96 25 35 3.9-20.5 3534=4, 3428/9234=4...(16) HB VAL 82 - HG2 ARG 109 far 5 100 5 - 5.4-10.0 HB VAL 82 - HG3 ARG 109 far 4 73 5 - 5.3-9.6 HG2 LYS 86 - HG3 ARG 109 far 0 73 0 - 5.8-11.1 HG LEU 132 - HG2 ARG 109 far 0 96 0 - 6.4-10.5 HG LEU 132 - HG3 ARG 109 far 0 66 0 - 6.5-10.7 HG2 LYS 86 - HG2 ARG 109 far 0 100 0 - 6.6-11.2 HB3 LEU 39 - HG2 ARG 55 far 0 67 0 - 6.6-14.0 HB3 LEU 39 - HG3 ARG 55 far 0 65 0 - 6.8-14.9 HB2 LEU 69 - HG2 ARG 109 far 0 99 0 - 8.7-12.9 HG2 LYS 36 - HG3 ARG 55 far 0 65 0 - 8.9-23.7 HB2 LEU 69 - HG3 ARG 109 far 0 71 0 - 9.1-12.6 HB2 ARG 35 - HG3 ARG 55 far 0 61 0 - 9.1-20.1 HG LEU 132 - HG2 ARG 145 far 0 90 0 - 9.1-21.4 HB VAL 82 - HG2 ARG 145 far 0 96 0 - 9.4-25.3 HG2 LYS 36 - HG2 ARG 55 far 0 67 0 - 9.6-22.5 HB3 ARG 49 - HG3 ARG 145 far 0 64 0 - 9.7-25.7 HG LEU 116 - HG2 ARG 109 far 0 93 0 - 9.8-13.9 HG LEU 116 - HG3 ARG 109 far 0 63 0 - 9.9-13.5 HB VAL 82 - HG3 ARG 145 far 0 96 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3552 from aliabs.peaks (1.72, 1.56, 26.88 ppm; 4.01 A): 4 out of 30 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HB3 ARG 144 + HG3 ARG 145 OK 38 94 90 45 3.3-6.9 7889/4.9=38, 3570/3.0=6 HB3 ARG 144 + HG2 ARG 145 OK 32 94 75 45 3.4-5.9 7889/4.9=38, 3570/3.0=6 HG3 ARG 140 - HG2 ARG 109 poor 17 87 20 - 4.8-10.2 HB3 ARG 109 - HG3 ARG 145 far 14 96 15 - 3.0-20.5 HD2 LYS 86 - HG3 ARG 145 far 11 74 15 - 3.7-23.0 HD2 LYS 86 - HG3 ARG 109 poor 10 52 20 - 3.5-8.1 HG3 ARG 140 - HG3 ARG 109 far 9 57 15 - 4.6-9.1 HD2 LYS 86 - HG2 ARG 109 far 8 81 10 - 4.2-8.4 HD2 LYS 86 - HG2 ARG 145 far 7 74 10 - 3.4-23.2 HB3 ARG 109 - HG2 ARG 145 poor 7 96 25 30 2.2-20.5 3429/9234=3, 1.8/3551=3...(14) HB3 ARG 144 - HG3 ARG 109 far 4 70 5 - 4.5-16.3 HB3 ARG 144 - HG2 ARG 109 far 0 99 0 - 5.7-17.4 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 6.0-13.5 HB ILE 58 - HG2 ARG 55 far 0 71 0 - 6.3-10.9 HG3 ARG 140 - HG2 ARG 145 far 0 80 0 - 6.6-13.8 HB ILE 58 - HG3 ARG 55 far 0 69 0 - 6.8-10.5 HB3 LEU 95 - HG3 ARG 109 far 0 56 0 - 7.3-15.8 HG3 ARG 89 - HG3 ARG 145 far 0 96 0 - 7.4-32.2 HG3 ARG 89 - HG2 ARG 145 far 0 96 0 - 7.7-32.3 HB2 LYS 85 - HG3 ARG 145 far 0 96 0 - 8.2-27.9 HB2 LYS 85 - HG2 ARG 145 far 0 96 0 - 8.8-28.3 HB3 LEU 95 - HG2 ARG 109 far 0 85 0 - 9.0-16.1 HG3 ARG 89 - HG3 ARG 109 far 0 73 0 - 9.0-15.4 HG3 ARG 89 - HG2 ARG 109 far 0 100 0 - 9.3-14.7 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 9.7-13.5 HB2 ARG 49 - HG3 ARG 145 far 0 78 0 - 9.8-26.4 HB2 LYS 85 - HG2 ARG 109 far 0 100 0 - 9.8-14.1 HB2 LYS 85 - HG3 ARG 109 far 0 73 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3553 from aliabs.peaks (1.56, 1.56, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG2 ARG 109 + HG2 ARG 109 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 96 96 - 100 HG2 ARG 145 + HG2 ARG 145 OK 96 96 - 100 HG2 ARG 55 + HG2 ARG 55 OK 75 75 - 100 HG3 ARG 55 + HG3 ARG 55 OK 73 73 - 100 HG3 ARG 109 + HG3 ARG 109 OK 60 60 - 100 Peak 3554 from aliabs.peaks (1.58, 1.56, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG2 ARG 109 + HG2 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 90 90 - 100 HG3 ARG 145 + HG3 ARG 145 OK 90 90 - 100 HG3 ARG 109 + HG3 ARG 109 OK 73 73 - 100 HG2 ARG 55 + HG2 ARG 55 OK 58 58 - 100 HG3 ARG 55 + HG3 ARG 55 OK 53 53 - 100 Reference assignment not found: HG3 ARG 109 - HG2 ARG 109 Peak 3555 from aliabs.peaks (3.11, 1.56, 26.88 ppm; 3.50 A): 8 out of 34 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 47 97 55 88 3.9-7.5 ~3429=16, ~3428=16...(25) HB3 PHE 106 + HG3 ARG 109 OK 23 68 40 86 3.7-7.7 ~3429=16, ~3428=16...(23) HB3 PHE 106 - HG3 ARG 145 poor 18 92 40 49 1.9-19.6 ~10385=18, 2.5/10520=6...(15) HB3 PHE 106 - HG2 ARG 145 poor 18 92 40 49 2.1-19.4 ~10385=18, 2.5/10520=6...(15) HD3 ARG 145 - HG2 ARG 109 far 15 100 15 - 2.2-19.3 HD2 ARG 145 - HG3 ARG 109 far 11 73 15 - 2.0-18.8 HD3 ARG 145 - HG3 ARG 109 far 11 73 15 - 2.2-19.5 HA ALA 105 - HG3 ARG 109 far 11 70 15 - 3.9-7.8 HA ALA 105 - HG2 ARG 109 far 10 99 10 - 4.4-7.6 HD2 ARG 109 - HG3 ARG 145 far 10 96 10 - 3.4-18.1 HD2 ARG 109 - HG2 ARG 145 far 5 96 5 - 4.6-19.0 HA ALA 105 - HG2 ARG 145 far 5 94 5 - 4.4-24.1 HD2 ARG 145 - HG2 ARG 109 lone 3 100 25 13 2.4-18.6 3546/2.8=1, 3536/2.8=1 HA ALA 105 - HG3 ARG 145 far 0 94 0 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 85 0 - 5.9-10.1 HB3 HIS 10 - HG3 ARG 55 far 0 37 0 - 6.3-26.5 HA LEU 79 - HG2 ARG 109 far 0 65 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 56 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 54 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 54 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 41 0 - 7.1-10.8 HB3 HIS 10 - HG2 ARG 55 far 0 38 0 - 7.8-25.7 HB3 ASN 96 - HG3 ARG 109 far 0 73 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 100 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 78 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 78 0 - 9.5-23.7 HD3 ARG 145 - HG3 ARG 55 far 0 73 0 - 9.7-32.6 HD3 ARG 145 - HG2 ARG 55 far 0 75 0 - 9.8-33.5 Violated in 0 structures by 0.00 A. Peak 3556 from aliabs.peaks (3.33, 1.56, 26.88 ppm; 5.42 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB2 TRP 88 + HG2 ARG 109 OK 21 97 25 87 5.2-9.1 5.3/8920=50, 3547/2.8=30...(7) HB2 TRP 88 - HG3 ARG 109 poor 13 67 20 - 4.1-9.5 HD3 ARG 109 - HG2 ARG 145 poor 10 96 35 29 4.6-18.2 3.6/3551=4, 5.2/3550=3...(8) HB2 TRP 88 - HG2 ARG 145 far 9 91 10 - 6.0-25.9 HD3 ARG 109 - HG3 ARG 145 poor 7 96 25 27 4.6-18.1 3.6/3560=3, 3581/1.8=3...(8) HB2 TRP 88 - HG3 ARG 145 far 5 91 5 - 6.1-26.1 Violated in 0 structures by 0.00 A. Peak 3559 from aliabs.peaks (3.61, 1.58, 26.88 ppm; 4.94 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.5-4.2 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-4.2 3.9=100 HA ARG 109 - HG2 ARG 145 far 8 82 10 - 5.0-22.0 HA ARG 109 - HG3 ARG 145 far 8 82 10 - 5.9-21.0 HD3 PRO 12 - HG2 ARG 55 far 1 21 5 - 5.8-22.5 HD3 PRO 12 - HG2 ARG 145 far 0 47 0 - 7.9-36.2 HD3 PRO 12 - HG3 ARG 145 far 0 47 0 - 8.7-36.6 Violated in 0 structures by 0.00 A. Peak 3560 from aliabs.peaks (1.39, 1.58, 26.88 ppm; 4.54 A): 2 out of 27 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 2.8=100 HB2 ARG 109 - HG3 ARG 145 poor 16 82 20 - 4.1-20.3 HG2 LYS 86 - HG2 ARG 145 far 12 82 15 - 3.7-25.2 HG2 LYS 86 - HG3 ARG 145 far 8 82 10 - 4.2-25.0 HB2 ARG 109 - HG2 ARG 145 poor 8 82 25 37 3.9-20.5 3535=4, 3428/9234=4...(16) HB VAL 82 - HG3 ARG 109 far 5 100 5 - 5.3-9.6 HG2 LYS 86 - HG3 ARG 109 far 5 100 5 - 5.8-11.1 HB VAL 82 - HG2 ARG 109 far 4 73 5 - 5.4-10.0 HG LEU 132 - HG2 ARG 109 far 0 66 0 - 6.4-10.5 HG LEU 132 - HG3 ARG 109 far 0 96 0 - 6.5-10.7 HG2 LYS 86 - HG2 ARG 109 far 0 73 0 - 6.6-11.2 HB3 LEU 39 - HG2 ARG 55 far 0 35 0 - 6.6-14.0 HG LEU 116 - HG3 ARG 124 far 0 60 0 - 7.3-13.7 HB2 LEU 69 - HG3 ARG 124 far 0 68 0 - 7.4-13.4 HG LEU 132 - HG3 ARG 124 far 0 63 0 - 8.3-15.8 HB2 ARG 35 - HG3 ARG 124 far 0 58 0 - 8.6-17.4 HB2 LEU 69 - HG2 ARG 109 far 0 71 0 - 8.7-12.9 HB2 LEU 69 - HG3 ARG 109 far 0 99 0 - 9.1-12.6 HG LEU 132 - HG2 ARG 145 far 0 74 0 - 9.1-21.4 HB VAL 82 - HG2 ARG 145 far 0 82 0 - 9.4-25.3 HG2 LYS 36 - HG2 ARG 55 far 0 35 0 - 9.6-22.5 HB3 ARG 49 - HG3 ARG 145 far 0 51 0 - 9.7-25.7 HB3 LEU 39 - HG3 ARG 124 far 0 62 0 - 9.8-16.9 HG LEU 116 - HG2 ARG 109 far 0 63 0 - 9.8-13.9 HG LEU 116 - HG3 ARG 109 far 0 93 0 - 9.9-13.5 HB VAL 82 - HG3 ARG 145 far 0 82 0 - 10.0-24.8 Violated in 0 structures by 0.00 A. Peak 3561 from aliabs.peaks (1.72, 1.58, 26.88 ppm; 3.42 A): 2 out of 31 assignments used, quality = 1.00: * HB3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 2.8=100 HB3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 2.8=100 HB3 ARG 144 - HG3 ARG 145 poor 20 79 80 32 3.3-6.9 7889/4.9=26, 3570/3.0=4 HB3 ARG 144 - HG2 ARG 145 poor 17 79 70 32 3.4-5.9 7889/4.9=26, 3570/3.0=4 HB3 ARG 109 - HG3 ARG 145 far 12 82 15 - 3.0-20.5 HD2 LYS 86 - HG2 ARG 145 far 6 59 10 - 3.4-23.2 HB3 ARG 144 - HG3 ARG 109 far 5 99 5 - 4.5-16.3 HG3 ARG 140 - HG3 ARG 109 far 4 87 5 - 4.6-9.1 HD2 LYS 86 - HG3 ARG 109 far 4 81 5 - 3.5-8.1 HD2 LYS 86 - HG3 ARG 145 far 3 59 5 - 3.7-23.0 HG3 ARG 140 - HG2 ARG 109 far 3 57 5 - 4.8-10.2 HB3 ARG 109 - HG2 ARG 145 lone 3 82 25 13 2.2-20.5 3429/9234=2, 1.8/3535=2...(8) HD2 LYS 86 - HG2 ARG 109 far 3 52 5 - 4.2-8.4 HB3 ARG 144 - HG2 ARG 109 far 0 70 0 - 5.7-17.4 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 6.0-13.5 HB ILE 58 - HG2 ARG 55 far 0 37 0 - 6.3-10.9 HG3 ARG 140 - HG2 ARG 145 far 0 65 0 - 6.6-13.8 HB3 LEU 95 - HG3 ARG 109 far 0 85 0 - 7.3-15.8 HG3 ARG 89 - HG3 ARG 145 far 0 82 0 - 7.4-32.2 HG3 ARG 89 - HG2 ARG 145 far 0 82 0 - 7.7-32.3 HB2 LYS 85 - HG3 ARG 145 far 0 82 0 - 8.2-27.9 HB2 LYS 85 - HG2 ARG 145 far 0 82 0 - 8.8-28.3 HB3 LEU 95 - HG2 ARG 109 far 0 56 0 - 9.0-16.1 HG3 ARG 89 - HG3 ARG 109 far 0 100 0 - 9.0-15.4 HG3 ARG 89 - HG2 ARG 109 far 0 73 0 - 9.3-14.7 HB3 LEU 95 - HG3 ARG 124 far 0 53 0 - 9.4-19.2 HB2 GLU 81 - HG3 ARG 124 far 0 56 0 - 9.6-13.7 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 9.7-13.5 HB2 ARG 49 - HG3 ARG 145 far 0 63 0 - 9.8-26.4 HB2 LYS 85 - HG2 ARG 109 far 0 73 0 - 9.8-14.1 HB2 LYS 85 - HG3 ARG 109 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3562 from aliabs.peaks (1.56, 1.58, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HG3 ARG 109 + HG3 ARG 109 OK 90 90 - 100 HG2 ARG 145 + HG2 ARG 145 OK 81 81 - 100 HG3 ARG 145 + HG3 ARG 145 OK 81 81 - 100 HG2 ARG 109 + HG2 ARG 109 OK 73 73 - 100 HG3 ARG 124 + HG3 ARG 124 OK 49 49 - 100 HG2 ARG 55 + HG2 ARG 55 OK 40 40 - 100 Reference assignment not found: HG2 ARG 109 - HG3 ARG 109 Peak 3563 from aliabs.peaks (1.58, 1.58, 26.88 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG3 ARG 109 + HG3 ARG 109 OK 100 100 - 100 HG2 ARG 145 + HG2 ARG 145 OK 74 74 - 100 HG3 ARG 145 + HG3 ARG 145 OK 74 74 - 100 HG3 ARG 124 + HG3 ARG 124 OK 69 69 - 100 HG2 ARG 109 + HG2 ARG 109 OK 60 60 - 100 HG2 ARG 55 + HG2 ARG 55 OK 29 29 - 100 Peak 3564 from aliabs.peaks (3.11, 1.58, 26.88 ppm; 3.66 A): 8 out of 34 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 82 82 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 40 68 65 91 3.9-7.5 ~3429=18, ~3428=18...(25) HB3 PHE 106 + HG3 ARG 109 OK 35 97 40 90 3.7-7.7 ~3429=18, ~3428=18...(25) HD2 ARG 145 - HG2 ARG 109 poor 18 73 25 - 2.4-18.6 HB3 PHE 106 - HG3 ARG 145 poor 16 77 40 53 1.9-19.6 ~10385=20, 2.5/10520=6...(15) HB3 PHE 106 - HG2 ARG 145 poor 16 77 40 53 2.1-19.4 ~10385=20, ~10520=6...(15) HD2 ARG 145 - HG3 ARG 109 far 15 100 15 - 2.0-18.8 HD3 ARG 145 - HG3 ARG 109 far 15 100 15 - 2.2-19.5 HA ALA 105 - HG3 ARG 109 far 15 99 15 - 3.9-7.8 HD2 ARG 109 - HG2 ARG 145 far 12 82 15 - 4.6-19.0 HD3 ARG 145 - HG2 ARG 109 far 11 73 15 - 2.2-19.3 HD2 ARG 109 - HG3 ARG 145 far 8 82 10 - 3.4-18.1 HA ALA 105 - HG2 ARG 109 far 7 70 10 - 4.4-7.6 HA ALA 105 - HG2 ARG 145 far 4 79 5 - 4.4-24.1 HA ALA 105 - HG3 ARG 145 far 0 79 0 - 5.4-25.2 HA VAL 80 - HG2 ARG 109 far 0 56 0 - 5.9-10.1 HA TYR 119 - HG3 ARG 124 far 0 67 0 - 6.3-10.3 HA LEU 79 - HG2 ARG 109 far 0 41 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 85 0 - 6.7-9.5 HB3 HIS 10 - HG3 ARG 145 far 0 43 0 - 6.8-42.2 HB3 HIS 10 - HG2 ARG 145 far 0 43 0 - 7.0-42.3 HA LEU 79 - HG3 ARG 109 far 0 65 0 - 7.1-10.8 HA LEU 79 - HG3 ARG 124 far 0 39 0 - 7.5-11.6 HB3 ASN 96 - HG3 ARG 109 far 0 100 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 73 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 63 0 - 8.7-23.0 HA VAL 80 - HG3 ARG 124 far 0 53 0 - 9.3-15.2 HA VAL 80 - HG2 ARG 145 far 0 63 0 - 9.5-23.7 HD3 ARG 145 - HG2 ARG 55 far 0 40 0 - 9.8-33.5 Violated in 0 structures by 0.00 A. Peak 3565 from aliabs.peaks (3.33, 1.58, 26.88 ppm; 6.79 A): 5 out of 10 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 65 65 100 100 2.3-3.0 3.0=100 HB2 TRP 88 + HG3 ARG 109 OK 60 97 70 89 4.1-9.5 3547/2.8=40, 7297/4.3=38...(6) HB2 TRP 88 + HG2 ARG 109 OK 52 67 85 91 5.2-9.1 3547/2.8=40, 7297/4.3=38...(7) HB3 PHE 38 - HG3 ARG 124 poor 19 54 35 - 5.7-14.9 HB2 TRP 88 - HG2 ARG 145 poor 15 76 20 - 6.0-25.9 HD3 ARG 109 - HG2 ARG 145 poor 15 82 45 40 4.6-18.2 3.6/3560=6, 5.2/3559=5...(15) HD3 ARG 109 - HG3 ARG 145 poor 13 82 40 39 4.6-18.1 3.6/3560=7, 3.6/3544=3...(14) HB2 TRP 88 - HG3 ARG 145 far 11 76 15 - 6.1-26.1 Violated in 0 structures by 0.00 A. Peak 3568 from aliabs.peaks (3.61, 3.11, 43.50 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.99: * HA ARG 109 + HD2 ARG 109 OK 99 100 100 99 2.1-4.9 5.2=67, 3524/1.8=58...(18) HA ARG 109 - HD2 ARG 145 far 5 99 5 - 5.5-22.3 HA ARG 109 - HD3 ARG 145 far 5 99 5 - 5.2-22.9 HD3 PRO 12 - HD2 ARG 145 far 3 63 5 - 5.7-34.7 HD3 PRO 12 - HD3 ARG 145 far 0 63 0 - 6.9-35.3 Violated in 3 structures by 0.04 A. Peak 3569 from aliabs.peaks (1.39, 3.11, 43.50 ppm; 4.15 A): 1 out of 13 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.0-3.8 3.6=100 HG2 LYS 86 - HD2 ARG 145 poor 20 99 20 - 4.4-23.6 HB2 ARG 109 - HD2 ARG 145 far 15 99 15 - 4.5-20.9 HB2 ARG 109 - HD3 ARG 145 far 15 99 15 - 3.6-21.6 HG2 LYS 86 - HD3 ARG 145 far 15 99 15 - 4.4-24.8 HG LEU 132 - HD2 ARG 109 far 10 96 10 - 5.5-8.4 HB VAL 82 - HD2 ARG 109 far 0 100 0 - 5.7-9.5 HG2 LYS 86 - HD2 ARG 109 far 0 100 0 - 7.4-11.8 HG LEU 132 - HD3 ARG 145 far 0 93 0 - 8.4-22.7 HG LEU 132 - HD2 ARG 145 far 0 94 0 - 8.5-22.5 HB VAL 82 - HD3 ARG 145 far 0 99 0 - 9.0-26.6 HB VAL 82 - HD2 ARG 145 far 0 99 0 - 9.6-25.8 HG LEU 116 - HD2 ARG 109 far 0 93 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3570 from aliabs.peaks (1.72, 3.11, 43.50 ppm; 5.88 A): 4 out of 22 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-4.2 3.6=100 HG3 ARG 140 + HD2 ARG 109 OK 73 87 90 93 2.7-9.1 3.8/11646=78...(6) HB3 ARG 144 + HD2 ARG 145 OK 68 97 95 74 2.0-8.4 7889/6.0=62, 3552/3.0=15...(6) HB3 ARG 144 + HD3 ARG 145 OK 66 96 90 76 2.9-8.6 7889/6.0=62, 3552/3.0=15...(6) HD2 LYS 86 - HD3 ARG 145 poor 19 77 25 - 4.2-22.9 HB3 ARG 109 - HD2 ARG 145 poor 18 99 35 53 4.1-20.8 ~3560=5, 1.8/3569=4...(22) HB3 ARG 109 - HD3 ARG 145 poor 18 99 30 59 2.7-21.6 ~3560=5, 1.8/3569=4...(28) HD2 LYS 86 - HD2 ARG 145 poor 16 78 20 - 3.8-21.7 HD2 LYS 86 - HD2 ARG 109 poor 13 81 60 27 4.6-8.9 5.4/10743=22...(3) HG3 ARG 140 - HD2 ARG 145 far 13 85 15 - 4.3-15.0 HG3 ARG 89 - HD2 ARG 145 far 10 99 10 - 6.6-31.5 HG3 ARG 89 - HD3 ARG 145 far 10 99 10 - 6.0-32.7 HB3 ARG 144 - HD2 ARG 109 lone 1 99 25 3 6.4-15.9 HG3 ARG 140 - HD3 ARG 145 lone 0 84 25 2 3.8-15.3 HB2 LYS 85 - HD2 ARG 145 far 0 99 0 - 7.6-28.0 HB2 LYS 85 - HD3 ARG 145 far 0 99 0 - 7.9-29.0 HB ILE 58 - HD2 ARG 145 far 0 96 0 - 8.1-29.4 HB2 GLU 81 - HD2 ARG 109 far 0 89 0 - 8.8-13.1 HB3 LEU 95 - HD2 ARG 109 far 0 85 0 - 9.0-17.7 HB ILE 58 - HD3 ARG 145 far 0 95 0 - 9.2-29.6 HB3 GLU 81 - HD2 ARG 109 far 0 100 0 - 9.6-13.3 HB3 GLU 81 - HD2 ARG 145 far 0 98 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 3571 from aliabs.peaks (1.56, 3.11, 43.50 ppm; 6.80 A): 12 out of 26 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 98 98 100 100 2.4-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 QB ALA 135 + HD2 ARG 109 OK 73 73 100 99 3.8-7.2 9689/9669=48...(20) HG2 ARG 109 + HD2 ARG 145 OK 30 99 45 66 2.4-18.6 2.8/3569=5, ~3560=5...(37) HG2 ARG 109 + HD3 ARG 145 OK 26 99 40 65 2.2-19.3 ~3560=5, 2.8/3569=5...(35) HG3 ARG 109 + HD3 ARG 145 OK 24 87 40 68 2.2-19.5 ~3560=5, 2.8/3569=5...(43) HG3 ARG 109 + HD2 ARG 145 OK 24 88 40 67 2.0-18.8 2.8/3569=5, ~3560=5...(40) HG3 ARG 145 + HD2 ARG 109 OK 22 100 50 44 3.4-18.1 3560/3.6=6, ~3556=4...(16) QB ALA 135 - HD2 ARG 145 poor 14 71 20 - 4.8-19.1 QB ALA 135 - HD3 ARG 145 poor 14 70 20 - 4.4-19.4 HG2 ARG 145 - HD2 ARG 109 poor 14 100 35 40 4.6-19.0 3550/3568=6, 3560/3.6=5...(13) HB3 LEU 79 - HD2 ARG 109 far 9 95 10 - 7.2-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 99 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 94 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 99 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 98 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 98 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 99 0 - 9.8-33.5 HG3 LYS 76 - HD2 ARG 109 far 0 60 0 - 9.8-15.3 HD3 LYS 85 - HD3 ARG 145 far 0 93 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 100 0 - 9.9-14.8 HG3 LYS 76 - HD3 ARG 145 far 0 57 0 - 9.9-31.0 Violated in 0 structures by 0.00 A. Peak 3572 from aliabs.peaks (1.58, 3.11, 43.50 ppm; 6.80 A): 12 out of 30 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD3 ARG 145 OK 27 99 40 68 2.2-19.5 ~3560=5, 2.8/3569=5...(43) HG3 ARG 109 + HD2 ARG 145 OK 27 99 40 67 2.0-18.8 2.8/3569=5, ~3560=5...(40) HG2 ARG 109 + HD2 ARG 145 OK 26 88 45 66 2.4-18.6 2.8/3569=5, ~3560=5...(37) HG2 ARG 144 + HD3 ARG 145 OK 25 70 50 72 4.8-9.8 7890/6.0=29, 3.0/3570=16...(10) HG2 ARG 109 + HD3 ARG 145 OK 23 87 40 65 2.2-19.3 ~3560=5, 2.8/3569=5...(35) HG3 ARG 145 + HD2 ARG 109 OK 22 96 50 44 3.4-18.1 3560/3.6=7, ~3556=4...(16) HG LEU 108 - HD2 ARG 109 poor 18 60 30 - 7.0-10.0 HG2 ARG 144 - HD2 ARG 145 poor 15 71 30 70 4.7-9.3 7890/6.0=29, 3.0/3570=17...(9) HG2 ARG 145 - HD2 ARG 109 poor 13 96 35 39 4.6-19.0 3560/3.6=6, 3559/3568=5...(13) HG LEU 108 - HD3 ARG 145 poor 11 57 20 - 7.0-25.6 HB2 LEU 79 - HD2 ARG 109 far 9 89 10 - 7.5-11.4 HG2 ARG 144 - HD2 ARG 109 far 7 73 10 - 8.0-16.7 HB3 LEU 79 - HD2 ARG 109 far 6 60 10 - 7.2-11.4 HG LEU 108 - HD2 ARG 145 far 3 58 5 - 7.1-24.7 HD2 LYS 85 - HD2 ARG 145 far 0 94 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HG2 ARG 141 - HD3 ARG 145 far 0 60 0 - 9.2-16.7 HG2 ARG 141 - HD2 ARG 145 far 0 61 0 - 9.3-16.8 HB2 LEU 126 - HD2 ARG 109 far 0 97 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 77 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 93 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 82 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 98 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 96 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 3573 from aliabs.peaks (3.11, 3.11, 43.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 109 + HD2 ARG 109 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 99 99 - 100 HD3 ARG 145 + HD3 ARG 145 OK 98 98 - 100 Peak 3574 from aliabs.peaks (3.33, 3.11, 43.50 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 109 - HD3 ARG 145 far 15 99 15 - 4.2-19.4 HD3 ARG 109 - HD2 ARG 145 far 5 99 5 - 3.1-18.8 HB2 TRP 88 - HD3 ARG 145 far 0 94 0 - 5.2-26.1 HB2 TRP 88 - HD2 ARG 145 far 0 95 0 - 5.8-24.9 HB2 TRP 88 - HD2 ARG 109 far 0 97 0 - 6.7-10.0 Violated in 0 structures by 0.00 A. Peak 3577 from aliabs.peaks (3.61, 3.33, 43.50 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.1-4.5 5.2=100 Violated in 0 structures by 0.00 A. Peak 3578 from aliabs.peaks (1.39, 3.33, 43.50 ppm; 4.42 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.0-4.2 3.6=100 HG LEU 132 - HD3 ARG 109 far 10 96 10 - 4.6-9.1 HB VAL 82 - HD3 ARG 109 far 0 100 0 - 6.0-8.6 HG2 LYS 86 - HD3 ARG 109 far 0 100 0 - 6.3-12.0 HG LEU 116 - HD3 ARG 109 far 0 93 0 - 9.3-13.5 HB2 LEU 69 - HD3 ARG 109 far 0 99 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 3579 from aliabs.peaks (1.72, 3.33, 43.50 ppm; 4.43 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 3.0-4.1 3.6=100 HG3 ARG 140 + HD3 ARG 109 OK 25 87 50 59 3.9-8.5 11575/10333=33...(8) HB3 ARG 144 - HD3 ARG 109 far 5 99 5 - 5.0-17.5 HD2 LYS 86 - HD3 ARG 109 lone 2 80 35 9 3.5-9.3 5.4/10744=5, 3570/1.8=2 HB3 LEU 95 - HD3 ARG 109 far 0 85 0 - 8.2-17.1 HB2 LYS 85 - HD3 ARG 109 far 0 100 0 - 9.0-13.6 HB2 GLU 81 - HD3 ARG 109 far 0 89 0 - 9.5-12.0 HG3 ARG 89 - HD3 ARG 109 far 0 100 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3580 from aliabs.peaks (1.56, 3.33, 43.50 ppm; 4.40 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.2-3.0 3.0=100 QB ALA 135 + HD3 ARG 109 OK 57 73 85 92 3.5-6.1 9689/9668=59...(14) HG3 ARG 145 - HD3 ARG 109 far 15 100 15 - 4.6-18.1 HG2 ARG 145 - HD3 ARG 109 poor 5 100 25 22 4.6-18.2 3551/3.6=3, 3556=3...(7) HB3 LEU 79 - HD3 ARG 109 far 0 94 0 - 7.8-10.4 HG3 LYS 76 - HD3 ARG 109 far 0 60 0 - 9.2-13.8 HD3 LYS 85 - HD3 ARG 109 far 0 96 0 - 9.4-14.1 HD2 LYS 85 - HD3 ARG 109 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 3581 from aliabs.peaks (1.58, 3.33, 43.50 ppm; 4.59 A): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HG3 ARG 145 - HD3 ARG 109 poor 19 96 20 - 4.6-18.1 HG2 ARG 145 - HD3 ARG 109 poor 7 96 30 23 4.6-18.2 3560/3.6=3, 3556=2...(7) HG LEU 108 - HD3 ARG 109 far 6 60 10 - 6.0-9.9 HG2 ARG 144 - HD3 ARG 109 far 0 73 0 - 6.9-18.4 HB3 LEU 79 - HD3 ARG 109 far 0 60 0 - 7.8-10.4 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 8.3-10.4 HD3 LYS 85 - HD3 ARG 109 far 0 100 0 - 9.4-14.1 HD2 LYS 85 - HD3 ARG 109 far 0 96 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 3582 from aliabs.peaks (3.11, 3.33, 43.50 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 145 - HD3 ARG 109 far 15 100 15 - 4.2-19.4 HD2 ARG 145 - HD3 ARG 109 far 5 100 5 - 3.1-18.8 HA ALA 105 - HD3 ARG 109 far 0 99 0 - 5.3-9.3 HA VAL 80 - HD3 ARG 109 far 0 85 0 - 5.6-7.7 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 5.7-8.6 HA LEU 79 - HD3 ARG 109 far 0 65 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 3583 from aliabs.peaks (3.33, 3.33, 43.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 109 + HD3 ARG 109 OK 100 100 - 100 Peak 3586 from aliabs.peaks (3.82, 3.82, 66.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 110 + HA THR 110 OK 100 100 - 100 Peak 3587 from aliabs.peaks (4.11, 3.82, 66.23 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 110 + HA THR 110 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 145 - HA THR 110 far 0 85 0 - 6.0-17.8 HD3 PRO 118 - HA THR 110 far 0 87 0 - 7.5-11.2 HA VAL 53 - HA THR 110 far 0 65 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3588 from aliabs.peaks (1.04, 3.82, 66.23 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 2.6-2.9 3600=100, 3599/3.0=40...(16) HG3 LYS 114 - HA THR 110 poor 17 97 25 72 3.2-7.5 ~9290=10, ~10638=10...(20) QD2 LEU 69 - HA THR 110 far 0 73 0 - 5.8-8.3 QG2 VAL 53 - HA THR 110 far 0 90 0 - 7.7-11.3 HB2 LEU 116 - HA THR 110 far 0 97 0 - 8.1-10.8 QD2 LEU 116 - HA THR 110 far 0 97 0 - 8.3-9.9 Violated in 1 structures by 0.00 A. Peak 3591 from aliabs.peaks (2.19, 3.82, 66.23 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.94: * HB2 MET 113 + HA THR 110 OK 94 100 95 99 2.7-5.6 3724/9280=63...(16) HB3 PRO 57 - HA THR 110 far 0 100 0 - 7.6-11.3 HB2 MET 46 - HA THR 110 far 0 100 0 - 9.1-12.0 Violated in 11 structures by 0.48 A. Peak 3592 from aliabs.peaks (2.27, 3.82, 66.23 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HA THR 110 OK 99 100 100 99 3.2-5.2 1.8/3591=80...(19) HG2 MET 113 + HA THR 110 OK 82 83 100 99 1.8-5.2 3.0/3591=62, 3.3/9280=56...(24) Violated in 2 structures by 0.02 A. Peak 3593 from aliabs.peaks (3.71, 4.11, 68.41 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 2.6-4.1 3452=93, 10240/2.1=70...(10) HA LEU 108 - HB THR 110 far 4 76 5 - 5.3-6.6 HA ILE 136 - HB THR 110 far 0 100 0 - 6.2-9.2 Violated in 2 structures by 0.01 A. Peak 3595 from aliabs.peaks (3.82, 4.11, 68.41 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 110 + HB THR 110 OK 100 100 100 100 2.8-3.0 3.0=100 HA ALA 104 - HB THR 110 far 0 60 0 - 7.9-9.4 HA GLN 133 - HB THR 110 far 0 71 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 3596 from aliabs.peaks (4.11, 4.11, 68.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 110 + HB THR 110 OK 100 100 - 100 Peak 3597 from aliabs.peaks (1.04, 4.11, 68.41 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 110 + HB THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HB THR 110 far 0 97 0 - 4.4-8.8 QD2 LEU 69 - HB THR 110 far 0 73 0 - 6.0-7.9 QG2 VAL 53 - HB THR 110 far 0 90 0 - 8.6-12.3 QD2 LEU 116 - HB THR 110 far 0 97 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3600 from aliabs.peaks (3.82, 1.04, 21.00 ppm; 2.82 A): 1 out of 11 assignments used, quality = 0.98: * HA THR 110 + QG2 THR 110 OK 98 100 100 98 2.6-2.9 3588=87, 3.0/3599=38...(14) HA GLN 47 - QG2 VAL 53 poor 17 67 25 - 3.7-7.3 HA GLN 133 - QG2 THR 110 far 0 71 0 - 7.0-9.8 HA LEU 66 - QG2 VAL 53 far 0 52 0 - 7.1-9.3 HA ALA 104 - QG2 THR 110 far 0 60 0 - 7.7-9.1 HA THR 110 - QG2 VAL 53 far 0 73 0 - 7.7-11.3 HA3 GLY 50 - QG2 VAL 53 far 0 72 0 - 7.8-10.7 HA GLN 47 - QG2 THR 110 far 0 97 0 - 8.6-12.3 HA LEU 66 - QG2 THR 110 far 0 81 0 - 8.7-10.1 HA3 GLY 50 - QG2 THR 110 far 0 100 0 - 9.8-11.9 HA GLN 133 - QG2 VAL 53 far 0 44 0 - 10.0-14.6 Violated in 3 structures by 0.01 A. Peak 3601 from aliabs.peaks (4.11, 1.04, 21.00 ppm; 2.62 A): 3 out of 10 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 52 + QG2 VAL 53 OK 31 72 85 51 2.9-4.9 3.6/6501=18, 1392/2.1=10...(13) HA VAL 53 + QG2 VAL 53 OK 29 41 100 72 1.9-3.2 3.2=55, 3.0/6501=21...(5) HA ARG 145 - QG2 THR 110 far 4 85 5 - 4.1-16.3 HA VAL 53 - QG2 THR 110 far 0 65 0 - 6.3-9.5 HD3 PRO 118 - QG2 VAL 53 far 0 57 0 - 7.4-11.1 HA PRO 52 - QG2 THR 110 far 0 100 0 - 8.1-11.0 HD3 PRO 118 - QG2 THR 110 far 0 87 0 - 8.4-11.2 HB THR 110 - QG2 VAL 53 far 0 73 0 - 8.6-12.3 HA ARG 145 - QG2 VAL 53 far 0 55 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 3602 from aliabs.peaks (1.04, 1.04, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 110 + QG2 THR 110 OK 100 100 - 100 QG2 VAL 53 + QG2 VAL 53 OK 60 60 - 100 Peak 3605 from aliabs.peaks (4.66, 4.66, 57.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 111 + HA GLN 111 OK 100 100 - 100 Peak 3606 from aliabs.peaks (1.99, 4.66, 57.53 ppm; 4.48 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 111 + HA GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 QE MET 113 - HA GLN 111 far 10 97 10 - 5.5-8.0 QE MET 59 - HA GLN 111 far 9 93 10 - 4.3-9.7 QE MET 11 - HA GLN 111 far 0 100 0 - 7.1-19.6 HB ILE 56 - HA GLN 111 far 0 99 0 - 8.1-9.8 HG3 PRO 52 - HA GLN 111 far 0 99 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3607 from aliabs.peaks (1.90, 4.66, 57.53 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 7.1-10.0 HB3 LYS 24 - HA GLN 111 far 0 100 0 - 7.4-18.4 HG3 PRO 12 - HA GLN 111 far 0 71 0 - 7.6-21.9 HB2 ARG 144 - HA GLN 111 far 0 68 0 - 8.7-20.0 HB2 MET 59 - HA GLN 111 far 0 93 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 3608 from aliabs.peaks (2.13, 4.66, 57.53 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.1-4.2 3.9=100 HB VAL 53 - HA GLN 111 poor 18 100 35 50 5.3-9.5 ~9846=29, 10627/10178=21 HB3 GLN 25 - HA GLN 111 far 0 65 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 3609 from aliabs.peaks (2.78, 4.66, 57.53 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 2.3-4.2 3.9=100 HE2 LYS 114 + HA GLN 111 OK 56 81 70 99 2.8-7.4 4.9/3615=51...(17) HB3 ASN 139 - HA GLN 111 far 0 85 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 3614 from aliabs.peaks (1.65, 4.66, 57.53 ppm; 4.64 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 1.8-5.1 3741=86, 1.8/3615=86...(15) HB2 PRO 57 + HA GLN 111 OK 39 99 45 88 3.9-7.5 11514/3.9=58...(5) HB2 ARG 145 - HA GLN 111 far 0 87 0 - 6.5-19.8 HB2 LEU 95 - HA GLN 111 far 0 92 0 - 6.6-15.8 HG13 ILE 136 - HA GLN 111 far 0 90 0 - 6.8-11.4 HB3 LEU 64 - HA GLN 111 far 0 78 0 - 7.4-9.2 HD2 LYS 24 - HA GLN 111 far 0 78 0 - 8.3-19.4 HG2 ARG 140 - HA GLN 111 far 0 100 0 - 8.7-12.1 Violated in 1 structures by 0.02 A. Peak 3615 from aliabs.peaks (1.45, 4.66, 57.53 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HA GLN 111 OK 100 100 100 100 2.1-4.5 3753=97, 7405/3613=66...(16) HG2 LYS 24 - HA GLN 111 far 0 97 0 - 6.0-20.9 HB3 LEU 66 - HA GLN 111 far 0 95 0 - 8.0-10.6 Violated in 1 structures by 0.01 A. Peak 3616 from aliabs.peaks (3.73, 1.99, 27.32 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 2.3-5.4 10220/3.0=71, 3473=56...(21) HA THR 107 + HB2 GLN 111 OK 72 76 95 100 3.4-7.0 10177/9288=49...(20) HA2 GLY 15 - HB2 GLN 111 far 0 99 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 3618 from aliabs.peaks (4.66, 1.99, 27.32 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 HA MET 11 - HB2 GLN 111 far 0 93 0 - 7.7-22.2 HA GLN 111 - HG3 PRO 52 far 0 98 0 - 9.6-13.4 HA ASP 16 - HB2 GLN 111 far 0 100 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 3619 from aliabs.peaks (1.99, 1.99, 27.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 111 + HB2 GLN 111 OK 100 100 - 100 HG3 PRO 52 + HG3 PRO 52 OK 97 97 - 100 Peak 3620 from aliabs.peaks (1.90, 1.99, 27.32 ppm; 2.99 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 5.1-8.6 HB2 MET 59 - HB2 GLN 111 far 0 93 0 - 6.3-10.7 HG3 PRO 12 - HB2 GLN 111 far 0 71 0 - 7.2-20.4 HB3 LYS 24 - HB2 GLN 111 far 0 100 0 - 7.3-16.3 HB3 LYS 48 - HG3 PRO 52 far 0 72 0 - 8.2-10.2 HB2 LYS 48 - HG3 PRO 52 far 0 56 0 - 8.6-11.0 HB3 ARG 140 - HG3 PRO 52 far 0 97 0 - 9.1-18.8 HB ILE 101 - HB2 GLN 111 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3621 from aliabs.peaks (2.13, 1.99, 27.32 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.2-2.6 3.0=100 HB VAL 53 - HB2 GLN 111 far 0 100 0 - 6.0-11.7 HB VAL 53 - HG3 PRO 52 far 0 98 0 - 6.4-8.4 HB3 GLN 25 - HB2 GLN 111 far 0 65 0 - 8.6-17.4 HB VAL 73 - HB2 GLN 111 far 0 99 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 3622 from aliabs.peaks (2.78, 1.99, 27.32 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 114 + HB2 GLN 111 OK 52 81 65 99 5.2-9.5 ~10205=63, ~9340=53...(13) HE2 LYS 114 - HG3 PRO 52 lone 1 76 30 4 5.4-12.0 8243/9845=1 HB3 ASN 139 - HB2 GLN 111 far 0 85 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3626 from aliabs.peaks (3.73, 1.90, 27.32 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 3.0-4.9 10220/3.0=97...(17) HA THR 107 + HB3 GLN 111 OK 76 76 100 100 5.1-6.6 ~9254=73, ~10165=72...(18) HA2 GLY 15 - HB3 GLN 111 far 5 99 5 - 8.0-16.4 HA3 GLY 15 - HB3 GLN 111 far 0 90 0 - 9.2-17.3 HA ILE 91 - HB3 GLN 111 far 0 78 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 3628 from aliabs.peaks (4.66, 1.90, 27.32 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 2.9=100 HA MET 11 - HB3 GLN 111 far 0 93 0 - 7.6-21.7 HA ASP 16 - HB3 GLN 111 far 0 100 0 - 8.6-19.8 Violated in 0 structures by 0.00 A. Peak 3629 from aliabs.peaks (1.99, 1.90, 27.32 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 59 - HB3 GLN 111 poor 19 93 20 - 2.5-8.5 HB ILE 56 - HB3 GLN 111 far 0 99 0 - 6.5-8.4 QE MET 113 - HB3 GLN 111 far 0 97 0 - 6.6-8.7 QE MET 11 - HB3 GLN 111 far 0 100 0 - 6.7-17.8 HB VAL 63 - HB3 GLN 111 far 0 97 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 3630 from aliabs.peaks (1.90, 1.90, 27.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 111 + HB3 GLN 111 OK 100 100 - 100 Peak 3631 from aliabs.peaks (2.13, 1.90, 27.32 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 53 - HB3 GLN 111 far 5 100 5 - 5.7-10.2 HB3 GLN 25 - HB3 GLN 111 far 0 65 0 - 7.8-16.6 HB VAL 73 - HB3 GLN 111 far 0 99 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 3632 from aliabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB3 GLN 111 OK 48 81 60 99 4.7-9.4 ~10205=63, ~9340=53...(9) Violated in 0 structures by 0.00 A. Peak 3637 from aliabs.peaks (4.66, 2.13, 32.10 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.1-4.2 3.9=100 HA MET 11 - HG2 GLN 111 far 5 93 5 - 5.6-21.2 Violated in 0 structures by 0.00 A. Peak 3638 from aliabs.peaks (1.99, 2.13, 32.10 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.2-2.6 3.0=100 QE MET 59 + HG2 GLN 111 OK 51 93 85 64 1.9-7.4 10409/8373=28...(9) QE MET 11 - HG2 GLN 111 far 5 100 5 - 4.7-16.8 QE MET 113 - HG2 GLN 111 far 0 97 0 - 6.9-9.7 HB ILE 56 - HG2 GLN 111 far 0 99 0 - 7.4-9.7 HB VAL 63 - HG2 GLN 111 far 0 97 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 3639 from aliabs.peaks (1.90, 2.13, 32.10 ppm; 3.64 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 12 - HG2 GLN 111 far 4 71 5 - 5.1-18.7 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 5.2-10.7 HB2 MET 59 - HG2 GLN 111 far 0 93 0 - 5.7-9.3 HB3 LYS 24 - HG2 GLN 111 far 0 100 0 - 7.1-16.6 HB ILE 101 - HG2 GLN 111 far 0 99 0 - 8.4-12.7 HB2 GLN 62 - HG2 GLN 111 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 3640 from aliabs.peaks (2.13, 2.13, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 111 + HG2 GLN 111 OK 100 100 - 100 Peak 3641 from aliabs.peaks (2.78, 2.13, 32.10 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 111 + HG2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HG2 GLN 111 far 8 81 10 - 5.6-10.5 HB3 ASN 139 - HG2 GLN 111 far 0 85 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 3646 from aliabs.peaks (4.66, 2.78, 32.10 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-4.2 3.9=100 HA MET 11 - HG3 GLN 111 far 5 93 5 - 5.3-22.9 HA ASP 16 - HG3 GLN 111 far 0 100 0 - 9.3-19.5 HA ASN 139 - HG3 GLN 111 far 0 96 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 3647 from aliabs.peaks (1.99, 2.78, 32.10 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 59 + HG3 GLN 111 OK 91 93 100 98 3.0-7.3 10409/8372=84...(11) HB ILE 56 + HG3 GLN 111 OK 52 99 55 95 6.6-10.5 1456/8372=40, ~11023=33...(13) QE MET 113 + HG3 GLN 111 OK 37 97 50 76 6.6-9.4 9333/9287=32...(7) QE MET 11 - HG3 GLN 111 far 10 100 10 - 5.2-17.6 HB VAL 63 - HG3 GLN 111 far 5 97 5 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 3648 from aliabs.peaks (1.90, 2.78, 32.10 ppm; 6.72 A): 3 out of 7 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 69 + HG3 GLN 111 OK 38 99 40 95 5.3-10.8 11377/8372=41, ~2047=29...(14) HB2 MET 59 + HG3 GLN 111 OK 22 93 40 60 6.5-10.0 4.2/3647=38...(4) HB3 LYS 24 - HG3 GLN 111 far 5 100 5 - 6.3-18.0 HG3 PRO 12 - HG3 GLN 111 far 4 71 5 - 5.0-20.0 HB ILE 101 - HG3 GLN 111 far 0 99 0 - 9.6-11.9 HB2 ARG 144 - HG3 GLN 111 far 0 68 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 3649 from aliabs.peaks (2.13, 2.78, 32.10 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 53 - HG3 GLN 111 far 10 100 10 - 6.2-12.3 HB3 GLN 25 - HG3 GLN 111 far 0 65 0 - 6.7-18.1 HB VAL 73 - HG3 GLN 111 far 0 99 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3650 from aliabs.peaks (2.78, 2.78, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 111 + HG3 GLN 111 OK 100 100 - 100 Peak 3654 from aliabs.peaks (9.19, 3.93, 62.06 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HA TYR 112 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3655 from aliabs.peaks (3.93, 3.93, 62.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 112 + HA TYR 112 OK 100 100 - 100 Peak 3656 from aliabs.peaks (3.25, 3.93, 62.06 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HA TYR 112 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3657 from aliabs.peaks (3.41, 3.93, 62.06 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HA TYR 112 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3658 from aliabs.peaks (6.93, 3.93, 62.06 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HA TYR 112 OK 100 100 100 100 2.0-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3665 from aliabs.peaks (9.19, 3.25, 38.88 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3666 from aliabs.peaks (3.93, 3.25, 38.88 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-3.0 2.9=100 HA PHE 106 - HB2 TYR 112 poor 13 63 20 - 7.9-11.0 HA LYS 86 - HB2 TYR 112 far 0 81 0 - 9.4-13.0 HA MET 46 - HB2 TYR 112 far 0 89 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3667 from aliabs.peaks (3.25, 3.25, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB2 TYR 112 OK 100 100 - 100 Peak 3668 from aliabs.peaks (3.41, 3.25, 38.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 74 - HB2 TYR 112 far 0 100 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 3669 from aliabs.peaks (6.93, 3.25, 38.88 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB2 TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 3672 from aliabs.peaks (3.61, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 109 + HB3 TYR 112 OK 100 100 100 100 2.8-5.9 3528=100, 3527/1.8=98...(16) Violated in 0 structures by 0.00 A. Peak 3674 from aliabs.peaks (3.93, 3.41, 38.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.2-3.0 2.9=100 HA PHE 106 - HB3 TYR 112 far 9 63 15 - 7.8-9.6 HA LYS 86 - HB3 TYR 112 far 0 81 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3675 from aliabs.peaks (3.25, 3.41, 38.88 ppm; 6.21 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 112 + HB3 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3676 from aliabs.peaks (3.41, 3.41, 38.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB3 TYR 112 OK 100 100 - 100 Peak 3677 from aliabs.peaks (6.93, 3.41, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 3681 from aliabs.peaks (4.00, 4.00, 60.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 113 + HA MET 113 OK 100 100 - 100 Peak 3682 from aliabs.peaks (2.19, 4.00, 60.14 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 10 100 10 - 5.0-8.6 HG2 PRO 129 - HA MET 113 far 0 90 0 - 8.0-12.0 HB3 PRO 57 - HA MET 113 far 0 100 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 3683 from aliabs.peaks (2.27, 4.00, 60.14 ppm; 4.90 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + HA MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.7-3.8 3.7=100 HG3 GLU 120 - HA MET 113 far 13 87 15 - 6.0-10.3 HG2 GLU 120 - HA MET 113 far 5 96 5 - 6.1-10.1 HG3 PRO 129 - HA MET 113 far 0 99 0 - 8.6-11.9 HG2 GLU 131 - HA MET 113 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3684 from aliabs.peaks (2.25, 4.00, 60.14 ppm; 5.67 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HA MET 113 OK 100 100 100 100 2.7-3.8 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HA MET 113 far 0 96 0 - 8.6-11.9 HG2 GLU 131 - HA MET 113 far 0 76 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3685 from aliabs.peaks (2.75, 4.00, 60.14 ppm; 4.63 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 113 + HA MET 113 OK 100 100 100 100 2.1-4.2 3.7=100 HE2 LYS 114 + HA MET 113 OK 62 92 70 97 3.2-8.1 1.8/3821=34, 3694/3.0=33...(14) HB3 TYR 70 - HA MET 113 far 12 83 15 - 5.9-9.2 HB3 GLU 120 - HA MET 113 lone 1 76 35 5 4.8-8.8 9575/10293=2 HB3 MET 46 - HA MET 113 far 0 73 0 - 6.5-10.2 HB2 PHE 38 - HA MET 113 far 0 87 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 3686 from aliabs.peaks (2.00, 4.00, 60.14 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 1.4-4.4 3724/3.0=90, 3723=79...(23) HB2 GLN 111 - HA MET 113 far 0 97 0 - 7.4-8.6 HB3 ARG 124 - HA MET 113 far 0 97 0 - 7.5-11.8 HG3 GLU 122 - HA MET 113 far 0 98 0 - 7.9-11.8 QE MET 59 - HA MET 113 far 0 100 0 - 8.1-12.6 Violated in 2 structures by 0.01 A. Peak 3688 from aliabs.peaks (3.82, 2.19, 33.08 ppm; 5.14 A): 2 out of 6 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 2.7-5.6 3591=100, 9280/3724=90...(17) HA GLN 133 + HB2 MET 113 OK 56 71 95 84 3.9-7.3 9337/3724=34...(8) HA GLN 47 - HB2 MET 113 far 0 97 0 - 8.7-13.2 HB2 SER 127 - HB2 MET 113 far 0 65 0 - 8.9-13.6 HA LEU 66 - HB2 MET 113 far 0 81 0 - 9.3-11.8 HA3 GLY 50 - HB2 MET 113 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3689 from aliabs.peaks (8.87, 2.19, 33.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3690 from aliabs.peaks (4.00, 2.19, 33.08 ppm; 6.72 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 100 100 100 100 3.9-5.7 3.0/3696=99, ~3713=64...(22) HB3 SER 127 - HB2 MET 113 far 0 100 0 - 8.7-14.3 HA LEU 69 - HB2 MET 113 far 0 97 0 - 8.7-13.4 HB3 SER 138 - HB2 MET 113 far 0 100 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 3691 from aliabs.peaks (2.19, 2.19, 33.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 113 + HB2 MET 113 OK 100 100 - 100 Peak 3692 from aliabs.peaks (2.27, 2.19, 33.08 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + HB2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 113 + HB2 MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 GLU 120 - HB2 MET 113 far 0 87 0 - 7.4-11.6 HG2 GLU 120 - HB2 MET 113 far 0 96 0 - 7.6-11.3 HG3 PRO 129 - HB2 MET 113 far 0 99 0 - 8.0-13.4 HG2 GLU 131 - HB2 MET 113 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 3693 from aliabs.peaks (2.25, 2.19, 33.08 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG3 PRO 129 - HB2 MET 113 far 0 96 0 - 8.0-13.4 HG2 GLU 131 - HB2 MET 113 far 0 76 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 3694 from aliabs.peaks (2.75, 2.19, 33.08 ppm; 5.51 A): 2 out of 6 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB2 MET 113 OK 82 92 90 99 1.8-7.8 7.0/3696=39, 3703/1.8=38...(17) HB3 GLU 120 - HB2 MET 113 far 4 76 5 - 6.6-11.1 HB3 TYR 70 - HB2 MET 113 far 0 83 0 - 7.3-11.4 HB3 MET 46 - HB2 MET 113 far 0 73 0 - 8.1-11.6 HB3 ASP 137 - HB2 MET 113 far 0 97 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3695 from aliabs.peaks (2.00, 2.19, 33.08 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 1.5-3.6 3724=100, 3704/1.8=80...(16) HB2 GLN 111 - HB2 MET 113 far 0 97 0 - 6.4-9.8 QE MET 59 - HB2 MET 113 far 0 100 0 - 7.7-13.0 HG3 GLU 122 - HB2 MET 113 far 0 98 0 - 8.9-13.9 HB3 ARG 124 - HB2 MET 113 far 0 97 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3697 from aliabs.peaks (3.82, 2.27, 33.08 ppm; 5.92 A): 2 out of 10 assignments used, quality = 1.00: * HA THR 110 + HB3 MET 113 OK 100 100 100 100 3.2-5.2 3591/1.8=100...(19) HA GLN 133 + HB3 MET 113 OK 55 71 100 77 4.0-6.2 3688/1.8=34...(6) HB2 SER 100 - HG2 GLN 62 far 8 53 15 - 6.0-14.7 HB2 SER 100 - HG3 GLN 62 far 5 51 10 - 5.2-14.4 HA ALA 104 - HG2 GLN 62 far 0 31 0 - 7.9-12.3 HA ALA 104 - HG3 GLN 62 far 0 30 0 - 7.9-12.5 HB2 SER 127 - HB3 MET 113 far 0 65 0 - 8.3-13.7 HA LEU 66 - HB3 MET 113 far 0 81 0 - 9.1-11.3 HA GLN 47 - HB3 MET 113 far 0 97 0 - 9.5-14.4 HA LEU 66 - HG2 GLN 62 far 0 45 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3698 from aliabs.peaks (8.87, 2.27, 33.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HB3 MET 113 OK 100 100 100 100 2.5-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3699 from aliabs.peaks (4.00, 2.27, 33.08 ppm; 5.18 A): 4 out of 12 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 114 + HB3 MET 113 OK 100 100 100 100 3.8-5.7 ~3696=58, ~7398=54...(20) HA VAL 63 + HG2 GLN 62 OK 33 40 90 91 4.2-6.9 ~8342=45, ~8344=39...(11) HA VAL 63 + HG3 GLN 62 OK 29 38 85 91 4.3-7.3 ~8342=45, 3.2/8344=33...(10) HB3 SER 100 - HG2 GLN 62 far 3 55 5 - 6.1-13.4 HB3 SER 100 - HG3 GLN 62 far 3 53 5 - 6.6-14.4 HB3 SER 138 - HB3 MET 113 far 0 100 0 - 8.5-12.7 HA LEU 69 - HB3 MET 113 far 0 97 0 - 9.4-12.5 HB2 SER 138 - HB3 MET 113 far 0 100 0 - 9.5-14.1 HB2 SER 103 - HG2 GLN 62 far 0 55 0 - 9.7-16.1 HB3 SER 127 - HB3 MET 113 far 0 100 0 - 9.7-14.0 HA LEU 69 - HG2 GLN 62 far 0 59 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 3700 from aliabs.peaks (2.19, 2.27, 33.08 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: * HB2 MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 25 - HG3 GLN 62 far 3 51 5 - 4.2-12.5 HB2 GLN 25 - HG2 GLN 62 far 0 53 0 - 5.4-13.4 HB2 MET 46 - HB3 MET 113 far 0 100 0 - 7.2-10.6 HB3 PRO 57 - HB3 MET 113 far 0 100 0 - 8.9-14.7 HG2 PRO 129 - HB3 MET 113 far 0 90 0 - 9.3-14.0 HB3 PRO 57 - HG2 GLN 62 far 0 64 0 - 9.6-12.8 HB3 PRO 57 - HG3 GLN 62 far 0 62 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3701 from aliabs.peaks (2.27, 2.27, 33.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + HB3 MET 113 OK 100 100 - 100 HG2 GLN 62 + HG2 GLN 62 OK 59 59 - 100 HG3 GLN 62 + HG3 GLN 62 OK 56 56 - 100 Peak 3702 from aliabs.peaks (2.25, 2.27, 33.08 ppm; diagonal): 3 out of 3 assignments used, quality = 0.97: HB3 MET 113 + HB3 MET 113 OK 83 83 - 100 HG2 GLN 62 + HG2 GLN 62 OK 59 59 - 100 HG3 GLN 62 + HG3 GLN 62 OK 58 58 - 100 Reference assignment not found: HG2 MET 113 - HB3 MET 113 Peak 3703 from aliabs.peaks (2.75, 2.27, 33.08 ppm; 5.31 A): 2 out of 12 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 + HB3 MET 113 OK 81 92 90 98 1.7-8.6 3694/1.8=43, 3685/3.0=32...(18) HB3 GLU 120 - HB3 MET 113 far 11 76 15 - 6.1-10.8 HB3 ASP 13 - HG2 GLN 62 far 5 35 15 - 5.2-11.7 HB3 ASP 13 - HG3 GLN 62 far 5 33 15 - 5.5-11.9 HB3 ASP 16 - HG2 GLN 62 far 3 63 5 - 6.6-14.1 HB2 ASN 96 - HG3 GLN 62 lone 0 61 55 1 2.5-10.8 HB2 ASN 96 - HG2 GLN 62 lone 0 63 35 1 2.2-12.2 HB3 ASP 16 - HG3 GLN 62 far 0 60 0 - 7.3-14.4 HB3 TYR 70 - HB3 MET 113 far 0 83 0 - 7.3-10.9 HB3 MET 46 - HB3 MET 113 far 0 73 0 - 8.2-12.3 HB3 ASP 137 - HB3 MET 113 far 0 97 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3704 from aliabs.peaks (2.00, 2.27, 33.08 ppm; 4.05 A): 1 out of 13 assignments used, quality = 1.00: * QE MET 113 + HB3 MET 113 OK 100 100 100 100 1.8-3.9 3724/1.8=99, 4.2=93...(16) QE MET 11 - HG2 GLN 62 poor 18 60 30 - 3.6-10.6 QE MET 11 - HG3 GLN 62 poor 17 58 30 - 3.5-10.4 HB VAL 63 - HG3 GLN 62 far 9 62 15 - 4.5-8.6 HB VAL 63 - HG2 GLN 62 far 3 64 5 - 5.4-7.9 QE MET 59 - HG3 GLN 62 far 0 61 0 - 5.6-9.6 QE MET 59 - HG2 GLN 62 far 0 63 0 - 6.4-9.1 HB2 GLN 111 - HB3 MET 113 far 0 97 0 - 7.2-9.0 HB ILE 56 - HG2 GLN 62 far 0 51 0 - 7.6-12.0 HB ILE 56 - HG3 GLN 62 far 0 49 0 - 8.0-11.9 HG3 GLU 122 - HB3 MET 113 far 0 98 0 - 8.6-14.2 QE MET 59 - HB3 MET 113 far 0 100 0 - 8.8-13.0 HB3 ARG 124 - HB3 MET 113 far 0 97 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 3706 from aliabs.peaks (8.87, 2.25, 32.75 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 1.3-4.4 5.2=100 Violated in 0 structures by 0.00 A. Peak 3707 from aliabs.peaks (4.00, 2.25, 32.75 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.7-3.8 3.7=100 HA LYS 114 + HG2 MET 113 OK 95 100 95 100 3.2-6.6 3.0/3713=62, ~3729=42...(23) HA LEU 69 - HG2 MET 113 far 0 97 0 - 6.6-12.4 HB3 SER 138 - HG2 MET 113 far 0 100 0 - 9.3-13.0 HB3 SER 127 - HG2 MET 113 far 0 100 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3708 from aliabs.peaks (2.19, 2.25, 32.75 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HG2 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 6.6-10.9 HB3 PRO 57 - HG2 MET 113 far 0 100 0 - 7.8-14.2 HG2 PRO 129 - HG2 MET 113 far 0 90 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 3709 from aliabs.peaks (2.27, 2.25, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 MET 113 + HG2 MET 113 OK 83 83 - 100 Reference assignment not found: HB3 MET 113 - HG2 MET 113 Peak 3710 from aliabs.peaks (2.25, 2.25, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 113 + HG2 MET 113 OK 100 100 - 100 Peak 3711 from aliabs.peaks (2.75, 2.25, 32.75 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 114 + HG2 MET 113 OK 40 92 55 80 1.8-8.3 3694/3.0=23, 3727/3.3=19...(16) HB3 MET 46 - HG2 MET 113 far 0 73 0 - 6.8-12.5 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 7.1-10.9 HB3 TYR 70 - HG2 MET 113 far 0 83 0 - 7.3-11.1 HE3 LYS 76 - HG2 MET 113 far 0 95 0 - 8.5-16.7 HB3 ASP 137 - HG2 MET 113 far 0 97 0 - 9.0-12.3 HB2 ASN 96 - HG2 MET 113 far 0 100 0 - 9.4-23.3 Violated in 0 structures by 0.00 A. Peak 3712 from aliabs.peaks (2.00, 2.25, 32.75 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 2.2-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 97 0 - 5.9-9.6 QE MET 59 - HG2 MET 113 far 0 100 0 - 7.7-12.7 HG3 GLU 122 - HG2 MET 113 far 0 98 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 3714 from aliabs.peaks (8.87, 2.75, 32.75 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 2.8-4.5 5.2=100 Violated in 0 structures by 0.00 A. Peak 3715 from aliabs.peaks (4.00, 2.75, 32.75 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: * HA MET 113 + HG3 MET 113 OK 100 100 100 100 2.1-4.2 3.7=100 HA LYS 114 + HG3 MET 113 OK 60 100 60 100 4.7-6.7 ~3713=39, ~3696=35...(25) HA LEU 69 - HG3 MET 113 far 0 97 0 - 7.9-12.1 HB3 SER 127 - HG3 MET 113 far 0 100 0 - 8.2-13.5 HB3 SER 138 - HG3 MET 113 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3716 from aliabs.peaks (2.19, 2.75, 32.75 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 129 - HG3 MET 113 far 0 90 0 - 7.2-13.7 HB2 MET 46 - HG3 MET 113 far 0 100 0 - 7.4-11.1 HB3 PRO 57 - HG3 MET 113 far 0 100 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 3717 from aliabs.peaks (2.27, 2.75, 32.75 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 113 + HG3 MET 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 113 + HG3 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 HG3 GLU 120 - HG3 MET 113 far 0 87 0 - 6.3-12.7 HG2 GLU 120 - HG3 MET 113 far 0 96 0 - 7.2-13.4 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 7.3-13.2 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 3718 from aliabs.peaks (2.25, 2.75, 32.75 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + HG3 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 113 + HG3 MET 113 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 7.3-13.2 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 3719 from aliabs.peaks (2.75, 2.75, 32.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 113 + HG3 MET 113 OK 100 100 - 100 Peak 3720 from aliabs.peaks (2.00, 2.75, 32.75 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.3-3.4 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 97 0 - 7.2-10.0 QE MET 59 - HG3 MET 113 far 0 100 0 - 9.0-12.8 HG3 GLU 122 - HG3 MET 113 far 0 98 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 3722 from aliabs.peaks (8.87, 2.00, 15.64 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 1.8-4.4 7384/3724=97...(27) Violated in 0 structures by 0.00 A. Peak 3723 from aliabs.peaks (4.00, 2.00, 15.64 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: * HA MET 113 + QE MET 113 OK 100 100 100 100 1.4-4.4 3.0/3724=60, 3.0/3722=45...(22) HA LYS 114 + QE MET 113 OK 27 100 30 90 2.7-6.7 3.0/3729=40...(21) HB3 SER 138 - QE MET 113 far 0 100 0 - 5.5-10.6 HA LEU 69 - QE MET 113 far 0 97 0 - 6.6-12.5 HB2 SER 138 - QE MET 113 far 0 100 0 - 6.6-11.8 HB3 SER 127 - QE MET 113 far 0 100 0 - 6.6-11.3 HA GLU 122 - QE MET 113 far 0 93 0 - 9.5-13.9 Violated in 9 structures by 0.27 A. Peak 3724 from aliabs.peaks (2.19, 2.00, 15.64 ppm; 2.70 A): 1 out of 6 assignments used, quality = 0.95: * HB2 MET 113 + QE MET 113 OK 95 100 100 95 1.5-3.6 1.8/3704=36, 3695=33...(16) HB2 MET 46 - QE MET 113 far 0 100 0 - 5.8-10.6 HG2 PRO 129 - QE MET 113 far 0 90 0 - 7.6-11.5 HB3 PRO 57 - QE MET 113 far 0 100 0 - 8.0-12.8 HB3 LYS 86 - QE MET 113 far 0 99 0 - 9.6-14.3 HG2 GLU 75 - QE MET 113 far 0 97 0 - 9.7-15.7 Violated in 7 structures by 0.18 A. Peak 3725 from aliabs.peaks (2.27, 2.00, 15.64 ppm; 2.88 A): 2 out of 8 assignments used, quality = 1.00: * HB3 MET 113 + QE MET 113 OK 98 100 100 98 1.8-3.9 1.8/3724=72, 3704=46...(14) HG2 MET 113 + QE MET 113 OK 81 83 100 98 2.2-3.4 3.3=64, 3.0/3724=48...(16) HG2 GLU 120 - QE MET 113 far 5 96 5 - 3.9-10.0 HG3 GLU 120 - QE MET 113 far 4 87 5 - 3.1-10.4 HG2 GLU 131 - QE MET 113 far 0 100 0 - 6.6-9.7 HG3 PRO 129 - QE MET 113 far 0 99 0 - 7.4-10.7 HG3 GLU 81 - QE MET 113 far 0 78 0 - 7.9-12.5 HG3 GLU 75 - QE MET 113 far 0 87 0 - 9.7-15.7 Violated in 1 structures by 0.01 A. Peak 3726 from aliabs.peaks (2.25, 2.00, 15.64 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 113 + QE MET 113 OK 100 100 100 100 2.2-3.4 3.3=76, 3.0/3724=54...(19) HB3 MET 113 + QE MET 113 OK 82 83 100 99 1.8-3.9 1.8/3724=78, 3704=41...(14) HG2 GLU 131 - QE MET 113 far 0 76 0 - 6.6-9.7 HG3 PRO 129 - QE MET 113 far 0 96 0 - 7.4-10.7 Violated in 1 structures by 0.00 A. Peak 3727 from aliabs.peaks (2.75, 2.00, 15.64 ppm; 3.00 A): 2 out of 12 assignments used, quality = 1.00: * HG3 MET 113 + QE MET 113 OK 99 100 100 99 2.3-3.4 3.3=72, 3.0/3724=52...(22) HE2 LYS 114 + QE MET 113 OK 37 92 55 73 2.3-7.8 10211=15, 3694/3724=15...(15) HB3 GLU 120 - QE MET 113 far 8 76 10 - 4.2-9.7 HB3 TYR 70 - QE MET 113 far 0 83 0 - 4.5-10.9 HB3 ASP 137 - QE MET 113 far 0 97 0 - 6.0-9.9 HB3 MET 46 - QE MET 113 far 0 73 0 - 6.5-11.8 HE3 LYS 76 - QE MET 113 far 0 95 0 - 7.0-14.2 HB2 ASN 84 - QE MET 113 far 0 73 0 - 7.6-12.0 HE2 LYS 76 - QE MET 113 far 0 99 0 - 8.4-15.0 HB2 PHE 38 - QE MET 113 far 0 87 0 - 8.4-17.4 HB2 ASN 96 - QE MET 113 far 0 100 0 - 8.7-19.8 HB2 ASN 54 - QE MET 113 far 0 100 0 - 9.8-15.7 Violated in 6 structures by 0.06 A. Peak 3728 from aliabs.peaks (2.00, 2.00, 15.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 113 + QE MET 113 OK 100 100 - 100 Peak 3729 from aliabs.peaks (7.38, 2.00, 15.64 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + QE MET 113 OK 100 100 100 100 3.1-4.9 7402=100, 3.0/3722=100...(27) H GLY 77 - QE MET 113 far 0 73 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3730 from aliabs.peaks (7.38, 4.00, 58.65 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 77 + HA GLU 75 OK 21 22 100 98 3.4-4.5 8622/2.9=77, 6820/3.6=62...(7) H LYS 114 - HA LEU 69 far 0 68 0 - 9.3-11.9 H GLY 77 - HA LEU 69 far 0 42 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3731 from aliabs.peaks (4.00, 4.00, 58.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LYS 114 + HA LYS 114 OK 100 100 - 100 HA GLU 122 + HA GLU 122 OK 65 65 - 100 HA LEU 69 + HA LEU 69 OK 65 65 - 100 HA GLU 75 + HA GLU 75 OK 26 26 - 100 Peak 3732 from aliabs.peaks (1.65, 4.00, 58.65 ppm; 3.36 A): 3 out of 22 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 68 + HA LEU 69 OK 36 48 80 94 3.7-5.2 1966/2.9=30, ~1974=26...(28) HB2 LEU 95 + HA LEU 69 OK 29 57 55 93 1.9-8.5 3.1/9066=41...(28) HG2 ARG 140 - HA LYS 114 far 5 100 5 - 3.7-11.8 HG13 ILE 136 - HA LYS 114 far 5 90 5 - 4.0-10.2 HB VAL 71 - HA LEU 69 far 3 57 5 - 4.8-6.2 HG2 ARG 124 - HA GLU 75 far 2 36 5 - 4.6-11.2 HB3 LEU 26 - HA LEU 69 far 0 67 0 - 6.2-12.2 HD3 LYS 93 - HA LEU 69 far 0 58 0 - 6.5-11.8 HB3 LEU 64 - HA LEU 69 far 0 46 0 - 6.6-8.3 HB VAL 71 - HA GLU 75 far 0 30 0 - 7.4-8.5 HG2 ARG 124 - HA GLU 122 far 0 71 0 - 7.4-9.5 HB2 PRO 57 - HA LEU 69 far 0 65 0 - 7.7-12.2 HG2 ARG 124 - HA LEU 69 far 0 67 0 - 8.0-11.0 HD2 LYS 24 - HA LEU 69 far 0 46 0 - 8.1-17.9 HB2 LEU 87 - HA LEU 69 far 0 32 0 - 8.4-13.0 HB2 ARG 145 - HA LYS 114 far 0 87 0 - 8.4-20.9 HG3 LYS 34 - HA LEU 69 far 0 46 0 - 8.5-18.5 HD3 LYS 93 - HA GLU 75 far 0 31 0 - 8.8-17.8 HB2 LEU 95 - HA GLU 75 far 0 30 0 - 9.3-15.9 HB2 PRO 57 - HA LYS 114 far 0 99 0 - 9.8-13.0 HD2 LYS 48 - HA LYS 114 far 0 92 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 3733 from aliabs.peaks (1.45, 4.00, 58.65 ppm; 3.67 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 91 - HA LEU 69 far 3 57 5 - 4.8-7.0 HG LEU 126 - HA GLU 75 far 2 34 5 - 4.8-9.7 HG2 LYS 24 - HA LEU 69 far 0 63 0 - 5.3-16.4 HB3 LYS 123 - HA GLU 122 far 0 72 0 - 5.7-6.6 HG LEU 126 - HA GLU 122 far 0 68 0 - 6.1-10.0 HB2 LYS 76 - HA GLU 75 far 0 24 0 - 6.3-6.6 HB3 LEU 66 - HA LEU 69 far 0 60 0 - 6.8-8.2 HG12 ILE 91 - HA GLU 75 far 0 30 0 - 8.7-10.5 HG2 LYS 24 - HA LYS 114 far 0 97 0 - 9.3-24.1 HB2 LYS 76 - HA LEU 69 far 0 46 0 - 9.5-11.0 HB3 LEU 66 - HA LYS 114 far 0 95 0 - 9.6-12.7 HG2 LYS 24 - HA GLU 75 far 0 33 0 - 9.7-22.9 HG LEU 126 - HA LEU 69 far 0 64 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3734 from aliabs.peaks (0.45, 4.00, 58.65 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.4-4.2 3.6=100 QG2 VAL 82 - HA LEU 69 far 3 63 5 - 5.2-6.8 QG2 VAL 82 - HA GLU 75 far 0 33 0 - 6.0-7.2 Violated in 4 structures by 0.06 A. Peak 3735 from aliabs.peaks (1.05, 4.00, 58.65 ppm; 3.43 A): 3 out of 14 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.1-3.9 3777=100, 2.9/3737=47...(25) QG2 THR 110 + HA LYS 114 OK 68 97 75 94 3.9-5.9 10638/3737=34...(18) HG13 ILE 91 + HA LEU 69 OK 26 63 50 83 3.7-7.1 2967/8975=41...(13) QG2 VAL 53 - HA LYS 114 poor 13 68 30 65 4.4-8.4 ~9870=26, ~9833=16...(9) QD2 LEU 116 - HA LEU 69 far 0 49 0 - 5.5-9.8 QD2 LEU 116 - HA LYS 114 far 0 83 0 - 6.4-8.4 HB2 LEU 116 - HA LYS 114 far 0 100 0 - 6.8-8.7 HB2 LEU 116 - HA LEU 69 far 0 68 0 - 7.3-11.1 HG13 ILE 91 - HA GLU 75 far 0 33 0 - 8.2-10.2 QD2 LEU 116 - HA GLU 122 far 0 53 0 - 8.4-10.8 HB2 LEU 116 - HA GLU 122 far 0 72 0 - 9.2-12.4 HG2 ARG 35 - HA LEU 69 far 0 68 0 - 9.5-16.0 HG2 ARG 35 - HA GLU 75 far 0 36 0 - 9.7-21.8 QG2 THR 110 - HA LEU 69 far 0 63 0 - 9.7-11.6 Violated in 2 structures by 0.01 A. Peak 3736 from aliabs.peaks (1.42, 4.00, 58.65 ppm; 3.98 A): 1 out of 12 assignments used, quality = 1.00: * HD2 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-5.4 1.8/3799=74, 2.9/3777=72...(35) HG12 ILE 91 - HA LEU 69 poor 17 57 30 - 4.8-7.0 HG2 LYS 24 - HA LEU 69 far 2 49 5 - 5.3-16.4 HB3 LYS 123 - HA GLU 122 far 0 40 0 - 5.7-6.6 HG LEU 116 - HA LYS 114 far 0 81 0 - 6.0-7.9 HG3 LYS 93 - HA LEU 69 far 0 63 0 - 6.1-11.1 HG2 ARG 49 - HA LYS 114 far 0 63 0 - 6.3-9.4 HG LEU 116 - HA LEU 69 far 0 48 0 - 6.8-9.6 HG12 ILE 91 - HA GLU 75 far 0 30 0 - 8.7-10.5 HG2 LYS 24 - HA LYS 114 far 0 83 0 - 9.3-24.1 HB2 ARG 35 - HA LEU 69 far 0 51 0 - 9.7-15.0 HG2 LYS 24 - HA GLU 75 far 0 25 0 - 9.7-22.9 Violated in 7 structures by 0.16 A. Peak 3737 from aliabs.peaks (1.49, 4.00, 58.65 ppm; 3.84 A): 1 out of 14 assignments used, quality = 1.00: * HD3 LYS 114 + HA LYS 114 OK 100 100 100 100 3.6-5.3 3799=87, 2.9/3777=69...(34) HB2 LYS 123 - HA GLU 122 far 0 47 0 - 5.7-6.6 HG LEU 126 - HA GLU 122 far 0 36 0 - 6.1-10.0 HB3 LEU 29 - HA LEU 69 far 0 65 0 - 6.3-11.4 HB2 LYS 76 - HA GLU 75 far 0 29 0 - 6.3-6.6 HB3 LEU 66 - HA LEU 69 far 0 41 0 - 6.8-8.2 HG3 PRO 57 - HA LEU 69 far 0 35 0 - 7.1-10.0 HB2 LYS 76 - HA LEU 69 far 0 55 0 - 9.5-11.0 HB3 LEU 66 - HA LYS 114 far 0 71 0 - 9.6-12.7 HG3 PRO 57 - HA LYS 114 far 0 63 0 - 9.7-11.7 HG LEU 126 - HA LEU 69 far 0 34 0 - 9.8-12.4 HG2 LYS 34 - HA LEU 69 far 0 55 0 - 9.8-19.7 QB ALA 134 - HA LYS 114 far 0 99 0 - 9.8-12.6 HD3 LYS 114 - HA LEU 69 far 0 68 0 - 9.8-15.7 Violated in 16 structures by 0.51 A. Peak 3738 from aliabs.peaks (2.76, 4.00, 58.65 ppm; 4.11 A): 2 out of 19 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 1.8-4.6 3784/3777=67...(32) HG3 MET 113 + HA LYS 114 OK 27 92 30 99 4.7-6.7 ~3713=30, 3.0/3690=28...(24) HB2 ASN 96 - HA LEU 69 far 8 51 15 - 4.3-12.9 HB3 TYR 119 - HA GLU 122 far 0 56 0 - 5.7-8.0 HE3 LYS 76 - HA GLU 75 far 0 36 0 - 6.6-8.8 HE2 LYS 76 - HA GLU 75 far 0 35 0 - 6.7-8.8 HG3 GLN 111 - HA LEU 69 far 0 48 0 - 7.0-12.2 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 7.1-9.6 HE3 LYS 76 - HA LEU 69 far 0 68 0 - 7.5-9.7 HG3 MET 113 - HA LEU 69 far 0 57 0 - 7.9-12.1 HB2 ASN 54 - HA LYS 114 far 0 85 0 - 8.0-14.4 HB3 TYR 119 - HA LYS 114 far 0 87 0 - 8.1-11.1 HE2 LYS 76 - HA LEU 69 far 0 65 0 - 8.1-10.6 HB2 PHE 38 - HA GLU 122 far 0 72 0 - 8.2-18.5 HB2 ASP 41 - HA GLU 122 far 0 68 0 - 8.7-16.4 HE2 LYS 114 - HA LEU 69 far 0 68 0 - 9.2-15.8 HB3 PHE 43 - HA LYS 114 far 0 87 0 - 9.4-12.9 HB3 ASP 137 - HA LYS 114 far 0 100 0 - 9.5-14.2 HB2 PHE 38 - HA LEU 69 far 0 67 0 - 9.7-12.8 Violated in 5 structures by 0.04 A. Peak 3739 from aliabs.peaks (2.82, 4.00, 58.65 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 1.9-4.9 3827/3737=73...(33) HB2 ASN 139 - HA LYS 114 far 5 99 5 - 5.1-15.0 HB3 ASN 139 - HA LYS 114 far 0 90 0 - 6.4-14.8 HB2 ASN 128 - HA GLU 122 far 0 59 0 - 7.0-13.8 HB3 ASP 41 - HA GLU 122 far 0 51 0 - 7.7-14.7 HB2 ASN 130 - HA GLU 122 far 0 72 0 - 9.5-16.5 HB3 ASN 54 - HA LYS 114 far 0 71 0 - 9.5-15.1 Violated in 3 structures by 0.05 A. Peak 3740 from aliabs.peaks (8.12, 4.00, 58.65 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 115 + HA LYS 114 OK 100 100 100 100 3.4-3.6 3.6=100 H TYR 115 - HA LEU 69 far 0 68 0 - 9.2-12.6 H LEU 87 - HA LEU 69 far 0 68 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 3741 from aliabs.peaks (4.66, 1.65, 33.25 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HB2 LYS 114 OK 100 100 100 100 1.8-5.1 3615/1.8=91, 3614=83...(15) HA ASN 139 - HB2 LYS 114 far 0 96 0 - 8.1-17.7 HA MET 11 - HB2 LYS 114 far 0 93 0 - 9.4-27.2 Violated in 1 structures by 0.01 A. Peak 3743 from aliabs.peaks (4.00, 1.65, 33.25 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.5-6.6 HB THR 107 - HB2 LYS 114 far 0 63 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 3744 from aliabs.peaks (1.65, 1.65, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 114 + HB2 LYS 114 OK 100 100 - 100 Peak 3745 from aliabs.peaks (1.45, 1.65, 33.25 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 24 - HB2 LYS 114 far 0 97 0 - 8.7-23.4 HB3 LEU 66 - HB2 LYS 114 far 0 95 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3746 from aliabs.peaks (0.45, 1.65, 33.25 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3747 from aliabs.peaks (1.05, 1.65, 33.25 ppm; 3.67 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 110 + HB2 LYS 114 OK 96 97 100 98 2.1-5.1 9290/3789=46...(19) QG2 VAL 53 + HB2 LYS 114 OK 44 68 75 85 3.5-7.3 2.1/9870=40...(15) QD2 LEU 116 - HB2 LYS 114 far 0 83 0 - 5.6-8.6 HB2 LEU 116 - HB2 LYS 114 far 0 100 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 3748 from aliabs.peaks (1.42, 1.65, 33.25 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.2-3.8 3.6=100 HG LEU 116 - HB2 LYS 114 far 8 81 10 - 5.1-8.0 HG2 ARG 49 - HB2 LYS 114 far 0 63 0 - 7.3-11.2 HG2 LYS 24 - HB2 LYS 114 far 0 83 0 - 8.7-23.4 Violated in 0 structures by 0.00 A. Peak 3749 from aliabs.peaks (1.49, 1.65, 33.25 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.9-4.2 3.6=100 HG3 PRO 57 - HB2 LYS 114 far 0 63 0 - 7.1-10.6 HB3 LEU 66 - HB2 LYS 114 far 0 71 0 - 9.7-12.2 Violated in 18 structures by 0.30 A. Peak 3750 from aliabs.peaks (2.76, 1.65, 33.25 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-4.6 4.9=100 HG3 MET 113 + HB2 LYS 114 OK 78 92 85 100 5.0-8.6 3714/9313=44...(21) HG3 GLN 111 + HB2 LYS 114 OK 74 81 95 97 4.1-8.6 3.9/3741=91...(7) HB2 ASN 54 - HB2 LYS 114 poor 17 85 20 - 6.3-12.4 HB3 PHE 43 - HB2 LYS 114 far 9 87 10 - 8.2-11.9 HB2 ASN 96 - HB2 LYS 114 far 0 85 0 - 8.9-23.3 HB3 TYR 119 - HB2 LYS 114 far 0 87 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3751 from aliabs.peaks (2.82, 1.65, 33.25 ppm; 5.80 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.8-4.7 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 7 71 10 - 7.2-12.9 HB2 ASN 139 - HB2 LYS 114 far 5 99 5 - 5.6-16.0 HB3 ASN 139 - HB2 LYS 114 far 5 90 5 - 6.2-15.2 Violated in 0 structures by 0.00 A. Peak 3752 from aliabs.peaks (8.12, 1.65, 33.25 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 LYS 114 OK 100 100 100 100 2.3-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 3753 from aliabs.peaks (4.66, 1.45, 33.25 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 111 + HB3 LYS 114 OK 100 100 100 100 2.1-4.5 3615=100, 3613/7405=67...(16) HA ASN 139 - HB3 LYS 114 far 0 96 0 - 7.9-16.8 HA MET 11 - HB3 LYS 114 far 0 93 0 - 8.9-26.0 Violated in 1 structures by 0.01 A. Peak 3755 from aliabs.peaks (4.00, 1.45, 33.25 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 5.5-6.6 HB THR 107 - HB3 LYS 114 far 0 63 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3756 from aliabs.peaks (1.65, 1.45, 33.25 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HB3 LYS 114 far 0 90 0 - 5.8-10.8 HG2 ARG 140 - HB3 LYS 114 far 0 100 0 - 5.8-12.0 HB2 ARG 145 - HB3 LYS 114 far 0 87 0 - 6.6-21.1 HB2 PRO 57 - HB3 LYS 114 far 0 99 0 - 7.2-10.2 HB2 LEU 95 - HB3 LYS 114 far 0 92 0 - 9.1-17.9 HD2 LYS 24 - HB3 LYS 114 far 0 78 0 - 9.8-22.5 Violated in 0 structures by 0.00 A. Peak 3757 from aliabs.peaks (1.45, 1.45, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 114 + HB3 LYS 114 OK 100 100 - 100 Peak 3758 from aliabs.peaks (0.45, 1.45, 33.25 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3759 from aliabs.peaks (1.05, 1.45, 33.25 ppm; 3.74 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 QG2 THR 110 + HB3 LYS 114 OK 96 97 100 98 1.9-4.9 9290/3.6=45...(18) QG2 VAL 53 + HB3 LYS 114 OK 29 68 50 85 3.7-7.9 ~9870=48, 8236/10260=24...(15) QD2 LEU 116 - HB3 LYS 114 far 0 83 0 - 6.4-8.4 HB2 LEU 116 - HB3 LYS 114 far 0 100 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 3760 from aliabs.peaks (1.42, 1.45, 33.25 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.1-3.5 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 81 0 - 5.6-7.6 HG2 LYS 24 - HB3 LYS 114 far 0 83 0 - 8.3-22.5 HG2 ARG 49 - HB3 LYS 114 far 0 63 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 3761 from aliabs.peaks (1.49, 1.45, 33.25 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 3.3-3.6 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 0 63 0 - 7.0-10.3 HB3 LEU 66 - HB3 LYS 114 far 0 71 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 3763 from aliabs.peaks (2.82, 1.45, 33.25 ppm; 5.31 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 1.9-4.2 4.9=100 HB2 ASN 139 - HB3 LYS 114 far 5 99 5 - 5.2-14.9 HB3 ASN 139 - HB3 LYS 114 far 5 90 5 - 5.8-14.0 HB3 ASN 54 - HB3 LYS 114 far 0 71 0 - 7.3-14.1 Violated in 0 structures by 0.00 A. Peak 3764 from aliabs.peaks (8.12, 1.45, 33.25 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.0-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 3766 from aliabs.peaks (4.00, 0.45, 24.49 ppm; 4.60 A): 3 out of 11 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.4-4.2 3.6=100 HA LEU 69 + QG2 VAL 82 OK 53 87 65 93 5.2-6.8 8573/8594=64...(13) HA GLU 81 + QG2 VAL 82 OK 49 49 100 100 4.8-5.4 3.6/6896=80, 2.9/8776=69...(29) HA MET 113 - HG2 LYS 114 far 10 100 10 - 5.2-7.6 HA GLU 75 - QG2 VAL 82 far 7 71 10 - 6.0-7.2 HB3 SER 127 - QG2 VAL 82 far 0 90 0 - 6.5-10.1 HA MET 113 - QG2 VAL 82 far 0 90 0 - 8.2-11.1 HB THR 107 - HG2 LYS 114 far 0 63 0 - 8.9-12.4 HB3 SER 138 - HG2 LYS 114 far 0 100 0 - 9.1-18.2 HB2 SER 138 - HG2 LYS 114 far 0 100 0 - 9.3-19.4 HB THR 107 - QG2 VAL 82 far 0 51 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3767 from aliabs.peaks (1.65, 0.45, 24.49 ppm; 3.61 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 87 + QG2 VAL 82 OK 46 46 100 100 1.9-5.1 1.8/11009=56...(41) HB2 LEU 95 - QG2 VAL 82 far 8 79 10 - 4.7-11.4 HG2 ARG 140 - HG2 LYS 114 far 5 100 5 - 4.2-12.2 HB2 ARG 145 - HG2 LYS 114 far 0 87 0 - 5.9-19.1 HG13 ILE 136 - HG2 LYS 114 far 0 90 0 - 6.5-10.9 HB2 PRO 57 - HG2 LYS 114 far 0 99 0 - 6.5-12.3 HD3 LYS 93 - QG2 VAL 82 far 0 80 0 - 6.6-12.5 HG2 ARG 124 - QG2 VAL 82 far 0 90 0 - 7.3-10.1 HG2 ARG 89 - QG2 VAL 82 far 0 79 0 - 7.5-9.5 HB VAL 71 - QG2 VAL 82 far 0 79 0 - 7.5-8.4 HG13 ILE 136 - QG2 VAL 82 far 0 77 0 - 8.1-10.9 HB2 MET 68 - QG2 VAL 82 far 0 67 0 - 8.3-10.5 HD2 LYS 24 - HG2 LYS 114 far 0 78 0 - 8.8-23.4 HB3 LEU 64 - HG2 LYS 114 far 0 78 0 - 9.3-14.1 HB2 ARG 145 - QG2 VAL 82 far 0 73 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 3768 from aliabs.peaks (1.45, 0.45, 24.49 ppm; 3.88 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 2.1-3.9 2.1/8813=75...(32) HB2 LYS 76 + QG2 VAL 82 OK 65 65 100 100 2.7-4.2 3.0/9943=48, 2.9/8821=47...(29) HG LEU 126 - QG2 VAL 82 far 0 86 0 - 5.7-9.3 HG2 LYS 24 - HG2 LYS 114 far 0 97 0 - 6.5-24.7 HG3 LYS 86 - QG2 VAL 82 far 0 85 0 - 7.8-8.9 HG2 LYS 24 - QG2 VAL 82 far 0 85 0 - 8.5-18.7 HB3 LEU 66 - HG2 LYS 114 far 0 95 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3769 from aliabs.peaks (0.45, 0.45, 24.49 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 114 + HG2 LYS 114 OK 100 100 - 100 QG2 VAL 82 + QG2 VAL 82 OK 85 85 - 100 Peak 3770 from aliabs.peaks (1.05, 0.45, 24.49 ppm; 3.07 A): 3 out of 9 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 99 1.8-3.9 2.1/8813=51...(27) QG2 THR 110 + HG2 LYS 114 OK 85 97 95 91 1.9-4.9 9290/2.9=35...(17) QG2 VAL 53 - HG2 LYS 114 far 0 68 0 - 5.4-7.1 QD2 LEU 116 - HG2 LYS 114 far 0 83 0 - 6.1-10.3 HB2 LEU 116 - HG2 LYS 114 far 0 100 0 - 8.1-11.4 HB2 LEU 116 - QG2 VAL 82 far 0 91 0 - 8.1-11.5 QD2 LEU 116 - QG2 VAL 82 far 0 69 0 - 8.3-10.5 QG2 THR 110 - QG2 VAL 82 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3771 from aliabs.peaks (1.42, 0.45, 24.49 ppm; 3.47 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 2.1-3.9 2.1/8813=63...(31) HG LEU 116 - HG2 LYS 114 far 0 81 0 - 5.5-10.0 HG2 LYS 24 - HG2 LYS 114 far 0 83 0 - 6.5-24.7 HG3 LYS 93 - QG2 VAL 82 far 0 85 0 - 7.7-11.8 HG2 LYS 24 - QG2 VAL 82 far 0 69 0 - 8.5-18.7 HG2 ARG 49 - HG2 LYS 114 far 0 63 0 - 8.8-12.7 HG LEU 116 - QG2 VAL 82 far 0 67 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3772 from aliabs.peaks (1.49, 0.45, 24.49 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 HB2 LYS 76 + QG2 VAL 82 OK 77 77 100 100 2.7-4.2 3.0/9943=40, 2.9/8821=40...(30) HG LEU 126 - QG2 VAL 82 far 0 49 0 - 5.7-9.3 HG3 PRO 57 - HG2 LYS 114 far 0 63 0 - 6.7-11.3 HG3 LYS 86 - QG2 VAL 82 far 0 51 0 - 7.8-8.9 QB ALA 134 - QG2 VAL 82 far 0 87 0 - 9.2-10.9 HB3 LEU 66 - HG2 LYS 114 far 0 71 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3773 from aliabs.peaks (2.76, 0.45, 24.49 ppm; 4.38 A): 3 out of 10 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.1-4.1 3.7=100 HE3 LYS 76 + QG2 VAL 82 OK 90 90 100 100 1.4-3.6 3.0/8664=63...(36) HE2 LYS 76 + QG2 VAL 82 OK 88 88 100 100 1.3-4.2 3.0/8664=63...(33) HG3 MET 113 - HG2 LYS 114 poor 15 92 25 63 4.7-9.2 7410/7406=20...(11) HG3 GLN 111 - HG2 LYS 114 poor 14 81 35 49 3.6-8.7 3.9/8822=17...(6) HB3 ASN 84 - QG2 VAL 82 far 0 49 0 - 6.4-8.2 HB2 ASN 54 - HG2 LYS 114 far 0 85 0 - 6.8-12.4 HG3 MET 113 - QG2 VAL 82 far 0 79 0 - 7.2-10.2 HB2 ASN 96 - QG2 VAL 82 far 0 71 0 - 8.2-14.2 HB3 PHE 43 - HG2 LYS 114 far 0 87 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 3774 from aliabs.peaks (2.82, 0.45, 24.49 ppm; 4.78 A): 1 out of 7 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 3.2-4.1 3.7=100 HB2 ASN 139 - HG2 LYS 114 far 10 99 10 - 3.7-14.9 HB3 ASN 139 - HG2 LYS 114 far 5 90 5 - 4.2-14.6 HB3 ASN 84 - QG2 VAL 82 far 0 54 0 - 6.4-8.2 HB3 ASN 54 - HG2 LYS 114 far 0 71 0 - 7.6-13.8 HB2 ASN 139 - QG2 VAL 82 far 0 87 0 - 9.3-13.4 HB3 ASN 139 - QG2 VAL 82 far 0 77 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3777 from aliabs.peaks (4.00, 1.05, 24.49 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.1-3.9 3.6=100 HA MET 113 - HG3 LYS 114 far 5 100 5 - 5.0-7.5 HB3 SER 138 - HG3 LYS 114 far 0 100 0 - 8.2-18.2 HB2 SER 138 - HG3 LYS 114 far 0 100 0 - 8.7-19.6 HB THR 107 - HG3 LYS 114 far 0 63 0 - 9.5-12.8 Violated in 2 structures by 0.01 A. Peak 3778 from aliabs.peaks (1.65, 1.05, 24.49 ppm; 4.01 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 - HG3 LYS 114 far 5 100 5 - 3.0-13.0 HG13 ILE 136 - HG3 LYS 114 far 5 90 5 - 4.8-10.7 HB2 PRO 57 - HG3 LYS 114 far 0 99 0 - 7.4-12.6 HB2 ARG 145 - HG3 LYS 114 far 0 87 0 - 7.6-19.9 HD2 LYS 24 - HG3 LYS 114 far 0 78 0 - 7.7-23.6 HB3 LEU 64 - HG3 LYS 114 far 0 78 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3779 from aliabs.peaks (1.45, 1.05, 24.49 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 LYS 24 - HG3 LYS 114 far 0 97 0 - 5.9-25.4 HB3 LEU 66 - HG3 LYS 114 far 0 95 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 3780 from aliabs.peaks (0.45, 1.05, 24.49 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3781 from aliabs.peaks (1.05, 1.05, 24.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 114 + HG3 LYS 114 OK 100 100 - 100 Peak 3782 from aliabs.peaks (1.42, 1.05, 24.49 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 116 - HG3 LYS 114 far 4 81 5 - 5.1-9.6 HG2 LYS 24 - HG3 LYS 114 far 0 83 0 - 5.9-25.4 HG2 ARG 49 - HG3 LYS 114 far 0 63 0 - 7.3-11.4 Violated in 0 structures by 0.00 A. Peak 3783 from aliabs.peaks (1.49, 1.05, 24.49 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 63 0 - 7.2-11.6 HB3 LEU 66 - HG3 LYS 114 far 0 71 0 - 8.2-14.0 QB ALA 134 - HG3 LYS 114 far 0 99 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3784 from aliabs.peaks (2.76, 1.05, 24.49 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.0-3.5 3.7=100 HG3 MET 113 - HG3 LYS 114 far 9 92 10 - 4.5-8.3 HG3 GLN 111 - HG3 LYS 114 far 4 81 5 - 4.6-8.8 HB2 ASN 54 - HG3 LYS 114 far 0 85 0 - 6.7-13.4 HB3 ASP 137 - HG3 LYS 114 far 0 100 0 - 8.8-16.7 HB3 PHE 43 - HG3 LYS 114 far 0 87 0 - 9.5-12.6 HB3 TYR 119 - HG3 LYS 114 far 0 87 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3785 from aliabs.peaks (2.82, 1.05, 24.49 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.0-4.0 3.7=100 HB2 ASN 139 - HG3 LYS 114 far 5 99 5 - 3.2-15.4 HB3 ASN 139 - HG3 LYS 114 far 5 90 5 - 4.4-14.9 HB3 ASN 54 - HG3 LYS 114 far 0 71 0 - 7.8-14.7 Violated in 0 structures by 0.00 A. Peak 3788 from aliabs.peaks (4.00, 1.42, 29.04 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-5.4 3736=100, 3737/1.8=87...(36) HA MET 113 + HD2 LYS 114 OK 50 100 55 91 4.0-8.7 3.6/3787=47...(16) HB3 SER 138 - HD2 LYS 114 far 0 100 0 - 8.7-18.6 HB THR 107 - HD2 LYS 114 far 0 63 0 - 8.9-11.9 HB2 SER 138 - HD2 LYS 114 far 0 100 0 - 8.9-19.9 HA VAL 63 - HD2 LYS 114 far 0 78 0 - 9.3-15.9 Violated in 2 structures by 0.06 A. Peak 3789 from aliabs.peaks (1.65, 1.42, 29.04 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 3.2-3.8 3748=93, 3800/1.8=71...(41) HG13 ILE 136 - HD2 LYS 114 far 5 90 5 - 4.3-11.2 HG2 ARG 140 - HD2 LYS 114 far 0 100 0 - 5.8-13.3 HB2 PRO 57 - HD2 LYS 114 far 0 99 0 - 6.0-11.4 HB2 ARG 145 - HD2 LYS 114 far 0 87 0 - 6.6-20.8 HD2 LYS 24 - HD2 LYS 114 far 0 78 0 - 7.3-23.1 HB3 LEU 64 - HD2 LYS 114 far 0 78 0 - 8.2-12.8 Violated in 19 structures by 0.18 A. Peak 3790 from aliabs.peaks (1.45, 1.42, 29.04 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.1-3.5 3.6=100 HG2 LYS 24 - HD2 LYS 114 far 0 97 0 - 5.7-23.7 HB3 LEU 66 - HD2 LYS 114 far 0 95 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 3791 from aliabs.peaks (0.45, 1.42, 29.04 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3792 from aliabs.peaks (1.05, 1.42, 29.04 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 + HD2 LYS 114 OK 90 97 95 97 1.7-5.3 9290=58, 10638/1.8=49...(20) QG2 VAL 53 - HD2 LYS 114 far 7 68 10 - 3.9-7.7 QD2 LEU 116 - HD2 LYS 114 far 0 83 0 - 5.3-10.0 HB2 LEU 116 - HD2 LYS 114 far 0 100 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 3793 from aliabs.peaks (1.42, 1.42, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 114 + HD2 LYS 114 OK 100 100 - 100 Peak 3794 from aliabs.peaks (1.49, 1.42, 29.04 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 57 - HD2 LYS 114 far 0 63 0 - 5.5-10.1 HB3 LEU 66 - HD2 LYS 114 far 0 71 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 3795 from aliabs.peaks (2.76, 1.42, 29.04 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 MET 113 - HD2 LYS 114 poor 15 92 25 67 2.4-9.4 3.7/3788=10, 7410/3787=9...(20) HG3 GLN 111 - HD2 LYS 114 far 4 81 5 - 4.1-7.2 HB2 ASN 54 - HD2 LYS 114 far 0 85 0 - 6.0-14.0 HB3 PHE 43 - HD2 LYS 114 far 0 87 0 - 8.2-13.5 HB3 TYR 119 - HD2 LYS 114 far 0 87 0 - 9.5-13.8 HB3 ASP 137 - HD2 LYS 114 far 0 100 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 3796 from aliabs.peaks (2.82, 1.42, 29.04 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HD2 LYS 114 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 ASN 139 - HD2 LYS 114 far 5 99 5 - 3.9-16.4 HB3 ASN 139 - HD2 LYS 114 far 5 90 5 - 4.0-15.3 HB3 ASN 54 - HD2 LYS 114 far 0 71 0 - 6.6-14.9 Violated in 0 structures by 0.00 A. Peak 3799 from aliabs.peaks (4.00, 1.49, 29.04 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.6-5.3 3737=100, 3736/1.8=77...(35) HA MET 113 - HD3 LYS 114 far 5 100 5 - 5.3-8.8 HB3 SER 138 - HD3 LYS 114 far 0 100 0 - 7.4-18.2 HB2 SER 138 - HD3 LYS 114 far 0 100 0 - 7.5-19.5 HB THR 107 - HD3 LYS 114 far 0 63 0 - 8.3-12.0 HA VAL 63 - HD3 LYS 114 far 0 78 0 - 9.3-17.1 HA LEU 69 - HD3 LYS 114 far 0 99 0 - 9.8-15.7 Violated in 13 structures by 0.38 A. Peak 3800 from aliabs.peaks (1.65, 1.49, 29.04 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.9-4.2 3749=87, 3789/1.8=72...(40) HG2 ARG 140 - HD3 LYS 114 far 5 100 5 - 4.8-12.5 HG13 ILE 136 - HD3 LYS 114 far 5 90 5 - 4.6-11.2 HB2 PRO 57 - HD3 LYS 114 far 0 99 0 - 5.1-12.3 HB2 ARG 145 - HD3 LYS 114 far 0 87 0 - 5.9-20.5 HB3 LEU 64 - HD3 LYS 114 far 0 78 0 - 7.7-13.8 HD2 LYS 24 - HD3 LYS 114 far 0 78 0 - 9.0-23.6 Violated in 19 structures by 0.70 A. Peak 3801 from aliabs.peaks (1.45, 1.49, 29.04 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.3-3.6 3.6=100 HG2 LYS 24 - HD3 LYS 114 far 0 97 0 - 7.1-25.4 HB3 LEU 66 - HD3 LYS 114 far 0 95 0 - 7.1-14.5 Violated in 0 structures by 0.00 A. Peak 3802 from aliabs.peaks (0.45, 1.49, 29.04 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3803 from aliabs.peaks (1.05, 1.49, 29.04 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 91 97 95 98 2.0-5.1 10638=58, 9290/1.8=54...(19) QD2 LEU 116 - HD3 LYS 114 far 0 83 0 - 5.2-11.2 QG2 VAL 53 - HD3 LYS 114 far 0 68 0 - 5.3-8.4 HB2 LEU 116 - HD3 LYS 114 far 0 100 0 - 6.5-12.2 Violated in 0 structures by 0.00 A. Peak 3804 from aliabs.peaks (1.42, 1.49, 29.04 ppm; 2.62 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 116 - HD3 LYS 114 far 0 81 0 - 4.7-11.0 HG2 LYS 24 - HD3 LYS 114 far 0 83 0 - 7.1-25.4 HG2 ARG 49 - HD3 LYS 114 far 0 63 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3805 from aliabs.peaks (1.49, 1.49, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 114 + HD3 LYS 114 OK 100 100 - 100 Peak 3806 from aliabs.peaks (2.76, 1.49, 29.04 ppm; 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 MET 113 - HD3 LYS 114 far 14 92 15 - 2.6-9.8 HG3 GLN 111 - HD3 LYS 114 far 12 81 15 - 3.6-8.0 HB2 ASN 54 - HD3 LYS 114 far 0 85 0 - 6.8-14.4 HB3 ASP 137 - HD3 LYS 114 far 0 100 0 - 9.2-17.3 HB3 TYR 119 - HD3 LYS 114 far 0 87 0 - 9.5-14.2 HB3 PHE 43 - HD3 LYS 114 far 0 87 0 - 9.6-14.6 HB2 ASN 96 - HD3 LYS 114 far 0 85 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 3807 from aliabs.peaks (2.82, 1.49, 29.04 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HE3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 ASN 139 - HD3 LYS 114 far 10 99 10 - 2.3-15.9 HB3 ASN 139 - HD3 LYS 114 far 5 90 5 - 2.3-14.9 HB3 ASN 54 - HD3 LYS 114 far 0 71 0 - 7.2-15.8 Violated in 0 structures by 0.00 A. Peak 3809 from aliabs.peaks (7.38, 2.76, 41.80 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-4.9 3.0/3738=100...(37) H ASP 41 + HB2 ASP 41 OK 92 92 100 100 2.1-3.6 3.8=100 H GLY 77 + HE3 LYS 76 OK 71 73 100 97 3.9-6.8 6820/7.4=47, 3.6/2247=46...(10) H GLY 77 + HE2 LYS 76 OK 65 68 100 97 3.7-7.3 6820/7.4=47, 3.6/2247=46...(10) Violated in 0 structures by 0.00 A. Peak 3810 from aliabs.peaks (4.00, 2.76, 41.80 ppm; 4.26 A): 3 out of 17 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-4.6 3738=100, 3739/1.8=74...(33) HA MET 113 + HE2 LYS 114 OK 52 100 55 95 3.2-8.1 3685=30, 3821/1.8=30...(13) HA GLU 37 + HB2 ASP 41 OK 25 59 80 53 2.7-6.6 6289/3.8=28, 4.9/796=10...(7) HA GLU 81 - HE3 LYS 76 poor 18 60 30 - 4.2-10.4 HA GLU 81 - HE2 LYS 76 far 3 55 5 - 5.1-10.9 HB3 SER 138 - HE2 LYS 114 far 0 100 0 - 6.4-17.0 HA GLU 75 - HE3 LYS 76 far 0 84 0 - 6.6-8.8 HA GLU 75 - HE2 LYS 76 far 0 79 0 - 6.7-8.8 HA LYS 123 - HB2 ASP 41 far 0 49 0 - 7.0-13.1 HB2 SER 138 - HE2 LYS 114 far 0 100 0 - 7.1-18.1 HA LEU 69 - HE3 LYS 76 far 0 98 0 - 7.5-9.7 HB3 SER 127 - HE3 LYS 76 far 0 100 0 - 8.1-15.3 HA LEU 69 - HE2 LYS 76 far 0 94 0 - 8.1-10.6 HB THR 107 - HE2 LYS 114 far 0 63 0 - 8.6-13.2 HA GLU 122 - HB2 ASP 41 far 0 86 0 - 8.7-16.4 HA LEU 69 - HE2 LYS 114 far 0 99 0 - 9.2-15.8 HB3 SER 127 - HE2 LYS 76 far 0 96 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 3811 from aliabs.peaks (1.65, 2.76, 41.80 ppm; 3.77 A): 3 out of 22 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.6 3789/3.0=65, 3800/3.0=64...(34) HB2 LEU 87 + HE2 LYS 76 OK 46 52 95 93 1.8-5.3 3.1/8900=26, 3.2/8894=25...(30) HB2 LEU 87 + HE3 LYS 76 OK 45 57 85 93 1.8-6.7 3.1/8900=26, 3.2/8894=25...(31) HG13 ILE 136 - HE2 LYS 114 poor 12 90 25 52 4.0-10.0 ~10752=16, 3822/1.8=10...(11) HG2 ARG 140 - HE2 LYS 114 far 5 100 5 - 3.9-11.5 HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 6.1-11.2 HB2 LEU 95 - HE3 LYS 76 far 0 91 0 - 6.8-15.5 HD3 LYS 93 - HE3 LYS 76 far 0 93 0 - 6.8-14.4 HB2 LEU 95 - HE2 LYS 76 far 0 86 0 - 7.0-15.3 HG2 ARG 89 - HE3 LYS 76 far 0 91 0 - 7.1-11.9 HB2 PRO 57 - HE2 LYS 114 far 0 99 0 - 7.3-13.8 HD3 LYS 93 - HE2 LYS 76 far 0 88 0 - 7.6-13.9 HB2 ARG 145 - HE2 LYS 114 far 0 87 0 - 8.3-21.1 HB3 LEU 64 - HE2 LYS 114 far 0 78 0 - 8.5-15.1 HD3 LYS 48 - HB2 ASP 41 far 0 68 0 - 8.8-13.1 HD2 LYS 48 - HB2 ASP 41 far 0 82 0 - 9.0-12.3 HB2 MET 68 - HE3 LYS 76 far 0 80 0 - 9.1-13.6 HG2 ARG 124 - HE3 LYS 76 far 0 100 0 - 9.1-13.2 HB VAL 71 - HE3 LYS 76 far 0 91 0 - 9.1-11.5 HG2 ARG 124 - HE2 LYS 114 far 0 100 0 - 9.5-18.3 HB3 LEU 26 - HB2 ASP 41 far 0 93 0 - 9.5-14.7 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 9.6-11.8 Violated in 4 structures by 0.04 A. Peak 3813 from aliabs.peaks (0.45, 2.76, 41.80 ppm; 3.43 A): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.1 3.7=81, 3824/1.8=76...(23) QG2 VAL 82 + HE3 LYS 76 OK 95 97 100 97 1.4-3.6 8664/3.0=38...(30) QG2 VAL 82 + HE2 LYS 76 OK 90 93 100 97 1.3-4.2 8664/3.0=38...(28) Violated in 0 structures by 0.00 A. Peak 3814 from aliabs.peaks (1.05, 2.76, 41.80 ppm; 3.29 A): 4 out of 11 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.0-3.5 3784=83, 3825/1.8=48...(23) QG2 THR 110 + HE2 LYS 114 OK 79 97 85 95 1.7-5.7 9290/3.0=40...(20) HG13 ILE 91 + HE3 LYS 76 OK 74 97 80 96 2.7-5.6 2.1/11059=29, ~8666=24...(20) HG13 ILE 91 + HE2 LYS 76 OK 27 93 30 96 2.6-5.6 2.1/11059=28, ~8666=24...(20) HB2 LEU 116 - HE2 LYS 114 far 15 100 15 - 4.6-11.0 QD2 LEU 116 - HE2 LYS 114 far 4 83 5 - 4.1-10.5 QG2 VAL 53 - HE2 LYS 114 far 0 68 0 - 5.1-8.4 QD2 LEU 116 - HB2 ASP 41 far 0 73 0 - 6.8-8.9 QG2 VAL 53 - HB2 ASP 41 far 0 59 0 - 8.5-10.3 HB2 LEU 116 - HB2 ASP 41 far 0 94 0 - 8.8-12.3 HG2 ARG 35 - HB2 ASP 41 far 0 94 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 3815 from aliabs.peaks (1.42, 2.76, 41.80 ppm; 3.36 A): 3 out of 12 assignments used, quality = 1.00: * HD2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 91 + HE3 LYS 76 OK 62 91 70 97 1.8-5.8 2.1/11059=30, ~8666=25...(22) HG12 ILE 91 + HE2 LYS 76 OK 55 86 65 97 3.2-5.4 2.1/11059=29, ~8666=25...(22) HG LEU 116 - HE2 LYS 114 far 12 81 15 - 3.7-10.4 HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 5.8-11.4 HG3 LYS 93 - HE3 LYS 76 far 0 97 0 - 6.6-14.4 HG2 ARG 49 - HE2 LYS 114 far 0 63 0 - 6.6-12.1 HG3 LYS 93 - HE2 LYS 76 far 0 93 0 - 6.8-14.0 HG2 LYS 36 - HB2 ASP 41 far 0 68 0 - 7.9-10.7 HG2 LYS 24 - HE2 LYS 114 far 0 83 0 - 8.6-24.4 HB2 ARG 35 - HB2 ASP 41 far 0 75 0 - 9.5-12.4 HG LEU 116 - HB2 ASP 41 far 0 71 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3816 from aliabs.peaks (1.49, 2.76, 41.80 ppm; 3.86 A): 3 out of 13 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 76 + HE3 LYS 76 OK 90 90 100 100 2.5-4.1 5.1=44, ~2296=27...(43) HB2 LYS 76 + HE2 LYS 76 OK 85 85 100 100 1.7-4.0 5.1=44, ~2296=27...(43) HG3 PRO 57 - HE2 LYS 114 far 0 63 0 - 6.2-12.6 HB2 LYS 123 - HB2 ASP 41 far 0 66 0 - 6.2-12.1 HG LEU 126 - HE3 LYS 76 far 0 60 0 - 6.5-12.8 HB3 LEU 66 - HE2 LYS 114 far 0 71 0 - 6.6-14.6 HG LEU 126 - HE2 LYS 76 far 0 55 0 - 7.7-13.7 HG3 LYS 86 - HE3 LYS 76 far 0 62 0 - 7.9-11.4 QB ALA 134 - HE2 LYS 114 far 0 99 0 - 8.4-14.6 HG3 LYS 86 - HE2 LYS 76 far 0 58 0 - 8.6-12.0 HB3 LEU 66 - HB2 ASP 41 far 0 61 0 - 9.0-13.7 HG2 LYS 34 - HB2 ASP 41 far 0 81 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3817 from aliabs.peaks (2.76, 2.76, 41.80 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HE2 LYS 114 OK 100 100 - 100 HE3 LYS 76 + HE3 LYS 76 OK 100 100 - 100 HE2 LYS 76 + HE2 LYS 76 OK 95 95 - 100 HB2 ASP 41 + HB2 ASP 41 OK 90 90 - 100 Peak 3818 from aliabs.peaks (2.82, 2.76, 41.80 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 41 + HB2 ASP 41 OK 71 71 100 100 1.8-1.8 1.8=100 HB2 ASN 139 - HE2 LYS 114 far 5 99 5 - 2.4-15.1 HB2 ASP 40 - HB2 ASP 41 far 5 91 5 - 3.8-5.7 HB3 ASN 139 - HE2 LYS 114 far 5 90 5 - 3.7-13.9 HB3 ASN 54 - HE2 LYS 114 far 0 71 0 - 6.4-16.7 HB3 ASN 84 - HE3 LYS 76 far 0 65 0 - 6.6-12.0 HB3 ASN 84 - HE2 LYS 76 far 0 60 0 - 7.5-12.2 Violated in 0 structures by 0.00 A. Peak 3820 from aliabs.peaks (7.38, 2.82, 41.80 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-5.1 7409/3827=82...(30) Violated in 1 structures by 0.01 A. Peak 3821 from aliabs.peaks (4.00, 2.82, 41.80 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.9-4.9 3739=100, 3738/1.8=90...(34) HA MET 113 + HE3 LYS 114 OK 72 100 75 96 3.7-8.3 3.6/3820=62, 3685/1.8=30...(13) HB3 SER 138 - HE3 LYS 114 far 0 100 0 - 7.8-18.4 HB2 SER 138 - HE3 LYS 114 far 0 100 0 - 8.5-19.6 HB THR 107 - HE3 LYS 114 far 0 63 0 - 8.9-13.2 Violated in 2 structures by 0.02 A. Peak 3822 from aliabs.peaks (1.65, 2.82, 41.80 ppm; 4.24 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.8-4.7 2.9/3824=80...(37) HG13 ILE 136 - HE3 LYS 114 poor 17 90 30 61 4.0-11.2 2.1/10752=17...(12) HG2 ARG 140 - HE3 LYS 114 far 5 100 5 - 5.2-13.1 HB2 PRO 57 - HE3 LYS 114 far 0 99 0 - 7.4-13.6 HB2 ARG 145 - HE3 LYS 114 far 0 87 0 - 8.0-21.3 HD2 LYS 24 - HE3 LYS 114 far 0 78 0 - 8.6-23.5 HB3 LEU 64 - HE3 LYS 114 far 0 78 0 - 9.0-15.1 Violated in 6 structures by 0.03 A. Peak 3824 from aliabs.peaks (0.45, 2.82, 41.80 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 3.2-4.1 3.7=97, 2.9/3826=71...(26) Violated in 11 structures by 0.15 A. Peak 3825 from aliabs.peaks (1.05, 2.82, 41.80 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-4.0 3.7=81, 1.8/3824=75...(25) QG2 THR 110 + HE3 LYS 114 OK 74 97 80 95 2.5-6.2 9290/3826=45...(16) QG2 VAL 53 - HE3 LYS 114 far 10 68 15 - 3.6-7.9 QD2 LEU 116 - HE3 LYS 114 far 8 83 10 - 3.4-9.7 HB2 LEU 116 - HE3 LYS 114 far 5 100 5 - 4.5-10.4 Violated in 1 structures by 0.02 A. Peak 3826 from aliabs.peaks (1.42, 2.82, 41.80 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 116 - HE3 LYS 114 far 12 81 15 - 3.7-9.4 HG2 ARG 49 - HE3 LYS 114 far 0 63 0 - 6.3-12.0 HG2 LYS 24 - HE3 LYS 114 far 0 83 0 - 7.5-25.5 Violated in 0 structures by 0.00 A. Peak 3827 from aliabs.peaks (1.49, 2.82, 41.80 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LEU 66 - HE3 LYS 114 far 0 71 0 - 6.2-13.7 HG3 PRO 57 - HE3 LYS 114 far 0 63 0 - 6.3-12.2 QB ALA 134 - HE3 LYS 114 far 0 99 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 3828 from aliabs.peaks (2.76, 2.82, 41.80 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HE2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 113 - HE3 LYS 114 far 9 92 10 - 2.1-8.6 HG3 GLN 111 - HE3 LYS 114 far 4 81 5 - 3.8-9.5 HB2 ASN 54 - HE3 LYS 114 far 0 85 0 - 4.2-14.8 HB3 TYR 119 - HE3 LYS 114 far 0 87 0 - 7.8-13.6 HB3 PHE 43 - HE3 LYS 114 far 0 87 0 - 8.3-13.6 HB3 ASP 137 - HE3 LYS 114 far 0 100 0 - 8.5-16.8 HB2 ASN 96 - HE3 LYS 114 far 0 85 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 3829 from aliabs.peaks (2.82, 2.82, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 114 + HE3 LYS 114 OK 100 100 - 100 Peak 3831 from aliabs.peaks (8.12, 4.53, 60.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 115 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3832 from aliabs.peaks (4.53, 4.53, 60.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HA TYR 115 OK 100 100 - 100 Peak 3833 from aliabs.peaks (2.95, 4.53, 60.60 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 115 + HA TYR 115 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 TYR 119 - HA TYR 115 far 0 93 0 - 6.4-9.7 HB3 TYR 27 - HA TYR 115 far 0 87 0 - 9.0-19.0 HE3 LYS 48 - HA TYR 115 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3834 from aliabs.peaks (2.69, 4.53, 60.60 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + HA TYR 115 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 PHE 43 + HA TYR 115 OK 25 100 35 73 5.5-9.3 3842/2.9=23, ~964=15...(12) Violated in 0 structures by 0.00 A. Peak 3835 from aliabs.peaks (7.31, 4.53, 60.60 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HA TYR 115 OK 100 100 100 100 2.1-3.1 3.7=100 H PHE 67 - HA TYR 115 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3839 from aliabs.peaks (8.12, 2.95, 41.12 ppm; 6.37 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB2 TYR 115 OK 100 100 100 100 3.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3840 from aliabs.peaks (4.53, 2.95, 41.12 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 3841 from aliabs.peaks (2.95, 2.95, 41.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + HB2 TYR 115 OK 100 100 - 100 Peak 3842 from aliabs.peaks (2.69, 2.95, 41.12 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + HB2 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 43 + HB2 TYR 115 OK 53 100 70 77 5.0-7.7 ~964=19, ~4569=18...(12) Violated in 0 structures by 0.00 A. Peak 3843 from aliabs.peaks (7.31, 2.95, 41.12 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB2 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB2 TYR 115 far 0 100 0 - 6.8-11.1 Violated in 0 structures by 0.00 A. Peak 3848 from aliabs.peaks (4.53, 2.69, 41.12 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.9-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3849 from aliabs.peaks (2.95, 2.69, 41.12 ppm; 4.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 119 - HB3 TYR 115 far 0 93 0 - 6.3-9.4 HB3 TYR 27 - HB3 TYR 115 far 0 87 0 - 7.1-16.6 HB3 PHE 67 - HB3 TYR 115 far 0 100 0 - 9.2-11.9 HB3 HIS 14 - HB3 TYR 115 far 0 60 0 - 9.7-22.9 HB2 HIS 14 - HB3 TYR 115 far 0 76 0 - 9.7-23.1 Violated in 0 structures by 0.00 A. Peak 3850 from aliabs.peaks (2.69, 2.69, 41.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 115 + HB3 TYR 115 OK 100 100 - 100 Peak 3851 from aliabs.peaks (7.31, 2.69, 41.12 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.8 2.5=100 H PHE 67 - HB3 TYR 115 far 5 100 5 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 3855 from aliabs.peaks (4.72, 4.72, 54.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 116 + HA LEU 116 OK 100 100 - 100 HA ARG 55 + HA ARG 55 OK 75 75 - 100 Peak 3856 from aliabs.peaks (1.05, 4.72, 54.64 ppm; 6.80 A): 4 out of 11 assignments used, quality = 1.00: * HB2 LEU 116 + HA LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 116 + HA LEU 116 OK 81 81 100 100 2.0-3.1 3.9=100 QG2 VAL 53 + HA ARG 55 OK 46 48 100 96 3.6-7.7 ~10618=86, ~8239=41...(6) QG2 VAL 53 + HA LEU 116 OK 25 65 100 38 4.4-7.1 3880/3.6=13, ~10188=13...(5) HG3 LYS 114 - HA LEU 116 poor 20 100 20 - 6.4-9.6 HG2 ARG 35 - HA ARG 55 far 4 84 5 - 7.9-17.0 HG3 LYS 114 - HA ARG 55 far 4 84 5 - 8.2-14.8 QG2 THR 110 - HA ARG 55 far 4 77 5 - 8.1-12.1 QD2 LEU 116 - HA ARG 55 lone 1 61 50 2 7.3-10.9 QG2 THR 110 - HA LEU 116 far 0 97 0 - 8.6-9.7 HG2 ARG 35 - HA LEU 116 far 0 100 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3859 from aliabs.peaks (1.01, 4.72, 54.64 ppm; 6.80 A): 5 out of 12 assignments used, quality = 1.00: * QD1 LEU 116 + HA LEU 116 OK 100 100 100 100 3.5-4.1 4.0=100 QD2 LEU 69 + HA LEU 116 OK 70 93 95 79 5.3-10.0 2046/3.6=38, 3867/3.0=25...(8) QD2 LEU 116 + HA LEU 116 OK 63 63 100 100 2.0-3.1 3.9=100 QG2 VAL 53 + HA ARG 55 OK 56 59 100 95 3.6-7.7 ~10618=86, ~8239=41...(5) QG2 VAL 53 + HA LEU 116 OK 47 78 100 60 4.4-7.1 7442/2.9=24, 7451/3.6=13...(9) HB2 LEU 39 - HA LEU 116 poor 14 68 20 - 7.6-10.8 HB2 LEU 39 - HA ARG 55 lone 1 50 70 2 6.2-13.6 QD2 LEU 116 - HA ARG 55 lone 1 46 50 2 7.3-10.9 QD2 LEU 69 - HA ARG 55 far 0 73 0 - 8.3-12.0 QD1 LEU 116 - HA ARG 55 far 0 84 0 - 8.6-11.3 QD1 LEU 29 - HA LEU 116 far 0 63 0 - 8.8-13.6 HG12 ILE 136 - HA LEU 116 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3860 from aliabs.peaks (1.03, 4.72, 54.64 ppm; 6.80 A): 6 out of 15 assignments used, quality = 1.00: * QD2 LEU 116 + HA LEU 116 OK 100 100 100 100 2.0-3.1 3.9=100 HB2 LEU 116 + HA LEU 116 OK 81 81 100 100 2.2-3.0 3.0=100 QG2 VAL 53 + HA ARG 55 OK 78 82 100 96 3.6-7.7 ~10618=86, ~8239=41...(6) QD2 LEU 69 + HA LEU 116 OK 70 93 95 78 5.3-10.0 2046/3.6=38, 3888/4.0=25...(7) QD1 LEU 116 + HA LEU 116 OK 63 63 100 100 3.5-4.1 4.0=100 QG2 VAL 53 + HA LEU 116 OK 61 99 100 61 4.4-7.1 7442/2.9=17, 3884/3.6=16...(9) HG3 LYS 114 - HA LEU 116 poor 17 83 20 - 6.4-9.6 QG2 THR 110 - HA ARG 55 far 4 78 5 - 8.1-12.1 HG3 LYS 114 - HA ARG 55 far 3 63 5 - 8.2-14.8 HG2 ARG 35 - HA ARG 55 far 3 59 5 - 7.9-17.0 QD2 LEU 116 - HA ARG 55 lone 1 84 50 2 7.3-10.9 QD2 LEU 69 - HA ARG 55 far 0 73 0 - 8.3-12.0 QD1 LEU 116 - HA ARG 55 far 0 46 0 - 8.6-11.3 QG2 THR 110 - HA LEU 116 far 0 97 0 - 8.6-9.7 HG2 ARG 35 - HA LEU 116 far 0 78 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3863 from aliabs.peaks (4.72, 1.05, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3864 from aliabs.peaks (1.05, 1.05, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 116 + HB2 LEU 116 OK 100 100 - 100 Peak 3865 from aliabs.peaks (0.67, 1.05, 44.12 ppm; 5.15 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + HB2 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 66 + HB2 LEU 116 OK 87 92 95 100 3.6-6.8 ~9393=63, ~11089=49...(40) QD2 LEU 39 + HB2 LEU 116 OK 56 73 85 91 3.6-8.2 11439/11086=24, ~8111=23...(22) QD2 LEU 64 - HB2 LEU 116 far 8 85 10 - 6.1-8.8 QD1 ILE 56 - HB2 LEU 116 far 4 73 5 - 6.5-9.9 QD1 LEU 126 - HB2 LEU 116 lone 1 71 50 4 5.0-10.1 4299/10063=2, 9784/10722=1 QD1 ILE 83 - HB2 LEU 116 far 0 98 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 3867 from aliabs.peaks (1.01, 1.05, 44.12 ppm; 4.46 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.0-2.8 3.1=100 QD2 LEU 116 + HB2 LEU 116 OK 63 63 100 100 1.9-3.2 3.2=100 QD2 LEU 69 + HB2 LEU 116 OK 55 93 60 99 3.0-8.6 ~10228=30, 2046/3.0=29...(29) QG2 VAL 53 - HB2 LEU 116 far 4 78 5 - 5.8-8.2 HB2 LEU 39 - HB2 LEU 116 far 0 68 0 - 7.2-11.4 QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 7.2-12.0 HG12 ILE 136 - HB2 LEU 116 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3868 from aliabs.peaks (1.03, 1.05, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: HB2 LEU 116 + HB2 LEU 116 OK 81 81 - 100 Reference assignment not found: QD2 LEU 116 - HB2 LEU 116 Peak 3870 from aliabs.peaks (8.38, 0.67, 44.12 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.6-3.9 3.9=100 H TYR 117 + HB3 LEU 116 OK 73 73 100 100 1.6-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3871 from aliabs.peaks (4.72, 0.67, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3872 from aliabs.peaks (1.05, 0.67, 44.12 ppm; 5.92 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 116 + HB3 LEU 116 OK 81 81 100 100 2.1-3.2 3.2=100 QG2 VAL 53 - HB3 LEU 116 poor 17 65 70 37 5.9-8.2 3880/3.0=13...(8) HG3 LYS 114 - HB3 LEU 116 far 10 100 10 - 5.9-10.9 QG2 THR 110 - HB3 LEU 116 far 0 97 0 - 7.7-10.4 HG2 ARG 35 - HB3 LEU 116 far 0 100 0 - 8.6-16.8 HG13 ILE 91 - HB3 LEU 116 far 0 98 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 3873 from aliabs.peaks (0.67, 0.67, 44.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 116 + HB3 LEU 116 OK 100 100 - 100 Peak 3875 from aliabs.peaks (1.01, 0.67, 44.12 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.0-2.7 3.1=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 3.4-7.8 ~10228=58, ~10296=54...(34) QD2 LEU 116 + HB3 LEU 116 OK 63 63 100 100 2.1-3.2 3.2=100 QG2 VAL 53 + HB3 LEU 116 OK 48 78 100 62 5.9-8.2 7442/3.9=23, 7451/4.5=12...(10) HB2 LEU 39 - HB3 LEU 116 far 7 68 10 - 7.2-11.7 HG12 ILE 136 - HB3 LEU 116 far 5 100 5 - 8.2-13.3 QD1 LEU 29 - HB3 LEU 116 far 3 63 5 - 7.1-12.6 Violated in 0 structures by 0.00 A. Peak 3876 from aliabs.peaks (1.03, 0.67, 44.12 ppm; 6.48 A): 5 out of 8 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 3.4-7.8 ~10228=55, ~10296=51...(34) HB2 LEU 116 + HB3 LEU 116 OK 81 81 100 100 1.8-1.8 1.8=100 QD1 LEU 116 + HB3 LEU 116 OK 63 63 100 100 2.0-2.7 3.1=100 QG2 VAL 53 + HB3 LEU 116 OK 59 99 90 66 5.9-8.2 3884/3.0=17, 7442/3.9=16...(12) QG2 THR 110 - HB3 LEU 116 poor 19 97 20 - 7.7-10.4 HG3 LYS 114 - HB3 LEU 116 far 12 83 15 - 5.9-10.9 HG2 ARG 35 - HB3 LEU 116 far 0 78 0 - 8.6-16.8 Violated in 0 structures by 0.00 A. Peak 3877 from aliabs.peaks (8.40, 0.67, 44.12 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 117 + HB3 LEU 116 OK 100 100 100 100 1.6-4.4 4.5=100 H LEU 116 + HB3 LEU 116 OK 73 73 100 100 2.6-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3880 from aliabs.peaks (1.05, 1.40, 26.69 ppm; 4.70 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.1-2.1 2.1=100 QG2 VAL 53 + HG LEU 116 OK 30 65 90 50 4.3-6.7 10699/10491=14, 9290=11...(11) HG3 LYS 114 - HG LEU 116 far 15 100 15 - 5.1-9.6 QD2 LEU 116 - HG2 ARG 49 far 4 74 5 - 5.6-10.0 QG2 VAL 53 - HG2 ARG 49 far 3 59 5 - 5.9-9.0 QG2 THR 110 - HG LEU 116 far 0 97 0 - 6.7-8.8 HB2 LEU 116 - HG2 ARG 49 far 0 96 0 - 7.0-11.3 HG3 LYS 114 - HG2 ARG 49 far 0 96 0 - 7.3-11.4 HG2 ARG 35 - HG LEU 116 far 0 100 0 - 8.0-15.6 QG2 THR 110 - HG2 ARG 49 far 0 91 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3881 from aliabs.peaks (0.67, 1.40, 26.69 ppm; 4.33 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 92 92 100 100 1.6-5.4 ~9393=61, 2.1/9865=55...(36) QD2 LEU 39 + HG LEU 116 OK 52 73 80 89 3.5-8.1 3897/2.1=22, ~8111=21...(23) QD2 LEU 64 + HG LEU 116 OK 30 85 60 59 5.0-6.6 11015/2.1=24...(9) QD1 ILE 56 - HG LEU 116 poor 16 73 70 31 4.6-7.9 9393/2.1=15, 3897/2.1=6...(7) HB3 LEU 116 - HG2 ARG 49 far 0 96 0 - 7.1-11.5 QD1 LEU 126 - HG LEU 116 far 0 71 0 - 7.2-12.1 QD1 ILE 83 - HG LEU 116 far 0 98 0 - 7.3-9.5 QD2 LEU 66 - HG2 ARG 49 far 0 85 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 3882 from aliabs.peaks (1.40, 1.40, 26.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 116 + HG LEU 116 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 94 94 - 100 Peak 3883 from aliabs.peaks (1.01, 1.40, 26.69 ppm; 3.83 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 83 93 90 99 3.0-7.8 ~10228=29, 2046=28...(33) QD2 LEU 116 + HG LEU 116 OK 63 63 100 100 2.1-2.1 2.1=100 QG2 VAL 53 - HG LEU 116 poor 18 78 50 46 4.3-6.7 10699/10491=11...(13) QD2 LEU 116 - HG2 ARG 49 far 0 57 0 - 5.6-10.0 QG2 VAL 53 - HG2 ARG 49 far 0 71 0 - 5.9-9.0 HB2 LEU 39 - HG LEU 116 far 0 68 0 - 6.5-10.9 QD1 LEU 29 - HG LEU 116 far 0 63 0 - 6.7-12.3 QD1 LEU 116 - HG2 ARG 49 far 0 96 0 - 7.6-11.5 HG12 ILE 136 - HG LEU 116 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3884 from aliabs.peaks (1.03, 1.40, 26.69 ppm; 4.82 A): 5 out of 14 assignments used, quality = 1.00: * QD2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 89 93 95 100 3.0-7.8 ~10228=45, ~10296=40...(35) HB2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.5-3.0 3.0=100 QG2 VAL 53 + HG LEU 116 OK 71 99 95 75 4.3-6.7 9808/9354=21...(17) QD1 LEU 116 + HG LEU 116 OK 63 63 100 100 2.1-2.1 2.1=100 HG3 LYS 114 - HG LEU 116 poor 17 83 20 - 5.1-9.6 QG2 VAL 53 - HG2 ARG 49 far 9 95 10 - 5.9-9.0 QD2 LEU 116 - HG2 ARG 49 far 5 96 5 - 5.6-10.0 QG2 THR 110 - HG LEU 116 far 0 97 0 - 6.7-8.8 HB2 LEU 116 - HG2 ARG 49 far 0 74 0 - 7.0-11.3 HG3 LYS 114 - HG2 ARG 49 far 0 76 0 - 7.3-11.4 QD1 LEU 116 - HG2 ARG 49 far 0 57 0 - 7.6-11.5 HG2 ARG 35 - HG LEU 116 far 0 78 0 - 8.0-15.6 QG2 THR 110 - HG2 ARG 49 far 0 92 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3886 from aliabs.peaks (8.38, 1.01, 27.97 ppm; 6.31 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.0-4.3 4.6=100 H TYR 117 + QD1 LEU 116 OK 73 73 100 100 3.2-5.5 9386/10684=46...(21) H GLU 75 - QD1 LEU 116 far 0 68 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 3887 from aliabs.peaks (4.72, 1.01, 27.97 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD1 LEU 116 OK 100 100 100 100 3.5-4.1 4.0=100 HA ARG 55 - QD1 LEU 116 far 0 95 0 - 8.6-11.3 HA THR 51 - QD1 LEU 116 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3888 from aliabs.peaks (1.05, 1.01, 27.97 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.0-2.8 3.1=100 QD2 LEU 116 + QD1 LEU 116 OK 81 81 100 100 1.9-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 7 65 10 - 4.9-7.1 HG3 LYS 114 - QD1 LEU 116 far 0 100 0 - 5.6-9.7 HG2 ARG 35 - QD1 LEU 116 far 0 100 0 - 6.3-11.7 QG2 THR 110 - QD1 LEU 116 far 0 97 0 - 6.3-8.3 HG13 ILE 91 - QD1 LEU 116 far 0 98 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 3889 from aliabs.peaks (0.67, 1.01, 27.97 ppm; 3.41 A): 5 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.0-2.7 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 92 92 100 100 1.7-3.9 2.1/9393=69...(44) QD2 LEU 64 + QD1 LEU 116 OK 55 85 85 76 3.5-6.3 11015=25, 11376/10228=20...(18) QD2 LEU 39 + QD1 LEU 116 OK 54 73 80 91 2.3-6.5 1912/9393=20...(33) QD1 ILE 56 + QD1 LEU 116 OK 23 73 75 42 3.7-7.0 9393=17, 11154/9372=9...(12) QD1 LEU 126 - QD1 LEU 116 far 4 71 5 - 4.7-8.8 QD1 ILE 83 - QD1 LEU 116 far 0 98 0 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 3890 from aliabs.peaks (1.40, 1.01, 27.97 ppm; 3.40 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 69 + QD1 LEU 116 OK 73 83 90 98 2.0-6.6 3.2/10228=31...(40) HB3 LEU 39 - QD1 LEU 116 far 7 65 10 - 3.1-8.4 HD2 LYS 114 - QD1 LEU 116 far 0 81 0 - 5.4-9.2 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 5.9-11.4 HG LEU 132 - QD1 LEU 116 far 0 68 0 - 6.8-9.3 HB VAL 82 - QD1 LEU 116 far 0 96 0 - 7.3-10.1 HG2 ARG 49 - QD1 LEU 116 far 0 99 0 - 7.6-11.5 HB2 ARG 109 - QD1 LEU 116 far 0 93 0 - 8.1-10.8 HG3 LYS 93 - QD1 LEU 116 far 0 97 0 - 9.1-14.0 HG2 LYS 36 - QD1 LEU 116 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3891 from aliabs.peaks (1.01, 1.01, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 116 + QD1 LEU 116 OK 100 100 - 100 Peak 3892 from aliabs.peaks (1.03, 1.01, 27.97 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: QD1 LEU 116 + QD1 LEU 116 OK 63 63 - 100 Reference assignment not found: QD2 LEU 116 - QD1 LEU 116 Peak 3893 from aliabs.peaks (8.40, 1.01, 27.97 ppm; 4.95 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + QD1 LEU 116 OK 99 100 100 99 3.2-5.5 9405/9398=54...(20) H LEU 116 + QD1 LEU 116 OK 73 73 100 100 3.0-4.3 4.6=100 H GLU 75 - QD1 LEU 116 far 0 100 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 3894 from aliabs.peaks (8.38, 1.03, 24.44 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.0-4.4 5.0=100 H TYR 117 + QD2 LEU 116 OK 73 73 100 99 3.6-5.2 3878/2.1=39...(20) H GLU 75 - QD2 LEU 116 far 0 68 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3895 from aliabs.peaks (4.72, 1.03, 24.44 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.0-3.1 3.9=100 HA ARG 55 - QD2 LEU 116 far 0 95 0 - 7.3-10.9 HA THR 51 - QD2 LEU 116 far 0 100 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 3896 from aliabs.peaks (1.05, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 116 + QD2 LEU 116 OK 81 81 - 100 Reference assignment not found: HB2 LEU 116 - QD2 LEU 116 Peak 3897 from aliabs.peaks (0.67, 1.03, 24.44 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 66 + QD2 LEU 116 OK 92 92 100 100 1.6-3.9 3.1/11090=40...(49) QD2 LEU 39 + QD2 LEU 116 OK 64 73 95 91 1.8-5.2 11439/9391=27...(31) QD1 ILE 56 - QD2 LEU 116 poor 17 73 70 33 3.4-6.5 9393/2.1=11...(8) QD2 LEU 64 - QD2 LEU 116 far 13 85 15 - 4.3-6.6 QD1 LEU 126 - QD2 LEU 116 far 0 71 0 - 5.6-9.4 QD1 ILE 83 - QD2 LEU 116 far 0 98 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 3898 from aliabs.peaks (1.40, 1.03, 24.44 ppm; 3.51 A): 3 out of 10 assignments used, quality = 1.00: * HG LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 39 + QD2 LEU 116 OK 33 65 60 84 2.6-6.5 3.0/9376=23, 3.2/3897=18...(32) HB2 LEU 69 + QD2 LEU 116 OK 29 83 35 99 2.9-8.1 3890/2.1=30, 4.6/9403=26...(40) HB2 ARG 35 - QD2 LEU 116 far 5 100 5 - 4.9-10.7 HD2 LYS 114 - QD2 LEU 116 far 0 81 0 - 5.3-10.0 HG2 ARG 49 - QD2 LEU 116 far 0 99 0 - 5.6-10.0 HG LEU 132 - QD2 LEU 116 far 0 68 0 - 8.8-10.0 HG2 LYS 36 - QD2 LEU 116 far 0 100 0 - 8.8-12.2 HB VAL 82 - QD2 LEU 116 far 0 96 0 - 9.6-12.3 HB2 ARG 109 - QD2 LEU 116 far 0 93 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3899 from aliabs.peaks (1.01, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: QD2 LEU 116 + QD2 LEU 116 OK 63 63 - 100 Reference assignment not found: QD1 LEU 116 - QD2 LEU 116 Peak 3900 from aliabs.peaks (1.03, 1.03, 24.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 116 + QD2 LEU 116 OK 100 100 - 100 Peak 3901 from aliabs.peaks (8.40, 1.03, 24.44 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 117 + QD2 LEU 116 OK 98 100 100 98 3.6-5.2 9405/9402=41...(20) H LEU 116 + QD2 LEU 116 OK 73 73 100 100 2.0-4.4 5.0=79, 7444/2.1=55...(22) H GLU 75 - QD2 LEU 116 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3903 from aliabs.peaks (4.75, 4.75, 62.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 117 + HA TYR 117 OK 100 100 - 100 Peak 3918 from aliabs.peaks (7.14, 3.21, 37.52 ppm; 5.76 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.3-2.8 2.7=100 QE PHE 45 + HB3 TYR 117 OK 54 68 85 93 3.1-8.4 10722/3.0=52, ~11228=42...(13) Violated in 0 structures by 0.00 A. Peak 3926 from aliabs.peaks (2.41, 3.85, 49.82 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HB3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 3.0-4.0 3.0=100 QE MET 46 + HD2 PRO 118 OK 98 99 100 99 2.3-7.4 10478/4.8=79...(12) HG2 MET 46 + HD2 PRO 118 OK 68 92 80 93 5.6-9.9 ~10485=32, ~3974=26...(14) HG3 GLN 133 + HD2 PRO 118 OK 35 100 45 78 4.4-11.3 ~3936=21, ~3936=21...(11) HG2 GLN 133 + HD2 PRO 118 OK 35 99 45 78 4.3-10.9 ~3936=21, ~3936=21...(11) HG3 GLN 47 - HD2 PRO 118 far 0 97 0 - 9.6-13.4 HG2 GLN 47 - HD2 PRO 118 far 0 97 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 3927 from aliabs.peaks (2.11, 3.85, 49.82 ppm; 5.47 A): 3 out of 7 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HD2 PRO 118 OK 82 83 100 99 4.6-6.9 673=35, 3951/3.0=33...(21) HD2 ARG 49 + HD2 PRO 118 OK 64 71 90 100 2.1-7.1 ~10983=71, ~11511=62...(24) HG2 GLU 122 - HD2 PRO 118 poor 15 93 25 64 6.0-9.8 7465/7467=15...(10) HB2 GLU 131 - HD2 PRO 118 far 0 81 0 - 8.0-13.2 HB VAL 73 - HD2 PRO 118 far 0 95 0 - 9.1-13.0 HB VAL 53 - HD2 PRO 118 far 0 78 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3928 from aliabs.peaks (2.14, 3.85, 49.82 ppm; 5.88 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 + HD2 PRO 118 OK 28 100 35 79 3.0-9.5 3936/1.8=21, 3960/3.0=16...(14) HB3 GLN 133 - HD2 PRO 118 poor 20 100 25 79 4.6-10.2 ~3936=18, ~3936=18...(13) HB VAL 73 - HD2 PRO 118 far 0 73 0 - 9.1-13.0 HB VAL 53 - HD2 PRO 118 far 0 92 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3929 from aliabs.peaks (3.85, 3.85, 49.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD2 PRO 118 OK 100 100 - 100 Peak 3930 from aliabs.peaks (4.09, 3.85, 49.82 ppm; 5.29 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 132 - HD2 PRO 118 far 14 96 15 - 5.0-10.1 HA PRO 52 - HD2 PRO 118 far 0 93 0 - 7.8-12.0 HA VAL 53 - HD2 PRO 118 far 0 98 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3935 from aliabs.peaks (2.11, 4.09, 49.82 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HD3 PRO 118 OK 83 83 100 100 3.0-6.6 ~10267=35, 673/1.8=35...(20) HD2 ARG 49 + HD3 PRO 118 OK 71 71 100 100 2.7-6.8 ~10983=92, ~11511=85...(23) HG2 GLU 122 + HD3 PRO 118 OK 45 93 65 74 6.4-10.9 7465/7468=20...(10) HB2 GLU 131 - HD3 PRO 118 far 0 81 0 - 8.5-12.0 HB VAL 73 - HD3 PRO 118 far 0 95 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3936 from aliabs.peaks (2.14, 4.09, 49.82 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 + HD3 PRO 118 OK 87 100 100 87 3.0-7.8 3.0/3937=24, 4.0/7678=23...(15) HB3 GLN 133 + HD3 PRO 118 OK 74 100 85 87 4.7-8.6 3.0/3937=24, 4.0/7678=23...(15) HB VAL 73 - HD3 PRO 118 far 0 73 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3937 from aliabs.peaks (3.85, 4.09, 49.82 ppm; 5.41 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 133 + HD3 PRO 118 OK 35 95 40 91 3.4-8.3 9618/9667=28...(19) HB2 SER 127 - HD3 PRO 118 far 0 97 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 3938 from aliabs.peaks (4.09, 4.09, 49.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 118 + HD3 PRO 118 OK 100 100 - 100 Peak 3940 from aliabs.peaks (4.30, 4.30, 66.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 118 + HA PRO 118 OK 100 100 - 100 Peak 3941 from aliabs.peaks (1.93, 4.30, 66.72 ppm; 4.76 A): 3 out of 6 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 132 + HA PRO 118 OK 78 99 95 83 2.5-6.3 4487/3.6=25, 3957/2.3=22...(13) HB3 GLU 122 + HA PRO 118 OK 21 78 40 69 4.6-9.2 7463/3.6=21...(14) HB ILE 136 - HA PRO 118 far 0 100 0 - 7.2-11.7 HG13 ILE 83 - HA PRO 118 far 0 100 0 - 8.3-13.7 HB3 LEU 69 - HA PRO 118 far 0 71 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 3942 from aliabs.peaks (2.41, 4.30, 66.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 QE MET 46 - HA PRO 118 poor 20 99 20 - 5.6-10.1 HG3 GLN 133 - HA PRO 118 far 5 100 5 - 6.0-11.8 HG2 GLN 133 - HA PRO 118 far 0 99 0 - 6.9-11.6 HG2 MET 46 - HA PRO 118 far 0 92 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3943 from aliabs.peaks (2.11, 4.30, 66.72 ppm; 4.93 A): 4 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 129 + HA PRO 118 OK 74 83 100 89 2.5-6.1 3951/2.3=33, 3959/2.3=30...(12) HD2 ARG 49 + HA PRO 118 OK 35 71 50 97 5.5-8.7 ~11511=58, ~10984=52...(16) HG2 GLU 122 + HA PRO 118 OK 30 93 50 63 3.4-9.3 7465/3.6=15...(11) HB2 GLU 131 - HA PRO 118 far 0 81 0 - 6.6-10.2 HB VAL 73 - HA PRO 118 far 0 95 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 3944 from aliabs.peaks (2.14, 4.30, 66.72 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 GLN 133 - HA PRO 118 far 10 100 10 - 4.9-9.5 HB3 GLN 133 - HA PRO 118 far 5 100 5 - 5.8-10.6 HB VAL 73 - HA PRO 118 far 0 73 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 3948 from aliabs.peaks (4.30, 1.93, 30.04 ppm; 3.49 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.4-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 59 0 - 5.3-7.2 HA ARG 49 - HB2 PRO 118 far 0 60 0 - 5.9-12.0 HA ARG 49 - HB2 ARG 140 far 0 59 0 - 7.8-18.8 HA3 GLY 78 - HB2 PRO 118 far 0 89 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 3949 from aliabs.peaks (1.93, 1.93, 30.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 118 + HB2 PRO 118 OK 100 100 - 100 HB2 ARG 140 + HB2 ARG 140 OK 99 99 - 100 Peak 3950 from aliabs.peaks (2.41, 1.93, 30.04 ppm; 5.52 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 133 + HB2 ARG 140 OK 51 99 60 86 5.9-9.6 3.5/9609=69, 3.5/9606=24...(5) QE MET 46 + HB2 PRO 118 OK 26 99 30 89 5.3-10.6 10693/11511=37...(13) HG2 GLN 133 - HB2 PRO 118 far 15 99 15 - 6.2-11.9 HG3 GLN 133 - HB2 PRO 118 far 10 100 10 - 6.0-12.5 HG2 GLN 133 - HB2 ARG 140 far 0 99 0 - 7.2-10.7 QE MET 46 - HB2 ARG 140 far 0 98 0 - 7.4-15.7 HG2 MET 46 - HB2 PRO 118 far 0 92 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 3951 from aliabs.peaks (2.11, 1.93, 30.04 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: * HG2 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HB2 PRO 118 OK 74 83 100 89 2.4-4.8 3959/1.8=21...(20) HD2 ARG 49 + HB2 PRO 118 OK 45 71 65 97 2.9-8.2 1.8/11511=47, ~10983=34...(29) HG2 GLU 122 - HB2 PRO 118 poor 18 93 35 54 3.3-9.4 10323/11031=11...(15) HB2 GLU 131 - HB2 PRO 118 far 0 81 0 - 6.0-12.6 HB3 GLU 142 - HB2 ARG 140 far 0 95 0 - 6.5-8.9 HB VAL 73 - HB2 PRO 118 far 0 95 0 - 8.6-14.3 HD2 ARG 49 - HB2 ARG 140 far 0 69 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 3952 from aliabs.peaks (2.14, 1.93, 30.04 ppm; 4.67 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 133 - HB2 PRO 118 far 10 100 10 - 3.7-10.1 HB3 GLN 133 - HB2 PRO 118 far 10 100 10 - 4.2-11.6 HB3 GLN 133 - HB2 ARG 140 far 0 99 0 - 7.7-10.4 HB2 GLN 133 - HB2 ARG 140 far 0 99 0 - 8.5-10.2 HB VAL 73 - HB2 PRO 118 far 0 73 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 3954 from aliabs.peaks (4.09, 1.93, 30.04 ppm; 5.46 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.0-4.0 3.0=100 HA LEU 132 - HB2 PRO 118 poor 19 96 20 - 4.7-10.6 HB THR 110 - HB2 ARG 140 far 0 85 0 - 7.9-11.5 HD3 PRO 118 - HB2 ARG 140 far 0 100 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3956 from aliabs.peaks (4.30, 2.41, 30.04 ppm; 6.05 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 49 - HB3 PRO 118 poor 18 60 30 - 6.2-11.8 HA3 GLY 78 - HB3 PRO 118 far 0 89 0 - 8.1-14.7 Violated in 0 structures by 0.00 A. Peak 3957 from aliabs.peaks (1.93, 2.41, 30.04 ppm; 5.16 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 132 + HB3 PRO 118 OK 63 99 65 98 1.5-8.5 3941/2.3=32, 4487/3.0=32...(27) HB3 GLU 122 + HB3 PRO 118 OK 31 78 50 79 4.4-10.2 10321/10301=34...(15) HB ILE 136 - HB3 PRO 118 far 5 100 5 - 6.0-13.7 HG13 ILE 83 - HB3 PRO 118 far 0 100 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 3958 from aliabs.peaks (2.41, 2.41, 30.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 118 + HB3 PRO 118 OK 100 100 - 100 Peak 3959 from aliabs.peaks (2.11, 2.41, 30.04 ppm; 5.04 A): 4 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 129 + HB3 PRO 118 OK 82 83 100 99 1.7-5.2 3951/1.8=34, 673/3.0=28...(23) HD2 ARG 49 + HB3 PRO 118 OK 57 71 80 100 3.7-8.2 ~11511=67, ~10983=62...(26) HG2 GLU 122 + HB3 PRO 118 OK 32 93 50 69 3.8-10.7 7465/4.3=14...(13) HB2 GLU 131 - HB3 PRO 118 far 12 81 15 - 5.4-12.5 HB VAL 73 - HB3 PRO 118 far 0 95 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 3964 from aliabs.peaks (4.30, 2.11, 28.88 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 + HG2 PRO 118 OK 38 60 70 90 4.5-9.8 3.0/1253=29, 3.9/1280=28...(11) HA LEU 95 - HB3 GLN 25 poor 15 50 30 - 2.7-13.1 HA THR 18 - HB3 GLN 25 far 5 52 10 - 6.1-16.2 Violated in 0 structures by 0.00 A. Peak 3965 from aliabs.peaks (1.93, 2.11, 28.88 ppm; 4.91 A): 2 out of 11 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 132 + HG2 PRO 118 OK 39 99 40 98 2.1-9.0 4487/2.3=33, ~4503=23...(22) HB3 GLU 122 - HG2 PRO 118 far 8 78 10 - 6.1-8.6 HG3 PRO 12 - HB3 GLN 25 far 7 71 10 - 4.0-21.5 HB2 MET 59 - HB3 GLN 25 far 6 57 10 - 5.9-16.6 HG2 PRO 12 - HB3 GLN 25 far 3 57 5 - 4.9-20.0 HB3 LEU 69 - HB3 GLN 25 far 2 45 5 - 6.3-14.6 QE MET 68 - HB3 GLN 25 far 0 62 0 - 6.9-12.1 HB ILE 136 - HG2 PRO 118 far 0 100 0 - 7.0-12.5 HB2 LYS 61 - HB3 GLN 25 far 0 41 0 - 8.3-16.8 HB3 PRO 98 - HB3 GLN 25 far 0 52 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 3966 from aliabs.peaks (2.41, 2.11, 28.88 ppm; 5.78 A): 4 out of 14 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLN 25 + HB3 GLN 25 OK 63 63 100 100 2.2-3.0 2.9=100 QE MET 46 + HG2 PRO 118 OK 61 99 70 88 3.0-9.1 10485/2.3=36...(14) HG2 GLN 133 + HG2 PRO 118 OK 23 99 35 65 4.4-11.1 ~3936=14, ~3936=14...(10) HG2 MET 68 - HB3 GLN 25 poor 18 60 30 - 5.2-12.2 HG3 GLN 133 - HG2 PRO 118 poor 16 100 25 65 4.1-11.8 ~3936=14, ~3936=14...(11) HG2 MET 46 - HG2 PRO 118 far 14 92 15 - 6.0-11.3 HG3 MET 59 - HB3 GLN 25 far 6 63 10 - 5.2-15.7 HG2 MET 59 - HB3 GLN 25 far 3 59 5 - 5.9-16.1 HB3 PRO 33 - HB3 GLN 25 far 0 56 0 - 8.4-17.9 HG2 MET 11 - HB3 GLN 25 far 0 45 0 - 8.7-23.0 HG3 GLN 47 - HG2 PRO 118 far 0 97 0 - 9.2-14.0 HG2 GLN 47 - HG2 PRO 118 far 0 97 0 - 9.2-14.6 QE MET 46 - HB3 GLN 25 far 0 71 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3967 from aliabs.peaks (2.11, 2.11, 28.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 118 + HG2 PRO 118 OK 100 100 - 100 HB3 GLN 25 + HB3 GLN 25 OK 71 71 - 100 Peak 3968 from aliabs.peaks (2.14, 2.11, 28.88 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 133 - HG2 PRO 118 far 15 100 15 - 3.3-8.9 HG LEU 29 - HB3 GLN 25 far 7 66 10 - 3.5-8.6 HB3 GLN 133 - HG2 PRO 118 far 5 100 5 - 4.4-10.0 HG2 GLN 111 - HB3 GLN 25 far 0 59 0 - 7.9-18.1 Violated in 0 structures by 0.00 A. Peak 3969 from aliabs.peaks (3.85, 2.11, 28.88 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HD2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLN 133 + HG2 PRO 118 OK 25 95 30 87 5.1-10.4 3937/2.3=25, ~7678=22...(14) HA LYS 36 - HB3 GLN 25 far 11 72 15 - 7.2-13.2 HB2 SER 127 - HG2 PRO 118 far 10 97 10 - 7.2-13.2 HA LEU 66 - HB3 GLN 25 lone 4 59 45 16 5.9-11.9 9811/8114=8, 11628/277=5 HA MET 68 - HB3 GLN 25 far 4 72 5 - 7.5-13.3 HA ALA 104 - HB3 GLN 25 far 0 69 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 3970 from aliabs.peaks (4.09, 2.11, 28.88 ppm; 4.66 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 26 + HB3 GLN 25 OK 33 41 85 96 4.3-6.2 2.9/6075=30...(27) HA LEU 132 - HG2 PRO 118 far 10 96 10 - 5.1-11.5 HD3 PRO 33 - HB3 GLN 25 far 0 72 0 - 6.2-16.0 HA PRO 52 - HG2 PRO 118 far 0 93 0 - 8.2-13.1 HA LYS 34 - HB3 GLN 25 far 0 62 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 3972 from aliabs.peaks (4.30, 2.14, 28.88 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 poor 19 60 35 91 5.1-9.7 5.2/10983=54, ~1253=24...(9) HA3 GLY 78 - HB2 GLU 75 far 0 61 0 - 7.2-9.7 HA LEU 95 - HB2 GLU 75 far 0 52 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 3973 from aliabs.peaks (1.93, 2.14, 28.88 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 132 + HG3 PRO 118 OK 74 99 75 100 3.2-9.2 4487/2.3=44, ~4503=39...(22) HB3 GLU 122 + HG3 PRO 118 OK 63 78 90 89 5.2-10.3 10321/11550=51...(14) QE MET 68 + HB2 GLU 75 OK 61 64 100 95 5.2-7.2 8514/8631=66...(8) HB ILE 136 - HG3 PRO 118 far 15 100 15 - 6.2-13.2 Violated in 0 structures by 0.00 A. Peak 3974 from aliabs.peaks (2.41, 2.14, 28.88 ppm; 5.43 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 QE MET 46 + HG3 PRO 118 OK 60 99 70 87 3.7-9.6 10693/10983=37...(10) HG2 GLN 133 - HG3 PRO 118 poor 20 99 20 - 3.8-12.3 HG2 MET 46 - HG3 PRO 118 poor 18 92 20 - 6.0-11.1 HG3 GLN 133 - HG3 PRO 118 far 15 100 15 - 4.3-12.9 HG2 GLN 47 - HG3 PRO 118 far 0 97 0 - 9.1-13.9 HG3 GLN 47 - HG3 PRO 118 far 0 97 0 - 9.2-14.4 HG2 MET 68 - HB2 GLU 75 far 0 63 0 - 9.3-11.8 HB ILE 91 - HB2 GLU 75 far 0 71 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3975 from aliabs.peaks (2.11, 2.14, 28.88 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 49 + HG3 PRO 118 OK 48 71 75 89 2.1-6.4 1.8/10983=33, ~11511=22...(23) HB2 PRO 129 - HG3 PRO 118 poor 19 83 30 78 2.9-6.8 3951/2.3=19, ~4384=14...(16) HG2 GLU 122 - HG3 PRO 118 far 5 93 5 - 4.2-10.8 HB2 GLU 131 - HG3 PRO 118 far 0 81 0 - 6.8-13.4 HB VAL 73 - HB2 GLU 75 far 0 67 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 3976 from aliabs.peaks (2.14, 2.14, 28.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 118 + HG3 PRO 118 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 64 64 - 100 Peak 3977 from aliabs.peaks (3.85, 2.14, 28.88 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 72 + HB2 GLU 75 OK 69 69 100 100 3.9-4.3 8645/3.0=99, 2216/1.8=97...(21) HA MET 68 + HB2 GLU 75 OK 27 74 40 90 7.7-9.7 8438/8631=72...(5) HA GLN 133 + HG3 PRO 118 OK 24 95 30 83 3.4-11.2 3937/2.3=25, ~7678=22...(11) HB2 SER 127 - HG3 PRO 118 far 10 97 10 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 3978 from aliabs.peaks (4.09, 2.14, 28.88 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 132 - HG3 PRO 118 far 10 96 10 - 4.6-11.6 HA PRO 52 - HG3 PRO 118 far 0 93 0 - 8.0-12.9 HA GLU 90 - HB2 GLU 75 far 0 68 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 3980 from aliabs.peaks (7.85, 3.10, 61.73 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 119 + HA TYR 119 OK 100 100 100 100 2.6-2.9 2.8=100 H PHE 38 - HA TYR 119 far 0 87 0 - 9.2-15.6 Violated in 0 structures by 0.00 A. Peak 3981 from aliabs.peaks (3.10, 3.10, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 119 + HA TYR 119 OK 100 100 - 100 Peak 3982 from aliabs.peaks (2.94, 3.10, 61.73 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 119 + HA TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 130 - HA TYR 119 far 0 100 0 - 7.7-11.9 HE3 LYS 48 - HA TYR 119 far 0 97 0 - 7.9-13.4 HE2 LYS 48 - HA TYR 119 far 0 93 0 - 7.9-14.8 HB2 TYR 115 - HA TYR 119 far 0 93 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3983 from aliabs.peaks (2.78, 3.10, 61.73 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 38 - HA TYR 119 far 0 92 0 - 5.9-14.4 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 6.6-10.6 HB2 ASP 41 - HA TYR 119 far 0 98 0 - 7.8-12.2 HB2 ASN 128 - HA TYR 119 far 0 78 0 - 8.5-11.7 HE2 LYS 114 - HA TYR 119 far 0 87 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3984 from aliabs.peaks (6.33, 3.10, 61.73 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + HA TYR 119 OK 100 100 100 100 1.8-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3985 from aliabs.peaks (6.24, 3.10, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 119 + HA TYR 119 OK 100 100 100 100 4.1-5.6 5.7=100 HZ PHE 38 + HA TYR 119 OK 49 99 55 91 3.9-11.1 5676/3.7=35...(9) Violated in 0 structures by 0.00 A. Peak 3988 from aliabs.peaks (1.53, 3.10, 61.73 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 1.7-4.7 4064=100, 1.8/4072=74...(19) HB2 LYS 123 + HA TYR 119 OK 57 92 65 96 3.8-8.7 3.9/10307=50...(14) HB3 LEU 79 - HA TYR 119 far 0 83 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 3989 from aliabs.peaks (1.95, 3.10, 61.73 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HA TYR 119 OK 100 100 100 100 1.8-4.6 1.8/4064=81, 4072=74...(20) HB2 PRO 118 + HA TYR 119 OK 74 78 100 94 3.9-6.0 ~7466=40, ~7467=34...(15) HB3 LEU 132 - HA TYR 119 far 0 93 0 - 6.8-10.7 HB2 LYS 34 - HA TYR 119 far 0 97 0 - 9.5-21.5 Violated in 0 structures by 0.00 A. Peak 3991 from aliabs.peaks (3.10, 2.94, 38.09 ppm; 5.98 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 49 + HB2 TYR 119 OK 45 65 85 81 4.6-10.4 4672/2.7=24...(11) HB3 ASN 96 - HB3 PHE 67 far 3 63 5 - 6.2-14.1 Violated in 0 structures by 0.00 A. Peak 3992 from aliabs.peaks (2.94, 2.94, 38.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 119 + HB2 TYR 119 OK 100 100 - 100 HB3 PHE 67 + HB3 PHE 67 OK 59 59 - 100 Peak 3993 from aliabs.peaks (2.78, 2.94, 38.09 ppm; 5.11 A): 2 out of 10 assignments used, quality = 1.00: * HB3 TYR 119 + HB2 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 38 + HB3 PHE 67 OK 35 59 60 99 2.4-10.2 ~9868=50, ~9911=46...(18) HB3 ASP 41 - HB2 TYR 119 poor 11 89 25 48 5.8-9.7 10747/4.5=24...(4) HB2 PHE 38 - HB2 TYR 119 poor 8 92 30 29 4.1-12.9 5.8/10714=9, 11541/4.5=5...(12) HB2 ASP 41 - HB2 TYR 119 far 0 98 0 - 7.3-11.4 HE2 LYS 114 - HB2 TYR 119 far 0 87 0 - 7.6-12.9 HB3 ASP 40 - HB3 PHE 67 far 0 37 0 - 8.8-13.7 HB3 TYR 119 - HB3 PHE 67 far 0 71 0 - 8.8-14.1 HB2 ASP 41 - HB3 PHE 67 far 0 66 0 - 9.2-16.6 HB3 ASP 41 - HB3 PHE 67 far 0 56 0 - 9.2-15.3 Violated in 0 structures by 0.00 A. Peak 3998 from aliabs.peaks (3.10, 2.78, 38.09 ppm; 5.41 A): 3 out of 7 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 49 + HB3 TYR 119 OK 33 65 75 68 4.4-8.7 3991/1.8=21...(7) HA VAL 80 + HB3 ASN 84 OK 33 43 80 97 4.7-7.5 6918/6931=54...(12) HD2 ARG 145 - HB3 ASN 84 far 3 70 5 - 4.8-25.4 HD3 ARG 145 - HB3 ASN 84 far 3 69 5 - 6.3-26.1 HD2 ARG 109 - HB3 ASN 84 far 0 73 0 - 8.1-11.4 HA2 GLY 78 - HB3 ASN 84 far 0 45 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 3999 from aliabs.peaks (2.94, 2.78, 38.09 ppm; 5.78 A): 3 out of 8 assignments used, quality = 1.00: * HB2 TYR 119 + HB3 TYR 119 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 85 + HB3 ASN 84 OK 59 74 90 90 4.0-8.0 ~8864=29, ~8851=29...(10) HE2 LYS 85 + HB3 ASN 84 OK 49 69 80 90 5.6-8.5 ~8864=29, ~8851=29...(10) HB2 TYR 115 - HB3 TYR 119 far 9 93 10 - 7.0-10.4 HE2 LYS 48 - HB3 TYR 119 far 0 93 0 - 8.6-14.7 HB3 PHE 67 - HB3 TYR 119 far 0 92 0 - 8.8-14.1 HE3 LYS 48 - HB3 TYR 119 far 0 97 0 - 9.0-13.5 HB3 ASN 130 - HB3 TYR 119 far 0 100 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 4000 from aliabs.peaks (2.78, 2.78, 38.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 119 + HB3 TYR 119 OK 100 100 - 100 HB3 ASN 84 + HB3 ASN 84 OK 70 70 - 100 Peak 4004 from aliabs.peaks (9.05, 4.16, 60.17 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 120 + HA GLU 120 OK 100 100 100 100 2.6-2.9 2.9=100 H GLU 120 - HA PHE 38 far 3 55 5 - 6.4-13.9 Violated in 0 structures by 0.00 A. Peak 4005 from aliabs.peaks (4.16, 4.16, 60.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 120 + HA GLU 120 OK 100 100 - 100 HA PHE 38 + HA PHE 38 OK 54 54 - 100 Peak 4006 from aliabs.peaks (2.61, 4.16, 60.17 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 129 - HA GLU 120 far 5 100 5 - 6.2-9.7 HB2 GLU 120 - HA PHE 38 far 0 55 0 - 7.5-13.9 Violated in 0 structures by 0.00 A. Peak 4007 from aliabs.peaks (2.72, 4.16, 60.17 ppm; 4.70 A): 4 out of 10 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 70 + HA GLU 120 OK 63 100 75 84 3.7-7.1 ~2065=19, 4017/3.0=18...(16) HB3 CYS 121 + HA GLU 120 OK 63 90 75 93 5.5-6.6 7496/3.6=29, 4.7/7507=23...(17) HB3 ASP 40 + HA PHE 38 OK 21 28 80 93 4.6-6.8 4.4/6290=39, 3.3/6275=36...(14) HB3 MET 46 - HA PHE 38 far 3 55 5 - 6.2-13.4 HB3 PHE 43 - HA PHE 38 far 2 39 5 - 5.9-10.8 HB3 GLU 120 - HA PHE 38 far 0 55 0 - 6.4-15.0 HB3 TYR 70 - HA PHE 38 far 0 55 0 - 7.6-11.6 HB3 MET 46 - HA GLU 120 far 0 100 0 - 8.1-14.0 HG3 MET 113 - HA GLU 120 far 0 76 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 4008 from aliabs.peaks (2.28, 4.16, 60.17 ppm; 5.55 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.8 3.8=100 HG3 GLU 120 + HA GLU 120 OK 99 99 100 100 2.9-4.2 3.8=100 HG3 GLU 120 - HA PHE 38 far 0 54 0 - 7.8-15.8 HG2 GLU 120 - HA PHE 38 far 0 55 0 - 8.1-16.8 HG3 PRO 129 - HA GLU 120 far 0 83 0 - 8.2-11.7 HB3 MET 113 - HA GLU 120 far 0 96 0 - 8.2-11.9 HG3 GLU 75 - HA GLU 120 far 0 99 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4009 from aliabs.peaks (2.29, 4.16, 60.17 ppm; 4.53 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.9-4.2 3.8=100 HG2 GLU 120 + HA GLU 120 OK 99 99 100 100 2.4-3.8 3.8=100 HG3 GLU 120 - HA PHE 38 far 0 55 0 - 7.8-15.8 HG2 GLU 120 - HA PHE 38 far 0 54 0 - 8.1-16.8 HG3 PRO 129 - HA GLU 120 far 0 68 0 - 8.2-11.7 HB3 MET 113 - HA GLU 120 far 0 87 0 - 8.2-11.9 HG3 GLU 75 - HA GLU 120 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4012 from aliabs.peaks (1.51, 4.16, 60.17 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 98 100 100 98 2.6-6.7 4105=61, 1.8/4117=51...(12) HB2 GLU 122 + HA GLU 120 OK 90 92 100 98 4.5-7.6 4064/4.9=74, 4.0/7507=44...(11) HB2 LYS 123 + HA PHE 38 OK 34 55 95 64 3.7-13.1 1.8/4117=27, 4105=24...(8) HG2 LYS 34 + HA PHE 38 OK 32 53 60 100 6.5-10.4 9794/3.1=96, ~9797=82...(14) HG2 LYS 34 - HA GLU 120 far 15 99 15 - 7.4-22.6 HB2 GLU 122 - HA PHE 38 far 5 46 10 - 7.1-17.2 Violated in 0 structures by 0.00 A. Peak 4013 from aliabs.peaks (1.45, 4.16, 60.17 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.96: * HB3 LYS 123 + HA GLU 120 OK 85 100 100 85 3.1-5.4 1.8/4105=49, 4117=42...(11) HG LEU 126 + HA GLU 120 OK 72 96 95 79 3.3-6.5 2.1/4299=27, 4291=18...(13) HB3 LYS 123 - HA PHE 38 poor 19 55 70 50 3.5-12.5 4117=17, 1.8/4105=15...(9) HB3 LEU 66 - HA PHE 38 far 4 45 10 - 6.1-9.1 HB3 LEU 66 - HA GLU 120 far 0 90 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 4015 from aliabs.peaks (4.16, 2.61, 30.57 ppm; 6.46 A): 4 out of 6 assignments used, quality = 1.00: * HA GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 96 97 100 100 3.7-5.6 2.9/7495=90, ~7496=39...(20) HA LEU 126 + HB2 GLU 120 OK 60 92 70 93 5.0-9.4 10252/3.0=41...(10) HA3 GLY 125 + HB2 GLU 120 OK 28 97 75 38 5.1-9.5 ~7568=15, 7494/4.6=11...(6) HA PHE 38 - HB2 GLU 120 far 5 100 5 - 7.5-13.9 HA GLU 131 - HB2 GLU 120 far 0 83 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 4016 from aliabs.peaks (2.61, 2.61, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 120 + HB2 GLU 120 OK 100 100 - 100 Peak 4017 from aliabs.peaks (2.72, 2.61, 30.57 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 70 + HB2 GLU 120 OK 38 100 60 63 2.3-7.9 ~2065=19, ~2065=16...(10) HB3 CYS 121 - HB2 GLU 120 poor 19 90 25 84 3.5-7.0 4.1/7495=42, 7485/3.6=15...(16) HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 5.9-11.6 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 7.6-15.6 Violated in 0 structures by 0.00 A. Peak 4018 from aliabs.peaks (2.28, 2.61, 30.57 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB2 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HB2 GLU 120 far 8 83 10 - 7.2-12.3 HG3 GLU 75 - HB2 GLU 120 far 5 99 5 - 8.0-12.9 HG2 GLU 131 - HB2 GLU 120 far 5 98 5 - 8.0-13.9 HB3 MET 113 - HB2 GLU 120 lone 3 96 35 7 6.6-11.3 4025/1.8=2 HG3 GLU 81 - HB2 GLU 120 far 0 97 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 4019 from aliabs.peaks (2.29, 2.61, 30.57 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HB2 GLU 120 far 7 68 10 - 7.2-12.3 HG3 GLU 75 - HB2 GLU 120 far 5 100 5 - 8.0-12.9 HG2 GLU 131 - HB2 GLU 120 far 5 92 5 - 8.0-13.9 HB3 MET 113 - HB2 GLU 120 lone 2 87 35 7 6.6-11.3 4025/1.8=2 HG3 GLU 81 - HB2 GLU 120 far 0 100 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 4022 from aliabs.peaks (4.16, 2.72, 30.57 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 96 97 100 100 4.1-5.6 ~7495=83, 2.9/7496=44...(22) HA LEU 126 + HB3 GLU 120 OK 62 92 70 96 5.1-9.9 10252/3.0=43...(12) HA3 GLY 125 + HB3 GLU 120 OK 30 97 70 44 4.3-9.7 ~7568=16, 7494/4.6=12...(8) HA PHE 38 - HB3 GLU 120 far 5 100 5 - 6.4-15.0 HA GLU 131 - HB3 GLU 120 far 0 83 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 4023 from aliabs.peaks (2.61, 2.72, 30.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 129 - HB3 GLU 120 far 5 100 5 - 5.0-9.7 Violated in 0 structures by 0.00 A. Peak 4024 from aliabs.peaks (2.72, 2.72, 30.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 120 + HB3 GLU 120 OK 100 100 - 100 Peak 4025 from aliabs.peaks (2.28, 2.72, 30.57 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 PRO 129 - HB3 GLU 120 far 12 83 15 - 7.8-11.4 HG3 GLU 75 - HB3 GLU 120 far 5 99 5 - 7.5-12.9 HG2 GLU 131 - HB3 GLU 120 far 5 98 5 - 8.1-15.0 HB3 MET 113 - HB3 GLU 120 lone 4 96 40 11 6.1-10.8 9324/9575=5, 4018/1.8=1 HG3 GLU 81 - HB3 GLU 120 far 0 97 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 4026 from aliabs.peaks (2.29, 2.72, 30.57 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 PRO 129 - HB3 GLU 120 far 10 68 15 - 7.8-11.4 HG3 GLU 75 - HB3 GLU 120 far 5 100 5 - 7.5-12.9 HG2 GLU 131 - HB3 GLU 120 far 5 92 5 - 8.1-15.0 HB3 MET 113 - HB3 GLU 120 lone 4 87 40 10 6.1-10.8 9324/9575=4, 4018/1.8=1 HG3 GLU 81 - HB3 GLU 120 far 0 100 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 4029 from aliabs.peaks (4.16, 2.28, 36.88 ppm; 4.18 A): 8 out of 20 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.4-3.8 3.8=100 HA GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.9-4.2 3.8=100 HA CYS 121 + HG2 GLU 120 OK 84 97 100 87 2.7-5.2 ~7495=27, 4045/3.0=19...(22) HA CYS 121 + HG3 GLU 120 OK 77 93 95 87 2.8-5.7 ~7495=27, 4045/3.0=19...(23) HA GLU 131 + HG2 GLU 131 OK 73 73 100 100 2.0-3.4 4.2=100 HA LYS 76 + HG3 GLU 75 OK 58 83 70 100 3.1-6.3 8646/1.8=61, 3.0/6810=56...(19) HA LEU 126 + HG2 GLU 120 OK 28 92 35 86 4.9-7.5 4.0/9494=27...(14) HA LEU 126 + HG3 GLU 120 OK 23 88 30 87 5.0-8.4 4.0/9494=28...(15) HA3 GLY 125 - HG2 GLU 120 poor 10 97 30 33 4.4-7.8 3.6/10340=23...(6) HA3 GLY 125 - HG3 GLU 120 far 9 94 10 - 4.6-9.0 HA LEU 126 - HG3 GLU 75 far 0 74 0 - 7.5-11.9 HA3 GLY 125 - HG3 GLU 75 far 0 81 0 - 7.7-14.3 HA PHE 38 - HG3 GLU 120 far 0 97 0 - 7.8-15.8 HA CYS 121 - HG2 GLU 131 far 0 87 0 - 7.9-13.1 HA TRP 88 - HG3 GLU 75 far 0 59 0 - 7.9-9.8 HA PHE 38 - HG2 GLU 120 far 0 100 0 - 8.1-16.8 HA GLU 131 - HG3 GLU 120 far 0 78 0 - 9.1-14.2 HA GLU 131 - HG2 GLU 120 far 0 83 0 - 9.4-14.8 HA GLU 120 - HG3 GLU 75 far 0 86 0 - 9.4-13.2 HA LEU 126 - HG2 GLU 131 far 0 82 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4030 from aliabs.peaks (2.61, 2.28, 36.88 ppm; 6.80 A): 5 out of 7 assignments used, quality = 1.00: * HB2 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 PRO 129 + HG3 GLU 120 OK 40 98 85 47 4.8-10.0 4023/3.0=19, 4006/3.8=15...(7) HB3 PRO 129 + HG2 GLU 120 OK 38 100 85 45 4.1-10.3 4023/3.0=19, 4006/3.8=15...(6) HB3 PRO 129 + HG2 GLU 131 OK 21 93 30 73 7.3-9.9 ~4451=25, ~4352=25...(7) HB2 GLU 120 - HG2 GLU 131 far 5 93 5 - 8.0-13.9 HB2 GLU 120 - HG3 GLU 75 far 4 86 5 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 4031 from aliabs.peaks (2.72, 2.28, 36.88 ppm; 6.80 A): 6 out of 16 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 88 90 100 97 3.2-7.0 4.1/7497=30, 7485/4.9=26...(16) HB3 CYS 121 + HG3 GLU 120 OK 84 86 100 97 2.8-7.2 4.1/7498=35, 7485/4.9=26...(16) HB3 TYR 70 + HG2 GLU 120 OK 79 100 85 93 2.7-10.0 ~2065=34, ~2065=33...(12) HB3 TYR 70 + HG3 GLU 120 OK 77 98 85 93 1.4-10.1 ~2065=34, ~2065=33...(12) HB2 ASN 84 - HG2 GLU 131 poor 14 93 35 42 6.8-10.9 8852/9559=35, 10538/9927=9 HB3 CYS 121 - HG2 GLU 131 far 12 80 15 - 6.1-11.8 HG3 MET 113 - HG2 GLU 120 far 11 76 15 - 7.2-13.4 HB3 GLU 120 - HG2 GLU 131 far 5 93 5 - 8.1-15.0 HB3 GLU 120 - HG3 GLU 75 far 4 86 5 - 7.5-12.9 HB3 TYR 70 - HG3 GLU 75 far 4 86 5 - 8.0-10.7 HG3 MET 113 - HG2 GLU 131 far 3 66 5 - 8.3-12.6 HG3 MET 113 - HG3 GLU 120 lone 2 72 40 8 6.3-12.7 ~4025=1 HB3 MET 46 - HG3 GLU 120 far 0 98 0 - 8.7-14.8 HB3 MET 46 - HG2 GLU 120 far 0 100 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 4032 from aliabs.peaks (2.28, 2.28, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 120 + HG2 GLU 120 OK 100 100 - 100 HG3 GLU 120 + HG3 GLU 120 OK 97 97 - 100 HG2 GLU 131 + HG2 GLU 131 OK 89 89 - 100 HG3 GLU 75 + HG3 GLU 75 OK 84 84 - 100 HG3 GLU 142 + HG3 GLU 142 OK 67 67 - 100 Peak 4033 from aliabs.peaks (2.29, 2.28, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG2 GLU 120 + HG2 GLU 120 OK 99 99 - 100 HG3 GLU 120 + HG3 GLU 120 OK 98 98 - 100 HG3 GLU 75 + HG3 GLU 75 OK 86 86 - 100 HG2 GLU 131 + HG2 GLU 131 OK 82 82 - 100 HG3 GLU 142 + HG3 GLU 142 OK 60 60 - 100 Reference assignment not found: HG3 GLU 120 - HG2 GLU 120 Peak 4036 from aliabs.peaks (4.16, 2.29, 36.88 ppm; 4.12 A): 8 out of 20 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.9-4.2 3.8=100 HA GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.4-3.8 3.8=100 HA CYS 121 + HG2 GLU 120 OK 80 93 100 86 2.7-5.2 ~7495=27, 4045/3.0=19...(22) HA CYS 121 + HG3 GLU 120 OK 75 97 90 86 2.8-5.7 ~7495=27, 4045/3.0=19...(23) HA LYS 76 + HG3 GLU 75 OK 57 87 65 100 3.1-6.3 8646/1.8=59, 3.0/6810=55...(19) HA GLU 131 + HG2 GLU 131 OK 56 56 100 100 2.0-3.4 4.2=98, 4462/1.8=73...(17) HA LEU 126 + HG2 GLU 120 OK 26 88 35 85 4.9-7.5 4.0/9494=26...(14) HA LEU 126 + HG3 GLU 120 OK 24 92 30 86 5.0-8.4 4.0/9494=29...(14) HA3 GLY 125 - HG3 GLU 120 far 10 97 10 - 4.6-9.0 HA3 GLY 125 - HG2 GLU 120 poor 9 94 30 32 4.4-7.8 3.6/10340=22...(6) HA LEU 126 - HG3 GLU 75 far 0 79 0 - 7.5-11.9 HA3 GLY 125 - HG3 GLU 75 far 0 85 0 - 7.7-14.3 HA PHE 38 - HG3 GLU 120 far 0 100 0 - 7.8-15.8 HA CYS 121 - HG2 GLU 131 far 0 70 0 - 7.9-13.1 HA TRP 88 - HG3 GLU 75 far 0 63 0 - 7.9-9.8 HA PHE 38 - HG2 GLU 120 far 0 97 0 - 8.1-16.8 HA GLU 131 - HG3 GLU 120 far 0 83 0 - 9.1-14.2 HA GLU 131 - HG2 GLU 120 far 0 78 0 - 9.4-14.8 HA GLU 120 - HG3 GLU 75 far 0 91 0 - 9.4-13.2 HA LEU 126 - HG2 GLU 131 far 0 65 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4037 from aliabs.peaks (2.61, 2.29, 36.88 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 PRO 129 + HG3 GLU 120 OK 40 100 85 47 4.8-10.0 4023/3.0=19, 4006/3.8=15...(7) HB3 PRO 129 + HG2 GLU 120 OK 37 98 85 44 4.1-10.3 4023/3.0=19, 4006/3.8=15...(6) HB3 PRO 129 - HG2 GLU 131 poor 17 77 30 73 7.3-9.9 ~4451=25, ~4352=25...(7) HB2 GLU 120 - HG3 GLU 75 far 5 91 5 - 8.0-12.9 HB2 GLU 120 - HG2 GLU 131 far 4 77 5 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 4038 from aliabs.peaks (2.72, 2.29, 36.88 ppm; 6.80 A): 6 out of 16 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.5-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 88 90 100 97 2.8-7.2 4.1/7498=35, 7485/4.9=26...(16) HB3 CYS 121 + HG2 GLU 120 OK 84 86 100 97 3.2-7.0 4.1/7498=30, 7485/4.9=26...(16) HB3 TYR 70 + HG3 GLU 120 OK 79 100 85 93 1.4-10.1 ~2065=34, ~2065=33...(12) HB3 TYR 70 + HG2 GLU 120 OK 77 98 85 92 2.7-10.0 ~2065=34, ~2065=33...(12) HG3 MET 113 - HG2 GLU 120 far 11 72 15 - 7.2-13.4 HB2 ASN 84 - HG2 GLU 131 poor 10 77 35 37 6.8-10.9 8852/9559=28, 10538/9927=10 HB3 CYS 121 - HG2 GLU 131 far 9 63 15 - 6.1-11.8 HB3 GLU 120 - HG3 GLU 75 far 5 91 5 - 7.5-12.9 HB3 TYR 70 - HG3 GLU 75 far 5 90 5 - 8.0-10.7 HB3 GLU 120 - HG2 GLU 131 far 4 77 5 - 8.1-15.0 HG3 MET 113 - HG2 GLU 131 far 3 51 5 - 8.3-12.6 HG3 MET 113 - HG3 GLU 120 lone 2 76 40 7 6.3-12.7 ~4025=1 HB3 MET 46 - HG3 GLU 120 far 0 100 0 - 8.7-14.8 HB3 MET 46 - HG2 GLU 120 far 0 98 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 4039 from aliabs.peaks (2.28, 2.29, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 GLU 120 + HG3 GLU 120 OK 99 99 - 100 HG2 GLU 120 + HG2 GLU 120 OK 98 98 - 100 HG3 GLU 75 + HG3 GLU 75 OK 89 89 - 100 HG2 GLU 131 + HG2 GLU 131 OK 72 72 - 100 HG3 GLU 142 + HG3 GLU 142 OK 51 51 - 100 Reference assignment not found: HG2 GLU 120 - HG3 GLU 120 Peak 4040 from aliabs.peaks (2.29, 2.29, 36.88 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLU 120 + HG3 GLU 120 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 97 97 - 100 HG3 GLU 75 + HG3 GLU 75 OK 91 91 - 100 HG2 GLU 131 + HG2 GLU 131 OK 65 65 - 100 HG3 GLU 142 + HG3 GLU 142 OK 46 46 - 100 Peak 4043 from aliabs.peaks (4.17, 4.17, 63.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 121 + HA CYS 121 OK 100 100 - 100 Peak 4044 from aliabs.peaks (2.87, 4.17, 63.51 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HA CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4045 from aliabs.peaks (2.71, 4.17, 63.51 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HA CYS 121 OK 43 90 55 86 4.1-5.6 ~7495=32, 7496/2.9=22...(21) HB3 TYR 70 - HA CYS 121 far 0 85 0 - 6.5-11.7 Violated in 0 structures by 0.00 A. Peak 4048 from aliabs.peaks (4.17, 2.87, 26.59 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 121 + HB2 CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 125 + HB2 CYS 121 OK 23 81 45 65 3.2-8.6 ~10317=36, 4053/1.8=17...(6) HA GLU 120 - HB2 CYS 121 far 5 97 5 - 5.5-6.5 HA LEU 126 - HB2 CYS 121 far 3 68 5 - 5.6-8.6 Violated in 0 structures by 0.00 A. Peak 4049 from aliabs.peaks (2.87, 2.87, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB2 CYS 121 OK 100 100 - 100 Peak 4050 from aliabs.peaks (2.71, 2.87, 26.59 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HB2 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 + HB2 CYS 121 OK 23 90 30 84 4.6-6.7 4.6/7500=36, 4045/3.0=16...(21) HB3 TYR 70 - HB2 CYS 121 far 0 85 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 4053 from aliabs.peaks (4.17, 2.71, 26.59 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 121 + HB3 CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 125 + HB3 CYS 121 OK 27 81 55 61 3.1-9.1 ~10317=34, 4048/1.8=14...(6) HA LEU 126 - HB3 CYS 121 far 10 68 15 - 5.0-8.9 HA GLU 120 - HB3 CYS 121 far 0 97 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 4054 from aliabs.peaks (2.87, 2.71, 26.59 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 121 + HB3 CYS 121 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4055 from aliabs.peaks (2.71, 2.71, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 121 + HB3 CYS 121 OK 100 100 - 100 Peak 4058 from aliabs.peaks (4.01, 4.01, 58.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA GLU 122 + HA GLU 122 OK 100 100 - 100 HA LEU 69 + HA LEU 69 OK 98 98 - 100 HA LYS 114 + HA LYS 114 OK 65 65 - 100 HA GLU 37 + HA GLU 37 OK 58 58 - 100 Peak 4059 from aliabs.peaks (1.53, 4.01, 58.31 ppm; 3.47 A): 1 out of 15 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 123 - HA GLU 122 far 0 92 0 - 5.7-6.6 HD2 LYS 76 - HA LEU 69 far 0 88 0 - 6.3-10.1 HG3 LYS 76 - HA LEU 69 far 0 98 0 - 6.9-8.8 HB2 LEU 29 - HA LEU 69 far 0 97 0 - 7.1-12.8 HG3 PRO 57 - HA LEU 69 far 0 94 0 - 7.1-10.0 HG2 LYS 93 - HA LEU 69 far 0 93 0 - 7.3-11.7 HB3 LEU 79 - HA LEU 69 far 0 79 0 - 7.4-11.5 QB ALA 135 - HA LYS 114 far 0 68 0 - 7.6-11.9 HG2 LYS 34 - HA GLU 37 far 0 46 0 - 7.7-9.4 HB2 LYS 123 - HA GLU 37 far 0 57 0 - 7.8-16.7 HB3 LEU 79 - HA GLU 122 far 0 83 0 - 8.1-12.8 HG3 PRO 57 - HA LYS 114 far 0 67 0 - 9.7-11.7 HG2 LYS 34 - HA LEU 69 far 0 74 0 - 9.8-19.7 HB3 LEU 79 - HA LYS 114 far 0 53 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 4060 from aliabs.peaks (1.95, 4.01, 58.31 ppm; 3.43 A): 1 out of 16 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 136 - HA LYS 114 far 3 58 5 - 4.9-9.7 HB2 PRO 118 - HA GLU 122 far 0 78 0 - 5.9-9.0 HB2 LYS 34 - HA GLU 37 far 0 62 0 - 5.9-7.7 HB2 ARG 140 - HA LYS 114 far 0 44 0 - 6.7-12.7 HB3 LEU 132 - HA GLU 122 far 0 93 0 - 7.4-14.2 HB3 PRO 52 - HA LYS 114 far 0 61 0 - 7.4-10.9 HG2 PRO 52 - HA LYS 114 far 0 62 0 - 7.7-10.8 HB2 PRO 118 - HA LYS 114 far 0 49 0 - 7.8-12.2 HB3 LEU 132 - HA LYS 114 far 0 62 0 - 7.9-11.5 HG13 ILE 83 - HA LEU 69 far 0 72 0 - 8.5-11.0 HB3 GLU 75 - HA LEU 69 far 0 62 0 - 8.6-10.2 HB2 LYS 34 - HA LEU 69 far 0 93 0 - 9.3-18.3 HG13 ILE 83 - HA LYS 114 far 0 47 0 - 9.4-12.4 HB2 LYS 34 - HA GLU 122 far 0 97 0 - 9.6-26.1 HB3 GLU 122 - HA GLU 37 far 0 68 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 4061 from aliabs.peaks (2.09, 4.01, 58.31 ppm; 3.78 A): 3 out of 18 assignments used, quality = 1.00: * HG2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.3-4.2 3.9=92, 1.8/4062=72...(16) HB3 LYS 36 + HA GLU 37 OK 30 64 50 94 4.4-5.7 6219/2.8=55, ~6218=40...(17) HB VAL 73 + HA LEU 69 OK 25 62 45 89 3.5-6.5 2.1/8573=52...(11) HD2 ARG 49 - HA LYS 114 far 7 66 10 - 4.7-10.2 HB2 PRO 129 - HA GLU 122 far 0 99 0 - 5.4-12.4 HB2 LEU 26 - HA LEU 69 far 0 92 0 - 5.7-12.2 HG2 PRO 33 - HA GLU 37 far 0 66 0 - 6.1-10.2 HA ARG 35 - HA GLU 37 far 0 44 0 - 6.3-7.4 HG2 PRO 118 - HA LYS 114 far 0 62 0 - 6.3-10.2 HG3 PRO 33 - HA GLU 37 far 0 66 0 - 7.0-11.7 HB2 LEU 26 - HA GLU 37 far 0 61 0 - 7.1-12.8 HG2 PRO 118 - HA GLU 122 far 0 93 0 - 7.6-10.7 HD2 ARG 49 - HA GLU 122 far 0 97 0 - 8.3-12.3 HB2 PRO 129 - HA LYS 114 far 0 70 0 - 8.3-12.5 HG2 GLU 122 - HA GLU 37 far 0 68 0 - 8.6-21.7 HB3 GLN 25 - HA LEU 69 far 0 96 0 - 8.6-13.5 HB2 GLU 131 - HA GLU 122 far 0 99 0 - 9.4-17.6 HA ARG 35 - HA LEU 69 far 0 72 0 - 9.5-13.5 Violated in 5 structures by 0.01 A. Peak 4062 from aliabs.peaks (2.01, 4.01, 58.31 ppm; 3.64 A): 4 out of 20 assignments used, quality = 1.00: * HG3 GLU 122 + HA GLU 122 OK 100 100 100 100 3.0-4.1 3.9=82, 1.8/4061=79...(16) HB3 GLU 37 + HA GLU 37 OK 62 62 100 100 2.3-2.8 3.0=100 HB2 GLU 37 + HA GLU 37 OK 59 59 100 100 2.4-3.0 3.0=100 QE MET 113 + HA LYS 114 OK 26 68 40 94 2.7-6.7 3729/3.0=50, 3723=25...(22) QE MET 59 - HA LEU 69 far 0 97 0 - 5.3-10.6 HB3 ARG 124 - HA GLU 122 far 0 83 0 - 6.1-7.3 HB2 PRO 33 - HA GLU 37 far 0 39 0 - 6.2-10.9 HB3 LYS 34 - HA GLU 37 far 0 52 0 - 6.4-8.0 QE MET 113 - HA LEU 69 far 0 95 0 - 6.6-12.5 HB2 GLN 111 - HA LEU 69 far 0 81 0 - 6.6-10.9 HG3 PRO 52 - HA LYS 114 far 0 64 0 - 6.6-10.4 HB2 GLN 111 - HA LYS 114 far 0 54 0 - 7.5-8.6 HB2 GLU 90 - HA LEU 69 far 0 98 0 - 7.6-10.8 HG3 GLU 122 - HA GLU 37 far 0 68 0 - 7.6-20.4 HB3 GLU 90 - HA LEU 69 far 0 95 0 - 8.6-11.0 QE MET 59 - HA LYS 114 far 0 71 0 - 8.7-13.6 HB3 ARG 124 - HA LEU 69 far 0 79 0 - 9.5-11.6 HB3 GLU 37 - HA GLU 122 far 0 97 0 - 9.5-22.2 QE MET 113 - HA GLU 122 far 0 98 0 - 9.5-13.9 HB ILE 56 - HA GLU 37 far 0 39 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 4064 from aliabs.peaks (3.10, 1.53, 29.51 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB2 GLU 122 OK 100 100 100 100 1.7-4.7 3988=65, 4072/1.8=64...(19) HD3 ARG 49 - HB2 GLU 122 far 3 65 5 - 5.9-10.7 Violated in 2 structures by 0.01 A. Peak 4066 from aliabs.peaks (4.01, 1.53, 29.51 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 123 + HB2 GLU 122 OK 64 87 75 99 4.2-5.7 2.9/4071=51, ~7526=32...(26) HA MET 113 - HB2 GLU 122 far 0 93 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 4067 from aliabs.peaks (1.53, 1.53, 29.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 122 + HB2 GLU 122 OK 100 100 - 100 Peak 4068 from aliabs.peaks (1.95, 1.53, 29.51 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 - HB2 GLU 122 far 0 78 0 - 4.9-8.9 HB3 LEU 132 - HB2 GLU 122 far 0 93 0 - 8.4-14.7 HB2 LYS 34 - HB2 GLU 122 far 0 97 0 - 8.5-25.1 Violated in 0 structures by 0.00 A. Peak 4069 from aliabs.peaks (2.09, 1.53, 29.51 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 118 - HB2 GLU 122 far 5 93 5 - 4.9-10.1 HB2 PRO 129 - HB2 GLU 122 far 0 99 0 - 5.4-12.4 HD2 ARG 49 - HB2 GLU 122 far 0 97 0 - 6.5-10.7 HA ARG 35 - HB2 GLU 122 far 0 76 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 4070 from aliabs.peaks (2.01, 1.53, 29.51 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 124 - HB2 GLU 122 far 0 83 0 - 5.6-8.7 QE MET 113 - HB2 GLU 122 far 0 98 0 - 7.7-13.5 HB3 GLU 37 - HB2 GLU 122 far 0 97 0 - 9.3-21.0 HB2 GLU 37 - HB2 GLU 122 far 0 95 0 - 9.7-21.4 HB3 LYS 34 - HB2 GLU 122 far 0 87 0 - 9.9-24.7 Violated in 0 structures by 0.00 A. Peak 4072 from aliabs.peaks (3.10, 1.95, 29.51 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 119 + HB3 GLU 122 OK 100 100 100 100 1.8-4.6 4064/1.8=96...(20) HD3 ARG 49 - HB3 GLU 122 far 10 65 15 - 6.3-10.5 Violated in 0 structures by 0.00 A. Peak 4074 from aliabs.peaks (4.01, 1.95, 29.51 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 123 + HB3 GLU 122 OK 38 87 45 98 4.2-5.7 2.9/7526=48, ~4071=31...(24) HA MET 113 - HB3 GLU 122 far 0 93 0 - 9.2-12.5 HA GLU 37 - HB3 GLU 122 far 0 93 0 - 9.6-19.1 HB3 SER 127 - HB3 GLU 122 far 0 90 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 4075 from aliabs.peaks (1.53, 1.95, 29.51 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 123 - HB3 GLU 122 far 9 92 10 - 4.7-7.0 HB3 LEU 79 - HB3 GLU 122 far 0 83 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 4076 from aliabs.peaks (1.95, 1.95, 29.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 122 + HB3 GLU 122 OK 100 100 - 100 Peak 4077 from aliabs.peaks (2.09, 1.95, 29.51 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 49 - HB3 GLU 122 far 0 97 0 - 5.6-10.5 HB2 PRO 129 - HB3 GLU 122 far 0 99 0 - 5.7-10.8 HG2 PRO 118 - HB3 GLU 122 far 0 93 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 4078 from aliabs.peaks (2.01, 1.95, 29.51 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 124 - HB3 GLU 122 far 0 83 0 - 5.9-8.6 HB3 GLU 37 - HB3 GLU 122 far 0 97 0 - 8.1-19.9 QE MET 113 - HB3 GLU 122 far 0 98 0 - 8.7-12.7 HB2 GLU 37 - HB3 GLU 122 far 0 95 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 4081 from aliabs.peaks (4.01, 2.09, 34.87 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.3-4.2 4061=100, 4062/1.8=72...(16) HA LYS 123 + HG2 GLU 122 OK 30 87 35 99 3.1-6.5 2.9/7527=41, ~7528=28...(21) HB3 SER 127 - HG2 GLU 122 far 0 90 0 - 8.1-14.2 HA GLU 37 - HG2 GLU 122 far 0 93 0 - 8.6-21.7 HA MET 113 - HG2 GLU 122 far 0 93 0 - 9.0-13.2 Violated in 7 structures by 0.04 A. Peak 4082 from aliabs.peaks (1.53, 2.09, 34.87 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 123 + HG2 GLU 122 OK 32 92 35 98 4.5-8.0 3.9/7527=28, 3.7/9453=26...(34) HB3 LEU 79 - HG2 GLU 122 far 0 83 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 4083 from aliabs.peaks (1.95, 2.09, 34.87 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG2 GLU 122 poor 13 78 35 48 3.3-9.4 4090/1.8=8...(15) HB3 LEU 132 - HG2 GLU 122 far 0 93 0 - 6.7-13.8 HB2 LYS 34 - HG2 GLU 122 far 0 97 0 - 9.3-26.6 Violated in 0 structures by 0.00 A. Peak 4084 from aliabs.peaks (2.09, 2.09, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 122 + HG2 GLU 122 OK 100 100 - 100 Peak 4085 from aliabs.peaks (2.01, 2.09, 34.87 ppm; 2.82 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 122 + HG2 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 124 - HG2 GLU 122 far 0 83 0 - 6.4-8.7 QE MET 113 - HG2 GLU 122 far 0 98 0 - 7.0-14.2 HB2 GLU 37 - HG2 GLU 122 far 0 95 0 - 7.8-22.9 HB3 GLU 37 - HG2 GLU 122 far 0 97 0 - 7.8-22.7 HB3 LYS 34 - HG2 GLU 122 far 0 87 0 - 8.5-26.1 Violated in 0 structures by 0.00 A. Peak 4088 from aliabs.peaks (4.01, 2.01, 34.87 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HG3 GLU 122 OK 100 100 100 100 3.0-4.1 3.9=100 HA LYS 123 + HG3 GLU 122 OK 52 87 60 99 3.4-6.8 2.9/7528=41, 3.7/9457=32...(23) HA GLU 37 - HG3 GLU 122 far 0 93 0 - 7.6-20.4 HA MET 113 - HG3 GLU 122 far 0 93 0 - 7.9-11.8 HB3 SER 127 - HG3 GLU 122 far 0 90 0 - 9.1-14.3 Violated in 1 structures by 0.01 A. Peak 4089 from aliabs.peaks (1.53, 2.01, 34.87 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 123 + HG3 GLU 122 OK 59 92 65 98 3.2-8.0 3.9/7528=29, 3.0/9457=29...(33) HB3 LEU 79 - HG3 GLU 122 far 0 83 0 - 8.3-12.2 HG2 LYS 34 - HG3 GLU 122 far 0 78 0 - 9.2-27.5 Violated in 0 structures by 0.00 A. Peak 4090 from aliabs.peaks (1.95, 2.01, 34.87 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 122 + HG3 GLU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 118 - HG3 GLU 122 poor 15 78 35 54 2.4-9.8 4083/1.8=11...(15) HB3 LEU 132 - HG3 GLU 122 far 0 93 0 - 6.5-13.0 HB2 LYS 34 - HG3 GLU 122 far 0 97 0 - 8.2-25.4 Violated in 0 structures by 0.00 A. Peak 4091 from aliabs.peaks (2.09, 2.01, 34.87 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 122 + HG3 GLU 122 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HG3 GLU 122 poor 20 99 20 - 3.2-11.6 HG2 PRO 118 - HG3 GLU 122 far 0 93 0 - 5.0-9.9 HD2 ARG 49 - HG3 GLU 122 far 0 97 0 - 5.1-11.2 HB2 GLU 131 - HG3 GLU 122 far 0 99 0 - 9.3-17.5 HA ARG 35 - HG3 GLU 122 far 0 76 0 - 9.6-21.6 Violated in 0 structures by 0.00 A. Peak 4092 from aliabs.peaks (2.01, 2.01, 34.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + HG3 GLU 122 OK 100 100 - 100 Peak 4095 from aliabs.peaks (4.03, 4.03, 55.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 123 + HA LYS 123 OK 100 100 - 100 Peak 4096 from aliabs.peaks (1.51, 4.03, 55.70 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 122 + HA LYS 123 OK 45 92 50 98 4.2-5.7 4071/2.9=42, ~7526=30...(26) HG2 LYS 34 - HA LYS 123 far 0 99 0 - 6.5-24.5 Violated in 0 structures by 0.00 A. Peak 4097 from aliabs.peaks (1.45, 4.03, 55.70 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 7.3-10.0 HB3 LEU 66 - HA LYS 123 far 0 90 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 4098 from aliabs.peaks (0.34, 4.03, 55.70 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.7-3.8 3.7=100 QD2 LEU 42 - HA LYS 123 far 10 97 10 - 4.2-8.5 Violated in 0 structures by 0.00 A. Peak 4099 from aliabs.peaks (0.39, 4.03, 55.70 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HA LYS 123 OK 100 100 100 100 2.6-3.8 3.7=100 QD2 LEU 132 - HA LYS 123 far 0 89 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 4100 from aliabs.peaks (1.12, 4.03, 55.70 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HA LYS 123 OK 100 100 100 100 2.1-3.8 1.8/4101=74, 4152=72...(25) Violated in 4 structures by 0.02 A. Peak 4101 from aliabs.peaks (1.23, 4.03, 55.70 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 1.7-4.0 1.8/4100=72, 4163=71...(21) QD1 LEU 26 - HA LYS 123 far 0 60 0 - 7.6-14.2 Violated in 1 structures by 0.03 A. Peak 4102 from aliabs.peaks (2.35, 4.03, 55.70 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HA LYS 123 OK 100 100 100 100 1.9-4.9 3.0/4100=90, 3.0/4101=90...(25) Violated in 0 structures by 0.00 A. Peak 4103 from aliabs.peaks (2.64, 4.03, 55.70 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HA LYS 123 OK 100 100 100 100 1.8-5.1 3.0/4100=91, 3.0/4101=91...(23) Violated in 2 structures by 0.01 A. Peak 4105 from aliabs.peaks (4.16, 1.51, 31.59 ppm; 4.82 A): 3 out of 5 assignments used, quality = 0.87: * HA GLU 120 + HB2 LYS 123 OK 77 100 95 82 2.6-6.7 4013/1.8=38, 4.9/3988=18...(11) HA CYS 121 + HB2 LYS 123 OK 27 97 35 81 5.8-7.9 3.6/10325=41...(7) HA PHE 38 + HB2 LYS 123 OK 23 100 60 39 3.7-13.1 4117/1.8=16, 8930/3.0=6...(8) HA3 GLY 125 - HB2 LYS 123 far 0 97 0 - 6.9-8.5 HA LEU 126 - HB2 LYS 123 far 0 92 0 - 9.3-11.9 Violated in 2 structures by 0.04 A. Peak 4107 from aliabs.peaks (4.03, 1.51, 31.59 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 9 87 10 - 5.7-6.6 HA GLU 37 - HB2 LYS 123 far 0 100 0 - 7.8-16.7 HD2 PRO 33 - HB2 LYS 123 far 0 76 0 - 8.2-23.7 Violated in 0 structures by 0.00 A. Peak 4108 from aliabs.peaks (1.51, 1.51, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 123 + HB2 LYS 123 OK 100 100 - 100 Peak 4109 from aliabs.peaks (1.45, 1.51, 31.59 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 126 - HB2 LYS 123 far 0 96 0 - 6.5-10.9 HB3 LEU 66 - HB2 LYS 123 far 0 90 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 4110 from aliabs.peaks (0.34, 1.51, 31.59 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 42 + HB2 LYS 123 OK 72 97 80 92 2.2-6.8 8154/1.8=68, 4144/3.0=27...(12) Violated in 0 structures by 0.00 A. Peak 4111 from aliabs.peaks (0.39, 1.51, 31.59 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 132 - HB2 LYS 123 far 0 89 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 4112 from aliabs.peaks (1.12, 1.51, 31.59 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.4-4.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4113 from aliabs.peaks (1.23, 1.51, 31.59 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HB2 LYS 123 OK 100 100 100 100 2.5-3.8 3.7=100 QD1 LEU 26 - HB2 LYS 123 far 3 60 5 - 5.6-12.2 Violated in 0 structures by 0.00 A. Peak 4117 from aliabs.peaks (4.16, 1.45, 31.59 ppm; 5.63 A): 3 out of 6 assignments used, quality = 0.97: * HA GLU 120 + HB3 LYS 123 OK 91 100 100 91 3.1-5.4 4105/1.8=58, 4013=48...(10) HA PHE 38 + HB3 LYS 123 OK 47 100 85 55 3.5-12.5 4105/1.8=19...(9) HA CYS 121 + HB3 LYS 123 OK 37 97 45 85 6.4-7.9 9488/4.2=43, 4.9/4013=30...(8) HA3 GLY 125 - HB3 LYS 123 far 15 97 15 - 7.1-8.9 HB2 SER 44 - HB3 LYS 123 far 0 100 0 - 9.8-14.3 HA LEU 126 - HB3 LYS 123 far 0 92 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4119 from aliabs.peaks (4.03, 1.45, 31.59 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 122 + HB3 LYS 123 OK 43 87 50 100 5.7-6.6 ~10325=37, ~11034=35...(29) HA GLU 37 - HB3 LYS 123 far 0 100 0 - 7.6-16.4 HD2 PRO 33 - HB3 LYS 123 far 0 76 0 - 9.0-23.7 Violated in 0 structures by 0.00 A. Peak 4120 from aliabs.peaks (1.51, 1.45, 31.59 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 122 - HB3 LYS 123 far 14 92 15 - 4.5-7.1 HG2 LYS 34 - HB3 LYS 123 far 5 99 5 - 4.6-22.2 Violated in 0 structures by 0.00 A. Peak 4121 from aliabs.peaks (1.45, 1.45, 31.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 123 + HB3 LYS 123 OK 100 100 - 100 Peak 4122 from aliabs.peaks (0.34, 1.45, 31.59 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 42 + HB3 LYS 123 OK 78 97 85 95 2.3-7.7 8154=69, 4110/1.8=33...(12) Violated in 0 structures by 0.00 A. Peak 4123 from aliabs.peaks (0.39, 1.45, 31.59 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 132 - HB3 LYS 123 far 0 89 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 4124 from aliabs.peaks (1.12, 1.45, 31.59 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.6-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 4125 from aliabs.peaks (1.23, 1.45, 31.59 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.9-3.7 3.7=100 QD1 LEU 26 - HB3 LYS 123 far 9 60 15 - 5.8-12.7 Violated in 0 structures by 0.00 A. Peak 4130 from aliabs.peaks (4.03, 0.34, 22.91 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.7-3.8 3.7=100 HA GLU 122 + HG2 LYS 123 OK 22 87 25 100 5.6-7.1 3.6/4129=74, ~11034=44...(30) HA GLU 37 - HG2 LYS 123 far 5 100 5 - 5.7-15.2 Violated in 0 structures by 0.00 A. Peak 4131 from aliabs.peaks (1.51, 0.34, 22.91 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 122 + HG2 LYS 123 OK 51 92 55 100 4.4-6.8 4071/4129=47, ~11034=41...(44) HG2 LYS 34 - HG2 LYS 123 far 0 99 0 - 6.3-21.6 Violated in 0 structures by 0.00 A. Peak 4132 from aliabs.peaks (1.45, 0.34, 22.91 ppm; 5.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 66 - HG2 LYS 123 far 0 90 0 - 7.9-13.7 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 4133 from aliabs.peaks (0.34, 0.34, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HG2 LYS 123 OK 100 100 - 100 Peak 4134 from aliabs.peaks (0.39, 0.34, 22.91 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 132 - HG2 LYS 123 far 0 89 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 4135 from aliabs.peaks (1.12, 0.34, 22.91 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4136 from aliabs.peaks (1.23, 0.34, 22.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 QD1 LEU 26 - HG2 LYS 123 far 3 60 5 - 5.8-13.6 Violated in 0 structures by 0.00 A. Peak 4137 from aliabs.peaks (2.35, 0.34, 22.91 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.1-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4138 from aliabs.peaks (2.64, 0.34, 22.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.3-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4141 from aliabs.peaks (4.03, 0.39, 22.91 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.6-3.8 3.7=100 HA GLU 122 + HG3 LYS 123 OK 65 87 75 100 4.2-6.5 3.6/7533=69, 3.0/9452=49...(30) HA GLU 37 - HG3 LYS 123 far 0 100 0 - 6.6-15.7 Violated in 0 structures by 0.00 A. Peak 4142 from aliabs.peaks (1.51, 0.39, 22.91 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 87 92 95 100 3.0-6.3 4071/7533=48...(45) HG2 LYS 34 - HG3 LYS 123 far 0 99 0 - 7.4-22.2 Violated in 0 structures by 0.00 A. Peak 4143 from aliabs.peaks (1.45, 0.39, 22.91 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 66 - HG3 LYS 123 far 0 90 0 - 7.7-12.2 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 4144 from aliabs.peaks (0.34, 0.39, 22.91 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 42 + HG3 LYS 123 OK 50 97 65 80 2.5-6.6 8154/3.0=35, 4110/3.0=17...(15) Violated in 0 structures by 0.00 A. Peak 4145 from aliabs.peaks (0.39, 0.39, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 123 + HG3 LYS 123 OK 100 100 - 100 Peak 4146 from aliabs.peaks (1.12, 0.39, 22.91 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4147 from aliabs.peaks (1.23, 0.39, 22.91 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD1 LEU 26 - HG3 LYS 123 far 0 60 0 - 6.9-12.7 Violated in 0 structures by 0.00 A. Peak 4148 from aliabs.peaks (2.35, 0.39, 22.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.7-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4149 from aliabs.peaks (2.64, 0.39, 22.91 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 2.2-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 4152 from aliabs.peaks (4.03, 1.12, 27.29 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.1-3.8 4100=100, 4101/1.8=84...(26) HA GLU 122 + HD2 LYS 123 OK 47 87 55 99 3.7-7.7 3.6/4151=43, 3.9/9453=29...(30) HA GLU 37 - HD2 LYS 123 far 0 100 0 - 5.9-17.7 HD2 PRO 33 - HD2 LYS 123 far 0 76 0 - 8.9-25.9 Violated in 0 structures by 0.00 A. Peak 4153 from aliabs.peaks (1.51, 1.12, 27.29 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.4-4.2 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 60 92 65 100 1.7-7.4 3.0/9453=44...(41) HG2 LYS 34 - HD2 LYS 123 far 0 99 0 - 6.8-24.3 Violated in 0 structures by 0.00 A. Peak 4154 from aliabs.peaks (1.45, 1.12, 27.29 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.6-3.9 3.7=100 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 7.9-12.6 HB3 LEU 66 - HD2 LYS 123 far 0 90 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 4155 from aliabs.peaks (0.34, 1.12, 27.29 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 42 + HD2 LYS 123 OK 32 97 40 82 3.7-7.3 8154/3.7=42, 4144/2.9=24...(10) Violated in 0 structures by 0.00 A. Peak 4156 from aliabs.peaks (0.39, 1.12, 27.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 132 - HD2 LYS 123 far 0 89 0 - 7.7-13.0 Violated in 0 structures by 0.00 A. Peak 4157 from aliabs.peaks (1.12, 1.12, 27.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HD2 LYS 123 OK 100 100 - 100 Peak 4158 from aliabs.peaks (1.23, 1.12, 27.29 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 26 - HD2 LYS 123 far 0 60 0 - 5.8-13.2 Violated in 0 structures by 0.00 A. Peak 4159 from aliabs.peaks (2.35, 1.12, 27.29 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4160 from aliabs.peaks (2.64, 1.12, 27.29 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from aliabs.peaks (4.03, 1.23, 27.29 ppm; 3.54 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.7-4.0 4101=100, 4100/1.8=75...(22) HA GLU 122 + HD3 LYS 123 OK 43 87 50 98 3.8-7.2 3.6/7535=33, 4152/1.8=23...(30) HB THR 107 - HG12 ILE 101 far 14 96 15 - 4.4-7.7 HB3 SER 100 - HG12 ILE 101 far 4 80 5 - 3.9-7.9 HB2 SER 103 - HG12 ILE 101 far 0 80 0 - 5.0-9.5 HA VAL 63 - HG12 ILE 101 far 0 94 0 - 5.6-12.4 HA GLU 37 - HD3 LYS 123 far 0 100 0 - 6.6-17.7 HA LYS 24 - HG12 ILE 101 far 0 72 0 - 8.5-20.5 HA GLN 25 - HG12 ILE 101 far 0 60 0 - 8.7-18.4 HD2 PRO 33 - HD3 LYS 123 far 0 76 0 - 9.4-26.0 Violated in 1 structures by 0.02 A. Peak 4164 from aliabs.peaks (1.51, 1.23, 27.29 ppm; 3.09 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 123 + HD3 LYS 123 OK 99 100 100 99 2.5-3.8 3.7=58, 3.0/4101=43...(21) HG13 ILE 101 + HG12 ILE 101 OK 72 72 100 100 1.8-1.8 1.8=100 HB2 GLU 122 + HD3 LYS 123 OK 45 92 50 98 2.3-6.8 4071/7535=19, ~9453=16...(36) HG2 LYS 34 - HD3 LYS 123 far 0 99 0 - 7.0-24.1 HG3 PRO 57 - HG12 ILE 101 far 0 96 0 - 7.6-11.9 HG2 LYS 93 - HG12 ILE 101 far 0 62 0 - 8.3-18.1 Violated in 0 structures by 0.00 A. Peak 4165 from aliabs.peaks (1.45, 1.23, 27.29 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.9-3.7 3.7=100 HG2 LYS 24 - HG12 ILE 101 far 0 95 0 - 7.5-22.3 HG LEU 126 - HD3 LYS 123 far 0 96 0 - 8.5-13.2 HB3 LEU 66 - HD3 LYS 123 far 0 90 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 4166 from aliabs.peaks (0.34, 1.23, 27.29 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.4-3.0 2.9=100 QD2 LEU 42 - HD3 LYS 123 far 15 97 15 - 4.3-8.1 QD1 ILE 91 - HG12 ILE 101 far 0 96 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4167 from aliabs.peaks (0.39, 1.23, 27.29 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 132 - HD3 LYS 123 far 0 89 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 4168 from aliabs.peaks (1.12, 1.23, 27.29 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 105 - HG12 ILE 101 far 0 89 0 - 5.7-9.5 HG LEU 64 - HG12 ILE 101 far 0 52 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 4169 from aliabs.peaks (1.23, 1.23, 27.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HD3 LYS 123 OK 100 100 - 100 HG12 ILE 101 + HG12 ILE 101 OK 96 96 - 100 Peak 4170 from aliabs.peaks (2.35, 1.23, 27.29 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 98 + HG12 ILE 101 OK 96 96 100 100 1.4-5.2 9141/1.8=50, ~9175=37...(46) HG3 MET 11 - HG12 ILE 101 far 3 70 5 - 4.9-21.7 Violated in 0 structures by 0.00 A. Peak 4171 from aliabs.peaks (2.64, 1.23, 27.29 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4174 from aliabs.peaks (4.03, 2.35, 41.80 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.9-4.9 6.2=100 HA GLU 122 + HE2 LYS 123 OK 87 87 100 100 4.7-7.3 3.9/9468=96, 3.9/9469=94...(20) HA GLU 37 - HE2 LYS 123 lone 1 100 45 3 4.3-17.0 HD2 PRO 33 - HE2 LYS 123 far 0 76 0 - 9.6-26.1 Violated in 0 structures by 0.00 A. Peak 4175 from aliabs.peaks (1.51, 2.35, 41.80 ppm; 6.44 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 3.5-5.5 4.8=100 HB2 GLU 122 + HE2 LYS 123 OK 92 92 100 100 2.7-7.1 1.8/9468=99, 3.0/9468=98...(32) HG2 LYS 34 - HE2 LYS 123 far 15 99 15 - 5.8-24.1 Violated in 0 structures by 0.00 A. Peak 4176 from aliabs.peaks (1.45, 2.35, 41.80 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.9-5.4 4.8=100 HG2 LYS 48 - HE2 LYS 123 far 0 98 0 - 8.6-17.6 HG LEU 126 - HE2 LYS 123 far 0 96 0 - 9.6-13.9 HB3 LEU 66 - HE2 LYS 123 far 0 90 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 4177 from aliabs.peaks (0.34, 2.35, 41.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.1-3.8 3.8=100 QD2 LEU 42 + HE2 LYS 123 OK 86 97 90 98 3.8-8.7 8154/4.8=79...(10) Violated in 0 structures by 0.00 A. Peak 4178 from aliabs.peaks (0.39, 2.35, 41.80 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.7-3.8 3.8=100 QD2 LEU 132 - HE2 LYS 123 far 0 89 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 4179 from aliabs.peaks (1.12, 2.35, 41.80 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4180 from aliabs.peaks (1.23, 2.35, 41.80 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 26 - HE2 LYS 123 far 0 60 0 - 7.4-14.9 Violated in 0 structures by 0.00 A. Peak 4181 from aliabs.peaks (2.35, 2.35, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE2 LYS 123 OK 100 100 - 100 Peak 4182 from aliabs.peaks (2.64, 2.35, 41.80 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4185 from aliabs.peaks (4.03, 2.64, 41.80 ppm; 5.73 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-5.1 4103=100, 4100/3.0=99...(23) HA GLU 122 + HE3 LYS 123 OK 82 87 95 100 5.2-7.5 3.6/10334=77...(20) HA GLU 37 - HE3 LYS 123 poor 20 100 20 - 5.1-15.4 HD2 PRO 33 - HE3 LYS 123 far 0 76 0 - 10.0-24.4 Violated in 0 structures by 0.00 A. Peak 4186 from aliabs.peaks (1.51, 2.64, 41.80 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 3.5-5.3 4.8=100 HB2 GLU 122 + HE3 LYS 123 OK 87 92 95 100 2.9-7.8 ~9468=60, ~9468=60...(32) HG2 LYS 34 - HE3 LYS 123 far 10 99 10 - 6.1-22.3 Violated in 0 structures by 0.00 A. Peak 4187 from aliabs.peaks (1.45, 2.64, 41.80 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.0-5.2 4.8=100 HG2 LYS 48 - HE3 LYS 123 far 0 98 0 - 8.5-16.9 HB3 LEU 66 - HE3 LYS 123 far 0 90 0 - 9.4-13.6 HG LEU 126 - HE3 LYS 123 far 0 96 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 4188 from aliabs.peaks (0.34, 2.64, 41.80 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.7 3.8=100 QD2 LEU 42 + HE3 LYS 123 OK 54 97 65 85 3.8-7.7 8154/4.8=41...(9) Violated in 0 structures by 0.00 A. Peak 4189 from aliabs.peaks (0.39, 2.64, 41.80 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.2-3.9 3.8=100 QD2 LEU 132 - HE3 LYS 123 far 0 89 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 4190 from aliabs.peaks (1.12, 2.64, 41.80 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4191 from aliabs.peaks (1.23, 2.64, 41.80 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 26 - HE3 LYS 123 far 0 60 0 - 7.1-13.9 Violated in 0 structures by 0.00 A. Peak 4192 from aliabs.peaks (2.35, 2.64, 41.80 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 123 + HE3 LYS 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4193 from aliabs.peaks (2.64, 2.64, 41.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 123 + HE3 LYS 123 OK 100 100 - 100 Peak 4196 from aliabs.peaks (4.63, 4.63, 54.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 75 75 - 100 HA ASN 139 + HA ASN 139 OK 35 35 - 100 Peak 4197 from aliabs.peaks (1.81, 4.63, 54.27 ppm; 3.81 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 34 - HA ARG 124 far 14 97 15 - 4.2-25.2 HD2 LYS 34 - HA ARG 124 far 4 87 5 - 4.7-24.8 HB3 ARG 145 - HA ASN 139 far 4 35 10 - 4.4-15.1 HD3 LYS 86 - HA ASN 139 far 2 45 5 - 5.2-12.4 HB2 ARG 141 - HA ASN 139 far 0 44 0 - 5.9-7.0 HD3 LYS 86 - HA LEU 87 far 0 73 0 - 6.6-7.4 HB3 LEU 72 - HA LEU 87 far 0 79 0 - 7.5-11.7 HB3 ARG 145 - HA LEU 87 far 0 59 0 - 8.6-27.9 HG LEU 72 - HA LEU 87 far 0 43 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 4198 from aliabs.peaks (1.99, 4.63, 54.27 ppm; 3.89 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 142 + HA ASN 139 OK 30 46 70 93 3.3-6.5 10378=66, 1.8/10507=47...(5) HB2 GLU 90 - HA LEU 87 far 8 51 15 - 3.8-6.5 HB3 GLU 90 - HA LEU 87 far 0 73 0 - 5.5-7.3 HG3 GLU 122 - HA ARG 124 far 0 83 0 - 6.5-9.9 QE MET 113 - HA ASN 139 far 0 45 0 - 6.9-11.2 HB3 GLU 75 - HA ARG 124 far 0 92 0 - 7.1-13.0 QE MET 59 - HA LEU 87 far 0 68 0 - 8.2-12.7 QE MET 113 - HA ARG 124 far 0 97 0 - 8.9-14.5 HB3 GLU 75 - HA LEU 87 far 0 68 0 - 9.7-13.2 QE MET 113 - HA LEU 87 far 0 73 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 4199 from aliabs.peaks (1.65, 4.63, 54.27 ppm; 4.01 A): 1 out of 14 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 HG2 ARG 140 - HA ASN 139 poor 17 50 35 - 5.0-6.5 HB2 ARG 145 - HA ASN 139 poor 13 42 30 - 3.8-13.9 HG2 ARG 89 - HA LEU 87 poor 10 73 35 38 3.4-6.4 7034/11690=37, 8960/2776=1 HG3 ARG 141 - HA ASN 139 far 2 25 10 - 4.4-8.0 HG3 LYS 34 - HA ARG 124 far 0 68 0 - 6.3-24.3 HB VAL 71 - HA ARG 124 far 0 97 0 - 6.7-9.8 HD3 LYS 93 - HA LEU 87 far 0 74 0 - 7.0-13.8 HG13 ILE 136 - HA ASN 139 far 0 44 0 - 7.3-9.1 HB2 LYS 114 - HA ASN 139 far 0 49 0 - 8.1-17.7 HB2 ARG 145 - HA LEU 87 far 0 69 0 - 8.3-27.0 HB3 LEU 26 - HA ARG 124 far 0 99 0 - 8.8-19.7 HG LEU 97 - HA LEU 87 far 0 41 0 - 8.8-13.9 HB2 LEU 95 - HA LEU 87 far 0 73 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 4200 from aliabs.peaks (1.58, 4.63, 54.27 ppm; 3.78 A): 1 out of 18 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-4.2 3.8=94, 3.0/4202=65...(17) HG2 ARG 144 - HA ASN 139 poor 20 36 55 - 2.4-11.8 HD3 LYS 85 - HA LEU 87 far 11 75 15 - 3.4-8.1 HG3 ARG 145 - HA ASN 139 far 6 39 15 - 5.0-15.4 HG2 ARG 145 - HA ASN 139 far 4 39 10 - 4.8-14.6 HD2 LYS 85 - HA LEU 87 far 3 65 5 - 4.8-8.7 HG2 ARG 141 - HA ASN 139 far 0 31 0 - 5.6-8.0 HG3 ARG 109 - HA ASN 139 far 0 49 0 - 5.8-8.8 HG2 ARG 109 - HA ASN 139 far 0 34 0 - 6.3-9.4 HB2 LEU 126 - HA ARG 124 far 0 92 0 - 6.9-8.3 HG2 ARG 145 - HA LEU 87 far 0 65 0 - 7.2-29.1 HB2 LEU 79 - HA ARG 124 far 0 96 0 - 7.6-11.3 HG LEU 108 - HA LEU 87 far 0 51 0 - 7.7-10.6 HB2 LEU 97 - HA LEU 87 far 0 55 0 - 8.1-14.7 HG3 ARG 145 - HA LEU 87 far 0 65 0 - 8.2-28.8 HG3 ARG 109 - HA LEU 87 far 0 78 0 - 8.2-13.2 HB2 LEU 66 - HA ARG 124 far 0 100 0 - 8.3-14.4 HG2 ARG 109 - HA LEU 87 far 0 57 0 - 9.0-13.1 Violated in 1 structures by 0.02 A. Peak 4201 from aliabs.peaks (3.32, 4.63, 54.27 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 1.9-4.0 4241=100, 1.8/4202=78...(15) HB2 TRP 88 + HA LEU 87 OK 22 80 40 70 4.9-6.3 7016/3.6=51, ~11409=14...(9) HD3 ARG 109 - HA ASN 139 far 0 46 0 - 5.3-10.0 HB3 PHE 38 - HA ARG 124 far 0 63 0 - 6.5-16.3 HD3 ARG 109 - HA LEU 87 far 0 75 0 - 7.7-13.5 Violated in 13 structures by 0.15 A. Peak 4202 from aliabs.peaks (3.22, 4.63, 54.27 ppm; 3.35 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.8-4.1 4250=92, 1.8/4241=66...(16) HD3 ARG 89 - HA LEU 87 far 7 72 10 - 2.5-8.0 HD2 ARG 89 - HA LEU 87 far 2 47 5 - 2.6-8.3 HD2 ARG 141 - HA ASN 139 far 2 35 5 - 4.8-8.7 HD3 ARG 141 - HA ASN 139 far 0 40 0 - 6.2-8.8 HD3 ARG 140 - HA ASN 139 far 0 48 0 - 6.9-8.0 HA VAL 73 - HA LEU 87 far 0 55 0 - 7.2-8.5 HD2 ARG 140 - HA ASN 139 far 0 48 0 - 7.2-8.0 HA LEU 39 - HA ARG 124 far 0 76 0 - 9.6-14.0 HA VAL 73 - HA ARG 124 far 0 78 0 - 9.6-13.9 Violated in 13 structures by 0.21 A. Peak 4205 from aliabs.peaks (4.63, 1.81, 31.29 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HA PRO 129 - HB2 ARG 124 far 0 100 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 4206 from aliabs.peaks (1.81, 1.81, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 Peak 4207 from aliabs.peaks (1.99, 1.81, 31.29 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 75 - HB2 ARG 124 far 0 92 0 - 6.3-11.9 HG3 GLU 122 - HB2 ARG 124 far 0 83 0 - 6.7-9.6 QE MET 113 - HB2 ARG 124 far 0 97 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 4208 from aliabs.peaks (1.65, 1.81, 31.29 ppm; 2.61 A): 1 out of 6 assignments used, quality = 0.92: * HG2 ARG 124 + HB2 ARG 124 OK 92 100 100 92 2.2-2.8 3.0=68, 7553/7551=18...(16) HB VAL 71 - HB2 ARG 124 far 0 97 0 - 5.2-9.2 HG3 LYS 34 - HB2 ARG 124 far 0 68 0 - 6.7-25.0 HB3 LEU 26 - HB2 ARG 124 far 0 99 0 - 9.1-19.7 HB2 MET 68 - HB2 ARG 124 far 0 89 0 - 9.2-13.5 HB2 LEU 95 - HB2 ARG 124 far 0 97 0 - 9.3-16.9 Violated in 8 structures by 0.02 A. Peak 4209 from aliabs.peaks (1.58, 1.81, 31.29 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 126 + HB2 ARG 124 OK 23 92 25 100 4.3-7.4 3.1/9482=34, ~9495=30...(45) HB2 LEU 79 - HB2 ARG 124 far 0 96 0 - 5.2-9.2 HB2 LEU 66 - HB2 ARG 124 far 0 100 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 4210 from aliabs.peaks (3.32, 1.81, 31.29 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-4.1 3.8=100 HB3 PHE 38 - HB2 ARG 124 far 0 63 0 - 6.5-17.5 Violated in 0 structures by 0.00 A. Peak 4211 from aliabs.peaks (3.22, 1.81, 31.29 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-3.8 3.8=100 HA VAL 73 - HB2 ARG 124 far 0 78 0 - 8.0-12.1 HA LEU 39 - HB2 ARG 124 far 0 76 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 4214 from aliabs.peaks (4.63, 1.99, 31.29 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.6-3.0 3.0=100 HA PRO 129 - HB3 ARG 124 far 0 100 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 4215 from aliabs.peaks (1.81, 1.99, 31.29 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 34 - HB3 ARG 124 far 0 97 0 - 5.2-24.3 HD2 LYS 34 - HB3 ARG 124 far 0 87 0 - 6.1-23.8 HB3 LEU 72 - HB3 ARG 124 far 0 100 0 - 9.3-11.9 HB3 MET 68 - HB3 ARG 124 far 0 97 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4216 from aliabs.peaks (1.99, 1.99, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 4217 from aliabs.peaks (1.65, 1.99, 31.29 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HB VAL 71 - HB3 ARG 124 far 0 97 0 - 6.5-9.3 HG3 LYS 34 - HB3 ARG 124 far 0 68 0 - 7.3-23.6 HB3 LEU 26 - HB3 ARG 124 far 0 99 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 4218 from aliabs.peaks (1.58, 1.99, 31.29 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 126 + HB3 ARG 124 OK 37 92 40 100 5.0-6.9 3.1/9495=70...(47) HB2 LEU 79 - HB3 ARG 124 poor 19 96 35 58 5.3-8.4 2370/9495=22...(8) HB2 LEU 66 - HB3 ARG 124 far 0 100 0 - 7.3-13.4 Violated in 0 structures by 0.00 A. Peak 4219 from aliabs.peaks (3.32, 1.99, 31.29 ppm; 5.76 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HB3 ARG 124 OK 100 100 100 100 3.2-4.2 3.8=100 HB3 PHE 38 - HB3 ARG 124 far 0 63 0 - 7.3-15.9 Violated in 0 structures by 0.00 A. Peak 4220 from aliabs.peaks (3.22, 1.99, 31.29 ppm; 6.39 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-4.1 3.8=100 HA VAL 73 - HB3 ARG 124 far 0 78 0 - 8.9-11.5 HB3 TYR 117 - HB3 ARG 124 far 0 99 0 - 8.9-12.4 HA LEU 39 - HB3 ARG 124 far 0 76 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 4223 from aliabs.peaks (4.63, 1.65, 26.40 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HG2 ARG 124 OK 100 100 100 100 3.5-3.9 3.8=100 HA PRO 129 - HG2 ARG 124 far 5 100 5 - 6.8-12.5 Violated in 0 structures by 0.00 A. Peak 4224 from aliabs.peaks (1.81, 1.65, 26.40 ppm; 4.30 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 LYS 34 - HG2 ARG 124 far 10 97 10 - 4.8-23.5 HD2 LYS 34 - HG2 ARG 124 far 0 87 0 - 6.2-23.3 HB3 LEU 72 - HG2 ARG 124 far 0 100 0 - 7.6-11.6 HB VAL 80 - HG2 ARG 124 far 0 89 0 - 8.6-13.4 HB3 MET 68 - HG2 ARG 124 far 0 97 0 - 8.6-12.4 HG LEU 72 - HG2 ARG 124 far 0 63 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 4225 from aliabs.peaks (1.99, 1.65, 26.40 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 9 92 10 - 4.1-11.9 QE MET 113 - HG2 ARG 124 far 5 97 5 - 6.0-13.1 HG3 GLU 122 - HG2 ARG 124 far 0 83 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 4226 from aliabs.peaks (1.65, 1.65, 26.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + HG2 ARG 124 OK 100 100 - 100 Peak 4227 from aliabs.peaks (1.58, 1.65, 26.40 ppm; 2.70 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 126 - HG2 ARG 124 far 0 92 0 - 4.3-7.0 HB2 LEU 79 - HG2 ARG 124 far 0 96 0 - 5.3-8.9 HB2 LEU 66 - HG2 ARG 124 far 0 100 0 - 5.6-13.4 Violated in 0 structures by 0.00 A. Peak 4228 from aliabs.peaks (3.32, 1.65, 26.40 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 63 0 - 6.8-15.6 Violated in 0 structures by 0.00 A. Peak 4229 from aliabs.peaks (3.22, 1.65, 26.40 ppm; 5.32 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.7 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 78 0 - 7.2-10.1 HA LEU 39 - HG2 ARG 124 far 0 76 0 - 8.6-14.7 HB3 TYR 117 - HG2 ARG 124 far 0 99 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 4232 from aliabs.peaks (4.63, 1.58, 26.40 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-4.2 3.8=100 HA ASN 139 - HG3 ARG 109 far 8 51 15 - 5.8-8.8 HA PRO 129 - HG3 ARG 124 far 5 100 5 - 5.4-13.3 HA LEU 87 - HG3 ARG 109 far 0 66 0 - 8.2-13.2 HA ASP 32 - HG3 ARG 124 far 0 90 0 - 9.5-22.0 Violated in 0 structures by 0.00 A. Peak 4233 from aliabs.peaks (1.81, 1.58, 26.40 ppm; 3.69 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 34 - HG3 ARG 124 far 10 97 10 - 3.4-23.3 HB3 ARG 145 - HG3 ARG 109 far 8 51 15 - 3.4-17.8 HD3 LYS 86 - HG3 ARG 109 far 6 64 10 - 3.7-9.5 HD2 LYS 34 - HG3 ARG 124 far 4 87 5 - 4.8-23.0 HG2 PRO 57 - HG3 ARG 109 far 0 63 0 - 8.3-11.5 HB VAL 80 - HG3 ARG 124 far 0 89 0 - 8.7-14.5 HB3 MET 68 - HG3 ARG 124 far 0 97 0 - 8.9-12.9 HB3 LEU 72 - HG3 ARG 124 far 0 100 0 - 9.1-12.6 HB VAL 80 - HG3 ARG 109 far 0 56 0 - 9.5-12.6 HG LEU 72 - HG3 ARG 124 far 0 63 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 4234 from aliabs.peaks (1.99, 1.58, 26.40 ppm; 4.25 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 113 + HG3 ARG 109 OK 24 64 45 84 2.8-7.9 9338/3.0=50, 9336/1.8=24...(7) HB3 GLU 75 - HG3 ARG 124 far 9 92 10 - 5.1-12.9 HB2 GLN 111 - HG3 ARG 109 far 0 70 0 - 6.2-9.3 QE MET 59 - HG3 ARG 109 far 0 59 0 - 6.6-10.0 HG3 GLU 122 - HG3 ARG 124 far 0 83 0 - 6.6-10.6 QE MET 113 - HG3 ARG 124 far 0 97 0 - 7.1-14.0 QE MET 11 - HG3 ARG 109 far 0 70 0 - 8.1-21.1 HB2 GLU 142 - HG3 ARG 109 far 0 65 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 4235 from aliabs.peaks (1.65, 1.58, 26.40 ppm; 3.04 A): 1 out of 13 assignments used, quality = 1.00: * HG2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HG3 ARG 109 poor 19 63 30 - 2.1-7.7 HB2 ARG 145 - HG3 ARG 109 far 3 60 5 - 4.1-17.1 HG2 ARG 140 - HG3 ARG 109 far 0 70 0 - 4.7-9.3 HG3 LYS 34 - HG3 ARG 124 far 0 68 0 - 5.4-22.5 HB VAL 71 - HG3 ARG 124 far 0 97 0 - 5.8-9.8 HB2 LYS 114 - HG3 ARG 109 far 0 69 0 - 6.4-11.6 HB2 LEU 95 - HG3 ARG 109 far 0 64 0 - 6.5-15.8 HB3 LEU 26 - HG3 ARG 124 far 0 99 0 - 7.4-19.0 HG LEU 97 - HG3 ARG 109 far 0 35 0 - 8.3-15.0 HB2 MET 68 - HG3 ARG 124 far 0 89 0 - 9.1-13.1 HB2 PRO 57 - HG3 ARG 109 far 0 70 0 - 9.2-13.5 HG2 ARG 89 - HG3 ARG 109 far 0 64 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 4236 from aliabs.peaks (1.58, 1.58, 26.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 124 + HG3 ARG 124 OK 100 100 - 100 HG3 ARG 109 + HG3 ARG 109 OK 69 69 - 100 Peak 4237 from aliabs.peaks (3.32, 1.58, 26.40 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 66 66 100 100 2.2-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 11 70 15 - 4.1-9.5 HB3 PHE 38 - HG3 ARG 124 far 0 63 0 - 5.7-14.9 Violated in 0 structures by 0.00 A. Peak 4238 from aliabs.peaks (3.22, 1.58, 26.40 ppm; 3.78 A): 1 out of 9 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 10 68 15 - 3.9-10.0 HD3 ARG 140 - HG3 ARG 109 far 3 68 5 - 4.4-11.3 HA LEU 39 - HG3 ARG 124 far 0 76 0 - 7.8-15.5 HD2 ARG 89 - HG3 ARG 109 far 0 40 0 - 8.2-16.1 HB3 TYR 117 - HG3 ARG 109 far 0 68 0 - 8.5-12.9 HA VAL 73 - HG3 ARG 109 far 0 48 0 - 8.5-12.1 HA VAL 73 - HG3 ARG 124 far 0 78 0 - 8.7-11.7 HD3 ARG 89 - HG3 ARG 109 far 0 63 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 4241 from aliabs.peaks (4.63, 3.32, 40.91 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.9-4.0 4201=79, 4202/1.8=77...(15) HA PRO 129 - HD2 ARG 124 far 0 100 0 - 6.5-14.8 HA ASP 32 - HD2 ARG 124 far 0 90 0 - 8.6-23.0 Violated in 14 structures by 0.22 A. Peak 4242 from aliabs.peaks (1.81, 3.32, 40.91 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-4.1 3.8=100 HD3 LYS 34 - HD2 ARG 124 far 14 97 15 - 2.8-24.7 HD2 LYS 34 - HD2 ARG 124 far 9 87 10 - 4.0-24.6 HB3 LEU 72 - HD2 ARG 124 far 0 100 0 - 6.8-14.1 HG LEU 72 - HD2 ARG 124 far 0 63 0 - 7.3-14.8 HB3 MET 68 - HD2 ARG 124 far 0 97 0 - 7.5-13.9 Violated in 0 structures by 0.00 A. Peak 4243 from aliabs.peaks (1.99, 3.32, 40.91 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 3.2-4.2 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 9 92 10 - 3.9-13.6 HG3 GLU 122 - HD2 ARG 124 far 4 83 5 - 5.8-12.5 QE MET 113 - HD2 ARG 124 far 0 97 0 - 7.7-14.7 Violated in 0 structures by 0.00 A. Peak 4244 from aliabs.peaks (1.65, 3.32, 40.91 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 71 + HD2 ARG 124 OK 21 97 40 53 3.6-10.5 4253/1.8=17, ~2094=9...(11) HG3 LYS 34 - HD2 ARG 124 far 3 68 5 - 5.2-23.9 HB3 LEU 26 - HD2 ARG 124 far 0 99 0 - 7.0-19.3 HB2 MET 68 - HD2 ARG 124 far 0 89 0 - 7.6-14.0 HB2 LEU 95 - HD2 ARG 124 far 0 97 0 - 8.7-16.4 Violated in 0 structures by 0.00 A. Peak 4245 from aliabs.peaks (1.58, 3.32, 40.91 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 124 far 0 96 0 - 6.2-11.3 HB2 LEU 66 - HD2 ARG 124 far 0 100 0 - 6.3-14.6 HB2 LEU 126 - HD2 ARG 124 far 0 92 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 4246 from aliabs.peaks (3.32, 3.32, 40.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD2 ARG 124 OK 100 100 - 100 Peak 4247 from aliabs.peaks (3.22, 3.32, 40.91 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 73 - HD2 ARG 124 far 0 78 0 - 7.3-12.5 HA LEU 39 - HD2 ARG 124 far 0 76 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 4250 from aliabs.peaks (4.63, 3.22, 40.91 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.8-4.1 4202=100, 4241/1.8=69...(17) HA PRO 129 - HD3 ARG 124 far 0 100 0 - 7.9-14.0 HA ASP 32 - HD3 ARG 124 far 0 90 0 - 8.9-24.4 Violated in 11 structures by 0.16 A. Peak 4251 from aliabs.peaks (1.81, 3.22, 40.91 ppm; 4.27 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-3.8 3.8=100 HD3 LYS 34 - HD3 ARG 124 far 10 97 10 - 3.6-26.0 HD2 LYS 34 - HD3 ARG 124 far 4 87 5 - 4.3-25.7 HB3 MET 68 - HD3 ARG 124 far 0 97 0 - 7.2-14.1 HB3 LEU 72 - HD3 ARG 124 far 0 100 0 - 7.3-13.0 HG LEU 72 - HD3 ARG 124 far 0 63 0 - 8.0-13.7 HB2 LYS 24 - HD3 ARG 124 far 0 100 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 4252 from aliabs.peaks (1.99, 3.22, 40.91 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.2-4.1 3.8=100 HB3 GLU 75 - HD3 ARG 124 far 14 92 15 - 5.3-12.3 HG3 GLU 122 - HD3 ARG 124 far 0 83 0 - 7.0-12.0 QE MET 113 - HD3 ARG 124 far 0 97 0 - 7.3-14.5 Violated in 0 structures by 0.00 A. Peak 4253 from aliabs.peaks (1.65, 3.22, 40.91 ppm; 3.78 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-2.7 3.0=100 HB VAL 71 + HD3 ARG 124 OK 26 97 50 54 4.0-9.4 4244/1.8=15, ~2094=10...(11) HG3 LYS 34 - HD3 ARG 124 far 0 68 0 - 5.9-25.2 HB2 MET 68 - HD3 ARG 124 far 0 89 0 - 7.1-13.9 HB3 LEU 26 - HD3 ARG 124 far 0 99 0 - 8.4-20.4 HB2 LEU 95 - HD3 ARG 124 far 0 97 0 - 8.5-16.1 Violated in 0 structures by 0.00 A. Peak 4254 from aliabs.peaks (1.58, 3.22, 40.91 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 5 92 5 - 5.0-7.9 HB2 LEU 79 - HD3 ARG 124 far 0 96 0 - 5.3-10.0 HB2 LEU 66 - HD3 ARG 124 far 0 100 0 - 6.6-15.3 Violated in 0 structures by 0.00 A. Peak 4255 from aliabs.peaks (3.32, 3.22, 40.91 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 38 - HD3 ARG 124 far 0 63 0 - 7.7-17.8 Violated in 0 structures by 0.00 A. Peak 4256 from aliabs.peaks (3.22, 3.22, 40.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 124 + HD3 ARG 124 OK 100 100 - 100 Peak 4259 from aliabs.peaks (3.77, 3.77, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 Peak 4260 from aliabs.peaks (4.15, 3.77, 47.69 ppm; 3.27 A): 3 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + HA2 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 121 + HA2 GLY 125 OK 46 81 95 61 1.6-5.4 10317=28, 10313/3.6=18...(7) HA LEU 126 + HA2 GLY 125 OK 37 100 90 41 4.4-5.1 ~7569=16, ~7571=10...(6) HA GLU 120 - HA2 GLY 125 far 5 97 5 - 4.7-7.5 Violated in 0 structures by 0.00 A. Peak 4263 from aliabs.peaks (3.77, 4.15, 47.69 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 125 + HA3 GLY 125 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4264 from aliabs.peaks (4.15, 4.15, 47.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 Peak 4267 from aliabs.peaks (4.15, 4.15, 56.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 Peak 4268 from aliabs.peaks (1.57, 4.15, 56.34 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 124 - HA LEU 126 poor 18 92 20 - 4.3-8.1 HB2 LEU 79 - HA LEU 126 far 3 65 5 - 4.8-9.4 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 5.5-9.3 HD2 LYS 76 - HA LEU 126 far 0 73 0 - 6.9-14.0 Violated in 0 structures by 0.00 A. Peak 4269 from aliabs.peaks (1.86, 4.15, 56.34 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HA LEU 126 far 0 100 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 4270 from aliabs.peaks (1.46, 4.15, 56.34 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 3.1-4.3 4.3=78, 2.1/4271=70...(20) HB2 LYS 76 - HA LEU 126 far 0 95 0 - 9.0-12.6 HB3 LYS 123 - HA LEU 126 far 0 96 0 - 9.8-11.6 Violated in 5 structures by 0.02 A. Peak 4271 from aliabs.peaks (0.65, 4.15, 56.34 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 3.3-4.1 4.0=95, 2.1/4270=69...(24) QD2 LEU 79 - HA LEU 126 far 0 97 0 - 6.1-9.5 Violated in 11 structures by 0.05 A. Peak 4272 from aliabs.peaks (0.81, 4.15, 56.34 ppm; 2.97 A): 2 out of 5 assignments used, quality = 0.98: * QD2 LEU 126 + HA LEU 126 OK 97 100 100 97 1.9-3.2 3.9=45, 2.1/4271=40...(21) QG2 THR 74 + HA LEU 126 OK 42 99 55 77 1.8-6.6 4309/3.0=20...(14) QD1 LEU 79 - HA LEU 126 far 0 99 0 - 6.9-10.1 QG1 VAL 80 - HA LEU 126 far 0 100 0 - 8.0-11.0 QD2 LEU 72 - HA LEU 126 far 0 90 0 - 9.4-13.5 Violated in 3 structures by 0.02 A. Peak 4275 from aliabs.peaks (4.15, 1.57, 41.41 ppm; 4.39 A): 3 out of 11 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 125 + HB2 LEU 126 OK 38 100 40 95 5.5-6.4 3.6/7575=40...(13) HA CYS 121 + HB2 LEU 126 OK 29 68 75 58 3.7-7.3 10313/4.0=25, ~9450=11...(8) HA GLU 120 - HB3 LEU 79 poor 10 40 25 - 4.8-8.5 HA GLU 120 - HB2 LEU 126 far 5 92 5 - 5.5-8.3 HA CYS 121 - HB3 LEU 79 far 4 26 15 - 3.8-9.5 HA LEU 126 - HB3 LEU 79 far 2 48 5 - 5.5-9.3 HA LYS 76 - HB2 LEU 126 far 0 99 0 - 7.6-11.6 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 7.7-11.3 HA GLU 131 - HB3 LEU 79 far 0 47 0 - 7.9-11.2 HA LYS 76 - HB3 LEU 79 far 0 46 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 4276 from aliabs.peaks (1.57, 1.57, 41.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 79 + HB3 LEU 79 OK 35 35 - 100 Peak 4277 from aliabs.peaks (1.86, 1.57, 41.41 ppm; 4.46 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 126 + HB3 LEU 79 OK 33 48 70 100 4.1-7.7 ~2368=24, ~2368=24...(59) HG LEU 69 - HB3 LEU 79 far 0 48 0 - 6.0-11.5 HB3 LYS 76 - HB2 LEU 126 far 0 100 0 - 7.3-12.3 HB3 LYS 76 - HB3 LEU 79 far 0 48 0 - 8.0-11.5 HG LEU 69 - HB2 LEU 126 far 0 100 0 - 9.8-13.9 HB3 LYS 85 - HB3 LEU 79 far 0 47 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4278 from aliabs.peaks (1.46, 1.57, 41.41 ppm; 3.79 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 126 + HB3 LEU 79 OK 33 48 70 99 3.2-7.2 4292=22, 4295/3.1=21...(55) QB ALA 134 - HB3 LEU 79 far 0 33 0 - 8.0-10.4 HB2 LYS 76 - HB2 LEU 126 far 0 95 0 - 8.4-11.6 HG12 ILE 91 - HB3 LEU 79 far 0 29 0 - 8.4-11.8 HB3 LYS 123 - HB2 LEU 126 far 0 96 0 - 9.0-11.7 HB2 LYS 76 - HB3 LEU 79 far 0 41 0 - 9.3-10.8 HB3 LEU 66 - HB3 LEU 79 far 0 47 0 - 9.3-14.6 HB3 LYS 123 - HB3 LEU 79 far 0 42 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 4279 from aliabs.peaks (0.65, 1.57, 41.41 ppm; 4.57 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.1-3.1 3.1=100 QD2 LEU 79 + HB2 LEU 126 OK 66 97 70 98 4.0-8.6 4295/3.0=30, 2392=24...(40) QD1 LEU 126 + HB3 LEU 79 OK 45 48 95 100 1.6-6.2 10350/3.6=58...(52) QD2 LEU 79 + HB3 LEU 79 OK 43 43 100 100 1.9-3.2 3.1=100 HB3 LEU 116 - HB3 LEU 79 far 0 28 0 - 6.1-10.1 QD2 LEU 64 - HB3 LEU 79 far 0 46 0 - 8.1-12.6 HB3 LEU 116 - HB2 LEU 126 far 0 71 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 4280 from aliabs.peaks (0.81, 1.57, 41.41 ppm; 4.18 A): 7 out of 15 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.5-3.2 3.1=100 QG2 THR 74 + HB2 LEU 126 OK 99 99 100 100 2.7-5.1 4309/1.8=43, 4311/3.1=40...(40) QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 2.2-3.2 3.1=100 QD1 LEU 79 + HB2 LEU 126 OK 38 99 40 95 4.5-8.8 2.1/2392=19, 3.1/2368=18...(34) QG1 VAL 80 + HB3 LEU 79 OK 37 48 80 98 4.9-6.6 2419/4.1=47, 8760/3.0=34...(30) QD2 LEU 126 + HB3 LEU 79 OK 31 48 65 99 4.1-8.0 ~2370=22, 2.1/4300=20...(54) QG2 THR 74 + HB3 LEU 79 OK 22 46 60 80 2.6-7.0 6851/3.6=21, 2361/3.0=17...(21) QD1 LEU 95 - HB3 LEU 79 far 0 30 0 - 6.2-13.6 QG1 VAL 80 - HB2 LEU 126 far 0 100 0 - 6.3-10.3 QD2 LEU 95 - HB3 LEU 79 far 0 44 0 - 6.7-13.3 QD2 LEU 72 - HB3 LEU 79 far 0 38 0 - 7.5-11.8 QD2 LEU 72 - HB2 LEU 126 far 0 90 0 - 9.0-11.8 QD1 LEU 95 - HB2 LEU 126 far 0 76 0 - 9.2-15.3 QD2 LEU 95 - HB2 LEU 126 far 0 97 0 - 9.6-14.9 HG LEU 42 - HB3 LEU 79 far 0 35 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4283 from aliabs.peaks (4.15, 1.86, 41.41 ppm; 4.91 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 125 + HB3 LEU 126 OK 98 100 100 99 5.4-6.4 3.6/7576=74...(14) HA CYS 121 + HB3 LEU 126 OK 35 68 80 64 4.6-7.7 10313/4.0=31...(8) HA GLU 120 - HB3 LEU 126 poor 18 92 20 - 5.9-8.2 HA LYS 76 - HB3 LEU 126 far 0 99 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 4284 from aliabs.peaks (1.57, 1.86, 41.41 ppm; 4.18 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 79 + HB3 LEU 126 OK 55 85 65 100 4.1-7.7 ~2368=22, ~2368=21...(58) HG3 ARG 124 + HB3 LEU 126 OK 46 92 50 100 4.1-7.6 10676/3.1=55, ~10257=43...(52) HB2 LEU 79 + HB3 LEU 126 OK 45 65 70 99 3.3-7.4 1.8/4277=17, 2368/1.8=16...(53) HD2 LYS 76 - HB3 LEU 126 far 4 73 5 - 5.3-11.8 HD2 LYS 85 - HB3 LEU 126 far 0 100 0 - 8.8-12.4 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 4285 from aliabs.peaks (1.86, 1.86, 41.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 Peak 4286 from aliabs.peaks (1.46, 1.86, 41.41 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 95 0 - 7.8-10.5 HB3 LYS 123 - HB3 LEU 126 far 0 96 0 - 9.4-11.2 HG12 ILE 91 - HB3 LEU 126 far 0 73 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 4287 from aliabs.peaks (0.65, 1.86, 41.41 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.1-2.9 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 10 97 10 - 4.6-8.1 HB3 LEU 116 - HB3 LEU 126 far 0 71 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 4288 from aliabs.peaks (0.81, 1.86, 41.41 ppm; 3.82 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 THR 74 + HB3 LEU 126 OK 94 99 95 100 1.6-5.4 4309=45, 4311/3.1=36...(39) QD1 LEU 79 - HB3 LEU 126 far 0 99 0 - 5.6-8.7 QG1 VAL 80 - HB3 LEU 126 far 0 100 0 - 7.6-10.1 QD2 LEU 72 - HB3 LEU 126 far 0 90 0 - 8.2-12.0 QD1 LEU 95 - HB3 LEU 126 far 0 76 0 - 8.9-15.4 QD2 LEU 95 - HB3 LEU 126 far 0 97 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 4291 from aliabs.peaks (4.15, 1.46, 27.00 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 3.1-4.3 4.3=100 HA3 GLY 125 + HG LEU 126 OK 88 100 90 98 4.3-6.7 3.6/7577=73, 3.0/9489=46...(14) HA GLU 120 + HG LEU 126 OK 69 92 95 79 3.3-6.5 4299/2.1=29, 4013=28...(11) HA CYS 121 + HG LEU 126 OK 50 68 100 73 1.7-6.1 10313/7577=29...(10) HA LYS 76 - HG LEU 126 far 0 99 0 - 9.3-12.2 HA GLU 131 - HG LEU 126 far 0 100 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 4292 from aliabs.peaks (1.57, 1.46, 27.00 ppm; 3.68 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 79 + HG LEU 126 OK 54 85 65 98 3.2-7.2 4278=23, 3.1/4295=19...(54) HB2 LEU 79 + HG LEU 126 OK 51 65 80 97 2.2-6.8 3.1/4295=19, 1.8/4278=18...(52) HG3 ARG 124 + HG LEU 126 OK 46 92 50 100 3.5-6.7 10676/2.1=53...(49) HD2 LYS 76 - HG LEU 126 far 0 73 0 - 6.6-12.7 HB2 LEU 66 - HG LEU 126 far 0 95 0 - 9.3-15.3 HD2 LYS 85 - HG LEU 126 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 4293 from aliabs.peaks (1.86, 1.46, 27.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 76 - HG LEU 126 far 0 100 0 - 8.5-12.9 HG LEU 69 - HG LEU 126 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 4294 from aliabs.peaks (1.46, 1.46, 27.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 Peak 4295 from aliabs.peaks (0.65, 1.46, 27.00 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 79 + HG LEU 126 OK 71 97 75 98 3.3-7.3 ~2386=20, 2392/3.0=19...(45) HB3 LEU 116 - HG LEU 126 far 0 71 0 - 6.6-11.4 Violated in 0 structures by 0.00 A. Peak 4296 from aliabs.peaks (0.81, 1.46, 27.00 ppm; 3.88 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 74 + HG LEU 126 OK 99 99 100 100 1.8-4.2 4311/2.1=44, ~9492=44...(40) QD1 LEU 79 - HG LEU 126 poor 20 99 20 - 4.9-7.8 QG1 VAL 80 - HG LEU 126 far 0 100 0 - 6.4-10.5 QD2 LEU 72 - HG LEU 126 far 0 90 0 - 8.2-12.0 QD1 LEU 95 - HG LEU 126 far 0 76 0 - 8.9-14.5 QD2 LEU 95 - HG LEU 126 far 0 97 0 - 9.1-13.6 HG LEU 42 - HG LEU 126 far 0 85 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 4299 from aliabs.peaks (4.15, 0.65, 24.26 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 3.3-4.1 4271=66, 4272/2.1=53...(24) HA GLU 120 + QD1 LEU 126 OK 51 92 85 65 3.5-5.6 3.8/9494=20, 3.8/9494=18...(13) HA CYS 121 - QD1 LEU 126 poor 13 68 40 49 2.5-6.9 10313/7578=15...(11) HA3 GLY 125 - QD1 LEU 126 far 5 100 5 - 3.7-6.1 HA LYS 76 - QD1 LEU 126 far 0 99 0 - 5.8-8.6 HA GLU 131 - QD1 LEU 126 far 0 100 0 - 8.9-12.9 HA PHE 38 - QD1 LEU 126 far 0 83 0 - 9.6-15.1 Violated in 16 structures by 0.22 A. Peak 4300 from aliabs.peaks (1.57, 0.65, 24.26 ppm; 3.13 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-3.1 3.1=100 HG3 ARG 124 + QD1 LEU 126 OK 73 92 80 100 2.5-5.0 1.8/10257=51, 10676=42...(38) HB3 LEU 79 + QD1 LEU 126 OK 63 85 80 93 1.6-6.2 3.6/10350=25...(39) HB2 LEU 79 + QD1 LEU 126 OK 51 65 85 92 1.6-5.6 3.6/10350=25...(42) HD2 LYS 76 - QD1 LEU 126 far 0 73 0 - 4.7-8.8 HB2 LEU 66 - QD1 LEU 126 far 0 95 0 - 7.0-12.3 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 7.6-10.9 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 7.7-11.3 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 8.9-14.6 HG3 ARG 109 - QD1 LEU 126 far 0 97 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 4301 from aliabs.peaks (1.86, 0.65, 24.26 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.9 3.1=100 HG LEU 69 - QD1 LEU 126 far 0 100 0 - 5.8-10.7 HB3 LYS 76 - QD1 LEU 126 far 0 100 0 - 6.1-8.8 HB3 LYS 85 - QD1 LEU 126 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 4302 from aliabs.peaks (1.46, 0.65, 24.26 ppm; 3.11 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 6.6-8.6 HB2 LYS 76 - QD1 LEU 126 far 0 95 0 - 7.0-8.5 HG12 ILE 91 - QD1 LEU 126 far 0 73 0 - 7.6-9.7 HB3 LEU 66 - QD1 LEU 126 far 0 100 0 - 7.8-13.1 HG2 LYS 24 - QD1 LEU 126 far 0 85 0 - 8.3-20.1 QB ALA 134 - QD1 LEU 126 far 0 81 0 - 8.6-12.4 HD3 LYS 114 - QD1 LEU 126 far 0 60 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 4303 from aliabs.peaks (0.65, 0.65, 24.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 4304 from aliabs.peaks (0.81, 0.65, 24.26 ppm; 2.50 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 97 99 100 98 1.6-3.3 4311=46, 2.1/9492=29...(39) QD1 LEU 79 + QD1 LEU 126 OK 42 99 60 70 3.4-6.5 2402=15, 4.2/10350=13...(23) QD2 LEU 72 - QD1 LEU 126 far 0 90 0 - 5.6-8.5 QG1 VAL 80 - QD1 LEU 126 far 0 100 0 - 5.9-8.9 QD1 LEU 95 - QD1 LEU 126 far 0 76 0 - 6.0-11.3 QD2 LEU 95 - QD1 LEU 126 far 0 97 0 - 6.0-10.4 HG LEU 42 - QD1 LEU 126 far 0 85 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 4307 from aliabs.peaks (4.15, 0.81, 22.01 ppm; 2.62 A): 5 out of 23 assignments used, quality = 0.99: * HA LEU 126 + QD2 LEU 126 OK 93 100 100 93 1.9-3.2 4272=48, 4271/2.1=29...(19) HA GLU 131 + QG1 VAL 80 OK 48 95 55 92 3.6-4.6 3.0/8759=25, 3.0/9557=18...(24) HA3 GLY 125 + QD2 LEU 126 OK 44 100 90 49 2.7-5.1 3.6/7579=12, 10337/5.0=9...(11) HA LEU 126 + QG2 THR 74 OK 30 88 50 68 1.8-6.6 4272=21, 3.0/4309=15...(11) HA GLU 120 + QD2 LEU 126 OK 21 92 55 41 2.9-5.8 4299/2.1=12, 3.8/9989=6...(12) HA CYS 121 - QD2 LEU 126 poor 15 68 70 31 1.8-4.8 10313/4.8=6, 8618=5...(11) HA GLU 120 - QG2 THR 74 far 11 76 15 - 2.5-7.6 HA3 GLY 125 - QG2 THR 74 far 4 86 5 - 3.6-7.4 HA CYS 121 - QG2 THR 74 far 3 53 5 - 4.1-7.1 HA LYS 76 - QD2 LEU 72 far 0 64 0 - 6.3-9.1 HA LYS 76 - QG2 THR 74 far 0 85 0 - 6.6-7.8 HA LYS 76 - QD2 LEU 126 far 0 99 0 - 6.7-9.7 HA CYS 121 - QG1 VAL 80 far 0 62 0 - 7.6-12.1 HA GLU 131 - QD2 LEU 126 far 0 100 0 - 8.0-12.7 HA LEU 126 - QG1 VAL 80 far 0 96 0 - 8.0-11.0 HA GLU 131 - QG2 THR 74 far 0 86 0 - 8.6-13.1 HA GLU 120 - QD2 LEU 72 far 0 55 0 - 8.6-12.6 HA PHE 38 - QD2 LEU 126 far 0 83 0 - 8.8-16.2 HA PHE 38 - QG2 THR 74 far 0 66 0 - 9.1-15.1 HA GLU 120 - QG1 VAL 80 far 0 85 0 - 9.3-12.1 HA LEU 126 - QD2 LEU 72 far 0 66 0 - 9.4-13.5 HA ARG 145 - QG1 VAL 80 far 0 67 0 - 9.6-18.6 HA3 GLY 125 - QD2 LEU 72 far 0 65 0 - 9.9-14.7 Violated in 4 structures by 0.04 A. Peak 4308 from aliabs.peaks (1.57, 0.81, 22.01 ppm; 2.78 A): 4 out of 39 assignments used, quality = 1.00: * HB2 LEU 126 + QD2 LEU 126 OK 94 100 100 94 2.5-3.2 3.1=69, 3.0/4272=28...(18) HG3 ARG 124 + QD2 LEU 126 OK 91 92 100 99 1.7-3.9 10676/2.1=28...(37) HB2 LEU 126 + QG2 THR 74 OK 57 88 70 94 2.7-5.1 1.8/4309=25, 3.1/4311=21...(33) HG3 ARG 124 + QG2 THR 74 OK 36 76 65 74 2.1-7.2 1.8/11070=18, 11073=15...(16) HB2 LEU 79 - QD2 LEU 126 poor 13 65 20 - 3.7-7.6 HB3 LEU 79 - QD2 LEU 126 far 13 85 15 - 4.1-8.0 HB3 LEU 79 - QG2 THR 74 poor 9 68 30 43 2.6-7.0 3.6/6851=9, 3.0/2361=8...(14) HB2 LEU 79 - QG2 THR 74 poor 8 51 45 36 2.0-6.3 3.6/6851=9, 3.0/2361=8...(13) HG2 LYS 93 - QD2 LEU 72 far 3 34 10 - 3.9-9.1 HD2 LYS 76 - QG2 THR 74 far 0 58 0 - 4.7-8.6 HB3 LEU 79 - QG1 VAL 80 far 0 78 0 - 4.9-6.6 HD2 LYS 76 - QD2 LEU 72 far 0 41 0 - 5.4-7.8 HB2 LEU 79 - QG1 VAL 80 far 0 59 0 - 5.5-6.6 HG2 ARG 109 - QG1 VAL 80 far 0 95 0 - 6.0-10.0 HD2 LYS 85 - QG1 VAL 80 far 0 96 0 - 6.0-9.3 HB2 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.3-10.3 HB2 LEU 66 - QG2 THR 74 far 0 79 0 - 6.4-12.7 HG3 ARG 145 - QG1 VAL 80 far 0 96 0 - 6.7-19.3 HB2 LEU 79 - QD2 LEU 72 far 0 36 0 - 6.7-10.8 HD2 LYS 76 - QD2 LEU 126 far 0 73 0 - 6.8-10.5 HG3 ARG 109 - QG1 VAL 80 far 0 92 0 - 6.8-9.7 HD3 LYS 85 - QG1 VAL 80 far 0 95 0 - 7.1-9.9 HB2 LEU 66 - QD2 LEU 72 far 0 58 0 - 7.2-10.3 HD2 LYS 76 - QG1 VAL 80 far 0 67 0 - 7.3-12.0 HG3 ARG 124 - QD2 LEU 72 far 0 55 0 - 7.4-10.2 HB3 LEU 79 - QD2 LEU 72 far 0 49 0 - 7.5-11.8 HD2 LYS 85 - QG2 THR 74 far 0 87 0 - 7.8-10.6 HG2 ARG 145 - QG1 VAL 80 far 0 96 0 - 7.9-19.6 HB2 LEU 66 - QD2 LEU 126 far 0 95 0 - 7.9-13.1 HD3 LYS 85 - QG2 THR 74 far 0 86 0 - 8.0-11.3 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 8.1-12.8 HG3 ARG 124 - QG1 VAL 80 far 0 85 0 - 8.5-13.8 HD3 LYS 85 - QD2 LEU 72 far 0 64 0 - 8.7-13.5 HB2 LEU 126 - QD2 LEU 72 far 0 66 0 - 9.0-11.8 HD2 LYS 85 - QD2 LEU 72 far 0 66 0 - 9.1-12.4 HG2 ARG 109 - QG2 THR 74 far 0 86 0 - 9.2-14.8 HG3 ARG 109 - QD2 LEU 72 far 0 61 0 - 9.3-14.7 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 9.5-12.9 HG3 ARG 109 - QG2 THR 74 far 0 82 0 - 10.0-13.9 Violated in 4 structures by 0.01 A. Peak 4309 from aliabs.peaks (1.86, 0.81, 22.01 ppm; 3.14 A): 2 out of 19 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 126 + QG2 THR 74 OK 82 88 95 98 1.6-5.4 4288=27, 3.1/4311=26...(36) HB3 LYS 93 - QD2 LEU 72 poor 9 31 30 - 3.2-8.6 HG LEU 69 - QD2 LEU 72 far 3 66 5 - 4.3-8.3 HB3 LYS 76 - QD2 LEU 72 far 3 66 5 - 4.6-8.4 HB2 LYS 93 - QD2 LEU 72 far 3 51 5 - 4.6-8.3 HG LEU 69 - QG2 THR 74 far 0 88 0 - 6.0-10.6 HB3 LYS 76 - QD2 LEU 126 far 0 100 0 - 6.0-10.6 HB3 LYS 76 - QG2 THR 74 far 0 87 0 - 6.1-8.1 HB3 LYS 85 - QG1 VAL 80 far 0 95 0 - 6.9-9.0 HG LEU 69 - QD2 LEU 126 far 0 100 0 - 7.2-12.4 HB3 LEU 126 - QG1 VAL 80 far 0 96 0 - 7.6-10.1 HB3 LEU 126 - QD2 LEU 72 far 0 66 0 - 8.2-12.0 HB3 LYS 76 - QG1 VAL 80 far 0 96 0 - 8.3-11.6 HB3 GLU 28 - QD2 LEU 72 far 0 66 0 - 9.1-12.2 HB3 LYS 85 - QG2 THR 74 far 0 86 0 - 9.5-11.1 HB2 ARG 144 - QG1 VAL 80 far 0 91 0 - 9.7-18.5 HB2 LYS 36 - QD2 LEU 72 far 0 57 0 - 9.9-17.2 HB3 LYS 85 - QD2 LEU 72 far 0 65 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4310 from aliabs.peaks (1.46, 0.81, 22.01 ppm; 2.76 A): 3 out of 27 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 126 + QG2 THR 74 OK 85 88 100 97 1.8-4.2 2.1/4311=30, 4296=25...(34) QB ALA 134 + QG1 VAL 80 OK 51 74 100 69 2.9-4.2 4.0/9627=25...(12) HG2 LYS 24 - QD2 LEU 72 far 7 49 15 - 2.1-14.4 HG12 ILE 91 - QD2 LEU 72 far 4 41 10 - 4.2-7.3 HB3 LEU 29 - QD2 LEU 72 far 0 46 0 - 4.4-8.8 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 5.7-7.5 HB2 LYS 76 - QD2 LEU 72 far 0 58 0 - 5.9-8.6 HB3 LYS 123 - QG2 THR 74 far 0 80 0 - 6.1-10.3 HG LEU 126 - QG1 VAL 80 far 0 96 0 - 6.4-10.5 HB2 LYS 76 - QG2 THR 74 far 0 79 0 - 7.0-7.7 HG12 ILE 91 - QG2 THR 74 far 0 58 0 - 7.2-10.0 HB2 LYS 76 - QD2 LEU 126 far 0 95 0 - 7.3-10.4 HB3 LEU 66 - QD2 LEU 72 far 0 65 0 - 7.4-10.2 HG2 LYS 24 - QG2 THR 74 far 0 68 0 - 7.7-19.2 HB3 LEU 66 - QG2 THR 74 far 0 87 0 - 7.7-12.8 HG LEU 126 - QD2 LEU 72 far 0 66 0 - 8.2-12.0 QB ALA 134 - QD2 LEU 126 far 0 81 0 - 8.3-12.6 HB3 LEU 66 - QD2 LEU 126 far 0 100 0 - 8.7-13.5 HB2 LYS 76 - QG1 VAL 80 far 0 88 0 - 8.7-10.8 QB ALA 134 - QG2 THR 74 far 0 64 0 - 8.7-12.3 HB3 LEU 29 - QG2 THR 74 far 0 64 0 - 9.1-15.4 HG3 LYS 86 - QG1 VAL 80 far 0 96 0 - 9.3-10.6 HG2 LYS 24 - QD2 LEU 126 far 0 85 0 - 9.3-21.0 HG12 ILE 91 - QD2 LEU 126 far 0 73 0 - 9.6-12.0 HB3 LYS 123 - QD2 LEU 72 far 0 59 0 - 9.8-15.0 HG12 ILE 91 - QG1 VAL 80 far 0 67 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 4311 from aliabs.peaks (0.65, 0.81, 22.01 ppm; 2.50 A): 2 out of 18 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 85 88 100 97 1.6-3.3 4304=41, 9492/2.1=29...(38) QD2 LEU 79 - QG2 THR 74 far 8 81 10 - 3.2-7.1 QD2 LEU 79 - QD2 LEU 126 far 0 97 0 - 4.0-7.8 QD2 LEU 79 - QG1 VAL 80 far 0 91 0 - 5.0-6.3 QD2 LEU 64 - QD2 LEU 72 far 0 64 0 - 5.5-9.3 QD1 LEU 126 - QD2 LEU 72 far 0 66 0 - 5.6-8.5 QD1 LEU 126 - QG1 VAL 80 far 0 96 0 - 5.9-8.9 HB3 LEU 116 - QG2 THR 74 far 0 56 0 - 6.1-10.6 QD1 ILE 56 - QD2 LEU 72 far 0 66 0 - 6.2-11.7 HB3 LEU 116 - QD2 LEU 126 far 0 71 0 - 6.2-10.8 QD2 LEU 79 - QD2 LEU 72 far 0 60 0 - 6.3-9.5 HB3 LEU 116 - QD2 LEU 72 far 0 39 0 - 7.7-12.5 QD2 LEU 64 - QG2 THR 74 far 0 86 0 - 8.3-12.1 QD1 ILE 56 - QG2 THR 74 far 0 88 0 - 8.8-13.5 HB3 LEU 116 - QG1 VAL 80 far 0 64 0 - 9.5-13.1 QD1 ILE 56 - QD2 LEU 126 far 0 100 0 - 9.6-14.6 QD2 LEU 64 - QD2 LEU 126 far 0 99 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4312 from aliabs.peaks (0.81, 0.81, 22.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 QG1 VAL 80 + QG1 VAL 80 OK 96 96 - 100 QG2 THR 74 + QG2 THR 74 OK 85 85 - 100 QD2 LEU 72 + QD2 LEU 72 OK 54 54 - 100 Peak 4315 from aliabs.peaks (4.72, 4.72, 57.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 127 + HA SER 127 OK 100 100 - 100 Peak 4316 from aliabs.peaks (3.84, 4.72, 57.07 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + HA SER 127 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 118 - HA SER 127 far 0 97 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 4317 from aliabs.peaks (4.00, 4.72, 57.07 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 122 - HA SER 127 far 0 90 0 - 7.1-11.9 HA GLU 75 - HA SER 127 far 0 92 0 - 7.6-12.9 Violated in 0 structures by 0.00 A. Peak 4320 from aliabs.peaks (4.72, 3.84, 64.70 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB2 SER 127 OK 100 100 100 100 2.4-3.0 3.0=100 HA TYR 117 - HB2 SER 127 far 0 57 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 4321 from aliabs.peaks (3.84, 3.84, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 127 + HB2 SER 127 OK 100 100 - 100 Peak 4322 from aliabs.peaks (4.00, 3.84, 64.70 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HB3 SER 127 + HB2 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 122 - HB2 SER 127 far 0 90 0 - 7.5-13.3 HA GLU 75 - HB2 SER 127 far 0 92 0 - 8.1-13.1 HA MET 113 - HB2 SER 127 far 0 100 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 4325 from aliabs.peaks (4.72, 4.00, 64.70 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 117 - HB3 SER 127 far 0 57 0 - 7.5-13.0 Violated in 0 structures by 0.00 A. Peak 4326 from aliabs.peaks (3.84, 4.00, 64.70 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 118 - HB3 SER 127 far 0 97 0 - 7.5-13.7 Violated in 0 structures by 0.00 A. Peak 4327 from aliabs.peaks (4.00, 4.00, 64.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 127 + HB3 SER 127 OK 100 100 - 100 Peak 4330 from aliabs.peaks (5.28, 5.28, 50.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HA ASN 128 OK 100 100 - 100 Peak 4331 from aliabs.peaks (2.80, 5.28, 50.43 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 128 + HA ASN 128 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 85 0 - 6.6-8.2 HB3 TYR 119 - HA ASN 128 far 0 78 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 4332 from aliabs.peaks (3.00, 5.28, 50.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HA ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 4336 from aliabs.peaks (5.28, 2.80, 39.64 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB2 ASN 128 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4337 from aliabs.peaks (2.80, 2.80, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 128 + HB2 ASN 128 OK 100 100 - 100 Peak 4338 from aliabs.peaks (3.00, 2.80, 39.64 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB2 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4342 from aliabs.peaks (5.28, 3.00, 39.64 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HB3 ASN 128 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 4343 from aliabs.peaks (2.80, 3.00, 39.64 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HB3 ASN 128 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 130 - HB3 ASN 128 far 0 85 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 4344 from aliabs.peaks (3.00, 3.00, 39.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 128 + HB3 ASN 128 OK 100 100 - 100 Peak 4347 from aliabs.peaks (5.28, 3.92, 50.80 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD2 PRO 129 OK 100 100 100 100 2.2-2.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4348 from aliabs.peaks (3.92, 5.28, 50.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 129 + HA ASN 128 OK 100 100 100 100 2.2-2.8 4347=100, 1.8/4349=77...(41) HD3 PRO 129 + HA ASN 128 OK 73 73 100 100 2.3-2.5 3.8=98, 1.8/4347=78...(38) Violated in 0 structures by 0.00 A. Peak 4349 from aliabs.peaks (5.28, 3.95, 50.80 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD3 PRO 129 OK 100 100 100 100 2.3-2.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 4350 from aliabs.peaks (3.95, 5.28, 50.43 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HA ASN 128 OK 100 100 100 100 2.3-2.5 4349=100, 1.8/4347=76...(39) HD2 PRO 129 + HA ASN 128 OK 73 73 100 100 2.2-2.8 3.8=93, 1.8/4349=75...(41) Violated in 0 structures by 0.00 A. Peak 4351 from aliabs.peaks (4.63, 3.92, 50.80 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HD2 PRO 129 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4352 from aliabs.peaks (2.09, 3.92, 50.80 ppm; 4.91 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 GLU 131 + HD2 PRO 129 OK 68 100 70 97 5.2-7.1 9500/4.8=59...(15) HG2 PRO 118 + HD2 PRO 129 OK 24 83 30 96 4.9-10.1 4384/3.0=32, 4392/2.3=26...(19) HG2 GLU 122 - HD2 PRO 129 lone 1 99 25 3 3.7-11.7 HD2 ARG 49 - HD2 PRO 129 far 0 100 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 4353 from aliabs.peaks (2.60, 3.92, 50.80 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 100 0 - 7.4-12.4 Violated in 0 structures by 0.00 A. Peak 4354 from aliabs.peaks (2.17, 3.92, 50.80 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HD2 PRO 129 far 0 90 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 4355 from aliabs.peaks (2.26, 3.92, 50.80 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 120 - HD2 PRO 129 far 0 83 0 - 6.0-10.9 HG3 GLU 120 - HD2 PRO 129 far 0 68 0 - 6.3-11.8 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 6.7-8.0 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 4356 from aliabs.peaks (3.92, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 129 + HD2 PRO 129 OK 100 100 - 100 Peak 4357 from aliabs.peaks (3.95, 3.92, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HD2 PRO 129 + HD2 PRO 129 OK 73 73 - 100 Reference assignment not found: HD3 PRO 129 - HD2 PRO 129 Peak 4359 from aliabs.peaks (4.63, 3.95, 50.80 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.6-3.6 3.6=100 HA ARG 124 - HD3 PRO 129 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 4360 from aliabs.peaks (2.09, 3.95, 50.80 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 PRO 118 + HD3 PRO 129 OK 23 83 30 94 3.6-9.2 4384/3.0=30, 4392/2.3=24...(19) HD2 ARG 49 - HD3 PRO 129 far 5 100 5 - 5.8-11.6 HG2 GLU 122 - HD3 PRO 129 lone 1 99 40 3 2.3-9.9 HB2 GLU 131 - HD3 PRO 129 far 0 100 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 4361 from aliabs.peaks (2.60, 3.95, 50.80 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 5 100 5 - 6.2-11.1 Violated in 0 structures by 0.00 A. Peak 4362 from aliabs.peaks (2.17, 3.95, 50.80 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HD3 PRO 129 far 0 90 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 4363 from aliabs.peaks (2.26, 3.95, 50.80 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 120 - HD3 PRO 129 poor 17 83 20 - 4.5-9.4 HG3 GLU 120 - HD3 PRO 129 far 10 68 15 - 4.7-10.6 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 7.1-9.1 HG2 MET 113 - HD3 PRO 129 far 0 96 0 - 8.9-14.4 HB3 MET 113 - HD3 PRO 129 far 0 99 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 4364 from aliabs.peaks (3.92, 3.95, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HD3 PRO 129 + HD3 PRO 129 OK 73 73 - 100 Reference assignment not found: HD2 PRO 129 - HD3 PRO 129 Peak 4365 from aliabs.peaks (3.95, 3.95, 50.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 129 + HD3 PRO 129 OK 100 100 - 100 Peak 4367 from aliabs.peaks (4.63, 4.63, 65.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HA PRO 129 OK 100 100 - 100 Peak 4368 from aliabs.peaks (2.09, 4.63, 65.40 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HA PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 118 + HA PRO 129 OK 37 83 50 88 1.7-7.5 4384/2.3=26...(21) HG2 GLU 122 - HA PRO 129 far 15 99 15 - 3.7-11.9 HB2 GLU 131 - HA PRO 129 far 10 100 10 - 5.1-7.0 HD2 ARG 49 - HA PRO 129 far 5 100 5 - 5.0-10.3 Violated in 0 structures by 0.00 A. Peak 4369 from aliabs.peaks (2.60, 4.63, 65.40 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HA PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 120 - HA PRO 129 far 10 100 10 - 4.5-8.7 Violated in 0 structures by 0.00 A. Peak 4370 from aliabs.peaks (2.17, 4.63, 65.40 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 MET 113 - HA PRO 129 far 0 90 0 - 5.5-10.2 HB2 MET 46 - HA PRO 129 far 0 87 0 - 9.1-13.3 Violated in 19 structures by 0.07 A. Peak 4371 from aliabs.peaks (2.26, 4.63, 65.40 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 120 - HA PRO 129 poor 17 68 25 - 3.6-9.6 HG2 GLU 120 - HA PRO 129 poor 6 83 30 23 3.7-10.1 ~4023=5, ~4037=3...(9) HG2 GLU 131 - HA PRO 129 far 5 97 5 - 5.1-8.0 HG2 MET 113 - HA PRO 129 far 0 96 0 - 5.6-10.8 HB3 MET 113 - HA PRO 129 far 0 99 0 - 6.3-10.7 Violated in 0 structures by 0.00 A. Peak 4372 from aliabs.peaks (3.92, 4.63, 65.40 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HA PRO 129 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 129 + HA PRO 129 OK 73 73 100 100 3.6-3.6 3.6=100 HA MET 46 - HA PRO 129 far 0 95 0 - 8.7-11.5 HA TYR 112 - HA PRO 129 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 4373 from aliabs.peaks (3.95, 4.63, 65.40 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HA PRO 129 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 129 + HA PRO 129 OK 73 73 100 100 4.1-4.1 3.6=100 HA TYR 112 - HA PRO 129 far 0 83 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 4375 from aliabs.peaks (4.63, 2.09, 31.98 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HA ASP 32 - HB3 LYS 36 far 3 69 5 - 4.4-12.0 HA ASP 16 - HB3 LYS 36 far 0 50 0 - 9.8-24.6 Violated in 0 structures by 0.00 A. Peak 4376 from aliabs.peaks (2.09, 2.09, 31.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 129 + HB2 PRO 129 OK 100 100 - 100 HB3 LYS 36 + HB3 LYS 36 OK 68 68 - 100 Peak 4377 from aliabs.peaks (2.60, 2.09, 31.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 120 - HB2 PRO 129 far 0 100 0 - 6.6-10.6 Violated in 0 structures by 0.00 A. Peak 4378 from aliabs.peaks (2.17, 2.09, 31.98 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 113 - HB2 PRO 129 far 0 90 0 - 5.6-11.6 HB2 GLN 25 - HB3 LYS 36 far 0 78 0 - 5.9-15.5 HG LEU 29 - HB3 LYS 36 far 0 59 0 - 6.1-14.2 HB2 MET 46 - HB2 PRO 129 far 0 87 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 4379 from aliabs.peaks (2.26, 2.09, 31.98 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 37 - HB3 LYS 36 far 4 44 10 - 4.3-7.8 HG2 GLU 120 - HB2 PRO 129 far 0 83 0 - 5.5-12.0 HG3 GLU 120 - HB2 PRO 129 far 0 68 0 - 5.9-11.7 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 6.9-11.8 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 7.2-11.5 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 7.2-9.7 HB3 PRO 12 - HB3 LYS 36 far 0 50 0 - 9.6-25.9 Violated in 0 structures by 0.00 A. Peak 4380 from aliabs.peaks (3.92, 2.09, 31.98 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 73 73 100 100 3.9-3.9 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 52 0 - 7.7-16.0 HA MET 46 - HB2 PRO 129 far 0 95 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 4381 from aliabs.peaks (3.95, 2.09, 31.98 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 73 73 100 100 4.0-4.0 3.0=100 HA LEU 29 - HB3 LYS 36 far 0 78 0 - 7.7-16.0 Violated in 0 structures by 0.00 A. Peak 4383 from aliabs.peaks (4.63, 2.60, 31.98 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 124 - HB3 PRO 129 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 4384 from aliabs.peaks (2.09, 2.60, 31.98 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 118 + HB3 PRO 129 OK 53 83 80 80 1.5-6.3 4368/2.3=14, 4392/2.3=12...(20) HD2 ARG 49 - HB3 PRO 129 far 10 100 10 - 3.4-8.8 HG2 GLU 122 - HB3 PRO 129 lone 1 99 40 1 1.9-10.7 HB2 GLU 131 - HB3 PRO 129 far 0 100 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4385 from aliabs.peaks (2.60, 2.60, 31.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + HB3 PRO 129 OK 100 100 - 100 Peak 4386 from aliabs.peaks (2.17, 2.60, 31.98 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 113 - HB3 PRO 129 far 0 90 0 - 5.7-11.7 HB2 MET 46 - HB3 PRO 129 far 0 87 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 4387 from aliabs.peaks (2.26, 2.60, 31.98 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 120 - HB3 PRO 129 far 12 83 15 - 4.1-10.3 HG3 GLU 120 - HB3 PRO 129 far 7 68 10 - 4.8-10.0 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 6.6-12.2 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 7.1-11.9 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 4388 from aliabs.peaks (3.92, 2.60, 31.98 ppm; 5.41 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.0-3.0 3.0=100 HA MET 46 - HB3 PRO 129 far 0 95 0 - 7.2-10.6 HA TYR 112 - HB3 PRO 129 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 4389 from aliabs.peaks (3.95, 2.60, 31.98 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 129 + HB3 PRO 129 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.9-3.9 3.0=100 HA TYR 112 - HB3 PRO 129 far 0 83 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 4391 from aliabs.peaks (4.63, 2.17, 27.79 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 129 + HG2 PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 HA LEU 87 + HB3 LYS 86 OK 55 55 100 99 4.1-4.6 3.0/6993=65, ~6992=53...(12) HA ASN 139 - HB3 LYS 86 far 0 45 0 - 8.4-16.2 Violated in 0 structures by 0.00 A. Peak 4392 from aliabs.peaks (2.09, 2.17, 27.79 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 118 + HG2 PRO 129 OK 29 83 40 88 2.4-7.8 4384/2.3=28, ~3951=15...(18) HD2 ARG 49 - HG2 PRO 129 far 10 100 10 - 4.7-10.5 HG2 GLU 122 - HG2 PRO 129 lone 1 99 35 2 2.0-10.5 HB2 GLU 131 - HG2 PRO 129 far 0 100 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 4393 from aliabs.peaks (2.60, 2.17, 27.79 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 120 - HG2 PRO 129 far 0 100 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 4394 from aliabs.peaks (2.17, 2.17, 27.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG2 PRO 129 OK 100 100 - 100 HB3 LYS 86 + HB3 LYS 86 OK 52 52 - 100 Peak 4395 from aliabs.peaks (2.26, 2.17, 27.79 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: * HG3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG2 PRO 129 far 0 83 0 - 5.5-11.1 HG3 GLU 120 - HG2 PRO 129 far 0 68 0 - 6.2-11.7 HG2 GLU 90 - HB3 LYS 86 far 0 52 0 - 6.8-9.6 HG3 GLU 90 - HB3 LYS 86 far 0 55 0 - 7.4-9.2 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 7.5-10.2 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 8.9-14.3 HB3 MET 113 - HG2 PRO 129 far 0 99 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 4396 from aliabs.peaks (3.92, 2.17, 27.79 ppm; 4.27 A): 3 out of 4 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-3.0 2.3=100 HA LYS 86 + HB3 LYS 86 OK 33 33 100 100 3.0-3.0 3.0=100 HA MET 46 - HG2 PRO 129 far 0 95 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 4397 from aliabs.peaks (3.95, 2.17, 27.79 ppm; 4.09 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 57 57 100 100 3.0-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.0-10.1 HB3 SER 103 - HB3 LYS 86 far 0 46 0 - 8.5-14.1 Violated in 0 structures by 0.00 A. Peak 4399 from aliabs.peaks (4.63, 2.26, 27.79 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4400 from aliabs.peaks (2.09, 2.26, 27.79 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 118 + HG3 PRO 129 OK 21 83 30 84 3.8-8.4 4384/2.3=24, 4392/1.8=16...(20) HG2 GLU 122 - HG3 PRO 129 poor 20 99 20 - 2.1-12.2 HD2 ARG 49 - HG3 PRO 129 far 0 100 0 - 6.1-10.6 HB2 GLU 131 - HG3 PRO 129 far 0 100 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 4401 from aliabs.peaks (2.60, 2.26, 27.79 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 120 - HG3 PRO 129 far 0 100 0 - 7.2-12.3 Violated in 0 structures by 0.00 A. Peak 4402 from aliabs.peaks (2.17, 2.26, 27.79 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 113 - HG3 PRO 129 far 0 90 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 4403 from aliabs.peaks (2.26, 2.26, 27.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 129 + HG3 PRO 129 OK 100 100 - 100 Peak 4404 from aliabs.peaks (3.92, 2.26, 27.79 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-3.0 2.3=100 HA MET 46 - HG3 PRO 129 far 0 95 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 4405 from aliabs.peaks (3.95, 2.26, 27.79 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 4408 from aliabs.peaks (4.57, 4.57, 55.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HA ASN 130 OK 100 100 - 100 HA HIS 10 + HA HIS 10 OK 75 75 - 100 Peak 4409 from aliabs.peaks (2.82, 4.57, 55.90 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 130 + HA ASN 130 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 85 0 - 5.0-6.0 HE3 LYS 114 - HA ASN 130 far 0 100 0 - 8.7-16.0 HB3 ASN 54 - HA HIS 10 far 0 59 0 - 8.9-29.4 Violated in 0 structures by 0.00 A. Peak 4410 from aliabs.peaks (2.94, 4.57, 55.90 ppm; 2.75 A): 1 out of 7 assignments used, quality = 0.99: * HB3 ASN 130 + HA ASN 130 OK 99 100 100 99 2.7-3.0 3.0=74, 1.8/4418=57...(14) HE3 LYS 61 - HA HIS 10 far 0 55 0 - 6.8-14.4 HE2 LYS 61 - HA HIS 10 far 0 63 0 - 7.1-13.2 HE2 LYS 93 - HA HIS 10 far 0 73 0 - 7.2-28.9 HE3 LYS 93 - HA HIS 10 far 0 83 0 - 8.5-28.9 HB2 TYR 119 - HA ASN 130 far 0 100 0 - 8.5-13.1 HB3 HIS 14 - HA HIS 10 far 0 73 0 - 9.3-15.0 Violated in 17 structures by 0.07 A. Peak 4415 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 133 + HA ASN 130 OK 97 100 100 97 2.8-5.3 2.9/8179=61, 4.0/7674=55...(8) * HB2 GLN 133 + HA ASN 130 OK 97 100 100 97 3.1-4.7 2.9/8179=61, 4.0/7674=55...(9) HG3 PRO 118 - HA ASN 130 far 15 100 15 - 2.9-10.0 HG LEU 29 - HA HIS 10 far 0 73 0 - 8.2-27.4 HG2 GLN 111 - HA HIS 10 far 0 72 0 - 8.8-24.2 Violated in 0 structures by 0.00 A. Peak 4416 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 133 + HA ASN 130 OK 97 100 100 97 2.8-5.3 2.9/8179=61, 4.0/7674=55...(8) HB2 GLN 133 + HA ASN 130 OK 97 100 100 97 3.1-4.7 2.9/8179=61, 4.0/7674=55...(9) HG3 PRO 118 - HA ASN 130 far 15 100 15 - 2.9-10.0 HG LEU 29 - HA HIS 10 far 0 75 0 - 8.2-27.4 HG2 GLN 111 - HA HIS 10 far 0 70 0 - 8.8-24.2 Violated in 0 structures by 0.00 A. Peak 4418 from aliabs.peaks (4.57, 2.82, 37.39 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB2 ASN 130 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4419 from aliabs.peaks (2.82, 2.82, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 130 + HB2 ASN 130 OK 100 100 - 100 Peak 4420 from aliabs.peaks (2.94, 2.82, 37.39 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB2 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4425 from aliabs.peaks (4.57, 2.94, 37.39 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + HB3 ASN 130 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4426 from aliabs.peaks (2.82, 2.94, 37.39 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HB3 ASN 130 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 128 - HB3 ASN 130 poor 6 85 25 29 3.8-5.4 7624/7625=11...(5) Violated in 0 structures by 0.00 A. Peak 4427 from aliabs.peaks (2.94, 2.94, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HB3 ASN 130 OK 100 100 - 100 Peak 4432 from aliabs.peaks (4.14, 4.14, 58.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 131 + HA GLU 131 OK 100 100 - 100 Peak 4433 from aliabs.peaks (2.09, 4.14, 58.26 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 100 0 - 7.0-7.9 HG2 PRO 118 - HA GLU 131 far 0 81 0 - 7.0-13.0 HG2 GLU 122 - HA GLU 131 far 0 99 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 4434 from aliabs.peaks (2.47, 4.14, 58.26 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.4-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 4435 from aliabs.peaks (2.27, 4.14, 58.26 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 2.0-3.4 4455=73, 1.8/4462=69...(18) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 6.5-8.7 HG3 GLU 120 - HA GLU 131 far 0 92 0 - 9.1-14.2 HB3 MET 113 - HA GLU 131 far 0 100 0 - 9.4-12.5 HG2 GLU 120 - HA GLU 131 far 0 98 0 - 9.4-14.8 HG2 MET 113 - HA GLU 131 far 0 76 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 4436 from aliabs.peaks (2.46, 4.14, 58.26 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 131 + HA GLU 131 OK 100 100 100 100 2.4-3.9 4462=100, 1.8/4435=85...(22) HB3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4439 from aliabs.peaks (1.48, 4.14, 58.26 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + HA GLU 131 OK 100 100 100 100 2.4-3.2 4574=100, 4575/7711=52...(11) HG LEU 126 - HA GLU 131 far 0 81 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 4441 from aliabs.peaks (4.14, 2.09, 30.00 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 145 - HB3 GLU 142 far 3 66 5 - 5.5-11.2 HA LEU 126 - HB2 GLU 131 far 0 100 0 - 8.8-12.0 HA GLU 120 - HB2 GLU 131 far 0 83 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 4442 from aliabs.peaks (2.09, 2.09, 30.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 131 + HB2 GLU 131 OK 100 100 - 100 HB3 LYS 61 + HB3 LYS 61 OK 97 97 - 100 HB3 GLU 142 + HB3 GLU 142 OK 80 80 - 100 Peak 4443 from aliabs.peaks (2.47, 2.09, 30.00 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 131 + HB2 GLU 131 OK 93 93 100 100 2.2-3.0 2.9=100 HG3 GLU 28 - HB3 LYS 61 far 0 85 0 - 8.2-18.0 Violated in 0 structures by 0.00 A. Peak 4444 from aliabs.peaks (2.27, 2.09, 30.00 ppm; 4.70 A): 4 out of 10 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 100 2.8-3.0 3.0=100 HG2 GLN 62 + HB3 LYS 61 OK 43 89 80 61 3.0-7.6 6589/4.6=23, 8329/3.8=16...(12) HG3 GLN 62 + HB3 LYS 61 OK 21 88 40 59 4.4-7.4 6589/4.6=22, 3.9/1751=16...(10) HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 6.2-9.0 HG3 GLU 120 - HB2 GLU 131 far 0 92 0 - 7.0-13.5 HG2 GLU 120 - HB2 GLU 131 far 0 98 0 - 7.0-14.0 HB3 MET 113 - HB2 GLU 131 far 0 100 0 - 8.6-13.9 HG2 MET 113 - HB2 GLU 131 far 0 76 0 - 8.8-13.6 HG3 GLU 81 - HB2 GLU 131 far 0 85 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4445 from aliabs.peaks (2.46, 2.09, 30.00 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 131 + HB2 GLU 131 OK 93 93 100 100 1.8-1.8 1.8=100 HG2 MET 11 - HB3 LYS 61 far 8 83 10 - 5.1-13.0 HG3 GLU 28 - HB3 LYS 61 far 0 97 0 - 8.2-18.0 Violated in 0 structures by 0.00 A. Peak 4448 from aliabs.peaks (4.14, 2.47, 30.00 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4449 from aliabs.peaks (2.09, 2.47, 30.00 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 129 - HB3 GLU 131 far 0 100 0 - 5.9-7.0 HG2 PRO 118 - HB3 GLU 131 far 0 81 0 - 6.2-12.8 HG2 GLU 122 - HB3 GLU 131 far 0 99 0 - 8.1-15.4 Violated in 0 structures by 0.00 A. Peak 4450 from aliabs.peaks (2.47, 2.47, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 131 + HB3 GLU 131 OK 100 100 - 100 Peak 4451 from aliabs.peaks (2.27, 2.47, 30.00 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 PRO 129 + HB3 GLU 131 OK 43 97 50 90 5.2-7.3 7620/9545=42...(13) HG2 GLU 120 - HB3 GLU 131 far 0 98 0 - 7.1-12.7 HG3 GLU 120 - HB3 GLU 131 far 0 92 0 - 7.5-12.6 HB3 MET 113 - HB3 GLU 131 far 0 100 0 - 9.7-13.5 HG2 MET 113 - HB3 GLU 131 far 0 76 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4452 from aliabs.peaks (2.46, 2.47, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HB3 GLU 131 + HB3 GLU 131 OK 93 93 - 100 Reference assignment not found: HG3 GLU 131 - HB3 GLU 131 Peak 4455 from aliabs.peaks (4.14, 2.27, 36.81 ppm; 4.15 A): 5 out of 17 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.0-3.4 4.2=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.4-3.8 3.8=100 HA GLU 120 + HG3 GLU 120 OK 56 56 100 100 2.9-4.2 3.8=100 HA LYS 76 + HG3 GLU 75 OK 40 61 65 100 3.1-6.3 8646/1.8=67, 3.0/6810=49...(19) HA LEU 126 + HG2 GLU 120 OK 28 92 35 86 4.9-7.5 4271/9494=27, 10252=25...(14) HA LEU 126 - HG3 GLU 120 poor 19 75 30 85 5.0-8.4 10252/1.8=25...(14) HA3 GLY 125 - HG2 GLU 120 poor 8 88 30 31 4.4-7.8 3.6/10340=22...(6) HA3 GLY 125 - HG3 GLU 120 far 7 71 10 - 4.6-9.0 HA ARG 145 - HG3 GLU 142 far 0 68 0 - 6.8-13.3 HA LEU 126 - HG3 GLU 75 far 0 67 0 - 7.5-11.9 HA3 GLY 125 - HG3 GLU 75 far 0 64 0 - 7.7-14.3 HA PHE 38 - HG3 GLU 120 far 0 47 0 - 7.8-15.8 HA PHE 38 - HG2 GLU 120 far 0 61 0 - 8.1-16.8 HA GLU 131 - HG3 GLU 120 far 0 77 0 - 9.1-14.2 HA GLU 131 - HG2 GLU 120 far 0 93 0 - 9.4-14.8 HA GLU 120 - HG3 GLU 75 far 0 50 0 - 9.4-13.2 HA LEU 126 - HG2 GLU 131 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4456 from aliabs.peaks (2.09, 2.27, 36.81 ppm; 4.39 A): 2 out of 20 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLU 142 + HG3 GLU 142 OK 82 82 100 100 2.8-3.0 3.0=100 HG2 GLU 122 - HG2 GLU 120 poor 18 91 20 - 4.9-10.5 HB2 PRO 129 - HG2 GLU 120 far 5 93 5 - 5.5-12.0 HB2 PRO 129 - HG3 GLU 120 far 0 77 0 - 5.9-11.7 HG2 PRO 118 - HG2 GLU 120 far 0 70 0 - 6.2-10.7 HG2 GLU 122 - HG3 GLU 120 far 0 74 0 - 6.5-10.2 HG2 PRO 118 - HG2 GLU 131 far 0 81 0 - 6.7-14.8 HB2 GLU 131 - HG3 GLU 120 far 0 77 0 - 7.0-13.5 HB2 GLU 131 - HG2 GLU 120 far 0 93 0 - 7.0-14.0 HG2 PRO 118 - HG3 GLU 120 far 0 55 0 - 7.2-11.2 HB2 PRO 129 - HG2 GLU 131 far 0 100 0 - 7.2-9.7 HD2 ARG 49 - HG2 GLU 120 far 0 93 0 - 7.7-14.2 HA ARG 35 - HG3 GLU 120 far 0 63 0 - 8.6-17.3 HD2 ARG 49 - HG3 GLU 120 far 0 76 0 - 8.7-13.8 HA ARG 35 - HG2 GLU 120 far 0 80 0 - 9.1-18.5 HB2 LEU 26 - HG3 GLU 75 far 0 67 0 - 9.5-16.4 HB2 LEU 26 - HG3 GLU 120 far 0 75 0 - 9.8-16.7 HG2 GLU 122 - HG2 GLU 131 far 0 99 0 - 9.8-17.8 HB2 LEU 26 - HG2 GLU 120 far 0 92 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 4457 from aliabs.peaks (2.47, 2.27, 36.81 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 93 93 100 100 1.8-1.8 1.8=100 HG3 GLU 131 - HG3 GLU 120 far 0 66 0 - 5.8-14.7 HG3 GLU 131 - HG2 GLU 120 far 0 83 0 - 5.9-14.0 HB3 GLU 131 - HG2 GLU 120 far 0 93 0 - 7.1-12.7 HB3 GLU 131 - HG3 GLU 120 far 0 77 0 - 7.5-12.6 Violated in 0 structures by 0.00 A. Peak 4458 from aliabs.peaks (2.27, 2.27, 36.81 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 131 + HG2 GLU 131 OK 100 100 - 100 HG2 GLU 120 + HG2 GLU 120 OK 89 89 - 100 HG3 GLU 142 + HG3 GLU 142 OK 87 87 - 100 HG3 GLU 120 + HG3 GLU 120 OK 65 65 - 100 HG3 GLU 75 + HG3 GLU 75 OK 58 58 - 100 Peak 4459 from aliabs.peaks (2.46, 2.27, 36.81 ppm; 2.93 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 131 + HG2 GLU 131 OK 93 93 100 100 2.7-3.0 2.9=100 HG3 GLU 131 - HG3 GLU 120 far 0 77 0 - 5.8-14.7 HG3 GLU 131 - HG2 GLU 120 far 0 93 0 - 5.9-14.0 HB3 GLU 131 - HG2 GLU 120 far 0 83 0 - 7.1-12.7 HG2 MET 68 - HG3 GLU 75 far 0 39 0 - 7.4-10.6 HB3 GLU 131 - HG3 GLU 120 far 0 66 0 - 7.5-12.6 HG2 MET 68 - HG3 GLU 120 far 0 45 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 4462 from aliabs.peaks (4.14, 2.46, 36.81 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.4-3.9 4435/1.8=81, 4.2=66...(22) HA LEU 126 - HG3 GLU 131 far 0 100 0 - 8.5-11.7 HA GLU 120 - HG3 GLU 131 far 0 83 0 - 9.3-14.7 HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.7-14.0 Violated in 8 structures by 0.09 A. Peak 4463 from aliabs.peaks (2.09, 2.46, 36.81 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 PRO 118 - HG3 GLU 131 far 0 81 0 - 5.7-14.8 HB2 PRO 129 - HG3 GLU 131 far 0 100 0 - 6.7-9.2 HG2 GLU 122 - HG3 GLU 131 far 0 99 0 - 8.2-17.6 Violated in 0 structures by 0.00 A. Peak 4464 from aliabs.peaks (2.47, 2.46, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HG3 GLU 131 + HG3 GLU 131 OK 93 93 - 100 Reference assignment not found: HB3 GLU 131 - HG3 GLU 131 Peak 4465 from aliabs.peaks (2.27, 2.46, 36.81 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 131 + HG3 GLU 131 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 120 - HG3 GLU 131 far 0 92 0 - 5.8-14.7 HG2 GLU 120 - HG3 GLU 131 far 0 98 0 - 5.9-14.0 HG3 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.5-9.7 HB3 MET 113 - HG3 GLU 131 far 0 100 0 - 8.5-13.6 HG3 GLU 81 - HG3 GLU 131 far 0 85 0 - 8.9-12.3 HG2 MET 113 - HG3 GLU 131 far 0 76 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 4466 from aliabs.peaks (2.46, 2.46, 36.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 131 + HG3 GLU 131 OK 100 100 - 100 Peak 4469 from aliabs.peaks (4.08, 4.08, 57.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 132 + HA LEU 132 OK 100 100 - 100 HA LYS 34 + HA LYS 34 OK 70 70 - 100 HA LEU 26 + HA LEU 26 OK 47 47 - 100 Peak 4470 from aliabs.peaks (1.26, 4.08, 57.69 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 97 - HA LEU 26 far 0 56 0 - 7.3-16.9 Violated in 0 structures by 0.00 A. Peak 4471 from aliabs.peaks (1.94, 4.08, 57.69 ppm; 4.02 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 34 + HA LYS 34 OK 42 42 100 100 2.2-2.9 3.0=100 HB ILE 136 - HA LEU 132 poor 20 100 20 - 5.0-6.6 HB2 PRO 118 - HA LEU 132 far 15 99 15 - 4.7-10.6 HB2 LYS 34 - HA LEU 26 poor 11 33 35 - 4.0-14.4 QE MET 68 - HA LEU 26 poor 7 36 20 - 4.9-8.4 HG13 ILE 83 - HA LEU 132 far 0 98 0 - 6.1-8.3 QE MET 68 - HA LYS 34 far 0 46 0 - 6.9-12.2 HG3 PRO 12 - HA LEU 26 far 0 47 0 - 8.2-21.8 HG2 PRO 12 - HA LEU 26 far 0 52 0 - 8.6-21.4 HB2 MET 59 - HA LEU 26 far 0 31 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 4472 from aliabs.peaks (1.38, 4.08, 57.69 ppm; 4.36 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 132 + HA LEU 132 OK 100 100 100 100 3.3-3.8 3.7=100 HB2 ARG 35 + HA LYS 34 OK 27 37 80 90 5.2-6.2 10797/3.0=52...(22) HB2 ARG 35 - HA LEU 26 poor 20 28 70 - 2.0-9.6 HB3 LEU 39 - HA LEU 26 far 6 56 10 - 5.5-10.1 HG2 LYS 36 - HA LYS 34 far 2 42 5 - 4.6-8.1 HB2 LEU 69 - HA LEU 26 far 0 54 0 - 6.2-10.3 HB2 ARG 109 - HA LEU 132 far 0 96 0 - 6.8-10.6 HG2 LYS 36 - HA LEU 26 far 0 33 0 - 7.2-12.2 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 7.5-10.1 HB VAL 82 - HA LEU 132 far 0 93 0 - 7.7-9.0 HG LEU 116 - HA LEU 26 far 0 31 0 - 8.5-13.7 HG LEU 116 - HA LYS 34 far 0 41 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 4473 from aliabs.peaks (0.41, 4.08, 57.69 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 132 + HA LEU 132 OK 100 100 100 100 3.5-4.1 3.8=100 HG3 LYS 123 - HA LYS 34 far 0 56 0 - 6.7-19.6 QG2 VAL 82 - HA LEU 132 far 0 63 0 - 7.3-9.2 Violated in 2 structures by 0.00 A. Peak 4474 from aliabs.peaks (0.60, 4.08, 57.69 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 132 + HA LEU 132 OK 100 100 100 100 1.7-2.8 4511=100, 8755/8748=59...(23) QD1 LEU 66 - HA LEU 26 far 3 56 5 - 4.6-8.6 QG1 VAL 71 - HA LEU 26 far 0 53 0 - 6.5-10.1 QG1 VAL 71 - HA LYS 34 far 0 67 0 - 6.7-14.7 QD1 LEU 66 - HA LYS 34 far 0 70 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 4477 from aliabs.peaks (1.54, 4.08, 57.69 ppm; 3.71 A): 3 out of 15 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.9-3.5 4586=100, 9628/4511=67...(17) HB2 LEU 29 + HA LEU 26 OK 37 55 75 88 3.3-7.0 3.0/9769=38...(18) HB3 LEU 79 + HA LEU 132 OK 36 97 45 84 4.3-7.0 10298/4511=27...(17) HB2 LYS 123 - HA LYS 34 far 2 44 5 - 5.0-20.1 HG2 ARG 109 - HA LEU 132 far 0 73 0 - 6.7-11.2 HG3 PRO 57 - HA LEU 26 far 0 41 0 - 7.3-13.2 HB2 LEU 29 - HA LYS 34 far 0 69 0 - 8.4-14.5 HG3 ARG 55 - HA LEU 26 far 0 41 0 - 8.8-17.1 HG3 LYS 85 - HA LEU 132 far 0 98 0 - 9.2-12.2 HB2 LYS 123 - HA LEU 26 far 0 34 0 - 9.4-16.0 HG3 ARG 145 - HA LEU 132 far 0 63 0 - 9.6-22.6 HD2 LYS 85 - HA LEU 132 far 0 63 0 - 9.7-13.5 HG2 ARG 145 - HA LEU 132 far 0 63 0 - 9.8-23.1 HG2 LYS 93 - HA LEU 26 far 0 56 0 - 9.9-16.3 HD2 LYS 76 - HA LEU 132 far 0 99 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 4479 from aliabs.peaks (4.08, 1.26, 40.08 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 PRO 118 + HB2 LEU 132 OK 60 96 65 97 2.1-8.0 4503/3.2=37, 4487/1.8=35...(21) Violated in 0 structures by 0.00 A. Peak 4480 from aliabs.peaks (1.26, 1.26, 40.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB2 LEU 132 OK 100 100 - 100 Peak 4481 from aliabs.peaks (1.94, 1.26, 40.08 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 132 + HB2 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 118 + HB2 LEU 132 OK 28 99 30 94 2.4-8.9 3.0/4479=21...(25) HB ILE 136 - HB2 LEU 132 far 10 100 10 - 5.3-7.4 HG13 ILE 83 - HB2 LEU 132 far 0 98 0 - 6.4-9.1 HB3 GLU 122 - HB2 LEU 132 far 0 93 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4482 from aliabs.peaks (1.38, 1.26, 40.08 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 82 - HB2 LEU 132 far 0 93 0 - 7.0-10.4 HB2 ARG 109 - HB2 LEU 132 far 0 96 0 - 7.5-11.7 HB3 ARG 49 - HB2 LEU 132 far 0 95 0 - 7.7-12.6 HG2 ARG 49 - HB2 LEU 132 far 0 85 0 - 9.0-14.6 HG LEU 116 - HB2 LEU 132 far 0 68 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4483 from aliabs.peaks (0.41, 1.26, 40.08 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.1-2.6 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 63 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 4484 from aliabs.peaks (0.60, 1.26, 40.08 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + HB2 LEU 132 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 66 - HB2 LEU 132 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4487 from aliabs.peaks (4.08, 1.94, 40.08 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 118 + HB3 LEU 132 OK 84 96 90 97 3.1-7.2 4503/3.2=39, 4479/1.8=31...(22) Violated in 0 structures by 0.00 A. Peak 4488 from aliabs.peaks (1.26, 1.94, 40.08 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4489 from aliabs.peaks (1.94, 1.94, 40.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 132 + HB3 LEU 132 OK 100 100 - 100 Peak 4490 from aliabs.peaks (1.38, 1.94, 40.08 ppm; 4.48 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 109 - HB3 LEU 132 far 0 96 0 - 7.3-11.4 HB3 ARG 49 - HB3 LEU 132 far 0 95 0 - 7.5-12.0 HB VAL 82 - HB3 LEU 132 far 0 93 0 - 8.2-10.6 HG2 ARG 49 - HB3 LEU 132 far 0 85 0 - 9.1-13.3 HG LEU 116 - HB3 LEU 132 far 0 68 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 4491 from aliabs.peaks (0.41, 1.94, 40.08 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.7 3.2=100 QG2 VAL 82 - HB3 LEU 132 far 0 63 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 4492 from aliabs.peaks (0.60, 1.94, 40.08 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 66 - HB3 LEU 132 far 0 100 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 4495 from aliabs.peaks (4.08, 1.38, 26.96 ppm; 4.95 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 132 + HG LEU 132 OK 100 100 100 100 3.3-3.8 3.7=100 HD3 PRO 118 + HG LEU 132 OK 89 96 95 98 2.5-6.9 4503/2.1=44, 4487/3.0=30...(26) HD3 PRO 118 + HG2 ARG 49 OK 41 51 80 99 4.8-7.9 ~10983=47, ~11511=39...(24) HA PRO 52 - HG2 ARG 49 poor 16 32 50 - 5.6-8.0 HA VAL 53 - HG2 ARG 49 far 0 57 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4496 from aliabs.peaks (1.26, 1.38, 26.96 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 132 - HG2 ARG 49 far 0 57 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 4497 from aliabs.peaks (1.94, 1.38, 26.96 ppm; 3.97 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 136 + HG LEU 132 OK 95 100 95 100 3.5-5.5 2.5/9688=67, 9682/2.1=53...(36) HB2 PRO 118 - HG LEU 132 poor 20 99 20 - 3.7-9.8 HB2 PRO 118 - HG2 ARG 49 poor 11 55 20 - 4.6-10.1 HG13 ILE 83 - HG LEU 132 far 0 98 0 - 5.5-8.4 HB3 GLU 122 - HG2 ARG 49 far 0 49 0 - 7.8-11.5 HG2 PRO 52 - HG2 ARG 49 far 0 57 0 - 7.8-10.0 HB3 PRO 52 - HG2 ARG 49 far 0 57 0 - 7.8-10.4 HB ILE 136 - HG2 ARG 49 far 0 57 0 - 8.7-16.0 HB3 LEU 132 - HG2 ARG 49 far 0 57 0 - 9.1-13.3 HB2 ARG 140 - HG2 ARG 49 far 0 52 0 - 9.2-19.3 HB3 GLU 122 - HG LEU 132 far 0 93 0 - 9.3-13.9 HB2 ARG 140 - HG LEU 132 far 0 97 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 4498 from aliabs.peaks (1.38, 1.38, 26.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 132 + HG LEU 132 OK 100 100 - 100 HG2 ARG 49 + HG2 ARG 49 OK 42 42 - 100 Peak 4499 from aliabs.peaks (0.41, 1.38, 26.96 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 132 - HG2 ARG 49 far 0 57 0 - 7.0-10.0 QG2 VAL 82 - HG LEU 132 far 0 63 0 - 8.3-10.1 HG3 LYS 123 - HG2 ARG 49 far 0 45 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 4500 from aliabs.peaks (0.60, 1.38, 26.96 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 66 - HG LEU 132 far 0 100 0 - 9.2-11.6 QD1 LEU 132 - HG2 ARG 49 far 0 57 0 - 9.4-12.3 QD1 LEU 66 - HG2 ARG 49 far 0 57 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 4503 from aliabs.peaks (4.08, 0.41, 25.33 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 132 + QD2 LEU 132 OK 100 100 100 100 3.5-4.1 3.8=95, 4511/2.1=84...(22) HD3 PRO 118 + QD2 LEU 132 OK 84 96 100 88 1.6-4.7 4.6/9570=33, 4487/3.2=16...(21) HA PRO 52 - QD2 LEU 132 far 0 68 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4504 from aliabs.peaks (1.26, 0.41, 25.33 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 4505 from aliabs.peaks (1.94, 0.41, 25.33 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.7 3.2=100 HB2 PRO 118 + QD2 LEU 132 OK 25 99 30 85 2.0-6.9 3.0/4503=23...(27) HB ILE 136 - QD2 LEU 132 far 10 100 10 - 4.9-6.2 HG13 ILE 83 - QD2 LEU 132 far 5 98 5 - 4.7-6.6 HB3 GLU 122 - QD2 LEU 132 far 0 93 0 - 6.6-10.1 QE MET 68 - QD2 LEU 132 far 0 76 0 - 9.6-11.8 HB2 ARG 140 - QD2 LEU 132 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4506 from aliabs.peaks (1.38, 0.41, 25.33 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD2 LEU 132 far 0 96 0 - 4.8-8.3 HG LEU 116 - QD2 LEU 132 far 0 68 0 - 5.5-7.2 HB VAL 82 - QD2 LEU 132 far 0 93 0 - 6.1-7.6 HB3 ARG 49 - QD2 LEU 132 far 0 95 0 - 6.3-8.7 HG2 ARG 49 - QD2 LEU 132 far 0 85 0 - 7.0-10.0 HB2 LEU 69 - QD2 LEU 132 far 0 99 0 - 7.7-10.6 HD3 LYS 76 - QD2 LEU 132 far 0 89 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 4507 from aliabs.peaks (0.41, 0.41, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 132 + QD2 LEU 132 OK 100 100 - 100 Peak 4508 from aliabs.peaks (0.60, 0.41, 25.33 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 132 + QD2 LEU 132 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 66 - QD2 LEU 132 far 0 100 0 - 6.4-8.4 QG1 VAL 71 - QD2 LEU 132 far 0 99 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 4511 from aliabs.peaks (4.08, 0.60, 23.67 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QD1 LEU 132 OK 100 100 100 100 1.7-2.8 4474=100, 8748/8755=58...(23) HD3 PRO 118 - QD1 LEU 132 poor 19 96 20 - 3.9-7.2 Violated in 0 structures by 0.00 A. Peak 4512 from aliabs.peaks (1.26, 0.60, 23.67 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 LEU 87 - QD1 LEU 132 far 0 60 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 4513 from aliabs.peaks (1.94, 0.60, 23.67 ppm; 3.59 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-3.2 3.2=100 HB ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.3-4.3 2.5/9685=79, 2.1/9683=60...(33) HG13 ILE 83 + QD1 LEU 132 OK 93 98 95 99 3.3-5.1 2.1/10004=87...(23) HB2 PRO 118 - QD1 LEU 132 far 10 99 10 - 4.4-9.1 HB2 ARG 140 - QD1 LEU 132 far 0 97 0 - 8.2-9.1 HB2 LYS 86 - QD1 LEU 132 far 0 90 0 - 9.0-10.9 HB3 GLU 122 - QD1 LEU 132 far 0 93 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 4514 from aliabs.peaks (1.38, 0.60, 23.67 ppm; 3.35 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QD1 LEU 132 far 10 96 10 - 3.5-7.2 HB VAL 82 - QD1 LEU 132 far 0 93 0 - 5.2-6.7 HG LEU 116 - QD1 LEU 132 far 0 68 0 - 7.4-8.7 HD3 LYS 76 - QD1 LEU 132 far 0 89 0 - 8.1-11.7 HB3 ARG 49 - QD1 LEU 132 far 0 95 0 - 8.3-10.7 HB2 LEU 69 - QD1 LEU 132 far 0 99 0 - 8.5-11.2 HG2 LYS 86 - QD1 LEU 132 far 0 95 0 - 9.1-10.8 HG2 ARG 49 - QD1 LEU 132 far 0 85 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 4515 from aliabs.peaks (0.41, 0.60, 23.67 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 82 - QD1 LEU 132 far 0 63 0 - 5.4-7.0 HG3 LYS 123 - QD1 LEU 132 far 0 89 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 4516 from aliabs.peaks (0.60, 0.60, 23.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + QD1 LEU 132 OK 100 100 - 100 Peak 4519 from aliabs.peaks (3.84, 3.84, 58.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + HA GLN 133 OK 100 100 - 100 Peak 4520 from aliabs.peaks (2.14, 3.84, 58.15 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 118 - HA GLN 133 far 10 100 10 - 3.4-11.2 Violated in 0 structures by 0.00 A. Peak 4521 from aliabs.peaks (2.14, 3.84, 58.15 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 133 + HA GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 118 - HA GLN 133 far 10 100 10 - 3.4-11.2 Violated in 0 structures by 0.00 A. Peak 4522 from aliabs.peaks (2.42, 3.84, 58.15 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.1-2.9 4.0=87, 3.5/7703=49...(25) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.3-3.9 4.0=87, 3.5/7703=49...(25) HB3 PRO 118 - HA GLN 133 far 10 99 10 - 3.2-11.5 QE MET 46 - HA GLN 133 far 0 100 0 - 6.8-12.1 Violated in 0 structures by 0.00 A. Peak 4523 from aliabs.peaks (2.42, 3.84, 58.15 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 133 + HA GLN 133 OK 100 100 100 100 2.1-2.9 4.0=87, 3.5/7703=49...(25) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.3-3.9 4.0=87, 3.5/7703=49...(25) HB3 PRO 118 - HA GLN 133 far 10 100 10 - 3.2-11.5 QE MET 46 - HA GLN 133 far 0 100 0 - 6.8-12.1 Violated in 0 structures by 0.00 A. Peak 4528 from aliabs.peaks (1.93, 3.84, 58.15 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 136 + HA GLN 133 OK 100 100 100 100 2.3-3.0 4602=85, 2.5/9618=64...(23) HB3 LEU 132 + HA GLN 133 OK 54 100 55 98 3.9-5.6 7680/2.8=46...(16) HB2 PRO 118 - HA GLN 133 far 5 100 5 - 4.8-11.3 HG13 ILE 83 - HA GLN 133 far 0 99 0 - 6.7-10.0 HB2 ARG 140 - HA GLN 133 far 0 99 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 4529 from aliabs.peaks (4.57, 2.14, 27.86 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: HA ASN 130 + HB3 GLN 133 OK 100 100 100 100 2.8-5.3 8179/2.9=87, 7674/4.0=81...(8) * HA ASN 130 + HB2 GLN 133 OK 100 100 100 100 3.1-4.7 8179/2.9=87, 7674/4.0=81...(9) Violated in 0 structures by 0.00 A. Peak 4531 from aliabs.peaks (3.84, 2.14, 27.86 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 118 - HB2 GLN 133 poor 19 95 20 - 3.0-9.5 HD2 PRO 118 - HB3 GLN 133 far 9 94 10 - 4.6-10.2 HA THR 110 - HB2 GLN 133 far 0 71 0 - 7.1-11.2 HA THR 110 - HB3 GLN 133 far 0 71 0 - 8.4-12.0 HA3 GLY 50 - HB2 GLN 133 far 0 83 0 - 8.9-13.4 HB2 SER 127 - HB2 GLN 133 far 0 100 0 - 9.3-11.5 HB2 SER 127 - HB3 GLN 133 far 0 100 0 - 9.4-11.5 HA3 GLY 50 - HB3 GLN 133 far 0 83 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 4532 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Peak 4533 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 Reference assignment not found: HB3 GLN 133 - HB2 GLN 133 Peak 4534 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 99 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 99 10 - 3.5-10.7 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4535 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 100 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 100 10 - 3.5-10.7 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4539 from aliabs.peaks (4.57, 2.14, 27.86 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 130 + HB3 GLN 133 OK 100 100 100 100 2.8-5.3 8179/2.9=87, 7674/4.0=81...(8) HA ASN 130 + HB2 GLN 133 OK 100 100 100 100 3.1-4.7 8179/2.9=87, 7674/4.0=81...(9) Violated in 0 structures by 0.00 A. Peak 4541 from aliabs.peaks (3.84, 2.14, 27.86 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 118 - HB2 GLN 133 poor 19 94 20 - 3.0-9.5 HD2 PRO 118 - HB3 GLN 133 far 9 95 10 - 4.6-10.2 HA THR 110 - HB2 GLN 133 far 0 71 0 - 7.1-11.2 HA THR 110 - HB3 GLN 133 far 0 71 0 - 8.4-12.0 HA3 GLY 50 - HB2 GLN 133 far 0 83 0 - 8.9-13.4 HB2 SER 127 - HB2 GLN 133 far 0 100 0 - 9.3-11.5 HB2 SER 127 - HB3 GLN 133 far 0 100 0 - 9.4-11.5 HA3 GLY 50 - HB3 GLN 133 far 0 83 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 4542 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Reference assignment not found: HB2 GLN 133 - HB3 GLN 133 Peak 4543 from aliabs.peaks (2.14, 2.14, 27.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + HB3 GLN 133 OK 100 100 - 100 HB2 GLN 133 + HB2 GLN 133 OK 100 100 - 100 Peak 4544 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 99 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 99 10 - 3.5-10.7 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4545 from aliabs.peaks (2.42, 2.14, 27.86 ppm; 3.88 A): 4 out of 8 assignments used, quality = 1.00: HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 * HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 PRO 118 - HB2 GLN 133 far 10 100 10 - 2.8-10.3 HB3 PRO 118 - HB3 GLN 133 far 10 100 10 - 3.5-10.7 QE MET 46 - HB2 GLN 133 far 0 100 0 - 7.2-12.0 QE MET 46 - HB3 GLN 133 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 4550 from aliabs.peaks (3.84, 2.42, 33.16 ppm; 3.72 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.1-2.9 4.0=81, 7703/3.5=47...(25) * HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-3.9 4.0=81, 7703/3.5=47...(25) HA3 GLY 50 - HG3 GLN 47 far 8 81 10 - 5.0-8.5 HD2 PRO 118 - HG2 GLN 133 far 5 95 5 - 4.3-10.9 HD2 PRO 118 - HG3 GLN 133 far 5 94 5 - 4.4-11.3 HA3 GLY 50 - HG2 GLN 47 far 0 81 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 71 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 71 0 - 7.6-11.8 HB2 SER 127 - HG3 GLN 133 far 0 100 0 - 9.1-13.1 HA3 GLY 50 - HG2 GLN 133 far 0 83 0 - 9.2-13.2 HD2 PRO 118 - HG3 GLN 47 far 0 93 0 - 9.6-13.4 HD2 PRO 118 - HG2 GLN 47 far 0 93 0 - 9.7-14.1 HB2 SER 127 - HG2 GLN 133 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4551 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 10 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 PRO 118 - HG2 GLN 133 far 10 100 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 10 100 10 - 4.3-12.9 HB VAL 53 - HG2 GLN 47 far 0 93 0 - 5.0-10.7 HB VAL 53 - HG3 GLN 47 far 0 93 0 - 6.7-10.9 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 4552 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 10 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HG3 PRO 118 - HG2 GLN 133 far 10 100 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 10 100 10 - 4.3-12.9 HB VAL 53 - HG2 GLN 47 far 0 91 0 - 5.0-10.7 HB VAL 53 - HG3 GLN 47 far 0 91 0 - 6.7-10.9 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 4553 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Peak 4554 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 47 + HG2 GLN 47 OK 99 99 - 100 HG3 GLN 47 + HG3 GLN 47 OK 99 99 - 100 Reference assignment not found: HG3 GLN 133 - HG2 GLN 133 Peak 4559 from aliabs.peaks (3.84, 2.42, 33.16 ppm; 3.72 A): 2 out of 16 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.1-2.9 4.0=81, 7703/3.5=47...(25) HA GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-3.9 4.0=81, 7703/3.5=47...(25) HA3 GLY 50 - HG3 GLN 47 far 8 80 10 - 5.0-8.5 HA LEU 66 - HG3 GLN 25 far 5 53 10 - 4.7-12.0 HD2 PRO 118 - HG3 GLN 133 far 5 95 5 - 4.4-11.3 HD2 PRO 118 - HG2 GLN 133 far 5 94 5 - 4.3-10.9 HA LYS 36 - HG3 GLN 25 far 2 41 5 - 4.7-13.0 HA3 GLY 50 - HG2 GLN 47 far 0 80 0 - 5.6-8.8 HA THR 110 - HG3 GLN 133 far 0 71 0 - 6.0-10.3 HA THR 110 - HG2 GLN 133 far 0 71 0 - 7.6-11.8 HA MET 68 - HG3 GLN 25 far 0 41 0 - 7.7-12.4 HB2 SER 127 - HG3 GLN 133 far 0 100 0 - 9.1-13.1 HA3 GLY 50 - HG2 GLN 133 far 0 83 0 - 9.2-13.2 HD2 PRO 118 - HG3 GLN 47 far 0 92 0 - 9.6-13.4 HD2 PRO 118 - HG2 GLN 47 far 0 92 0 - 9.7-14.1 HB2 SER 127 - HG2 GLN 133 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4560 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 13 assignments used, quality = 1.00: * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HG LEU 29 - HG3 GLN 25 poor 11 46 25 - 2.3-9.1 HG3 PRO 118 - HG2 GLN 133 far 10 100 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 10 100 10 - 4.3-12.9 HB VAL 53 - HG2 GLN 47 far 0 92 0 - 5.0-10.7 HB VAL 53 - HG3 GLN 47 far 0 92 0 - 6.7-10.9 HG2 GLN 111 - HG3 GLN 25 far 0 45 0 - 8.8-17.6 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.2-14.4 HB VAL 53 - HG3 GLN 25 far 0 47 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 4561 from aliabs.peaks (2.14, 2.42, 33.16 ppm; 3.22 A): 4 out of 13 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.8 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 29 - HG3 GLN 25 poor 12 47 25 - 2.3-9.1 HG3 PRO 118 - HG2 GLN 133 far 10 100 10 - 3.8-12.3 HG3 PRO 118 - HG3 GLN 133 far 10 100 10 - 4.3-12.9 HB VAL 53 - HG2 GLN 47 far 0 90 0 - 5.0-10.7 HB VAL 53 - HG3 GLN 47 far 0 90 0 - 6.7-10.9 HG2 GLN 111 - HG3 GLN 25 far 0 43 0 - 8.8-17.6 HG3 PRO 118 - HG2 GLN 47 far 0 99 0 - 9.1-13.9 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.2-14.4 HB VAL 53 - HG3 GLN 25 far 0 46 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 4562 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 25 + HG3 GLN 25 OK 38 38 - 100 Reference assignment not found: HG2 GLN 133 - HG3 GLN 133 Peak 4563 from aliabs.peaks (2.42, 2.42, 33.16 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG3 GLN 133 + HG3 GLN 133 OK 100 100 - 100 HG2 GLN 133 + HG2 GLN 133 OK 100 100 - 100 HG3 GLN 47 + HG3 GLN 47 OK 98 98 - 100 HG2 GLN 47 + HG2 GLN 47 OK 98 98 - 100 HG3 GLN 25 + HG3 GLN 25 OK 40 40 - 100 Peak 4568 from aliabs.peaks (4.21, 4.21, 54.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + HA ALA 134 OK 100 100 - 100 Peak 4569 from aliabs.peaks (1.48, 4.21, 54.28 ppm; 2.56 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 134 + HA ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 114 - HA ALA 134 far 0 99 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 4572 from aliabs.peaks (2.69, 4.21, 54.28 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HA ALA 134 OK 100 100 100 100 2.8-3.5 4651=100, 1.8/4573=80...(11) HB2 ASN 84 - HA ALA 134 far 0 60 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4573 from aliabs.peaks (2.76, 4.21, 54.28 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + HA ALA 134 OK 100 100 100 100 2.7-4.3 4657=96, 1.8/4651=72...(12) HG3 MET 113 - HA ALA 134 far 0 97 0 - 7.9-10.5 HE2 LYS 114 - HA ALA 134 far 0 100 0 - 8.7-16.0 Violated in 7 structures by 0.14 A. Peak 4574 from aliabs.peaks (4.14, 1.48, 17.85 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.98: * HA GLU 131 + QB ALA 134 OK 98 100 100 98 2.4-3.2 4439=78, 7711/4575=36...(11) Violated in 4 structures by 0.04 A. Peak 4576 from aliabs.peaks (4.21, 1.48, 17.85 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4577 from aliabs.peaks (1.48, 1.48, 17.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 134 + QB ALA 134 OK 100 100 - 100 Peak 4580 from aliabs.peaks (4.26, 4.26, 54.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 135 + HA ALA 135 OK 100 100 - 100 HA LEU 95 + HA LEU 95 OK 68 68 - 100 Peak 4581 from aliabs.peaks (1.54, 4.26, 54.53 ppm; 2.88 A): 1 out of 13 assignments used, quality = 1.00: * QB ALA 135 + HA ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 29 - HA LEU 95 far 4 77 5 - 3.5-9.9 HG3 ARG 145 - HA ALA 135 far 0 63 0 - 4.8-19.8 HG3 PRO 57 - HA LEU 95 far 0 59 0 - 5.8-14.2 HG2 ARG 145 - HA ALA 135 far 0 63 0 - 6.0-20.1 HG2 ARG 109 - HA ALA 135 far 0 73 0 - 6.2-10.5 HD2 LYS 76 - HA LEU 95 far 0 75 0 - 7.4-15.3 HG3 LYS 76 - HA LEU 95 far 0 76 0 - 7.6-13.8 HG3 LYS 85 - HA ALA 135 far 0 98 0 - 7.8-12.1 HG2 LYS 93 - HA LEU 95 far 0 77 0 - 8.2-9.6 HD2 LYS 85 - HA ALA 135 far 0 63 0 - 8.3-13.4 HB3 LEU 79 - HA ALA 135 far 0 97 0 - 8.7-11.7 HB3 LEU 79 - HA LEU 95 far 0 71 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 4584 from aliabs.peaks (4.00, 4.26, 54.53 ppm; 4.19 A): 3 out of 8 assignments used, quality = 1.00: HB3 SER 138 + HA ALA 135 OK 99 100 100 99 3.0-4.6 9721/2.1=81...(13) * HB2 SER 138 + HA ALA 135 OK 91 100 95 96 3.5-5.8 ~9721=55, 4.0/4583=47...(12) HA LEU 69 + HA LEU 95 OK 26 71 45 81 3.2-9.3 9066/4.0=50, 8468/3.9=19...(12) HA VAL 63 - HA LEU 95 far 0 47 0 - 7.0-13.0 HA MET 113 - HA LEU 95 far 0 77 0 - 8.7-18.7 HB3 SER 127 - HA ALA 135 far 0 100 0 - 9.4-12.7 HA MET 113 - HA ALA 135 far 0 100 0 - 9.4-12.8 HA LYS 114 - HA ALA 135 far 0 100 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4585 from aliabs.peaks (4.00, 4.26, 54.53 ppm; 4.19 A): 3 out of 8 assignments used, quality = 1.00: * HB3 SER 138 + HA ALA 135 OK 99 100 100 99 3.0-4.6 9721/2.1=81...(13) HB2 SER 138 + HA ALA 135 OK 91 100 95 96 3.5-5.8 ~9721=55, 4.0/4583=47...(12) HA LEU 69 + HA LEU 95 OK 26 72 45 81 3.2-9.3 9066/4.0=51, 8468/3.9=19...(12) HA VAL 63 - HA LEU 95 far 0 49 0 - 7.0-13.0 HA MET 113 - HA LEU 95 far 0 77 0 - 8.7-18.7 HB3 SER 127 - HA ALA 135 far 0 100 0 - 9.4-12.7 HA MET 113 - HA ALA 135 far 0 100 0 - 9.4-12.8 HA LYS 114 - HA ALA 135 far 0 100 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4586 from aliabs.peaks (4.08, 1.54, 18.21 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 132 + QB ALA 135 OK 100 100 100 100 2.9-3.5 4511/9628=53, 4477=51...(18) HD3 PRO 118 - QB ALA 135 far 0 96 0 - 7.0-10.5 Violated in 2 structures by 0.01 A. Peak 4588 from aliabs.peaks (4.26, 1.54, 18.21 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 135 + QB ALA 135 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 138 - QB ALA 135 far 0 99 0 - 6.6-7.3 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 4589 from aliabs.peaks (1.54, 1.54, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 135 + QB ALA 135 OK 100 100 - 100 Peak 4592 from aliabs.peaks (3.71, 3.71, 64.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 136 + HA ILE 136 OK 100 100 - 100 Peak 4593 from aliabs.peaks (1.93, 3.71, 64.37 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 136 + HA ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HG13 ILE 83 + HA ILE 136 OK 42 99 45 94 3.8-7.2 1.8/9692=45...(22) HB2 ARG 140 - HA ILE 136 far 5 99 5 - 4.9-6.7 HB3 LEU 132 - HA ILE 136 far 0 100 0 - 6.9-9.1 HB2 LYS 86 - HA ILE 136 far 0 95 0 - 8.1-13.3 HB2 PRO 118 - HA ILE 136 far 0 100 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 4594 from aliabs.peaks (0.89, 3.71, 64.37 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HA ILE 136 OK 100 100 100 100 2.3-2.5 4612=100, 4617/4636=52...(34) QG2 ILE 83 + HA ILE 136 OK 48 60 90 88 1.7-5.1 3.2/9692=24, 10658=18...(23) QG2 VAL 80 - HA ILE 136 far 0 96 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 4595 from aliabs.peaks (1.00, 3.71, 64.37 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 136 + HA ILE 136 OK 100 100 100 100 2.2-2.9 4620=90, 2.3/4612=78...(24) QD2 LEU 69 - HA ILE 136 far 0 87 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 4596 from aliabs.peaks (1.67, 3.71, 64.37 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 2.5-3.7 3.7=82, 2.3/4612=78...(29) HG2 ARG 140 + HA ILE 136 OK 94 96 100 98 3.5-4.5 11574/4612=40, ~11575=28...(37) HB2 ARG 145 - HA ILE 136 far 5 100 5 - 3.0-16.3 HB2 LYS 114 - HA ILE 136 far 0 90 0 - 7.0-13.0 HG3 ARG 141 - HA ILE 136 far 0 90 0 - 7.9-10.8 Violated in 1 structures by 0.00 A. Peak 4597 from aliabs.peaks (0.78, 3.71, 64.37 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 2.7-4.0 4636=100, 4617/4612=68...(28) QD1 LEU 79 - HA ILE 136 far 0 76 0 - 5.4-7.4 QD2 LEU 108 - HA ILE 136 far 0 89 0 - 7.0-11.2 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 7.8-11.6 QG2 VAL 73 - HA ILE 136 far 0 100 0 - 8.2-10.2 Violated in 18 structures by 0.46 A. Peak 4600 from aliabs.peaks (2.83, 3.71, 64.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 2.6-4.6 4687=71, 1.8/4695=56...(21) HB3 ASN 139 + HA ILE 136 OK 72 73 100 99 2.5-5.0 1.8/4687=63, 4.0/7787=49...(19) HE3 LYS 114 - HA ILE 136 far 10 99 10 - 3.7-13.6 Violated in 0 structures by 0.00 A. Peak 4601 from aliabs.peaks (2.80, 3.71, 64.37 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASN 139 + HA ILE 136 OK 100 100 100 100 2.5-5.0 1.8/4687=62, 4695=57...(20) HB2 ASN 139 + HA ILE 136 OK 73 73 100 99 2.6-4.6 1.8/4695=54, 4.0/7787=48...(21) HE3 LYS 114 - HA ILE 136 far 9 90 10 - 3.7-13.6 HB3 ASN 84 - HA ILE 136 far 0 97 0 - 7.4-11.2 HG3 GLN 111 - HA ILE 136 far 0 85 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 4602 from aliabs.peaks (3.84, 1.93, 37.90 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + HB ILE 136 OK 100 100 100 100 2.3-3.0 9618/2.5=79, 9617/2.1=79...(23) HA THR 110 - HB ILE 136 poor 14 71 20 - 4.6-7.2 HD2 PRO 118 - HB ILE 136 far 5 95 5 - 4.8-11.3 HB2 SER 127 - HB ILE 136 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 4604 from aliabs.peaks (3.71, 1.93, 37.90 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB ILE 136 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 107 - HB ILE 136 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 4605 from aliabs.peaks (1.93, 1.93, 37.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 136 + HB ILE 136 OK 100 100 - 100 Peak 4606 from aliabs.peaks (0.89, 1.93, 37.90 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + HB ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 83 + HB ILE 136 OK 38 60 65 98 3.6-6.7 4638/2.5=20, 4594/3.0=20...(38) QG2 VAL 80 - HB ILE 136 far 0 96 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 4607 from aliabs.peaks (1.00, 1.93, 37.90 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 136 + HB ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 QD2 LEU 69 - HB ILE 136 far 0 87 0 - 8.7-12.0 QG2 VAL 53 - HB ILE 136 far 0 68 0 - 9.3-14.8 QD1 LEU 116 - HB ILE 136 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4608 from aliabs.peaks (1.67, 1.93, 37.90 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 140 + HB ILE 136 OK 96 96 100 100 3.1-5.2 11574/2.1=77, ~11575=62...(37) HB2 ARG 145 - HB ILE 136 far 5 100 5 - 5.1-15.6 HB2 LYS 114 - HB ILE 136 far 0 90 0 - 7.4-11.0 HG3 ARG 141 - HB ILE 136 far 0 90 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 4609 from aliabs.peaks (0.78, 1.93, 37.90 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + HB ILE 136 OK 100 100 100 100 2.0-2.4 2.5=100 QD1 LEU 79 - HB ILE 136 far 0 76 0 - 5.9-7.9 QD2 LEU 108 - HB ILE 136 far 0 89 0 - 8.4-12.3 QG2 VAL 73 - HB ILE 136 far 0 100 0 - 8.8-11.1 QD1 LEU 108 - HB ILE 136 far 0 97 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 4612 from aliabs.peaks (3.71, 0.89, 16.73 ppm; 2.85 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.3-2.5 3.2=71, 4636/4617=48...(33) HA THR 107 - QG2 ILE 101 far 0 68 0 - 5.1-8.6 HA LEU 108 - QG2 ILE 56 far 0 33 0 - 5.4-7.7 HA LEU 108 - QG2 ILE 101 far 0 38 0 - 5.5-10.5 HA THR 107 - QG2 ILE 136 far 0 100 0 - 6.0-9.0 HA THR 107 - QG2 ILE 56 far 0 60 0 - 7.4-9.7 HA LEU 108 - QG2 ILE 136 far 0 65 0 - 7.5-9.7 HA ILE 91 - QG2 ILE 101 far 0 68 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 4613 from aliabs.peaks (1.93, 0.89, 16.73 ppm; 2.64 A): 3 out of 24 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 140 + QG2 ILE 136 OK 91 99 100 92 3.2-4.0 4718/11575=26...(45) HB3 PRO 98 + QG2 ILE 101 OK 22 57 40 96 2.0-6.9 ~9141=11, ~10182=11...(55) HB2 MET 59 - QG2 ILE 101 poor 14 45 30 - 1.9-6.6 HG13 ILE 83 - QG2 ILE 136 far 5 99 5 - 3.9-7.8 HG3 PRO 12 - QG2 ILE 101 far 3 62 5 - 1.9-16.3 HG2 PRO 12 - QG2 ILE 101 far 3 61 5 - 3.5-15.4 HB3 MET 11 - QG2 ILE 101 far 0 34 0 - 4.7-17.5 HG3 PRO 12 - QG2 ILE 56 far 0 54 0 - 4.8-14.3 HB2 MET 59 - QG2 ILE 56 far 0 39 0 - 4.9-7.4 HG2 PRO 12 - QG2 ILE 56 far 0 53 0 - 5.2-14.7 HB2 LYS 61 - QG2 ILE 101 far 0 47 0 - 5.4-10.2 HB3 LEU 132 - QG2 ILE 136 far 0 100 0 - 5.6-7.8 HB3 MET 11 - QG2 ILE 56 far 0 30 0 - 7.5-15.3 QE MET 68 - QG2 ILE 56 far 0 44 0 - 7.7-11.1 HB2 PRO 118 - QG2 ILE 136 far 0 100 0 - 7.7-12.3 HB3 PRO 98 - QG2 ILE 56 far 0 50 0 - 7.7-10.9 HB2 LYS 86 - QG2 ILE 101 far 0 61 0 - 8.0-12.8 HB2 LYS 34 - QG2 ILE 56 far 0 31 0 - 8.1-15.3 HB2 ARG 89 - QG2 ILE 101 far 0 69 0 - 8.3-12.2 HB2 LYS 86 - QG2 ILE 136 far 0 95 0 - 8.3-13.1 HB2 LYS 61 - QG2 ILE 56 far 0 41 0 - 8.4-11.0 HG2 PRO 52 - QG2 ILE 136 far 0 100 0 - 9.1-14.8 HB3 PRO 52 - QG2 ILE 136 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 4614 from aliabs.peaks (0.89, 0.89, 16.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QG2 ILE 136 OK 100 100 - 100 QG2 ILE 101 + QG2 ILE 101 OK 69 69 - 100 QG2 ILE 56 + QG2 ILE 56 OK 60 60 - 100 Peak 4615 from aliabs.peaks (1.00, 0.89, 16.73 ppm; 2.80 A): 1 out of 12 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-3.2 2.3=100 QD2 LEU 69 - QG2 ILE 56 poor 9 47 20 - 3.6-6.4 QD1 LEU 116 - QG2 ILE 56 far 0 60 0 - 4.7-7.7 QG2 VAL 53 - QG2 ILE 56 far 0 35 0 - 5.0-8.0 QD1 LEU 29 - QG2 ILE 56 far 0 38 0 - 5.0-8.1 HB2 LEU 39 - QG2 ILE 56 far 0 41 0 - 5.0-10.2 QD2 LEU 69 - QG2 ILE 101 far 0 54 0 - 6.4-10.9 QG2 VAL 53 - QG2 ILE 136 far 0 68 0 - 6.6-11.7 QD2 LEU 69 - QG2 ILE 136 far 0 87 0 - 6.7-9.2 QD1 LEU 116 - QG2 ILE 136 far 0 100 0 - 7.5-9.8 QD1 LEU 29 - QG2 ILE 101 far 0 43 0 - 9.1-14.6 QD1 LEU 116 - QG2 ILE 101 far 0 68 0 - 9.6-14.5 Violated in 15 structures by 0.21 A. Peak 4616 from aliabs.peaks (1.67, 0.89, 16.73 ppm; 3.03 A): 3 out of 24 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 1.9-3.1 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 95 96 100 99 1.8-2.6 1.8/11575=46, 11574=37...(44) HB2 PRO 57 + QG2 ILE 56 OK 47 57 90 91 4.0-4.6 8263=20, 2.3/11020=19...(30) HG LEU 97 - QG2 ILE 101 poor 19 55 35 - 1.7-8.1 HB2 ARG 145 - QG2 ILE 136 far 10 100 10 - 2.5-12.4 HB3 LEU 26 - QG2 ILE 56 far 7 44 15 - 4.2-8.6 HG LEU 26 - QG2 ILE 56 far 6 39 15 - 2.2-8.1 HB2 LYS 114 - QG2 ILE 136 far 5 90 5 - 4.2-8.7 HB2 PRO 57 - QG2 ILE 101 far 0 65 0 - 4.6-10.4 HB2 LEU 95 - QG2 ILE 56 far 0 61 0 - 4.6-10.9 HB2 LYS 114 - QG2 ILE 56 far 0 50 0 - 6.1-9.9 HB2 MET 68 - QG2 ILE 56 far 0 60 0 - 6.3-10.7 HG LEU 97 - QG2 ILE 56 far 0 48 0 - 6.4-12.3 HG3 ARG 141 - QG2 ILE 136 far 0 90 0 - 6.8-9.2 HG2 ARG 89 - QG2 ILE 101 far 0 69 0 - 7.1-12.1 HD3 LYS 93 - QG2 ILE 101 far 0 69 0 - 7.3-14.3 HB2 LEU 95 - QG2 ILE 101 far 0 69 0 - 7.4-11.7 HB2 ARG 145 - QG2 ILE 101 far 0 69 0 - 8.0-22.3 HD3 LYS 93 - QG2 ILE 56 far 0 61 0 - 8.6-13.9 HB2 LEU 95 - QG2 ILE 136 far 0 100 0 - 8.9-17.9 HB2 ARG 145 - QG2 ILE 56 far 0 61 0 - 9.0-23.2 HB VAL 71 - QG2 ILE 56 far 0 61 0 - 9.5-13.1 HG2 ARG 124 - QG2 ILE 56 far 0 54 0 - 9.8-15.8 HB2 PRO 57 - QG2 ILE 136 far 0 98 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 4617 from aliabs.peaks (0.78, 0.89, 16.73 ppm; 2.50 A): 1 out of 22 assignments used, quality = 1.00: * QD1 ILE 136 + QG2 ILE 136 OK 100 100 100 100 1.9-3.2 4638=75, 4636/4612=32...(40) QD2 LEU 95 - QG2 ILE 56 far 6 42 15 - 3.7-8.2 QD1 LEU 108 - QG2 ILE 101 far 6 63 10 - 3.8-6.9 QD2 LEU 108 - QG2 ILE 101 far 3 55 5 - 3.8-8.4 QD1 LEU 79 - QG2 ILE 136 far 0 76 0 - 5.5-6.8 QD1 LEU 108 - QG2 ILE 56 far 0 55 0 - 6.0-8.2 QD2 LEU 108 - QG2 ILE 56 far 0 48 0 - 6.0-8.5 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 6.1-10.0 QD2 LEU 108 - QG2 ILE 136 far 0 89 0 - 6.2-9.5 QD2 LEU 95 - QG2 ILE 101 far 0 49 0 - 6.2-9.6 QD2 LEU 72 - QG2 ILE 56 far 0 51 0 - 7.1-11.6 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 7.3-9.2 QG2 VAL 73 - QG2 ILE 56 far 0 61 0 - 8.0-10.7 QD1 LEU 79 - QG2 ILE 56 far 0 39 0 - 8.6-12.0 QD2 LEU 72 - QG2 ILE 101 far 0 58 0 - 8.7-13.9 QD1 LEU 72 - QG2 ILE 56 far 0 59 0 - 8.8-12.0 QG2 VAL 73 - QG2 ILE 101 far 0 69 0 - 9.2-11.9 QD2 LEU 95 - QG2 ILE 136 far 0 81 0 - 9.3-14.3 QD1 ILE 136 - QG2 ILE 101 far 0 69 0 - 9.5-15.4 QD1 ILE 136 - QG2 ILE 56 far 0 61 0 - 9.7-12.6 QG2 THR 74 - QG2 ILE 56 far 0 38 0 - 9.7-15.2 QD1 LEU 79 - QG2 ILE 101 far 0 45 0 - 9.8-14.0 Violated in 13 structures by 0.19 A. Peak 4620 from aliabs.peaks (3.71, 1.00, 28.66 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-2.9 4595=100, 4612/2.3=83...(24) HA THR 107 - HG12 ILE 136 far 0 100 0 - 8.1-11.6 HA LEU 108 - HG12 ILE 136 far 0 65 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 4621 from aliabs.peaks (1.93, 1.00, 28.66 ppm; 4.03 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 HG13 ILE 83 + HG12 ILE 136 OK 80 99 80 100 2.8-7.0 2.1/10021=74, ~10003=54...(31) HB3 LEU 132 - HG12 ILE 136 poor 20 100 20 - 5.1-7.7 HB2 ARG 140 - HG12 ILE 136 far 0 99 0 - 6.4-8.4 HB2 PRO 118 - HG12 ILE 136 far 0 100 0 - 7.7-13.9 HB2 LYS 86 - HG12 ILE 136 far 0 95 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 4622 from aliabs.peaks (0.89, 1.00, 28.66 ppm; 3.50 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-3.2 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 56 60 95 99 1.8-5.8 3.1/10021=45...(29) QG2 VAL 80 + HG12 ILE 136 OK 25 96 35 74 4.7-6.4 9984/10021=41...(6) QD1 LEU 64 - HG12 ILE 136 far 0 68 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 4623 from aliabs.peaks (1.00, 1.00, 28.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG12 ILE 136 OK 100 100 - 100 Peak 4624 from aliabs.peaks (1.67, 1.00, 28.66 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG12 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 145 - HG12 ILE 136 far 5 100 5 - 4.6-17.8 HG2 ARG 140 - HG12 ILE 136 far 5 96 5 - 4.5-6.2 HB2 LYS 114 - HG12 ILE 136 far 0 90 0 - 6.6-11.6 Violated in 0 structures by 0.00 A. Peak 4625 from aliabs.peaks (0.78, 1.00, 28.66 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 79 - HG12 ILE 136 poor 16 76 40 51 4.0-6.0 ~9685=11, 10420/10342=11...(14) QD2 LEU 108 - HG12 ILE 136 far 0 89 0 - 6.5-10.5 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 6.9-9.0 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 7.2-10.8 QG2 THR 74 - HG12 ILE 136 far 0 73 0 - 9.5-12.4 QD2 LEU 95 - HG12 ILE 136 far 0 81 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4628 from aliabs.peaks (3.71, 1.67, 28.66 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.5-3.7 3.7=98, 4595/1.8=84...(29) HA ILE 91 + HD3 LYS 93 OK 21 94 35 64 3.3-9.1 7082/3078=32...(10) HA THR 107 - HG13 ILE 136 far 0 100 0 - 6.8-12.2 HA LEU 108 - HG13 ILE 136 far 0 65 0 - 7.8-10.9 HA LEU 108 - HD3 LYS 93 far 0 58 0 - 9.9-15.0 Violated in 1 structures by 0.00 A. Peak 4629 from aliabs.peaks (1.93, 1.67, 28.66 ppm; 4.12 A): 2 out of 23 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.5-3.0 2.9=100 HG13 ILE 83 + HG13 ILE 136 OK 70 99 70 100 2.6-7.3 2.1/10023=82...(29) QE MET 68 - HD3 LYS 93 poor 19 74 25 - 4.2-10.5 HB3 LEU 132 - HG13 ILE 136 far 15 100 15 - 4.6-7.7 HB2 ARG 89 - HD3 LYS 93 far 9 95 10 - 3.8-11.1 HB2 MET 59 - HD3 LYS 93 far 3 68 5 - 5.3-14.8 HB3 PRO 98 - HD3 LYS 93 lone 0 82 30 1 3.2-15.0 HG3 PRO 12 - HD3 LYS 93 far 0 88 0 - 5.8-26.1 HG2 PRO 12 - HD3 LYS 93 far 0 87 0 - 6.1-24.3 HB2 ARG 140 - HG13 ILE 136 far 0 99 0 - 6.9-7.7 HB2 PRO 118 - HG13 ILE 136 far 0 100 0 - 6.9-13.8 HG2 PRO 52 - HD3 LYS 48 far 0 91 0 - 7.0-11.5 HG2 PRO 52 - HD2 LYS 48 far 0 95 0 - 7.2-11.3 HB3 PRO 52 - HD2 LYS 48 far 0 95 0 - 7.3-11.6 HB2 PRO 118 - HD2 LYS 48 far 0 94 0 - 7.3-14.7 HB3 PRO 52 - HD3 LYS 48 far 0 92 0 - 7.5-11.3 HB3 MET 11 - HD3 LYS 93 far 0 53 0 - 7.8-23.3 HB2 PRO 118 - HD3 LYS 48 far 0 91 0 - 8.0-14.5 HB3 GLU 122 - HD3 LYS 48 far 0 77 0 - 8.5-13.8 HB2 LYS 86 - HG13 ILE 136 far 0 95 0 - 8.6-14.9 HB2 LYS 61 - HD3 LYS 93 far 0 70 0 - 9.0-19.5 HB3 GLU 122 - HD2 LYS 48 far 0 81 0 - 9.3-14.4 HB2 LYS 86 - HD3 LYS 93 far 0 87 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 4630 from aliabs.peaks (0.89, 1.67, 28.66 ppm; 3.39 A): 2 out of 12 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.9-3.1 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 56 60 95 99 2.6-6.2 3.1/10023=46...(30) QD1 LEU 97 - HD3 LYS 93 poor 19 95 20 - 4.0-8.8 QD1 ILE 101 - HD3 LYS 93 far 10 95 10 - 3.9-13.5 QG2 VAL 80 - HG13 ILE 136 far 0 96 0 - 5.0-7.2 QD1 LEU 64 - HD3 LYS 93 far 0 60 0 - 6.8-11.0 HB2 LEU 64 - HD3 LYS 93 far 0 63 0 - 6.8-15.7 QG2 ILE 101 - HD3 LYS 93 far 0 95 0 - 7.3-14.3 HB3 LEU 42 - HD2 LYS 48 far 0 63 0 - 8.4-11.3 QG2 ILE 56 - HD3 LYS 93 far 0 94 0 - 8.6-13.9 QD1 LEU 64 - HG13 ILE 136 far 0 68 0 - 8.6-12.0 HB3 LEU 42 - HD3 LYS 48 far 0 59 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 4631 from aliabs.peaks (1.00, 1.67, 28.66 ppm; 3.37 A): 1 out of 10 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 29 - HD3 LYS 93 far 0 65 0 - 5.8-10.8 QG2 VAL 53 - HD2 LYS 48 far 0 61 0 - 6.4-11.0 QD2 LEU 69 - HG13 ILE 136 far 0 87 0 - 6.7-10.1 QD2 LEU 69 - HD3 LYS 93 far 0 79 0 - 7.5-13.5 QG2 VAL 53 - HD3 LYS 48 far 0 57 0 - 7.8-10.9 QD1 LEU 116 - HG13 ILE 136 far 0 100 0 - 7.9-10.1 QG2 VAL 53 - HG13 ILE 136 far 0 68 0 - 8.2-13.6 QD1 LEU 116 - HD3 LYS 48 far 0 91 0 - 9.0-13.9 QD1 LEU 116 - HD3 LYS 93 far 0 94 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 4632 from aliabs.peaks (1.67, 1.67, 28.66 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 136 + HG13 ILE 136 OK 100 100 - 100 HD2 LYS 48 + HD2 LYS 48 OK 95 95 - 100 HD3 LYS 93 + HD3 LYS 93 OK 95 95 - 100 HD3 LYS 48 + HD3 LYS 48 OK 90 90 - 100 Peak 4633 from aliabs.peaks (0.78, 1.67, 28.66 ppm; 3.13 A): 1 out of 15 assignments used, quality = 1.00: * QD1 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HD3 LYS 93 poor 17 84 20 - 2.1-9.8 QD1 LEU 72 - HD3 LYS 93 poor 12 93 40 32 2.5-9.3 10173/3063=18...(6) QD2 LEU 95 - HD3 LYS 93 far 11 72 15 - 4.2-9.2 QD1 LEU 79 - HG13 ILE 136 far 8 76 10 - 4.4-6.2 QD1 LEU 108 - HD3 LYS 93 far 0 89 0 - 4.7-10.8 QD2 LEU 108 - HD3 LYS 93 far 0 80 0 - 5.5-12.4 QD2 LEU 108 - HG13 ILE 136 far 0 89 0 - 6.1-10.7 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 6.6-11.7 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 6.6-8.9 QG2 VAL 73 - HD3 LYS 93 far 0 95 0 - 6.8-11.8 QG2 THR 74 - HD3 LYS 93 far 0 65 0 - 8.6-16.5 QD1 LEU 79 - HD3 LYS 93 far 0 68 0 - 9.5-15.9 QD2 LEU 95 - HG13 ILE 136 far 0 81 0 - 9.5-15.8 QG2 THR 74 - HG13 ILE 136 far 0 73 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 4636 from aliabs.peaks (3.71, 0.78, 13.00 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.7-4.0 4597=84, 4612/4617=62...(28) HA LEU 108 - QD1 ILE 136 far 0 65 0 - 6.4-10.1 HA THR 107 - QD1 ILE 136 far 0 100 0 - 6.8-10.4 Violated in 19 structures by 0.64 A. Peak 4637 from aliabs.peaks (1.93, 0.78, 13.00 ppm; 2.90 A): 3 out of 7 assignments used, quality = 1.00: * HB ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.0-2.4 2.5=100 HB3 LEU 132 + QD1 ILE 136 OK 89 100 90 99 2.9-4.6 3.2/9685=45...(30) HG13 ILE 83 + QD1 ILE 136 OK 29 99 30 96 3.1-6.7 ~10003=24, ~10023=24...(33) HB2 PRO 118 - QD1 ILE 136 far 0 100 0 - 4.6-9.7 HB2 ARG 140 - QD1 ILE 136 far 0 99 0 - 6.4-7.0 HB2 LYS 86 - QD1 ILE 136 far 0 95 0 - 8.9-12.9 HB3 GLU 122 - QD1 ILE 136 far 0 89 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 4638 from aliabs.peaks (0.89, 0.78, 13.00 ppm; 2.50 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 1.9-3.2 4617=100, 4612/4636=32...(40) QG2 ILE 83 + QD1 ILE 136 OK 33 60 65 84 2.9-5.5 10319/9689=15...(23) QG2 VAL 80 - QD1 ILE 136 far 10 96 10 - 3.4-4.9 QD1 LEU 64 - QD1 ILE 136 far 0 68 0 - 7.4-10.5 QD1 LEU 97 - QD1 ILE 136 far 0 100 0 - 9.1-13.9 QG2 ILE 101 - QD1 ILE 136 far 0 100 0 - 9.5-15.4 QG2 ILE 56 - QD1 ILE 136 far 0 100 0 - 9.7-12.6 Violated in 12 structures by 0.12 A. Peak 4639 from aliabs.peaks (1.00, 0.78, 13.00 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 69 - QD1 ILE 136 far 0 87 0 - 5.1-8.5 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 6.2-8.3 QG2 VAL 53 - QD1 ILE 136 far 0 68 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 4640 from aliabs.peaks (1.67, 0.78, 13.00 ppm; 2.73 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 136 + QD1 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 140 - QD1 ILE 136 far 0 96 0 - 4.6-5.9 HB2 ARG 145 - QD1 ILE 136 far 0 100 0 - 5.5-14.8 HB2 LYS 114 - QD1 ILE 136 far 0 90 0 - 5.8-8.7 HB2 LEU 95 - QD1 ILE 136 far 0 100 0 - 8.8-16.3 HG3 ARG 141 - QD1 ILE 136 far 0 90 0 - 9.1-12.0 HG2 ARG 124 - QD1 ILE 136 far 0 96 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 4641 from aliabs.peaks (0.78, 0.78, 13.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 136 + QD1 ILE 136 OK 100 100 - 100 Peak 4644 from aliabs.peaks (4.47, 4.47, 56.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HA ASP 137 OK 100 100 - 100 Peak 4645 from aliabs.peaks (2.69, 4.47, 56.38 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HA ASP 137 OK 100 100 100 100 2.4-3.0 3.0=99, 7767/2.9=46...(12) Violated in 5 structures by 0.00 A. Peak 4646 from aliabs.peaks (2.76, 4.47, 56.38 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + HA ASP 137 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 114 - HA ASP 137 far 0 100 0 - 6.2-13.6 HG3 MET 113 - HA ASP 137 far 0 97 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 4649 from aliabs.peaks (1.93, 4.47, 56.38 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.2-3.8 4712=78, 7824/7814=54...(22) HB ILE 136 + HA ASP 137 OK 99 99 100 100 4.0-4.5 2.1/9679=70, 7761/2.9=63...(34) HG13 ILE 83 - HA ASP 137 far 0 100 0 - 8.5-12.0 HB3 LEU 132 - HA ASP 137 far 0 97 0 - 8.9-11.2 Violated in 1 structures by 0.00 A. Peak 4650 from aliabs.peaks (1.89, 4.47, 56.38 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 2.3-4.4 1.8/4712=79, 4722=71...(18) HB3 ARG 141 + HA ASP 137 OK 61 100 70 87 4.4-6.0 9717/10472=46, 4722=37...(10) HB2 ARG 144 - HA ASP 137 far 0 83 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 4651 from aliabs.peaks (4.21, 2.69, 40.38 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 2.8-3.5 4572=83, 4573/1.8=71...(11) HA ARG 141 - HB2 ASP 137 far 0 71 0 - 7.2-8.5 Violated in 5 structures by 0.01 A. Peak 4653 from aliabs.peaks (4.47, 2.69, 40.38 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ASP 137 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4654 from aliabs.peaks (2.69, 2.69, 40.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 137 + HB2 ASP 137 OK 100 100 - 100 Peak 4655 from aliabs.peaks (2.76, 2.69, 40.38 ppm; 2.52 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 137 + HB2 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 113 - HB2 ASP 137 far 0 97 0 - 7.1-11.3 HE2 LYS 114 - HB2 ASP 137 far 0 100 0 - 7.8-14.8 Violated in 0 structures by 0.00 A. Peak 4657 from aliabs.peaks (4.21, 2.76, 40.38 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 2.7-4.3 4573=100, 4651/1.8=74...(12) HA ARG 141 - HB3 ASP 137 far 0 71 0 - 6.3-8.6 Violated in 7 structures by 0.12 A. Peak 4659 from aliabs.peaks (4.47, 2.76, 40.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ASP 137 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 31 - HB3 ASP 16 far 0 51 0 - 9.3-25.9 Violated in 0 structures by 0.00 A. Peak 4660 from aliabs.peaks (2.69, 2.76, 40.38 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + HB3 ASP 137 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 13 - HB3 ASP 16 far 1 28 5 - 4.0-12.2 Violated in 0 structures by 0.00 A. Peak 4661 from aliabs.peaks (2.76, 2.76, 40.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 137 + HB3 ASP 137 OK 100 100 - 100 HB3 ASP 16 + HB3 ASP 16 OK 43 43 - 100 Peak 4664 from aliabs.peaks (4.27, 4.27, 60.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 138 + HA SER 138 OK 100 100 - 100 Peak 4665 from aliabs.peaks (4.00, 4.27, 60.21 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.9-3.0 3.0=84, 7781/2.9=23...(14) * HB2 SER 138 + HA SER 138 OK 95 100 100 95 2.5-2.8 3.0=84, 7781/2.9=22...(13) Violated in 0 structures by 0.00 A. Peak 4666 from aliabs.peaks (4.00, 4.27, 60.21 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.9-3.0 3.0=84, 7781/2.9=23...(14) HB2 SER 138 + HA SER 138 OK 95 100 100 95 2.5-2.8 3.0=84, 7781/2.9=22...(13) Violated in 0 structures by 0.00 A. Peak 4668 from aliabs.peaks (4.26, 4.00, 62.89 ppm; 3.09 A): 3 out of 16 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.5-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.9-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 85 100 95 89 3.0-4.6 2.1/9721=46...(12) ! HA ALA 135 - HB2 SER 138 poor 16 100 20 81 3.5-5.8 ~9721=29, 4583/4.0=24...(11) HB THR 102 - HB2 SER 103 far 0 23 0 - 5.1-7.3 HB THR 99 - HB3 SER 100 far 0 75 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 95 0 - 6.6-9.5 HB THR 102 - HB3 SER 100 far 0 39 0 - 7.6-10.4 HB THR 92 - HB3 SER 100 far 0 70 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 94 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.7-8.3 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.8 HA GLU 142 - HB2 SER 103 far 0 41 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 43 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 46 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 29 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4670 from aliabs.peaks (4.27, 4.00, 62.89 ppm; 3.09 A): 3 out of 17 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.5-2.8 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 89 99 100 89 3.0-4.6 2.1/9721=46...(12) HA ALA 135 - HB2 SER 138 poor 20 99 20 - 3.5-5.8 HB THR 99 - HB3 SER 100 far 0 77 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 85 0 - 6.6-9.5 HA ARG 140 - HB2 SER 103 far 0 25 0 - 6.7-17.6 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.5-8.0 HB THR 92 - HB3 SER 100 far 0 62 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 85 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.7-8.3 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.8-8.4 HA ARG 141 - HB3 SER 138 far 0 57 0 - 7.9-8.8 HA GLU 142 - HB2 SER 103 far 0 35 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 37 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 48 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 21 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4671 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 65 65 - 100 HB2 SER 103 + HB2 SER 103 OK 39 39 - 100 Peak 4672 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 67 67 - 100 HB2 SER 103 + HB2 SER 103 OK 40 40 - 100 Reference assignment not found: HB3 SER 138 - HB2 SER 138 Peak 4674 from aliabs.peaks (4.26, 4.00, 62.89 ppm; 3.09 A): 3 out of 16 assignments used, quality = 1.00: HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.9-3.0 3.0=100 HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.5-2.8 3.0=100 * HA ALA 135 + HB3 SER 138 OK 89 100 100 89 3.0-4.6 2.1/9721=46...(12) HA ALA 135 - HB2 SER 138 poor 20 100 20 - 3.5-5.8 HB THR 102 - HB2 SER 103 far 0 24 0 - 5.1-7.3 HB THR 99 - HB3 SER 100 far 0 78 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 94 0 - 6.6-9.5 HB THR 102 - HB3 SER 100 far 0 41 0 - 7.6-10.4 HB THR 92 - HB3 SER 100 far 0 74 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 95 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.7-8.3 HA ARG 141 - HB3 SER 138 far 0 73 0 - 7.9-8.8 HA GLU 142 - HB2 SER 103 far 0 44 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 46 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 49 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 31 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4676 from aliabs.peaks (4.27, 4.00, 62.89 ppm; 3.10 A): 3 out of 17 assignments used, quality = 1.00: * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.5-2.8 3.0=100 HA ALA 135 + HB3 SER 138 OK 89 99 100 89 3.0-4.6 2.1/9721=46...(12) HA ALA 135 - HB2 SER 138 poor 20 99 20 - 3.5-5.8 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.3-6.7 HA GLU 142 - HB2 SER 138 far 0 85 0 - 6.6-9.5 HA ARG 140 - HB2 SER 103 far 0 27 0 - 6.7-17.6 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.5-8.0 HB THR 92 - HB3 SER 100 far 0 65 0 - 7.6-11.2 HA GLU 142 - HB3 SER 138 far 0 85 0 - 7.7-10.4 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.7-8.3 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.8-8.4 HA ARG 141 - HB3 SER 138 far 0 57 0 - 7.9-8.8 HA GLU 142 - HB2 SER 103 far 0 37 0 - 8.3-19.1 HB THR 92 - HB2 SER 103 far 0 39 0 - 8.6-11.6 HB THR 99 - HB2 SER 103 far 0 50 0 - 8.7-15.4 HA ARG 141 - HB2 SER 103 far 0 23 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 4677 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 68 68 - 100 HB2 SER 103 + HB2 SER 103 OK 42 42 - 100 Reference assignment not found: HB2 SER 138 - HB3 SER 138 Peak 4678 from aliabs.peaks (4.00, 4.00, 62.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 SER 138 + HB3 SER 138 OK 100 100 - 100 HB2 SER 138 + HB2 SER 138 OK 100 100 - 100 HB3 SER 100 + HB3 SER 100 OK 70 70 - 100 HB2 SER 103 + HB2 SER 103 OK 43 43 - 100 Peak 4681 from aliabs.peaks (4.65, 4.65, 54.54 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ASN 139 + HA ASN 139 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 42 42 - 100 HA ARG 124 + HA ARG 124 OK 35 35 - 100 Peak 4682 from aliabs.peaks (2.83, 4.65, 54.54 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASN 139 + HA ASN 139 OK 100 100 100 100 2.5-3.0 3.0=99, 3.5/7808=31...(17) HB3 ASN 139 + HA ASN 139 OK 73 73 100 100 2.3-3.0 3.0=99, 3.5/7808=31...(14) HE3 LYS 114 - HA ASN 139 far 0 99 0 - 6.8-18.1 HB3 ASP 41 - HA ARG 124 far 0 24 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 4683 from aliabs.peaks (2.80, 4.65, 54.54 ppm; 2.98 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASN 139 + HA ASN 139 OK 99 100 100 99 2.3-3.0 3.0=95, 3.5/7808=30...(15) HB2 ASN 139 + HA ASN 139 OK 73 73 100 99 2.5-3.0 3.0=95, 3.5/7808=30...(15) HE3 LYS 114 - HA ASN 139 far 0 90 0 - 6.8-18.1 HB3 ASN 84 - HA ASN 139 far 0 97 0 - 7.2-15.1 HB3 TYR 119 - HA ARG 124 far 0 33 0 - 7.3-10.1 HB3 ASN 84 - HA LEU 87 far 0 42 0 - 9.3-10.8 HB3 ASP 41 - HA ARG 124 far 0 49 0 - 9.6-14.1 HG3 GLN 111 - HA ASN 139 far 0 85 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 4687 from aliabs.peaks (3.71, 2.83, 39.01 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 2.6-4.6 7787/4.0=61, 4600=58...(21) HA THR 107 - HB2 ASN 139 far 0 100 0 - 8.4-10.7 Violated in 1 structures by 0.00 A. Peak 4689 from aliabs.peaks (4.65, 2.83, 39.01 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 16 - HB3 ASN 54 far 0 64 0 - 6.4-20.1 HA GLN 111 - HB3 ASN 54 far 0 59 0 - 7.4-13.1 HA GLN 111 - HB2 ASN 139 far 0 96 0 - 8.1-13.5 HA MET 11 - HB3 ASN 54 far 0 38 0 - 9.2-25.9 HA ASP 32 - HB2 ASP 40 far 0 82 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 4690 from aliabs.peaks (2.83, 2.83, 39.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 139 + HB2 ASN 139 OK 100 100 - 100 HB2 ASP 40 + HB2 ASP 40 OK 83 83 - 100 HB3 ASN 54 + HB3 ASN 54 OK 53 53 - 100 Peak 4691 from aliabs.peaks (2.80, 2.83, 39.01 ppm; diagonal): 2 out of 2 assignments used, quality = 0.88: HB2 ASN 139 + HB2 ASN 139 OK 73 73 - 100 HB2 ASP 40 + HB2 ASP 40 OK 56 56 - 100 Reference assignment not found: HB3 ASN 139 - HB2 ASN 139 Peak 4695 from aliabs.peaks (3.71, 2.80, 39.01 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HB3 ASN 139 OK 100 100 100 100 2.5-5.0 7787/4.0=68, 4601=58...(20) HA THR 107 - HB3 ASN 139 far 0 100 0 - 7.8-10.9 Violated in 1 structures by 0.00 A. Peak 4697 from aliabs.peaks (4.65, 2.80, 39.01 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 139 + HB3 ASN 139 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 111 - HB3 ASN 139 far 0 96 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 4698 from aliabs.peaks (2.83, 2.80, 39.01 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 ASN 139 + HB3 ASN 139 OK 73 73 - 100 Reference assignment not found: HB2 ASN 139 - HB3 ASN 139 Peak 4699 from aliabs.peaks (2.80, 2.80, 39.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 139 + HB3 ASN 139 OK 100 100 - 100 Peak 4704 from aliabs.peaks (4.29, 4.29, 57.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 140 + HA ARG 140 OK 100 100 - 100 Peak 4705 from aliabs.peaks (1.93, 4.29, 57.11 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.0 3.0=84, 1.8/4724=44...(38) HB ILE 136 - HA ARG 140 far 0 99 0 - 6.1-7.4 HG13 ILE 83 - HA ARG 140 far 0 100 0 - 8.4-12.9 HG2 PRO 52 - HA ARG 140 far 0 97 0 - 9.5-21.0 HB2 LYS 86 - HA ARG 140 far 0 100 0 - 9.7-18.2 Violated in 18 structures by 0.16 A. Peak 4706 from aliabs.peaks (1.89, 4.29, 57.11 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 144 - HA ARG 140 far 4 83 5 - 4.1-10.4 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.5-5.8 Violated in 1 structures by 0.00 A. Peak 4707 from aliabs.peaks (1.65, 4.29, 57.11 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.8 1.8/4708=66, 4733=57...(31) HB2 ARG 145 - HA ARG 140 far 14 93 15 - 3.3-10.4 HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.9-7.8 HB2 LYS 114 - HA ARG 140 far 0 100 0 - 6.1-14.7 HG13 ILE 136 - HA ARG 140 far 0 96 0 - 6.6-8.6 Violated in 8 structures by 0.27 A. Peak 4708 from aliabs.peaks (1.74, 4.29, 57.11 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + HA ARG 140 OK 100 100 100 100 2.4-3.8 1.8/4707=70, 4742=59...(26) HB3 ARG 144 - HA ARG 140 far 10 97 10 - 3.5-9.0 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 6.3-12.6 HB2 ARG 49 - HA ARG 140 far 0 100 0 - 7.4-19.2 Violated in 12 structures by 0.32 A. Peak 4709 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.9-4.7 2.9/4707=74, 2.9/4708=73...(35) HD3 ARG 140 + HA ARG 140 OK 100 100 100 100 3.1-4.5 2.9/4707=74, 2.9/4708=73...(35) HD3 ARG 144 - HA ARG 140 far 10 65 15 - 3.9-10.6 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.2-8.3 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.4-8.4 HB3 TYR 117 - HA ARG 140 far 0 100 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 4710 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.9-4.7 2.9/4707=74, 2.9/4708=73...(35) * HD3 ARG 140 + HA ARG 140 OK 100 100 100 100 3.1-4.5 2.9/4707=74, 2.9/4708=73...(35) HD3 ARG 144 - HA ARG 140 far 10 65 15 - 3.9-10.6 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 6.2-8.3 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 6.4-8.4 HB3 TYR 117 - HA ARG 140 far 0 100 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 4712 from aliabs.peaks (4.47, 1.93, 30.10 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 2.2-3.8 7814/7824=63...(22) Violated in 0 structures by 0.00 A. Peak 4714 from aliabs.peaks (4.29, 1.93, 30.10 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 99 99 100 100 2.3-2.7 2.3=100 HA SER 138 - HB2 ARG 140 far 0 65 0 - 5.3-7.2 HA ARG 49 - HB2 PRO 118 far 0 64 0 - 5.9-12.0 HA ARG 49 - HB2 ARG 140 far 0 65 0 - 7.8-18.8 HA3 GLY 78 - HB2 PRO 118 far 0 90 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 4715 from aliabs.peaks (1.93, 1.93, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HB2 ARG 140 OK 100 100 - 100 HB2 PRO 118 + HB2 PRO 118 OK 99 99 - 100 Peak 4716 from aliabs.peaks (1.89, 1.93, 30.10 ppm; 2.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 4.1-12.5 HB3 ARG 141 - HB2 ARG 140 far 0 100 0 - 4.5-6.2 HB3 LYS 48 - HB2 PRO 118 far 0 87 0 - 7.1-12.9 HB2 LYS 48 - HB2 PRO 118 far 0 74 0 - 7.7-13.9 Violated in 0 structures by 0.00 A. Peak 4717 from aliabs.peaks (1.65, 1.93, 30.10 ppm; 2.97 A): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 141 - HB2 ARG 140 poor 13 63 20 - 4.2-6.8 HB2 ARG 145 - HB2 ARG 140 far 5 93 5 - 4.0-12.0 HG13 ILE 136 - HB2 ARG 140 far 0 96 0 - 6.9-7.7 HG13 ILE 136 - HB2 PRO 118 far 0 94 0 - 6.9-13.8 HD2 LYS 48 - HB2 PRO 118 far 0 95 0 - 7.3-14.7 HD3 LYS 48 - HB2 PRO 118 far 0 85 0 - 8.0-14.5 HB2 LYS 114 - HB2 ARG 140 far 0 100 0 - 8.3-13.8 HG2 ARG 124 - HB2 PRO 118 far 0 100 0 - 9.1-12.3 Violated in 2 structures by 0.00 A. Peak 4718 from aliabs.peaks (1.74, 1.93, 30.10 ppm; 2.80 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=87, 4728/1.8=70...(49) HB2 ARG 49 - HB2 PRO 118 far 10 99 10 - 4.3-10.1 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.1-11.3 HB2 ARG 49 - HB2 ARG 140 far 0 100 0 - 6.5-17.1 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 7.1-13.5 HB3 GLU 81 - HB2 PRO 118 far 0 93 0 - 9.6-18.0 Violated in 6 structures by 0.02 A. Peak 4719 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.0-4.1 3.4=100 * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.1-4.1 3.4=100 HB3 TYR 117 - HB2 PRO 118 poor 20 99 20 - 4.5-6.9 HD3 ARG 141 - HB2 ARG 140 far 15 97 15 - 4.2-7.5 HD3 ARG 144 - HB2 ARG 140 far 10 65 15 - 2.2-11.2 HD2 ARG 141 - HB2 ARG 140 far 9 93 10 - 4.5-7.6 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 8.0-12.0 HD2 ARG 140 - HB2 PRO 118 far 0 100 0 - 9.4-17.4 HB3 TYR 117 - HB2 ARG 140 far 0 100 0 - 9.6-14.3 HD3 ARG 124 - HB2 PRO 118 far 0 99 0 - 9.6-13.2 Violated in 1 structures by 0.00 A. Peak 4720 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.0-4.1 3.4=100 HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.1-4.1 3.4=100 HB3 TYR 117 - HB2 PRO 118 poor 20 99 20 - 4.5-6.9 HD3 ARG 141 - HB2 ARG 140 far 15 97 15 - 4.2-7.5 HD3 ARG 144 - HB2 ARG 140 far 10 65 15 - 2.2-11.2 HD2 ARG 141 - HB2 ARG 140 far 9 93 10 - 4.5-7.6 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 8.0-12.0 HD2 ARG 140 - HB2 PRO 118 far 0 100 0 - 9.4-17.4 HB3 TYR 117 - HB2 ARG 140 far 0 100 0 - 9.6-14.3 HD3 ARG 124 - HB2 PRO 118 far 0 99 0 - 9.6-13.2 Violated in 1 structures by 0.00 A. Peak 4722 from aliabs.peaks (4.47, 1.89, 30.10 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 2.3-4.4 4712/1.8=74, 9703/2.9=56...(18) HA ASP 137 + HB3 ARG 141 OK 42 90 55 84 4.4-6.0 10472/9717=43, 4650=33...(10) Violated in 5 structures by 0.02 A. Peak 4724 from aliabs.peaks (4.29, 1.89, 30.10 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.3-3.0 4706=100, 4705/1.8=70...(37) HA SER 138 + HB3 ARG 141 OK 42 53 100 79 2.7-3.8 9717=28, 10469/1.8=22...(13) HA SER 138 - HB3 ARG 140 far 0 65 0 - 5.3-7.4 HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.5-5.8 HA ARG 49 - HB3 ARG 140 far 0 65 0 - 6.6-19.3 Violated in 0 structures by 0.00 A. Peak 4725 from aliabs.peaks (1.93, 1.89, 30.10 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.5-6.2 HB ILE 136 - HB3 ARG 140 far 0 99 0 - 5.5-6.7 HB ILE 136 - HB3 ARG 141 far 0 87 0 - 8.2-9.7 HG13 ILE 83 - HB3 ARG 140 far 0 100 0 - 9.5-13.7 HG2 PRO 52 - HB3 ARG 140 far 0 97 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 4726 from aliabs.peaks (1.89, 1.89, 30.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 140 + HB3 ARG 140 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 90 90 - 100 Peak 4727 from aliabs.peaks (1.65, 1.89, 30.10 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.2-2.9 2.8=100 HB2 ARG 145 - HB3 ARG 140 far 9 93 10 - 2.4-12.4 HG3 ARG 141 - HB3 ARG 140 far 6 63 10 - 3.9-8.0 HG2 ARG 140 - HB3 ARG 141 far 0 90 0 - 5.9-6.9 HG13 ILE 136 - HB3 ARG 140 far 0 96 0 - 7.2-8.3 HB2 LYS 114 - HB3 ARG 140 far 0 100 0 - 7.5-13.3 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 4728 from aliabs.peaks (1.74, 1.89, 30.10 ppm; 2.64 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.7-3.0 2.9=72, 4718/1.8=59...(43) HB3 ARG 144 - HB3 ARG 140 far 0 97 0 - 5.2-10.8 HB2 ARG 49 - HB3 ARG 140 far 0 100 0 - 5.5-17.5 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 5.5-11.1 HG3 ARG 140 - HB3 ARG 141 far 0 90 0 - 6.0-7.0 HB3 ARG 109 - HB3 ARG 140 far 0 87 0 - 7.0-14.0 Violated in 20 structures by 0.23 A. Peak 4729 from aliabs.peaks (3.22, 1.89, 30.10 ppm; 3.60 A): 4 out of 11 assignments used, quality = 1.00: * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-4.1 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-4.0 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 1.9-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 10 65 15 - 3.6-12.0 HD3 ARG 144 - HB3 ARG 141 far 8 53 15 - 4.7-12.6 HD3 ARG 141 - HB3 ARG 140 far 5 97 5 - 5.0-8.6 HD2 ARG 141 - HB3 ARG 140 far 5 93 5 - 5.0-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 7.7-8.8 HB3 TYR 117 - HB3 ARG 140 far 0 100 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 4730 from aliabs.peaks (3.22, 1.89, 30.10 ppm; 3.60 A): 4 out of 11 assignments used, quality = 1.00: HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-4.1 3.4=100 * HD3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 1.9-4.0 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 1.9-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 10 65 15 - 3.6-12.0 HD3 ARG 144 - HB3 ARG 141 far 8 53 15 - 4.7-12.6 HD3 ARG 141 - HB3 ARG 140 far 5 97 5 - 5.0-8.6 HD2 ARG 141 - HB3 ARG 140 far 5 93 5 - 5.0-8.8 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 7.7-8.8 HB3 TYR 117 - HB3 ARG 140 far 0 100 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 4733 from aliabs.peaks (4.29, 1.65, 27.04 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.4-3.8 4707=100, 4708/1.8=79...(31) HA ARG 89 + HG2 ARG 89 OK 75 77 100 97 2.3-3.6 2852=79, 2853/1.8=66...(7) HB THR 99 - HG2 ARG 89 far 7 46 15 - 3.9-11.7 HA SER 100 - HG2 ARG 89 far 0 77 0 - 5.2-12.2 HA SER 138 - HG2 ARG 140 far 0 65 0 - 5.8-7.4 HA ARG 49 - HG2 ARG 140 far 0 65 0 - 7.8-18.8 Violated in 0 structures by 0.00 A. Peak 4734 from aliabs.peaks (1.93, 1.65, 27.04 ppm; 3.09 A): 4 out of 13 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 89 + HG2 ARG 89 OK 79 79 100 100 2.2-2.9 2.8=100 HB ILE 136 + HG2 ARG 140 OK 53 99 55 98 3.1-5.2 2.1/11574=41, ~11575=29...(35) HB3 ARG 89 + HG2 ARG 89 OK 46 46 100 100 2.2-3.0 2.8=100 HB2 LYS 86 - HG2 ARG 89 far 0 79 0 - 4.9-10.3 HB ILE 101 - HG2 ARG 89 far 0 54 0 - 6.5-14.7 HG13 ILE 83 - HG2 ARG 140 far 0 100 0 - 7.0-11.6 HB3 LEU 132 - HG2 ARG 140 far 0 97 0 - 8.8-12.1 HB3 PRO 98 - HG2 ARG 89 far 0 52 0 - 9.4-13.6 HB2 LYS 86 - HG2 ARG 140 far 0 100 0 - 9.8-17.5 HB2 MET 59 - HG2 ARG 89 far 0 69 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 56 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 73 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4735 from aliabs.peaks (1.89, 1.65, 27.04 ppm; 3.13 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.2-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 4.7-10.1 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 5.5-11.2 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 5.9-6.9 HB ILE 101 - HG2 ARG 89 far 0 73 0 - 6.5-14.7 HB3 LYS 85 - HG2 ARG 89 far 0 48 0 - 8.2-10.9 HB2 MET 59 - HG2 ARG 89 far 0 60 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 71 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 54 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4736 from aliabs.peaks (1.65, 1.65, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 140 + HG2 ARG 140 OK 100 100 - 100 HG2 ARG 89 + HG2 ARG 89 OK 74 74 - 100 Peak 4737 from aliabs.peaks (1.74, 1.65, 27.04 ppm; 2.50 A): 2 out of 8 assignments used, quality = 1.00: * HG3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 89 + HG2 ARG 89 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 144 - HG2 ARG 140 far 0 97 0 - 4.4-10.1 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 4.9-11.7 HB2 ARG 49 - HG2 ARG 140 far 0 100 0 - 6.1-16.9 HB3 ARG 109 - HG2 ARG 89 far 0 64 0 - 8.8-15.2 HB2 LYS 85 - HG2 ARG 89 far 0 58 0 - 9.1-12.0 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 4738 from aliabs.peaks (3.22, 1.65, 27.04 ppm; 3.40 A): 3 out of 8 assignments used, quality = 1.00: HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.7-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 140 far 3 65 5 - 4.4-12.1 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 5.7-9.9 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 6.1-9.8 HB3 TYR 117 - HG2 ARG 140 far 0 100 0 - 7.4-13.1 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4739 from aliabs.peaks (3.22, 1.65, 27.04 ppm; 3.40 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.7-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 140 far 3 65 5 - 4.4-12.1 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 5.7-9.9 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 6.1-9.8 HB3 TYR 117 - HG2 ARG 140 far 0 100 0 - 7.4-13.1 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4742 from aliabs.peaks (4.29, 1.74, 27.04 ppm; 3.16 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.4-3.8 4708=100, 4707/1.8=73...(26) HA ARG 89 + HG3 ARG 89 OK 60 65 100 93 2.0-3.5 2853=61, 2852/1.8=56...(7) HB THR 99 - HG3 ARG 89 poor 9 37 25 - 2.4-10.1 HA SER 100 - HG3 ARG 89 far 0 65 0 - 5.0-10.8 HA SER 138 - HG3 ARG 140 far 0 65 0 - 6.1-7.0 HA ARG 49 - HG3 ARG 140 far 0 65 0 - 8.3-17.9 Violated in 0 structures by 0.00 A. Peak 4743 from aliabs.peaks (1.93, 1.74, 27.04 ppm; 2.82 A): 4 out of 12 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-2.9 4718=100, 1.8/4728=71...(43) HB ILE 136 + HG3 ARG 140 OK 70 99 75 95 2.8-4.8 2.1/11575=37, ~11574=22...(31) HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.2-3.0 2.8=100 HB3 ARG 89 + HG3 ARG 89 OK 37 37 100 100 2.6-2.9 2.8=100 HB ILE 101 - HG3 ARG 89 far 0 44 0 - 4.9-13.1 HB2 LYS 86 - HG3 ARG 89 far 0 67 0 - 4.9-10.2 HG13 ILE 83 - HG3 ARG 140 far 0 100 0 - 6.8-10.8 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 8.2-13.1 HB2 MET 59 - HG3 ARG 89 far 0 57 0 - 8.3-13.6 HB3 LEU 132 - HG3 ARG 140 far 0 97 0 - 8.7-11.4 HB3 LYS 24 - HG3 ARG 89 far 0 34 0 - 9.4-25.2 HG3 PRO 12 - HG3 ARG 89 far 0 67 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 4744 from aliabs.peaks (1.89, 1.74, 27.04 ppm; 2.90 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.7-3.0 4728=100, 1.8/4718=69...(39) HB3 ARG 89 + HG3 ARG 89 OK 65 65 100 100 2.6-2.9 2.8=100 HB3 LYS 93 - HG3 ARG 89 far 7 68 10 - 4.2-9.1 HB ILE 101 - HG3 ARG 89 far 0 61 0 - 4.9-13.1 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 5.1-12.2 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 6.0-7.0 HB2 MET 59 - HG3 ARG 89 far 0 49 0 - 8.3-13.6 HB3 LYS 85 - HG3 ARG 89 far 0 39 0 - 8.6-11.8 HB3 LYS 24 - HG3 ARG 89 far 0 66 0 - 9.4-25.2 Violated in 0 structures by 0.00 A. Peak 4745 from aliabs.peaks (1.65, 1.74, 27.04 ppm; 2.50 A): 2 out of 11 assignments used, quality = 1.00: * HG2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 89 + HG3 ARG 89 OK 62 62 100 100 1.8-1.8 1.8=100 HD3 LYS 93 - HG3 ARG 89 far 3 63 5 - 2.4-12.0 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 4.3-12.6 HG13 ILE 136 - HG3 ARG 140 far 0 96 0 - 4.7-6.0 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 4.8-10.8 HG3 ARG 141 - HG3 ARG 140 far 0 63 0 - 6.2-8.8 HB2 LYS 114 - HG3 ARG 140 far 0 100 0 - 6.9-12.0 HB3 LEU 64 - HG3 ARG 89 far 0 39 0 - 8.8-12.9 HB2 LEU 95 - HG3 ARG 89 far 0 62 0 - 9.2-14.0 HB2 ARG 145 - HG3 ARG 89 far 0 58 0 - 9.2-30.6 Violated in 0 structures by 0.00 A. Peak 4746 from aliabs.peaks (1.74, 1.74, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 140 + HG3 ARG 140 OK 100 100 - 100 HG3 ARG 89 + HG3 ARG 89 OK 57 57 - 100 Peak 4747 from aliabs.peaks (3.22, 1.74, 27.04 ppm; 3.28 A): 3 out of 8 assignments used, quality = 1.00: HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.4-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 3 65 5 - 4.6-12.3 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 5.7-9.3 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 6.3-9.3 HB3 TYR 117 - HG3 ARG 140 far 0 100 0 - 8.0-12.7 HA VAL 73 - HG3 ARG 89 far 0 56 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4748 from aliabs.peaks (3.22, 1.74, 27.04 ppm; 3.28 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.4-3.0 3.0=100 HD3 ARG 144 - HG3 ARG 140 far 3 65 5 - 4.6-12.3 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 5.7-9.3 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 6.3-9.3 HB3 TYR 117 - HG3 ARG 140 far 0 100 0 - 8.0-12.7 HA VAL 73 - HG3 ARG 89 far 0 56 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4751 from aliabs.peaks (4.29, 3.22, 43.34 ppm; 4.84 A): 5 out of 15 assignments used, quality = 1.00: * HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.9-4.7 4707/2.9=94, 4708/2.9=94...(35) HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.1-4.5 4707/2.9=94, 4708/2.9=94...(35) HA ARG 89 + HD3 ARG 89 OK 59 59 100 100 3.1-4.3 2853/3.0=85, 2852/3.0=85...(5) HA SER 138 + HD3 ARG 141 OK 51 54 100 94 2.7-6.3 9717/3.5=41...(10) HA SER 138 + HD2 ARG 141 OK 39 45 90 95 1.9-6.8 9717/3.5=41...(11) HB THR 99 - HD3 ARG 89 poor 10 33 30 - 3.7-10.4 HA SER 100 - HD3 ARG 89 far 9 59 15 - 5.2-12.1 HA ARG 140 - HD2 ARG 141 far 8 80 10 - 6.2-8.3 HA ARG 49 - HD3 ARG 140 far 3 65 5 - 5.4-18.3 HA THR 18 - HD2 ARG 55 far 2 44 5 - 6.3-23.2 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.4-8.4 HA ARG 49 - HD2 ARG 140 far 0 65 0 - 6.4-18.2 HA SER 138 - HD2 ARG 140 far 0 65 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 65 0 - 8.3-8.9 HA PRO 118 - HD2 ARG 140 far 0 100 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 4752 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 6 out of 29 assignments used, quality = 1.00: HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.0-4.1 3.4=100 * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.1-4.1 3.4=100 HB ILE 136 + HD2 ARG 140 OK 94 99 95 100 3.1-5.9 2.1/10503=44, ~11575=43...(28) HB ILE 136 + HD3 ARG 140 OK 89 99 90 100 4.2-6.7 ~11575=43, ~11574=42...(36) HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.0-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.0-3.3 3.5=100 HB2 ARG 140 - HD3 ARG 141 poor 18 91 20 - 4.2-7.5 HB2 ARG 140 - HD2 ARG 141 poor 16 80 20 - 4.5-7.6 HG3 PRO 12 - HD2 ARG 55 far 3 66 5 - 4.7-20.4 HG2 PRO 12 - HD2 ARG 55 far 0 47 0 - 5.8-20.8 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 5.9-9.9 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 6.9-13.5 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 100 0 - 7.2-13.0 HB ILE 136 - HD3 ARG 141 far 0 88 0 - 7.6-11.9 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 7.9-12.0 HB3 LYS 24 - HD2 ARG 55 far 0 33 0 - 8.1-19.4 HG2 PRO 52 - HD2 ARG 140 far 0 97 0 - 8.2-17.6 HG13 ILE 83 - HD3 ARG 140 far 0 100 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 97 0 - 8.7-12.7 HG2 PRO 52 - HD3 ARG 140 far 0 97 0 - 8.9-17.8 HB3 GLN 111 - HD2 ARG 140 far 0 60 0 - 9.3-13.6 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 9.3-14.1 HB2 PRO 118 - HD2 ARG 140 far 0 100 0 - 9.4-17.4 HB3 PRO 52 - HD2 ARG 140 far 0 97 0 - 9.5-17.5 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 9.6-14.4 HB3 LEU 132 - HD3 ARG 140 far 0 97 0 - 9.8-12.7 HB3 PRO 52 - HD3 ARG 140 far 0 97 0 - 9.8-17.8 HB3 GLN 111 - HD3 ARG 140 far 0 60 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4753 from aliabs.peaks (1.89, 3.22, 43.34 ppm; 4.35 A): 5 out of 24 assignments used, quality = 1.00: * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-4.1 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 1.9-4.0 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 1.9-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.0-3.3 3.5=100 HB3 ARG 140 - HD3 ARG 141 far 14 91 15 - 5.0-8.6 HB2 ARG 144 - HD3 ARG 140 far 8 83 10 - 3.1-13.3 HB3 ARG 140 - HD2 ARG 141 far 8 80 10 - 5.0-8.8 HB2 ARG 144 - HD2 ARG 140 far 4 83 5 - 4.0-13.3 HB3 LYS 93 - HD3 ARG 89 far 0 62 0 - 6.1-9.6 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 6.9-13.3 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 6.9-13.5 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.0-14.5 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 7.5-8.7 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 7.7-8.8 HB3 LYS 24 - HD2 ARG 55 far 0 65 0 - 8.1-19.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.2-13.3 HB2 LYS 36 - HD2 ARG 55 far 0 53 0 - 8.5-20.2 HB3 LYS 48 - HD3 ARG 140 far 0 89 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 99 0 - 9.3-13.6 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 76 0 - 9.4-21.6 HB3 LYS 48 - HD2 ARG 140 far 0 89 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 99 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4754 from aliabs.peaks (1.65, 3.22, 43.34 ppm; 4.10 A): 6 out of 26 assignments used, quality = 1.00: HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HD2 ARG 140 OK 72 96 75 100 4.2-7.6 2.3/10503=39, ~11575=36...(44) HG2 ARG 89 + HD3 ARG 89 OK 56 56 100 100 2.7-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.4-3.0 3.0=100 HG13 ILE 136 - HD3 ARG 140 far 10 96 10 - 4.9-7.3 HD3 LYS 93 - HD3 ARG 89 far 6 57 10 - 4.8-11.7 HB3 LEU 26 - HD2 ARG 55 far 3 64 5 - 5.5-17.2 HB2 ARG 145 - HD3 ARG 140 lone 0 93 25 1 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 lone 0 93 25 1 4.2-13.4 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.9 HB2 LYS 114 - HD3 ARG 140 far 0 100 0 - 5.8-11.2 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.1-9.8 HB2 LYS 114 - HD2 ARG 140 far 0 100 0 - 6.4-11.6 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 6.7-10.8 HG3 ARG 141 - HD2 ARG 140 far 0 63 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 7.2-10.1 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 7.4-11.6 HD2 LYS 24 - HD2 ARG 55 far 0 38 0 - 8.7-22.3 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 8.9-15.3 HB2 ARG 145 - HD3 ARG 89 far 0 53 0 - 9.2-30.3 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 9.6-15.4 HG13 ILE 136 - HD2 ARG 141 far 0 72 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 84 0 - 9.7-13.9 HB2 LYS 114 - HD2 ARG 55 far 0 66 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 4755 from aliabs.peaks (1.74, 3.22, 43.34 ppm; 3.79 A): 3 out of 18 assignments used, quality = 1.00: HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.4-3.0 3.0=100 HB3 ARG 109 - HD2 ARG 140 far 9 87 10 - 4.7-12.4 HB2 ARG 49 - HD3 ARG 140 far 5 100 5 - 3.7-16.4 HB2 ARG 49 - HD2 ARG 140 far 5 100 5 - 4.3-16.4 HB3 ARG 144 - HD3 ARG 140 far 5 97 5 - 4.6-12.0 HB3 ARG 109 - HD3 ARG 140 far 4 87 5 - 5.2-13.7 HB ILE 58 - HD2 ARG 55 far 3 64 5 - 4.5-12.2 HB2 PRO 12 - HD2 ARG 55 far 0 50 0 - 5.7-21.5 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.3 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 5.7-11.9 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.3-9.3 HG LEU 66 - HD2 ARG 55 far 0 47 0 - 7.3-13.6 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 7.9-13.0 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 8.2-13.2 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 8.5-12.6 HB3 ARG 35 - HD2 ARG 55 far 0 35 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 4756 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Peak 4757 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Reference assignment not found: HD3 ARG 140 - HD2 ARG 140 Peak 4760 from aliabs.peaks (4.29, 3.22, 43.34 ppm; 4.84 A): 5 out of 15 assignments used, quality = 1.00: HA ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.9-4.7 4707/2.9=94, 4708/2.9=94...(35) * HA ARG 140 + HD3 ARG 140 OK 100 100 100 100 3.1-4.5 4707/2.9=94, 4708/2.9=94...(35) HA ARG 89 + HD3 ARG 89 OK 59 59 100 100 3.1-4.3 2853/3.0=85, 2852/3.0=85...(5) HA SER 138 + HD3 ARG 141 OK 51 54 100 94 2.7-6.3 9717/3.5=41...(10) HA SER 138 + HD2 ARG 141 OK 39 45 90 95 1.9-6.8 9717/3.5=41...(11) HB THR 99 - HD3 ARG 89 poor 10 33 30 - 3.7-10.4 HA SER 100 - HD3 ARG 89 far 9 59 15 - 5.2-12.1 HA ARG 140 - HD2 ARG 141 far 8 80 10 - 6.2-8.3 HA ARG 49 - HD3 ARG 140 far 3 65 5 - 5.4-18.3 HA THR 18 - HD2 ARG 55 far 2 44 5 - 6.3-23.2 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 6.4-8.4 HA ARG 49 - HD2 ARG 140 far 0 65 0 - 6.4-18.2 HA SER 138 - HD2 ARG 140 far 0 65 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 65 0 - 8.3-8.9 HA PRO 118 - HD2 ARG 140 far 0 100 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 4761 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 6 out of 29 assignments used, quality = 1.00: * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.0-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.1-4.1 3.4=100 HB ILE 136 + HD2 ARG 140 OK 94 99 95 100 3.1-5.9 2.1/10503=44, ~11575=43...(28) HB ILE 136 + HD3 ARG 140 OK 89 99 90 100 4.2-6.7 ~11575=43, ~11574=42...(36) HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.0-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.0-3.3 3.5=100 HB2 ARG 140 - HD3 ARG 141 poor 18 91 20 - 4.2-7.5 HB2 ARG 140 - HD2 ARG 141 poor 16 80 20 - 4.5-7.6 HG3 PRO 12 - HD2 ARG 55 far 3 66 5 - 4.7-20.4 HG2 PRO 12 - HD2 ARG 55 far 0 47 0 - 5.8-20.8 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 5.9-9.9 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 6.9-13.5 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 7.0-14.5 HG13 ILE 83 - HD2 ARG 140 far 0 100 0 - 7.2-13.0 HB ILE 136 - HD3 ARG 141 far 0 88 0 - 7.6-11.9 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 7.9-12.0 HB3 LYS 24 - HD2 ARG 55 far 0 33 0 - 8.1-19.4 HG2 PRO 52 - HD2 ARG 140 far 0 97 0 - 8.2-17.6 HG13 ILE 83 - HD3 ARG 140 far 0 100 0 - 8.4-12.8 HB3 LEU 132 - HD2 ARG 140 far 0 97 0 - 8.7-12.7 HG2 PRO 52 - HD3 ARG 140 far 0 97 0 - 8.9-17.8 HB3 GLN 111 - HD2 ARG 140 far 0 60 0 - 9.3-13.6 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 9.3-14.1 HB2 PRO 118 - HD2 ARG 140 far 0 100 0 - 9.4-17.4 HB3 PRO 52 - HD2 ARG 140 far 0 97 0 - 9.5-17.5 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 9.6-14.4 HB3 LEU 132 - HD3 ARG 140 far 0 97 0 - 9.8-12.7 HB3 PRO 52 - HD3 ARG 140 far 0 97 0 - 9.8-17.8 HB3 GLN 111 - HD3 ARG 140 far 0 60 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4762 from aliabs.peaks (1.89, 3.22, 43.34 ppm; 4.35 A): 5 out of 24 assignments used, quality = 1.00: HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 1.9-4.1 3.4=100 * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 1.9-4.0 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 1.9-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.0-3.3 3.5=100 HB3 ARG 140 - HD3 ARG 141 far 14 91 15 - 5.0-8.6 HB2 ARG 144 - HD3 ARG 140 far 8 83 10 - 3.1-13.3 HB3 ARG 140 - HD2 ARG 141 far 8 80 10 - 5.0-8.8 HB2 ARG 144 - HD2 ARG 140 far 4 83 5 - 4.0-13.3 HB3 LYS 93 - HD3 ARG 89 far 0 62 0 - 6.1-9.6 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 6.9-13.3 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 6.9-13.5 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.0-14.5 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 7.5-8.7 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 7.7-8.8 HB3 LYS 24 - HD2 ARG 55 far 0 65 0 - 8.1-19.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.2-13.3 HB2 LYS 36 - HD2 ARG 55 far 0 53 0 - 8.5-20.2 HB3 LYS 48 - HD3 ARG 140 far 0 89 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 99 0 - 9.3-13.6 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 76 0 - 9.4-21.6 HB3 LYS 48 - HD2 ARG 140 far 0 89 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 99 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4763 from aliabs.peaks (1.65, 3.22, 43.34 ppm; 4.10 A): 6 out of 26 assignments used, quality = 1.00: * HG2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HD2 ARG 140 OK 72 96 75 100 4.2-7.6 2.3/10503=39, ~11575=36...(44) HG2 ARG 89 + HD3 ARG 89 OK 56 56 100 100 2.7-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 52 52 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.4-3.0 3.0=100 HG13 ILE 136 - HD3 ARG 140 far 10 96 10 - 4.9-7.3 HD3 LYS 93 - HD3 ARG 89 far 6 57 10 - 4.8-11.7 HB3 LEU 26 - HD2 ARG 55 far 3 64 5 - 5.5-17.2 HB2 ARG 145 - HD3 ARG 140 lone 0 93 25 1 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 lone 0 93 25 1 4.2-13.4 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.9 HB2 LYS 114 - HD3 ARG 140 far 0 100 0 - 5.8-11.2 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.1-9.8 HB2 LYS 114 - HD2 ARG 140 far 0 100 0 - 6.4-11.6 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 6.7-10.8 HG3 ARG 141 - HD2 ARG 140 far 0 63 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 63 0 - 7.2-10.1 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 7.4-11.6 HD2 LYS 24 - HD2 ARG 55 far 0 38 0 - 8.7-22.3 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 8.9-15.3 HB2 ARG 145 - HD3 ARG 89 far 0 53 0 - 9.2-30.3 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 9.6-15.4 HG13 ILE 136 - HD2 ARG 141 far 0 72 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 84 0 - 9.7-13.9 HB2 LYS 114 - HD2 ARG 55 far 0 66 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 4764 from aliabs.peaks (1.74, 3.22, 43.34 ppm; 3.79 A): 3 out of 18 assignments used, quality = 1.00: * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.4-3.0 3.0=100 HB3 ARG 109 - HD2 ARG 140 far 9 87 10 - 4.7-12.4 HB2 ARG 49 - HD3 ARG 140 far 5 100 5 - 3.7-16.4 HB2 ARG 49 - HD2 ARG 140 far 5 100 5 - 4.3-16.4 HB3 ARG 144 - HD3 ARG 140 far 5 97 5 - 4.6-12.0 HB3 ARG 109 - HD3 ARG 140 far 4 87 5 - 5.2-13.7 HB ILE 58 - HD2 ARG 55 far 3 64 5 - 4.5-12.2 HB2 PRO 12 - HD2 ARG 55 far 0 50 0 - 5.7-21.5 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.7-9.3 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 5.7-11.9 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.3-9.3 HG LEU 66 - HD2 ARG 55 far 0 47 0 - 7.3-13.6 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 7.9-13.0 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 8.2-13.2 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 8.5-12.6 HB3 ARG 35 - HD2 ARG 55 far 0 35 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 4765 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Reference assignment not found: HD2 ARG 140 - HD3 ARG 140 Peak 4766 from aliabs.peaks (3.22, 3.22, 43.34 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD2 ARG 140 + HD2 ARG 140 OK 100 100 - 100 * HD3 ARG 140 + HD3 ARG 140 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 86 86 - 100 HD2 ARG 141 + HD2 ARG 141 OK 70 70 - 100 HD2 ARG 55 + HD2 ARG 55 OK 56 56 - 100 HD3 ARG 89 + HD3 ARG 89 OK 47 47 - 100 Peak 4769 from aliabs.peaks (4.24, 4.24, 56.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 141 + HA ARG 141 OK 100 100 - 100 HA GLU 142 + HA GLU 142 OK 80 80 - 100 Peak 4770 from aliabs.peaks (1.82, 4.24, 56.73 ppm; 3.04 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 ARG 141 + HA GLU 142 OK 27 86 35 89 3.7-6.3 7851/2.9=35, ~7852=23...(22) HD3 LYS 86 - HA GLU 142 far 0 59 0 - 7.2-18.5 Violated in 0 structures by 0.00 A. Peak 4771 from aliabs.peaks (1.89, 4.24, 56.73 ppm; 2.76 A): 1 out of 6 assignments used, quality = 0.98: * HB3 ARG 141 + HA ARG 141 OK 98 100 100 98 2.8-3.0 3.0=82, 2.8/4772=32...(20) HB3 ARG 140 - HA ARG 141 far 5 100 5 - 4.1-4.9 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.3-5.5 HB2 ARG 144 - HA ARG 141 far 0 90 0 - 4.8-12.1 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 6.9-9.6 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.0-8.6 Violated in 20 structures by 0.20 A. Peak 4772 from aliabs.peaks (1.61, 4.24, 56.73 ppm; 2.97 A): 2 out of 7 assignments used, quality = 0.99: * HG2 ARG 141 + HA ARG 141 OK 98 100 100 98 2.1-3.8 4796=57, 2.8/4771=54...(21) HG2 ARG 141 + HA GLU 142 OK 36 86 50 83 3.3-7.0 4796=24, ~7854=17...(19) HG2 ARG 144 - HA ARG 141 far 10 100 10 - 2.5-9.1 HG3 ARG 144 - HA ARG 141 far 10 97 10 - 3.0-10.2 HG3 ARG 144 - HA GLU 142 far 0 81 0 - 4.8-9.1 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 5.0-8.2 HG3 ARG 109 - HA GLU 142 far 0 48 0 - 8.8-14.3 Violated in 8 structures by 0.10 A. Peak 4773 from aliabs.peaks (1.68, 4.24, 56.73 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 99 100 100 99 2.1-4.0 2.8/4771=62, 3.8=57...(21) HG3 ARG 141 + HA GLU 142 OK 30 86 40 86 3.3-7.1 7854/2.9=30, 1.8/4796=21...(17) HB2 ARG 145 - HA GLU 142 far 0 75 0 - 5.1-12.1 HG2 ARG 140 - HA ARG 141 far 0 63 0 - 6.1-6.6 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 6.6-12.8 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 7.4-9.5 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 8.7-19.2 Violated in 8 structures by 0.11 A. Peak 4774 from aliabs.peaks (3.20, 4.24, 56.73 ppm; 3.78 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HA ARG 141 OK 99 100 100 99 3.5-4.9 3.5/4771=65, 3.0/4772=53...(16) HD3 ARG 141 + HA ARG 141 OK 98 100 100 99 3.4-4.7 3.5/4771=65, 3.0/4772=53...(16) HD3 ARG 144 - HA ARG 141 far 9 95 10 - 2.1-11.1 HD2 ARG 144 - HA ARG 141 far 9 87 10 - 3.7-11.5 HD2 ARG 141 - HA GLU 142 far 9 86 10 - 2.5-7.8 HD3 ARG 141 - HA GLU 142 far 9 85 10 - 2.5-7.8 HD2 ARG 144 - HA GLU 142 far 0 69 0 - 6.3-10.9 HD2 ARG 140 - HA ARG 141 far 0 93 0 - 6.5-8.0 HD3 ARG 140 - HA ARG 141 far 0 93 0 - 6.6-8.0 HD3 ARG 144 - HA GLU 142 far 0 77 0 - 6.6-11.1 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 8.9-11.3 HD2 ARG 140 - HA GLU 142 far 0 75 0 - 9.0-11.5 Violated in 4 structures by 0.02 A. Peak 4775 from aliabs.peaks (3.21, 4.24, 56.73 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 100 100 100 100 3.4-4.7 3.5/4771=75, 3.0/4772=59...(16) HD2 ARG 141 + HA ARG 141 OK 99 100 100 100 3.5-4.9 3.5/4771=75, 3.0/4772=59...(17) HD3 ARG 141 - HA GLU 142 far 13 86 15 - 2.5-7.8 HD2 ARG 141 - HA GLU 142 far 13 85 15 - 2.5-7.8 HD3 ARG 144 - HA ARG 141 far 9 89 10 - 2.1-11.1 HD2 ARG 144 - HA ARG 141 far 8 78 10 - 3.7-11.5 HD2 ARG 144 - HA GLU 142 far 0 61 0 - 6.3-10.9 HD2 ARG 140 - HA ARG 141 far 0 97 0 - 6.5-8.0 HD3 ARG 140 - HA ARG 141 far 0 97 0 - 6.6-8.0 HD3 ARG 144 - HA GLU 142 far 0 71 0 - 6.6-11.1 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 8.9-11.3 HD2 ARG 140 - HA GLU 142 far 0 81 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 4778 from aliabs.peaks (4.24, 1.82, 30.40 ppm; 3.42 A): 3 out of 11 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.8 3.0=100 HA SER 138 + HB2 ARG 141 OK 40 57 85 81 4.0-5.5 10469=30, 9717/1.8=28...(13) HA GLU 142 + HB2 ARG 141 OK 32 97 35 95 3.7-6.3 2.9/7851=45, ~7852=30...(23) HA ALA 135 - HB VAL 80 far 0 68 0 - 6.2-8.4 HA LYS 93 - HB3 MET 68 far 0 90 0 - 6.6-9.5 HB THR 92 - HB3 MET 68 far 0 92 0 - 7.1-11.1 HA ALA 134 - HB2 ARG 141 far 0 71 0 - 8.2-11.3 HA ALA 134 - HB VAL 80 far 0 66 0 - 8.3-9.8 HA LYS 85 - HB VAL 80 far 0 95 0 - 9.5-10.8 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 9.6-11.6 HA2 GLY 50 - HB2 ARG 141 far 0 90 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 4779 from aliabs.peaks (1.82, 1.82, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HB2 ARG 141 OK 100 100 - 100 HB3 MET 68 + HB3 MET 68 OK 99 99 - 100 HB VAL 80 + HB VAL 80 OK 96 96 - 100 Peak 4780 from aliabs.peaks (1.89, 1.82, 30.40 ppm; 2.50 A): 2 out of 16 assignments used, quality = 1.00: * HB3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB3 MET 68 OK 44 63 100 70 1.6-3.5 4.2=21, 1996/2.9=17...(13) HB3 LYS 24 - HB3 MET 68 poor 19 96 20 - 3.4-13.5 HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 4.7-6.7 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.4-7.1 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 5.9-10.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.2-8.2 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 6.7-12.8 HB3 LEU 126 - HB VAL 80 far 0 60 0 - 6.8-9.7 HB3 LYS 85 - HB VAL 80 far 0 73 0 - 8.2-10.6 HB2 GLN 62 - HB3 MET 68 far 0 96 0 - 8.5-14.4 HB3 LYS 76 - HB VAL 80 far 0 55 0 - 8.6-12.1 HB3 LYS 76 - HB3 MET 68 far 0 58 0 - 8.8-13.8 HB2 MET 59 - HB3 MET 68 far 0 71 0 - 9.2-12.4 HB3 GLN 111 - HB3 MET 68 far 0 96 0 - 9.8-13.3 HB2 LYS 36 - HB3 MET 68 far 0 92 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 4781 from aliabs.peaks (1.61, 1.82, 30.40 ppm; 3.40 A): 1 out of 15 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HD2 LYS 24 - HB3 MET 68 far 11 76 15 - 4.5-16.6 HG2 ARG 144 - HB2 ARG 141 far 10 100 10 - 4.7-10.1 HG3 ARG 144 - HB2 ARG 141 far 5 97 5 - 4.8-10.9 HB2 LEU 79 - HB VAL 80 far 0 92 0 - 5.0-6.6 HG3 LYS 34 - HB3 MET 68 far 0 76 0 - 5.7-13.7 HB2 LEU 66 - HB3 MET 68 far 0 68 0 - 7.1-8.8 HG LEU 108 - HB3 MET 68 far 0 99 0 - 7.4-13.0 HB3 LEU 64 - HB3 MET 68 far 0 76 0 - 7.5-9.9 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 7.9-12.3 HG3 ARG 124 - HB VAL 80 far 0 70 0 - 8.7-14.5 HG3 ARG 124 - HB3 MET 68 far 0 73 0 - 8.9-12.9 HG3 ARG 109 - HB VAL 80 far 0 58 0 - 9.5-12.6 HB2 LEU 87 - HB VAL 80 far 0 88 0 - 9.7-12.7 HB2 LEU 79 - HB3 MET 68 far 0 95 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4782 from aliabs.peaks (1.68, 1.82, 30.40 ppm; 3.52 A): 5 out of 15 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 95 95 100 100 1.8-1.8 1.8=100 HB VAL 71 + HB3 MET 68 OK 77 86 90 100 3.2-5.5 ~8506=29, ~8506=29...(35) HB2 LEU 95 + HB3 MET 68 OK 54 86 65 97 2.0-10.1 ~10942=18, 1977/2.9=18...(42) HB3 LEU 95 + HB3 MET 68 OK 27 80 35 97 1.8-9.2 ~10942=18, 3137/1.8=16...(43) HD3 LYS 93 - HB3 MET 68 far 8 84 10 - 4.3-11.4 HG LEU 26 - HB3 MET 68 far 0 98 0 - 5.4-11.0 HD2 LYS 93 - HB3 MET 68 far 0 71 0 - 5.8-12.7 HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 6.5-8.2 HG13 ILE 136 - HB VAL 80 far 0 85 0 - 6.9-10.0 HG LEU 97 - HB3 MET 68 far 0 99 0 - 7.0-14.1 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 8.3-14.2 HG2 ARG 124 - HB VAL 80 far 0 58 0 - 8.6-13.4 HG2 ARG 124 - HB3 MET 68 far 0 61 0 - 8.6-12.4 HB2 PRO 57 - HB3 MET 68 far 0 68 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 4783 from aliabs.peaks (3.20, 1.82, 30.40 ppm; 3.97 A): 2 out of 11 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-3.9 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-4.1 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 9 95 10 - 3.6-12.1 HD2 ARG 144 - HB2 ARG 141 far 9 87 10 - 5.3-12.3 HA VAL 73 - HB3 MET 68 far 0 99 0 - 6.6-10.5 HD3 ARG 124 - HB3 MET 68 far 0 80 0 - 7.2-14.1 HD3 ARG 140 - HB2 ARG 141 far 0 93 0 - 7.4-9.9 HD2 ARG 140 - HB2 ARG 141 far 0 93 0 - 7.5-9.8 HA LEU 39 - HB3 MET 68 far 0 99 0 - 8.6-14.6 HA VAL 73 - HB VAL 80 far 0 97 0 - 8.7-9.9 HB3 TYR 117 - HB VAL 80 far 0 90 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 4784 from aliabs.peaks (3.21, 1.82, 30.40 ppm; 5.05 A): 2 out of 11 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-4.1 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-3.9 3.5=100 HD3 ARG 144 - HB2 ARG 141 far 13 89 15 - 3.6-12.1 HD2 ARG 144 - HB2 ARG 141 far 8 78 10 - 5.3-12.3 HA VAL 73 - HB3 MET 68 far 0 98 0 - 6.6-10.5 HD3 ARG 124 - HB3 MET 68 far 0 88 0 - 7.2-14.1 HD3 ARG 140 - HB2 ARG 141 far 0 97 0 - 7.4-9.9 HD2 ARG 140 - HB2 ARG 141 far 0 97 0 - 7.5-9.8 HA LEU 39 - HB3 MET 68 far 0 98 0 - 8.6-14.6 HA VAL 73 - HB VAL 80 far 0 96 0 - 8.7-9.9 HB3 TYR 117 - HB VAL 80 far 0 94 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 4787 from aliabs.peaks (4.24, 1.89, 30.40 ppm; 3.32 A): 4 out of 21 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 141 + HB3 ARG 140 OK 59 90 80 82 4.1-4.9 ~7834=26, 2.9/7842=24...(16) HA SER 138 + HB3 ARG 141 OK 48 57 100 84 2.7-3.8 9717=32, 10469/1.8=24...(15) HA GLU 142 + HB3 ARG 141 OK 41 97 45 94 4.3-5.5 2.9/7852=48, ~7851=26...(22) HA ARG 141 - HB2 ARG 144 far 3 57 5 - 4.8-12.1 HA SER 138 - HB2 ARG 144 far 1 26 5 - 4.4-13.1 HA2 GLY 50 - HB3 ARG 140 far 0 77 0 - 5.0-17.2 HA SER 138 - HB3 ARG 140 far 0 46 0 - 5.3-7.4 HA ARG 49 - HB3 ARG 140 far 0 46 0 - 6.6-19.3 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 6.9-9.6 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.0-8.6 HA ALA 135 - HB2 ARG 144 far 0 35 0 - 7.1-17.3 HA LYS 85 - HB2 ARG 144 far 0 55 0 - 7.5-28.2 HA ALA 134 - HB3 ARG 140 far 0 58 0 - 7.7-10.0 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 8.0-9.9 HA ALA 134 - HB3 ARG 141 far 0 71 0 - 8.1-10.0 HA ALA 135 - HB3 ARG 140 far 0 60 0 - 8.6-10.3 HB THR 102 - HB2 ARG 144 far 0 56 0 - 9.3-27.2 HA ALA 134 - HB2 ARG 144 far 0 33 0 - 9.3-17.9 HA2 GLY 50 - HB2 ARG 144 far 0 46 0 - 9.5-26.0 HA2 GLY 50 - HB3 ARG 141 far 0 90 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 4788 from aliabs.peaks (1.82, 1.89, 30.40 ppm; 2.51 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 86 - HB2 ARG 144 far 0 36 0 - 4.8-23.9 HB2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.4-7.1 HB2 MET 11 - HB2 ARG 144 far 0 55 0 - 6.5-41.4 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.7-12.8 HD3 LYS 86 - HB3 ARG 140 far 0 63 0 - 9.4-17.3 Violated in 0 structures by 0.00 A. Peak 4789 from aliabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 141 + HB3 ARG 141 OK 100 100 - 100 HB3 ARG 140 + HB3 ARG 140 OK 90 90 - 100 HB2 ARG 144 + HB2 ARG 144 OK 46 46 - 100 Peak 4790 from aliabs.peaks (1.61, 1.89, 30.40 ppm; 2.70 A): 3 out of 13 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 99 100 100 99 2.2-3.0 2.8=93, 4772/4771=31...(17) HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.5-3.0 3.0=77, 4904/1.8=31...(41) HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.6-3.0 3.0=77, 4897/1.8=30...(41) HG3 ARG 144 - HB3 ARG 141 far 5 97 5 - 3.8-10.8 HG2 ARG 141 - HB3 ARG 140 far 5 90 5 - 3.9-7.8 HG3 ARG 144 - HB3 ARG 140 far 4 85 5 - 4.1-10.2 HG2 ARG 144 - HB3 ARG 140 far 0 90 0 - 4.2-10.3 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 4.4-10.1 HG3 ARG 109 - HB2 ARG 144 far 0 29 0 - 5.1-17.7 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 6.8-11.4 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.3-12.4 HG3 ARG 49 - HB3 ARG 140 far 0 87 0 - 7.9-18.2 HG3 ARG 109 - HB3 ARG 141 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4791 from aliabs.peaks (1.68, 1.89, 30.40 ppm; 2.84 A): 2 out of 14 assignments used, quality = 1.00: * HG3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.2-2.9 2.9=90, 1.8/4744=39...(45) HB2 ARG 145 - HB2 ARG 144 poor 12 48 25 - 3.8-6.1 HB2 ARG 145 - HB3 ARG 140 far 8 80 10 - 2.4-12.4 HG3 ARG 141 - HB3 ARG 140 far 5 90 5 - 3.9-8.0 HD2 LYS 86 - HB2 ARG 144 far 0 43 0 - 5.4-24.0 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 5.5-11.2 HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 5.9-6.9 HG13 ILE 136 - HB3 ARG 140 far 0 77 0 - 7.2-8.3 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 8.0-13.7 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 8.0-12.1 HG13 ILE 136 - HB2 ARG 144 far 0 46 0 - 8.4-15.8 HD2 LYS 86 - HB3 ARG 140 far 0 73 0 - 9.9-17.3 HB2 PRO 57 - HB2 ARG 144 far 0 33 0 - 10.0-23.5 Violated in 0 structures by 0.00 A. Peak 4792 from aliabs.peaks (3.20, 1.89, 30.40 ppm; 3.54 A): 6 out of 19 assignments used, quality = 1.00: * HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.9-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HD2 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-4.1 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 1.9-4.0 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 49 50 100 100 2.0-3.6 4.0=72, 4931/1.8=31...(34) HD2 ARG 144 + HB2 ARG 144 OK 43 43 100 100 2.0-3.4 4.0=72, 4931/1.8=31...(34) HD3 ARG 144 - HB3 ARG 141 far 14 95 15 - 4.7-12.6 HD3 ARG 144 - HB3 ARG 140 far 12 82 15 - 3.6-12.0 HD2 ARG 144 - HB3 ARG 140 far 7 73 10 - 4.9-12.0 HD2 ARG 141 - HB3 ARG 140 far 5 90 5 - 5.0-8.8 HD3 ARG 141 - HB3 ARG 140 far 4 90 5 - 5.0-8.6 HD3 ARG 140 - HB2 ARG 144 far 2 48 5 - 3.1-13.3 HD2 ARG 140 - HB2 ARG 144 far 2 48 5 - 4.0-13.3 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 5.4-12.4 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 93 0 - 7.7-8.8 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 8.2-13.3 HB3 TYR 117 - HB3 ARG 140 far 0 82 0 - 8.9-14.4 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4793 from aliabs.peaks (3.21, 1.89, 30.40 ppm; 4.09 A): 6 out of 19 assignments used, quality = 1.00: * HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 1.9-3.7 3.5=100 HD2 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-4.1 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 1.9-4.0 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 45 45 100 100 2.0-3.6 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 38 38 100 100 2.0-3.4 4.0=100 HD3 ARG 144 - HB3 ARG 140 poor 15 75 20 - 3.6-12.0 HD3 ARG 144 - HB3 ARG 141 far 13 89 15 - 4.7-12.6 HD2 ARG 144 - HB3 ARG 140 far 10 65 15 - 4.9-12.0 HD3 ARG 141 - HB3 ARG 140 far 5 90 5 - 5.0-8.6 HD2 ARG 141 - HB3 ARG 140 far 4 90 5 - 5.0-8.8 HD2 ARG 144 - HB3 ARG 141 far 4 78 5 - 5.4-12.4 HD3 ARG 140 - HB2 ARG 144 far 3 52 5 - 3.1-13.3 HD2 ARG 140 - HB2 ARG 144 far 3 52 5 - 4.0-13.3 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 97 0 - 7.7-8.8 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 8.2-13.3 HB3 TYR 117 - HB3 ARG 140 far 0 86 0 - 8.9-14.4 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4796 from aliabs.peaks (4.24, 1.61, 27.30 ppm; 3.16 A): 3 out of 20 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 99 100 100 99 2.1-3.8 4772=73, 4771/2.8=61...(22) HA GLU 142 + HG2 ARG 141 OK 42 97 50 87 3.3-7.0 4772=27, ~7854=20...(19) HA ARG 49 + HG3 ARG 49 OK 27 28 100 96 2.8-4.1 3.9=53, 2.9/1274=24...(18) HA ARG 141 - HG2 ARG 144 far 10 99 10 - 2.5-9.1 HA ARG 141 - HG3 ARG 144 far 9 92 10 - 3.0-10.2 HA SER 138 - HG3 ARG 144 far 7 48 15 - 2.3-13.3 HA SER 138 - HG2 ARG 141 far 6 57 10 - 4.5-6.0 HA SER 138 - HG2 ARG 144 far 6 56 10 - 4.0-12.9 HA GLU 142 - HG3 ARG 144 far 0 86 0 - 4.8-9.1 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 4.9-6.6 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 5.0-8.2 HA2 GLY 50 - HG3 ARG 49 far 0 50 0 - 6.6-7.4 HA ALA 135 - HG3 ARG 144 far 0 62 0 - 7.0-17.4 HA ALA 135 - HG2 ARG 144 far 0 71 0 - 8.5-17.4 HA ALA 134 - HG3 ARG 144 far 0 60 0 - 8.6-16.7 HA LYS 85 - HG3 ARG 144 far 0 89 0 - 8.9-27.8 HA2 GLY 50 - HG3 ARG 144 far 0 78 0 - 9.4-24.3 HA ALA 134 - HG2 ARG 141 far 0 71 0 - 9.5-12.4 HB THR 102 - HG3 ARG 144 far 0 91 0 - 9.6-25.7 HA ALA 135 - HG2 ARG 141 far 0 73 0 - 10.0-12.3 Violated in 1 structures by 0.00 A. Peak 4797 from aliabs.peaks (1.82, 1.61, 27.30 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HB2 ARG 141 - HG2 ARG 144 far 10 99 10 - 4.7-10.1 HB2 ARG 141 - HG3 ARG 144 far 5 92 5 - 4.8-10.9 HD3 LYS 86 - HG3 ARG 144 far 0 64 0 - 6.1-23.1 HD3 LYS 86 - HG2 ARG 144 far 0 74 0 - 6.6-23.0 HB2 MET 11 - HG3 ARG 144 far 0 89 0 - 8.2-40.9 HB2 MET 11 - HG2 ARG 144 far 0 98 0 - 9.3-42.0 Violated in 0 structures by 0.00 A. Peak 4798 from aliabs.peaks (1.89, 1.61, 27.30 ppm; 3.11 A): 3 out of 12 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 89 89 100 100 2.5-3.0 3.0=100 HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.6-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 18 53 65 51 3.1-6.4 4.3/1274=16, 665/1.8=8...(11) HB2 LYS 48 - HG3 ARG 49 poor 16 45 35 - 2.8-6.6 HB3 ARG 141 - HG2 ARG 144 far 10 99 10 - 4.4-10.1 HB3 ARG 140 - HG2 ARG 144 far 10 99 10 - 4.2-10.3 HB3 ARG 140 - HG2 ARG 141 far 5 100 5 - 3.9-7.8 HB3 ARG 141 - HG3 ARG 144 far 5 92 5 - 3.8-10.8 HB3 ARG 140 - HG3 ARG 144 far 5 91 5 - 4.1-10.2 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 7.3-12.4 HB3 ARG 140 - HG3 ARG 49 far 0 60 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 4799 from aliabs.peaks (1.61, 1.61, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + HG2 ARG 141 OK 100 100 - 100 HG2 ARG 144 + HG2 ARG 144 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 87 87 - 100 HG3 ARG 49 + HG3 ARG 49 OK 58 58 - 100 Peak 4800 from aliabs.peaks (1.68, 1.61, 27.30 ppm; 2.50 A): 1 out of 17 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 4.0-11.0 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 4.9-7.2 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 5.2-8.6 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 5.3-6.7 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.3-11.2 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.3-10.7 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 5.4-10.4 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 5.6-6.8 HD2 LYS 86 - HG3 ARG 144 far 0 75 0 - 5.7-23.3 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 6.1-9.0 HD2 LYS 86 - HG2 ARG 144 far 0 85 0 - 7.2-23.3 HG13 ILE 136 - HG3 ARG 144 far 0 78 0 - 7.9-15.3 HG2 ARG 140 - HG3 ARG 49 far 0 31 0 - 8.3-17.3 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 8.3-15.1 HG13 ILE 136 - HG3 ARG 49 far 0 50 0 - 9.0-15.7 HG13 ILE 136 - HG2 ARG 144 far 0 89 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 4801 from aliabs.peaks (3.20, 1.61, 27.30 ppm; 3.35 A): 6 out of 23 assignments used, quality = 1.00: * HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 85 85 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 83 83 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 75 75 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 19 53 35 - 3.3-8.4 HD3 ARG 140 - HG3 ARG 144 far 8 82 10 - 4.3-11.4 HD3 ARG 144 - HG2 ARG 141 far 5 95 5 - 4.6-13.6 HD3 ARG 140 - HG2 ARG 144 far 5 92 5 - 3.2-11.9 HD2 ARG 140 - HG2 ARG 144 far 5 92 5 - 4.7-12.1 HG3 MET 46 - HG3 ARG 49 far 3 54 5 - 4.5-7.6 HD2 ARG 140 - HG3 ARG 144 far 0 82 0 - 5.5-11.6 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 52 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 87 0 - 6.3-13.7 HD2 ARG 140 - HG3 ARG 49 far 0 52 0 - 6.3-16.7 HD2 ARG 140 - HG2 ARG 141 far 0 93 0 - 6.4-10.9 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 7.4-10.4 HA LEU 39 - HG3 ARG 49 far 0 61 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4802 from aliabs.peaks (3.21, 1.61, 27.30 ppm; 3.82 A): 6 out of 23 assignments used, quality = 1.00: * HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 77 77 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.4-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 66 66 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 9 89 10 - 4.6-13.6 HD3 ARG 140 - HG3 ARG 144 far 9 87 10 - 4.3-11.4 HB3 TYR 117 - HG3 ARG 49 poor 6 57 35 31 3.3-8.4 10462/8226=10...(6) HD3 ARG 140 - HG2 ARG 144 far 5 96 5 - 3.2-11.9 HD2 ARG 140 - HG2 ARG 144 far 5 96 5 - 4.7-12.1 HG3 MET 46 - HG3 ARG 49 far 3 58 5 - 4.5-7.6 HD2 ARG 140 - HG3 ARG 144 far 0 87 0 - 5.5-11.6 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 56 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 78 0 - 6.3-13.7 HD2 ARG 140 - HG3 ARG 49 far 0 56 0 - 6.3-16.7 HD2 ARG 140 - HG2 ARG 141 far 0 97 0 - 6.4-10.9 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 7.4-10.4 HA LEU 39 - HG3 ARG 49 far 0 59 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4805 from aliabs.peaks (4.24, 1.68, 27.30 ppm; 3.56 A): 3 out of 13 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.1-4.0 3.8=80, 4771/2.8=73...(21) HA GLU 142 + HG3 ARG 141 OK 45 97 50 93 3.3-7.1 2.9/7854=39, 4796/1.8=25...(17) HA SER 138 + HG3 ARG 141 OK 34 57 75 80 2.7-6.3 9717/2.8=24...(14) HB THR 99 - HG2 ARG 89 poor 7 33 20 - 3.9-11.7 HA LYS 93 - HG2 ARG 89 far 0 58 0 - 6.4-10.7 HB THR 92 - HG2 ARG 89 far 0 61 0 - 7.0-8.3 HA THR 102 - HG2 ARG 89 far 0 45 0 - 7.0-15.4 HA ALA 134 - HG3 ARG 141 far 0 71 0 - 7.8-12.1 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 8.3-12.4 HA ILE 101 - HG2 ARG 89 far 0 42 0 - 8.7-15.0 HB THR 92 - HG LEU 26 far 0 57 0 - 9.3-15.9 HB THR 102 - HG2 ARG 89 far 0 68 0 - 9.4-17.0 HA LYS 85 - HG2 ARG 89 far 0 67 0 - 9.6-12.5 Violated in 1 structures by 0.00 A. Peak 4806 from aliabs.peaks (1.82, 1.68, 27.30 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 34 - HG LEU 26 poor 15 42 35 - 3.6-14.6 HD3 LYS 36 - HG LEU 26 far 3 64 5 - 4.2-11.8 HB2 LYS 24 - HG LEU 26 far 3 62 5 - 4.4-10.6 HB2 LYS 93 - HG2 ARG 89 far 3 52 5 - 5.0-10.1 HB3 MET 68 - HG LEU 26 far 0 65 0 - 5.4-11.0 HG2 PRO 57 - HG LEU 26 far 0 40 0 - 7.2-12.0 HB3 LEU 72 - HG LEU 26 far 0 54 0 - 7.6-15.0 HB3 LEU 72 - HG2 ARG 89 far 0 58 0 - 8.1-12.5 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 8.5-12.7 HB2 ARG 124 - HG LEU 26 far 0 58 0 - 8.7-19.6 Violated in 0 structures by 0.00 A. Peak 4807 from aliabs.peaks (1.89, 1.68, 27.30 ppm; 2.82 A): 2 out of 19 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-2.9 2.8=100 HB3 ARG 89 + HG2 ARG 89 OK 62 62 100 100 2.2-3.0 2.8=100 HB3 ARG 140 - HG3 ARG 141 far 5 100 5 - 3.9-8.0 HB2 LYS 36 - HG LEU 26 far 3 57 5 - 2.0-10.3 HB3 LYS 93 - HG2 ARG 89 far 0 69 0 - 4.7-10.1 HB3 LEU 69 - HG LEU 26 far 0 51 0 - 5.4-10.9 HB3 LYS 24 - HG LEU 26 far 0 60 0 - 5.8-11.2 QE MET 68 - HG LEU 26 far 0 35 0 - 5.9-10.6 HB ILE 101 - HG2 ARG 89 far 0 57 0 - 6.5-14.7 HB3 GLN 111 - HG LEU 26 far 0 60 0 - 6.5-12.5 HG LEU 69 - HG LEU 26 far 0 33 0 - 7.1-11.6 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 8.0-12.1 HB3 LYS 85 - HG2 ARG 89 far 0 47 0 - 8.2-10.9 HB3 LYS 76 - HG2 ARG 89 far 0 35 0 - 8.7-12.4 HB2 MET 59 - HG LEU 26 far 0 40 0 - 9.4-14.1 HB2 GLN 62 - HG LEU 26 far 0 61 0 - 9.6-15.6 HB2 MET 59 - HG2 ARG 89 far 0 44 0 - 9.9-14.7 HB3 LEU 69 - HG2 ARG 89 far 0 55 0 - 9.9-16.0 QE MET 68 - HG2 ARG 89 far 0 38 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4808 from aliabs.peaks (1.61, 1.68, 27.30 ppm; 2.50 A): 1 out of 15 assignments used, quality = 1.00: * HG2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 66 - HG LEU 26 far 2 38 5 - 3.8-6.5 HG3 LYS 36 - HG LEU 26 far 0 42 0 - 4.5-11.5 HB2 LEU 87 - HG2 ARG 89 far 0 60 0 - 5.2-9.0 HG3 LYS 34 - HG LEU 26 far 0 43 0 - 5.2-14.0 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 5.2-12.0 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 5.3-11.2 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 5.3-10.7 HB3 LEU 64 - HG LEU 26 far 0 43 0 - 6.3-11.6 HD2 LYS 24 - HG LEU 26 far 0 43 0 - 6.5-11.9 HG LEU 108 - HG2 ARG 89 far 0 69 0 - 7.5-11.0 HB2 LEU 97 - HG LEU 26 far 0 65 0 - 8.1-15.9 HG LEU 108 - HG LEU 26 far 0 65 0 - 8.6-15.5 HG3 ARG 124 - HG LEU 26 far 0 42 0 - 9.0-18.2 HG3 ARG 109 - HG2 ARG 89 far 0 36 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 4809 from aliabs.peaks (1.68, 1.68, 27.30 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 141 + HG3 ARG 141 OK 100 100 - 100 HG LEU 26 + HG LEU 26 OK 62 62 - 100 HG2 ARG 89 + HG2 ARG 89 OK 55 55 - 100 Peak 4810 from aliabs.peaks (3.20, 1.68, 27.30 ppm; 4.13 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 39 - HG LEU 26 poor 19 64 30 - 3.7-8.6 HD2 ARG 55 - HG LEU 26 far 0 65 0 - 5.7-15.2 HD3 ARG 144 - HG3 ARG 141 far 0 95 0 - 5.8-13.0 HD3 ARG 55 - HG LEU 26 far 0 63 0 - 6.0-15.7 HD2 ARG 144 - HG3 ARG 141 far 0 87 0 - 6.2-13.3 HD2 ARG 140 - HG3 ARG 141 far 0 93 0 - 6.8-10.7 HD3 ARG 140 - HG3 ARG 141 far 0 93 0 - 7.2-10.1 HD3 ARG 124 - HG LEU 26 far 0 47 0 - 8.4-20.5 HG3 MET 46 - HG LEU 26 far 0 58 0 - 8.9-14.6 HA VAL 73 - HG2 ARG 89 far 0 69 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4811 from aliabs.peaks (3.21, 1.68, 27.30 ppm; 3.19 A): 3 out of 13 assignments used, quality = 1.00: * HD3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 36 36 100 100 2.7-3.0 3.0=100 HA LEU 39 - HG LEU 26 far 3 62 5 - 3.7-8.6 HD2 ARG 55 - HG LEU 26 far 0 63 0 - 5.7-15.2 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 5.8-13.0 HD3 ARG 55 - HG LEU 26 far 0 60 0 - 6.0-15.7 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 6.2-13.3 HD2 ARG 140 - HG3 ARG 141 far 0 97 0 - 6.8-10.7 HD3 ARG 140 - HG3 ARG 141 far 0 97 0 - 7.2-10.1 HD3 ARG 124 - HG LEU 26 far 0 53 0 - 8.4-20.5 HG3 MET 46 - HG LEU 26 far 0 62 0 - 8.9-14.6 HA VAL 73 - HG2 ARG 89 far 0 68 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 4814 from aliabs.peaks (4.24, 3.20, 43.40 ppm; 5.60 A): 7 out of 39 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 3.5-4.9 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 3.4-4.7 5.2=100 HA GLU 142 + HD2 ARG 141 OK 79 97 85 96 2.5-7.8 ~7854=52, 4796/3.0=30...(12) HA SER 138 + HD2 ARG 141 OK 55 57 100 96 1.9-6.8 9717/3.5=39...(11) HA GLU 142 + HD3 ARG 141 OK 55 95 60 96 2.5-7.8 ~7854=52, 4796/3.0=30...(12) HA SER 138 + HD3 ARG 141 OK 53 56 100 95 2.7-6.3 9717/3.5=39...(10) HA ARG 141 + HD3 ARG 140 OK 48 80 60 99 6.6-8.0 ~7837=55, ~7834=53...(17) HA ARG 141 - HD3 ARG 144 poor 17 84 20 - 2.1-11.1 HA ARG 141 - HD2 ARG 140 poor 16 80 20 - 6.5-8.0 HA GLU 142 - HD3 ARG 144 poor 15 77 20 - 6.6-11.1 HA GLU 142 - HD2 ARG 144 poor 15 60 25 - 6.3-10.9 HA SER 138 - HD2 ARG 144 poor 14 31 45 - 3.0-15.0 HA ARG 141 - HD2 ARG 144 far 10 65 15 - 3.7-11.5 HA SER 138 - HD3 ARG 144 poor 8 42 20 - 3.0-15.0 HA ALA 134 - HD3 ARG 141 far 7 69 10 - 6.8-12.0 HA2 GLY 50 - HD2 ARG 140 far 7 67 10 - 6.6-16.1 HA2 GLY 50 - HD3 ARG 140 far 3 67 5 - 5.2-16.5 HA ALA 135 - HD2 ARG 144 far 2 41 5 - 5.9-19.2 HA ARG 49 - HD3 ARG 140 far 2 39 5 - 5.4-18.3 HA ARG 49 - HD2 ARG 140 far 2 39 5 - 6.4-18.2 HA ALA 134 - HD2 ARG 141 far 0 71 0 - 7.2-11.6 HA ALA 135 - HD3 ARG 144 far 0 55 0 - 7.5-19.3 HA ALA 134 - HD2 ARG 140 far 0 50 0 - 7.5-10.3 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.8-12.9 HA LYS 85 - HD3 ARG 144 far 0 81 0 - 7.8-30.0 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 7.9-12.6 HA ALA 134 - HD2 ARG 144 far 0 39 0 - 7.9-18.1 HA LYS 85 - HD2 ARG 144 far 0 63 0 - 8.0-29.9 HA ALA 134 - HD3 ARG 140 far 0 50 0 - 8.2-11.0 HA SER 138 - HD2 ARG 140 far 0 39 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 39 0 - 8.3-8.9 HA ALA 134 - HD3 ARG 144 far 0 53 0 - 8.8-18.2 HA ALA 135 - HD2 ARG 140 far 0 52 0 - 8.9-10.5 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 8.9-11.3 HA GLU 142 - HD2 ARG 140 far 0 74 0 - 9.0-11.5 HA THR 102 - HD3 ARG 144 far 0 57 0 - 9.1-27.2 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 9.2-10.5 HA THR 102 - HD2 ARG 144 far 0 42 0 - 9.6-27.6 HB THR 102 - HD2 ARG 144 far 0 64 0 - 9.9-28.1 Violated in 0 structures by 0.00 A. Peak 4815 from aliabs.peaks (1.82, 3.20, 43.40 ppm; 5.81 A): 2 out of 17 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-3.9 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-4.1 3.5=100 HD3 LYS 86 - HD3 ARG 144 poor 17 57 30 - 5.8-25.3 HB2 ARG 141 - HD2 ARG 144 poor 13 65 20 - 5.3-12.3 HD3 LYS 86 - HD2 ARG 144 poor 13 42 30 - 6.1-25.4 HB2 ARG 141 - HD3 ARG 144 far 13 84 15 - 3.6-12.1 HB2 MET 11 - HD2 ARG 55 far 4 86 5 - 6.1-24.6 HB2 MET 11 - HD3 ARG 55 far 4 82 5 - 7.2-24.5 HG2 PRO 57 - HD3 ARG 55 far 3 56 5 - 7.3-11.8 HB2 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.4-9.9 HB2 ARG 141 - HD2 ARG 140 far 0 80 0 - 7.5-9.8 HG2 PRO 57 - HD2 ARG 55 far 0 59 0 - 7.6-11.5 HB2 MET 11 - HD2 ARG 144 far 0 63 0 - 8.4-42.4 HD3 LYS 86 - HD2 ARG 140 far 0 54 0 - 8.6-16.7 HD3 LYS 86 - HD3 ARG 140 far 0 54 0 - 8.8-17.4 HB2 MET 11 - HD3 ARG 144 far 0 81 0 - 9.6-43.2 HB2 LYS 24 - HD2 ARG 55 far 0 86 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 4816 from aliabs.peaks (1.89, 3.20, 43.40 ppm; 4.57 A): 6 out of 29 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 1.9-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.7 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 79 79 100 100 1.9-4.1 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 1.9-4.0 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.0-3.6 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.0-3.4 4.0=100 HB3 ARG 140 - HD3 ARG 141 poor 20 99 20 - 5.0-8.6 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.6-12.0 HB3 ARG 141 - HD3 ARG 144 far 13 84 15 - 4.7-12.6 HB3 ARG 140 - HD2 ARG 141 far 10 100 10 - 5.0-8.8 HB3 ARG 140 - HD2 ARG 144 far 10 65 15 - 4.9-12.0 HB2 ARG 144 - HD3 ARG 140 far 7 67 10 - 3.1-13.3 HB2 ARG 144 - HD2 ARG 140 far 3 67 5 - 4.0-13.3 HB3 ARG 141 - HD2 ARG 144 far 3 65 5 - 5.4-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 84 0 - 6.9-13.5 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.5-8.7 HB3 ARG 141 - HD2 ARG 140 far 0 80 0 - 7.7-8.8 HB3 LYS 24 - HD2 ARG 55 far 0 84 0 - 8.1-19.4 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 8.2-13.3 HB3 GLN 111 - HD3 ARG 55 far 0 80 0 - 8.2-14.2 HB3 LYS 24 - HD3 ARG 55 far 0 80 0 - 8.3-19.7 HB2 LYS 36 - HD2 ARG 55 far 0 80 0 - 8.5-20.2 HB2 LYS 36 - HD3 ARG 55 far 0 76 0 - 8.8-19.9 HB3 LYS 48 - HD3 ARG 140 far 0 71 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 75 0 - 9.3-13.6 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 61 0 - 9.4-21.6 HB3 LYS 48 - HD2 ARG 140 far 0 71 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 75 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4817 from aliabs.peaks (1.61, 3.20, 43.40 ppm; 4.00 A): 6 out of 31 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 65 65 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 61 61 100 100 2.2-3.0 3.0=100 HG3 ARG 109 - HD2 ARG 140 poor 9 43 20 - 3.9-10.0 HG2 ARG 141 - HD3 ARG 144 far 8 84 10 - 4.6-13.6 HG3 ARG 144 - HD3 ARG 140 far 7 75 10 - 4.3-11.4 HG3 ARG 109 - HD3 ARG 140 far 4 43 10 - 4.4-11.3 HG2 ARG 144 - HD3 ARG 140 far 4 79 5 - 3.2-11.9 HG2 ARG 144 - HD2 ARG 140 far 4 79 5 - 4.7-12.1 HG3 ARG 144 - HD2 ARG 140 far 0 75 0 - 5.5-11.6 HG3 ARG 109 - HD3 ARG 144 far 0 46 0 - 5.6-19.1 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 5.8-12.5 HG3 ARG 49 - HD3 ARG 140 far 0 77 0 - 6.0-16.4 HG2 ARG 144 - HD3 ARG 141 far 0 99 0 - 6.1-11.6 HG2 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.3-13.7 HG3 ARG 49 - HD2 ARG 140 far 0 77 0 - 6.3-16.7 HG2 ARG 141 - HD2 ARG 140 far 0 80 0 - 6.4-10.9 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 6.8-12.2 HG3 ARG 109 - HD2 ARG 144 far 0 34 0 - 7.0-18.9 HG2 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.4-10.4 HB2 LEU 66 - HD3 ARG 55 far 0 53 0 - 8.4-16.0 HD2 LYS 24 - HD3 ARG 55 far 0 60 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 64 0 - 8.7-22.3 HB2 LEU 66 - HD2 ARG 55 far 0 57 0 - 8.8-15.4 HB3 LEU 64 - HD3 ARG 55 far 0 60 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 64 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 61 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4818 from aliabs.peaks (1.68, 3.20, 43.40 ppm; 4.39 A): 5 out of 31 assignments used, quality = 1.00: * HG3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.0 3.0=100 HG13 ILE 136 + HD2 ARG 140 OK 53 67 80 100 4.2-7.6 ~11575=42, ~11574=40...(44) HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 43 43 100 100 2.3-3.0 2.9=100 HB2 ARG 145 - HD2 ARG 140 poor 17 70 25 - 4.2-13.4 HB2 ARG 145 - HD3 ARG 144 poor 15 73 20 - 3.9-7.9 HG13 ILE 136 - HD3 ARG 140 poor 13 67 20 - 4.9-7.3 HB2 ARG 145 - HD2 ARG 144 far 8 56 15 - 3.4-8.6 HG2 ARG 140 - HD3 ARG 141 far 6 61 10 - 5.7-9.9 HG2 ARG 140 - HD3 ARG 144 far 5 46 10 - 4.4-12.1 HG LEU 26 - HD2 ARG 55 far 4 86 5 - 5.7-15.2 HG3 ARG 141 - HD3 ARG 144 far 4 84 5 - 5.8-13.0 HG2 ARG 140 - HD2 ARG 144 far 2 34 5 - 5.0-12.4 HB2 ARG 145 - HD3 ARG 140 lone 0 70 30 1 2.4-13.4 HG LEU 26 - HD3 ARG 55 far 0 82 0 - 6.0-15.7 HD2 LYS 86 - HD3 ARG 144 far 0 67 0 - 6.0-25.6 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 6.1-9.8 HG3 ARG 141 - HD2 ARG 144 far 0 65 0 - 6.2-13.3 HD2 LYS 86 - HD2 ARG 144 far 0 50 0 - 6.5-25.6 HB2 PRO 57 - HD3 ARG 55 far 0 53 0 - 6.7-12.1 HG3 ARG 141 - HD2 ARG 140 far 0 80 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 80 0 - 7.2-10.1 HB2 PRO 57 - HD2 ARG 55 far 0 57 0 - 7.4-11.6 HG13 ILE 136 - HD2 ARG 144 far 0 53 0 - 8.2-17.2 HG13 ILE 136 - HD3 ARG 144 far 0 70 0 - 8.7-17.8 HD2 LYS 86 - HD2 ARG 140 far 0 63 0 - 8.8-16.6 HB2 ARG 145 - HD3 ARG 141 far 0 92 0 - 8.9-15.3 HD2 LYS 86 - HD3 ARG 140 far 0 63 0 - 9.2-17.2 HG13 ILE 136 - HD2 ARG 141 far 0 90 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 89 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4819 from aliabs.peaks (3.20, 3.20, 43.40 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: * HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 89 89 - 100 HD3 ARG 55 + HD3 ARG 55 OK 83 83 - 100 HD3 ARG 144 + HD3 ARG 144 OK 75 75 - 100 HD2 ARG 140 + HD2 ARG 140 OK 70 70 - 100 HD3 ARG 140 + HD3 ARG 140 OK 70 70 - 100 HD2 ARG 144 + HD2 ARG 144 OK 50 50 - 100 Peak 4820 from aliabs.peaks (3.21, 3.20, 43.40 ppm; diagonal): 8 out of 8 assignments used, quality = 1.00: HD2 ARG 141 + HD2 ARG 141 OK 100 100 - 100 HD3 ARG 141 + HD3 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 88 88 - 100 HD3 ARG 55 + HD3 ARG 55 OK 80 80 - 100 HD2 ARG 140 + HD2 ARG 140 OK 75 75 - 100 HD3 ARG 140 + HD3 ARG 140 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 69 69 - 100 HD2 ARG 144 + HD2 ARG 144 OK 44 44 - 100 Reference assignment not found: HD3 ARG 141 - HD2 ARG 141 Peak 4823 from aliabs.peaks (4.24, 3.21, 43.40 ppm; 5.73 A): 7 out of 31 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 3.4-4.7 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 3.5-4.9 5.2=100 HA GLU 142 + HD2 ARG 141 OK 78 95 85 96 2.5-7.8 ~7854=55, 4796/3.0=30...(12) HA ARG 141 + HD3 ARG 140 OK 59 91 65 99 6.6-8.0 ~7837=57, ~7834=55...(17) HA GLU 142 + HD3 ARG 141 OK 56 97 60 96 2.5-7.8 ~7854=55, 4796/3.0=30...(12) HA SER 138 + HD3 ARG 141 OK 55 57 100 95 2.7-6.3 9717/3.5=40...(10) HA SER 138 + HD2 ARG 141 OK 54 56 100 96 1.9-6.8 9717/3.5=40...(11) HA ARG 141 - HD2 ARG 140 poor 18 91 20 - 6.5-8.0 HA GLU 142 - HD3 ARG 144 poor 16 63 25 - 6.6-11.1 HA ARG 141 - HD3 ARG 144 poor 14 70 20 - 2.1-11.1 HA SER 138 - HD3 ARG 144 poor 10 33 30 - 3.0-15.0 HA2 GLY 50 - HD2 ARG 140 far 8 78 10 - 6.6-16.1 HA ALA 134 - HD3 ARG 141 far 7 71 10 - 6.8-12.0 HA2 GLY 50 - HD3 ARG 140 far 4 78 5 - 5.2-16.5 HA ALA 134 - HD2 ARG 141 far 3 69 5 - 7.2-11.6 HA ARG 49 - HD3 ARG 140 far 2 47 5 - 5.4-18.3 HA ARG 49 - HD2 ARG 140 far 2 47 5 - 6.4-18.2 HA ALA 135 - HD3 ARG 144 far 0 44 0 - 7.5-19.3 HA ALA 134 - HD2 ARG 140 far 0 59 0 - 7.5-10.3 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.8-12.9 HA LYS 85 - HD3 ARG 144 far 0 67 0 - 7.8-30.0 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 7.9-12.6 HA ALA 134 - HD3 ARG 140 far 0 59 0 - 8.2-11.0 HA SER 138 - HD2 ARG 140 far 0 47 0 - 8.3-9.1 HA SER 138 - HD3 ARG 140 far 0 47 0 - 8.3-8.9 HA ALA 134 - HD3 ARG 144 far 0 42 0 - 8.8-18.2 HA ALA 135 - HD2 ARG 140 far 0 61 0 - 8.9-10.5 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 8.9-11.3 HA GLU 142 - HD2 ARG 140 far 0 85 0 - 9.0-11.5 HA THR 102 - HD3 ARG 144 far 0 45 0 - 9.1-27.2 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4824 from aliabs.peaks (1.82, 3.21, 43.40 ppm; 5.69 A): 2 out of 14 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-3.9 3.5=100 HD3 LYS 86 - HD3 ARG 144 poor 11 45 25 - 5.8-25.3 HB2 ARG 141 - HD3 ARG 144 far 10 70 15 - 3.6-12.1 HB2 MET 11 - HD2 ARG 55 far 4 84 5 - 6.1-24.6 HB2 MET 11 - HD3 ARG 55 far 0 75 0 - 7.2-24.5 HG2 PRO 57 - HD3 ARG 55 far 0 49 0 - 7.3-11.8 HB2 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.4-9.9 HB2 ARG 141 - HD2 ARG 140 far 0 91 0 - 7.5-9.8 HG2 PRO 57 - HD2 ARG 55 far 0 57 0 - 7.6-11.5 HD3 LYS 86 - HD2 ARG 140 far 0 64 0 - 8.6-16.7 HD3 LYS 86 - HD3 ARG 140 far 0 64 0 - 8.8-17.4 HB2 MET 11 - HD3 ARG 144 far 0 67 0 - 9.6-43.2 HB2 LYS 24 - HD2 ARG 55 far 0 83 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 4825 from aliabs.peaks (1.89, 3.21, 43.40 ppm; 4.64 A): 5 out of 26 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 1.9-3.7 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 91 91 100 100 1.9-4.1 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 1.9-4.0 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.0-3.6 4.0=100 HB3 ARG 140 - HD3 ARG 141 poor 20 100 20 - 5.0-8.6 HB3 ARG 140 - HD3 ARG 144 poor 14 69 20 - 3.6-12.0 HB3 ARG 141 - HD3 ARG 144 far 10 70 15 - 4.7-12.6 HB3 ARG 140 - HD2 ARG 141 far 10 99 10 - 5.0-8.8 HB2 ARG 144 - HD3 ARG 140 far 8 78 10 - 3.1-13.3 HB2 ARG 144 - HD2 ARG 140 far 4 78 5 - 4.0-13.3 HB3 GLN 111 - HD2 ARG 55 far 0 81 0 - 6.9-13.5 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.5-8.7 HB3 ARG 141 - HD2 ARG 140 far 0 91 0 - 7.7-8.8 HB3 LYS 24 - HD2 ARG 55 far 0 81 0 - 8.1-19.4 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 8.2-13.3 HB3 GLN 111 - HD3 ARG 55 far 0 72 0 - 8.2-14.2 HB3 LYS 24 - HD3 ARG 55 far 0 72 0 - 8.3-19.7 HB2 LYS 36 - HD2 ARG 55 far 0 77 0 - 8.5-20.2 HB2 LYS 36 - HD3 ARG 55 far 0 68 0 - 8.8-19.9 HB3 LYS 48 - HD3 ARG 140 far 0 83 0 - 9.1-21.0 HB3 GLN 111 - HD2 ARG 140 far 0 86 0 - 9.3-13.6 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 9.3-12.9 HB2 LYS 48 - HD3 ARG 140 far 0 72 0 - 9.4-21.6 HB3 LYS 48 - HD2 ARG 140 far 0 83 0 - 9.6-21.1 HB3 GLN 111 - HD3 ARG 140 far 0 86 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4826 from aliabs.peaks (1.61, 3.21, 43.40 ppm; 3.93 A): 4 out of 27 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.3-3.0 3.0=100 HG3 ARG 144 - HD3 ARG 140 far 9 86 10 - 4.3-11.4 HG3 ARG 109 - HD2 ARG 140 far 8 52 15 - 3.9-10.0 HG2 ARG 141 - HD3 ARG 144 far 7 70 10 - 4.6-13.6 HG3 ARG 109 - HD3 ARG 140 far 5 52 10 - 4.4-11.3 HG2 ARG 144 - HD3 ARG 140 far 5 91 5 - 3.2-11.9 HG2 ARG 144 - HD2 ARG 140 far 5 91 5 - 4.7-12.1 HG3 ARG 144 - HD2 ARG 140 far 0 86 0 - 5.5-11.6 HG3 ARG 109 - HD3 ARG 144 far 0 36 0 - 5.6-19.1 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 5.8-12.5 HG3 ARG 49 - HD3 ARG 140 far 0 88 0 - 6.0-16.4 HG2 ARG 144 - HD3 ARG 141 far 0 100 0 - 6.1-11.6 HG3 ARG 49 - HD2 ARG 140 far 0 88 0 - 6.3-16.7 HG2 ARG 141 - HD2 ARG 140 far 0 91 0 - 6.4-10.9 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 6.8-12.2 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.4-10.4 HB2 LEU 66 - HD3 ARG 55 far 0 47 0 - 8.4-16.0 HD2 LYS 24 - HD3 ARG 55 far 0 53 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 61 0 - 8.7-22.3 HB2 LEU 66 - HD2 ARG 55 far 0 54 0 - 8.8-15.4 HB3 LEU 64 - HD3 ARG 55 far 0 53 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 61 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 59 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4827 from aliabs.peaks (1.68, 3.21, 43.40 ppm; 4.44 A): 5 out of 26 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 136 + HD2 ARG 140 OK 62 78 80 100 4.2-7.6 ~11575=43, ~11574=41...(44) HG2 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.3-3.0 2.9=100 HG13 ILE 136 - HD3 ARG 140 poor 19 78 25 - 4.9-7.3 HB2 ARG 145 - HD3 ARG 144 poor 12 60 20 - 3.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 6 63 10 - 5.7-9.9 HG2 ARG 140 - HD3 ARG 144 far 5 36 15 - 4.4-12.1 HG LEU 26 - HD2 ARG 55 far 4 84 5 - 5.7-15.2 HG3 ARG 141 - HD3 ARG 144 far 3 70 5 - 5.8-13.0 HB2 ARG 145 - HD3 ARG 140 lone 0 81 30 1 2.4-13.4 HB2 ARG 145 - HD2 ARG 140 lone 0 81 25 1 4.2-13.4 HG LEU 26 - HD3 ARG 55 far 0 75 0 - 6.0-15.7 HD2 LYS 86 - HD3 ARG 144 far 0 54 0 - 6.0-25.6 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 6.1-9.8 HB2 PRO 57 - HD3 ARG 55 far 0 47 0 - 6.7-12.1 HG3 ARG 141 - HD2 ARG 140 far 0 91 0 - 6.8-10.7 HG3 ARG 141 - HD3 ARG 140 far 0 91 0 - 7.2-10.1 HB2 PRO 57 - HD2 ARG 55 far 0 54 0 - 7.4-11.6 HG13 ILE 136 - HD3 ARG 144 far 0 57 0 - 8.7-17.8 HD2 LYS 86 - HD2 ARG 140 far 0 74 0 - 8.8-16.6 HB2 ARG 145 - HD3 ARG 141 far 0 93 0 - 8.9-15.3 HD2 LYS 86 - HD3 ARG 140 far 0 74 0 - 9.2-17.2 HG13 ILE 136 - HD2 ARG 141 far 0 89 0 - 9.7-13.7 HG13 ILE 136 - HD3 ARG 141 far 0 90 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 4828 from aliabs.peaks (3.20, 3.21, 43.40 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD2 ARG 55 + HD2 ARG 55 OK 86 86 - 100 HD3 ARG 140 + HD3 ARG 140 OK 81 81 - 100 HD2 ARG 140 + HD2 ARG 140 OK 81 81 - 100 HD3 ARG 55 + HD3 ARG 55 OK 75 75 - 100 HD3 ARG 144 + HD3 ARG 144 OK 61 61 - 100 Reference assignment not found: HD2 ARG 141 - HD3 ARG 141 Peak 4829 from aliabs.peaks (3.21, 3.21, 43.40 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HD3 ARG 141 + HD3 ARG 141 OK 100 100 - 100 HD2 ARG 141 + HD2 ARG 141 OK 99 99 - 100 HD3 ARG 140 + HD3 ARG 140 OK 86 86 - 100 HD2 ARG 140 + HD2 ARG 140 OK 86 86 - 100 HD2 ARG 55 + HD2 ARG 55 OK 85 85 - 100 HD3 ARG 55 + HD3 ARG 55 OK 72 72 - 100 HD3 ARG 144 + HD3 ARG 144 OK 55 55 - 100 Peak 4832 from aliabs.peaks (4.25, 4.25, 56.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 142 + HA GLU 142 OK 100 100 - 100 HA ARG 141 + HA ARG 141 OK 80 80 - 100 Peak 4833 from aliabs.peaks (1.98, 4.25, 56.56 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 142 - HA ARG 141 far 4 86 5 - 4.5-6.6 QE MET 113 - HA ARG 141 far 0 63 0 - 9.8-13.9 Violated in 3 structures by 0.00 A. Peak 4834 from aliabs.peaks (2.10, 4.25, 56.56 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.4-3.0 4846=89, 1.8/4833=64...(27) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-6.6 Violated in 13 structures by 0.05 A. Peak 4835 from aliabs.peaks (2.32, 4.25, 56.56 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.0-3.3 4853=100, 1.8/4836=81...(24) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 4836 from aliabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.1-3.2 4860=64, 1.8/4835=64...(14) HG3 GLU 142 - HA ARG 141 far 13 86 15 - 3.5-6.7 Violated in 14 structures by 0.05 A. Peak 4839 from aliabs.peaks (4.25, 1.98, 29.77 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.6-3.0 3.0=100 HA ARG 141 - HB2 GLU 142 far 10 97 10 - 4.5-6.6 HA SER 138 - HB2 GLU 142 far 8 85 10 - 4.0-9.0 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 8.9-13.4 Violated in 3 structures by 0.00 A. Peak 4840 from aliabs.peaks (1.98, 1.98, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HB2 GLU 142 OK 100 100 - 100 Peak 4841 from aliabs.peaks (2.10, 1.98, 29.77 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4842 from aliabs.peaks (2.32, 1.98, 29.77 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4843 from aliabs.peaks (2.27, 1.98, 29.77 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4846 from aliabs.peaks (4.25, 2.10, 29.77 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 5.5-6.6 HA SER 138 - HB3 GLU 142 far 0 85 0 - 5.8-8.9 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 4847 from aliabs.peaks (1.98, 2.10, 29.77 ppm; 2.50 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 61 + HB3 LYS 61 OK 34 34 100 100 1.8-1.8 1.8=100 QE MET 11 - HB3 LYS 61 far 6 56 10 - 3.5-9.2 HB3 MET 11 - HB3 LYS 61 far 0 45 0 - 6.0-11.7 QE MET 113 - HB2 GLU 131 far 0 62 0 - 7.2-9.7 HB VAL 63 - HB3 LYS 61 far 0 44 0 - 7.9-9.7 QE MET 59 - HB3 LYS 61 far 0 37 0 - 8.2-10.8 HG3 GLU 122 - HB2 GLU 131 far 0 42 0 - 9.3-17.5 QE MET 113 - HB3 GLU 142 far 0 81 0 - 9.6-14.6 HB ILE 56 - HB3 LYS 61 far 0 62 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 4848 from aliabs.peaks (2.10, 2.10, 29.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 142 + HB3 GLU 142 OK 100 100 - 100 HB2 GLU 131 + HB2 GLU 131 OK 80 80 - 100 HB3 LYS 61 + HB3 LYS 61 OK 56 56 - 100 Peak 4849 from aliabs.peaks (2.32, 2.10, 29.77 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 98 - HB3 LYS 61 far 0 41 0 - 6.8-10.2 HG3 GLU 81 - HB2 GLU 131 far 0 45 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4850 from aliabs.peaks (2.27, 2.10, 29.77 ppm; 2.93 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.8-3.0 3.0=93, 1.8/4855=72...(21) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.3-3.0 2.9=100 HG2 GLN 62 - HB3 LYS 61 far 8 55 15 - 3.0-7.6 HG3 GLN 62 - HB3 LYS 61 far 3 54 5 - 4.4-7.4 HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 6.2-9.0 HG3 GLU 120 - HB2 GLU 131 far 0 73 0 - 7.0-13.5 HG2 GLU 120 - HB2 GLU 131 far 0 81 0 - 7.0-14.0 HB3 MET 113 - HB2 GLU 131 far 0 85 0 - 8.6-13.9 HG2 MET 113 - HB2 GLU 131 far 0 58 0 - 8.8-13.6 HG3 GLU 81 - HB2 GLU 131 far 0 66 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4853 from aliabs.peaks (4.25, 2.32, 36.46 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.0-3.3 4.0=100 HA ARG 141 - HG2 GLU 142 far 14 97 15 - 5.3-6.6 HA SER 138 - HG2 GLU 142 far 8 85 10 - 4.7-9.2 HB THR 102 - HG2 GLU 142 far 0 90 0 - 9.1-22.6 Violated in 0 structures by 0.00 A. Peak 4854 from aliabs.peaks (1.98, 2.32, 36.46 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4855 from aliabs.peaks (2.10, 2.32, 36.46 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4856 from aliabs.peaks (2.32, 2.32, 36.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + HG2 GLU 142 OK 100 100 - 100 Peak 4857 from aliabs.peaks (2.27, 2.32, 36.46 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4860 from aliabs.peaks (4.25, 2.27, 36.46 ppm; 4.21 A): 1 out of 17 assignments used, quality = 1.00: * HA GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.1-3.2 4.0=100 HA ARG 141 - HG3 GLU 142 poor 19 97 20 - 3.5-6.7 HA SER 138 - HG3 GLU 142 far 13 85 15 - 5.3-8.3 HB THR 99 - HG2 GLU 90 far 3 58 5 - 4.9-11.3 HB THR 99 - HG3 GLU 90 far 2 33 5 - 3.3-12.7 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.2-7.8 HA LEU 95 - HG3 GLU 75 far 0 44 0 - 6.3-13.1 HA LYS 93 - HG2 GLU 90 far 0 44 0 - 7.2-9.9 HA LEU 95 - HG2 GLU 90 far 0 44 0 - 7.4-13.1 HB THR 92 - HG2 GLU 90 far 0 76 0 - 8.1-9.5 HA LYS 93 - HG3 GLU 90 far 0 25 0 - 8.2-10.0 HB THR 92 - HG3 GLU 90 far 0 45 0 - 8.2-9.9 HA LYS 85 - HG3 GLU 90 far 0 34 0 - 8.7-10.9 HA LEU 95 - HG3 GLU 90 far 0 25 0 - 8.7-13.6 HA LYS 85 - HG2 GLU 90 far 0 60 0 - 8.9-10.9 HB THR 102 - HG3 GLU 142 far 0 90 0 - 9.8-23.2 HA LEU 95 - HG3 GLU 120 far 0 31 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 4861 from aliabs.peaks (1.98, 2.27, 36.46 ppm; 4.39 A): 6 out of 23 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 74 74 100 100 2.2-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 54 54 100 100 2.4-3.0 3.0=100 HB3 ARG 124 + HG2 GLU 120 OK 46 66 100 70 1.7-5.6 9495/9494=32...(10) HB3 ARG 124 + HG3 GLU 120 OK 33 51 100 66 2.6-5.8 9495/9494=28...(12) HB3 GLU 90 + HG3 GLU 90 OK 31 31 100 100 2.6-3.0 3.0=100 QE MET 113 - HG3 GLU 120 poor 11 38 30 - 3.1-10.4 HB3 GLU 90 - HG3 GLU 75 far 8 54 15 - 5.3-9.6 QE MET 113 - HG2 GLU 120 far 5 50 10 - 3.9-10.0 HG3 GLU 122 - HG2 GLU 120 far 3 34 10 - 4.3-9.9 HG3 GLU 122 - HG3 GLU 120 far 0 25 0 - 6.0-9.5 QE MET 113 - HG2 GLU 131 far 0 64 0 - 6.6-9.7 HB3 GLU 75 - HG2 GLU 120 far 0 69 0 - 6.6-15.8 HB3 GLU 75 - HG3 GLU 120 far 0 54 0 - 6.9-14.4 HB3 GLU 75 - HG3 GLU 90 far 0 45 0 - 7.0-11.9 QE MET 59 - HG3 GLU 90 far 0 26 0 - 7.6-13.5 HB3 GLU 75 - HG2 GLU 90 far 0 75 0 - 7.7-11.2 HB2 LYS 34 - HG2 GLU 120 far 0 50 0 - 7.7-23.2 QE MET 59 - HG2 GLU 90 far 0 46 0 - 7.9-12.9 HB2 LYS 34 - HG3 GLU 120 far 0 38 0 - 8.0-22.1 HB3 ARG 124 - HG3 GLU 75 far 0 70 0 - 8.4-11.6 HG3 GLU 122 - HG2 GLU 131 far 0 44 0 - 9.4-17.1 QE MET 113 - HG3 GLU 75 far 0 54 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 4862 from aliabs.peaks (2.10, 2.27, 36.46 ppm; 3.18 A): 2 out of 26 assignments used, quality = 1.00: * HB3 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 131 + HG2 GLU 131 OK 82 82 100 100 2.3-3.0 2.9=100 HB VAL 73 - HG3 GLU 120 poor 7 34 20 - 4.1-8.7 HB VAL 73 - HG2 GLU 120 far 0 45 0 - 4.8-9.7 HG2 GLU 122 - HG2 GLU 120 far 0 70 0 - 4.9-10.5 HB VAL 73 - HG3 GLU 75 far 0 48 0 - 5.4-7.2 HB2 PRO 129 - HG2 GLU 120 far 0 67 0 - 5.5-12.0 HB2 PRO 129 - HG3 GLU 120 far 0 51 0 - 5.9-11.7 HG2 PRO 118 - HG2 GLU 120 far 0 65 0 - 6.2-10.7 HG2 GLU 122 - HG3 GLU 120 far 0 55 0 - 6.5-10.2 HG2 PRO 118 - HG2 GLU 131 far 0 81 0 - 6.7-14.8 HB2 GLU 131 - HG3 GLU 120 far 0 51 0 - 7.0-13.5 HB2 GLU 131 - HG2 GLU 120 far 0 66 0 - 7.0-14.0 HG2 PRO 118 - HG3 GLU 120 far 0 50 0 - 7.2-11.2 HB2 PRO 129 - HG2 GLU 131 far 0 83 0 - 7.2-9.7 HD2 ARG 49 - HG2 GLU 120 far 0 61 0 - 7.7-14.2 HB VAL 73 - HG2 GLU 90 far 0 48 0 - 7.8-11.8 HB VAL 73 - HG3 GLU 90 far 0 27 0 - 8.0-11.9 HA ARG 35 - HG3 GLU 120 far 0 31 0 - 8.6-17.3 HD2 ARG 49 - HG3 GLU 120 far 0 47 0 - 8.7-13.8 HA ARG 35 - HG2 GLU 120 far 0 41 0 - 9.1-18.5 HB2 LEU 26 - HG3 GLU 75 far 0 64 0 - 9.5-16.4 HB2 LEU 26 - HG3 GLU 120 far 0 46 0 - 9.8-16.7 HB VAL 73 - HG2 GLU 131 far 0 57 0 - 9.8-15.2 HG2 GLU 122 - HG2 GLU 131 far 0 87 0 - 9.8-17.8 HB2 LEU 26 - HG2 GLU 120 far 0 60 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 4863 from aliabs.peaks (2.32, 2.27, 36.46 ppm; 2.50 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG3 GLU 90 far 0 21 0 - 7.4-12.1 HG3 GLU 81 - HG3 GLU 120 far 0 26 0 - 7.9-13.1 HG3 GLU 81 - HG3 GLU 75 far 0 38 0 - 8.1-11.0 HE2 LYS 123 - HG2 GLU 120 far 0 41 0 - 8.1-12.5 HG3 GLU 81 - HG2 GLU 131 far 0 46 0 - 8.7-12.0 HG3 GLU 81 - HG2 GLU 90 far 0 39 0 - 8.7-11.9 HE2 LYS 123 - HG3 GLU 120 far 0 31 0 - 8.9-13.1 HB2 PRO 98 - HG3 GLU 90 far 0 29 0 - 9.0-16.3 HG3 GLU 81 - HG2 GLU 120 far 0 35 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 4864 from aliabs.peaks (2.27, 2.27, 36.46 ppm; diagonal): 7 out of 7 assignments used, quality = 1.00: * HG3 GLU 142 + HG3 GLU 142 OK 100 100 - 100 HG2 GLU 131 + HG2 GLU 131 OK 87 87 - 100 HG2 GLU 90 + HG2 GLU 90 OK 76 76 - 100 HG2 GLU 120 + HG2 GLU 120 OK 67 67 - 100 HG3 GLU 75 + HG3 GLU 75 OK 64 64 - 100 HG3 GLU 120 + HG3 GLU 120 OK 46 46 - 100 HG3 GLU 90 + HG3 GLU 90 OK 35 35 - 100 Peak 4867 from aliabs.peaks (3.92, 3.92, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA2 GLY 143 OK 100 100 - 100 Peak 4868 from aliabs.peaks (3.96, 3.92, 45.14 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 103 - HA2 GLY 143 far 0 100 0 - 8.0-17.8 HA PHE 106 - HA2 GLY 143 far 0 99 0 - 8.6-15.9 Violated in 0 structures by 0.00 A. Peak 4871 from aliabs.peaks (3.92, 3.96, 45.14 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4872 from aliabs.peaks (3.96, 3.96, 45.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 143 + HA3 GLY 143 OK 100 100 - 100 Peak 4875 from aliabs.peaks (4.37, 4.37, 55.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 144 + HA ARG 144 OK 100 100 - 100 Peak 4876 from aliabs.peaks (1.87, 4.37, 55.57 ppm; 2.71 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 144 + HA ARG 144 OK 99 100 100 99 2.3-2.9 3.0=75, 1.8/4877=57...(33) HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.3-12.5 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 6.9-11.2 Violated in 2 structures by 0.01 A. Peak 4877 from aliabs.peaks (1.73, 4.37, 55.57 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.0 3.0=97, 1.8/4876=75...(32) HG3 ARG 140 - HA ARG 144 far 5 97 5 - 4.4-12.2 HD2 LYS 86 - HA ARG 144 far 0 60 0 - 5.5-22.6 HB3 ARG 109 - HA ARG 144 far 0 99 0 - 6.6-19.1 Violated in 18 structures by 0.04 A. Peak 4878 from aliabs.peaks (1.60, 4.37, 55.57 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-3.2 3.0/4876=58, 4902=53...(46) HG3 ARG 144 + HA ARG 144 OK 93 93 100 100 3.6-4.0 3.0/4876=58, 3.0/4877=53...(46) HG3 ARG 109 - HA ARG 144 far 0 73 0 - 6.0-16.6 HG2 ARG 141 - HA ARG 144 far 0 100 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 4879 from aliabs.peaks (1.62, 4.37, 55.57 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HA ARG 144 OK 100 100 100 100 3.6-4.0 3.0/4876=50, 3.0/4877=46...(46) HG2 ARG 144 + HA ARG 144 OK 93 93 100 99 2.6-3.2 3.0/4876=50, 3.0/4877=46...(46) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 7.3-11.2 Violated in 2 structures by 0.01 A. Peak 4880 from aliabs.peaks (3.18, 4.37, 55.57 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-5.0 4.0/4876=61, 4.0/4877=57...(38) HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.8-4.6 4.0/4876=61, 4.0/4877=57...(38) HD2 ARG 141 - HA ARG 144 far 0 87 0 - 8.3-12.2 HD3 ARG 141 - HA ARG 144 far 0 78 0 - 8.4-12.3 Violated in 1 structures by 0.01 A. Peak 4881 from aliabs.peaks (3.19, 4.37, 55.57 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.8-4.6 4.0/4876=61, 4.0/4877=57...(38) HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.6-5.0 4.0/4876=61, 4.0/4877=57...(38) HD3 ARG 140 - HA ARG 144 far 3 65 5 - 3.7-14.0 HD2 ARG 140 - HA ARG 144 far 3 65 5 - 4.3-14.2 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 8.3-12.2 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 8.4-12.3 Violated in 1 structures by 0.01 A. Peak 4884 from aliabs.peaks (4.37, 1.87, 30.76 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 144 - HB3 ARG 141 far 0 57 0 - 6.9-11.2 HB THR 51 - HB2 ARG 144 far 0 98 0 - 8.4-21.4 HB THR 51 - HB3 ARG 141 far 0 53 0 - 8.8-17.9 Violated in 0 structures by 0.00 A. Peak 4885 from aliabs.peaks (1.87, 1.87, 30.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 144 + HB2 ARG 144 OK 100 100 - 100 HB3 ARG 141 + HB3 ARG 141 OK 46 46 - 100 Peak 4886 from aliabs.peaks (1.73, 1.87, 30.76 ppm; 2.69 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 5.1-12.2 HD2 LYS 86 - HB2 ARG 144 far 0 60 0 - 5.4-24.0 HB3 ARG 109 - HB2 ARG 144 far 0 99 0 - 5.4-20.2 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.5-11.1 HG3 ARG 140 - HB3 ARG 141 far 0 52 0 - 6.0-7.0 HB2 LYS 85 - HB2 ARG 144 far 0 97 0 - 9.7-29.7 Violated in 0 structures by 0.00 A. Peak 4887 from aliabs.peaks (1.60, 1.87, 30.76 ppm; 4.13 A): 3 out of 8 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.6-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 56 56 100 100 2.2-3.0 2.8=100 HG2 ARG 144 - HB3 ARG 141 poor 11 57 20 - 4.4-10.1 HG3 ARG 144 - HB3 ARG 141 poor 10 48 20 - 3.8-10.8 HG3 ARG 109 - HB2 ARG 144 far 4 73 5 - 5.1-17.7 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 7.3-12.4 HG3 ARG 109 - HB3 ARG 141 far 0 35 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4888 from aliabs.peaks (1.62, 1.87, 30.76 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 ARG 144 + HB2 ARG 144 OK 93 93 100 100 2.5-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 2.2-3.0 2.8=100 HG3 ARG 144 - HB3 ARG 141 far 6 57 10 - 3.8-10.8 HG2 ARG 144 - HB3 ARG 141 far 5 48 10 - 4.4-10.1 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 7.3-12.4 Violated in 0 structures by 0.00 A. Peak 4889 from aliabs.peaks (3.18, 1.87, 30.76 ppm; 5.39 A): 4 out of 8 assignments used, quality = 1.00: * HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.4 4.0=100 HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.6 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 1.9-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.2-3.7 3.5=100 HD2 ARG 144 - HB3 ARG 141 poor 17 57 30 - 5.4-12.4 HD3 ARG 144 - HB3 ARG 141 poor 11 56 20 - 4.7-12.6 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 8.2-13.3 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4890 from aliabs.peaks (3.19, 1.87, 30.76 ppm; 5.50 A): 4 out of 12 assignments used, quality = 1.00: * HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.6 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-3.4 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 1.9-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.2-3.7 3.5=100 HD2 ARG 144 - HB3 ARG 141 poor 20 56 35 - 5.4-12.4 HD3 ARG 140 - HB2 ARG 144 poor 13 65 20 - 3.1-13.3 HD3 ARG 144 - HB3 ARG 141 poor 11 57 20 - 4.7-12.6 HD2 ARG 140 - HB2 ARG 144 far 7 65 10 - 4.0-13.3 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 7.5-8.7 HD2 ARG 140 - HB3 ARG 141 far 0 30 0 - 7.7-8.8 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 8.2-13.3 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4893 from aliabs.peaks (4.37, 1.73, 30.76 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 51 - HB3 ARG 144 far 0 98 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 4894 from aliabs.peaks (1.87, 1.73, 30.76 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 140 - HB3 ARG 144 far 0 83 0 - 5.2-10.8 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 5.5-11.1 Violated in 0 structures by 0.00 A. Peak 4895 from aliabs.peaks (1.73, 1.73, 30.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 144 + HB3 ARG 144 OK 100 100 - 100 Peak 4896 from aliabs.peaks (1.60, 1.73, 30.76 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.2-2.4 3.0=100 HG3 ARG 109 - HB3 ARG 144 far 4 73 5 - 4.5-16.3 HG2 ARG 141 - HB3 ARG 144 far 0 100 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 4897 from aliabs.peaks (1.62, 1.73, 30.76 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.2-2.4 3.0=100 HG2 ARG 144 + HB3 ARG 144 OK 93 93 100 100 2.6-3.0 3.0=100 HG2 ARG 141 - HB3 ARG 144 far 0 97 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 4898 from aliabs.peaks (3.18, 1.73, 30.76 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 3.0-3.9 4.0=100 HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.8-4.2 4.0=100 HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 7.9-13.0 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 4899 from aliabs.peaks (3.19, 1.73, 30.76 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.8-4.2 4.0=100 HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 3.0-3.9 4.0=100 HD3 ARG 140 - HB3 ARG 144 far 10 65 15 - 4.6-12.0 HD2 ARG 140 - HB3 ARG 144 far 3 65 5 - 5.7-11.9 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 7.9-13.0 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 4902 from aliabs.peaks (4.37, 1.60, 27.30 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.6-3.2 3.9=79, 4876/3.0=73...(46) HA ARG 144 + HG3 ARG 144 OK 81 81 100 100 3.6-4.0 3.9=79, 4876/3.0=73...(46) HB THR 51 - HG3 ARG 49 far 0 49 0 - 5.6-7.3 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 7.3-11.2 HB THR 51 - HG2 ARG 144 far 0 98 0 - 9.1-20.9 HB THR 51 - HG3 ARG 144 far 0 76 0 - 9.6-19.3 HB THR 51 - HG2 ARG 141 far 0 97 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 4903 from aliabs.peaks (1.87, 1.60, 27.30 ppm; 3.04 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 2.2-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.6-3.0 3.0=100 HB2 LYS 48 - HG3 ARG 49 poor 16 52 30 - 2.8-6.6 HB3 LYS 48 - HG3 ARG 49 poor 14 52 55 50 3.1-6.4 4.3/6458=13, 665/1.8=8...(11) HB3 ARG 140 - HG2 ARG 144 far 8 83 10 - 4.2-10.3 HB3 ARG 141 - HG2 ARG 144 far 5 90 5 - 4.4-10.1 HB3 ARG 140 - HG2 ARG 141 far 4 81 5 - 3.9-7.8 HB3 ARG 141 - HG3 ARG 144 far 3 67 5 - 3.8-10.8 HB3 ARG 140 - HG3 ARG 144 far 3 60 5 - 4.1-10.2 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 7.3-12.4 HB3 ARG 140 - HG3 ARG 49 far 0 37 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 4904 from aliabs.peaks (1.73, 1.60, 27.30 ppm; 2.54 A): 3 out of 12 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 98 100 100 98 2.6-3.0 3.0=63, 4897/1.8=27...(39) HB3 ARG 144 + HG3 ARG 144 OK 79 81 100 98 2.2-2.4 3.0=63, 4896/1.8=26...(39) HB2 ARG 49 + HG3 ARG 49 OK 42 48 100 89 2.2-3.0 3.0=62, 3.0/1243=23...(12) HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 4.8-10.3 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 5.5-9.9 HD2 LYS 86 - HG3 ARG 144 far 0 42 0 - 5.7-23.3 HB3 ARG 109 - HG3 ARG 144 far 0 77 0 - 5.9-19.0 HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 6.7-8.9 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 7.0-11.6 HD2 LYS 86 - HG2 ARG 144 far 0 60 0 - 7.2-23.3 HB3 ARG 109 - HG2 ARG 144 far 0 99 0 - 7.7-19.2 HG3 ARG 140 - HG3 ARG 49 far 0 49 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 4905 from aliabs.peaks (1.60, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 144 + HG2 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 99 99 - 100 HG3 ARG 144 + HG3 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 47 47 - 100 Peak 4906 from aliabs.peaks (1.62, 1.60, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 141 + HG2 ARG 141 OK 96 96 - 100 HG2 ARG 144 + HG2 ARG 144 OK 93 93 - 100 HG3 ARG 144 + HG3 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 53 53 - 100 Reference assignment not found: HG3 ARG 144 - HG2 ARG 144 Peak 4907 from aliabs.peaks (3.18, 1.60, 27.30 ppm; 3.33 A): 6 out of 14 assignments used, quality = 1.00: * HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 76 76 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 5 99 5 - 4.6-13.6 HG3 MET 46 - HG3 ARG 49 far 1 24 5 - 4.5-7.6 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 5.8-12.5 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-13.7 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 6.8-12.2 HA LEU 39 - HG3 ARG 49 far 0 44 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4908 from aliabs.peaks (3.19, 1.60, 27.30 ppm; 3.34 A): 6 out of 23 assignments used, quality = 1.00: * HD3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 93 93 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 10 29 35 - 3.3-8.4 HD3 ARG 144 - HG2 ARG 141 far 5 99 5 - 4.6-13.6 HD3 ARG 140 - HG3 ARG 144 far 5 46 10 - 4.3-11.4 HD3 ARG 140 - HG2 ARG 144 far 3 65 5 - 3.2-11.9 HD2 ARG 140 - HG2 ARG 144 far 3 65 5 - 4.7-12.1 HG3 MET 46 - HG3 ARG 49 far 2 31 5 - 4.5-7.6 HD2 ARG 140 - HG3 ARG 144 far 0 46 0 - 5.5-11.6 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 28 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 6.3-13.7 HD2 ARG 140 - HG3 ARG 49 far 0 28 0 - 6.3-16.7 HD2 ARG 140 - HG2 ARG 141 far 0 64 0 - 6.4-10.9 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 64 0 - 7.4-10.4 HA LEU 39 - HG3 ARG 49 far 0 49 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4911 from aliabs.peaks (4.37, 1.62, 27.30 ppm; 3.63 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 100 100 100 100 3.6-4.0 3.9=79, 4876/3.0=73...(46) HA ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.6-3.2 3.9=79, 4876/3.0=73...(46) HB THR 51 - HG3 ARG 49 far 0 64 0 - 5.6-7.3 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 7.3-11.2 HB THR 51 - HG2 ARG 144 far 0 76 0 - 9.1-20.9 HB THR 51 - HG3 ARG 144 far 0 98 0 - 9.6-19.3 HB THR 51 - HG2 ARG 141 far 0 88 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 4912 from aliabs.peaks (1.87, 1.62, 27.30 ppm; 2.98 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.5-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 2.2-3.0 2.8=100 HB3 LYS 48 - HG3 ARG 49 poor 17 67 50 50 3.1-6.4 4.3/1274=16, 665/1.8=8...(11) HB2 LYS 48 - HG3 ARG 49 poor 17 67 25 - 2.8-6.6 HB3 ARG 140 - HG2 ARG 144 far 6 60 10 - 4.2-10.3 HB3 ARG 141 - HG3 ARG 144 far 5 90 5 - 3.8-10.8 HB3 ARG 140 - HG3 ARG 144 far 4 83 5 - 4.1-10.2 HB3 ARG 140 - HG2 ARG 141 far 4 71 5 - 3.9-7.8 HB3 ARG 141 - HG2 ARG 144 far 3 67 5 - 4.4-10.1 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 7.3-12.4 HB3 ARG 140 - HG3 ARG 49 far 0 49 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 4913 from aliabs.peaks (1.73, 1.62, 27.30 ppm; 2.50 A): 3 out of 12 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 98 100 100 98 2.2-2.4 3.0=61, 4896/1.8=25...(39) HB3 ARG 144 + HG2 ARG 144 OK 79 81 100 98 2.6-3.0 3.0=61, 4897/1.8=26...(39) HB2 ARG 49 + HG3 ARG 49 OK 55 62 100 89 2.2-3.0 3.0=59, 3.0/1243=24...(13) HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 4.8-10.3 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 5.5-9.9 HD2 LYS 86 - HG3 ARG 144 far 0 60 0 - 5.7-23.3 HB3 ARG 109 - HG3 ARG 144 far 0 99 0 - 5.9-19.0 HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 6.7-8.9 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 7.0-11.6 HD2 LYS 86 - HG2 ARG 144 far 0 42 0 - 7.2-23.3 HB3 ARG 109 - HG2 ARG 144 far 0 77 0 - 7.7-19.2 HG3 ARG 140 - HG3 ARG 49 far 0 63 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 4914 from aliabs.peaks (1.60, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 144 + HG3 ARG 144 OK 93 93 - 100 HG2 ARG 141 + HG2 ARG 141 OK 91 91 - 100 HG2 ARG 144 + HG2 ARG 144 OK 81 81 - 100 HG3 ARG 49 + HG3 ARG 49 OK 61 61 - 100 Reference assignment not found: HG2 ARG 144 - HG3 ARG 144 Peak 4915 from aliabs.peaks (1.62, 1.62, 27.30 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 144 + HG3 ARG 144 OK 100 100 - 100 HG2 ARG 141 + HG2 ARG 141 OK 87 87 - 100 HG2 ARG 144 + HG2 ARG 144 OK 70 70 - 100 HG3 ARG 49 + HG3 ARG 49 OK 68 68 - 100 Peak 4916 from aliabs.peaks (3.18, 1.62, 27.30 ppm; 3.30 A): 6 out of 14 assignments used, quality = 1.00: * HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.3-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.2-3.0 3.0=100 HD3 ARG 144 - HG2 ARG 141 far 5 91 5 - 4.6-13.6 HG3 MET 46 - HG3 ARG 49 far 2 32 5 - 4.5-7.6 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 5.8-12.5 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 92 0 - 6.3-13.7 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 6.8-12.2 HA LEU 39 - HG3 ARG 49 far 0 57 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4917 from aliabs.peaks (3.19, 1.62, 27.30 ppm; 3.31 A): 6 out of 23 assignments used, quality = 1.00: * HD3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 83 83 100 100 2.3-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HD2 ARG 144 + HG2 ARG 144 OK 79 79 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 77 77 100 100 2.2-3.0 3.0=100 HB3 TYR 117 - HG3 ARG 49 poor 14 39 35 - 3.3-8.4 HD3 ARG 140 - HG3 ARG 144 far 7 65 10 - 4.3-11.4 HD3 ARG 144 - HG2 ARG 141 far 5 92 5 - 4.6-13.6 HD3 ARG 140 - HG2 ARG 144 far 2 46 5 - 3.2-11.9 HD2 ARG 140 - HG2 ARG 144 far 2 46 5 - 4.7-12.1 HG3 MET 46 - HG3 ARG 49 far 2 41 5 - 4.5-7.6 HD2 ARG 140 - HG3 ARG 144 far 0 65 0 - 5.5-11.6 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 5.8-12.5 HD3 ARG 140 - HG3 ARG 49 far 0 37 0 - 6.0-16.4 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 6.1-11.6 HD2 ARG 144 - HG2 ARG 141 far 0 91 0 - 6.3-13.7 HD2 ARG 140 - HG3 ARG 49 far 0 37 0 - 6.3-16.7 HD2 ARG 140 - HG2 ARG 141 far 0 55 0 - 6.4-10.9 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 6.8-13.0 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 6.8-12.2 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 7.4-10.4 HA LEU 39 - HG3 ARG 49 far 0 63 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4920 from aliabs.peaks (4.37, 3.18, 43.40 ppm; 5.95 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.6-5.0 5.2=100 HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.8-4.6 5.2=100 HA ILE 56 - HD3 ARG 55 poor 15 43 70 49 4.8-8.1 ~10610=31, ~11613=24, ~10376=2 HA ILE 56 - HD2 ARG 55 poor 12 33 75 48 4.9-7.8 ~10610=31, ~11613=24 HB THR 51 - HD2 ARG 144 far 5 98 5 - 7.4-21.0 HA ASP 65 - HD2 ARG 55 far 3 55 5 - 7.1-15.8 HA ASP 65 - HD3 ARG 55 far 0 71 0 - 8.1-16.0 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 8.3-12.2 HB THR 51 - HD3 ARG 144 far 0 96 0 - 8.4-21.8 Violated in 0 structures by 0.00 A. Peak 4921 from aliabs.peaks (1.87, 3.18, 43.40 ppm; 4.18 A): 3 out of 17 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.0-3.4 4.0=100 HB2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.0-3.6 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 1.9-3.7 3.5=100 HB3 ARG 140 - HD3 ARG 144 poor 16 80 20 - 3.6-12.0 HB3 ARG 141 - HD3 ARG 144 far 13 87 15 - 4.7-12.6 HB3 ARG 140 - HD2 ARG 144 far 12 83 15 - 4.9-12.0 HB3 ARG 141 - HD2 ARG 144 far 5 90 5 - 5.4-12.4 HB3 ARG 140 - HD2 ARG 141 far 2 47 5 - 5.0-8.8 HB3 GLN 111 - HD2 ARG 55 far 0 31 0 - 6.9-13.5 HB3 GLU 28 - HD3 ARG 55 far 0 62 0 - 7.6-16.6 HB3 GLU 28 - HD2 ARG 55 far 0 47 0 - 7.8-16.3 HB3 LYS 24 - HD2 ARG 55 far 0 31 0 - 8.1-19.4 HB3 GLN 111 - HD3 ARG 55 far 0 42 0 - 8.2-14.2 HB3 LYS 24 - HD3 ARG 55 far 0 42 0 - 8.3-19.7 HB2 LYS 36 - HD2 ARG 55 far 0 55 0 - 8.5-20.2 HB2 LYS 36 - HD3 ARG 55 far 0 71 0 - 8.8-19.9 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4922 from aliabs.peaks (1.73, 3.18, 43.40 ppm; 3.98 A): 2 out of 15 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 3.0-3.9 4.0=100 HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.8-4.2 4.0=100 HG3 ARG 140 - HD2 ARG 144 far 5 97 5 - 4.8-12.2 HG3 ARG 140 - HD3 ARG 144 far 5 95 5 - 4.6-12.3 HB ILE 58 - HD3 ARG 55 far 4 72 5 - 5.2-11.4 HB ILE 58 - HD2 ARG 55 far 3 56 5 - 4.5-12.2 HB2 PRO 12 - HD2 ARG 55 far 0 27 0 - 5.7-21.5 HD2 LYS 86 - HD3 ARG 144 far 0 57 0 - 6.0-25.6 HB3 ARG 109 - HD3 ARG 144 far 0 97 0 - 6.1-21.5 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 6.3-9.3 HD2 LYS 86 - HD2 ARG 144 far 0 60 0 - 6.5-25.6 HB2 PRO 12 - HD3 ARG 55 far 0 36 0 - 7.2-22.2 HB3 ARG 109 - HD2 ARG 144 far 0 99 0 - 7.8-21.3 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 8.5-12.6 HB2 LYS 85 - HD3 ARG 144 far 0 94 0 - 10.0-31.4 Violated in 0 structures by 0.00 A. Peak 4923 from aliabs.peaks (1.60, 3.18, 43.40 ppm; 4.16 A): 5 out of 18 assignments used, quality = 1.00: * HG2 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 65 65 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 98 10 - 4.6-13.6 HG3 ARG 109 - HD3 ARG 144 far 4 70 5 - 5.6-19.1 HG2 ARG 141 - HD2 ARG 144 far 0 100 0 - 6.3-13.7 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-12.2 HG3 ARG 109 - HD2 ARG 144 far 0 73 0 - 7.0-18.9 HB2 LEU 66 - HD3 ARG 55 far 0 51 0 - 8.4-16.0 HD2 LYS 24 - HD3 ARG 55 far 0 42 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 31 0 - 8.7-22.3 HB2 LEU 66 - HD2 ARG 55 far 0 38 0 - 8.8-15.4 HB3 LEU 64 - HD3 ARG 55 far 0 42 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 31 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 41 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4924 from aliabs.peaks (1.62, 3.18, 43.40 ppm; 3.94 A): 5 out of 15 assignments used, quality = 1.00: * HG3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.3-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 93 93 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.3-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 95 10 - 4.6-13.6 HB3 LEU 26 - HD2 ARG 55 far 0 25 0 - 5.5-17.2 HG2 ARG 141 - HD2 ARG 144 far 0 97 0 - 6.3-13.7 HB3 LEU 26 - HD3 ARG 55 far 0 34 0 - 6.3-17.9 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.8-12.2 HD2 LYS 24 - HD3 ARG 55 far 0 65 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 50 0 - 8.7-22.3 HB3 LEU 64 - HD3 ARG 55 far 0 65 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 50 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 4925 from aliabs.peaks (3.18, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 65 65 - 100 HD2 ARG 141 + HD2 ARG 141 OK 50 50 - 100 HD2 ARG 55 + HD2 ARG 55 OK 44 44 - 100 Peak 4926 from aliabs.peaks (3.19, 3.18, 43.40 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HD2 ARG 144 OK 100 100 - 100 HD3 ARG 144 + HD3 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 69 69 - 100 HD2 ARG 141 + HD2 ARG 141 OK 57 57 - 100 HD2 ARG 55 + HD2 ARG 55 OK 50 50 - 100 Reference assignment not found: HD3 ARG 144 - HD2 ARG 144 Peak 4929 from aliabs.peaks (4.37, 3.19, 43.40 ppm; 6.04 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.8-4.6 5.2=100 HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.6-5.0 5.2=100 HA ILE 56 - HD3 ARG 55 poor 18 52 70 51 4.8-8.1 ~10610=32, ~11613=25, ~10376=2 HA ILE 56 - HD2 ARG 55 poor 17 43 80 49 4.9-7.8 ~10610=32, ~11613=25 HB THR 51 - HD2 ARG 144 far 5 96 5 - 7.4-21.0 HA ASP 65 - HD2 ARG 55 far 4 71 5 - 7.1-15.8 HA ASP 65 - HD3 ARG 55 far 0 82 0 - 8.1-16.0 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 8.3-12.2 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 8.4-12.3 HB THR 51 - HD3 ARG 144 far 0 98 0 - 8.4-21.8 Violated in 0 structures by 0.00 A. Peak 4930 from aliabs.peaks (1.87, 3.19, 43.40 ppm; 4.37 A): 4 out of 20 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.0-3.6 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.0-3.4 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 1.9-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.2-3.7 3.5=100 HB3 ARG 140 - HD3 ARG 144 poor 17 83 20 - 3.6-12.0 HB3 ARG 141 - HD3 ARG 144 far 14 90 15 - 4.7-12.6 HB3 ARG 140 - HD2 ARG 144 far 12 80 15 - 4.9-12.0 HB3 ARG 140 - HD3 ARG 141 far 8 51 15 - 5.0-8.6 HB3 ARG 140 - HD2 ARG 141 far 6 63 10 - 5.0-8.8 HB3 ARG 141 - HD2 ARG 144 far 4 87 5 - 5.4-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 42 0 - 6.9-13.5 HB3 GLU 28 - HD3 ARG 55 far 0 73 0 - 7.6-16.6 HB3 GLU 28 - HD2 ARG 55 far 0 62 0 - 7.8-16.3 HB3 LYS 24 - HD2 ARG 55 far 0 42 0 - 8.1-19.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.2-13.3 HB3 GLN 111 - HD3 ARG 55 far 0 50 0 - 8.2-14.2 HB3 LYS 24 - HD3 ARG 55 far 0 50 0 - 8.3-19.7 HB2 LYS 36 - HD2 ARG 55 far 0 71 0 - 8.5-20.2 HB2 LYS 36 - HD3 ARG 55 far 0 83 0 - 8.8-19.9 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 4931 from aliabs.peaks (1.73, 3.19, 43.40 ppm; 4.11 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.8-4.2 4.0=100 HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 3.0-3.9 4.0=100 HG3 ARG 140 - HD3 ARG 144 far 5 97 5 - 4.6-12.3 HG3 ARG 140 - HD2 ARG 144 far 5 95 5 - 4.8-12.2 HB ILE 58 - HD3 ARG 55 far 4 83 5 - 5.2-11.4 HB ILE 58 - HD2 ARG 55 far 4 72 5 - 4.5-12.2 HB2 PRO 12 - HD2 ARG 55 far 0 36 0 - 5.7-21.5 HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 5.7-9.3 HD2 LYS 86 - HD3 ARG 144 far 0 60 0 - 6.0-25.6 HB3 ARG 109 - HD3 ARG 144 far 0 99 0 - 6.1-21.5 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 6.3-9.3 HD2 LYS 86 - HD2 ARG 144 far 0 57 0 - 6.5-25.6 HB2 PRO 12 - HD3 ARG 55 far 0 43 0 - 7.2-22.2 HB3 ARG 109 - HD2 ARG 144 far 0 97 0 - 7.8-21.3 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.9-13.0 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 8.5-12.6 HB2 LYS 85 - HD3 ARG 144 far 0 97 0 - 10.0-31.4 Violated in 0 structures by 0.00 A. Peak 4932 from aliabs.peaks (1.60, 3.19, 43.40 ppm; 4.27 A): 6 out of 21 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 83 83 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 100 10 - 4.6-13.6 HG3 ARG 109 - HD3 ARG 144 far 4 73 5 - 5.6-19.1 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 5.8-12.5 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 6.1-11.6 HG2 ARG 141 - HD2 ARG 144 far 0 98 0 - 6.3-13.7 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-12.2 HG3 ARG 109 - HD2 ARG 144 far 0 70 0 - 7.0-18.9 HB2 LEU 66 - HD3 ARG 55 far 0 60 0 - 8.4-16.0 HD2 LYS 24 - HD3 ARG 55 far 0 50 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 42 0 - 8.7-22.3 HB2 LEU 66 - HD2 ARG 55 far 0 51 0 - 8.8-15.4 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 42 0 - 9.6-15.4 HG3 LYS 36 - HD2 ARG 55 far 0 54 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 4933 from aliabs.peaks (1.62, 3.19, 43.40 ppm; 4.03 A): 6 out of 18 assignments used, quality = 1.00: * HG3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 93 93 100 100 2.2-3.0 3.0=100 HG2 ARG 144 + HD2 ARG 144 OK 91 91 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 78 78 100 100 2.3-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.2-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 144 far 10 97 10 - 4.6-13.6 HB3 LEU 26 - HD2 ARG 55 far 2 34 5 - 5.5-17.2 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 5.8-12.5 HG2 ARG 144 - HD3 ARG 141 far 0 60 0 - 6.1-11.6 HG2 ARG 141 - HD2 ARG 144 far 0 95 0 - 6.3-13.7 HB3 LEU 26 - HD3 ARG 55 far 0 41 0 - 6.3-17.9 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-13.0 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.8-12.2 HD2 LYS 24 - HD3 ARG 55 far 0 76 0 - 8.6-22.7 HD2 LYS 24 - HD2 ARG 55 far 0 65 0 - 8.7-22.3 HB3 LEU 64 - HD3 ARG 55 far 0 76 0 - 9.4-15.0 HB3 LEU 64 - HD2 ARG 55 far 0 65 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 4934 from aliabs.peaks (3.18, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 99 99 - 100 HD3 ARG 55 + HD3 ARG 55 OK 76 76 - 100 HD2 ARG 141 + HD2 ARG 141 OK 67 67 - 100 HD2 ARG 55 + HD2 ARG 55 OK 58 58 - 100 HD3 ARG 141 + HD3 ARG 141 OK 47 47 - 100 Reference assignment not found: HD2 ARG 144 - HD3 ARG 144 Peak 4935 from aliabs.peaks (3.19, 3.19, 43.40 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HD3 ARG 144 + HD3 ARG 144 OK 100 100 - 100 HD2 ARG 144 + HD2 ARG 144 OK 98 98 - 100 HD3 ARG 55 + HD3 ARG 55 OK 81 81 - 100 HD2 ARG 141 + HD2 ARG 141 OK 75 75 - 100 HD2 ARG 55 + HD2 ARG 55 OK 65 65 - 100 HD3 ARG 141 + HD3 ARG 141 OK 55 55 - 100 Peak 4938 from aliabs.peaks (4.13, 4.13, 57.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 145 + HA ARG 145 OK 100 100 - 100 Peak 4939 from aliabs.peaks (1.67, 4.13, 57.32 ppm; 2.84 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-3.0 3.0=84, 1.8/4940=70...(19) HG2 ARG 140 - HA ARG 145 far 0 93 0 - 4.8-13.7 HG13 ILE 136 - HA ARG 145 far 0 100 0 - 5.9-17.0 HG3 ARG 141 - HA ARG 145 far 0 93 0 - 5.9-14.8 HB2 PRO 57 - HA ARG 145 far 0 97 0 - 7.6-24.3 HB2 LYS 114 - HA ARG 145 far 0 87 0 - 8.6-22.6 HG2 ARG 89 - HA ARG 145 far 0 100 0 - 9.2-31.3 HG LEU 97 - HA ARG 145 far 0 92 0 - 10.0-26.7 Violated in 16 structures by 0.10 A. Peak 4940 from aliabs.peaks (1.79, 4.13, 57.32 ppm; 2.72 A): 1 out of 5 assignments used, quality = 0.98: * HB3 ARG 145 + HA ARG 145 OK 98 100 100 98 2.2-2.8 3.0=73, 1.8/4939=61...(18) HD3 LYS 86 - HA ARG 145 far 0 98 0 - 5.9-21.0 HB2 MET 11 - HA ARG 145 far 0 71 0 - 6.1-39.5 HG2 PRO 57 - HA ARG 145 far 0 99 0 - 8.3-23.7 HB ILE 83 - HA ARG 145 far 0 81 0 - 8.9-20.0 Violated in 3 structures by 0.00 A. Peak 4941 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 2.9/4940=63, 2.9/4939=60...(19) HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-4.2 2.9/4940=63, 2.9/4939=60...(19) HG2 ARG 109 - HA ARG 145 far 10 100 10 - 4.1-16.1 HG3 ARG 109 - HA ARG 145 far 0 96 0 - 4.8-15.6 QB ALA 135 - HA ARG 145 far 0 63 0 - 7.7-16.5 Violated in 4 structures by 0.02 A. Peak 4942 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.1-4.2 2.9/4940=63, 2.9/4939=60...(19) * HG3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-4.2 2.9/4940=63, 2.9/4939=60...(19) HG2 ARG 109 - HA ARG 145 far 10 100 10 - 4.1-16.1 HG3 ARG 109 - HA ARG 145 far 0 96 0 - 4.8-15.6 QB ALA 135 - HA ARG 145 far 0 63 0 - 7.7-16.5 Violated in 4 structures by 0.02 A. Peak 4943 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-5.0 3.4/4940=74, 3.4/4939=72...(18) HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-5.2 3.4/4940=74, 3.4/4939=72...(18) HB3 PHE 106 - HA ARG 145 poor 15 99 40 37 2.1-17.5 ~10385=23, 4960/4940=6...(6) HD2 ARG 109 - HA ARG 145 far 0 100 0 - 6.1-16.0 HA ALA 105 - HA ARG 145 far 0 97 0 - 7.0-22.3 Violated in 3 structures by 0.01 A. Peak 4944 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 145 + HA ARG 145 OK 100 100 100 100 2.3-5.2 3.4/4940=74, 3.4/4939=72...(18) HD2 ARG 145 + HA ARG 145 OK 100 100 100 100 2.0-5.0 3.4/4940=74, 3.4/4939=72...(18) HB3 PHE 106 - HA ARG 145 poor 15 99 40 37 2.1-17.5 ~10385=23, 4960/4940=6...(6) HD2 ARG 109 - HA ARG 145 far 0 100 0 - 6.1-16.0 HA ALA 105 - HA ARG 145 far 0 96 0 - 7.0-22.3 Violated in 3 structures by 0.01 A. Peak 4946 from aliabs.peaks (4.13, 1.67, 31.16 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 110 - HB2 ARG 145 far 4 85 5 - 4.2-17.0 HA3 GLY 125 - HB VAL 71 far 0 27 0 - 8.3-13.9 HA LEU 126 - HB VAL 71 far 0 35 0 - 9.3-13.2 HA PRO 52 - HB2 ARG 145 far 0 76 0 - 9.6-27.0 Violated in 0 structures by 0.00 A. Peak 4947 from aliabs.peaks (1.67, 1.67, 31.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 145 + HB2 ARG 145 OK 100 100 - 100 HB VAL 71 + HB VAL 71 OK 56 56 - 100 Peak 4948 from aliabs.peaks (1.79, 1.67, 31.16 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 34 - HB VAL 71 far 3 57 5 - 4.0-17.5 HB3 LEU 72 - HB VAL 71 far 2 45 5 - 4.0-5.9 HG LEU 72 - HB VAL 71 far 0 54 0 - 4.2-6.5 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 4.2-14.3 HD3 LYS 86 - HB2 ARG 145 far 0 98 0 - 4.2-21.4 HD3 LYS 34 - HB VAL 71 far 0 53 0 - 4.9-17.6 HB2 ARG 124 - HB VAL 71 far 0 41 0 - 5.2-9.2 HB2 LYS 24 - HB VAL 71 far 0 35 0 - 5.6-15.8 HB2 MET 11 - HB2 ARG 145 far 0 71 0 - 5.9-37.2 HG2 PRO 57 - HB2 ARG 145 far 0 99 0 - 6.5-22.7 HB ILE 83 - HB2 ARG 145 far 0 81 0 - 7.5-20.8 HG LEU 39 - HB VAL 71 far 0 42 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 4949 from aliabs.peaks (1.57, 1.67, 31.16 ppm; 2.97 A): 2 out of 12 assignments used, quality = 1.00: HG3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 109 - HB2 ARG 145 far 5 100 5 - 3.5-17.0 HG3 ARG 109 - HB2 ARG 145 far 5 96 5 - 4.1-17.1 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 5.8-9.8 QB ALA 135 - HB2 ARG 145 far 0 63 0 - 6.0-17.0 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 7.1-9.1 HB2 LEU 79 - HB VAL 71 far 0 27 0 - 7.5-10.5 HD2 LYS 76 - HB VAL 71 far 0 38 0 - 8.0-10.0 HB2 LEU 126 - HB VAL 71 far 0 57 0 - 8.2-11.6 HG2 LYS 93 - HB VAL 71 far 0 32 0 - 8.2-14.3 HB3 LEU 79 - HB VAL 71 far 0 45 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 4950 from aliabs.peaks (1.57, 1.67, 31.16 ppm; 2.97 A): 2 out of 12 assignments used, quality = 1.00: * HG3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 109 - HB2 ARG 145 far 5 100 5 - 3.5-17.0 HG3 ARG 109 - HB2 ARG 145 far 5 96 5 - 4.1-17.1 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 5.8-9.8 QB ALA 135 - HB2 ARG 145 far 0 63 0 - 6.0-17.0 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 7.1-9.1 HB2 LEU 79 - HB VAL 71 far 0 27 0 - 7.5-10.5 HD2 LYS 76 - HB VAL 71 far 0 38 0 - 8.0-10.0 HB2 LEU 126 - HB VAL 71 far 0 57 0 - 8.2-11.6 HG2 LYS 93 - HB VAL 71 far 0 32 0 - 8.2-14.3 HB3 LEU 79 - HB VAL 71 far 0 45 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 4951 from aliabs.peaks (3.12, 1.67, 31.16 ppm; 4.21 A): 3 out of 8 assignments used, quality = 1.00: * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB3 PHE 106 + HB2 ARG 145 OK 25 99 40 62 1.9-17.8 ~10385=35, 4960/1.8=8...(14) HD2 ARG 109 - HB2 ARG 145 far 10 100 10 - 3.8-17.4 HA ALA 105 - HB2 ARG 145 far 0 97 0 - 5.7-23.8 HB3 ASN 96 - HB VAL 71 far 0 57 0 - 7.3-15.0 HA LEU 79 - HB VAL 71 far 0 35 0 - 8.2-10.1 HA VAL 80 - HB2 ARG 145 far 0 90 0 - 10.0-22.2 Violated in 0 structures by 0.00 A. Peak 4952 from aliabs.peaks (3.12, 1.67, 31.16 ppm; 4.21 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 + HB2 ARG 145 OK 25 99 40 62 1.9-17.8 ~10385=35, 4960/1.8=8...(14) HD2 ARG 109 - HB2 ARG 145 far 10 100 10 - 3.8-17.4 HA ALA 105 - HB2 ARG 145 far 0 96 0 - 5.7-23.8 HB3 ASN 96 - HB VAL 71 far 0 57 0 - 7.3-15.0 HA LEU 79 - HB VAL 71 far 0 36 0 - 8.2-10.1 HA VAL 80 - HB2 ARG 145 far 0 92 0 - 10.0-22.2 Violated in 0 structures by 0.00 A. Peak 4954 from aliabs.peaks (4.13, 1.79, 31.16 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-2.8 3.0=100 HB THR 110 - HB3 ARG 145 far 8 85 10 - 3.0-17.3 Violated in 0 structures by 0.00 A. Peak 4955 from aliabs.peaks (1.67, 1.79, 31.16 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 136 - HB3 ARG 145 far 5 100 5 - 3.4-19.1 HG2 ARG 140 - HB3 ARG 145 far 5 93 5 - 3.4-13.7 HB2 PRO 57 - HB3 ARG 145 far 0 97 0 - 5.7-24.2 HB2 LYS 114 - HB3 ARG 145 far 0 87 0 - 7.2-21.3 HG2 ARG 89 - HB3 ARG 145 far 0 100 0 - 7.5-32.0 HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 7.7-15.0 HG LEU 97 - HB3 ARG 145 far 0 92 0 - 9.9-29.0 Violated in 0 structures by 0.00 A. Peak 4956 from aliabs.peaks (1.79, 1.79, 31.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 145 + HB3 ARG 145 OK 100 100 - 100 Peak 4957 from aliabs.peaks (1.57, 1.79, 31.16 ppm; 3.05 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 109 - HB3 ARG 145 far 10 96 10 - 3.4-17.8 HG2 ARG 109 - HB3 ARG 145 far 5 100 5 - 2.7-17.6 QB ALA 135 - HB3 ARG 145 far 0 63 0 - 6.4-18.1 Violated in 0 structures by 0.00 A. Peak 4958 from aliabs.peaks (1.57, 1.79, 31.16 ppm; 3.05 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 109 - HB3 ARG 145 far 10 96 10 - 3.4-17.8 HG2 ARG 109 - HB3 ARG 145 far 5 100 5 - 2.7-17.6 QB ALA 135 - HB3 ARG 145 far 0 63 0 - 6.4-18.1 Violated in 0 structures by 0.00 A. Peak 4959 from aliabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 3 out of 5 assignments used, quality = 1.00: * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 PHE 106 + HB3 ARG 145 OK 23 99 35 65 1.9-18.3 2.5/10385=41, 4952/1.8=8...(15) HD2 ARG 109 - HB3 ARG 145 far 10 100 10 - 4.2-18.2 HA ALA 105 - HB3 ARG 145 far 5 97 5 - 4.8-24.4 Violated in 0 structures by 0.00 A. Peak 4960 from aliabs.peaks (3.12, 1.79, 31.16 ppm; 4.02 A): 3 out of 5 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HB3 PHE 106 + HB3 ARG 145 OK 23 99 35 65 1.9-18.3 2.5/10385=41, 4952/1.8=8...(15) HD2 ARG 109 - HB3 ARG 145 far 10 100 10 - 4.2-18.2 HA ALA 105 - HB3 ARG 145 far 5 96 5 - 4.8-24.4 Violated in 0 structures by 0.00 A. Peak 4962 from aliabs.peaks (4.13, 1.57, 27.07 ppm; 3.88 A): 4 out of 11 assignments used, quality = 1.00: * HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=94, 4940/2.9=81...(19) HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-4.2 4.0=94, 4940/2.9=81...(19) HB THR 110 + HG2 ARG 109 OK 42 78 75 72 2.8-6.5 ~11127=22, 3.0/9279=20...(10) HB THR 110 + HG3 ARG 109 OK 33 63 75 71 2.8-6.4 ~11127=22, 3.0/9279=21...(10) HA ARG 145 - HG2 ARG 109 far 10 96 10 - 4.1-16.1 HA ARG 145 - HG3 ARG 109 far 4 82 5 - 4.8-15.6 HB THR 110 - HG2 ARG 145 lone 1 85 25 5 3.7-18.0 HB THR 110 - HG3 ARG 145 lone 1 85 25 4 3.0-18.1 HA PRO 52 - HG2 ARG 145 far 0 76 0 - 7.9-28.1 HA PRO 52 - HG3 ARG 145 far 0 76 0 - 8.4-27.7 HA THR 99 - HG3 ARG 109 far 0 72 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 4963 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 4 out of 31 assignments used, quality = 1.00: HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HG2 ARG 109 OK 39 96 45 91 3.7-8.5 ~9669=20, ~9668=19...(25) HG13 ILE 136 + HG3 ARG 109 OK 26 82 35 91 2.1-7.7 ~9669=20, ~9668=19...(24) HG2 ARG 140 - HG3 ARG 145 far 9 93 10 - 4.4-13.4 HG13 ILE 136 - HG2 ARG 145 far 5 100 5 - 4.1-18.6 HB2 ARG 145 - HG2 ARG 109 far 5 96 5 - 3.5-17.0 HG2 ARG 140 - HG2 ARG 109 far 4 87 5 - 4.2-10.2 HB2 ARG 145 - HG3 ARG 109 far 4 82 5 - 4.1-17.1 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 4.7-9.3 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 4.9-13.4 HG13 ILE 136 - HG3 ARG 145 far 0 100 0 - 5.5-18.7 HB2 LYS 114 - HG2 ARG 145 far 0 87 0 - 5.7-21.3 HB2 LYS 114 - HG3 ARG 145 far 0 87 0 - 5.8-20.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 6.4-11.6 HB2 LEU 95 - HG3 ARG 109 far 0 82 0 - 6.5-15.8 HB2 PRO 57 - HG2 ARG 145 far 0 97 0 - 6.7-23.8 HG2 ARG 89 - HG3 ARG 145 far 0 100 0 - 6.9-32.9 HG2 ARG 89 - HG2 ARG 145 far 0 100 0 - 7.1-33.1 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.5-12.0 HB2 PRO 57 - HG3 ARG 145 far 0 97 0 - 7.9-25.3 HB2 LEU 95 - HG2 ARG 109 far 0 96 0 - 8.1-17.0 HG LEU 97 - HG3 ARG 109 far 0 70 0 - 8.3-15.0 HG LEU 97 - HG2 ARG 109 far 0 86 0 - 8.5-15.2 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-15.1 HB2 PRO 57 - HG2 ARG 109 far 0 91 0 - 9.0-13.7 HB2 PRO 57 - HG3 ARG 109 far 0 76 0 - 9.2-13.5 HG LEU 97 - HG2 ARG 145 far 0 92 0 - 9.3-28.5 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 9.5-14.9 HG2 ARG 89 - HG3 ARG 109 far 0 82 0 - 9.6-16.5 HG LEU 97 - HG3 ARG 145 far 0 92 0 - 9.7-30.0 Violated in 0 structures by 0.00 A. Peak 4964 from aliabs.peaks (1.79, 1.57, 27.07 ppm; 3.35 A): 2 out of 22 assignments used, quality = 1.00: * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 145 - HG2 ARG 109 far 14 96 15 - 2.7-17.6 HB3 ARG 145 - HG3 ARG 109 far 12 82 15 - 3.4-17.8 HB ILE 83 - HG2 ARG 109 far 11 74 15 - 3.9-8.0 HD3 LYS 86 - HG3 ARG 109 far 8 78 10 - 3.7-9.5 HD3 LYS 86 - HG2 ARG 145 far 5 98 5 - 4.2-23.3 HB ILE 83 - HG3 ARG 109 far 3 59 5 - 4.2-8.1 HD3 LYS 86 - HG3 ARG 145 far 0 98 0 - 4.9-23.3 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 5.0-9.8 HG2 PRO 57 - HG2 ARG 145 far 0 99 0 - 6.1-24.0 HB ILE 83 - HG3 ARG 145 far 0 81 0 - 6.5-21.6 HB2 MET 11 - HG3 ARG 145 far 0 71 0 - 6.5-37.9 HB2 MET 11 - HG2 ARG 145 far 0 71 0 - 6.6-39.2 HB ILE 83 - HG2 ARG 145 far 0 81 0 - 7.5-22.1 HG2 PRO 57 - HG3 ARG 145 far 0 99 0 - 7.7-23.5 HG2 PRO 57 - HG3 ARG 109 far 0 79 0 - 8.3-11.5 HG2 PRO 57 - HG2 ARG 109 far 0 94 0 - 8.8-12.4 HB3 ARG 55 - HG2 ARG 145 far 0 98 0 - 9.1-32.2 HB3 ARG 55 - HG3 ARG 145 far 0 98 0 - 9.6-31.4 HB3 MET 59 - HG2 ARG 109 far 0 87 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 109 far 0 72 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4965 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4966 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Reference assignment not found: HG3 ARG 145 - HG2 ARG 145 Peak 4967 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 10 out of 28 assignments used, quality = 1.00: HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 79 94 85 99 3.9-7.5 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 109 OK 59 80 75 98 3.7-7.7 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 145 OK 37 99 50 74 1.9-19.6 ~10385=33, 2.5/10520=12...(17) HB3 PHE 106 + HG2 ARG 145 OK 29 99 40 74 2.1-19.4 ~10385=33, 2.5/10520=12...(17) HA ALA 105 - HG3 ARG 109 poor 17 76 35 66 3.9-7.8 10205/4.3=28...(10) HD2 ARG 145 - HG3 ARG 109 poor 16 82 20 - 2.0-18.8 HA ALA 105 - HG2 ARG 109 poor 15 91 25 66 4.4-7.6 10205/4.3=28...(9) HD3 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.2-19.5 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HD2 ARG 145 - HG2 ARG 109 poor 10 96 25 41 2.4-18.6 ~3560=2, 3570/2.8=2...(28) HD3 ARG 145 - HG2 ARG 109 poor 10 96 25 40 2.2-19.3 ~3560=2, 3546/2.8=2...(28) HA ALA 105 - HG2 ARG 145 far 10 97 10 - 4.4-24.1 HA ALA 105 - HG3 ARG 145 far 10 97 10 - 5.4-25.2 HD2 ARG 109 - HG2 ARG 145 poor 6 100 25 23 4.6-19.0 3.6/3551=3, 1.8/3556=3...(8) HA VAL 80 - HG2 ARG 109 far 4 84 5 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 69 0 - 6.7-9.5 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 82 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 96 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 90 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 90 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4968 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 10 out of 28 assignments used, quality = 1.00: * HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 80 95 85 99 3.9-7.5 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 109 OK 59 80 75 98 3.7-7.7 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 145 OK 37 99 50 74 1.9-19.6 ~10385=33, 2.5/10520=12...(17) HB3 PHE 106 + HG2 ARG 145 OK 30 99 40 74 2.1-19.4 ~10385=33, 2.5/10520=12...(17) HA ALA 105 - HG3 ARG 109 poor 17 74 35 65 3.9-7.8 10205/4.3=28...(10) HD2 ARG 145 - HG3 ARG 109 poor 16 82 20 - 2.0-18.8 HA ALA 105 - HG2 ARG 109 poor 15 90 25 66 4.4-7.6 10205/4.3=28...(9) HD3 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.2-19.5 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HD2 ARG 145 - HG2 ARG 109 poor 10 96 25 41 2.4-18.6 ~3560=2, 3570/2.8=2...(28) HD3 ARG 145 - HG2 ARG 109 poor 10 96 25 40 2.2-19.3 ~3560=2, 3546/2.8=2...(28) HA ALA 105 - HG2 ARG 145 far 10 96 10 - 4.4-24.1 HA ALA 105 - HG3 ARG 145 far 10 96 10 - 5.4-25.2 HD2 ARG 109 - HG2 ARG 145 poor 6 100 25 23 4.6-19.0 3.6/3551=3, 1.8/3556=3...(8) HA VAL 80 - HG2 ARG 109 far 4 86 5 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 69 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 6.7-9.5 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 82 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 96 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 92 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 92 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4970 from aliabs.peaks (4.13, 1.57, 27.07 ppm; 3.88 A): 4 out of 11 assignments used, quality = 1.00: HA ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.2 4.0=94, 4940/2.9=81...(19) * HA ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-4.2 4.0=94, 4940/2.9=81...(19) HB THR 110 + HG2 ARG 109 OK 42 78 75 72 2.8-6.5 ~11127=22, 3.0/9279=20...(10) HB THR 110 + HG3 ARG 109 OK 33 63 75 71 2.8-6.4 ~11127=22, 3.0/9279=21...(10) HA ARG 145 - HG2 ARG 109 far 10 96 10 - 4.1-16.1 HA ARG 145 - HG3 ARG 109 far 4 82 5 - 4.8-15.6 HB THR 110 - HG2 ARG 145 lone 1 85 25 5 3.7-18.0 HB THR 110 - HG3 ARG 145 lone 1 85 25 4 3.0-18.1 HA PRO 52 - HG2 ARG 145 far 0 76 0 - 7.9-28.1 HA PRO 52 - HG3 ARG 145 far 0 76 0 - 8.4-27.7 HA THR 99 - HG3 ARG 109 far 0 72 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 4971 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 4 out of 31 assignments used, quality = 1.00: * HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 HG13 ILE 136 + HG2 ARG 109 OK 39 96 45 91 3.7-8.5 ~9669=20, ~9668=19...(25) HG13 ILE 136 + HG3 ARG 109 OK 26 82 35 91 2.1-7.7 ~9669=20, ~9668=19...(24) HG2 ARG 140 - HG3 ARG 145 far 9 93 10 - 4.4-13.4 HG13 ILE 136 - HG2 ARG 145 far 5 100 5 - 4.1-18.6 HB2 ARG 145 - HG2 ARG 109 far 5 96 5 - 3.5-17.0 HG2 ARG 140 - HG2 ARG 109 far 4 87 5 - 4.2-10.2 HB2 ARG 145 - HG3 ARG 109 far 4 82 5 - 4.1-17.1 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 4.7-9.3 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 4.9-13.4 HG13 ILE 136 - HG3 ARG 145 far 0 100 0 - 5.5-18.7 HB2 LYS 114 - HG2 ARG 145 far 0 87 0 - 5.7-21.3 HB2 LYS 114 - HG3 ARG 145 far 0 87 0 - 5.8-20.7 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 6.4-11.6 HB2 LEU 95 - HG3 ARG 109 far 0 82 0 - 6.5-15.8 HB2 PRO 57 - HG2 ARG 145 far 0 97 0 - 6.7-23.8 HG2 ARG 89 - HG3 ARG 145 far 0 100 0 - 6.9-32.9 HG2 ARG 89 - HG2 ARG 145 far 0 100 0 - 7.1-33.1 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.5-12.0 HB2 PRO 57 - HG3 ARG 145 far 0 97 0 - 7.9-25.3 HB2 LEU 95 - HG2 ARG 109 far 0 96 0 - 8.1-17.0 HG LEU 97 - HG3 ARG 109 far 0 70 0 - 8.3-15.0 HG LEU 97 - HG2 ARG 109 far 0 86 0 - 8.5-15.2 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-15.1 HB2 PRO 57 - HG2 ARG 109 far 0 91 0 - 9.0-13.7 HB2 PRO 57 - HG3 ARG 109 far 0 76 0 - 9.2-13.5 HG LEU 97 - HG2 ARG 145 far 0 92 0 - 9.3-28.5 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 9.5-14.9 HG2 ARG 89 - HG3 ARG 109 far 0 82 0 - 9.6-16.5 HG LEU 97 - HG3 ARG 145 far 0 92 0 - 9.7-30.0 Violated in 0 structures by 0.00 A. Peak 4972 from aliabs.peaks (1.79, 1.57, 27.07 ppm; 3.35 A): 2 out of 22 assignments used, quality = 1.00: HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 145 - HG2 ARG 109 far 14 96 15 - 2.7-17.6 HB3 ARG 145 - HG3 ARG 109 far 12 82 15 - 3.4-17.8 HB ILE 83 - HG2 ARG 109 far 11 74 15 - 3.9-8.0 HD3 LYS 86 - HG3 ARG 109 far 8 78 10 - 3.7-9.5 HD3 LYS 86 - HG2 ARG 145 far 5 98 5 - 4.2-23.3 HB ILE 83 - HG3 ARG 109 far 3 59 5 - 4.2-8.1 HD3 LYS 86 - HG3 ARG 145 far 0 98 0 - 4.9-23.3 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 5.0-9.8 HG2 PRO 57 - HG2 ARG 145 far 0 99 0 - 6.1-24.0 HB ILE 83 - HG3 ARG 145 far 0 81 0 - 6.5-21.6 HB2 MET 11 - HG3 ARG 145 far 0 71 0 - 6.5-37.9 HB2 MET 11 - HG2 ARG 145 far 0 71 0 - 6.6-39.2 HB ILE 83 - HG2 ARG 145 far 0 81 0 - 7.5-22.1 HG2 PRO 57 - HG3 ARG 145 far 0 99 0 - 7.7-23.5 HG2 PRO 57 - HG3 ARG 109 far 0 79 0 - 8.3-11.5 HG2 PRO 57 - HG2 ARG 109 far 0 94 0 - 8.8-12.4 HB3 ARG 55 - HG2 ARG 145 far 0 98 0 - 9.1-32.2 HB3 ARG 55 - HG3 ARG 145 far 0 98 0 - 9.6-31.4 HB3 MET 59 - HG2 ARG 109 far 0 87 0 - 9.8-15.0 HB3 MET 59 - HG3 ARG 109 far 0 72 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 4973 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Reference assignment not found: HG2 ARG 145 - HG3 ARG 145 Peak 4974 from aliabs.peaks (1.57, 1.57, 27.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 145 + HG2 ARG 145 OK 100 100 - 100 * HG3 ARG 145 + HG3 ARG 145 OK 100 100 - 100 HG2 ARG 109 + HG2 ARG 109 OK 96 96 - 100 HG3 ARG 109 + HG3 ARG 109 OK 74 74 - 100 Peak 4975 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 10 out of 28 assignments used, quality = 1.00: * HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 79 94 85 99 3.9-7.5 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 109 OK 59 80 75 98 3.7-7.7 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 145 OK 37 99 50 74 1.9-19.6 ~10385=33, 2.5/10520=12...(17) HB3 PHE 106 + HG2 ARG 145 OK 29 99 40 74 2.1-19.4 ~10385=33, 2.5/10520=12...(17) HA ALA 105 - HG3 ARG 109 poor 17 76 35 66 3.9-7.8 10205/4.3=28...(10) HD2 ARG 145 - HG3 ARG 109 poor 16 82 20 - 2.0-18.8 HA ALA 105 - HG2 ARG 109 poor 15 91 25 66 4.4-7.6 10205/4.3=28...(9) HD3 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.2-19.5 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HD2 ARG 145 - HG2 ARG 109 poor 10 96 25 41 2.4-18.6 ~3560=2, 3570/2.8=2...(28) HD3 ARG 145 - HG2 ARG 109 poor 10 96 25 40 2.2-19.3 ~3560=2, 3546/2.8=2...(28) HA ALA 105 - HG2 ARG 145 far 10 97 10 - 4.4-24.1 HA ALA 105 - HG3 ARG 145 far 10 97 10 - 5.4-25.2 HD2 ARG 109 - HG2 ARG 145 poor 6 100 25 23 4.6-19.0 3.6/3551=3, 1.8/3556=3...(8) HA VAL 80 - HG2 ARG 109 far 4 84 5 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 69 0 - 6.7-9.5 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 82 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 96 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 90 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 90 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4976 from aliabs.peaks (3.12, 1.57, 27.07 ppm; 4.60 A): 10 out of 28 assignments used, quality = 1.00: HD3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 PHE 106 + HG2 ARG 109 OK 80 95 85 99 3.9-7.5 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 109 OK 59 80 75 98 3.7-7.7 ~3429=31, ~3428=31...(25) HB3 PHE 106 + HG3 ARG 145 OK 37 99 50 74 1.9-19.6 ~10385=33, 2.5/10520=12...(17) HB3 PHE 106 + HG2 ARG 145 OK 30 99 40 74 2.1-19.4 ~10385=33, 2.5/10520=12...(17) HA ALA 105 - HG3 ARG 109 poor 17 74 35 65 3.9-7.8 10205/4.3=28...(10) HD2 ARG 145 - HG3 ARG 109 poor 16 82 20 - 2.0-18.8 HA ALA 105 - HG2 ARG 109 poor 15 90 25 66 4.4-7.6 10205/4.3=28...(9) HD3 ARG 145 - HG3 ARG 109 far 12 82 15 - 2.2-19.5 HD2 ARG 109 - HG3 ARG 145 far 10 100 10 - 3.4-18.1 HD2 ARG 145 - HG2 ARG 109 poor 10 96 25 41 2.4-18.6 ~3560=2, 3570/2.8=2...(28) HD3 ARG 145 - HG2 ARG 109 poor 10 96 25 40 2.2-19.3 ~3560=2, 3546/2.8=2...(28) HA ALA 105 - HG2 ARG 145 far 10 96 10 - 4.4-24.1 HA ALA 105 - HG3 ARG 145 far 10 96 10 - 5.4-25.2 HD2 ARG 109 - HG2 ARG 145 poor 6 100 25 23 4.6-19.0 3.6/3551=3, 1.8/3556=3...(8) HA VAL 80 - HG2 ARG 109 far 4 86 5 - 5.9-10.1 HA LEU 79 - HG2 ARG 109 far 0 69 0 - 6.5-11.6 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 6.7-9.5 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 7.1-10.8 HB3 ASN 96 - HG3 ARG 109 far 0 82 0 - 8.3-19.1 HB3 ASN 96 - HG2 ARG 109 far 0 96 0 - 8.6-19.8 HA VAL 80 - HG3 ARG 145 far 0 92 0 - 8.7-23.0 HA VAL 80 - HG2 ARG 145 far 0 92 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 4978 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 3 out of 10 assignments used, quality = 1.00: * HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.0 5.3=100 HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-5.2 5.3=100 HB THR 110 + HD2 ARG 109 OK 72 82 95 92 3.3-7.2 3.0/11127=79, ~9279=23...(7) HA ARG 145 - HD2 ARG 109 poor 20 99 20 - 6.1-16.0 HB THR 110 - HD2 ARG 145 lone 3 85 35 8 3.0-18.8 3.0/10742=2, ~10742=1, ~9279=1 HB THR 110 - HD3 ARG 145 lone 2 85 30 8 2.6-18.7 ~10742=2, 3.0/10742=2, ~9279=1 HA PRO 52 - HD3 ARG 145 far 0 76 0 - 8.5-29.9 HA THR 99 - HD3 ARG 145 far 0 93 0 - 8.8-30.0 HA THR 99 - HD2 ARG 145 far 0 93 0 - 8.9-29.0 HA PRO 52 - HD2 ARG 145 far 0 76 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 4979 from aliabs.peaks (1.67, 3.12, 43.40 ppm; 4.00 A): 4 out of 21 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 89 99 90 100 1.9-6.9 ~9668=49, 2.3/10335=42...(24) HG2 ARG 140 + HD2 ARG 109 OK 33 91 50 72 3.8-9.5 4707/11646=43...(8) HG13 ILE 136 - HD3 ARG 145 far 10 100 10 - 3.9-19.8 HG13 ILE 136 - HD2 ARG 145 far 10 100 10 - 4.3-19.4 HB2 ARG 145 - HD2 ARG 109 far 10 99 10 - 3.8-17.4 HG2 ARG 140 - HD2 ARG 145 far 9 93 10 - 3.0-14.8 HG2 ARG 140 - HD3 ARG 145 far 9 93 10 - 2.2-14.7 HG2 ARG 89 - HD3 ARG 145 far 5 100 5 - 5.0-33.4 HB2 PRO 57 - HD2 ARG 145 far 5 97 5 - 5.1-25.2 HB2 LYS 114 - HD3 ARG 145 far 4 87 5 - 4.6-23.1 HG2 ARG 89 - HD2 ARG 145 far 0 100 0 - 5.6-32.1 HB2 LYS 114 - HD2 ARG 145 far 0 87 0 - 6.3-23.4 HB2 PRO 57 - HD3 ARG 145 far 0 96 0 - 6.7-25.3 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 6.8-11.9 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 7.6-17.2 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 7.7-16.8 HB2 LEU 95 - HD2 ARG 109 far 0 99 0 - 8.6-18.4 HG LEU 97 - HD2 ARG 145 far 0 92 0 - 9.8-28.4 HG3 ARG 141 - HD2 ARG 109 far 0 91 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4980 from aliabs.peaks (1.79, 3.12, 43.40 ppm; 3.95 A): 3 out of 17 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB ILE 83 + HD2 ARG 109 OK 43 78 55 99 4.0-7.4 ~10030=36, ~10009=35...(23) HD3 LYS 86 - HD2 ARG 145 far 15 98 15 - 4.0-22.1 HB3 ARG 145 - HD2 ARG 109 far 10 99 10 - 4.2-18.2 HG2 PRO 57 - HD2 ARG 145 far 5 99 5 - 5.5-24.5 HD3 LYS 86 - HD3 ARG 145 far 5 98 5 - 3.8-23.1 HB2 MET 11 - HD2 ARG 145 far 4 71 5 - 4.3-37.3 HB2 MET 11 - HD3 ARG 145 far 4 71 5 - 5.3-37.4 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 5.7-9.9 HB ILE 83 - HD3 ARG 145 far 0 80 0 - 5.7-23.7 HB ILE 83 - HD2 ARG 145 far 0 81 0 - 6.2-23.1 HG2 PRO 57 - HD3 ARG 145 far 0 99 0 - 6.6-24.4 HB3 ARG 55 - HD3 ARG 145 far 0 98 0 - 7.2-33.8 HB3 ARG 55 - HD2 ARG 145 far 0 98 0 - 7.7-34.0 HB3 MET 59 - HD2 ARG 145 far 0 93 0 - 9.3-27.4 HG2 PRO 57 - HD2 ARG 109 far 0 97 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 4981 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 25 assignments used, quality = 1.00: HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 poor 16 61 35 75 3.8-7.2 9998/10007=21...(16) HG2 ARG 109 - HD3 ARG 145 far 15 100 15 - 2.2-19.3 HG2 ARG 145 - HD2 ARG 109 far 15 99 15 - 4.6-19.0 HG3 ARG 109 - HD2 ARG 145 far 14 96 15 - 2.0-18.8 HG3 ARG 109 - HD3 ARG 145 far 14 96 15 - 2.2-19.5 HG3 ARG 145 - HD2 ARG 109 far 10 99 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 7 100 25 27 2.4-18.6 2.8/3546=2, 2.8/3536=2...(12) QB ALA 135 - HD2 ARG 145 far 6 63 10 - 4.8-19.1 QB ALA 135 - HD3 ARG 145 far 3 63 5 - 4.4-19.4 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 99 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 98 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 99 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4982 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 25 assignments used, quality = 1.00: * HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 poor 16 61 35 75 3.8-7.2 9998/10007=21...(16) HG2 ARG 109 - HD3 ARG 145 far 15 100 15 - 2.2-19.3 HG2 ARG 145 - HD2 ARG 109 far 15 99 15 - 4.6-19.0 HG3 ARG 109 - HD2 ARG 145 far 14 96 15 - 2.0-18.8 HG3 ARG 109 - HD3 ARG 145 far 14 96 15 - 2.2-19.5 HG3 ARG 145 - HD2 ARG 109 far 10 99 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 7 100 25 27 2.4-18.6 2.8/3546=2, 2.8/3536=2...(12) QB ALA 135 - HD2 ARG 145 far 6 63 10 - 4.8-19.1 QB ALA 135 - HD3 ARG 145 far 3 63 5 - 4.4-19.4 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 99 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 98 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 99 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4983 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 99 99 - 100 Peak 4984 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 99 99 - 100 Reference assignment not found: HD3 ARG 145 - HD2 ARG 145 Peak 4986 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 3 out of 10 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.3-5.2 5.3=100 HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-5.0 5.3=100 HB THR 110 + HD2 ARG 109 OK 71 82 95 92 3.3-7.2 3.0/11127=78, ~9279=23...(7) HA ARG 145 - HD2 ARG 109 poor 20 99 20 - 6.1-16.0 HB THR 110 - HD2 ARG 145 lone 3 85 35 8 3.0-18.8 3.0/10742=2, ~10742=1, ~9279=1 HB THR 110 - HD3 ARG 145 lone 2 85 30 8 2.6-18.7 ~10742=2, 3.0/10742=2, ~9279=1 HA PRO 52 - HD3 ARG 145 far 0 76 0 - 8.5-29.9 HA THR 99 - HD3 ARG 145 far 0 93 0 - 8.8-30.0 HA THR 99 - HD2 ARG 145 far 0 93 0 - 8.9-29.0 HA PRO 52 - HD2 ARG 145 far 0 76 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 4987 from aliabs.peaks (1.67, 3.12, 43.40 ppm; 4.00 A): 4 out of 21 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-4.2 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 88 99 90 99 1.9-6.9 ~9668=49, 2.3/10335=42...(24) HG2 ARG 140 + HD2 ARG 109 OK 32 90 50 71 3.8-9.5 4707/11646=43...(8) HG13 ILE 136 - HD3 ARG 145 far 10 100 10 - 3.9-19.8 HG13 ILE 136 - HD2 ARG 145 far 10 100 10 - 4.3-19.4 HB2 ARG 145 - HD2 ARG 109 far 10 99 10 - 3.8-17.4 HG2 ARG 140 - HD3 ARG 145 far 9 93 10 - 2.2-14.7 HG2 ARG 140 - HD2 ARG 145 far 9 93 10 - 3.0-14.8 HG2 ARG 89 - HD3 ARG 145 far 5 100 5 - 5.0-33.4 HB2 PRO 57 - HD2 ARG 145 far 5 96 5 - 5.1-25.2 HB2 LYS 114 - HD3 ARG 145 far 4 87 5 - 4.6-23.1 HG2 ARG 89 - HD2 ARG 145 far 0 100 0 - 5.6-32.1 HB2 LYS 114 - HD2 ARG 145 far 0 87 0 - 6.3-23.4 HB2 PRO 57 - HD3 ARG 145 far 0 97 0 - 6.7-25.3 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 6.8-11.9 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 7.6-17.2 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 7.7-16.8 HB2 LEU 95 - HD2 ARG 109 far 0 98 0 - 8.6-18.4 HG LEU 97 - HD2 ARG 145 far 0 92 0 - 9.8-28.4 HG3 ARG 141 - HD2 ARG 109 far 0 90 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 4988 from aliabs.peaks (1.79, 3.12, 43.40 ppm; 3.95 A): 3 out of 17 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.0-4.2 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-3.9 3.4=100 HB ILE 83 + HD2 ARG 109 OK 42 77 55 99 4.0-7.4 ~10030=36, 2.1/10007=35...(23) HD3 LYS 86 - HD2 ARG 145 far 15 98 15 - 4.0-22.1 HB3 ARG 145 - HD2 ARG 109 far 10 99 10 - 4.2-18.2 HG2 PRO 57 - HD2 ARG 145 far 5 99 5 - 5.5-24.5 HD3 LYS 86 - HD3 ARG 145 far 5 98 5 - 3.8-23.1 HB2 MET 11 - HD2 ARG 145 far 4 71 5 - 4.3-37.3 HB2 MET 11 - HD3 ARG 145 far 4 71 5 - 5.3-37.4 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 5.7-9.9 HB ILE 83 - HD3 ARG 145 far 0 81 0 - 5.7-23.7 HB ILE 83 - HD2 ARG 145 far 0 80 0 - 6.2-23.1 HG2 PRO 57 - HD3 ARG 145 far 0 99 0 - 6.6-24.4 HB3 ARG 55 - HD3 ARG 145 far 0 98 0 - 7.2-33.8 HB3 ARG 55 - HD2 ARG 145 far 0 98 0 - 7.7-34.0 HB3 MET 59 - HD2 ARG 145 far 0 93 0 - 9.3-27.4 HG2 PRO 57 - HD2 ARG 109 far 0 96 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 4989 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 25 assignments used, quality = 1.00: * HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 poor 15 60 35 74 3.8-7.2 9998/10007=21...(16) HG2 ARG 109 - HD3 ARG 145 far 15 100 15 - 2.2-19.3 HG2 ARG 145 - HD2 ARG 109 far 15 99 15 - 4.6-19.0 HG3 ARG 109 - HD3 ARG 145 far 14 96 15 - 2.2-19.5 HG3 ARG 109 - HD2 ARG 145 far 14 96 15 - 2.0-18.8 HG3 ARG 145 - HD2 ARG 109 far 10 99 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 7 100 25 27 2.4-18.6 2.8/3546=2, 2.8/3536=2...(12) QB ALA 135 - HD2 ARG 145 far 6 63 10 - 4.8-19.1 QB ALA 135 - HD3 ARG 145 far 3 63 5 - 4.4-19.4 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 99 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 98 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 99 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4990 from aliabs.peaks (1.57, 3.12, 43.40 ppm; 3.84 A): 6 out of 25 assignments used, quality = 1.00: HG2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.2-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 poor 15 60 35 74 3.8-7.2 9998/10007=21...(16) HG2 ARG 109 - HD3 ARG 145 far 15 100 15 - 2.2-19.3 HG2 ARG 145 - HD2 ARG 109 far 15 99 15 - 4.6-19.0 HG3 ARG 109 - HD3 ARG 145 far 14 96 15 - 2.2-19.5 HG3 ARG 109 - HD2 ARG 145 far 14 96 15 - 2.0-18.8 HG3 ARG 145 - HD2 ARG 109 far 10 99 10 - 3.4-18.1 HG2 ARG 109 - HD2 ARG 145 poor 7 100 25 27 2.4-18.6 2.8/3546=2, 2.8/3536=2...(12) QB ALA 135 - HD2 ARG 145 far 6 63 10 - 4.8-19.1 QB ALA 135 - HD3 ARG 145 far 3 63 5 - 4.4-19.4 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 7.2-11.4 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 7.5-11.4 HD2 LYS 85 - HD2 ARG 145 far 0 100 0 - 8.8-29.3 HD3 LYS 85 - HD2 ARG 145 far 0 99 0 - 9.2-28.7 HB2 LEU 126 - HD2 ARG 109 far 0 99 0 - 9.3-16.9 HG3 ARG 55 - HD3 ARG 145 far 0 98 0 - 9.7-32.6 HD2 LYS 85 - HD3 ARG 145 far 0 100 0 - 9.7-30.1 HG2 ARG 55 - HD3 ARG 145 far 0 99 0 - 9.8-33.5 HD3 LYS 85 - HD3 ARG 145 far 0 99 0 - 9.8-29.5 HD2 LYS 85 - HD2 ARG 109 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 4991 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 98 98 - 100 Reference assignment not found: HD2 ARG 145 - HD3 ARG 145 Peak 4992 from aliabs.peaks (3.12, 3.12, 43.40 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 145 + HD3 ARG 145 OK 100 100 - 100 HD2 ARG 145 + HD2 ARG 145 OK 100 100 - 100 HD2 ARG 109 + HD2 ARG 109 OK 98 98 - 100 Peak 5504 from aliabs.peaks (6.87, 6.87, 119.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 14 + HD2 HIS 14 OK 100 100 - 100 Peak 5529 from aliabs.peaks (7.29, 7.29, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 17 + HZ2 TRP 17 OK 100 100 - 100 Peak 5533 from aliabs.peaks (6.72, 7.00, 124.28 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5534 from aliabs.peaks (7.29, 7.00, 124.28 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 17 + HH2 TRP 17 OK 100 100 100 100 2.5-2.5 2.5=100 H ASP 30 - HH2 TRP 17 far 0 85 0 - 6.6-26.3 H PHE 67 - HH2 TRP 17 far 0 83 0 - 9.3-26.0 Violated in 0 structures by 0.00 A. Peak 5535 from aliabs.peaks (7.00, 7.00, 124.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 17 + HH2 TRP 17 OK 100 100 - 100 Peak 5540 from aliabs.peaks (6.94, 6.94, 131.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 23 + QD PHE 23 OK 100 100 - 100 Peak 5541 from aliabs.peaks (6.61, 6.94, 131.34 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QD PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5542 from aliabs.peaks (6.87, 6.94, 131.34 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 23 + QD PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 HD2 HIS 14 - QD PHE 23 far 10 100 10 - 1.8-23.3 Violated in 0 structures by 0.00 A. Peak 5543 from aliabs.peaks (6.94, 6.61, 130.37 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 23 + QE PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 10 - QE PHE 23 far 5 100 5 - 5.7-31.2 Violated in 0 structures by 0.00 A. Peak 5544 from aliabs.peaks (6.61, 6.61, 130.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 23 + QE PHE 23 OK 100 100 - 100 Peak 5545 from aliabs.peaks (6.87, 6.61, 130.37 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 23 + QE PHE 23 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 14 - QE PHE 23 poor 20 100 20 - 3.1-24.3 Violated in 0 structures by 0.00 A. Peak 5548 from aliabs.peaks (6.87, 6.87, 129.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 23 + HZ PHE 23 OK 100 100 - 100 Peak 5555 from aliabs.peaks (6.68, 6.68, 118.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE TYR 27 + QE TYR 27 OK 99 99 - 100 Peak 5559 from aliabs.peaks (6.97, 6.97, 130.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 38 + QD PHE 38 OK 100 100 - 100 Peak 5560 from aliabs.peaks (6.29, 6.97, 130.78 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + QD PHE 38 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5561 from aliabs.peaks (6.23, 6.97, 130.78 ppm; 5.99 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 38 + QD PHE 38 OK 100 100 100 100 3.8-3.8 3.8=100 QE TYR 119 + QD PHE 38 OK 76 99 90 86 1.8-7.9 5564/2.2=36, ~5676=21...(13) Violated in 0 structures by 0.00 A. Peak 5562 from aliabs.peaks (6.97, 6.29, 131.11 ppm; 6.27 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 38 + QE PHE 38 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 + QE PHE 38 OK 52 97 60 91 5.6-10.8 8131/8129=42...(12) HE21 GLN 25 - QE PHE 38 far 0 71 0 - 8.5-15.4 Violated in 0 structures by 0.00 A. Peak 5563 from aliabs.peaks (6.29, 6.29, 131.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 38 + QE PHE 38 OK 100 100 - 100 Peak 5571 from aliabs.peaks (7.34, 7.34, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 43 + QD PHE 43 OK 100 100 - 100 Peak 5575 from aliabs.peaks (6.99, 6.99, 129.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 43 + QE PHE 43 OK 100 100 - 100 Peak 5579 from aliabs.peaks (6.71, 6.71, 128.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 43 + HZ PHE 43 OK 100 100 - 100 Peak 5583 from aliabs.peaks (7.22, 7.22, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + QD PHE 45 OK 100 100 - 100 Peak 5584 from aliabs.peaks (7.11, 7.22, 132.28 ppm; 5.43 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 45 + QD PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 117 + QD PHE 45 OK 28 68 50 81 4.0-9.0 9427/10304=21, ~3912=21...(14) Violated in 0 structures by 0.00 A. Peak 5586 from aliabs.peaks (7.22, 7.11, 130.50 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 45 + QE PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5587 from aliabs.peaks (7.11, 7.11, 130.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 45 + QE PHE 45 OK 100 100 - 100 Peak 5588 from aliabs.peaks (7.01, 7.11, 130.50 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 45 + QE PHE 45 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 43 - QE PHE 45 far 0 81 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 5591 from aliabs.peaks (7.01, 7.01, 128.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 45 + HZ PHE 45 OK 100 100 - 100 Peak 5595 from aliabs.peaks (6.83, 6.83, 131.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + QD PHE 67 OK 100 100 - 100 Peak 5596 from aliabs.peaks (7.06, 6.83, 131.00 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 67 + QD PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 70 + QD PHE 67 OK 59 73 90 90 3.1-7.1 6659/6656=26...(13) Violated in 0 structures by 0.00 A. Peak 5597 from aliabs.peaks (7.01, 6.83, 131.00 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HZ PHE 67 + QD PHE 67 OK 100 100 100 100 3.8-3.8 3.8=100 HH2 TRP 17 - QD PHE 67 far 5 92 5 - 8.0-25.5 HE21 GLN 25 - QD PHE 67 lone 1 93 35 2 6.1-12.1 QE PHE 43 - QD PHE 67 far 0 63 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 5598 from aliabs.peaks (6.83, 7.06, 131.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 H LYS 76 - QE PHE 67 far 0 85 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 5599 from aliabs.peaks (7.06, 7.06, 131.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 67 + QE PHE 67 OK 100 100 - 100 Peak 5600 from aliabs.peaks (7.01, 7.06, 131.03 ppm; 5.40 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 67 + QE PHE 67 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 25 - QE PHE 67 far 0 93 0 - 7.5-14.1 HH2 TRP 17 - QE PHE 67 far 0 92 0 - 8.8-27.1 Violated in 0 structures by 0.00 A. Peak 5603 from aliabs.peaks (7.01, 7.01, 129.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 67 + HZ PHE 67 OK 100 100 - 100 Peak 5611 from aliabs.peaks (4.19, 7.48, 128.32 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + HD1 TRP 88 OK 100 100 100 100 4.0-4.7 4.6=100 HA THR 102 - HD1 TRP 88 far 0 63 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 5612 from aliabs.peaks (3.31, 7.48, 128.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.6-3.7 3.9=100 HD3 ARG 109 + HD1 TRP 88 OK 97 97 100 100 2.0-8.1 10009/4701=78, ~8920=77...(14) Violated in 0 structures by 0.00 A. Peak 5613 from aliabs.peaks (3.07, 7.48, 128.32 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-3.8 3.9=100 HE2 LYS 86 + HD1 TRP 88 OK 45 98 100 46 5.2-8.0 6.3/4747=28...(3) HE3 LYS 86 + HD1 TRP 88 OK 44 97 100 45 5.5-7.2 6.3/4747=28...(3) Violated in 0 structures by 0.00 A. Peak 5614 from aliabs.peaks (7.48, 7.48, 128.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 88 + HD1 TRP 88 OK 100 100 - 100 Peak 5631 from aliabs.peaks (6.53, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5632 from aliabs.peaks (6.83, 6.83, 113.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HZ2 TRP 88 OK 100 100 - 100 Peak 5633 from aliabs.peaks (6.43, 6.83, 113.40 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HZ2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5636 from aliabs.peaks (6.53, 6.43, 122.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5637 from aliabs.peaks (6.83, 6.43, 122.14 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 88 + HH2 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 H LYS 76 - HH2 TRP 88 far 8 85 10 - 8.0-9.6 QD PHE 67 - HH2 TRP 88 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 5638 from aliabs.peaks (6.43, 6.43, 122.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 88 + HH2 TRP 88 OK 100 100 - 100 Peak 5639 from aliabs.peaks (3.95, 7.13, 131.28 ppm; 4.83 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 100 100 100 100 1.9-3.4 3.7=100 HB3 SER 103 + QD PHE 106 OK 99 99 100 100 1.9-4.5 10145/2.5=82...(19) HA LYS 86 - QD PHE 106 poor 12 99 35 35 3.8-10.0 9214/10209=13...(3) HA3 GLY 143 - QD PHE 106 far 5 99 5 - 5.4-15.6 HA ALA 60 - QD PHE 106 far 0 100 0 - 7.8-13.4 HA TYR 112 - QD PHE 106 far 0 63 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 5640 from aliabs.peaks (2.95, 7.13, 131.28 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 106 + QD PHE 106 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 HIS 14 - QD PHE 106 far 0 78 0 - 8.9-23.1 Violated in 0 structures by 0.00 A. Peak 5641 from aliabs.peaks (3.12, 7.13, 131.28 ppm; 4.57 A): 4 out of 6 assignments used, quality = 1.00: * HB3 PHE 106 + QD PHE 106 OK 100 100 100 100 2.3-2.8 2.5=100 HA ALA 105 + QD PHE 106 OK 77 87 90 99 4.8-6.1 3.6/7241=65...(9) HD2 ARG 145 + QD PHE 106 OK 41 99 55 75 3.1-18.3 3.4/10385=47...(24) HD3 ARG 145 + QD PHE 106 OK 37 99 50 75 4.0-19.1 3.4/10385=47...(23) HD2 ARG 109 - QD PHE 106 poor 18 97 30 60 5.2-8.4 3.0/10520=15...(17) HB3 ASN 96 - QD PHE 106 far 0 99 0 - 7.9-17.3 Violated in 0 structures by 0.00 A. Peak 5642 from aliabs.peaks (7.13, 7.13, 131.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + QD PHE 106 OK 100 100 - 100 Peak 5643 from aliabs.peaks (7.29, 7.13, 131.28 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 106 + QD PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 115 - QD PHE 106 far 0 73 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 5645 from aliabs.peaks (7.13, 7.29, 131.26 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 106 + QE PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 106 + QE PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5646 from aliabs.peaks (7.29, 7.29, 131.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 106 + QE PHE 106 OK 100 100 - 100 Peak 5648 from aliabs.peaks (7.13, 7.13, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HZ PHE 106 + HZ PHE 106 OK 100 100 - 100 Reference assignment not found: QD PHE 106 - HZ PHE 106 Peak 5649 from aliabs.peaks (7.29, 7.13, 129.68 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 106 + HZ PHE 106 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 115 - HZ PHE 106 far 0 73 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 5650 from aliabs.peaks (7.13, 7.13, 129.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 106 + HZ PHE 106 OK 100 100 - 100 Peak 5654 from aliabs.peaks (6.93, 6.93, 133.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QD TYR 112 OK 100 100 - 100 Peak 5656 from aliabs.peaks (6.93, 6.77, 118.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 112 + QE TYR 112 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5657 from aliabs.peaks (6.77, 6.77, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 112 + QE TYR 112 OK 100 100 - 100 Peak 5661 from aliabs.peaks (7.31, 7.31, 132.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + QD TYR 115 OK 100 100 - 100 Peak 5662 from aliabs.peaks (7.18, 7.31, 132.50 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * QE TYR 115 + QD TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 27 - QD TYR 115 poor 8 99 30 26 6.0-12.8 9907/1921=12...(5) H LYS 36 - QD TYR 115 far 0 97 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 5663 from aliabs.peaks (7.31, 7.18, 118.41 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 115 + QE TYR 115 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 106 - QE TYR 115 far 0 73 0 - 6.6-15.6 H PHE 67 - QE TYR 115 far 0 100 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 5664 from aliabs.peaks (7.18, 7.18, 118.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 115 + QE TYR 115 OK 100 100 - 100 Peak 5670 from aliabs.peaks (7.14, 6.56, 118.44 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 117 + QE TYR 117 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 45 + QE TYR 117 OK 55 68 95 85 2.3-8.9 10722/5.6=49...(7) Violated in 0 structures by 0.00 A. Peak 5671 from aliabs.peaks (6.56, 6.56, 118.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 117 + QE TYR 117 OK 100 100 - 100 Peak 5675 from aliabs.peaks (6.33, 6.33, 132.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QD TYR 119 OK 100 100 - 100 Peak 5676 from aliabs.peaks (6.24, 6.33, 132.38 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * QE TYR 119 + QD TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 38 + QD TYR 119 OK 99 99 100 99 2.3-8.0 4740/10685=60...(12) Violated in 0 structures by 0.00 A. Peak 5677 from aliabs.peaks (6.33, 6.24, 117.38 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 119 + QE TYR 119 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5678 from aliabs.peaks (6.24, 6.24, 117.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 119 + QE TYR 119 OK 100 100 - 100 Peak 8002 from aliabs.peaks (2.38, 3.64, 50.34 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.97: HG3 MET 11 + HD3 PRO 12 OK 97 97 100 100 3.4-5.6 16/51=93, 8018=90...(29) HG3 MET 59 - HD3 PRO 12 poor 17 87 20 - 3.8-17.3 HG2 MET 59 - HD3 PRO 12 far 14 92 15 - 4.6-16.6 HG2 GLN 25 - HD3 PRO 12 far 5 97 5 - 6.2-19.4 HG3 GLN 25 - HD3 PRO 12 far 0 87 0 - 7.7-19.5 Violated in 5 structures by 0.07 A. Peak 8005 from aliabs.peaks (1.94, 4.53, 53.36 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.92: HG2 PRO 12 + HA ASP 13 OK 81 100 85 95 3.7-6.0 3.8/10602=32, ~6004=31...(17) HB2 LYS 61 + HA ASP 13 OK 57 96 60 100 1.6-10.1 8005=93, 1.8/8006=69...(14) HB3 MET 11 - HA ASP 13 far 13 85 15 - 4.3-7.7 HG3 PRO 12 - HA ASP 13 far 8 78 10 - 4.4-6.8 HB3 PRO 98 - HA ASP 13 far 0 99 0 - 5.6-13.5 Violated in 11 structures by 0.29 A. Peak 8006 from aliabs.peaks (2.07, 4.53, 53.36 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.57: HB3 LYS 61 + HA ASP 13 OK 57 96 60 99 2.5-9.3 1.8/8005=82, 8006=59...(13) HB3 GLN 62 - HA ASP 13 poor 19 97 20 - 3.9-12.1 HB3 GLN 25 - HA ASP 13 far 0 63 0 - 5.6-18.6 HG2 PRO 98 - HA ASP 13 far 0 65 0 - 6.1-12.3 HG3 PRO 98 - HA ASP 13 far 0 92 0 - 6.3-13.1 HA ARG 35 - HA ASP 13 far 0 100 0 - 9.4-25.6 HB2 LEU 26 - HA ASP 13 far 0 98 0 - 10.0-19.6 Violated in 15 structures by 1.32 A. Peak 8007 from aliabs.peaks (1.99, 2.50, 40.83 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.97: QE MET 11 + HB2 ASP 13 OK 97 99 100 98 1.8-6.0 9763/1.8=95...(4) HB3 MET 11 - HB2 ASP 13 lone 0 68 45 1 3.3-8.6 QE MET 59 - HB2 ASP 13 far 0 85 0 - 6.9-13.7 HB VAL 63 - HB2 ASP 13 far 0 92 0 - 7.3-13.9 HB2 GLN 111 - HB2 ASP 13 far 0 100 0 - 9.8-21.2 HB ILE 56 - HB2 ASP 13 far 0 100 0 - 9.9-18.0 Violated in 10 structures by 0.35 A. Peak 8008 from aliabs.peaks (1.59, 2.50, 40.83 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.91: HD3 LYS 61 + HB2 ASP 13 OK 72 99 75 96 2.4-7.8 3.6/8007=48, 9773/3.0=35...(14) HD2 LYS 61 + HB2 ASP 13 OK 67 99 70 96 2.5-7.3 3.6/8007=48, 9773/3.0=35...(14) HB2 LEU 97 - HB2 ASP 13 far 0 90 0 - 8.4-14.6 HG2 ARG 145 - HB2 ASP 13 far 0 76 0 - 9.8-38.2 Violated in 8 structures by 0.41 A. Peak 8009 from aliabs.peaks (3.64, 1.82, 32.13 ppm; 4.42 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 12 + HB2 MET 11 OK 100 100 100 100 3.4-4.9 51/3.0=89, 4.8=79...(29) HD3 PRO 12 - HB2 LYS 24 far 7 73 10 - 4.4-24.8 HA2 GLY 94 - HB2 LYS 24 lone 6 64 50 20 3.1-17.3 1.8/10109=4, 10110=4...(8) HA THR 92 - HB2 LYS 24 far 4 44 10 - 4.3-16.7 HA2 GLY 31 - HB2 LYS 24 far 0 35 0 - 6.7-13.3 HA THR 92 - HB2 MET 11 far 0 71 0 - 9.5-22.0 Violated in 13 structures by 0.22 A. Peak 8010 from aliabs.peaks (3.59, 1.82, 32.13 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 12 + HB2 MET 11 OK 100 100 100 100 2.5-4.8 48/3.0=84, 8012/1.8=80...(28) HD2 PRO 12 - HB2 LYS 24 far 4 71 5 - 5.5-26.2 HA2 GLY 31 - HB2 LYS 24 far 0 48 0 - 6.7-13.3 HA LYS 61 - HB2 LYS 24 far 0 57 0 - 7.7-16.7 HA LYS 61 - HB2 MET 11 far 0 87 0 - 8.7-13.6 Violated in 4 structures by 0.06 A. Peak 8011 from aliabs.peaks (3.64, 1.96, 32.13 ppm; 4.49 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 12 + HB3 MET 11 OK 100 100 100 100 1.8-4.9 51/3.0=91, 1.8/8012=85...(28) HD3 PRO 12 - HB3 PRO 98 lone 2 81 25 10 3.1-18.2 1.8/8012=2, 8310/8323=2...(4) HA THR 92 - HB3 PRO 98 far 0 47 0 - 7.6-10.1 HA2 GLY 31 - HB2 LYS 34 far 0 42 0 - 8.2-11.3 HA2 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.8-14.4 HA2 GLY 94 - HB2 LYS 34 far 0 67 0 - 9.5-18.2 Violated in 3 structures by 0.03 A. Peak 8012 from aliabs.peaks (3.59, 1.96, 32.13 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 12 + HB3 MET 11 OK 99 99 100 100 1.6-4.1 48/3.0=85, 4.8=79...(27) HA LYS 61 - HB3 PRO 98 far 3 67 5 - 5.9-9.9 HD2 PRO 12 - HB3 PRO 98 lone 2 80 40 7 4.4-17.0 1.8/8011=2, ~3236=1 HA LYS 61 - HB3 MET 11 far 0 89 0 - 7.6-12.6 HA2 GLY 31 - HB2 LYS 34 far 0 54 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 8013 from aliabs.peaks (3.65, 2.44, 31.69 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HD3 PRO 12 + HG2 MET 11 OK 92 92 100 100 1.9-5.3 1.8/8014=100...(23) HA2 GLY 94 + HG2 MET 68 OK 86 92 95 98 1.9-8.3 ~8421=43, 10110/3.3=38...(18) HA THR 92 + HG2 MET 68 OK 68 88 95 81 5.9-8.9 9061/10942=55...(8) HA THR 92 - HG2 MET 11 far 0 98 0 - 8.3-20.4 HD3 PRO 12 - HG2 MET 68 far 0 81 0 - 8.7-25.3 HA2 GLY 94 - HG2 MET 11 far 0 100 0 - 9.2-25.0 Violated in 0 structures by 0.00 A. Peak 8014 from aliabs.peaks (3.59, 2.44, 31.69 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 12 + HG2 MET 11 OK 100 100 100 100 1.7-4.6 48/30=93, 8015/1.8=91...(25) HA LYS 61 - HG2 MET 11 far 13 87 15 - 5.9-13.6 HA2 GLY 31 - HB3 PRO 33 far 0 71 0 - 7.1-9.1 HA2 GLY 31 - HG2 MET 68 far 0 65 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 8015 from aliabs.peaks (3.59, 2.37, 31.69 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 12 + HG3 MET 11 OK 100 100 100 100 3.3-4.5 48/16=93, 8014/1.8=92...(26) HA LYS 61 - HG3 MET 11 far 0 87 0 - 7.1-14.2 Violated in 0 structures by 0.00 A. Peak 8016 from aliabs.peaks (3.59, 2.00, 16.84 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.98: HD2 PRO 12 + QE MET 11 OK 97 97 100 100 1.8-3.5 1.8/8017=89...(22) HA LYS 61 + QE MET 11 OK 31 96 45 72 5.0-8.6 9772/10590=24...(9) HD2 PRO 12 - QE MET 59 far 8 56 15 - 3.5-15.7 HA ARG 109 - QE MET 59 far 2 43 5 - 5.4-10.2 HA LYS 61 - QE MET 59 far 0 55 0 - 6.6-10.0 HA ARG 109 - QE MET 11 far 0 81 0 - 8.9-22.0 HA2 GLY 31 - QE MET 11 far 0 89 0 - 9.7-23.2 Violated in 0 structures by 0.00 A. Peak 8017 from aliabs.peaks (3.65, 2.00, 16.84 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.94: HD3 PRO 12 + QE MET 11 OK 94 95 100 100 1.7-4.5 51/42=60, 3.0/11046=59...(20) HA THR 92 - QE MET 59 poor 17 56 30 - 3.7-7.4 HD3 PRO 12 - QE MET 59 far 8 54 15 - 2.9-16.3 HA2 GLY 94 - QE MET 59 far 3 61 5 - 3.7-12.4 HA THR 92 - QE MET 11 far 0 97 0 - 7.8-15.4 HA ILE 83 - QE MET 59 far 0 43 0 - 9.2-11.8 HA2 GLY 94 - QE MET 11 far 0 100 0 - 9.4-18.1 Violated in 2 structures by 0.04 A. Peak 8018 from aliabs.peaks (3.64, 2.37, 31.69 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 12 + HG3 MET 11 OK 100 100 100 100 3.4-5.6 51/16=97, 8002=96...(29) HA THR 92 - HG3 MET 11 far 0 78 0 - 8.9-20.8 HA2 GLY 94 - HG3 MET 11 far 0 97 0 - 10.0-24.9 Violated in 5 structures by 0.04 A. Peak 8019 from aliabs.peaks (4.66, 1.95, 27.30 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.97: HA MET 11 + HG2 PRO 12 OK 97 97 100 100 4.3-4.8 51/2.3=83, 48/2.3=80...(18) HA GLN 62 - HG2 PRO 12 far 7 68 10 - 2.3-11.9 HA ASN 139 - HG13 ILE 83 far 0 25 0 - 7.7-11.0 HA ASP 16 - HG2 PRO 12 far 0 98 0 - 8.3-13.5 HA GLN 111 - HG2 PRO 12 far 0 100 0 - 8.4-22.5 HA GLN 111 - HG13 ILE 83 far 0 31 0 - 9.5-10.9 Violated in 20 structures by 0.72 A. Peak 8021 from aliabs.peaks (1.94, 2.72, 40.83 ppm; 5.50 A): 4 out of 5 assignments used, quality = 1.00: HG2 PRO 12 + HB3 ASP 13 OK 95 100 100 95 3.9-6.9 92/11052=64, 8005/3.0=55...(7) HB2 LYS 61 + HB3 ASP 13 OK 76 96 80 100 2.4-9.3 8005/3.0=88, 8007/1.8=78...(20) HB3 MET 11 + HB3 ASP 13 OK 61 85 85 84 3.8-8.3 4.2/9763=79, 71/11052=14 HG3 PRO 12 + HB3 ASP 13 OK 61 78 85 91 5.3-7.1 3.8/11052=63, ~8005=42...(6) HB3 PRO 98 - HB3 ASP 13 far 5 99 5 - 6.5-13.6 Violated in 0 structures by 0.00 A. Peak 8025 from aliabs.peaks (1.25, 3.74, 45.39 ppm; 4.72 A): 4 out of 13 assignments used, quality = 1.00: HG13 ILE 58 + HA2 GLY 15 OK 93 100 95 98 2.0-6.5 2.1/8285=44, 3.2/8280=41...(18) HG13 ILE 58 + HA3 GLY 15 OK 87 94 95 98 3.0-7.2 2.1/8285=38, 3.2/8280=35...(17) HG12 ILE 58 + HA2 GLY 15 OK 81 98 85 98 3.0-8.0 2.1/8285=44, 3.2/8280=41...(17) HG12 ILE 58 + HA3 GLY 15 OK 53 90 60 98 1.8-8.8 2.1/8285=38, 3.2/8280=35...(16) HG3 LYS 61 - HA2 GLY 15 far 14 96 15 - 4.1-10.4 HG2 LYS 61 - HA3 GLY 15 far 14 93 15 - 5.4-11.3 HG3 LYS 61 - HA3 GLY 15 far 9 87 10 - 4.4-11.6 HG2 LYS 61 - HA2 GLY 15 far 5 100 5 - 4.4-11.3 HB3 LEU 97 - HA3 GLY 15 far 0 84 0 - 8.5-18.6 HB3 LEU 97 - HA2 GLY 15 far 0 93 0 - 9.4-17.1 HG12 ILE 101 - HA2 GLY 15 far 0 87 0 - 9.5-15.8 QG2 THR 102 - HA2 GLY 15 far 0 85 0 - 9.6-16.3 QG2 THR 102 - HA3 GLY 15 far 0 75 0 - 9.9-17.5 Violated in 1 structures by 0.05 A. Peak 8026 from aliabs.peaks (0.55, 3.74, 45.39 ppm; 3.90 A): 4 out of 4 assignments used, quality = 1.00: QD1 ILE 58 + HA2 GLY 15 OK 94 99 100 94 1.9-5.2 8285=39, 3.1/8280=31...(15) QD1 ILE 58 + HA3 GLY 15 OK 73 92 85 93 2.4-6.0 8285/1.8=34, 8285=33...(14) QG2 ILE 58 + HA2 GLY 15 OK 72 81 100 90 2.6-5.0 8280=38, 3.1/8285=27...(15) QG2 ILE 58 + HA3 GLY 15 OK 56 71 90 88 2.3-5.9 8280=32, 8280/1.8=29...(14) Violated in 2 structures by 0.01 A. Peak 8029 from aliabs.peaks (3.93, 3.75, 45.39 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 60 - HA2 GLY 15 far 0 64 0 - 6.4-10.7 HA LEU 29 - HA3 GLY 15 far 0 96 0 - 7.2-19.1 HA ALA 60 - HA3 GLY 15 far 0 73 0 - 7.2-12.3 HA LEU 29 - HA2 GLY 15 far 0 87 0 - 7.3-18.2 Violated in 20 structures by 3.29 A. Peak 8043 from aliabs.peaks (1.71, 3.78, 61.72 ppm; 6.11 A): 2 out of 3 assignments used, quality = 0.92: HG LEU 26 + HA TYR 27 OK 85 85 100 100 2.8-6.7 8113/8046=76...(28) HD2 LYS 36 + HA TYR 27 OK 48 76 65 96 5.9-9.4 3.6/10971=81...(8) HB3 LEU 95 - HA TYR 27 far 0 99 0 - 8.4-16.1 Violated in 2 structures by 0.03 A. Peak 8044 from aliabs.peaks (1.05, 3.78, 61.72 ppm; 6.33 A): 1 out of 5 assignments used, quality = 0.92: HG2 ARG 35 + HA TYR 27 OK 92 98 95 99 1.4-9.4 2.9/10808=54...(21) QD2 LEU 116 - HA TYR 27 poor 19 95 20 - 5.0-12.1 QD2 LEU 69 - HA TYR 27 far 7 65 10 - 7.6-13.5 HB2 LEU 116 - HA TYR 27 far 0 99 0 - 8.5-16.6 QG2 VAL 53 - HA TYR 27 far 0 85 0 - 8.9-14.0 Violated in 1 structures by 0.15 A. Peak 8045 from aliabs.peaks (0.95, 3.78, 61.72 ppm; 4.85 A): 5 out of 8 assignments used, quality = 0.98: HG3 ARG 35 + HA TYR 27 OK 86 96 95 95 2.3-9.7 1.8/8044=45...(19) QD1 LEU 29 + HA TYR 27 OK 49 65 90 83 3.8-6.7 10864/4.9=31...(19) QD2 LEU 29 + HA TYR 27 OK 41 63 85 76 2.6-7.5 10834/3.6=31, ~10835=19...(15) QG2 VAL 63 + HA TYR 27 OK 32 100 40 79 4.2-9.1 8367/3.0=39, ~9832=28...(12) HB2 LEU 39 + HA TYR 27 OK 26 60 45 97 2.2-9.6 3.2/8046=83, ~11186=17...(18) QG1 VAL 63 - HA TYR 27 poor 15 83 25 71 5.0-8.3 9832/3.0=32, ~8367=26...(11) QG2 ILE 91 - HA TYR 27 far 0 99 0 - 9.2-14.1 QG1 VAL 53 - HA TYR 27 far 0 92 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 8046 from aliabs.peaks (0.03, 3.78, 61.72 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 39 + HA TYR 27 OK 65 99 70 95 1.4-6.6 8116=56, 10869/3.0=17...(24) Violated in 8 structures by 0.72 A. Peak 8049 from aliabs.peaks (2.93, 2.45, 36.17 ppm; 4.69 A): 0 out of 6 assignments used, quality = 0.00: HB3 HIS 14 - HG3 GLU 28 far 15 99 15 - 4.3-22.7 HE3 LYS 93 - HG3 GLU 28 far 5 96 5 - 4.2-20.0 HE3 LYS 61 - HG3 GLU 28 far 5 90 5 - 6.1-19.8 HE2 LYS 93 - HG3 GLU 28 far 4 78 5 - 5.1-19.5 HB3 PHE 67 - HG3 GLU 28 far 0 73 0 - 6.2-12.6 HE2 LYS 61 - HG3 GLU 28 far 0 96 0 - 7.4-20.7 Violated in 18 structures by 2.37 A. Peak 8050 from aliabs.peaks (2.94, 2.22, 36.17 ppm; 4.52 A): 0 out of 13 assignments used, quality = 0.00: HE3 LYS 93 - HG2 GLU 28 far 5 100 5 - 3.8-20.5 HE2 LYS 93 - HG2 GLU 28 far 5 95 5 - 4.5-20.2 HB3 HIS 14 - HG2 GLU 28 far 5 92 5 - 4.8-23.7 HB3 PHE 67 - HG2 GLU 28 far 5 92 5 - 5.9-12.3 HE3 LYS 93 - HG2 GLU 75 far 2 45 5 - 5.2-15.7 HE2 LYS 93 - HG2 GLU 75 far 2 39 5 - 5.6-16.2 HB3 PHE 67 - HG2 GLU 37 far 0 58 0 - 6.8-12.4 HE3 LYS 85 - HG2 GLU 75 far 0 43 0 - 7.4-14.4 HE3 LYS 61 - HG2 GLU 28 far 0 71 0 - 7.6-21.1 HE2 LYS 85 - HG2 GLU 75 far 0 40 0 - 8.6-13.5 HE2 LYS 61 - HG2 GLU 28 far 0 81 0 - 8.7-21.8 HB2 TYR 119 - HG2 GLU 37 far 0 69 0 - 9.4-17.8 HB3 PHE 67 - HG2 GLU 75 far 0 37 0 - 9.8-13.6 Violated in 19 structures by 1.74 A. Peak 8051 from aliabs.peaks (3.03, 2.22, 36.17 ppm; 5.07 A): 2 out of 14 assignments used, quality = 0.88: HE3 LYS 36 + HG2 GLU 37 OK 67 67 100 100 1.9-5.3 3.0/10800=86...(14) HE2 LYS 36 + HG2 GLU 37 OK 64 68 95 100 2.1-6.9 3.0/10800=86...(14) HB3 ASP 65 - HG2 GLU 28 far 14 97 15 - 5.0-11.0 HB2 PHE 67 - HG2 GLU 28 far 10 100 10 - 5.9-13.1 HE2 LYS 34 - HG2 GLU 37 far 4 42 10 - 5.6-11.1 HE3 LYS 34 - HG2 GLU 37 far 3 35 10 - 5.9-10.9 HB2 PHE 67 - HG2 GLU 37 far 3 69 5 - 5.7-11.8 HE3 LYS 34 - HG2 GLU 75 far 1 21 5 - 6.1-24.8 HE2 LYS 36 - HG2 GLU 28 far 0 99 0 - 7.2-15.2 HE2 LYS 34 - HG2 GLU 75 far 0 26 0 - 7.4-24.9 HE3 LYS 34 - HG2 GLU 28 far 0 60 0 - 7.6-15.0 HE3 LYS 36 - HG2 GLU 28 far 0 99 0 - 7.7-14.8 HE2 LYS 34 - HG2 GLU 28 far 0 71 0 - 8.2-16.0 HB2 HIS 10 - HG2 GLU 28 far 0 95 0 - 9.0-33.2 Violated in 1 structures by 0.00 A. Peak 8052 from aliabs.peaks (4.04, 2.23, 29.45 ppm; 5.02 A): 2 out of 6 assignments used, quality = 0.71: HA GLN 25 + HB2 GLU 28 OK 60 89 70 96 4.2-7.6 10860/1.8=72...(6) HA LYS 24 + HB2 GLU 28 OK 28 96 45 66 1.6-10.7 8053/3.0=40...(5) HA LEU 26 - HB2 GLU 28 poor 20 78 25 - 5.1-9.1 HA VAL 63 - HB2 GLU 28 far 4 87 5 - 5.4-13.6 HA GLU 37 - HB2 GLU 28 far 0 93 0 - 8.3-17.3 HD2 PRO 33 - HB2 GLU 28 far 0 95 0 - 8.7-14.9 Violated in 9 structures by 0.54 A. Peak 8053 from aliabs.peaks (4.04, 2.45, 36.17 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.57: HA LYS 24 + HG3 GLU 28 OK 36 96 40 95 1.7-10.9 11310/8054=53...(13) HA GLN 25 + HG3 GLU 28 OK 33 89 40 93 2.5-7.7 10860/3.0=53...(13) HA VAL 63 - HG3 GLU 28 poor 17 87 20 - 5.5-13.2 HA LEU 26 - HG3 GLU 28 far 8 78 10 - 4.6-8.1 HA GLU 37 - HG3 GLU 28 far 0 93 0 - 7.8-16.8 HD2 PRO 33 - HG3 GLU 28 far 0 95 0 - 9.5-15.3 Violated in 10 structures by 0.85 A. Peak 8054 from aliabs.peaks (1.43, 2.45, 36.17 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.29: HG2 LYS 24 + HG3 GLU 28 OK 29 97 30 100 3.6-13.5 10902/1.8=85...(6) HB2 ARG 35 - HG3 GLU 28 far 6 60 10 - 5.6-11.3 HG3 LYS 93 - HG3 GLU 28 far 4 83 5 - 5.3-18.2 Violated in 14 structures by 3.80 A. Peak 8058 from aliabs.peaks (4.55, 0.92, 23.00 ppm; 5.61 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 28 + QD2 LEU 29 OK 100 100 100 100 3.0-6.4 3.6/6125=92...(11) HA LEU 97 - QD2 LEU 29 far 14 93 15 - 5.0-12.8 HA PRO 98 - QD2 LEU 29 far 10 100 10 - 6.3-15.5 HA ASP 13 - QD2 LEU 29 far 4 81 5 - 6.1-16.5 HA HIS 14 - QD2 LEU 29 far 0 57 0 - 7.8-16.8 HA MET 59 - QD2 LEU 29 far 0 85 0 - 9.9-13.8 Violated in 4 structures by 0.11 A. Peak 8059 from aliabs.peaks (4.36, 0.92, 23.00 ppm; 4.12 A): 2 out of 6 assignments used, quality = 0.83: HA ASP 65 + QD2 LEU 29 OK 70 100 70 100 2.5-6.8 8062/2.1=85, 3.0/8066=55...(24) HA ASP 30 + QD2 LEU 29 OK 45 57 80 97 3.0-6.0 3.0/6134=63, ~6135=31...(24) HA ASN 96 - QD2 LEU 29 poor 18 89 20 - 1.6-11.8 HA PRO 12 - QD2 LEU 29 far 0 68 0 - 6.5-18.6 HA ILE 56 - QD2 LEU 29 far 0 90 0 - 7.5-11.5 HA TYR 70 - QD2 LEU 29 far 0 95 0 - 7.7-12.4 Violated in 3 structures by 0.05 A. Peak 8060 from aliabs.peaks (4.07, 0.98, 25.10 ppm; 3.50 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 26 + QD1 LEU 29 OK 96 97 100 98 1.4-4.2 9769/2.1=45, 4.0/8075=44...(29) HA GLN 25 + QD1 LEU 29 OK 66 92 80 90 3.1-6.7 3.9/9778=25...(27) HA LYS 24 + QD1 LEU 29 OK 24 83 60 49 1.8-8.6 11316/2.1=22...(7) HD2 PRO 33 - QD1 LEU 29 far 4 85 5 - 4.5-11.0 HD3 PRO 33 - QD1 LEU 29 far 4 78 5 - 4.5-11.6 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 6.0-11.3 HA GLU 90 - QD1 LEU 29 far 0 100 0 - 9.0-13.4 Violated in 1 structures by 0.02 A. Peak 8061 from aliabs.peaks (3.86, 0.98, 25.10 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.94: HA MET 68 + QD1 LEU 29 OK 88 100 90 98 2.8-6.5 9918/8071=42...(22) HA LEU 66 + QD1 LEU 29 OK 47 83 60 94 3.1-8.1 2.8/8070=63, ~8380=49...(13) HA LYS 36 - QD1 LEU 29 far 10 100 10 - 4.9-10.8 HA LEU 72 - QD1 LEU 29 far 0 99 0 - 6.4-10.5 HA ALA 104 - QD1 LEU 29 far 0 96 0 - 9.9-16.0 Violated in 7 structures by 0.26 A. Peak 8062 from aliabs.peaks (4.36, 0.98, 25.10 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.70: HA ASP 65 + QD1 LEU 29 OK 70 100 70 100 3.0-6.6 3.0/8065=56...(23) HA ASN 96 - QD1 LEU 29 far 9 92 10 - 3.3-10.8 HA ASP 30 - QD1 LEU 29 far 3 63 5 - 3.7-6.1 HA TYR 70 - QD1 LEU 29 far 0 92 0 - 6.2-10.8 HA ILE 56 - QD1 LEU 29 far 0 87 0 - 7.8-11.7 HA PRO 12 - QD1 LEU 29 far 0 63 0 - 8.5-19.7 Violated in 17 structures by 0.96 A. Peak 8063 from aliabs.peaks (3.03, 0.98, 25.10 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.95: HB3 ASP 65 + QD1 LEU 29 OK 86 96 90 100 1.3-5.3 1.8/8065=80, 3.0/8062=59...(27) HB2 PHE 67 + QD1 LEU 29 OK 65 100 80 81 1.8-6.3 4.4/8442=19, 10844=16...(23) HE2 LYS 34 - QD1 LEU 29 poor 13 68 55 33 1.9-11.7 2.9/9779=8, 2.9/9779=7...(9) HE3 LYS 34 - QD1 LEU 29 poor 10 57 55 31 1.8-11.8 2.9/9779=8, 2.9/9779=7...(8) HE2 LYS 36 - QD1 LEU 29 far 0 100 0 - 6.6-11.3 HE3 LYS 36 - QD1 LEU 29 far 0 99 0 - 7.0-10.9 Violated in 5 structures by 0.11 A. Peak 8065 from aliabs.peaks (2.47, 0.98, 25.10 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.97: HB2 ASP 65 + QD1 LEU 29 OK 97 98 100 99 1.7-4.8 8381=61, 3.0/8062=53...(19) HG3 GLU 28 - QD1 LEU 29 far 5 92 5 - 4.7-8.3 HG2 MET 11 - QD1 LEU 29 far 0 57 0 - 9.8-19.5 Violated in 8 structures by 0.28 A. Peak 8066 from aliabs.peaks (2.48, 0.92, 23.00 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.94: HB2 ASP 65 + QD2 LEU 29 OK 94 100 95 100 1.5-6.8 8065/2.1=78, ~8062=34...(20) HG3 GLU 28 - QD2 LEU 29 poor 18 60 45 65 3.3-7.7 3.8/8058=39...(9) HB2 ASP 13 - QD2 LEU 29 far 0 85 0 - 8.1-16.7 Violated in 9 structures by 0.40 A. Peak 8068 from aliabs.peaks (3.04, 0.92, 23.00 ppm; 4.14 A): 3 out of 8 assignments used, quality = 0.97: HB3 ASP 65 + QD2 LEU 29 OK 90 100 90 100 1.7-6.3 1.8/8066=71, ~8065=60...(30) HB2 PHE 67 + QD2 LEU 29 OK 47 93 65 77 1.9-7.2 8063/2.1=28...(17) HB2 TYR 27 + QD2 LEU 29 OK 37 83 60 74 3.2-8.6 4.7/10834=37...(18) HE2 LYS 34 - QD2 LEU 29 poor 11 92 40 30 1.6-12.8 ~9779=6, 8063/2.1=6...(10) HE3 LYS 34 - QD2 LEU 29 poor 9 85 35 29 1.8-13.1 ~9779=6, 8063/2.1=4...(9) HE2 LYS 36 - QD2 LEU 29 far 0 90 0 - 5.7-12.5 HE3 LYS 36 - QD2 LEU 29 far 0 89 0 - 6.5-11.8 HB2 HIS 10 - QD2 LEU 29 far 0 100 0 - 9.6-24.0 Violated in 5 structures by 0.07 A. Peak 8070 from aliabs.peaks (7.66, 0.98, 25.10 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.76: H LEU 66 + QD1 LEU 29 OK 76 76 100 100 2.6-6.7 3.6/8062=94...(18) H LEU 97 - QD1 LEU 29 poor 14 100 50 28 4.7-11.7 6631/8072=23...(3) Violated in 5 structures by 0.17 A. Peak 8074 from aliabs.peaks (1.15, 0.92, 23.00 ppm; 3.47 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 69 - QD2 LEU 29 far 3 68 5 - 4.1-9.5 HB2 LEU 72 - QD2 LEU 29 far 0 63 0 - 5.1-12.1 HG LEU 64 - QD2 LEU 29 far 0 100 0 - 5.2-9.8 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 6.2-12.1 HG2 LYS 76 - QD2 LEU 29 far 0 96 0 - 9.0-15.7 QB ALA 105 - QD2 LEU 29 far 0 81 0 - 9.8-15.7 Violated in 20 structures by 2.63 A. Peak 8075 from aliabs.peaks (1.17, 0.98, 25.10 ppm; 3.33 A): 1 out of 10 assignments used, quality = 0.63: QD1 LEU 26 + QD1 LEU 29 OK 63 68 95 97 2.4-5.9 8074/2.1=66...(32) QD1 LEU 69 - QD1 LEU 29 far 15 98 15 - 3.0-8.9 HG LEU 64 - QD1 LEU 29 far 8 81 10 - 4.3-9.4 HB2 LEU 72 - QD1 LEU 29 far 0 97 0 - 5.2-10.2 QG2 THR 18 - QD1 LEU 29 far 0 95 0 - 5.7-16.1 HB3 LEU 108 - QD1 LEU 29 far 0 81 0 - 5.8-14.2 QG2 THR 92 - QD1 LEU 29 far 0 95 0 - 6.0-10.8 HG12 ILE 56 - QD1 LEU 29 far 0 90 0 - 6.0-10.9 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 6.2-11.3 HG2 LYS 76 - QD1 LEU 29 far 0 100 0 - 9.2-13.7 Violated in 16 structures by 0.66 A. Peak 8089 from aliabs.peaks (4.07, 2.69, 42.22 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.99: HD2 PRO 33 + HB2 ASP 32 OK 85 85 100 100 1.8-5.1 4.8=98, 1.8/10989=79...(23) HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 2.9-5.0 4.8=98, 425/3.0=72...(22) HA LYS 34 + HB2 ASP 32 OK 68 100 70 97 4.6-7.5 3.0/10820=60, ~10819=46...(10) HA LEU 26 - HB2 ASP 32 poor 19 97 45 42 1.9-12.0 8086/6153=15...(7) HA GLN 25 - HB2 ASP 32 far 9 92 10 - 4.9-14.3 HA LYS 24 - HB2 ASP 32 lone 0 83 25 2 4.4-12.3 Violated in 0 structures by 0.00 A. Peak 8090 from aliabs.peaks (4.08, 2.89, 42.22 ppm; 5.92 A): 4 out of 6 assignments used, quality = 1.00: HA LYS 34 + HB3 ASP 32 OK 100 100 100 100 4.9-7.2 3.0/10819=88...(12) HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 3.0-5.1 4.8=100 HD2 PRO 33 + HB3 ASP 32 OK 73 73 100 100 1.8-5.0 4.8=100 HA LEU 26 + HB3 ASP 32 OK 41 92 80 55 3.1-10.6 8086/418=18...(8) HA LYS 24 - HB3 ASP 32 poor 18 71 25 - 3.0-11.1 HA GLN 25 - HB3 ASP 32 far 8 83 10 - 4.1-12.7 Violated in 0 structures by 0.00 A. Peak 8097 from aliabs.peaks (6.95, 4.07, 57.19 ppm; 5.13 A): 1 out of 7 assignments used, quality = 0.57: QD PHE 38 + HA LYS 34 OK 57 63 95 96 3.5-9.0 8098/3.0=69, 9774/4.0=44...(15) QD PHE 38 - HA LEU 26 poor 17 47 35 - 4.9-10.5 QD PHE 23 - HA LEU 26 far 9 85 10 - 6.5-9.3 QD TYR 112 - HA LEU 132 far 0 55 0 - 7.3-9.6 QD PHE 23 - HA LYS 34 far 0 100 0 - 8.5-17.3 QD TYR 112 - HA LEU 26 far 0 69 0 - 8.7-12.1 HD2 HIS 10 - HA LEU 26 far 0 85 0 - 9.2-28.4 Violated in 2 structures by 0.22 A. Peak 8098 from aliabs.peaks (6.96, 1.96, 31.69 ppm; 4.92 A): 1 out of 7 assignments used, quality = 0.77: QD PHE 38 + HB2 LYS 34 OK 77 83 95 98 1.9-8.8 9774/2.9=62, 8097/3.0=61...(15) HD2 HIS 10 - HB3 MET 11 poor 18 71 25 - 4.4-9.2 HD2 HIS 10 - HB3 PRO 98 far 7 66 10 - 5.7-21.9 QD PHE 23 - HB3 PRO 98 far 3 68 5 - 2.8-19.9 QD PHE 23 - HB3 MET 11 far 0 72 0 - 7.2-23.2 QD PHE 23 - HB2 LYS 34 far 0 97 0 - 8.5-17.9 QD TYR 112 - HB2 LYS 34 far 0 68 0 - 9.1-18.6 Violated in 1 structures by 0.20 A. Peak 8099 from aliabs.peaks (6.97, 1.79, 28.26 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.89: QD PHE 38 + HD2 LYS 34 OK 72 100 75 95 1.7-10.5 9794/2.9=53, 9797/2.9=51...(17) QD PHE 38 + HD3 LYS 34 OK 60 97 65 95 2.7-11.1 9794/2.9=53, 9797/2.9=51...(15) HE21 GLN 25 - HD2 LYS 34 far 0 68 0 - 5.9-16.5 HE21 GLN 25 - HD3 LYS 34 far 0 63 0 - 6.2-17.0 QE PHE 43 - HD3 LYS 34 far 0 90 0 - 6.5-14.0 QE PHE 43 - HD2 LYS 34 far 0 96 0 - 7.1-12.8 Violated in 13 structures by 0.58 A. Peak 8100 from aliabs.peaks (0.03, 2.07, 58.34 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 39 + HA ARG 35 OK 98 98 100 100 1.9-5.0 8104/4.9=63...(52) Violated in 0 structures by 0.00 A. Peak 8101 from aliabs.peaks (6.65, 3.86, 59.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.68: QE TYR 27 + HA LYS 36 OK 68 68 100 100 1.9-5.8 4789=70, 4.5/11208=52...(22) Violated in 5 structures by 0.08 A. Peak 8104 from aliabs.peaks (0.01, 3.86, 59.44 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 39 + HA LYS 36 OK 80 81 100 100 1.6-4.4 9790=65, 4.3/6253=54...(28) Violated in 0 structures by 0.00 A. Peak 8109 from aliabs.peaks (7.07, 3.34, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: QD TYR 70 + HB3 PHE 38 OK 71 90 85 92 4.6-9.5 9810/1.8=51, ~803=26...(11) QE PHE 67 + HB3 PHE 38 OK 68 99 70 99 5.2-11.1 ~8107=80, ~8108=55...(8) Violated in 0 structures by 0.00 A. Peak 8111 from aliabs.peaks (1.05, 0.03, 26.33 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.91: HG2 ARG 35 + QD1 LEU 39 OK 80 100 80 100 1.7-6.8 10912=38, 3.9/8100=34...(51) QD2 LEU 116 + QD1 LEU 39 OK 58 81 75 95 3.6-6.3 3897/2.1=20, 9376/3.8=19...(34) QG2 VAL 53 - QD1 LEU 39 far 10 65 15 - 5.0-7.9 HB2 LEU 116 - QD1 LEU 39 far 0 100 0 - 6.0-9.5 HG3 LYS 114 - QD1 LEU 39 far 0 100 0 - 8.4-14.0 QG2 THR 110 - QD1 LEU 39 far 0 97 0 - 9.4-11.8 Violated in 4 structures by 0.14 A. Peak 8112 from aliabs.peaks (1.20, 0.03, 26.33 ppm; 4.60 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 26 + QD1 LEU 39 OK 100 100 100 100 1.5-4.0 10578=100, 2.1/10915=87...(51) HG12 ILE 56 + QD1 LEU 39 OK 56 98 90 63 1.8-7.6 3.2/11064=28...(11) HG13 ILE 56 + QD1 LEU 39 OK 50 100 85 58 2.4-7.3 3.2/11064=28...(8) QD1 LEU 69 - QD1 LEU 39 far 9 90 10 - 5.4-9.0 QG2 THR 18 - QD1 LEU 39 far 5 96 5 - 4.1-16.7 QG2 THR 107 - QD1 LEU 39 far 0 85 0 - 7.4-10.4 HB3 LEU 108 - QD1 LEU 39 far 0 100 0 - 9.0-14.1 HB2 LEU 72 - QD1 LEU 39 far 0 93 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 8113 from aliabs.peaks (1.69, 0.03, 26.33 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 1.7-3.9 10915=99, 2.1/10574=77...(38) HB2 MET 68 - QD1 LEU 39 far 14 90 15 - 4.9-10.4 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 6.0-11.7 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 6.4-11.9 HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 7.0-11.3 HG LEU 97 - QD1 LEU 39 far 0 100 0 - 9.1-16.3 Violated in 0 structures by 0.00 A. Peak 8114 from aliabs.peaks (2.07, 0.03, 26.33 ppm; 5.02 A): 4 out of 7 assignments used, quality = 1.00: HA ARG 35 + QD1 LEU 39 OK 100 100 100 100 1.9-5.0 8100=75, 4.9/8104=54...(52) HB2 LEU 26 + QD1 LEU 39 OK 99 99 100 100 1.5-5.5 3.0/10915=84...(39) HB3 LYS 36 + QD1 LEU 39 OK 62 63 100 100 3.2-6.1 3.0/8104=77...(28) HB3 GLN 25 + QD1 LEU 39 OK 20 65 50 62 3.1-8.4 4.6/10869=29...(10) HG2 PRO 33 - QD1 LEU 39 far 0 68 0 - 7.2-10.9 HG3 PRO 33 - QD1 LEU 39 far 0 92 0 - 8.4-11.0 HB3 GLN 62 - QD1 LEU 39 far 0 96 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 8115 from aliabs.peaks (3.04, 0.03, 26.33 ppm; 4.70 A): 3 out of 7 assignments used, quality = 0.97: HB2 PHE 67 + QD1 LEU 39 OK 87 97 90 99 1.4-6.9 4.4/9812=43, 3.7/8406=42...(31) HB2 TYR 27 + QD1 LEU 39 OK 57 73 80 98 2.8-7.2 3.0/8046=81, 2.6/8127=27...(19) HB3 ASP 65 + QD1 LEU 39 OK 43 100 55 79 2.7-8.0 ~8388=18, 6654/8406=17...(16) HE3 LYS 34 - QD1 LEU 39 poor 15 76 20 - 5.5-10.4 HE2 LYS 34 - QD1 LEU 39 poor 13 85 25 59 4.4-10.5 6.2/10872=12, 2.9/857=8...(20) HE2 LYS 36 - QD1 LEU 39 far 10 96 10 - 6.2-8.1 HE3 LYS 36 - QD1 LEU 39 far 9 95 10 - 6.1-8.1 Violated in 5 structures by 0.11 A. Peak 8116 from aliabs.peaks (3.80, 0.03, 26.33 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.85: HA TYR 27 + QD1 LEU 39 OK 85 95 90 100 1.4-6.6 8046=92, 3.0/11186=29...(29) Violated in 7 structures by 0.37 A. Peak 8117 from aliabs.peaks (3.84, 0.70, 22.14 ppm; 6.08 A): 3 out of 9 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 39 OK 100 100 100 100 3.6-5.7 3.0/11496=98...(30) HA LYS 36 + QD2 LEU 39 OK 76 76 100 100 3.3-5.7 9790/2.1=90, 6253/861=64...(28) HA MET 68 + QD2 LEU 39 OK 36 76 55 85 5.7-9.5 4.9/8413=43...(13) HA LEU 72 - QD2 LEU 87 poor 8 37 80 28 5.5-9.7 8990/10060=23, 2106/9944=4 HD2 PRO 118 - QD2 LEU 39 far 0 87 0 - 8.6-12.5 HA LEU 72 - QD2 LEU 39 far 0 60 0 - 8.8-13.4 HA ALA 104 - QD2 LEU 87 far 0 69 0 - 9.0-12.1 HA MET 68 - QD2 LEU 87 far 0 48 0 - 9.1-13.0 HB2 SER 127 - QD2 LEU 87 far 0 70 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 8118 from aliabs.peaks (3.03, 0.70, 22.14 ppm; 5.26 A): 4 out of 8 assignments used, quality = 1.00: HB2 PHE 67 + QD2 LEU 39 OK 99 99 100 99 1.4-6.5 3.0/8413=46, 3.7/6652=41...(25) HB3 ASP 65 + QD2 LEU 39 OK 64 98 80 82 3.9-8.1 4.6/6642=35, 3.0/8388=31...(12) HB2 TYR 27 + QD2 LEU 39 OK 37 63 60 99 4.6-8.9 ~8046=64, ~8046=61...(20) HE2 LYS 34 + QD2 LEU 39 OK 25 76 50 65 4.3-10.4 4.6/8120=13, 2.9/865=10...(20) HE3 LYS 36 - QD2 LEU 39 poor 20 98 20 - 6.3-9.0 HE3 LYS 34 - QD2 LEU 39 poor 16 65 40 63 3.5-10.7 4.6/8120=13, 2.9/865=10...(21) HE2 LYS 36 - QD2 LEU 39 far 15 99 15 - 6.5-9.4 HB3 ASP 65 - QD2 LEU 87 far 0 69 0 - 9.9-15.3 Violated in 1 structures by 0.02 A. Peak 8119 from aliabs.peaks (2.73, 0.70, 22.14 ppm; 6.80 A): 7 out of 17 assignments used, quality = 1.00: HB3 TYR 70 + QD2 LEU 39 OK 92 99 95 97 3.3-8.5 2.6/10940=67...(18) HB3 ASP 40 + QD2 LEU 39 OK 85 85 100 100 5.7-7.2 3.3/10755=98, ~6281=74...(18) HB3 PHE 43 + QD2 LEU 39 OK 73 97 80 94 4.2-9.3 5.8/8130=56, 4.5/8131=44...(6) HB2 ASN 84 + QD2 LEU 87 OK 52 68 85 90 4.9-8.7 4.7/8906=67...(6) HE2 LYS 76 + QD2 LEU 87 OK 50 50 100 100 1.5-3.7 ~8662=51, ~8662=50...(40) HE3 LYS 76 + QD2 LEU 87 OK 40 40 100 100 1.6-4.3 ~8662=51, ~8662=50...(41) HB3 MET 46 + QD2 LEU 39 OK 37 97 80 47 6.2-10.4 972/10827=13...(11) HB2 ASN 96 - QD2 LEU 39 poor 19 97 20 - 6.2-14.6 HB3 GLU 120 - QD2 LEU 39 poor 14 98 40 35 6.4-10.8 5606/10940=11...(7) HE2 LYS 114 - QD2 LEU 39 far 9 60 15 - 7.4-14.2 HG3 MET 113 - QD2 LEU 87 far 0 63 0 - 8.5-14.4 HB3 TYR 70 - QD2 LEU 87 far 0 71 0 - 8.5-13.2 HB2 ASN 96 - QD2 LEU 87 far 0 68 0 - 8.6-15.7 HB2 ASN 54 - QD2 LEU 39 far 0 97 0 - 8.7-13.5 HB3 ASP 16 - QD2 LEU 39 far 0 98 0 - 9.1-19.6 HG3 MET 113 - QD2 LEU 39 far 0 93 0 - 9.4-13.8 HB3 GLU 120 - QD2 LEU 87 far 0 69 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 8120 from aliabs.peaks (2.04, 0.70, 22.14 ppm; 6.80 A): 4 out of 8 assignments used, quality = 0.99: HB3 LYS 34 + QD2 LEU 39 OK 92 100 100 92 4.7-7.9 8120=35, 4.6/8132=32...(21) HB2 GLU 37 + QD2 LEU 39 OK 61 97 100 63 5.1-8.1 4.6/9788=34, 8120=17...(6) HB3 GLU 37 + QD2 LEU 39 OK 57 96 100 59 5.4-8.1 4.6/9788=34, 1.8/8120=16...(5) HB2 GLU 90 + QD2 LEU 87 OK 55 55 100 100 2.3-6.3 3.9/11404=69, ~10973=57...(27) QE MET 59 - QD2 LEU 39 poor 13 63 20 - 7.4-13.0 HG3 GLU 122 - QD2 LEU 39 far 11 76 15 - 7.4-14.0 QE MET 59 - QD2 LEU 87 poor 8 38 20 - 7.2-12.1 HB2 PRO 33 - QD2 LEU 39 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 8121 from aliabs.peaks (1.06, 0.70, 22.14 ppm; 3.56 A): 5 out of 9 assignments used, quality = 0.97: QD2 LEU 26 + QD2 LEU 39 OK 66 73 90 100 1.6-5.8 8121=62, 10574/2.1=38...(45) QD2 LEU 116 + QD2 LEU 39 OK 58 65 95 93 1.8-5.2 9391/11439=26...(29) HG13 ILE 91 + QD2 LEU 87 OK 54 72 80 93 1.7-7.5 1.8/10771=36, ~10066=34...(14) HG2 ARG 35 + QD2 LEU 39 OK 48 100 50 96 1.9-7.8 8111/2.1=31, 8121=24...(39) HB2 LEU 116 + QD2 LEU 39 OK 26 99 35 74 3.6-8.2 3.2/3897=17, 3.1/863=15...(17) HG3 LYS 114 - QD2 LEU 39 far 0 99 0 - 7.1-14.7 QD2 LEU 26 - QD2 LEU 87 far 0 46 0 - 8.5-15.2 QG2 THR 110 - QD2 LEU 39 far 0 89 0 - 8.6-12.8 QD2 LEU 116 - QD2 LEU 87 far 0 40 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 8126 from aliabs.peaks (6.96, 0.03, 26.33 ppm; 5.55 A): 3 out of 3 assignments used, quality = 0.98: QD PHE 38 + QD1 LEU 39 OK 92 92 100 100 4.1-5.7 10757/2.1=89, ~8129=82...(26) QE PHE 43 + QD1 LEU 39 OK 68 68 100 100 2.6-5.0 4745/2.1=64, 4755=56...(24) QD PHE 23 + QD1 LEU 39 OK 24 90 40 65 1.9-10.9 10430/11064=24...(11) Violated in 0 structures by 0.00 A. Peak 8128 from aliabs.peaks (4.18, 0.70, 22.14 ppm; 6.80 A): 6 out of 11 assignments used, quality = 1.00: HA PHE 38 + QD2 LEU 39 OK 98 98 100 100 4.0-5.2 3.6/861=99, 4.7/8129=95...(25) HA PHE 43 + QD2 LEU 39 OK 71 83 90 95 4.7-8.6 6.2/8130=52, 4.8/8131=43...(11) HA PHE 67 + QD2 LEU 39 OK 71 71 100 100 1.8-6.1 ~8406=75, 5.0/8117=65...(31) HA TRP 88 + QD2 LEU 87 OK 69 69 100 100 2.3-6.1 11409/4.8=70...(28) HA LYS 76 + QD2 LEU 87 OK 50 50 100 100 3.8-7.5 ~11403=75, ~11145=57...(32) HA GLU 120 + QD2 LEU 39 OK 25 93 45 59 5.5-9.4 4765/8129=31...(8) HA LEU 64 - QD2 LEU 39 poor 17 100 55 32 7.1-9.7 10900/8121=27...(3) HB2 SER 44 - QD2 LEU 39 far 9 87 10 - 8.1-10.6 HB3 SER 44 - QD2 LEU 39 far 0 85 0 - 8.7-11.1 HA CYS 121 - QD2 LEU 39 far 0 100 0 - 9.4-13.3 HA LEU 126 - QD2 LEU 87 far 0 37 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 8129 from aliabs.peaks (6.26, 0.70, 22.14 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.71: QE TYR 119 + QD2 LEU 39 OK 48 85 70 81 4.6-7.9 8162/8122=37...(10) HZ PHE 38 + QD2 LEU 39 OK 44 68 65 98 2.5-7.1 2.2/8129=92, 3.8/8131=44...(13) Violated in 17 structures by 0.52 A. Peak 8130 from aliabs.peaks (6.73, 0.70, 22.14 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: HZ PHE 43 + QD2 LEU 39 OK 83 83 100 100 2.8-7.6 ~4755=78, 8130=72...(15) Violated in 1 structures by 0.04 A. Peak 8131 from aliabs.peaks (6.98, 0.70, 22.14 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 38 + QD2 LEU 39 OK 100 100 100 100 1.7-3.6 2.2/8129=82, 8131=59...(27) QE PHE 43 + QD2 LEU 39 OK 91 98 95 97 1.7-5.8 2.2/8130=49, 4745=42...(18) HE21 GLN 25 - QD2 LEU 39 far 8 76 10 - 5.1-10.3 HZ PHE 45 - QD2 LEU 39 far 0 57 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 8132 from aliabs.peaks (7.31, 0.70, 22.14 ppm; 5.15 A): 3 out of 5 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 39 OK 100 100 100 100 1.5-5.1 8406/2.1=71...(33) QD TYR 115 + QD2 LEU 39 OK 75 100 85 88 3.3-7.9 10742/8122=27...(15) H GLU 81 + QD2 LEU 87 OK 21 52 50 83 5.6-8.1 ~11401=48, 4.9/8781=25...(12) H ASP 30 - QD2 LEU 39 far 15 100 15 - 5.3-9.8 QE PHE 106 - QD2 LEU 87 far 2 46 5 - 6.4-14.5 Violated in 0 structures by 0.00 A. Peak 8139 from aliabs.peaks (7.16, 2.82, 41.80 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.89: QE TYR 115 + HE3 LYS 114 OK 78 78 100 100 1.9-6.1 10206/3826=74...(17) QD TYR 117 + HE3 LYS 114 OK 49 92 60 90 3.4-8.8 10204/3.7=49...(7) QD PHE 106 - HE3 LYS 114 far 0 65 0 - 8.6-15.3 HZ PHE 106 - HE3 LYS 114 far 0 73 0 - 9.1-20.7 Violated in 3 structures by 0.04 A. Peak 8140 from aliabs.peaks (7.16, 2.76, 41.80 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.86: QE TYR 115 + HE2 LYS 114 OK 74 78 95 100 2.1-6.0 2.2/10272=65...(22) QD TYR 117 + HE2 LYS 114 OK 46 92 60 83 3.7-9.2 10204/3784=43...(9) QD TYR 27 - HB2 ASP 41 far 0 49 0 - 6.7-13.0 QD PHE 106 - HE2 LYS 114 far 0 65 0 - 7.8-14.3 QD TYR 117 - HB2 ASP 41 far 0 82 0 - 9.0-15.7 QD PHE 106 - HE3 LYS 76 far 0 65 0 - 9.6-15.4 HZ PHE 106 - HE2 LYS 114 far 0 73 0 - 9.9-19.6 Violated in 8 structures by 0.21 A. Peak 8143 from aliabs.peaks (1.02, 0.55, 22.76 ppm; 3.15 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 116 + QD1 LEU 42 OK 97 97 100 100 1.6-3.7 9391=79, 9392/2.1=61...(42) QD1 LEU 116 + QD1 LEU 42 OK 39 87 45 99 1.6-5.6 2.1/9391=53, ~9392=33...(34) QG2 VAL 53 + QD1 LEU 42 OK 28 100 40 71 3.6-6.0 10699/10701=27...(15) QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 5.6-9.9 QG2 THR 110 - QD1 LEU 42 far 0 83 0 - 8.4-10.3 HG12 ILE 136 - QD1 LEU 42 far 0 78 0 - 8.7-13.3 Violated in 9 structures by 0.11 A. Peak 8145 from aliabs.peaks (1.41, 0.55, 22.76 ppm; 5.31 A): 2 out of 7 assignments used, quality = 0.98: HG LEU 116 + QD1 LEU 42 OK 96 96 100 100 2.8-5.3 2.1/9391=89, ~9392=84...(31) HG2 ARG 49 + QD1 LEU 42 OK 46 85 95 57 5.2-7.6 3.0/8150=26, 11029=18...(7) HD2 LYS 114 - QD1 LEU 42 far 5 98 5 - 6.7-10.3 HG2 LYS 48 - QD1 LEU 42 far 0 65 0 - 8.0-10.1 HB2 ARG 35 - QD1 LEU 42 far 0 97 0 - 8.9-11.8 HG2 LYS 24 - QD1 LEU 42 far 0 60 0 - 9.0-17.4 HG2 LYS 36 - QD1 LEU 42 far 0 95 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 8147 from aliabs.peaks (2.40, 0.55, 22.76 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: HG2 MET 46 + QD1 LEU 42 OK 98 100 100 99 2.3-4.9 3.3/10701=56...(23) QE MET 46 + QD1 LEU 42 OK 80 85 95 99 1.8-5.7 10701=76, 10488/10279=39...(23) HB3 PRO 118 - QD1 LEU 42 far 5 96 5 - 5.2-8.9 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.0-10.3 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 6.6-10.8 HG3 GLU 37 - QD1 LEU 42 far 0 83 0 - 8.1-11.4 HG2 GLN 133 - QD1 LEU 42 far 0 87 0 - 8.2-14.0 HG3 GLN 25 - QD1 LEU 42 far 0 100 0 - 8.2-15.1 HG3 GLN 133 - QD1 LEU 42 far 0 89 0 - 8.8-14.0 Violated in 2 structures by 0.03 A. Peak 8148 from aliabs.peaks (2.80, 0.55, 22.76 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.93: HB3 TYR 119 + QD1 LEU 42 OK 90 90 100 100 1.6-4.2 1.8/8149=73, 2.7/8160=70...(18) HB3 ASP 41 + QD1 LEU 42 OK 29 100 85 34 3.9-6.1 10747/9433=15...(7) HB2 ASP 41 - QD1 LEU 42 poor 14 71 20 - 4.8-7.1 HE3 LYS 114 - QD1 LEU 42 far 4 78 5 - 5.5-9.7 HB2 ASP 40 - QD1 LEU 42 far 0 60 0 - 6.5-8.6 HG3 GLN 111 - QD1 LEU 42 far 0 95 0 - 9.2-12.3 Violated in 1 structures by 0.00 A. Peak 8149 from aliabs.peaks (2.92, 0.55, 22.76 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.81: HB2 TYR 119 + QD1 LEU 42 OK 81 81 100 100 1.6-4.4 1.8/8148=77, 2.7/8160=73...(20) Violated in 1 structures by 0.01 A. Peak 8150 from aliabs.peaks (3.11, 0.55, 22.76 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.97: HA TYR 119 + QD1 LEU 42 OK 95 100 95 100 3.6-6.2 9421=73, 2.8/9420=66...(22) HD3 ARG 49 + QD1 LEU 42 OK 31 63 65 77 4.6-8.1 8150=28, 10693/10701=22...(10) HB3 ASN 96 - QD1 LEU 42 far 0 97 0 - 9.5-19.5 Violated in 2 structures by 0.11 A. Peak 8151 from aliabs.peaks (3.21, 0.55, 22.76 ppm; 4.19 A): 3 out of 7 assignments used, quality = 1.00: HG3 MET 46 + QD1 LEU 42 OK 99 100 100 99 1.9-5.4 3.3/10701=62, 10620=56...(19) HA LEU 39 + QD1 LEU 42 OK 87 92 100 95 3.7-5.5 3.9/10950=53...(17) HB3 TYR 117 + QD1 LEU 42 OK 29 100 35 83 3.4-6.9 3.0/8158=34...(14) HD3 ARG 124 - QD1 LEU 42 far 0 99 0 - 7.3-12.8 HD2 ARG 140 - QD1 LEU 42 far 0 100 0 - 8.2-14.9 HD3 ARG 140 - QD1 LEU 42 far 0 100 0 - 9.1-15.3 HD2 ARG 55 - QD1 LEU 42 far 0 95 0 - 9.8-14.6 Violated in 1 structures by 0.01 A. Peak 8152 from aliabs.peaks (3.16, 0.35, 25.42 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.90: HB2 TYR 70 + QD2 LEU 42 OK 90 93 100 97 3.5-7.3 9376/9392=68...(9) HA LEU 79 - QD2 LEU 42 far 0 78 0 - 8.9-11.7 Violated in 3 structures by 0.03 A. Peak 8154 from aliabs.peaks (1.44, 0.35, 25.42 ppm; 4.84 A): 1 out of 6 assignments used, quality = 0.76: HB3 LYS 123 + QD2 LEU 42 OK 76 92 90 92 2.3-7.7 8154=38, 1.8/4110=35...(12) HG2 LYS 48 - QD2 LEU 42 far 5 99 5 - 5.8-11.9 HB3 LYS 114 - QD2 LEU 42 far 0 87 0 - 6.8-11.4 HG2 LYS 24 - QD2 LEU 42 far 0 99 0 - 6.8-17.7 HD2 LYS 114 - QD2 LEU 42 far 0 96 0 - 7.3-10.7 HG LEU 126 - QD2 LEU 42 far 0 65 0 - 7.3-10.9 Violated in 14 structures by 0.63 A. Peak 8155 from aliabs.peaks (1.02, 0.35, 25.42 ppm; 3.43 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 94 95 100 100 1.5-3.1 9392=91, 9391/2.1=68...(31) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 1.9-4.5 2.1/9392=73, 8155=41...(34) QG2 VAL 53 + QD2 LEU 42 OK 21 99 35 62 3.4-6.1 9809/8163=22...(9) QD2 LEU 69 - QD2 LEU 42 far 10 100 10 - 3.9-8.6 QG2 THR 110 - QD2 LEU 42 far 0 76 0 - 8.1-12.0 HG12 ILE 136 - QD2 LEU 42 far 0 85 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 8156 from aliabs.peaks (0.65, 0.35, 25.42 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.72: HB3 LEU 116 + QD2 LEU 42 OK 72 81 90 99 1.7-5.4 3.2/9392=61, 3.1/9394=37...(19) QD1 ILE 56 - QD2 LEU 42 poor 14 100 30 46 3.4-7.9 1919/8405=18...(8) QD2 LEU 79 - QD2 LEU 42 far 5 92 5 - 5.0-7.6 QD1 LEU 126 - QD2 LEU 42 far 0 100 0 - 5.6-9.6 QD2 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.3-8.6 Violated in 10 structures by 0.45 A. Peak 8157 from aliabs.peaks (4.19, 0.55, 22.76 ppm; 4.97 A): 5 out of 7 assignments used, quality = 1.00: HA PHE 43 + QD1 LEU 42 OK 97 97 100 100 2.1-5.6 2.8/6329=78, 4.9/914=62...(27) HA PHE 38 + QD1 LEU 42 OK 69 85 95 85 2.8-8.1 8157=25, 4.7/8159=24...(15) HA GLU 120 + QD1 LEU 42 OK 53 73 80 91 3.3-7.5 4.9/9421=50, 2.9/9439=45...(12) HB2 SER 44 + QD1 LEU 42 OK 32 63 80 65 5.5-7.5 4.6/10741=26...(8) HA PHE 67 + QD1 LEU 42 OK 21 92 30 77 5.0-9.1 8413/10950=46...(9) HB3 SER 44 - QD1 LEU 42 poor 12 60 20 - 5.9-8.5 HA CYS 121 - QD1 LEU 42 far 0 95 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 8158 from aliabs.peaks (4.75, 0.55, 22.76 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.97: HA TYR 117 + QD1 LEU 42 OK 97 100 100 98 4.8-7.2 8158=52, 11099/11106=26...(16) HA THR 51 - QD1 LEU 42 far 0 60 0 - 8.3-10.7 Violated in 10 structures by 0.26 A. Peak 8159 from aliabs.peaks (6.26, 0.55, 22.76 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.86: QE TYR 119 + QD1 LEU 42 OK 80 81 100 100 2.2-5.0 2.2/8160=69, 8159=56...(17) HZ PHE 38 + QD1 LEU 42 OK 30 63 55 86 2.4-8.9 2.2/8159=27...(17) Violated in 3 structures by 0.08 A. Peak 8160 from aliabs.peaks (6.32, 0.55, 22.76 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 119 + QD1 LEU 42 OK 97 97 100 100 1.7-4.4 8160=84, 2.7/8148=54...(25) Violated in 1 structures by 0.03 A. Peak 8161 from aliabs.peaks (7.21, 0.55, 22.76 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 45 + QD1 LEU 42 OK 100 100 100 100 1.8-4.1 8161=100, 2.2/10738=46...(20) H GLU 37 - QD1 LEU 42 far 0 100 0 - 6.9-9.7 QD TYR 27 - QD1 LEU 42 far 0 63 0 - 7.8-12.4 H LYS 36 - QD1 LEU 42 far 0 71 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 8162 from aliabs.peaks (6.26, 0.35, 25.42 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.88: QE TYR 119 + QD2 LEU 42 OK 81 81 100 100 2.0-5.3 8159/2.1=61...(21) HZ PHE 38 + QD2 LEU 42 OK 38 63 65 92 2.3-8.6 2.2/4767=35...(15) Violated in 2 structures by 0.06 A. Peak 8163 from aliabs.peaks (7.00, 0.35, 25.42 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: QE PHE 43 + QD2 LEU 42 OK 93 93 100 100 3.0-6.0 8163=78, 6.2/6330=71...(15) HZ PHE 45 + QD2 LEU 42 OK 87 99 90 98 3.8-8.5 ~10738=65, 10737/2.1=50...(11) QD PHE 38 + QD2 LEU 42 OK 71 71 100 100 1.7-7.1 2.2/4767=92, 3.8/4741=69...(22) HZ PHE 67 - QD2 LEU 42 far 5 93 5 - 7.7-12.7 HE21 GLN 25 - QD2 LEU 42 far 0 100 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 8164 from aliabs.peaks (6.26, 3.47, 57.80 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.79: QE TYR 119 + HA LEU 42 OK 79 81 100 98 2.9-5.5 2.2/8165=74, 8159/914=54...(9) HZ PHE 38 - HA LEU 42 poor 13 63 20 - 5.4-11.3 Violated in 3 structures by 0.07 A. Peak 8165 from aliabs.peaks (6.32, 3.47, 57.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: QD TYR 119 + HA LEU 42 OK 90 90 100 100 3.0-4.7 2.2/8164=100...(12) QE PHE 38 + HA LEU 42 OK 52 71 90 81 3.6-9.1 10600/3.8=51...(6) Violated in 0 structures by 0.00 A. Peak 8167 from aliabs.peaks (1.68, 4.16, 62.77 ppm; 5.30 A): 4 out of 4 assignments used, quality = 0.98: HD3 LYS 48 + HB2 SER 44 OK 63 96 85 78 4.3-8.5 3.0/10982=24, ~10982=19...(11) HD3 LYS 48 + HB3 SER 44 OK 61 96 80 80 4.1-7.3 3.0/10982=25...(11) HD2 LYS 48 + HB3 SER 44 OK 61 85 90 80 4.1-7.4 3.0/10982=25...(11) HD2 LYS 48 + HB2 SER 44 OK 60 85 90 78 4.3-8.3 3.0/10982=24, ~10982=19...(11) Violated in 1 structures by 0.04 A. Peak 8168 from aliabs.peaks (2.33, 4.16, 62.77 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.61: HB2 GLN 47 + HB3 SER 44 OK 42 65 65 99 5.0-6.7 ~1109=44, ~1109=35...(17) HB2 GLN 47 + HB2 SER 44 OK 32 65 50 98 5.5-7.5 ~1109=44, ~1109=35...(17) HB3 GLN 47 - HB3 SER 44 poor 20 100 20 - 4.8-8.0 HB3 GLN 47 - HB2 SER 44 far 15 100 15 - 5.5-8.2 HE2 LYS 123 - HB2 SER 44 far 0 85 0 - 6.8-13.4 HE2 LYS 123 - HB3 SER 44 far 0 85 0 - 8.3-15.0 Violated in 18 structures by 0.69 A. Peak 8170 from aliabs.peaks (7.30, 2.42, 18.74 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 115 + QE MET 46 OK 98 99 100 100 1.6-4.3 3.7/10696=57...(22) H PHE 67 - QE MET 46 far 0 100 0 - 6.8-11.4 Violated in 4 structures by 0.04 A. Peak 8171 from aliabs.peaks (7.17, 2.42, 18.74 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.81: QE TYR 115 + QE MET 46 OK 73 98 75 100 2.9-6.1 2.2/8170=81...(20) QD TYR 117 + QE MET 46 OK 30 63 65 72 1.8-8.0 4.5/10478=31...(12) QD TYR 27 - QE MET 46 far 0 89 0 - 7.0-14.4 Violated in 6 structures by 0.18 A. Peak 8174 from aliabs.peaks (4.10, 3.81, 59.57 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 52 + HA GLN 47 OK 100 100 100 100 1.4-3.4 10457=81, 2.3/10674=80...(17) HA VAL 53 - HA GLN 47 far 11 73 15 - 5.2-7.1 HD3 PRO 118 - HA GLN 47 far 0 92 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 8177 from aliabs.peaks (4.02, 2.42, 33.14 ppm; 5.38 A): 0 out of 10 assignments used, quality = 0.00: HA MET 113 - HG2 GLN 133 far 4 76 5 - 6.7-11.9 HA MET 113 - HG3 GLN 133 far 4 75 5 - 6.2-10.9 HA LYS 114 - HG3 GLN 133 far 0 80 0 - 7.2-10.8 HB3 SER 138 - HG3 GLN 133 far 0 75 0 - 7.6-10.8 HA LYS 114 - HG2 GLN 133 far 0 81 0 - 7.7-11.3 HB2 SER 138 - HG3 GLN 133 far 0 73 0 - 8.0-11.9 HA LYS 114 - HG2 GLN 47 far 0 83 0 - 8.9-12.1 HB3 SER 138 - HG2 GLN 133 far 0 76 0 - 9.0-11.4 HA LYS 114 - HG3 GLN 47 far 0 83 0 - 9.0-12.0 HB2 SER 138 - HG2 GLN 133 far 0 74 0 - 9.6-12.9 Violated in 19 structures by 0.92 A. Peak 8178 from aliabs.peaks (4.46, 2.42, 33.14 ppm; 3.81 A): 3 out of 6 assignments used, quality = 0.98: HA SER 44 + HG2 GLN 47 OK 83 100 85 97 1.9-5.5 1099/3.0=43, 9794=41...(16) HA SER 44 + HG3 GLN 47 OK 78 100 80 97 2.2-5.8 1099/3.0=43, 1109/3.0=39...(16) HA ASP 137 + HG3 GLN 133 OK 58 96 75 81 4.4-8.0 10441/3.5=31...(9) HA ASP 137 - HG2 GLN 133 far 0 97 0 - 5.8-8.8 HA ASP 41 - HG3 GLN 47 far 0 99 0 - 7.6-11.7 HA ASP 41 - HG2 GLN 47 far 0 99 0 - 7.7-11.1 Violated in 5 structures by 0.03 A. Peak 8179 from aliabs.peaks (4.58, 2.42, 33.14 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.80: HA ASN 130 + HG2 GLN 133 OK 80 93 90 95 2.5-5.7 10285=77, 7674/4.5=41...(6) HA ASN 130 - HG3 GLN 133 poor 18 92 20 - 3.9-6.6 Violated in 17 structures by 0.84 A. Peak 8185 from aliabs.peaks (0.94, 2.42, 33.14 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 53 - HG2 GLN 47 far 15 100 15 - 5.4-8.7 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 6.3-9.3 QG1 VAL 53 - HG3 GLN 133 far 0 99 0 - 9.4-15.0 Violated in 20 structures by 1.91 A. Peak 8193 from aliabs.peaks (3.90, 2.08, 44.13 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: HA MET 46 + HD2 ARG 49 OK 93 93 100 100 1.8-5.3 8194/1.8=84...(13) HD2 PRO 129 - HD2 ARG 49 far 0 65 0 - 7.1-12.2 Violated in 6 structures by 0.05 A. Peak 8194 from aliabs.peaks (3.91, 3.08, 44.13 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.99: HA MET 46 + HD3 ARG 49 OK 99 100 100 99 2.1-4.2 8193/1.8=61...(14) HD2 PRO 129 - HD3 ARG 49 far 0 92 0 - 7.7-12.5 HA TYR 112 - HD3 ARG 49 far 0 85 0 - 9.2-13.8 Violated in 6 structures by 0.02 A. Peak 8195 from aliabs.peaks (3.88, 1.40, 26.78 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.73: HA MET 46 + HG2 ARG 49 OK 73 73 100 99 1.9-4.4 8193/3.0=62, 11506=59...(15) HA MET 46 - HG LEU 116 far 0 67 0 - 6.6-9.3 HA MET 68 - HG LEU 116 far 0 62 0 - 8.8-11.2 HA LYS 36 - HG LEU 116 far 0 62 0 - 9.0-13.4 HA MET 46 - HG LEU 132 far 0 35 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 8196 from aliabs.peaks (3.90, 1.36, 30.11 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: HA MET 46 + HB3 ARG 49 OK 97 97 100 100 3.3-4.7 11506/3.0=87...(14) HD2 PRO 129 - HB3 ARG 49 far 0 76 0 - 9.2-14.6 HA TYR 112 - HB3 ARG 49 far 0 65 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 8198 from aliabs.peaks (3.94, 4.27, 55.41 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.88: HA LYS 48 + HA ARG 49 OK 68 68 100 100 4.6-4.8 4.8=100 HA MET 46 + HA ARG 49 OK 61 63 100 97 5.2-6.2 9824/3.0=55...(13) HD3 PRO 129 - HA ARG 49 far 0 98 0 - 9.0-15.8 HD2 PRO 129 - HA ARG 49 far 0 92 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 8209 from aliabs.peaks (4.07, 4.36, 69.71 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.95: HA VAL 53 + HB THR 51 OK 84 99 100 85 7.1-8.2 10485/10487=62...(7) HD3 PRO 118 + HB THR 51 OK 68 90 80 94 5.4-9.6 ~8213=43, ~10985=36...(9) Violated in 6 structures by 0.14 A. Peak 8210 from aliabs.peaks (3.53, 4.36, 69.71 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.96: HD3 PRO 52 + HB THR 51 OK 96 96 100 100 4.4-5.1 8214/2.1=89, 4.8=84...(14) Violated in 9 structures by 0.18 A. Peak 8211 from aliabs.peaks (3.25, 4.36, 69.71 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 52 + HB THR 51 OK 97 97 100 100 4.4-5.0 4.8=100 HB2 TYR 112 - HB THR 51 far 0 100 0 - 9.4-13.6 Violated in 6 structures by 0.00 A. Peak 8213 from aliabs.peaks (3.83, 0.97, 18.95 ppm; 4.71 A): 3 out of 5 assignments used, quality = 1.00: HA3 GLY 50 + QG2 THR 51 OK 97 97 100 100 4.0-5.0 3.6/6489=82, 2.9/8192=73...(10) HD2 PRO 118 + QG2 THR 51 OK 60 76 100 79 2.8-5.8 2.3/8228=26, 2.3/8228=25...(10) HA GLN 47 + QG2 THR 51 OK 57 68 100 84 3.1-4.9 6486/6489=28...(9) HA GLN 133 - QG2 THR 51 far 15 97 15 - 6.0-8.2 HA THR 110 - QG2 THR 51 far 9 92 10 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 8214 from aliabs.peaks (3.53, 0.97, 18.95 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 52 + QG2 THR 51 OK 93 93 100 100 4.1-4.6 8233=72, 1.8/8215=62...(15) HB2 PHE 45 - QG2 THR 51 far 0 100 0 - 6.4-9.5 Violated in 20 structures by 0.62 A. Peak 8215 from aliabs.peaks (3.25, 0.97, 18.95 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.81: HD2 PRO 52 + QG2 THR 51 OK 81 81 100 100 4.2-4.6 1.8/8214=88, 4.6=82...(16) HD3 ARG 140 - QG2 THR 51 far 6 60 10 - 2.7-10.9 HD2 ARG 140 - QG2 THR 51 far 3 60 5 - 2.7-11.0 HB2 TYR 112 - QG2 THR 51 far 0 99 0 - 7.1-10.5 Violated in 19 structures by 0.15 A. Peak 8216 from aliabs.peaks (3.08, 0.97, 18.95 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 49 + QG2 THR 51 OK 100 100 100 100 2.4-5.7 10661=92, 3.0/8226=61...(17) HA TYR 119 - QG2 THR 51 far 0 76 0 - 6.9-9.6 Violated in 12 structures by 0.38 A. Peak 8223 from aliabs.peaks (2.40, 4.36, 69.71 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.79: QE MET 46 + HB THR 51 OK 79 89 90 99 3.8-7.3 10487=83, 10700/2.1=74...(11) HG3 GLN 133 - HB THR 51 far 0 92 0 - 6.2-11.7 HG2 GLN 133 - HB THR 51 far 0 90 0 - 6.5-11.6 HG2 MET 46 - HB THR 51 far 0 100 0 - 7.1-8.6 HB3 PRO 118 - HB THR 51 far 0 97 0 - 7.8-13.0 HG3 GLN 47 - HB THR 51 far 0 83 0 - 7.9-9.5 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.2-10.3 Violated in 11 structures by 0.56 A. Peak 8224 from aliabs.peaks (1.16, 0.97, 18.95 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 69 - QG2 THR 51 far 0 90 0 - 8.3-11.1 Violated in 20 structures by 5.23 A. Peak 8225 from aliabs.peaks (1.37, 0.97, 18.95 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: HB3 ARG 49 + QG2 THR 51 OK 97 100 100 98 1.9-2.3 3.0/8226=42...(12) HG2 ARG 49 + QG2 THR 51 OK 64 65 100 97 2.4-4.8 1.8/8226=51, 3.0/8216=43...(10) HG LEU 132 - QG2 THR 51 far 0 99 0 - 5.5-7.7 HB2 ARG 109 - QG2 THR 51 far 0 83 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8226 from aliabs.peaks (1.62, 0.97, 18.95 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.98: HG3 ARG 49 + QG2 THR 51 OK 98 98 100 100 2.7-4.6 8221/6489=70...(12) HB2 LYS 114 - QG2 THR 51 lone 7 65 90 13 2.9-6.2 3.9/10647=10, 10490/8229=3 HG3 LYS 48 - QG2 THR 51 far 5 98 5 - 5.7-8.5 HB2 LEU 79 - QG2 THR 51 far 0 63 0 - 9.4-11.8 HG2 ARG 144 - QG2 THR 51 far 0 81 0 - 9.4-18.3 HG3 ARG 144 - QG2 THR 51 far 0 99 0 - 9.6-17.8 HG2 ARG 141 - QG2 THR 51 far 0 89 0 - 9.9-17.4 Violated in 1 structures by 0.01 A. Peak 8227 from aliabs.peaks (1.75, 0.97, 18.95 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.96: HB2 ARG 49 + QG2 THR 51 OK 96 96 100 100 3.1-3.6 8220/6489=75...(14) HG3 ARG 140 - QG2 THR 51 far 5 95 5 - 4.5-10.7 HG LEU 66 - QG2 THR 51 far 0 99 0 - 8.9-11.1 HB3 ARG 144 - QG2 THR 51 far 0 76 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 8228 from aliabs.peaks (1.99, 0.97, 18.95 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.99: HG3 PRO 52 + QG2 THR 51 OK 99 99 100 100 5.9-6.2 2.3/8214=92, 2.3/8215=85...(9) QE MET 113 + QG2 THR 51 OK 21 96 70 31 2.2-7.3 9310/10648=15...(4) HG3 GLU 122 - QG2 THR 51 far 0 81 0 - 7.4-11.6 HB2 GLN 111 - QG2 THR 51 far 0 100 0 - 8.4-10.7 HB2 GLU 142 - QG2 THR 51 far 0 98 0 - 9.6-17.7 Violated in 12 structures by 0.34 A. Peak 8229 from aliabs.peaks (2.40, 0.97, 18.95 ppm; 3.95 A): 2 out of 7 assignments used, quality = 0.98: HG2 MET 46 + QG2 THR 51 OK 87 100 90 97 4.5-5.7 3.3/10700=47, ~10695=34...(14) QE MET 46 + QG2 THR 51 OK 83 89 95 98 1.7-5.6 10695/2.1=69, 10700=64...(19) HB3 PRO 118 - QG2 THR 51 far 15 97 15 - 5.0-9.0 HG3 GLN 133 - QG2 THR 51 far 9 92 10 - 5.3-9.3 HG2 GLN 133 - QG2 THR 51 far 5 90 5 - 5.2-9.1 HG2 GLN 47 - QG2 THR 51 far 0 83 0 - 5.8-7.7 HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 5.9-7.0 Violated in 2 structures by 0.09 A. Peak 8230 from aliabs.peaks (3.25, 4.25, 44.44 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.87: HD2 PRO 52 + HA2 GLY 50 OK 87 87 100 100 3.7-5.2 1.8/9831=95, 8206/3.6=77...(15) Violated in 0 structures by 0.00 A. Peak 8231 from aliabs.peaks (3.82, 3.27, 50.40 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 50 + HD2 PRO 52 OK 99 100 100 100 2.9-4.8 3.6/8206=66, 2.9/8189=61...(10) HA GLN 47 + HD2 PRO 52 OK 96 97 100 100 2.1-4.4 10673=75, 10674/3.0=71...(16) Violated in 0 structures by 0.00 A. Peak 8232 from aliabs.peaks (0.96, 3.27, 50.40 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.99: QG2 THR 51 + HD2 PRO 52 OK 98 98 100 100 4.2-4.6 8214/1.8=83, 8215=79...(16) QG1 VAL 53 + HD2 PRO 52 OK 37 73 60 83 5.1-7.9 ~9845=19, 3.2/1325=17...(21) Violated in 13 structures by 0.09 A. Peak 8233 from aliabs.peaks (0.96, 3.54, 50.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.1-4.6 8214=95, 8215/1.8=71...(15) QG1 VAL 53 - HD3 PRO 52 poor 19 63 30 - 4.7-7.8 Violated in 18 structures by 0.33 A. Peak 8234 from aliabs.peaks (4.36, 3.27, 50.40 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HB THR 51 + HD2 PRO 52 OK 100 100 100 100 4.4-5.0 4.8=88, 8210/1.8=80...(15) Violated in 12 structures by 0.22 A. Peak 8235 from aliabs.peaks (4.34, 3.54, 50.40 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.89: HB THR 51 + HD3 PRO 52 OK 89 89 100 100 4.4-5.1 2.1/8233=83, 4.8=83...(14) Violated in 10 structures by 0.19 A. Peak 8236 from aliabs.peaks (7.31, 1.03, 20.95 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 115 + QG2 VAL 53 OK 100 100 100 100 1.8-3.6 2.2/9808=75, 9834/2.1=66...(29) QD TYR 115 + QG2 THR 110 OK 48 73 75 87 3.3-6.7 2.2/9848=26...(15) QE PHE 106 - QG2 THR 110 poor 10 48 20 - 2.9-10.1 H PHE 67 - QG2 VAL 53 far 0 100 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 8238 from aliabs.peaks (6.95, 0.94, 22.18 ppm; 4.65 A): 1 out of 7 assignments used, quality = 0.29: QD PHE 23 + QG1 VAL 63 OK 29 57 55 92 1.9-10.8 2.2/10635=80...(11) QD PHE 23 - QG1 VAL 53 far 5 100 5 - 5.6-17.5 QD TYR 112 - QG1 VAL 53 far 4 87 5 - 6.1-8.8 QD PHE 38 - QG1 VAL 53 far 0 63 0 - 6.9-12.2 QD TYR 112 - QG1 VAL 63 far 0 44 0 - 8.2-12.1 QD PHE 38 - QG1 VAL 63 far 0 29 0 - 8.7-12.7 HD2 HIS 10 - QG1 VAL 63 far 0 57 0 - 9.4-18.8 Violated in 11 structures by 1.98 A. Peak 8240 from aliabs.peaks (3.19, 1.03, 20.95 ppm; 4.93 A): 2 out of 16 assignments used, quality = 0.79: HG3 MET 46 + QG2 VAL 53 OK 68 68 100 100 1.8-4.3 1.8/10707=88...(29) HA LEU 39 + QG2 VAL 53 OK 35 97 95 38 4.5-8.7 11063/2.1=14...(8) HB3 TYR 117 - QG2 VAL 53 poor 13 65 20 - 5.7-9.8 HD2 ARG 144 - QG2 THR 110 far 4 72 5 - 5.1-14.7 HD2 ARG 55 - QG2 VAL 53 lone 4 95 30 12 5.4-9.9 5.3/3860=5, 3.9/10452=5...(4) HD3 ARG 55 - QG2 VAL 53 lone 3 99 25 12 5.2-10.0 5.3/3860=5, 3.9/10452=5...(4) HD2 ARG 140 - QG2 THR 110 lone 1 39 85 4 3.8-7.5 2.9/10452=1 HD3 ARG 140 - QG2 THR 110 lone 1 39 85 3 3.6-8.2 2.9/10452=1 HD3 ARG 144 - QG2 THR 110 far 0 73 0 - 6.5-15.0 HB3 TYR 117 - QG2 THR 110 far 0 41 0 - 6.6-9.1 HD2 ARG 55 - QG2 THR 110 far 0 64 0 - 7.1-13.9 HG3 MET 46 - QG2 THR 110 far 0 42 0 - 7.5-11.1 HD2 ARG 140 - QG2 VAL 53 far 0 63 0 - 7.9-14.0 HD3 ARG 140 - QG2 VAL 53 far 0 63 0 - 8.4-14.8 HD3 ARG 55 - QG2 THR 110 far 0 70 0 - 8.5-13.4 HD2 ARG 141 - QG2 THR 110 far 0 63 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 8241 from aliabs.peaks (2.72, 1.03, 20.95 ppm; 4.38 A): 3 out of 13 assignments used, quality = 1.00: HB3 MET 46 + QG2 VAL 53 OK 100 100 100 100 1.9-4.9 3.0/10707=60...(27) HB3 PHE 43 + QG2 VAL 53 OK 73 73 100 99 2.1-4.0 2.7/10633=78...(18) HB2 ASN 54 + QG2 VAL 53 OK 38 76 85 59 4.4-6.8 ~10933=48, 8244/1396=9...(5) HG3 MET 113 - QG2 THR 110 poor 18 41 45 - 4.2-7.4 HB2 ASN 54 - QG2 THR 110 far 0 48 0 - 7.0-12.5 HB2 ASN 96 - QG2 THR 110 far 0 48 0 - 7.3-18.8 HB3 TYR 70 - QG2 VAL 53 far 0 99 0 - 8.1-11.1 HB3 MET 46 - QG2 THR 110 far 0 73 0 - 8.2-11.4 HB3 GLU 120 - QG2 VAL 53 far 0 100 0 - 8.3-13.3 HG3 MET 113 - QG2 VAL 53 far 0 65 0 - 8.3-11.2 HB2 ASP 137 - QG2 THR 110 far 0 42 0 - 8.5-11.4 HB3 TYR 70 - QG2 THR 110 far 0 71 0 - 9.5-11.5 HB2 ASN 96 - QG2 VAL 53 far 0 76 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 8245 from aliabs.peaks (2.40, 1.03, 20.95 ppm; 3.28 A): 2 out of 13 assignments used, quality = 0.99: HG2 MET 46 + QG2 VAL 53 OK 97 100 100 97 1.6-3.9 10707=37, 3.3/10699=37...(31) QE MET 46 + QG2 VAL 53 OK 79 89 90 99 1.6-5.1 10699=59, 10489/2.1=48...(32) QE MET 46 - QG2 THR 110 far 3 59 5 - 4.6-7.7 HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 5.1-8.1 HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 5.2-7.6 HG3 GLN 133 - QG2 THR 110 far 0 62 0 - 6.7-10.6 HG3 MET 59 - QG2 THR 110 far 0 72 0 - 7.1-13.8 HG3 GLN 25 - QG2 VAL 53 far 0 100 0 - 7.5-15.3 HG2 MET 59 - QG2 THR 110 far 0 71 0 - 7.7-12.7 HG2 GLN 133 - QG2 THR 110 far 0 60 0 - 7.8-11.9 HG2 MET 46 - QG2 THR 110 far 0 72 0 - 8.6-11.4 HB3 PRO 118 - QG2 VAL 53 far 0 97 0 - 9.3-13.0 HG3 MET 59 - QG2 VAL 53 far 0 100 0 - 9.9-14.9 Violated in 2 structures by 0.04 A. Peak 8246 from aliabs.peaks (1.25, 0.94, 22.18 ppm; 6.80 A): 2 out of 11 assignments used, quality = 0.79: HG13 ILE 58 + QG1 VAL 63 OK 56 56 100 100 3.9-6.4 ~8284=92, ~8284=90...(27) HG12 ILE 58 + QG1 VAL 63 OK 51 51 100 100 4.7-6.4 ~8284=92, ~8284=90...(25) HG2 LYS 61 - QG1 VAL 63 poor 11 58 40 48 6.2-10.2 9827/8272=38...(5) HG3 LYS 61 - QG1 VAL 63 poor 9 54 40 41 7.3-10.7 9827/8272=36, 6580/8341=5 HG12 ILE 58 - QG1 VAL 53 far 5 96 5 - 7.9-12.4 HB3 LEU 97 - QG1 VAL 63 lone 2 52 65 7 3.9-11.8 1550/11303=1...(3) HG12 ILE 101 - QG1 VAL 63 far 2 40 5 - 7.4-12.8 QG2 THR 99 - QG1 VAL 63 far 0 48 0 - 8.5-12.2 QG2 THR 102 - QG1 VAL 63 far 0 47 0 - 8.6-14.2 QG2 THR 102 - QG1 VAL 53 far 0 90 0 - 8.8-16.6 HG13 ILE 58 - QG1 VAL 53 far 0 99 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 8251 from aliabs.peaks (3.36, 0.89, 17.29 ppm; 3.53 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 57 + QG2 ILE 56 OK 99 100 100 99 1.3-2.5 4.2=61, 2.3/10621=46...(35) HD3 PRO 57 + QG2 ILE 56 OK 99 99 100 99 2.6-3.8 4.2=61, 2.3/10621=46...(33) HD2 PRO 57 - QG2 ILE 101 far 0 100 0 - 7.5-12.0 HD3 PRO 57 - QG2 ILE 101 far 0 99 0 - 7.8-12.4 HB3 PHE 38 - QG2 ILE 56 far 0 83 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 8253 from aliabs.peaks (3.36, 0.65, 10.93 ppm; 6.73 A): 3 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD1 ILE 56 OK 99 99 100 100 1.6-3.7 3.8/1479=97, 4.2/1481=79...(45) HD3 PRO 57 + QD1 ILE 56 OK 93 93 100 100 2.5-4.9 3.8/1479=97, 4.2/1481=79...(43) HB3 PHE 38 + QD1 ILE 56 OK 67 96 70 100 5.2-9.6 2.6/8261=100...(3) Violated in 0 structures by 0.00 A. Peak 8255 from aliabs.peaks (1.19, 3.37, 49.79 ppm; 6.80 A): 10 out of 16 assignments used, quality = 1.00: HG12 ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.8-6.0 ~10621=62, ~11009=59...(43) HG12 ILE 56 + HD2 PRO 57 OK 97 97 100 100 3.8-4.9 ~10621=62, ~11009=59...(45) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 3.2-5.8 ~10621=62, ~11009=59...(43) HG13 ILE 56 + HD2 PRO 57 OK 88 88 100 100 2.3-4.9 ~10621=62, ~11009=59...(44) QD1 LEU 26 + HD2 PRO 57 OK 88 92 100 96 4.2-8.2 2.1/10566=59, ~10566=32...(14) QD1 LEU 69 + HD2 PRO 57 OK 85 96 95 94 4.5-8.4 2.1/8464=66, ~8464=43...(15) QD1 LEU 69 + HD3 PRO 57 OK 78 99 80 98 5.2-8.8 ~8464=82, 2.1/8464=49...(15) QD1 LEU 26 + HD3 PRO 57 OK 45 97 50 94 5.7-9.5 ~10566=51, 2.1/10566=37...(13) QG2 THR 107 + HD3 PRO 57 OK 28 60 100 47 3.8-6.7 9247/8521=17...(8) QG2 THR 107 + HD2 PRO 57 OK 26 55 100 48 4.1-6.6 9247/8521=19...(9) HB3 LEU 108 - HD2 PRO 57 poor 19 96 55 35 6.6-10.6 2049/8464=25...(6) QG2 THR 18 - HD2 PRO 57 far 15 97 15 - 6.1-18.2 QG2 THR 92 - HD2 PRO 57 poor 12 58 20 - 6.6-10.5 QG2 THR 18 - HD3 PRO 57 far 10 100 10 - 7.0-19.0 HB3 LEU 108 - HD3 PRO 57 poor 8 99 25 32 7.5-11.2 2049/8464=19...(6) QG2 THR 92 - HD3 PRO 57 far 3 63 5 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 8256 from aliabs.peaks (0.88, 3.37, 49.79 ppm; 3.81 A): 3 out of 12 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 99 99 100 100 2.6-3.8 4.2=77, 10621/2.3=51...(35) QG2 ILE 56 + HD2 PRO 57 OK 95 95 100 100 1.3-2.5 4.2=77, 10621/2.3=51...(36) QD1 LEU 64 + HD2 PRO 57 OK 60 86 70 100 2.8-7.1 ~8267=42, ~11012=41...(44) QD1 LEU 64 - HD3 PRO 57 poor 18 92 20 - 4.2-7.0 QD1 LEU 97 - HD2 PRO 57 far 0 90 0 - 6.1-11.5 QD1 LEU 97 - HD3 PRO 57 far 0 96 0 - 6.6-12.6 QD1 ILE 101 - HD2 PRO 57 far 0 92 0 - 7.1-10.2 QD1 ILE 101 - HD3 PRO 57 far 0 97 0 - 7.1-10.8 QG2 ILE 101 - HD2 PRO 57 far 0 94 0 - 7.5-12.0 QG2 ILE 101 - HD3 PRO 57 far 0 98 0 - 7.8-12.4 HB3 LEU 42 - HD2 PRO 57 far 0 88 0 - 8.7-14.3 HB3 LEU 42 - HD3 PRO 57 far 0 93 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 8257 from aliabs.peaks (0.66, 3.37, 49.79 ppm; 4.29 A): 6 out of 10 assignments used, quality = 1.00: QD2 LEU 64 + HD3 PRO 57 OK 99 99 100 100 2.8-4.6 8267/2.3=83...(44) QD1 ILE 56 + HD3 PRO 57 OK 97 97 100 100 2.5-4.9 1479/3.8=52, 1481/4.2=48...(39) QD2 LEU 64 + HD2 PRO 57 OK 96 96 100 100 1.6-5.1 8267/2.3=83...(45) QD1 ILE 56 + HD2 PRO 57 OK 92 92 100 100 1.6-3.7 1479/3.8=52, 1481/4.2=48...(43) QD2 LEU 66 + HD2 PRO 57 OK 49 58 90 96 3.6-6.4 ~10423=43, 2.1/8521=35...(16) QD2 LEU 66 + HD3 PRO 57 OK 42 63 70 95 2.7-6.8 ~10423=43, 2.1/8521=31...(15) HB3 LEU 116 - HD3 PRO 57 far 0 95 0 - 7.6-11.2 HB3 LEU 116 - HD2 PRO 57 far 0 89 0 - 8.2-11.3 QD2 LEU 79 - HD3 PRO 57 far 0 76 0 - 9.5-11.5 QD2 LEU 79 - HD2 PRO 57 far 0 70 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8262 from aliabs.peaks (1.19, 1.66, 31.82 ppm; 4.78 A): 2 out of 13 assignments used, quality = 0.97: HB2 LEU 72 + HB VAL 71 OK 95 95 100 100 3.9-5.7 3.4/2091=75, ~10171=51...(41) QD1 LEU 69 + HB VAL 71 OK 37 94 50 79 5.4-8.1 9876/4.6=33...(14) QD1 LEU 69 - HB2 PRO 57 poor 20 100 20 - 4.9-10.0 QD1 LEU 26 - HB VAL 71 poor 12 88 30 44 4.6-8.9 8441/6672=17...(9) HB3 LEU 108 - HB2 PRO 57 far 10 99 10 - 4.4-10.8 QG2 THR 92 - HB2 PRO 57 far 7 65 10 - 5.5-10.9 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 6.4-8.3 QD1 LEU 26 - HB2 PRO 57 far 0 96 0 - 6.5-11.3 HG2 LYS 76 - HB VAL 71 far 0 77 0 - 7.4-8.6 QG2 THR 18 - HB2 PRO 57 far 0 100 0 - 7.5-19.0 HG12 ILE 56 - HB2 PRO 57 far 0 100 0 - 7.7-8.4 QG2 THR 92 - HB VAL 71 far 0 58 0 - 8.7-10.5 HB3 LEU 108 - HB VAL 71 far 0 93 0 - 9.2-13.3 Violated in 8 structures by 0.15 A. Peak 8263 from aliabs.peaks (0.88, 1.66, 31.82 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 56 + HB2 PRO 57 OK 98 99 100 100 4.0-4.6 10621/2.3=55...(33) QD1 LEU 64 + HB2 PRO 57 OK 75 93 80 100 3.9-6.2 2.1/10424=68, ~8267=48...(42) QG2 ILE 101 - HB2 PRO 57 far 15 97 15 - 4.6-10.4 QD1 LEU 97 - HB2 PRO 57 far 9 95 10 - 4.9-10.5 QD1 ILE 101 - HB2 PRO 57 lone 3 96 50 5 4.0-9.6 QD1 LEU 64 - HB VAL 71 far 0 85 0 - 7.5-9.8 QD1 LEU 97 - HB VAL 71 far 0 87 0 - 8.2-12.2 QG2 ILE 56 - HB VAL 71 far 0 92 0 - 9.5-13.1 QG2 ILE 136 - HB2 PRO 57 far 0 96 0 - 10.0-13.2 Violated in 3 structures by 0.04 A. Peak 8264 from aliabs.peaks (0.90, 2.19, 31.82 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: QG2 ILE 56 + HB3 PRO 57 OK 99 99 100 100 4.2-4.9 10621/2.3=70...(27) HB2 LEU 64 + HB3 PRO 57 OK 81 81 100 100 3.0-6.0 ~10424=90, ~10593=90...(44) HB3 LEU 42 + HB2 MET 46 OK 59 59 100 100 4.4-7.9 ~10620=66, ~10708=63...(12) QD1 ILE 101 - HB3 PRO 57 lone 13 100 75 17 5.1-9.5 9181/1053=7, 9181/1053=4...(5) QG2 ILE 136 - HB2 MET 46 far 10 99 10 - 6.4-12.0 QG2 ILE 101 - HB3 PRO 57 lone 8 99 60 14 4.5-10.7 9186/1053=4, 9186/1053=2...(6) QD1 LEU 97 - HB3 PRO 57 lone 5 100 40 13 3.9-11.9 9128/1053=5, 1842/8265=3 QD2 LEU 29 - HB3 PRO 57 far 0 68 0 - 8.9-14.0 QG2 ILE 56 - HB2 MET 46 far 0 98 0 - 9.4-12.8 QG2 ILE 136 - HB3 PRO 57 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 8265 from aliabs.peaks (0.64, 2.19, 31.82 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 64 + HB3 PRO 57 OK 96 96 100 100 2.3-4.6 10593/1.8=94...(41) QD1 ILE 56 + HB3 PRO 57 OK 79 99 80 100 4.8-6.9 10592/2.3=43, ~10621=41...(34) QD2 LEU 79 - HB2 MET 46 far 0 99 0 - 6.9-10.0 QD1 ILE 56 - HB2 MET 46 far 0 98 0 - 7.8-11.2 QD2 LEU 64 - HB2 MET 46 far 0 95 0 - 8.9-11.1 QD2 LEU 79 - HB3 PRO 57 far 0 100 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8266 from aliabs.peaks (1.05, 2.19, 31.82 ppm; 6.80 A): 7 out of 12 assignments used, quality = 1.00: QD2 LEU 116 + HB2 MET 46 OK 93 93 100 99 3.9-6.9 10232/1084=43...(22) HB2 LEU 116 + HB2 MET 46 OK 92 98 95 99 4.5-8.7 ~10497=33, ~10232=32...(24) QG2 VAL 53 + HB2 MET 46 OK 84 84 100 100 2.4-5.2 10713/4.0=85...(22) HG3 LYS 114 + HB2 MET 46 OK 74 98 100 75 4.9-8.2 10203/10704=41...(8) QG2 THR 110 + HB3 PRO 57 OK 60 100 100 60 5.0-7.8 9278/10704=32...(3) QD2 LEU 69 + HB3 PRO 57 OK 49 65 90 82 3.3-9.0 8464/3.0=47...(11) QG2 VAL 53 + HB3 PRO 57 OK 36 85 50 85 6.2-10.2 9808/10589=52, ~11612=32...(6) HG3 LYS 114 - HB3 PRO 57 far 15 99 15 - 5.9-11.5 QG2 THR 110 - HB2 MET 46 poor 14 99 25 57 7.2-10.2 9278/10704=46...(4) QD2 LEU 116 - HB3 PRO 57 far 14 95 15 - 6.7-11.5 QD2 LEU 69 - HB2 MET 46 far 6 64 10 - 7.2-12.7 HB2 LEU 116 - HB3 PRO 57 far 0 99 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 8267 from aliabs.peaks (0.66, 1.80, 27.60 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 64 + HG2 PRO 57 OK 100 100 100 100 1.6-3.2 11012/1.8=90...(35) QD1 ILE 56 + HG2 PRO 57 OK 94 99 95 100 3.7-5.9 3.1/10621=52...(29) HB3 LEU 116 - HG2 PRO 57 far 0 89 0 - 6.7-11.7 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 8.7-11.4 QD1 ILE 83 - HG2 PRO 57 far 0 68 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8270 from aliabs.peaks (0.93, 4.43, 57.91 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + HA ILE 58 OK 100 100 100 100 3.5-4.8 9877=99, 1798/10955=68...(22) QG2 VAL 63 + HA ILE 58 OK 73 73 100 100 2.8-4.5 2.1/9877=76...(22) HB2 LEU 64 + HA ILE 58 OK 59 96 90 68 3.1-6.8 3.8/11448=49...(6) HB2 LEU 108 - HA ILE 58 far 0 100 0 - 6.4-12.9 QD2 LEU 29 - HA ILE 58 far 0 99 0 - 7.6-11.8 QG1 VAL 53 - HA ILE 58 far 0 99 0 - 8.7-12.1 QG2 ILE 91 - HA ILE 58 far 0 92 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 8271 from aliabs.peaks (1.34, 1.73, 38.88 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 60 - HB ILE 58 far 0 100 0 - 6.2-7.1 Violated in 20 structures by 2.05 A. Peak 8272 from aliabs.peaks (0.91, 0.57, 16.74 ppm; 3.48 A): 1 out of 9 assignments used, quality = 0.76: QG1 VAL 63 + QG2 ILE 58 OK 76 81 95 100 3.7-5.0 3.2/8281=47...(37) QG2 ILE 56 - QG2 ILE 58 poor 19 81 30 77 3.8-5.9 10135/3.1=37...(12) QD1 ILE 101 - QG2 ILE 58 far 13 89 15 - 4.1-7.9 QG2 ILE 101 - QG2 ILE 58 far 13 85 15 - 4.1-7.8 QD1 LEU 97 - QG2 ILE 58 far 5 90 5 - 3.7-9.1 HB2 LEU 64 - QG2 ILE 58 far 0 99 0 - 5.0-7.3 HB2 LEU 108 - QG2 ILE 58 far 0 87 0 - 7.3-12.5 QD2 LEU 29 - QG2 ILE 58 far 0 95 0 - 7.4-11.1 QG1 VAL 53 - QG2 ILE 58 far 0 68 0 - 8.8-12.1 Violated in 20 structures by 0.72 A. Peak 8273 from aliabs.peaks (1.93, 0.57, 16.74 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.86: HB2 LYS 61 + QG2 ILE 58 OK 76 76 100 100 3.7-5.1 3.0/8279=72, 3.8/8295=56...(24) HB2 MET 59 + QG2 ILE 58 OK 44 78 60 94 4.2-5.8 3.0/8293=59, 3.9/1568=54...(8) HB3 PRO 98 - QG2 ILE 58 far 9 89 10 - 4.5-8.2 HG2 PRO 12 - QG2 ILE 58 lone 4 93 35 13 2.9-9.9 11136/10416=6...(4) HG3 PRO 12 - QG2 ILE 58 lone 2 97 25 10 2.5-11.2 11136/10416=5, 8323/8318=2 HB3 LEU 69 - QG2 ILE 58 far 0 60 0 - 9.7-13.0 Violated in 15 structures by 0.21 A. Peak 8275 from aliabs.peaks (2.07, 0.57, 16.74 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 62 + QG2 ILE 58 OK 90 100 100 91 4.0-5.3 4.0/8294=60, 1.8/8273=33...(12) HB3 LYS 61 + QG2 ILE 58 OK 87 87 100 100 3.6-5.1 3.0/8279=80, 3.8/8295=64...(25) HG2 PRO 98 - QG2 ILE 58 poor 16 81 20 - 5.2-7.6 HG3 PRO 98 - QG2 ILE 58 poor 15 98 30 53 4.8-7.2 8327/10416=25...(5) HB2 LEU 26 - QG2 ILE 58 far 0 92 0 - 7.6-13.2 Violated in 2 structures by 0.01 A. Peak 8279 from aliabs.peaks (3.61, 0.57, 16.74 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 61 + QG2 ILE 58 OK 98 99 100 99 1.8-3.4 8330=69, 3.0/8295=53...(19) HD3 PRO 12 - QG2 ILE 58 far 6 63 10 - 4.1-12.0 Violated in 1 structures by 0.00 A. Peak 8280 from aliabs.peaks (3.75, 0.57, 16.74 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.96: HA2 GLY 15 + QG2 ILE 58 OK 85 99 100 86 2.6-5.0 8285/3.1=25, 8025/3.2=19...(17) HA3 GLY 15 + QG2 ILE 58 OK 72 100 85 85 2.3-5.9 8285/3.1=22, ~8285=18...(15) HA LEU 108 - QG2 ILE 58 far 0 93 0 - 7.2-11.1 QA GLY 2 - QG2 ILE 58 far 0 100 0 - 8.6-26.4 Violated in 5 structures by 0.06 A. Peak 8281 from aliabs.peaks (4.01, 0.57, 16.74 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.97: HA VAL 63 + QG2 ILE 58 OK 97 97 100 100 2.4-3.8 8284/3.1=59, 3.2/8272=58...(36) HB THR 107 - QG2 ILE 58 far 0 89 0 - 6.1-9.7 HB3 SER 100 - QG2 ILE 58 far 0 100 0 - 7.1-13.1 HB2 SER 103 - QG2 ILE 58 far 0 100 0 - 7.5-14.6 Violated in 2 structures by 0.01 A. Peak 8282 from aliabs.peaks (4.06, 1.73, 38.88 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB THR 107 - HB ILE 58 far 6 60 10 - 5.0-11.3 HA GLN 25 - HB ILE 58 far 5 100 5 - 7.9-15.0 HA LYS 24 - HB ILE 58 far 0 100 0 - 9.3-18.5 Violated in 19 structures by 2.07 A. Peak 8284 from aliabs.peaks (4.03, 0.54, 10.83 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.99: HA VAL 63 + QD1 ILE 58 OK 99 99 100 100 1.7-2.9 8348=51, 3.2/8351=44...(25) HA GLN 25 - QD1 ILE 58 far 0 60 0 - 5.4-10.1 HA LYS 24 - QD1 ILE 58 far 0 73 0 - 5.4-13.2 HB THR 107 - QD1 ILE 58 far 0 100 0 - 6.7-10.6 HB2 SER 103 - QD1 ILE 58 far 0 90 0 - 9.6-16.0 HB3 SER 100 - QD1 ILE 58 far 0 90 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 8285 from aliabs.peaks (3.74, 0.54, 10.83 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.99: HA2 GLY 15 + QD1 ILE 58 OK 97 100 100 97 1.9-5.2 8280/3.1=36, 8026=31...(17) HA3 GLY 15 + QD1 ILE 58 OK 83 97 90 96 2.4-6.0 8280/3.1=31, 1.8/8026=27...(16) HA LEU 108 - QD1 ILE 58 far 0 100 0 - 6.5-11.1 HA THR 107 - QD1 ILE 58 far 0 63 0 - 7.6-11.9 QA GLY 2 - QD1 ILE 58 far 0 98 0 - 9.8-28.1 Violated in 2 structures by 0.05 A. Peak 8286 from aliabs.peaks (3.61, 0.54, 10.83 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 61 + QD1 ILE 58 OK 100 100 100 100 4.1-5.7 8279/3.1=98...(17) HD2 PRO 12 - QD1 ILE 58 poor 14 71 20 - 3.3-12.3 Violated in 3 structures by 0.02 A. Peak 8287 from aliabs.peaks (2.87, 0.54, 10.83 ppm; 5.60 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASP 32 - QD1 ILE 58 far 0 87 0 - 9.8-16.2 Violated in 20 structures by 8.37 A. Peak 8289 from aliabs.peaks (2.71, 0.54, 10.83 ppm; 5.57 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASP 13 - QD1 ILE 58 poor 9 97 40 23 5.9-10.5 9365/3.1=14, 9365=9 HB2 ASP 32 - QD1 ILE 58 far 0 87 0 - 8.7-17.3 HB3 TYR 115 - QD1 ILE 58 far 0 81 0 - 9.1-11.3 Violated in 20 structures by 1.94 A. Peak 8292 from aliabs.peaks (0.93, 0.54, 10.83 ppm; 3.21 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 100 100 100 100 2.1-3.8 8350=56, 2.1/8351=53...(26) QG2 VAL 63 + QD1 ILE 58 OK 73 73 100 99 1.9-3.6 8351=51, 3.2/8284=46...(29) HB2 LEU 64 - QD1 ILE 58 far 5 96 5 - 3.6-7.3 QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 6.5-10.4 QG1 VAL 53 - QD1 ILE 58 far 0 99 0 - 6.6-10.3 HB2 LEU 108 - QD1 ILE 58 far 0 100 0 - 7.2-12.4 QG2 ILE 91 - QD1 ILE 58 far 0 92 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 8293 from aliabs.peaks (4.57, 0.57, 16.74 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA MET 59 + QG2 ILE 58 OK 100 100 100 100 3.4-4.4 3.0/1568=68, 8302=53...(18) HA LEU 97 - QG2 ILE 58 far 5 99 5 - 5.2-8.1 HA PRO 98 - QG2 ILE 58 far 0 81 0 - 5.7-8.8 HA HIS 10 - QG2 ILE 58 far 0 90 0 - 6.1-14.2 HA GLU 28 - QG2 ILE 58 far 0 83 0 - 8.6-14.0 Violated in 18 structures by 0.30 A. Peak 8299 from aliabs.peaks (0.86, 1.91, 35.50 ppm; 6.80 A): 5 out of 5 assignments used, quality = 1.00: QD1 LEU 64 + HB2 MET 59 OK 100 100 100 100 2.1-5.6 ~10988=68, ~8374=59...(31) QD2 LEU 97 + HB2 MET 59 OK 93 93 100 100 1.3-6.2 11586/4.8=87...(34) QG2 ILE 101 + HB2 MET 59 OK 65 65 100 100 1.9-6.6 ~9181=43, ~9181=42...(42) QD1 ILE 101 + HB2 MET 59 OK 60 60 100 100 1.7-6.8 10177/4.8=45, ~10140=43...(47) QG2 ILE 56 + HB2 MET 59 OK 23 71 100 32 4.9-7.4 8300/1.8=11...(8) Violated in 0 structures by 0.00 A. Peak 8300 from aliabs.peaks (0.85, 1.78, 35.50 ppm; 5.31 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 97 + HB3 MET 59 OK 100 100 100 100 1.8-6.7 11586/4.8=76, ~10109=39...(30) QD1 LEU 64 + HB3 MET 59 OK 93 93 100 100 1.5-5.1 3.2/10988=46...(24) QD1 LEU 95 + HB3 MET 59 OK 30 73 70 58 2.0-8.5 9072/1.8=17, 3193/1610=8...(15) Violated in 0 structures by 0.00 A. Peak 8301 from aliabs.peaks (0.87, 4.57, 54.70 ppm; 4.37 A): 5 out of 6 assignments used, quality = 1.00: QG2 ILE 101 + HA MET 59 OK 85 87 100 98 1.8-5.4 10140=46, 3.1/9172=30...(36) QD1 ILE 101 + HA MET 59 OK 82 83 100 99 1.6-5.6 3.1/10140=38, 9172=30...(40) QD1 LEU 64 + HA MET 59 OK 80 99 85 95 3.6-6.2 10627/3.0=32, ~10988=23...(23) QD2 LEU 97 + HA MET 59 OK 53 76 75 94 3.4-6.6 11586/10411=28...(25) QD1 LEU 97 + HA MET 59 OK 24 81 30 98 1.8-7.4 9129/4.6=38...(28) QG2 ILE 56 - HA MET 59 far 9 90 10 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 8302 from aliabs.peaks (0.58, 4.57, 54.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 58 + HA MET 59 OK 97 97 100 100 3.4-4.4 8293=96, 1568/3.0=84...(18) QD1 LEU 66 - HA MET 59 far 0 76 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 8304 from aliabs.peaks (0.86, 2.35, 32.00 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 97 + HB2 PRO 98 OK 93 98 95 100 3.5-6.1 9123/3.0=78, 9133/3.0=55...(47) QD1 LEU 64 - HB2 PRO 98 far 0 99 0 - 6.2-10.6 Violated in 7 structures by 0.22 A. Peak 8305 from aliabs.peaks (1.24, 2.35, 32.00 ppm; 4.66 A): 2 out of 9 assignments used, quality = 0.99: HG12 ILE 101 + HB2 PRO 98 OK 97 97 100 100 1.4-5.2 1.8/9141=75, ~9175=55...(46) QG2 THR 99 + HB2 PRO 98 OK 68 68 100 100 2.7-5.7 4.0/3265=64, ~9159=56...(17) HG2 LYS 61 - HB2 PRO 98 far 14 95 15 - 5.7-10.8 HB3 LEU 97 - HB2 PRO 98 far 8 78 10 - 4.8-7.1 QG2 THR 107 - HB2 PRO 98 far 7 68 10 - 5.6-10.6 QG2 THR 102 - HB2 PRO 98 lone 2 65 35 10 5.1-10.6 9191/8304=3, 9191/8304=3...(4) HG3 LYS 61 - HB2 PRO 98 far 0 83 0 - 6.9-10.7 HG12 ILE 58 - HB2 PRO 98 far 0 100 0 - 9.2-13.9 HG13 ILE 58 - HB2 PRO 98 far 0 100 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8309 from aliabs.peaks (4.56, 3.96, 53.08 ppm; 5.00 A): 3 out of 4 assignments used, quality = 1.00: HA MET 59 + HA ALA 60 OK 100 100 100 100 4.4-4.5 4.9=100 HA PRO 98 + HA ALA 60 OK 45 92 50 99 2.1-8.7 ~10529=57, ~10394=53...(15) HA LEU 97 + HA ALA 60 OK 31 100 40 78 4.7-8.6 8311/2.1=27, ~8325=21...(10) HA HIS 10 - HA ALA 60 far 4 78 5 - 5.9-20.8 Violated in 0 structures by 0.00 A. Peak 8310 from aliabs.peaks (1.59, 3.96, 53.08 ppm; 5.23 A): 3 out of 3 assignments used, quality = 0.99: HD2 LYS 61 + HA ALA 60 OK 88 99 90 99 2.3-6.9 5.2/8333=54, 6.2/1644=49...(16) HD3 LYS 61 + HA ALA 60 OK 79 99 80 99 2.6-7.2 5.2/8333=54, 6.2/1644=49...(16) HB2 LEU 97 + HA ALA 60 OK 49 90 55 99 3.7-9.6 ~11586=67, ~11006=65...(18) Violated in 4 structures by 0.11 A. Peak 8311 from aliabs.peaks (4.54, 1.34, 16.46 ppm; 4.06 A): 3 out of 6 assignments used, quality = 1.00: HA PRO 98 + QB ALA 60 OK 99 100 100 99 1.4-5.2 2.3/10529=58...(22) HA MET 59 + QB ALA 60 OK 79 81 100 98 3.8-4.0 8293/10416=48...(19) HA LEU 97 + QB ALA 60 OK 75 90 85 98 2.0-5.8 4.1/11586=57...(21) HA ASP 13 - QB ALA 60 poor 13 85 40 40 2.8-10.1 9772/10527=21...(6) HA HIS 14 - QB ALA 60 far 3 63 5 - 5.5-12.9 HA GLU 28 - QB ALA 60 far 0 100 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 8313 from aliabs.peaks (3.42, 1.34, 16.46 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QB ALA 60 OK 99 99 100 100 1.7-4.1 9145=94, 9175/10177=51...(18) Violated in 1 structures by 0.01 A. Peak 8316 from aliabs.peaks (1.22, 3.96, 53.08 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.61: HG12 ILE 101 + HA ALA 60 OK 61 96 65 98 3.3-7.8 ~10177=65, 2.1/8317=38...(13) QG2 THR 107 - HA ALA 60 far 0 100 0 - 6.2-8.8 HG13 ILE 58 - HA ALA 60 far 0 65 0 - 6.9-9.0 HG12 ILE 58 - HA ALA 60 far 0 81 0 - 7.8-9.4 HB3 LEU 108 - HA ALA 60 far 0 65 0 - 9.2-14.3 Violated in 14 structures by 1.14 A. Peak 8317 from aliabs.peaks (0.89, 3.96, 53.08 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.90: QG2 ILE 101 + HA ALA 60 OK 73 100 75 97 2.7-6.3 3.2/8316=51, 8319/2.1=47...(18) QD1 ILE 101 + HA ALA 60 OK 64 99 65 99 3.0-6.1 10177/2.1=92...(16) QD1 LEU 97 - HA ALA 60 far 5 99 5 - 4.5-8.9 QD1 LEU 64 - HA ALA 60 far 0 85 0 - 6.9-9.8 QG2 ILE 56 - HA ALA 60 far 0 100 0 - 8.2-10.7 Violated in 5 structures by 0.07 A. Peak 8318 from aliabs.peaks (0.58, 3.96, 53.08 ppm; 6.05 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 58 + HA ALA 60 OK 99 99 100 100 3.5-5.2 10416/2.1=99...(17) Violated in 0 structures by 0.00 A. Peak 8319 from aliabs.peaks (0.89, 1.34, 16.46 ppm; 2.79 A): 2 out of 5 assignments used, quality = 0.89: QD1 ILE 101 + QB ALA 60 OK 68 99 70 97 1.7-5.2 10177=71, 9175/9145=25...(27) QG2 ILE 101 + QB ALA 60 OK 67 100 75 90 1.6-5.4 10133=32, 3.1/10177=30...(27) QD1 LEU 97 - QB ALA 60 far 10 99 10 - 3.9-6.4 QD1 LEU 64 - QB ALA 60 far 0 85 0 - 5.2-8.2 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.0-8.7 Violated in 14 structures by 0.35 A. Peak 8320 from aliabs.peaks (0.59, 1.34, 16.46 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.85: QG2 ILE 58 + QB ALA 60 OK 85 85 100 100 4.3-5.1 10416=77, 8295/6563=65...(18) QD1 LEU 66 - QB ALA 60 far 0 93 0 - 8.9-10.8 Violated in 5 structures by 0.03 A. Peak 8323 from aliabs.peaks (1.95, 3.96, 53.08 ppm; 4.81 A): 2 out of 5 assignments used, quality = 0.99: HB2 LYS 61 + HA ALA 60 OK 96 97 100 100 3.9-5.6 3.8/1644=74, 3.0/8333=71...(15) HB3 PRO 98 + HA ALA 60 OK 75 100 75 100 2.2-7.4 ~10529=59, ~10394=55...(22) HG2 PRO 12 - HA ALA 60 poor 20 100 40 48 3.1-14.5 11136/2.1=11...(12) HB3 MET 11 - HA ALA 60 poor 17 87 20 - 5.1-15.8 HG3 PRO 12 - HA ALA 60 poor 13 76 45 38 2.9-16.0 2.3/8310=10, ~11136=8...(9) Violated in 3 structures by 0.06 A. Peak 8324 from aliabs.peaks (2.05, 3.96, 53.08 ppm; 5.18 A): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 98 + HA ALA 60 OK 100 100 100 100 3.4-5.7 ~9145=70, ~8313=68...(23) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 3.2-5.5 ~9145=70, ~8313=68...(26) HB3 GLN 62 + HA ALA 60 OK 25 96 35 74 5.2-7.5 8346/8318=29, ~9852=25...(8) Violated in 0 structures by 0.00 A. Peak 8325 from aliabs.peaks (1.61, 1.34, 16.46 ppm; 4.21 A): 3 out of 6 assignments used, quality = 0.98: HB2 LEU 97 + QB ALA 60 OK 80 100 80 99 2.6-6.7 3.1/11586=77...(22) HD2 LYS 61 + QB ALA 60 OK 71 97 80 91 2.9-6.0 5.2/10527=36...(15) HD3 LYS 61 + QB ALA 60 OK 70 97 80 90 2.8-5.9 5.2/10527=36...(15) HD2 LYS 24 - QB ALA 60 far 4 78 5 - 4.9-15.9 HB3 LEU 64 - QB ALA 60 far 4 78 5 - 5.6-7.0 HG LEU 108 - QB ALA 60 far 0 100 0 - 7.6-10.7 Violated in 2 structures by 0.04 A. Peak 8326 from aliabs.peaks (1.93, 1.34, 16.46 ppm; 3.65 A): 3 out of 8 assignments used, quality = 0.98: HB3 PRO 98 + QB ALA 60 OK 88 90 100 97 1.7-4.2 3.0/8313=50...(16) HB2 MET 59 + QB ALA 60 OK 69 76 100 91 3.2-4.9 4.8=43, 3.0/8328=34...(16) HB2 LYS 61 + QB ALA 60 OK 60 78 80 96 3.6-5.4 3.8/6563=48...(15) HG3 PRO 12 - QB ALA 60 poor 15 96 50 30 3.1-12.8 1.8/11136=6, 2.3/8312=6...(8) HB3 MET 11 - QB ALA 60 poor 12 60 20 - 3.7-13.1 HG2 PRO 12 - QB ALA 60 poor 10 95 30 33 1.7-11.7 1.8/11136=7, 11136=6...(10) QE MET 68 - QB ALA 60 far 0 83 0 - 9.7-13.3 HB2 ARG 89 - QB ALA 60 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 8327 from aliabs.peaks (2.03, 1.34, 16.46 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.91: HG2 PRO 98 + QB ALA 60 OK 82 85 100 97 1.6-4.5 2.3/9145=52...(20) QE MET 59 + QB ALA 60 OK 47 87 65 83 4.0-6.1 3.4/8328=27, 1607/4.8=22...(14) HB VAL 63 - QB ALA 60 far 0 78 0 - 8.0-8.6 Violated in 7 structures by 0.12 A. Peak 8328 from aliabs.peaks (2.38, 1.34, 16.46 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.61: HG2 MET 59 + QB ALA 60 OK 46 85 60 90 3.3-5.8 10413=35, 1.8/10413=28...(13) HG3 MET 59 + QB ALA 60 OK 28 78 40 88 2.3-5.9 1.8/10413=37...(12) HG3 MET 11 - QB ALA 60 poor 20 99 20 - 3.7-14.3 HG2 GLN 25 - QB ALA 60 far 0 99 0 - 8.5-13.2 HG3 GLN 25 - QB ALA 60 far 0 78 0 - 8.6-13.7 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.5-11.5 Violated in 17 structures by 0.70 A. Peak 8330 from aliabs.peaks (0.57, 3.60, 57.58 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 1.8-3.4 8279=100, 8295/3.0=58...(19) QD1 ILE 58 + HA LYS 61 OK 23 68 35 94 4.1-5.7 3.1/8279=58, ~8295=19...(17) Violated in 0 structures by 0.00 A. Peak 8331 from aliabs.peaks (0.59, 1.96, 30.20 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: QG2 ILE 58 + HB2 LYS 61 OK 73 73 100 100 3.7-5.1 8332/1.8=68, ~8286=65...(25) Violated in 0 structures by 0.00 A. Peak 8332 from aliabs.peaks (0.55, 2.08, 30.20 ppm; 5.82 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 58 + HB3 LYS 61 OK 92 97 95 100 5.6-7.4 8286/3.0=74, ~8279=66...(23) QG2 ILE 58 + HB3 LYS 61 OK 90 90 100 100 3.6-5.1 8322/3.8=90, 8279/3.0=85...(24) Violated in 0 structures by 0.00 A. Peak 8334 from aliabs.peaks (3.95, 1.25, 25.30 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.99: HA ALA 60 + HG2 LYS 61 OK 93 97 100 95 2.9-5.7 8333/3.8=48, 1644/4.9=47...(16) HA ALA 60 + HG3 LYS 61 OK 84 93 95 95 4.2-5.9 8333/3.8=48, 1644/4.9=47...(15) Violated in 13 structures by 0.19 A. Peak 8335 from aliabs.peaks (0.60, 2.92, 41.80 ppm; 5.46 A): 2 out of 2 assignments used, quality = 0.80: QG2 ILE 58 + HE3 LYS 61 OK 55 58 100 95 4.7-6.9 8331/4.8=53, 8332/4.8=37...(11) QG2 ILE 58 + HE2 LYS 61 OK 54 60 95 95 4.5-7.4 8331/4.8=53, 8332/4.8=37...(11) Violated in 7 structures by 0.08 A. Peak 8336 from aliabs.peaks (0.71, 2.92, 41.80 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from aliabs.peaks (0.90, 2.26, 33.54 ppm; 4.43 A): 3 out of 16 assignments used, quality = 0.80: QG2 ILE 136 + HB3 MET 113 OK 58 60 100 96 2.7-5.7 11044/4.2=57, ~10332=21...(19) QD1 ILE 101 + HG3 GLN 62 OK 39 100 50 79 4.6-9.8 10131=45, 10131/1.8=32...(12) QD1 ILE 101 + HG2 GLN 62 OK 23 100 30 77 4.6-8.7 10131/1.8=40, 10131=36...(11) QD1 LEU 97 - HG3 GLN 62 poor 19 100 50 38 4.8-8.6 11585/9852=24...(7) QG2 ILE 101 - HG3 GLN 62 far 15 99 15 - 4.6-10.3 QG2 VAL 80 - HB3 MET 113 poor 14 59 35 68 5.0-8.4 9596/9576=31...(8) QD1 LEU 97 - HG2 GLN 62 far 10 100 10 - 4.9-8.4 QG2 ILE 56 - HG3 GLN 62 far 10 98 10 - 5.5-9.0 QG2 ILE 56 - HG2 GLN 62 far 10 98 10 - 5.6-9.1 QG2 ILE 101 - HG2 GLN 62 far 5 99 5 - 4.3-9.2 HB2 LEU 64 - HG2 GLN 62 far 4 83 5 - 5.7-10.1 HB2 LEU 64 - HG3 GLN 62 far 0 83 0 - 6.0-9.8 QD2 LEU 29 - HG2 GLN 62 far 0 71 0 - 6.2-13.2 QD2 LEU 29 - HG3 GLN 62 far 0 71 0 - 6.7-11.9 QD1 LEU 97 - HB3 MET 113 far 0 61 0 - 9.8-16.3 QG2 ILE 56 - HB3 MET 113 far 0 58 0 - 9.9-12.7 Violated in 6 structures by 0.10 A. Peak 8345 from aliabs.peaks (0.61, 2.26, 33.54 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.73: QD1 LEU 132 + HB3 MET 113 OK 54 54 100 100 1.7-5.4 ~10301=97, ~9325=87...(27) QD2 LEU 79 + HB3 MET 113 OK 41 41 100 100 1.7-5.5 9319/3.0=80, ~8543=65...(22) QD1 LEU 66 - HG2 GLN 62 far 5 94 5 - 7.8-12.5 QD1 LEU 66 - HB3 MET 113 lone 1 54 65 4 7.0-8.9 9856/10697=1 QD1 LEU 66 - HG3 GLN 62 far 0 95 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 8348 from aliabs.peaks (0.56, 4.02, 62.82 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 58 + HA VAL 63 OK 94 95 100 100 2.4-3.8 8281=63, 3.1/8284=51...(34) QD1 ILE 58 + HA VAL 63 OK 93 93 100 100 1.7-2.9 8284=90, 3.1/8281=42...(24) QG2 ILE 58 - HB3 SER 100 far 0 83 0 - 7.1-13.1 QG2 ILE 58 - HB2 SER 103 far 0 59 0 - 7.5-14.6 QD1 ILE 58 - HB2 SER 103 far 0 58 0 - 9.6-16.0 QD1 ILE 58 - HB3 SER 100 far 0 82 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 8349 from aliabs.peaks (0.56, 2.00, 31.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HB VAL 63 OK 98 98 100 100 3.4-5.1 8272/2.1=81, 8281/3.0=63...(34) QD1 ILE 58 + HB VAL 63 OK 87 87 100 100 1.8-4.3 8284/3.0=58, 8351/2.1=56...(24) Violated in 0 structures by 0.00 A. Peak 8350 from aliabs.peaks (0.55, 0.93, 21.61 ppm; 3.03 A): 2 out of 6 assignments used, quality = 0.99: QD1 ILE 58 + QG1 VAL 63 OK 97 99 100 99 2.1-3.8 8292=52, 8351/2.1=46...(23) QG2 ILE 58 + QG1 VAL 63 OK 72 85 85 99 3.7-5.0 8272=47, 3.2/9877=33...(37) QD1 LEU 42 - QG1 VAL 53 far 3 58 5 - 4.5-7.0 QD1 ILE 58 - QG1 VAL 53 far 0 55 0 - 6.6-10.3 QD1 LEU 42 - QG1 VAL 63 far 0 100 0 - 7.5-13.1 QG2 ILE 58 - QG1 VAL 53 far 0 43 0 - 8.8-12.1 Violated in 8 structures by 0.08 A. Peak 8351 from aliabs.peaks (0.54, 0.95, 20.53 ppm; 3.22 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 58 + QG2 VAL 63 OK 99 100 100 99 1.9-3.6 8284/1803=47...(29) QG2 ILE 58 + QG2 VAL 63 OK 20 68 30 100 2.1-5.4 8272/2.1=33, 8281/3.2=22...(40) QD1 LEU 42 - QG2 VAL 63 far 0 100 0 - 8.5-11.9 Violated in 8 structures by 0.06 A. Peak 8352 from aliabs.peaks (1.65, 0.95, 20.53 ppm; 3.68 A): 1 out of 10 assignments used, quality = 0.67: HB3 LEU 64 + QG2 VAL 63 OK 67 76 90 98 4.1-6.1 3.0/8353=59...(21) HB2 LEU 95 - QG2 VAL 63 poor 19 93 20 - 4.4-12.2 HB2 PRO 57 - QG2 VAL 63 poor 15 99 25 62 3.9-7.9 2.3/8362=18...(13) HB3 LEU 26 - QG2 VAL 63 far 15 100 15 - 2.0-8.5 HD2 LYS 24 - QG2 VAL 63 far 4 76 5 - 4.7-11.5 HB2 MET 68 - QG2 VAL 63 far 0 83 0 - 6.0-10.3 HD3 LYS 93 - QG2 VAL 63 far 0 95 0 - 8.1-13.8 HB2 LYS 114 - QG2 VAL 63 far 0 100 0 - 8.2-14.2 HG3 LYS 34 - QG2 VAL 63 far 0 76 0 - 9.3-14.3 HB VAL 71 - QG2 VAL 63 far 0 93 0 - 10.0-13.8 Violated in 20 structures by 1.16 A. Peak 8353 from aliabs.peaks (1.15, 0.95, 20.53 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.76: HG LEU 64 + QG2 VAL 63 OK 76 100 80 95 2.8-6.8 3.0/8352=41...(16) QD1 LEU 69 - QG2 VAL 63 far 3 63 5 - 4.5-9.9 QG2 THR 92 - QG2 VAL 63 far 0 99 0 - 6.5-9.7 QB ALA 105 - QG2 VAL 63 far 0 85 0 - 9.7-13.0 Violated in 19 structures by 1.30 A. Peak 8354 from aliabs.peaks (1.27, 4.02, 62.82 ppm; 4.08 A): 4 out of 19 assignments used, quality = 1.00: QG2 THR 99 + HB3 SER 100 OK 92 92 100 100 3.0-3.9 10118=100, 10119/1.8=78...(6) HG13 ILE 58 + HA VAL 63 OK 76 76 100 100 4.1-5.3 2.1/8284=88, 3.2/8281=60...(22) HG12 ILE 58 + HA VAL 63 OK 60 60 100 100 3.8-4.9 2.1/8284=88, 3.2/8281=60...(21) QG2 THR 102 + HB2 SER 103 OK 52 68 95 81 3.3-6.3 10187/3.0=54, ~10186=26...(7) HB3 LEU 97 - HA VAL 63 poor 20 99 20 - 4.2-12.0 QB ALA 104 - HB2 SER 103 poor 20 41 75 64 5.2-5.8 9205/3.0=29, 2.1/3403=22...(9) QB ALA 104 - HB3 SER 100 far 6 59 10 - 4.9-7.4 HG2 LYS 61 - HB3 SER 100 far 4 80 5 - 5.0-14.3 HG3 LYS 61 - HB3 SER 100 far 0 89 0 - 6.1-14.6 HB3 LEU 97 - HB3 SER 100 far 0 90 0 - 6.2-11.8 QG2 THR 102 - HB3 SER 100 far 0 92 0 - 6.6-9.1 HG2 LYS 61 - HA VAL 63 far 0 92 0 - 7.0-10.1 QB ALA 104 - HA VAL 63 far 0 71 0 - 7.1-10.4 QG2 THR 102 - HA VAL 63 far 0 100 0 - 7.3-14.3 QG2 THR 99 - HB2 SER 103 far 0 68 0 - 8.2-12.7 HG3 LYS 61 - HA VAL 63 far 0 99 0 - 8.6-10.2 HB3 LEU 97 - HB2 SER 103 far 0 66 0 - 8.9-12.6 QG2 THR 99 - HA VAL 63 far 0 100 0 - 9.5-13.0 HG12 ILE 58 - HB2 SER 103 far 0 34 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 8355 from aliabs.peaks (1.86, 4.02, 62.82 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HB3 GLU 28 - HA VAL 63 poor 15 99 25 61 5.1-13.9 ~9868=34, 9776=16...(7) HB2 ARG 144 - HB2 SER 103 far 0 64 0 - 6.9-21.2 HB2 LYS 93 - HB3 SER 100 far 0 69 0 - 7.1-14.8 HB3 LYS 93 - HB3 SER 100 far 0 55 0 - 7.4-14.7 HB3 ARG 140 - HB2 SER 103 far 0 35 0 - 8.5-19.5 HG LEU 69 - HA VAL 63 far 0 100 0 - 8.6-12.7 HB2 LYS 36 - HA VAL 63 far 0 97 0 - 9.4-17.5 Violated in 20 structures by 1.96 A. Peak 8356 from aliabs.peaks (1.16, 2.00, 31.91 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.40: HG12 ILE 56 + HB VAL 63 OK 40 60 70 96 4.6-7.8 ~9869=49, ~9866=34...(15) QG2 THR 18 - HB VAL 63 poor 14 68 20 - 2.9-14.1 HG LEU 64 - HB VAL 63 far 5 99 5 - 5.6-8.2 QD1 LEU 69 - HB VAL 63 far 0 78 0 - 7.0-11.9 QG2 THR 92 - HB VAL 63 far 0 100 0 - 8.7-12.8 Violated in 20 structures by 1.16 A. Peak 8358 from aliabs.peaks (3.75, 0.95, 20.53 ppm; 4.37 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 15 - QG2 VAL 63 poor 20 98 60 33 3.6-9.3 8285/8351=25...(4) HA3 GLY 15 - QG2 VAL 63 poor 16 100 50 32 4.2-10.3 8285/8351=22, ~10352=7...(4) HA LEU 108 - QG2 VAL 63 far 0 90 0 - 6.4-10.5 QA GLY 2 - QG2 VAL 63 far 0 100 0 - 9.1-28.8 Violated in 18 structures by 0.92 A. Peak 8360 from aliabs.peaks (2.39, 0.95, 20.53 ppm; 3.31 A): 2 out of 6 assignments used, quality = 0.93: HG2 GLN 25 + QG2 VAL 63 OK 75 89 85 99 1.9-6.9 2.9/9829=57, 2.9/9830=53...(33) HG3 GLN 25 + QG2 VAL 63 OK 71 96 75 99 2.5-8.2 2.9/9829=57, 2.9/9830=53...(32) HG2 MET 59 - QG2 VAL 63 far 5 98 5 - 4.3-8.5 HG3 MET 59 - QG2 VAL 63 far 5 96 5 - 3.4-8.8 HG3 MET 11 - QG2 VAL 63 far 0 90 0 - 8.2-16.4 HB ILE 91 - QG2 VAL 63 far 0 89 0 - 9.7-12.7 Violated in 12 structures by 0.49 A. Peak 8361 from aliabs.peaks (2.37, 0.93, 21.61 ppm; 3.69 A): 3 out of 14 assignments used, quality = 0.98: HG2 GLN 25 + QG1 VAL 63 OK 95 100 95 100 2.3-6.0 8360/2.1=44, 10586=39...(32) HG3 GLN 25 + QG1 VAL 63 OK 59 65 90 100 2.2-7.4 2.9/9872=37, ~9829=35...(30) HG2 MET 46 + QG1 VAL 53 OK 29 32 90 99 2.2-5.4 3.3/10493=44, ~10489=28...(33) HG3 MET 59 - QG1 VAL 63 far 3 65 5 - 5.0-9.3 HB2 GLN 47 - QG1 VAL 53 far 2 47 5 - 4.7-6.9 HG2 MET 59 - QG1 VAL 63 far 0 73 0 - 5.7-9.1 HB2 PRO 98 - QG1 VAL 63 far 0 65 0 - 6.7-11.2 HG3 MET 11 - QG1 VAL 63 far 0 100 0 - 7.2-15.6 HG3 GLN 25 - QG1 VAL 53 far 0 31 0 - 7.2-15.2 HG2 GLN 25 - QG1 VAL 53 far 0 58 0 - 8.4-14.6 HG3 MET 11 - QG1 VAL 53 far 0 58 0 - 8.4-22.7 HG3 MET 59 - QG1 VAL 53 far 0 31 0 - 9.1-13.2 HG2 MET 59 - QG1 VAL 53 far 0 35 0 - 9.7-13.1 HE2 LYS 123 - QG1 VAL 53 far 0 35 0 - 9.9-14.9 Violated in 1 structures by 0.01 A. Peak 8362 from aliabs.peaks (4.43, 0.95, 20.53 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: HA ILE 58 + QG2 VAL 63 OK 100 100 100 100 2.8-4.5 9877/2.1=85, 8363/2.1=83...(25) HA PRO 57 + QG2 VAL 63 OK 53 90 75 78 3.9-7.6 1586/8351=23...(14) HB THR 18 - QG2 VAL 63 poor 20 100 20 - 3.3-15.4 HA ASP 40 - QG2 VAL 63 far 0 99 0 - 8.0-13.3 HA PRO 33 - QG2 VAL 63 far 0 83 0 - 8.4-14.0 Violated in 0 structures by 0.00 A. Peak 8363 from aliabs.peaks (4.42, 2.00, 31.91 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.80: HA ILE 58 + HB VAL 63 OK 80 85 95 100 2.4-5.5 11303/2.1=63...(21) HA PRO 57 - HB VAL 63 far 10 100 10 - 5.2-10.1 HB THR 18 - HB VAL 63 far 8 85 10 - 3.1-17.1 HA PRO 33 - HB VAL 63 far 0 100 0 - 8.3-19.1 Violated in 3 structures by 0.11 A. Peak 8364 from aliabs.peaks (4.44, 4.02, 62.82 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: HA ILE 58 + HA VAL 63 OK 100 100 100 100 1.4-2.9 10955=98, 1562/8281=46...(21) HA PRO 57 - HA VAL 63 poor 17 78 40 55 4.8-7.3 1586/8284=18...(13) HB THR 18 - HA VAL 63 far 5 100 5 - 4.3-16.6 HA PRO 57 - HB2 SER 103 far 0 46 0 - 8.0-16.4 HA ILE 58 - HB2 SER 103 far 0 67 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 8367 from aliabs.peaks (7.82, 0.95, 20.53 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8368 from aliabs.peaks (2.07, 1.63, 42.22 ppm; 5.30 A): 4 out of 10 assignments used, quality = 0.97: HG3 PRO 98 + HB3 LEU 64 OK 78 98 80 99 4.2-8.8 2.3/9131=92, 2.3/9134=43...(16) HG2 PRO 98 + HB3 LEU 64 OK 56 81 70 99 5.4-9.0 2.3/9131=92, 2.3/9134=43...(16) HA ARG 35 + HB3 LEU 26 OK 50 56 90 99 1.5-12.2 2.8/6179=33, 585/3.1=30...(38) HB2 LEU 26 + HB3 LEU 26 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLN 62 - HB3 LEU 64 poor 20 100 50 39 4.9-8.2 8343/8352=14, ~8345=9...(8) HG3 PRO 33 - HB3 LEU 26 far 6 37 15 - 6.5-17.5 HB2 LEU 26 - HB3 LEU 64 far 5 92 5 - 6.7-12.7 HB2 PRO 33 - HB3 LEU 26 far 0 30 0 - 7.3-16.5 HB3 GLN 62 - HB3 LEU 26 far 0 55 0 - 8.3-15.2 HB3 LYS 61 - HB3 LEU 64 far 0 87 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 8369 from aliabs.peaks (3.72, 0.65, 25.42 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.98: HA LEU 108 + QD2 LEU 64 OK 95 96 100 99 1.9-4.2 11018/2.1=36...(32) HA THR 107 + QD2 LEU 64 OK 62 97 70 92 4.3-6.6 3.2/10916=37...(25) HA2 GLY 15 - QD2 LEU 64 far 0 85 0 - 6.8-12.4 HA3 GLY 15 - QD2 LEU 64 far 0 63 0 - 7.2-13.7 HA ILE 91 - QD2 LEU 64 far 0 97 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 8370 from aliabs.peaks (3.39, 0.65, 25.42 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.91: HD3 PRO 57 + QD2 LEU 64 OK 73 73 100 100 2.8-4.6 2.3/11012=88...(45) HB3 TYR 112 + QD2 LEU 64 OK 65 90 100 72 1.9-5.9 4.0/9299=37, 2.9/9303=23...(7) HD2 PRO 98 - QD2 LEU 64 poor 11 57 20 - 5.4-8.5 Violated in 0 structures by 0.00 A. Peak 8372 from aliabs.peaks (2.78, 0.65, 25.42 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLN 111 + QD2 LEU 64 OK 99 100 100 99 1.5-4.9 1.8/8373=83...(24) HE2 LYS 114 - QD2 LEU 64 far 8 83 10 - 4.2-9.8 HB2 PHE 38 - QD2 LEU 64 far 0 89 0 - 8.8-12.4 HB3 TYR 119 - QD2 LEU 64 far 0 100 0 - 9.6-12.5 HE3 LYS 76 - QD2 LEU 64 far 0 78 0 - 9.9-12.7 Violated in 4 structures by 0.12 A. Peak 8373 from aliabs.peaks (2.14, 0.65, 25.42 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.87: HG2 GLN 111 + QD2 LEU 64 OK 87 89 100 99 1.5-4.7 1.8/8372=65...(25) HB VAL 53 - QD2 LEU 64 far 0 92 0 - 6.3-11.3 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 7.1-12.4 HB VAL 73 - QD2 LEU 64 far 0 73 0 - 7.7-10.0 Violated in 3 structures by 0.09 A. Peak 8374 from aliabs.peaks (2.40, 0.65, 25.42 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.99: HG3 MET 59 + QD2 LEU 64 OK 90 100 90 100 3.0-7.2 3.4/10409=51...(46) HG2 MET 59 + QD2 LEU 64 OK 90 100 90 100 2.8-6.5 3.4/10409=51...(46) HG3 GLN 25 - QD2 LEU 64 far 5 100 5 - 5.2-12.5 HG2 GLN 25 - QD2 LEU 64 far 0 65 0 - 5.6-11.3 HB ILE 91 - QD2 LEU 64 far 0 99 0 - 5.6-8.7 QE MET 46 - QD2 LEU 64 far 0 76 0 - 6.0-8.6 HG2 MET 46 - QD2 LEU 64 far 0 100 0 - 8.8-11.4 HG3 MET 11 - QD2 LEU 64 far 0 68 0 - 9.0-17.3 Violated in 8 structures by 0.22 A. Peak 8376 from aliabs.peaks (3.69, 0.87, 22.38 ppm; 4.29 A): 3 out of 8 assignments used, quality = 0.85: HA THR 92 + QD1 LEU 64 OK 59 71 95 88 2.6-6.4 3.2/1852=22, 9017=21...(24) HA THR 92 + QD2 LEU 97 OK 39 41 95 100 3.0-5.8 9116/2.1=63, 3.2/9027=33...(45) HA THR 107 + QD1 LEU 64 OK 38 78 55 89 4.6-8.8 ~9247=22, ~10916=22...(24) HA ILE 91 - QD1 LEU 64 far 4 76 5 - 5.5-8.1 HA THR 107 - QD2 LEU 97 far 2 46 5 - 5.2-11.4 HA ILE 91 - QD2 LEU 97 far 0 44 0 - 6.5-8.8 HA ILE 83 - QD1 LEU 64 far 0 92 0 - 8.0-12.6 HA ILE 83 - QD2 LEU 97 far 0 57 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 8378 from aliabs.peaks (2.39, 0.87, 22.38 ppm; 3.53 A): 4 out of 14 assignments used, quality = 1.00: HG2 MET 59 + QD1 LEU 64 OK 91 100 95 96 1.6-6.7 8374/2.1=27...(36) HG3 MET 59 + QD1 LEU 64 OK 87 99 90 97 1.8-6.9 8374/2.1=27...(37) HG2 MET 59 + QD2 LEU 97 OK 54 67 85 94 1.6-6.8 ~9129=25, ~9129=24...(32) HG3 MET 59 + QD2 LEU 97 OK 31 66 50 94 1.8-6.4 ~9129=25, ~9129=24...(32) HB ILE 91 - QD1 LEU 64 poor 8 97 30 26 4.1-8.0 2957/1850=7, 9024/1852=5...(9) HG2 GLN 25 - QD1 LEU 64 far 8 76 10 - 4.5-11.0 HG3 MET 11 - QD2 LEU 97 far 7 46 15 - 1.9-15.9 HG3 GLN 25 - QD1 LEU 64 far 5 99 5 - 4.3-12.2 HB ILE 91 - QD2 LEU 97 far 0 62 0 - 5.6-8.5 HG2 GLN 25 - QD2 LEU 97 far 0 44 0 - 7.2-12.5 QE MET 46 - QD1 LEU 64 far 0 65 0 - 7.3-10.6 HG3 GLN 25 - QD2 LEU 97 far 0 66 0 - 8.2-13.8 HG3 MET 11 - QD1 LEU 64 far 0 78 0 - 8.3-16.8 HG2 MET 46 - QD1 LEU 64 far 0 100 0 - 8.5-13.6 Violated in 1 structures by 0.02 A. Peak 8381 from aliabs.peaks (0.96, 2.48, 38.87 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 29 + HB2 ASP 65 OK 94 95 100 100 1.7-4.8 8065=91, 2.1/8066=64...(20) QG2 VAL 63 + HB2 ASP 65 OK 69 97 80 89 3.1-7.3 11453/6629=43...(10) HB2 LEU 39 - HB2 ASP 65 far 5 92 5 - 5.3-12.4 HG3 ARG 35 - HB2 ASP 65 lone 3 100 25 13 3.8-12.9 377/8066=7, 6126/6120=2 QG2 ILE 91 - HB2 ASP 65 far 0 83 0 - 6.1-8.8 QG1 VAL 53 - HB2 ASP 65 far 0 60 0 - 9.0-13.3 Violated in 1 structures by 0.02 A. Peak 8382 from aliabs.peaks (0.80, 2.48, 38.87 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 95 + HB2 ASP 65 OK 95 100 95 100 1.9-6.5 8730/1.8=96...(16) QD2 LEU 72 - HB2 ASP 65 poor 19 99 40 47 4.7-8.5 8384/1.8=22...(6) QD1 LEU 72 - HB2 ASP 65 far 0 60 0 - 6.5-9.8 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 8.5-10.4 HG LEU 42 - HB2 ASP 65 far 0 65 0 - 9.4-15.1 QG2 THR 74 - HB2 ASP 65 far 0 100 0 - 9.7-13.8 Violated in 7 structures by 0.28 A. Peak 8383 from aliabs.peaks (0.94, 3.04, 38.87 ppm; 4.53 A): 4 out of 22 assignments used, quality = 0.98: QD2 LEU 29 + HB3 ASP 65 OK 81 85 95 100 1.7-6.3 ~8065=70, ~8065=68...(28) QG2 VAL 63 + HB3 ASP 65 OK 71 96 80 93 3.2-7.9 11453/6630=53...(14) QG1 VAL 63 + HB3 ASP 65 OK 51 97 55 96 3.7-7.0 9876/3.0=43...(18) QD2 LEU 29 + HB2 TYR 27 OK 24 45 70 76 3.2-8.6 10834/4.7=34, 8068=15...(17) HG3 ARG 35 - HB2 TYR 27 poor 19 42 45 - 4.5-12.1 QD2 LEU 29 - HB2 PHE 67 poor 19 30 80 78 1.9-7.2 2.1/8063=32...(14) QG1 VAL 63 - HB2 TYR 27 poor 16 56 55 54 2.7-7.4 9832/3.9=30, 8056/4.7=6...(14) QG2 ILE 91 - HB3 ASP 65 far 15 100 15 - 5.5-8.5 QG2 VAL 63 - HB2 TYR 27 poor 15 55 50 55 1.8-8.6 8367/3.9=27, 8056/4.7=9...(13) HG3 ARG 35 - HB2 PHE 67 poor 13 28 45 - 1.9-7.4 HG3 ARG 35 - HB3 ASP 65 poor 6 81 25 28 4.3-12.0 624/10565=4, 6126/8057=4...(11) HB2 LEU 64 - HB3 ASP 65 far 4 73 5 - 5.5-7.6 QG2 VAL 63 - HB2 PHE 67 far 0 36 0 - 7.0-11.4 QG2 ILE 91 - HB2 PHE 67 far 0 41 0 - 7.3-9.7 HB2 LEU 64 - HB2 TYR 27 far 0 38 0 - 7.3-13.9 QG1 VAL 63 - HB2 PHE 67 far 0 37 0 - 7.4-10.5 QG1 VAL 53 - HB2 TYR 27 far 0 59 0 - 7.8-16.5 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 7.9-10.9 QG1 VAL 53 - HB3 ASP 65 far 0 99 0 - 8.2-13.5 QG2 ILE 91 - HB2 TYR 27 far 0 61 0 - 9.1-15.0 QG1 VAL 53 - HB2 PHE 67 far 0 40 0 - 9.2-13.9 HB2 LEU 64 - HB2 PHE 67 far 0 25 0 - 9.8-11.9 Violated in 1 structures by 0.00 A. Peak 8384 from aliabs.peaks (0.80, 3.04, 38.87 ppm; 4.70 A): 2 out of 17 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.8-5.5 8382/1.8=87, 8730=85...(21) QD2 LEU 72 + HB3 ASP 65 OK 39 100 60 65 4.4-8.3 8382/1.8=13...(12) QD1 LEU 72 - HB3 ASP 65 far 10 68 15 - 5.7-9.3 QD2 LEU 95 - HB2 TYR 27 far 6 61 10 - 5.2-13.3 QD2 LEU 95 - HB2 PHE 67 far 4 41 10 - 4.8-8.6 QD2 LEU 72 - HB2 PHE 67 far 0 40 0 - 6.5-9.4 QD1 LEU 72 - HB2 PHE 67 far 0 22 0 - 6.8-10.0 QG2 VAL 73 - HB3 ASP 65 far 0 76 0 - 7.5-9.8 QD2 LEU 126 - HB2 PHE 67 far 0 37 0 - 7.5-12.0 QG2 THR 74 - HB2 PHE 67 far 0 41 0 - 7.7-11.5 QG2 VAL 73 - HB2 PHE 67 far 0 26 0 - 8.1-10.2 QD2 LEU 72 - HB2 TYR 27 far 0 60 0 - 8.8-13.8 HG LEU 42 - HB3 ASP 65 far 0 57 0 - 8.9-14.7 QG2 THR 74 - HB3 ASP 65 far 0 100 0 - 9.1-13.5 QD1 LEU 79 - HB3 ASP 65 far 0 100 0 - 9.7-13.3 QD1 LEU 79 - HB2 PHE 67 far 0 41 0 - 9.8-12.2 HG LEU 42 - HB2 TYR 27 far 0 28 0 - 9.9-16.6 Violated in 3 structures by 0.07 A. Peak 8385 from aliabs.peaks (1.73, 4.36, 52.38 ppm; 5.40 A): 2 out of 6 assignments used, quality = 0.57: HB3 LEU 95 + HA ASP 65 OK 38 63 60 100 4.5-9.9 ~8730=51, ~9853=51...(18) HG LEU 95 + HA ASP 65 OK 31 63 50 100 4.7-9.8 ~8730=65, ~9853=64...(19) HB2 PRO 12 - HA ASP 65 far 0 63 0 - 7.6-19.8 HD2 LYS 36 - HA ASP 65 far 0 100 0 - 8.5-14.3 HD2 LYS 93 - HA ASP 65 far 0 73 0 - 8.9-15.8 HB ILE 58 - HA ASP 65 far 0 100 0 - 9.5-11.4 Violated in 10 structures by 0.71 A. Peak 8386 from aliabs.peaks (1.16, 4.36, 52.38 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.93: HG LEU 64 + HA ASP 65 OK 89 95 100 95 3.2-5.3 6625/3.0=58, ~6626=32...(14) HG12 ILE 56 + HA ASP 65 OK 33 73 70 65 2.8-8.8 3.2/1458=16...(11) QD1 LEU 69 - HA ASP 65 poor 18 89 20 - 4.0-7.6 QG2 THR 18 - HA ASP 65 far 0 81 0 - 6.3-17.3 QG2 THR 92 - HA ASP 65 far 0 100 0 - 7.1-10.0 HB3 LEU 108 - HA ASP 65 far 0 60 0 - 7.8-12.1 HB2 LEU 72 - HA ASP 65 far 0 85 0 - 9.3-11.8 Violated in 15 structures by 0.22 A. Peak 8387 from aliabs.peaks (0.97, 4.36, 52.38 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.92: QG2 VAL 63 + HA ASP 65 OK 72 81 95 94 2.5-5.8 2.1/9876=35...(17) QD1 LEU 29 + HA ASP 65 OK 70 100 70 100 3.0-6.6 8062=100, 8065/3.0=60...(23) HG3 ARG 35 - HA ASP 65 far 10 96 10 - 5.0-12.6 HB2 LEU 39 - HA ASP 65 far 0 100 0 - 5.2-10.4 Violated in 3 structures by 0.04 A. Peak 8388 from aliabs.peaks (0.69, 4.36, 52.38 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 66 + HA ASP 65 OK 100 100 100 100 2.6-6.0 1914/6634=89...(15) QD2 LEU 39 + HA ASP 65 OK 98 100 100 98 3.2-6.5 8121/10818=54...(14) HB3 LEU 116 - HA ASP 65 far 0 85 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 8390 from aliabs.peaks (1.01, 3.84, 56.99 ppm; 3.75 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 66 OK 99 99 100 99 1.7-5.1 8462=78, 8478/4.0=45...(17) QD1 LEU 116 + HA LEU 66 OK 99 99 100 100 2.1-4.2 9372=73, 9393/1907=59...(33) QD2 LEU 116 + HA LEU 66 OK 74 83 90 99 2.1-5.7 2.1/9372=60...(28) QG2 VAL 53 - HA LEU 66 far 0 93 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 8391 from aliabs.peaks (0.99, 1.58, 43.18 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 96 96 100 100 1.7-4.7 2.1/11090=99...(41) HB2 LEU 39 + HB2 LEU 66 OK 93 93 100 100 2.7-8.0 3.2/11496=97, ~11497=85...(51) QD1 LEU 29 + HB2 LEU 66 OK 73 90 85 96 4.3-8.8 8070/3.9=75, 8061/3.0=37...(10) QD2 LEU 69 + HB2 LEU 66 OK 68 68 100 100 2.8-7.2 ~1881=63, ~8465=57...(28) QG2 THR 51 - HB2 LEU 66 far 0 71 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8392 from aliabs.peaks (0.98, 1.47, 43.18 ppm; 5.27 A): 4 out of 6 assignments used, quality = 0.98: HB2 LEU 39 + HB3 LEU 66 OK 75 100 75 100 3.6-7.2 3.2/11497=68, ~11496=64...(51) QD1 LEU 29 + HB3 LEU 66 OK 65 100 70 93 4.3-8.1 8070/3.9=66, 8061/3.0=34...(10) QD1 LEU 116 + HB3 LEU 66 OK 60 60 100 100 1.5-4.9 ~11090=77, ~11089=54...(42) QG2 VAL 63 + HB3 LEU 66 OK 55 76 75 96 5.1-9.5 10990/3.1=94...(6) HG3 ARG 35 - HB3 LEU 66 poor 11 93 35 35 2.6-9.6 863/11497=11, 2.9/1894=7...(8) QG2 THR 51 - HB3 LEU 66 far 0 99 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 8393 from aliabs.peaks (7.51, 3.84, 56.99 ppm; 6.31 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + HA LEU 66 OK 99 99 100 100 2.5-4.5 6703/1879=91...(17) Violated in 0 structures by 0.00 A. Peak 8396 from aliabs.peaks (6.27, 4.20, 58.65 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 38 + HA PHE 67 OK 74 78 95 99 1.6-6.6 2.2/9868=82, 8397/2.8=53...(15) Violated in 3 structures by 0.21 A. Peak 8400 from aliabs.peaks (4.33, 0.69, 24.82 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.91: HA ILE 56 + QD2 LEU 66 OK 91 92 100 99 3.4-6.2 3.2/9901=50, ~9864=36...(17) HA TYR 70 - QD2 LEU 66 far 13 87 15 - 5.6-8.2 HA THR 18 - QD2 LEU 66 far 0 97 0 - 8.4-19.9 Violated in 8 structures by 0.18 A. Peak 8402 from aliabs.peaks (3.34, 0.69, 24.82 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.89: HD2 PRO 57 + QD2 LEU 66 OK 71 76 95 99 3.6-6.4 3.8/8400=55, ~10423=52...(18) HB3 PHE 38 + QD2 LEU 66 OK 61 100 75 81 3.9-9.3 2.6/8394=38...(8) HD2 ARG 124 - QD2 LEU 66 far 0 73 0 - 7.1-12.6 HD3 ARG 109 - QD2 LEU 66 far 0 92 0 - 9.5-13.2 HB2 TRP 88 - QD2 LEU 66 far 0 71 0 - 9.7-14.0 Violated in 7 structures by 0.11 A. Peak 8403 from aliabs.peaks (2.98, 0.69, 24.82 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.30: HB3 TYR 27 + QD2 LEU 66 OK 30 92 55 59 4.4-12.4 2.6/9907=21, 9898/2.1=18...(9) HB2 HIS 14 - QD2 LEU 66 far 5 97 5 - 6.4-17.9 HA VAL 71 - QD2 LEU 66 far 0 100 0 - 8.3-10.4 HB2 ASP 30 - QD2 LEU 66 far 0 96 0 - 8.6-14.2 Violated in 18 structures by 2.17 A. Peak 8404 from aliabs.peaks (2.70, 0.69, 24.82 ppm; 5.56 A): 4 out of 7 assignments used, quality = 1.00: HB3 TYR 115 + QD2 LEU 66 OK 93 93 100 100 1.7-5.8 9858/2.1=89...(33) HB2 PHE 43 + QD2 LEU 66 OK 74 87 90 94 4.7-9.3 2.7/11523=48...(13) HB3 TYR 70 + QD2 LEU 66 OK 58 73 95 84 3.8-8.3 ~4692=55, 9897/2.1=36...(10) HB3 MET 46 + QD2 LEU 66 OK 34 83 85 49 4.5-9.8 10497/9862=10...(11) HB2 ASP 32 - QD2 LEU 66 far 5 97 5 - 5.8-13.1 HB3 GLU 120 - QD2 LEU 66 lone 2 81 35 9 6.0-10.8 9374/3889=4, 5557/8394=2 HB3 CYS 121 - QD2 LEU 66 far 0 100 0 - 9.4-16.0 Violated in 1 structures by 0.00 A. Peak 8405 from aliabs.peaks (0.35, 0.69, 24.82 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 42 + QD2 LEU 66 OK 95 100 95 100 1.8-5.8 8405=100, 9859/2.1=66...(25) HG2 LYS 123 - QD2 LEU 66 far 0 99 0 - 6.2-12.0 QD1 ILE 91 - QD2 LEU 66 far 0 100 0 - 8.9-10.8 Violated in 5 structures by 0.23 A. Peak 8412 from aliabs.peaks (1.02, 4.20, 58.65 ppm; 4.96 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 116 + HA PHE 67 OK 91 92 100 99 3.4-5.8 9399/6700=51...(25) QD2 LEU 116 + HA PHE 67 OK 89 95 95 99 2.7-7.1 10222/3.7=56...(22) QD2 LEU 69 + HA PHE 67 OK 42 100 45 93 4.8-7.5 8462/5.0=55, 4.8/6700=53...(12) QD2 LEU 69 - HA LYS 93 far 0 57 0 - 6.5-11.0 QG2 VAL 53 - HA PHE 67 far 0 99 0 - 9.0-12.0 QD1 LEU 116 - HA LYS 93 far 0 47 0 - 9.6-14.9 Violated in 1 structures by 0.01 A. Peak 8413 from aliabs.peaks (0.72, 4.20, 58.65 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.76: QD2 LEU 39 + HA PHE 67 OK 76 76 100 100 1.8-6.1 ~8406=46, 8129/8396=45...(30) QD2 LEU 87 - HA LYS 93 far 0 55 0 - 8.3-12.1 Violated in 4 structures by 0.15 A. Peak 8414 from aliabs.peaks (6.82, 1.91, 15.03 ppm; 5.67 A): 2 out of 2 assignments used, quality = 0.95: QD PHE 67 + QE MET 68 OK 93 93 100 100 2.1-4.3 8524/8426=90...(21) H LYS 76 + QE MET 68 OK 27 100 30 92 5.9-8.2 8529/8425=80...(5) Violated in 0 structures by 0.00 A. Peak 8415 from aliabs.peaks (6.82, 2.54, 31.81 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 67 + HG3 MET 68 OK 93 93 100 100 2.0-5.9 8414/1996=88...(21) H LYS 76 - HG3 MET 68 far 0 100 0 - 8.3-13.0 Violated in 1 structures by 0.01 A. Peak 8417 from aliabs.peaks (6.84, 2.43, 31.81 ppm; 5.21 A): 1 out of 7 assignments used, quality = 0.98: QD PHE 67 + HG2 MET 68 OK 98 98 100 100 1.8-5.5 8415/1.8=86...(20) QD PHE 67 - HB3 PRO 33 far 10 97 10 - 3.9-13.0 HZ PHE 23 - HB3 PRO 33 far 3 70 5 - 6.2-23.3 HZ PHE 23 - HG2 MET 11 far 3 60 5 - 4.9-29.9 HD2 HIS 14 - HG2 MET 11 far 3 53 5 - 6.4-14.6 HZ PHE 23 - HG2 MET 68 far 0 71 0 - 10.0-19.6 H LYS 76 - HG2 MET 68 far 0 63 0 - 10.0-13.2 Violated in 1 structures by 0.02 A. Peak 8420 from aliabs.peaks (4.27, 1.91, 15.03 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 95 + QE MET 68 OK 100 100 100 100 3.2-7.8 10942/1995=98...(17) HB THR 92 - QE MET 68 far 8 76 10 - 8.1-10.2 HB THR 99 - QE MET 68 far 0 99 0 - 8.6-14.5 HA3 GLY 78 - QE MET 68 far 0 99 0 - 9.2-12.2 HA ARG 89 - QE MET 68 far 0 60 0 - 9.4-12.1 Violated in 3 structures by 0.11 A. Peak 8421 from aliabs.peaks (3.97, 1.91, 15.03 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.99: HA3 GLY 94 + QE MET 68 OK 94 96 100 98 3.1-6.5 1.8/8451=65, 10109=42...(12) HA GLU 75 + QE MET 68 OK 66 97 95 72 6.4-8.4 8510/8425=51...(5) HA LEU 29 + QE MET 68 OK 31 73 70 61 4.4-9.4 10847/1995=40, ~10607=21...(5) Violated in 0 structures by 0.00 A. Peak 8422 from aliabs.peaks (2.96, 1.91, 15.03 ppm; 4.87 A): 3 out of 7 assignments used, quality = 1.00: HB3 PHE 67 + QE MET 68 OK 96 96 100 100 3.7-6.2 2.6/8414=87...(19) HA VAL 71 + QE MET 68 OK 90 90 100 100 4.1-5.6 3.2/8425=93, 3.2/8426=87...(21) HB2 ASP 30 + QE MET 68 OK 22 99 50 45 3.6-11.0 1.8/8450=35, ~8446=6...(5) HE2 LYS 93 - QE MET 68 poor 14 93 50 29 2.9-10.7 ~8447=9, ~8447=5...(9) HE3 LYS 93 - QE MET 68 poor 12 73 50 33 2.8-10.3 8447/1995=8...(11) HB3 TYR 27 - QE MET 68 far 0 100 0 - 7.7-12.8 HA VAL 82 - QE MET 68 far 0 65 0 - 10.0-12.2 Violated in 1 structures by 0.01 A. Peak 8423 from aliabs.peaks (1.17, 1.91, 15.03 ppm; 5.09 A): 3 out of 8 assignments used, quality = 0.99: HB2 LEU 72 + QE MET 68 OK 93 93 100 100 2.0-5.3 3.4/8454=85, 3.1/9910=71...(40) QD1 LEU 69 + QE MET 68 OK 85 96 90 99 5.0-7.3 2036/1998=62...(24) QD1 LEU 26 + QE MET 68 OK 25 60 60 69 3.9-7.5 8441/1991=25...(17) HG2 LYS 76 - QE MET 68 far 15 100 15 - 6.4-8.2 QG2 THR 92 - QE MET 68 far 0 97 0 - 6.9-8.8 HG LEU 64 - QE MET 68 far 0 87 0 - 7.6-9.8 HB3 LEU 108 - QE MET 68 far 0 73 0 - 8.4-11.9 QG2 THR 18 - QE MET 68 far 0 90 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 8424 from aliabs.peaks (0.77, 1.91, 15.03 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 72 + QE MET 68 OK 97 100 100 97 1.5-3.9 9910=42, 10171/8425=29...(33) QD2 LEU 72 + QE MET 68 OK 84 89 100 95 1.6-3.5 2.1/9910=34...(34) QD2 LEU 95 - QE MET 68 poor 18 76 35 66 3.5-6.0 3.9/8420=16...(23) QG2 THR 74 - QE MET 68 far 0 68 0 - 4.7-8.4 QG2 VAL 73 - QE MET 68 far 0 100 0 - 4.9-6.8 QD2 LEU 108 - QE MET 68 far 0 92 0 - 5.6-9.7 QD1 LEU 108 - QE MET 68 far 0 98 0 - 7.3-10.3 QD1 LEU 79 - QE MET 68 far 0 71 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 8425 from aliabs.peaks (0.59, 1.91, 15.03 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 71 + QE MET 68 OK 99 99 100 100 1.8-3.2 8514=78, 2.1/8426=64...(26) QD1 LEU 66 - QE MET 68 far 0 92 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 8426 from aliabs.peaks (0.24, 1.91, 15.03 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QE MET 68 OK 100 100 100 100 2.2-3.7 8520=99, 2.1/8425=89...(27) Violated in 0 structures by 0.00 A. Peak 8427 from aliabs.peaks (0.77, 2.54, 31.81 ppm; 3.00 A): 3 out of 8 assignments used, quality = 0.96: QD1 LEU 72 + HG3 MET 68 OK 78 100 80 98 2.5-4.8 9912=46, 9910/1996=32...(40) QD2 LEU 72 + HG3 MET 68 OK 68 83 85 97 1.6-5.2 2.1/9912=41...(37) QD2 LEU 95 + HG3 MET 68 OK 38 68 70 79 1.6-5.9 10095=18, 8428/1.8=17...(26) QG2 VAL 73 - HG3 MET 68 far 0 100 0 - 5.5-9.0 QD2 LEU 108 - HG3 MET 68 far 0 96 0 - 5.6-11.9 QD1 LEU 108 - HG3 MET 68 far 0 99 0 - 6.9-11.0 QG2 THR 74 - HG3 MET 68 far 0 60 0 - 6.9-11.9 QD1 LEU 79 - HG3 MET 68 far 0 63 0 - 9.5-12.7 Violated in 7 structures by 0.16 A. Peak 8428 from aliabs.peaks (0.78, 2.43, 31.81 ppm; 3.30 A): 3 out of 15 assignments used, quality = 1.00: QD2 LEU 72 + HG2 MET 68 OK 93 98 95 99 3.0-4.9 ~9912=33, 9953/1.8=32...(42) QD1 LEU 72 + HG2 MET 68 OK 85 96 90 99 4.0-5.0 9912/1.8=50...(43) QD2 LEU 95 + HG2 MET 68 OK 83 92 95 95 1.8-5.0 9076=39, 10095/1.8=34...(31) QD2 LEU 108 - HG2 MET 68 far 0 76 0 - 6.7-11.7 QG2 VAL 73 - HG2 MET 68 far 0 98 0 - 6.8-9.4 QD1 LEU 108 - HG2 MET 68 far 0 89 0 - 7.5-10.4 QD1 LEU 108 - HG2 MET 11 far 0 77 0 - 7.6-18.1 QD2 LEU 108 - HG2 MET 11 far 0 65 0 - 7.8-17.8 QD2 LEU 95 - HG2 MET 11 far 0 81 0 - 7.8-19.3 QG2 THR 74 - HG2 MET 68 far 0 87 0 - 8.3-11.7 QD2 LEU 72 - HB3 PRO 33 far 0 97 0 - 8.7-15.8 QG2 THR 74 - HB3 PRO 33 far 0 86 0 - 9.0-19.2 QD2 LEU 95 - HB3 PRO 33 far 0 91 0 - 9.1-15.6 QD2 LEU 72 - HG2 MET 11 far 0 88 0 - 9.3-21.9 QD2 LEU 126 - HG2 MET 68 far 0 71 0 - 9.9-13.2 Violated in 8 structures by 0.06 A. Peak 8429 from aliabs.peaks (0.78, 1.82, 30.27 ppm; 3.97 A): 5 out of 16 assignments used, quality = 1.00: QD2 LEU 72 + HB3 MET 68 OK 98 98 100 100 1.5-5.4 9953/2.9=38, ~9912=36...(54) QD2 LEU 95 + HB3 MET 68 OK 86 92 95 99 1.6-5.7 9076/2.9=38...(38) QD1 LEU 72 + HB3 MET 68 OK 86 96 90 100 2.2-5.9 9912/2.9=57, 9910/4.2=38...(54) QG1 VAL 80 + HB VAL 80 OK 58 58 100 100 2.1-2.1 2.1=100 QD1 LEU 79 + HB VAL 80 OK 48 75 65 98 3.3-6.6 10420/10300=27, ~8760=23...(36) QD2 LEU 108 - HB3 MET 68 far 11 76 15 - 5.0-10.9 QG2 VAL 73 - HB3 MET 68 far 5 98 5 - 4.6-8.2 QD2 LEU 126 - HB VAL 80 far 3 58 5 - 5.3-10.4 QD1 ILE 136 - HB VAL 80 far 0 88 0 - 5.5-7.1 QG2 THR 74 - HB VAL 80 far 0 73 0 - 5.8-8.8 QD1 LEU 108 - HB3 MET 68 far 0 89 0 - 6.8-10.5 QG2 THR 74 - HB3 MET 68 far 0 87 0 - 7.1-11.3 QG2 VAL 73 - HB VAL 80 far 0 86 0 - 7.5-8.3 QD1 LEU 79 - HB3 MET 68 far 0 89 0 - 8.2-12.8 QD2 LEU 126 - HB3 MET 68 far 0 71 0 - 8.6-11.9 QD1 ILE 136 - HB2 ARG 141 far 0 98 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 8430 from aliabs.peaks (0.79, 1.67, 30.27 ppm; 3.40 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB2 MET 68 OK 93 99 95 98 1.7-5.6 9076/2.9=32, 9930/4.4=31...(41) QD2 LEU 72 + HB2 MET 68 OK 89 100 90 99 2.1-5.2 9953/2.9=29, 2142/3.0=28...(55) QD1 LEU 72 + HB2 MET 68 OK 52 81 65 99 3.5-6.1 9912/2.9=32, 9910/4.2=21...(50) QG2 VAL 73 - HB2 MET 68 far 0 87 0 - 5.7-8.2 QD1 LEU 108 - HB2 MET 68 far 0 68 0 - 6.8-9.2 QG2 THR 74 - HB2 MET 68 far 0 98 0 - 7.8-11.0 QD1 LEU 79 - HB2 MET 68 far 0 99 0 - 8.5-11.9 QD2 LEU 126 - HB2 MET 68 far 0 90 0 - 9.3-12.0 Violated in 2 structures by 0.05 A. Peak 8433 from aliabs.peaks (0.22, 2.43, 31.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.68: QG2 VAL 71 + HG2 MET 68 OK 68 68 100 100 4.2-6.6 2.1/9913=100, ~8425=94...(34) QG2 VAL 71 - HB3 PRO 33 poor 13 67 20 - 4.9-15.3 Violated in 0 structures by 0.00 A. Peak 8434 from aliabs.peaks (0.60, 2.54, 31.81 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.85: QG1 VAL 71 + HG3 MET 68 OK 85 100 85 100 3.8-6.8 8425/1996=90...(30) QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 6.3-9.7 QG2 ILE 58 - HG3 MET 68 far 0 60 0 - 9.7-14.9 Violated in 14 structures by 0.55 A. Peak 8435 from aliabs.peaks (0.23, 2.54, 31.81 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.89: QG2 VAL 71 + HG3 MET 68 OK 89 93 95 100 3.5-6.9 8426/1996=92...(31) Violated in 12 structures by 0.44 A. Peak 8436 from aliabs.peaks (0.88, 3.86, 55.29 ppm; 4.18 A): 4 out of 10 assignments used, quality = 0.94: QG2 ILE 101 + HA ALA 104 OK 65 65 100 100 1.8-5.1 10181/2.1=73...(32) QD1 ILE 101 + HA ALA 104 OK 63 63 100 100 1.6-4.5 10129/2.1=61, ~10198=54...(31) QD1 LEU 97 + HA ALA 104 OK 43 62 70 98 2.6-7.9 9129/10402=47...(23) QD1 LEU 64 + HA ALA 104 OK 21 54 85 46 3.9-8.5 10407/10402=20...(8) QD1 LEU 64 - HA MET 68 far 0 89 0 - 6.4-8.4 QD1 LEU 97 - HA MET 68 far 0 97 0 - 6.7-11.6 QG2 ILE 56 - HA ALA 104 far 0 66 0 - 7.8-10.2 QG2 ILE 56 - HA MET 68 far 0 100 0 - 7.9-12.0 QG2 ILE 83 - HA ALA 104 far 0 49 0 - 9.8-12.2 QG2 ILE 136 - HA ALA 104 far 0 63 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 8437 from aliabs.peaks (0.78, 3.86, 55.29 ppm; 3.82 A): 5 out of 16 assignments used, quality = 1.00: QD2 LEU 72 + HA MET 68 OK 94 95 100 99 2.1-4.9 2141/9874=40, 2142=38...(34) QD1 LEU 72 + HA MET 68 OK 94 99 95 100 2.1-5.4 9912/3.7=47...(36) QD1 LEU 108 + HA ALA 104 OK 59 59 100 100 2.6-5.2 10231/2.1=73...(17) QD2 LEU 95 + HA MET 68 OK 53 85 65 96 3.4-6.2 9930/3.6=35, 9076/3.7=26...(37) QD2 LEU 108 + HA ALA 104 OK 35 50 70 99 2.8-6.0 ~10231=47, 9196/2.1=38...(18) QG2 VAL 73 - HA MET 68 far 5 100 5 - 5.2-7.3 QG2 THR 74 - HA MET 68 far 0 78 0 - 5.8-9.2 QD2 LEU 108 - HA MET 68 far 0 85 0 - 5.9-10.8 QD2 LEU 95 - HA ALA 104 far 0 50 0 - 6.3-10.0 QD2 LEU 126 - HA MET 68 far 0 60 0 - 6.8-10.1 QD1 LEU 79 - HA MET 68 far 0 81 0 - 8.1-11.3 QD1 LEU 108 - HA MET 68 far 0 95 0 - 8.3-10.8 QG2 VAL 73 - HA ALA 104 far 0 66 0 - 8.4-10.2 QD2 LEU 72 - HA ALA 104 far 0 59 0 - 8.7-13.2 QD1 LEU 79 - HA ALA 104 far 0 47 0 - 9.4-12.2 QD1 LEU 72 - HA ALA 104 far 0 64 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 8438 from aliabs.peaks (0.59, 3.86, 55.29 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.1-4.1 2.1/8506=89...(32) QD1 LEU 66 - HA MET 68 far 0 90 0 - 6.9-8.1 QG2 ILE 58 - HA ALA 104 far 0 54 0 - 7.0-10.4 QD1 LEU 66 - HA ALA 104 far 0 55 0 - 8.6-10.3 Violated in 1 structures by 0.01 A. Peak 8439 from aliabs.peaks (0.23, 3.86, 55.29 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + HA MET 68 OK 92 92 100 100 2.0-4.0 8506=87, 2.1/8438=67...(30) Violated in 3 structures by 0.03 A. Peak 8444 from aliabs.peaks (2.99, 3.86, 55.29 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 71 + HA MET 68 OK 97 97 100 100 4.5-5.7 2.9/6719=95, 3.2/8506=95...(24) HB2 ASP 30 - HA MET 68 lone 1 87 25 6 5.8-13.3 ~11530=3, 8422/4.6=2 HB3 TYR 27 - HA MET 68 far 0 81 0 - 8.1-13.0 Violated in 3 structures by 0.05 A. Peak 8445 from aliabs.peaks (3.03, 2.54, 31.81 ppm; 6.08 A): 2 out of 7 assignments used, quality = 1.00: HB3 ASP 65 + HG3 MET 68 OK 99 99 100 100 2.9-7.5 ~11529=69, 11480/2.9=67...(20) HB2 PHE 67 + HG3 MET 68 OK 69 98 70 100 4.9-8.0 2.6/8415=93, 4.4/1983=86...(21) HE2 LYS 34 - HG3 MET 68 poor 13 83 35 45 3.8-19.0 ~8450=19, 4593/8415=8...(8) HE3 LYS 34 - HG3 MET 68 poor 11 73 30 50 4.1-18.6 ~8450=19, 4593/8415=7...(11) HB2 TYR 27 - HG3 MET 68 far 0 71 0 - 8.1-14.4 HE2 LYS 36 - HG3 MET 68 far 0 97 0 - 9.6-17.4 HE3 LYS 36 - HG3 MET 68 far 0 96 0 - 9.9-16.5 Violated in 2 structures by 0.04 A. Peak 8446 from aliabs.peaks (3.06, 2.43, 31.81 ppm; 4.50 A): 3 out of 13 assignments used, quality = 0.84: HB3 ASP 65 + HG2 MET 68 OK 73 81 95 96 1.9-6.1 ~11529=39, 11480/2.9=35...(22) HE3 LYS 34 + HB3 PRO 33 OK 22 99 25 90 2.6-9.2 2.9/10807=43...(29) HE2 LYS 34 + HB3 PRO 33 OK 22 98 25 91 4.1-9.0 2.9/10807=43...(30) HB3 ASP 30 - HG2 MET 68 poor 20 97 40 51 3.2-11.5 8450/1995=22...(11) HE2 LYS 34 - HG2 MET 68 poor 10 99 25 40 4.5-18.1 8450/1995=15, ~8450=11...(11) HE3 LYS 34 - HG2 MET 68 far 5 100 5 - 4.1-17.5 HB3 ASP 30 - HB3 PRO 33 far 5 96 5 - 4.5-12.9 HB3 HIS 10 - HG2 MET 11 lone 0 65 45 2 4.0-7.9 HB2 HIS 10 - HG2 MET 11 lone 0 73 30 1 5.0-7.8 HB2 TYR 27 - HB3 PRO 33 far 0 100 0 - 6.2-14.6 HB2 TYR 27 - HG2 MET 68 far 0 100 0 - 6.9-13.3 HB2 TYR 27 - HG2 MET 11 far 0 92 0 - 7.6-26.3 HB3 ASP 65 - HB3 PRO 33 far 0 79 0 - 9.8-17.0 Violated in 9 structures by 0.20 A. Peak 8447 from aliabs.peaks (2.94, 2.43, 31.81 ppm; 5.27 A): 2 out of 14 assignments used, quality = 0.98: HB3 PHE 67 + HG2 MET 68 OK 97 97 100 100 3.0-6.6 2.6/8417=90...(25) HE3 LYS 93 + HG2 MET 68 OK 35 100 55 63 3.4-13.0 11335/11372=43...(13) HE2 LYS 61 - HG2 MET 11 poor 17 58 30 - 4.9-10.7 HB2 ASP 30 - HG2 MET 68 poor 14 57 40 62 4.3-10.7 ~8450=23, 3.8/8418=20...(13) HE3 LYS 93 - HG2 MET 11 far 14 92 15 - 4.0-25.8 HB3 PHE 67 - HB3 PRO 33 far 10 96 10 - 6.4-13.0 HE2 LYS 93 - HG2 MET 11 far 9 89 10 - 2.6-27.0 HE2 LYS 93 - HG2 MET 68 poor 9 99 35 25 4.9-13.7 11327/1981=3...(10) HB3 HIS 14 - HG2 MET 11 far 4 71 5 - 5.8-12.9 HB3 TYR 27 - HG2 MET 68 far 3 65 5 - 6.5-13.0 HB3 TYR 27 - HB3 PRO 33 far 3 64 5 - 5.3-13.7 HB2 ASP 30 - HB3 PRO 33 far 3 56 5 - 6.0-13.1 HB2 PHE 106 - HG2 MET 11 far 0 87 0 - 8.0-26.3 HB3 TYR 27 - HG2 MET 11 far 0 55 0 - 9.4-25.8 Violated in 7 structures by 0.21 A. Peak 8450 from aliabs.peaks (3.07, 1.91, 15.03 ppm; 4.86 A): 0 out of 6 assignments used, quality = 0.00: HB3 ASP 30 - QE MET 68 poor 15 100 55 27 2.7-11.6 8446/1995=9, 1.8/8422=7...(6) HE2 LYS 34 - QE MET 68 poor 10 87 55 21 3.7-15.0 2760=5, 8446/1995=4...(9) HE3 LYS 34 - QE MET 68 poor 10 93 50 21 3.7-14.9 1.8/2760=4, ~8446=3...(8) HB2 TYR 27 - QE MET 68 far 0 95 0 - 8.4-13.3 HA2 GLY 78 - QE MET 68 far 0 99 0 - 8.6-11.3 HB3 TRP 88 - QE MET 68 far 0 100 0 - 9.2-12.5 Violated in 10 structures by 0.31 A. Peak 8451 from aliabs.peaks (3.68, 1.91, 15.03 ppm; 5.59 A): 2 out of 2 assignments used, quality = 0.78: HA2 GLY 94 + QE MET 68 OK 66 71 100 93 1.9-6.0 1.8/8421=50...(11) HA THR 92 + QE MET 68 OK 35 95 45 82 6.1-8.4 9061/8420=65...(9) Violated in 1 structures by 0.01 A. Peak 8454 from aliabs.peaks (8.57, 1.91, 15.03 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.71: H LEU 72 + QE MET 68 OK 71 71 100 100 1.5-3.4 4.2/8425=84, 3.4/8455=78...(26) Violated in 0 structures by 0.00 A. Peak 8455 from aliabs.peaks (8.30, 1.91, 15.03 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: H VAL 71 + QE MET 68 OK 81 81 100 100 3.3-5.0 4.0/8425=100...(19) H LEU 39 - QE MET 68 far 0 63 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 8457 from aliabs.peaks (6.93, 1.18, 23.77 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 112 + QD1 LEU 69 OK 100 100 100 100 1.8-5.2 8459/2.1=74, 4709/2.1=48...(21) QD TYR 112 - QD1 LEU 26 far 3 58 5 - 5.2-9.5 QD PHE 23 - QD1 LEU 26 far 2 49 5 - 4.7-9.7 QD PHE 23 - QD1 LEU 69 far 0 93 0 - 8.7-13.3 Violated in 5 structures by 0.15 A. Peak 8458 from aliabs.peaks (6.53, 1.18, 23.77 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: HZ3 TRP 88 + QD1 LEU 69 OK 97 100 100 98 1.6-4.5 2.4/9888=55, 2.5/9880=54...(14) HZ3 TRP 88 - QD1 LEU 26 far 0 57 0 - 5.8-11.6 Violated in 2 structures by 0.03 A. Peak 8459 from aliabs.peaks (6.94, 1.02, 26.03 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 112 + QD2 LEU 69 OK 99 99 100 100 1.5-4.4 8457/2.1=82, 4709/2.1=52...(21) QD PHE 23 - QD2 LEU 69 far 0 99 0 - 9.0-14.1 Violated in 2 structures by 0.03 A. Peak 8461 from aliabs.peaks (3.19, 1.18, 23.77 ppm; 5.36 A): 2 out of 12 assignments used, quality = 0.88: HA VAL 73 + QD1 LEU 69 OK 76 96 80 100 4.3-7.7 8985/9895=80...(28) HA LEU 39 + QD1 LEU 26 OK 47 52 95 95 3.7-7.2 3.8/10907=44, ~10759=35...(19) HD2 ARG 55 - QD1 LEU 26 far 8 50 15 - 5.9-13.9 HD3 ARG 55 - QD1 LEU 26 far 5 55 10 - 5.7-14.5 HB3 TYR 117 - QD1 LEU 69 far 0 65 0 - 7.0-11.1 HG3 MET 46 - QD1 LEU 26 far 0 32 0 - 7.2-11.3 HA LEU 39 - QD1 LEU 69 far 0 97 0 - 7.3-11.3 HB2 TRP 17 - QD1 LEU 26 far 0 31 0 - 7.7-18.4 HA VAL 73 - QD1 LEU 26 far 0 51 0 - 7.9-13.1 HG3 MET 46 - QD1 LEU 69 far 0 68 0 - 8.1-13.6 HD3 ARG 55 - QD1 LEU 69 far 0 99 0 - 9.7-15.7 HD2 ARG 140 - QD1 LEU 69 far 0 63 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 8462 from aliabs.peaks (3.83, 1.02, 26.03 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 66 + QD2 LEU 69 OK 95 96 100 99 1.7-5.1 4.0/8478=56, 8465/2.1=46...(17) HA THR 110 - QD2 LEU 69 far 0 98 0 - 5.8-8.3 HA ALA 104 - QD2 LEU 69 far 0 83 0 - 5.9-9.7 HD2 PRO 118 - QD2 LEU 69 far 0 60 0 - 7.7-12.9 HA GLN 133 - QD2 LEU 69 far 0 90 0 - 9.4-12.5 Violated in 2 structures by 0.06 A. Peak 8463 from aliabs.peaks (3.23, 1.02, 26.03 ppm; 5.54 A): 1 out of 11 assignments used, quality = 0.68: HB2 TYR 112 + QD2 LEU 69 OK 68 68 100 100 1.6-4.6 2.7/8459=98, ~8457=77...(22) HA VAL 73 - QD2 LEU 69 poor 20 65 30 - 5.2-8.5 HB3 TYR 117 - QD2 LEU 69 far 10 96 10 - 6.6-12.4 HA LEU 39 - QD2 LEU 69 far 9 63 15 - 5.5-10.8 HD3 ARG 124 - QD2 LEU 69 far 5 100 5 - 6.7-12.1 HG3 MET 46 - QD2 LEU 69 far 5 95 5 - 6.7-13.9 HD2 ARG 55 - QD2 LEU 69 far 0 68 0 - 9.0-14.3 HD2 ARG 140 - QD2 LEU 69 far 0 97 0 - 9.1-12.9 HD3 ARG 140 - QD2 LEU 69 far 0 97 0 - 9.5-13.1 HD2 ARG 89 - QD2 LEU 69 far 0 81 0 - 9.7-13.8 HD3 ARG 89 - QD2 LEU 69 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8464 from aliabs.peaks (3.37, 1.02, 26.03 ppm; 5.35 A): 2 out of 3 assignments used, quality = 0.75: HD2 PRO 57 + QD2 LEU 69 OK 50 99 90 56 3.8-7.2 8521/8478=29...(9) HD3 PRO 57 + QD2 LEU 69 OK 50 100 85 59 4.8-8.1 8521/8478=27...(9) HB3 PHE 38 - QD2 LEU 69 far 3 65 5 - 6.0-13.4 Violated in 5 structures by 0.19 A. Peak 8465 from aliabs.peaks (3.82, 1.18, 23.77 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.93: HA LEU 66 + QD1 LEU 69 OK 88 89 100 99 1.6-4.8 8462/2.1=75, 1881/3.2=43...(19) HA LEU 66 + QD1 LEU 26 OK 43 45 95 100 1.9-5.9 2.8/10875=45, ~11443=44...(28) HA THR 110 - QD1 LEU 69 far 0 100 0 - 5.8-8.9 HA ALA 104 - QD1 LEU 69 far 0 71 0 - 6.1-9.9 HA ALA 104 - QD1 LEU 26 far 0 34 0 - 9.6-14.6 HB2 SER 127 - QD1 LEU 69 far 0 76 0 - 9.7-13.8 HA GLN 133 - QD1 LEU 69 far 0 81 0 - 9.9-13.6 Violated in 1 structures by 0.01 A. Peak 8468 from aliabs.peaks (0.78, 4.01, 58.18 ppm; 3.43 A): 5 out of 16 assignments used, quality = 1.00: QG2 VAL 73 + HA LEU 69 OK 97 100 100 97 2.1-4.2 8573=46, 2179/6753=33...(23) QD2 LEU 72 + HA LEU 69 OK 75 93 85 95 1.9-5.9 2.1/9957=28...(33) QD2 LEU 95 + HA LEU 69 OK 72 83 90 97 1.5-5.4 2.1/9066=53, 9930/2.9=32...(35) QD1 LEU 72 + HA LEU 69 OK 33 99 35 95 4.2-6.0 9957=32, 2149/6736=23...(30) QD2 LEU 108 + HA LEU 69 OK 25 87 35 84 2.0-6.8 3.2/10963=38, 9257=17...(21) QD1 LEU 108 - HA LEU 69 poor 20 96 25 82 4.6-6.9 3.2/10963=38...(18) QD1 ILE 136 - HA LYS 114 far 3 68 5 - 4.3-6.9 QD1 LEU 79 - HA LEU 69 far 0 78 0 - 5.2-9.1 QG2 THR 74 - HA LEU 69 far 0 76 0 - 5.9-9.6 QD1 LEU 79 - HA LYS 114 far 0 46 0 - 7.3-9.0 QG2 THR 74 - HA GLU 122 far 0 72 0 - 7.6-10.2 QD2 LEU 108 - HA LYS 114 far 0 52 0 - 8.8-11.8 QD1 ILE 136 - HA LEU 69 far 0 100 0 - 9.1-11.4 QD1 LEU 79 - HA GLU 122 far 0 74 0 - 9.4-12.2 QG2 VAL 73 - HA LYS 114 far 0 67 0 - 9.6-11.4 QD1 LEU 108 - HA LYS 114 far 0 61 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8469 from aliabs.peaks (0.79, 1.38, 41.39 ppm; 5.11 A): 7 out of 10 assignments used, quality = 1.00: QD2 LEU 95 + HB2 LEU 69 OK 98 98 100 100 1.7-5.8 9930/4.0=71, ~9072=60...(36) QG2 VAL 73 + HB2 LEU 69 OK 92 92 100 100 4.3-5.7 8573/3.0=69, 8597/3.0=54...(28) QD2 LEU 72 + HB2 LEU 69 OK 79 100 80 99 3.7-7.3 ~9957=36, 11723/3.0=33...(34) QD1 LEU 108 + HB2 LEU 69 OK 64 76 85 100 3.8-7.4 ~10963=38, ~9257=26...(40) QD2 LEU 108 + HB2 LEU 69 OK 39 60 65 100 3.1-7.9 ~10963=38, 8477/3.2=23...(40) QD1 LEU 72 + HB2 LEU 69 OK 34 87 40 99 5.9-7.8 9957/3.0=43, ~11723=23...(35) QD1 LEU 79 + HB2 LEU 69 OK 29 97 35 86 5.6-9.7 ~8472=19, 8471/3.0=19...(15) QG2 THR 74 - HB2 LEU 69 far 0 96 0 - 6.9-10.9 QD2 LEU 126 - HB2 LEU 69 far 0 85 0 - 7.6-12.2 QD1 ILE 136 - HB2 LEU 69 far 0 96 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 8470 from aliabs.peaks (0.80, 1.90, 41.39 ppm; 4.67 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB3 LEU 69 OK 99 99 100 100 1.9-6.2 9930/4.0=68, ~9066=48...(40) QD1 LEU 95 + HB3 LEU 69 OK 60 71 85 100 1.7-6.9 9066/3.0=45, ~8469=33...(38) QD2 LEU 72 + HB3 LEU 69 OK 60 93 65 99 4.0-7.8 ~9957=30, 11723/3.0=28...(38) QD1 LEU 79 + HB3 LEU 69 OK 34 99 40 86 4.2-8.6 8720/8939=27...(18) QG2 THR 74 - HB3 LEU 69 far 0 100 0 - 6.4-10.9 HG LEU 42 - HB3 LEU 69 far 0 81 0 - 6.8-13.5 QD2 LEU 126 - HB3 LEU 69 far 0 100 0 - 8.0-12.7 QD1 ILE 136 - HB3 LEU 69 far 0 60 0 - 8.5-11.5 Violated in 1 structures by 0.01 A. Peak 8471 from aliabs.peaks (0.78, 1.86, 26.80 ppm; 4.34 A): 6 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HG LEU 69 OK 100 100 100 100 3.1-5.1 8597=69, 8573/3.7=53...(29) QD2 LEU 95 + HG LEU 69 OK 70 83 85 99 3.5-7.2 ~9072=33, ~9893=33...(30) QD1 LEU 108 + HG LEU 69 OK 62 96 65 99 3.6-7.9 ~3504=26, ~8473=25...(31) QD2 LEU 108 + HG LEU 69 OK 56 87 65 99 2.6-6.6 3504/2.1=30, 8597=24...(33) QD1 LEU 79 + HG LEU 69 OK 43 78 65 84 3.6-8.4 8719/8460=34...(18) QD2 LEU 72 + HG LEU 69 OK 25 93 35 76 4.3-8.3 11723/3.7=22...(19) QG2 THR 74 - HG LEU 69 far 0 76 0 - 6.0-10.6 QD1 LEU 72 - HG LEU 69 far 0 99 0 - 6.4-8.7 QD1 ILE 136 - HG LEU 69 far 0 100 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 8472 from aliabs.peaks (0.63, 1.86, 26.80 ppm; 6.80 A): 5 out of 6 assignments used, quality = 1.00: QD2 LEU 79 + HG LEU 69 OK 96 97 100 100 4.3-7.7 8717/8460=90...(20) QD1 LEU 66 + HG LEU 69 OK 73 73 100 100 2.8-5.4 8478/2.1=89...(19) QD2 LEU 64 + HG LEU 69 OK 63 63 100 100 2.3-5.8 8478/2.1=79...(23) QD1 ILE 56 + HG LEU 69 OK 52 76 95 72 5.1-9.0 10918/3.0=25...(16) QD1 LEU 126 + HG LEU 69 OK 27 78 70 50 5.8-10.7 9308/8460=14...(8) QD1 LEU 132 - HG LEU 69 poor 15 73 75 27 7.0-9.7 9319/2029=11...(4) Violated in 0 structures by 0.00 A. Peak 8473 from aliabs.peaks (0.75, 1.18, 23.77 ppm; 2.65 A): 3 out of 11 assignments used, quality = 0.95: QG2 VAL 73 + QD1 LEU 69 OK 70 87 85 94 1.6-4.8 8595=36, 8593/9895=19...(26) QD2 LEU 108 + QD1 LEU 69 OK 67 100 80 84 1.6-5.5 3504=24, 8477/2.1=17...(28) QD1 LEU 108 + QD1 LEU 69 OK 50 97 60 85 2.5-5.8 3.2/9894=17...(28) QD1 LEU 72 - QD1 LEU 69 far 0 92 0 - 4.6-8.0 QD2 LEU 108 - QD1 LEU 26 far 0 57 0 - 4.7-11.5 QD1 LEU 72 - QD1 LEU 26 far 0 48 0 - 4.8-10.2 QG2 VAL 73 - QD1 LEU 26 far 0 44 0 - 5.5-9.7 QD1 ILE 136 - QD1 LEU 69 far 0 81 0 - 6.3-9.7 QD1 LEU 87 - QD1 LEU 69 far 0 60 0 - 6.4-9.8 QD1 LEU 108 - QD1 LEU 26 far 0 53 0 - 6.9-10.6 QD1 ILE 136 - QD1 LEU 26 far 0 40 0 - 9.6-14.0 Violated in 5 structures by 0.16 A. Peak 8474 from aliabs.peaks (0.61, 1.18, 23.77 ppm; 4.19 A): 3 out of 8 assignments used, quality = 0.99: QD1 LEU 66 + QD1 LEU 69 OK 98 99 100 99 1.8-5.0 8478/2.1=77, 9890/3.2=38...(22) QD1 LEU 66 + QD1 LEU 26 OK 55 55 100 100 3.1-5.0 10911/2.1=49, ~11466=45...(35) QD2 LEU 79 + QD1 LEU 69 OK 37 65 65 86 2.9-7.5 8717/8457=32...(18) QD1 LEU 132 - QD1 LEU 69 far 15 99 15 - 5.4-8.9 QG1 VAL 71 - QD1 LEU 26 far 5 47 10 - 5.6-9.0 QG1 VAL 71 - QD1 LEU 69 far 0 90 0 - 5.9-8.3 QD2 LEU 79 - QD1 LEU 26 far 0 31 0 - 7.3-10.5 QD1 LEU 132 - QD1 LEU 26 far 0 55 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 8477 from aliabs.peaks (0.75, 1.02, 26.03 ppm; 3.12 A): 3 out of 6 assignments used, quality = 0.95: QD2 LEU 108 + QD2 LEU 69 OK 72 97 80 92 1.7-5.7 8473/2.1=27, 3.2/2049=20...(31) QG2 VAL 73 + QD2 LEU 69 OK 62 73 90 94 2.3-5.1 8473/2.1=28, 8597/2.1=20...(26) QD1 LEU 108 + QD2 LEU 69 OK 56 90 70 89 2.1-5.9 8473/2.1=20, 3.2/2049=20...(29) QD1 ILE 136 - QD2 LEU 69 far 0 65 0 - 5.1-8.5 QD1 LEU 72 - QD2 LEU 69 far 0 81 0 - 5.9-8.1 QD1 LEU 87 - QD2 LEU 69 far 0 76 0 - 6.8-10.8 Violated in 13 structures by 0.28 A. Peak 8478 from aliabs.peaks (0.62, 1.02, 26.03 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.70: QD1 LEU 66 + QD2 LEU 69 OK 70 85 95 87 1.7-4.9 4.0/8462=27, 9889=25...(27) QD2 LEU 79 - QD2 LEU 69 poor 18 90 20 - 4.1-6.5 QD1 ILE 56 - QD2 LEU 69 poor 8 63 40 32 2.6-6.4 1876/8462=12...(11) QD1 LEU 126 - QD2 LEU 69 far 0 65 0 - 5.2-10.1 QD1 LEU 132 - QD2 LEU 69 far 0 85 0 - 5.5-8.1 QG1 VAL 71 - QD2 LEU 69 far 0 65 0 - 6.5-8.1 Violated in 5 structures by 0.18 A. Peak 8479 from aliabs.peaks (1.00, 4.35, 62.26 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 116 + HA TYR 70 OK 98 98 100 100 2.5-5.0 9371=78, 9399/2.9=65...(24) QD2 LEU 69 + HA TYR 70 OK 67 76 90 98 2.4-5.8 ~6707=36, 2.1/9932=30...(17) QD1 LEU 29 - HA TYR 70 far 0 85 0 - 6.2-10.8 HG12 ILE 136 - HA TYR 70 far 0 100 0 - 9.7-12.1 QG2 THR 51 - HA TYR 70 far 0 63 0 - 9.8-12.0 Violated in 2 structures by 0.00 A. Peak 8480 from aliabs.peaks (0.78, 4.35, 62.26 ppm; 4.59 A): 5 out of 11 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 70 OK 99 99 100 100 1.9-4.4 2.1/2060=71, 8574=64...(17) QD1 LEU 79 + HA TYR 70 OK 83 87 100 96 2.7-5.8 8719/8491=48...(24) QG2 THR 74 + HA TYR 70 OK 58 85 75 91 3.4-7.0 4.0/6771=50, 8761=32...(16) QD2 LEU 72 + HA TYR 70 OK 33 97 40 85 4.7-7.5 2148/6754=51...(11) QD2 LEU 126 + HA TYR 70 OK 24 68 65 53 4.5-8.8 8761=16, 2196/6771=16...(13) QD2 LEU 95 - HA TYR 70 poor 17 90 35 52 4.3-8.9 8481/2.9=17, 8468/4.9=16...(9) QD1 LEU 72 - HA TYR 70 far 14 97 15 - 5.8-8.1 QD2 LEU 108 - HA TYR 70 far 12 78 15 - 5.0-8.8 QD1 LEU 108 - HA TYR 70 far 0 90 0 - 6.4-9.2 QD1 ILE 136 - HA TYR 70 far 0 100 0 - 7.2-9.2 QG1 VAL 80 - HA TYR 70 far 0 68 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 8484 from aliabs.peaks (0.99, 3.15, 38.83 ppm; 5.00 A): 2 out of 7 assignments used, quality = 0.97: QD1 LEU 116 + HB2 TYR 70 OK 93 93 100 100 1.8-5.1 9373=89, 2.1/9376=83...(23) QD2 LEU 69 + HB2 TYR 70 OK 49 63 85 91 2.9-6.7 4.8/6711=65, 8479/3.0=32...(8) QD1 LEU 29 - HB2 TYR 70 far 14 93 15 - 5.5-10.7 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 7.6-13.6 HG3 ARG 35 - HB2 TYR 70 far 0 60 0 - 7.6-14.1 QG2 THR 51 - HB2 TYR 70 far 0 76 0 - 8.9-12.8 HG12 ILE 136 - HB2 TYR 70 far 0 97 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 8485 from aliabs.peaks (0.99, 2.73, 38.83 ppm; 6.26 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 116 + HB3 TYR 70 OK 93 93 100 100 1.6-4.4 9373/1.8=90, 9371/3.0=87...(27) QD2 LEU 69 + HB3 TYR 70 OK 62 63 100 99 2.4-5.7 4.8/6712=88, 8479/3.0=39...(15) QD1 LEU 29 + HB3 TYR 70 OK 28 93 50 60 5.5-10.7 8517/8504=31...(7) HG3 ARG 35 - HB3 TYR 70 far 6 60 10 - 7.0-13.7 HB2 LEU 39 - HB3 TYR 70 far 5 96 5 - 7.4-13.6 QG2 THR 51 - HB2 ASN 54 far 2 38 5 - 7.6-11.4 QG2 THR 51 - HB3 TYR 70 far 0 76 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 8491 from aliabs.peaks (6.93, 4.35, 62.26 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + HA TYR 70 OK 100 100 100 100 2.0-4.4 2.2/8492=72...(15) Violated in 0 structures by 0.00 A. Peak 8492 from aliabs.peaks (6.84, 4.35, 62.26 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 67 - HA TYR 70 poor 20 99 20 - 6.2-7.9 HZ2 TRP 88 - HA TYR 70 poor 18 99 30 60 6.0-8.6 9977/8480=31...(7) H LYS 76 - HA TYR 70 far 0 65 0 - 7.3-9.0 Violated in 20 structures by 1.07 A. Peak 8496 from aliabs.peaks (0.77, 2.98, 66.89 ppm; 4.19 A): 5 out of 17 assignments used, quality = 0.99: QG2 THR 74 + HA VAL 71 OK 70 71 100 99 1.7-4.9 3.0/8503=76, 4.0/6772=54...(18) QD1 LEU 72 + HA VAL 71 OK 65 100 65 100 3.9-6.9 2149/3.6=65...(33) QD2 LEU 72 + HA VAL 71 OK 59 90 65 100 4.4-7.1 2141/3.6=58, ~10171=38...(33) QG2 VAL 73 + HA VAL 71 OK 56 100 60 94 4.2-6.7 9925/3.6=56...(12) QG2 VAL 73 + HA VAL 82 OK 46 58 80 100 4.0-5.9 11036/2.4=83...(34) QD1 LEU 79 - HA VAL 82 poor 9 35 25 - 5.3-6.8 QD2 LEU 95 - HA VAL 71 far 0 78 0 - 5.9-9.8 QD1 LEU 79 - HA VAL 71 far 0 73 0 - 6.2-8.4 QD2 LEU 108 - HA VAL 82 far 0 47 0 - 6.7-9.3 QD1 LEU 108 - HA VAL 82 far 0 53 0 - 6.8-9.1 QD2 LEU 72 - HA VAL 82 far 0 47 0 - 7.5-9.6 QD1 LEU 72 - HA VAL 82 far 0 57 0 - 7.5-10.4 QG2 THR 74 - HA VAL 82 far 0 34 0 - 7.7-8.9 QD2 LEU 108 - HA VAL 71 far 0 90 0 - 7.7-11.5 QD2 LEU 95 - HA VAL 82 far 0 38 0 - 7.9-13.1 QD1 ILE 136 - HA VAL 82 far 0 58 0 - 8.1-10.9 QD1 LEU 108 - HA VAL 71 far 0 97 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 8497 from aliabs.peaks (1.26, 2.98, 66.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.37: HB3 LEU 87 + HA VAL 82 OK 37 37 100 100 2.7-5.3 1.8/8886=100...(39) HB2 LEU 132 - HA VAL 82 far 0 56 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8501 from aliabs.peaks (3.14, 2.98, 66.89 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.36: HB2 TYR 70 + HA VAL 71 OK 36 99 40 90 3.9-5.4 6724/2.9=46...(13) HA LEU 79 - HA VAL 82 far 0 58 0 - 5.2-6.5 HA LEU 79 - HA VAL 71 far 0 100 0 - 6.0-9.0 HA VAL 80 - HA VAL 82 far 0 54 0 - 6.6-7.1 HD2 ARG 109 - HA VAL 82 far 0 29 0 - 7.8-10.8 HD2 ARG 145 - HA VAL 82 far 0 34 0 - 8.4-26.8 HD3 ARG 145 - HA VAL 82 far 0 35 0 - 8.5-27.6 HB3 ASN 96 - HA VAL 71 far 0 73 0 - 9.3-17.3 Violated in 20 structures by 1.36 A. Peak 8502 from aliabs.peaks (3.84, 2.98, 66.89 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.94: HA MET 68 + HA VAL 71 OK 83 83 100 100 4.5-5.7 8506/2080=92...(24) HA LEU 72 + HA VAL 71 OK 68 68 100 100 4.7-4.9 4.9=100 HA LEU 66 - HA VAL 71 far 0 100 0 - 7.3-9.5 HB2 SER 127 - HA VAL 71 far 0 100 0 - 8.0-13.3 HA LEU 72 - HA VAL 82 far 0 32 0 - 8.8-10.3 HB2 SER 127 - HA VAL 82 far 0 57 0 - 9.8-11.7 HA LYS 36 - HA VAL 71 far 0 83 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 8504 from aliabs.peaks (2.75, 0.25, 22.30 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.82: HB3 TYR 70 + QG2 VAL 71 OK 82 83 100 99 3.2-5.0 1.8/8505=65...(20) HB2 PHE 38 - QG2 VAL 71 poor 17 87 20 - 5.2-9.4 HB3 GLU 120 - QG2 VAL 71 far 8 76 10 - 4.2-9.0 HB2 ASN 96 - QG2 VAL 71 far 0 100 0 - 8.1-13.2 HE3 LYS 76 - QG2 VAL 71 far 0 95 0 - 8.8-10.8 HB2 ASP 41 - QG2 VAL 71 far 0 73 0 - 9.5-14.0 HG3 MET 113 - QG2 VAL 71 far 0 100 0 - 9.6-13.3 HE2 LYS 76 - QG2 VAL 71 far 0 99 0 - 9.8-11.2 HB3 ASP 40 - QG2 VAL 71 far 0 100 0 - 9.9-14.3 Violated in 18 structures by 0.43 A. Peak 8505 from aliabs.peaks (3.13, 0.25, 22.30 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.87: HB2 TYR 70 + QG2 VAL 71 OK 87 87 100 100 3.2-5.1 1.8/8504=90...(15) HA LEU 79 - QG2 VAL 71 far 0 97 0 - 7.1-9.2 HB3 ASN 96 - QG2 VAL 71 far 0 95 0 - 7.2-14.3 HA TYR 119 - QG2 VAL 71 far 0 71 0 - 8.1-11.1 Violated in 10 structures by 0.11 A. Peak 8506 from aliabs.peaks (3.84, 0.25, 22.30 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.82: HA MET 68 + QG2 VAL 71 OK 82 83 100 99 2.0-4.0 8439=55, 6719/2092=43...(28) HA LEU 72 - QG2 VAL 71 far 0 68 0 - 5.3-5.3 HA LEU 66 - QG2 VAL 71 far 0 100 0 - 5.8-7.4 HA LYS 36 - QG2 VAL 71 far 0 83 0 - 6.0-12.5 HB2 SER 127 - QG2 VAL 71 far 0 100 0 - 8.4-13.1 Violated in 8 structures by 0.16 A. Peak 8507 from aliabs.peaks (4.18, 0.25, 22.30 ppm; 4.79 A): 2 out of 9 assignments used, quality = 0.74: HA PHE 67 + QG2 VAL 71 OK 65 65 100 100 2.2-4.4 3.7/8524=72, 4.9/8506=62...(24) HA GLU 120 + QG2 VAL 71 OK 26 96 65 42 4.5-7.3 4765/11641=11...(8) HA3 GLY 125 - QG2 VAL 71 far 4 78 5 - 5.4-10.5 HA LEU 126 - QG2 VAL 71 far 0 65 0 - 6.4-10.7 HA CYS 121 - QG2 VAL 71 far 0 100 0 - 6.8-9.9 HA PHE 38 - QG2 VAL 71 far 0 99 0 - 6.8-10.9 HA LYS 76 - QG2 VAL 71 far 0 83 0 - 9.1-10.4 HA LEU 64 - QG2 VAL 71 far 0 100 0 - 9.7-11.6 HA TRP 88 - QG2 VAL 71 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8508 from aliabs.peaks (3.86, 0.59, 20.28 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HA MET 68 + QG1 VAL 71 OK 100 100 100 100 3.1-4.1 8438=78, 8506/2.1=76...(32) HA LEU 72 + QG1 VAL 71 OK 100 100 100 100 2.7-3.2 2.9/2103=56...(28) HA LEU 66 - QG1 VAL 71 far 0 73 0 - 7.6-8.8 HA LYS 36 - QG1 VAL 71 far 0 100 0 - 7.9-14.9 HB2 SER 127 - QG1 VAL 71 far 0 87 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 8510 from aliabs.peaks (3.98, 0.59, 20.28 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 4.5-5.6 2225/8632=88...(11) HA LEU 69 + QG1 VAL 71 OK 62 73 85 99 5.9-6.8 4.9/8438=59, 3.6/9907=55...(15) HA3 GLY 94 - QG1 VAL 71 poor 17 68 25 - 6.1-8.6 HB3 SER 127 - QG1 VAL 71 far 0 96 0 - 8.9-12.9 Violated in 6 structures by 0.03 A. Peak 8512 from aliabs.peaks (2.30, 0.59, 20.28 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLU 75 + QG1 VAL 71 OK 97 97 100 100 2.7-4.4 8643=84, 1.8/8632=82...(16) HG3 GLU 120 - QG1 VAL 71 far 5 97 5 - 5.0-10.1 HG2 GLU 120 - QG1 VAL 71 far 5 90 5 - 5.3-10.8 HG2 GLU 90 - QG1 VAL 71 far 0 68 0 - 7.4-11.4 HG3 GLU 81 - QG1 VAL 71 far 0 99 0 - 9.1-11.9 Violated in 6 structures by 0.11 A. Peak 8513 from aliabs.peaks (2.19, 0.59, 20.28 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.95: HG2 GLU 75 + QG1 VAL 71 OK 95 95 100 100 2.7-4.9 8632=89, 1.8/8512=79...(17) HB2 GLN 25 - QG1 VAL 71 far 0 95 0 - 9.6-14.4 Violated in 1 structures by 0.04 A. Peak 8514 from aliabs.peaks (1.91, 0.59, 20.28 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: QE MET 68 + QG1 VAL 71 OK 100 100 100 100 1.8-3.2 8425=99, 8426/2.1=73...(27) HB3 LYS 24 - QG1 VAL 71 far 0 92 0 - 6.0-13.6 HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.0-8.3 HB3 LYS 93 - QG1 VAL 71 far 0 78 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 8515 from aliabs.peaks (0.78, 0.59, 20.28 ppm; 3.19 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 72 + QG1 VAL 71 OK 93 98 95 100 1.8-4.8 10171=53, 2149/2103=39...(39) QD2 LEU 72 + QG1 VAL 71 OK 81 96 85 100 2.0-5.2 2.1/10171=49...(38) QG2 THR 74 + QG1 VAL 71 OK 44 81 60 90 3.1-5.9 3.0/8509=24, 4.3/8623=19...(26) QD2 LEU 126 - QG1 VAL 71 poor 16 63 25 - 3.9-7.5 QD2 LEU 95 - QG1 VAL 71 far 0 87 0 - 4.9-7.8 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 4.9-6.5 QD2 LEU 108 - QG1 VAL 71 far 0 83 0 - 6.9-10.6 QD1 LEU 79 - QG1 VAL 71 far 0 83 0 - 6.9-8.9 QD1 LEU 108 - QG1 VAL 71 far 0 93 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 8516 from aliabs.peaks (0.79, 0.25, 22.30 ppm; 3.45 A): 3 out of 9 assignments used, quality = 0.92: QD2 LEU 72 + QG2 VAL 71 OK 65 100 65 100 3.7-6.4 2141/2097=50, ~10171=35...(33) QG2 THR 74 + QG2 VAL 71 OK 53 96 60 93 3.2-5.8 3.0/8507=25, 4.0/8602=25...(23) QD1 LEU 72 + QG2 VAL 71 OK 52 87 60 99 3.4-6.6 10171/2.1=39...(33) QD2 LEU 126 - QG2 VAL 71 poor 15 85 45 40 3.4-6.8 2196/8602=10, 10999=9...(9) QD2 LEU 95 - QG2 VAL 71 far 5 98 5 - 4.9-7.6 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 4.9-6.8 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 6.5-8.4 QD2 LEU 108 - QG2 VAL 71 far 0 60 0 - 7.2-10.6 QD1 LEU 108 - QG2 VAL 71 far 0 76 0 - 8.7-10.5 Violated in 8 structures by 0.11 A. Peak 8517 from aliabs.peaks (0.99, 0.25, 22.30 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 116 + QG2 VAL 71 OK 93 93 100 100 4.8-6.4 2.1/11092=82...(17) QD1 LEU 29 + QG2 VAL 71 OK 90 93 100 97 4.2-6.4 8071/2097=57...(17) QD2 LEU 69 - QG2 VAL 71 poor 16 63 25 - 5.4-7.4 HG3 ARG 35 - QG2 VAL 71 poor 15 60 25 - 3.0-10.1 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 7.9-12.2 Violated in 4 structures by 0.03 A. Peak 8518 from aliabs.peaks (1.16, 0.25, 22.30 ppm; 4.77 A): 2 out of 5 assignments used, quality = 0.73: QD1 LEU 69 + QG2 VAL 71 OK 48 78 70 87 4.9-7.3 6708/8522=32...(13) HB2 LEU 72 + QG2 VAL 71 OK 48 73 65 100 5.3-6.7 3.4/2097=82, ~10171=51...(40) HG2 LYS 76 - QG2 VAL 71 far 0 99 0 - 7.6-8.7 HG LEU 64 - QG2 VAL 71 far 0 99 0 - 8.4-11.0 QG2 THR 92 - QG2 VAL 71 far 0 100 0 - 8.5-10.1 Violated in 19 structures by 0.60 A. Peak 8520 from aliabs.peaks (1.92, 0.25, 22.30 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: QE MET 68 + QG2 VAL 71 OK 100 100 100 100 2.2-3.7 8426=99, 8425/2.1=85...(27) HB3 LEU 69 - QG2 VAL 71 far 0 93 0 - 5.5-7.8 HB3 LYS 24 - QG2 VAL 71 far 0 81 0 - 6.3-12.6 HB3 LYS 93 - QG2 VAL 71 far 0 63 0 - 8.4-13.4 HB2 PRO 118 - QG2 VAL 71 far 0 97 0 - 9.7-13.2 Violated in 3 structures by 0.01 A. Peak 8521 from aliabs.peaks (3.35, 0.60, 21.23 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.97: HD2 PRO 57 + QD1 LEU 66 OK 89 90 100 98 2.3-4.9 2.3/10423=67...(20) HD3 PRO 57 + QD1 LEU 66 OK 74 76 100 98 2.1-5.4 2.3/10423=67...(18) HB3 PHE 38 - QD1 LEU 66 far 10 100 10 - 5.2-10.4 HD3 ARG 109 - QD1 LEU 66 far 0 78 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 8522 from aliabs.peaks (7.50, 0.25, 22.30 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG2 VAL 71 OK 100 100 100 100 3.8-4.5 8483=100, 6722/2092=78...(23) Violated in 12 structures by 0.09 A. Peak 8523 from aliabs.peaks (7.07, 0.25, 22.30 ppm; 3.50 A): 3 out of 3 assignments used, quality = 1.00: QD TYR 70 + QG2 VAL 71 OK 94 99 100 95 1.7-4.9 2.6/8504=46, 2.6/8505=39...(17) QE PHE 67 + QG2 VAL 71 OK 84 89 100 95 1.7-4.0 2.2/8524=59, 2.2/8525=43...(20) H MET 68 + QG2 VAL 71 OK 68 68 100 100 3.7-4.9 2.9/8506=62, 4.8/8524=29...(33) Violated in 0 structures by 0.00 A. Peak 8524 from aliabs.peaks (6.83, 0.25, 22.30 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 67 + QG2 VAL 71 OK 96 97 100 98 1.5-3.6 8414/8426=51...(20) H LYS 76 - QG2 VAL 71 far 0 98 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 8525 from aliabs.peaks (6.97, 0.25, 22.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.43: QD PHE 38 + QG2 VAL 71 OK 43 100 55 79 2.9-7.2 2.2/11641=28...(12) HE21 GLN 25 - QG2 VAL 71 far 0 71 0 - 8.8-13.5 QE PHE 43 - QG2 VAL 71 far 0 97 0 - 8.9-12.3 Violated in 19 structures by 1.43 A. Peak 8527 from aliabs.peaks (7.06, 0.59, 20.28 ppm; 5.51 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 67 + QG1 VAL 71 OK 99 99 100 100 1.8-4.5 ~8524=79, ~8524=78...(17) QD TYR 70 + QG1 VAL 71 OK 87 87 100 100 4.1-6.5 5.0/6731=76, ~8504=69...(18) Violated in 0 structures by 0.00 A. Peak 8528 from aliabs.peaks (6.96, 0.59, 20.28 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.80: QD PHE 38 + QG1 VAL 71 OK 80 96 85 99 5.5-9.5 8525/2.1=90, ~11641=69...(6) QD PHE 23 - QG1 VAL 71 far 8 85 10 - 7.4-15.0 Violated in 16 structures by 0.72 A. Peak 8529 from aliabs.peaks (6.78, 0.59, 20.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.77: QE TYR 112 + QG1 VAL 71 OK 77 92 90 93 6.1-8.8 8489/9907=66...(8) Violated in 11 structures by 0.42 A. Peak 8534 from aliabs.peaks (0.33, 1.81, 42.88 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 91 + HB3 LEU 72 OK 97 97 100 100 1.7-4.3 8541/3.1=90, 8542/3.2=90...(43) QD2 LEU 42 - HB3 LEU 72 far 0 87 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 8535 from aliabs.peaks (0.93, 1.81, 42.88 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.95: QG2 ILE 91 + HB3 LEU 72 OK 83 83 100 100 1.5-3.2 8536/1.8=100...(61) HB2 LEU 108 + HB3 LEU 72 OK 55 100 85 64 7.1-9.7 10963/2009=23...(10) QD2 LEU 29 + HB3 LEU 72 OK 34 100 40 86 4.2-13.0 ~8071=78, ~8531=13...(6) QG1 VAL 63 - HB3 LEU 72 far 0 99 0 - 9.9-14.6 QG2 VAL 63 - HB3 LEU 72 far 0 60 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 8536 from aliabs.peaks (0.93, 1.18, 42.88 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.83: QG2 ILE 91 + HB2 LEU 72 OK 83 83 100 100 1.4-2.9 3.3/8537=69, 8535/1.8=51...(66) QD2 LEU 29 - HB2 LEU 72 far 15 100 15 - 5.1-12.1 HB2 LEU 108 - HB2 LEU 72 far 5 100 5 - 6.1-10.7 HB2 LEU 64 - HB2 LEU 72 far 0 99 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 8537 from aliabs.peaks (0.34, 1.18, 42.88 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 91 + HB2 LEU 72 OK 99 99 100 100 1.7-4.5 8542/3.2=87, 8541/3.1=86...(48) QD2 LEU 42 - HB2 LEU 72 far 0 95 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 8538 from aliabs.peaks (0.34, 3.87, 57.42 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LEU 72 OK 100 100 100 100 3.1-4.5 8990=100, 9002/2.9=71...(27) Violated in 1 structures by 0.00 A. Peak 8539 from aliabs.peaks (0.95, 3.87, 57.42 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 91 + HA LEU 72 OK 100 100 100 100 3.6-4.4 2989/8990=78...(34) QD2 LEU 29 - HA LEU 72 far 0 71 0 - 6.3-12.7 HB2 LEU 108 - HA LEU 72 far 0 83 0 - 8.9-12.6 HG3 ARG 35 - HA LEU 72 far 0 92 0 - 9.6-16.6 Violated in 0 structures by 0.00 A. Peak 8541 from aliabs.peaks (0.34, 0.77, 26.47 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 91 + QD1 LEU 72 OK 99 99 100 100 1.8-4.3 8542/2.1=70, 8977=41...(44) QD1 ILE 91 - QD1 LEU 108 poor 19 97 20 - 4.3-6.6 QD2 LEU 42 - QD1 LEU 72 far 0 95 0 - 8.4-12.0 QD2 LEU 42 - QD1 LEU 108 far 0 91 0 - 9.3-11.2 Violated in 15 structures by 0.24 A. Peak 8543 from aliabs.peaks (2.76, 0.79, 22.25 ppm; 3.95 A): 2 out of 41 assignments used, quality = 0.72: HG3 MET 113 + QD1 LEU 79 OK 64 68 95 100 1.9-5.5 8725/2.1=50, ~9326=48...(27) HB2 ASN 96 + QD2 LEU 95 OK 23 47 50 97 1.6-6.3 10123/3.9=38...(17) HE3 LYS 76 - QD1 LEU 79 far 11 75 15 - 4.3-9.7 HE3 LYS 76 - QD2 LEU 72 far 10 100 10 - 5.1-8.8 HE3 LYS 76 - QG2 THR 74 far 9 94 10 - 5.1-9.0 HE2 LYS 76 - QD2 LEU 72 far 5 100 5 - 4.0-8.3 HE2 LYS 76 - QD1 LEU 79 far 0 74 0 - 5.6-10.8 HE2 LYS 114 - QD1 LEU 79 far 0 75 0 - 5.7-10.4 HB3 TYR 119 - QG2 THR 74 far 0 71 0 - 5.9-11.3 HG3 MET 113 - QG1 VAL 80 far 0 42 0 - 6.1-8.4 HB2 ASN 96 - QD2 LEU 72 far 0 90 0 - 6.1-9.7 HE3 LYS 76 - QD2 LEU 95 far 0 58 0 - 6.2-12.2 HG3 MET 113 - QG2 THR 74 far 0 86 0 - 6.3-12.7 HB3 TYR 119 - QD2 LEU 126 far 0 46 0 - 6.3-10.3 HE2 LYS 76 - QG2 THR 74 far 0 93 0 - 6.3-9.4 HE3 LYS 76 - QG1 VAL 80 far 0 48 0 - 6.7-11.8 HG3 GLN 111 - QD2 LEU 95 far 0 35 0 - 6.7-12.2 HB3 TYR 119 - QD1 LEU 79 far 0 54 0 - 6.8-9.8 HB3 ASP 137 - QG1 VAL 80 far 0 48 0 - 6.8-8.5 HB2 ASN 96 - QD1 LEU 79 far 0 62 0 - 7.3-17.1 HB2 PHE 38 - QG2 THR 74 far 0 92 0 - 7.4-13.5 HG3 GLN 111 - QD1 LEU 79 far 0 48 0 - 7.4-11.0 HE3 LYS 76 - QD2 LEU 126 far 0 66 0 - 7.4-11.8 HE2 LYS 76 - QG1 VAL 80 far 0 47 0 - 7.5-12.0 HE2 LYS 76 - QD2 LEU 95 far 0 57 0 - 7.6-12.1 HB2 PHE 38 - QD2 LEU 126 far 0 64 0 - 7.7-15.2 HE2 LYS 76 - QD2 LEU 126 far 0 65 0 - 8.4-11.6 HG3 MET 113 - QD2 LEU 95 far 0 51 0 - 8.5-14.1 HE2 LYS 114 - QD2 LEU 95 far 0 57 0 - 8.6-16.9 HB2 PHE 38 - QD2 LEU 72 far 0 99 0 - 8.7-13.7 HG3 MET 113 - QD2 LEU 126 far 0 59 0 - 8.7-14.3 HB2 PHE 38 - QD2 LEU 95 far 0 56 0 - 8.7-12.2 HG3 GLN 111 - QD2 LEU 72 far 0 73 0 - 8.8-14.8 HE2 LYS 114 - QG1 VAL 80 far 0 48 0 - 8.8-14.1 HB3 ASP 137 - QD1 LEU 79 far 0 75 0 - 9.3-11.6 HB3 ASP 16 - QD2 LEU 95 far 0 45 0 - 9.4-19.3 HB2 ASN 96 - QG2 THR 74 far 0 80 0 - 9.6-17.2 HB2 PHE 38 - QD1 LEU 79 far 0 73 0 - 9.6-15.0 HE2 LYS 114 - QG2 THR 74 far 0 93 0 - 9.8-16.6 HB3 TYR 119 - QD2 LEU 95 far 0 40 0 - 9.8-15.3 HB3 TYR 119 - QD2 LEU 72 far 0 81 0 - 9.9-15.2 Violated in 9 structures by 0.20 A. Peak 8544 from aliabs.peaks (2.75, 0.77, 26.47 ppm; 5.18 A): 2 out of 14 assignments used, quality = 0.46: HE3 LYS 76 + QD1 LEU 72 OK 30 96 45 71 4.2-8.8 8983/8541=42, ~2310=12...(12) HE2 LYS 76 + QD1 LEU 72 OK 22 99 30 75 4.8-8.2 8983/8541=43, ~2310=12...(14) HB2 ASN 96 - QD1 LEU 108 poor 20 98 20 - 2.0-11.2 HE3 LYS 76 - QD1 LEU 108 far 14 92 15 - 5.9-9.4 HB3 TYR 70 - QD1 LEU 72 far 8 81 10 - 6.5-9.6 HB2 ASN 96 - QD1 LEU 72 far 5 100 5 - 6.5-10.0 HE2 LYS 76 - QD1 LEU 108 far 0 97 0 - 6.7-10.4 HE2 LYS 114 - QD1 LEU 108 far 0 90 0 - 6.9-12.6 HB3 TYR 70 - QD1 LEU 108 far 0 77 0 - 7.5-10.2 HG3 MET 113 - QD1 LEU 108 far 0 98 0 - 7.8-10.9 HB3 GLU 120 - QD1 LEU 72 far 0 73 0 - 7.9-12.3 HB2 PHE 38 - QD1 LEU 72 far 0 89 0 - 9.1-14.3 HB2 ASN 84 - QD1 LEU 108 far 0 67 0 - 9.6-13.2 HB3 GLU 120 - QD1 LEU 108 far 0 70 0 - 10.0-13.4 Violated in 15 structures by 1.04 A. Peak 8551 from aliabs.peaks (6.93, 0.12, 19.46 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + QG1 VAL 73 OK 100 100 100 100 2.8-4.9 8553/2.1=78, 8549/2.1=47...(22) Violated in 4 structures by 0.10 A. Peak 8552 from aliabs.peaks (6.82, 0.12, 19.46 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.1-5.0 8649/8585=59...(24) HZ2 TRP 88 + QG1 VAL 73 OK 81 83 100 98 3.2-4.9 ~8556=44, 4.3/9919=37...(20) QD PHE 67 - QG1 VAL 73 far 0 83 0 - 7.9-10.0 Violated in 1 structures by 0.00 A. Peak 8553 from aliabs.peaks (6.93, 0.77, 23.82 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 112 + QG2 VAL 73 OK 99 100 100 99 1.8-3.8 8551/2.1=63, 8549/2.1=40...(23) QD TYR 112 + QD2 LEU 108 OK 29 80 70 51 2.7-5.9 8457/8473=20...(10) QD PHE 23 - QD2 LEU 108 far 0 67 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 8554 from aliabs.peaks (6.83, 0.77, 23.82 ppm; 3.94 A): 3 out of 6 assignments used, quality = 0.99: HZ2 TRP 88 + QG2 VAL 73 OK 96 97 100 98 2.8-5.0 2.5/8556=66, 4.3/8555=45...(21) H LYS 76 + QG2 VAL 73 OK 73 98 75 99 5.1-5.6 8648=59, 6802/2180=49...(21) HZ2 TRP 88 + QD2 LEU 108 OK 39 75 60 86 3.0-6.3 5.0/10226=27...(21) QD PHE 67 - QG2 VAL 73 far 0 97 0 - 6.2-8.8 QD PHE 67 - QD2 LEU 108 far 0 75 0 - 7.4-11.9 H LYS 76 - QD2 LEU 108 far 0 76 0 - 8.0-10.8 Violated in 5 structures by 0.04 A. Peak 8555 from aliabs.peaks (6.54, 0.77, 23.82 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.96: HZ3 TRP 88 + QG2 VAL 73 OK 89 90 100 99 1.6-2.1 2.4/8556=69...(17) HZ3 TRP 88 + QD2 LEU 108 OK 63 67 95 100 2.5-5.7 9916/2.1=65...(28) QE TYR 117 - QG2 VAL 73 far 0 85 0 - 8.7-11.0 QE TYR 117 - QD2 LEU 108 far 0 62 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 8556 from aliabs.peaks (6.45, 0.77, 23.82 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.92: HH2 TRP 88 + QG2 VAL 73 OK 82 83 100 99 1.8-3.4 2.4/8555=81...(17) HH2 TRP 88 + QD2 LEU 108 OK 53 60 90 98 3.1-6.2 ~9916=45, ~9960=41...(22) Violated in 0 structures by 0.00 A. Peak 8558 from aliabs.peaks (8.34, 3.41, 66.33 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: H GLY 78 + HA THR 74 OK 100 100 100 100 1.8-2.7 8692=99, 8700/3.2=93...(20) H VAL 71 - HA THR 74 far 0 87 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 8561 from aliabs.peaks (8.35, 0.12, 19.46 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLY 78 + QG1 VAL 73 OK 95 95 100 100 2.8-4.9 8703=89, 3.0/8566=71...(14) H LEU 116 - QG1 VAL 73 far 0 73 0 - 7.7-9.9 Violated in 4 structures by 0.03 A. Peak 8562 from aliabs.peaks (8.81, 0.12, 19.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8563 from aliabs.peaks (10.67, 0.12, 19.46 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8564 from aliabs.peaks (7.21, 0.77, 23.82 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 27 - QD2 LEU 108 far 0 44 0 - 9.8-15.8 Violated in 20 structures by 8.45 A. Peak 8565 from aliabs.peaks (4.75, 0.12, 19.46 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 117 - QG1 VAL 73 poor 20 100 95 21 6.2-8.5 3887/8588=19 Violated in 12 structures by 0.46 A. Peak 8566 from aliabs.peaks (4.30, 0.12, 19.46 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.78: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 100 3.3-5.2 3.0/8561=69, 3.6/8562=64...(13) HA PRO 118 - QG1 VAL 73 far 0 100 0 - 6.0-10.1 HA LEU 95 - QG1 VAL 73 far 0 65 0 - 7.2-12.2 HA ARG 89 - QG1 VAL 73 far 0 100 0 - 8.4-10.5 Violated in 9 structures by 0.23 A. Peak 8567 from aliabs.peaks (4.18, 0.12, 19.46 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 73 OK 99 99 100 100 4.3-6.3 8931/10653=95...(17) HA LYS 76 + QG1 VAL 73 OK 73 73 100 100 6.0-6.9 3.6/8675=88, ~6802=73...(26) HA GLU 120 + QG1 VAL 73 OK 22 90 85 28 5.7-9.6 4299/10338=13...(5) HA3 GLY 125 - QG1 VAL 73 far 10 68 15 - 7.9-12.0 HA CYS 121 - QG1 VAL 73 lone 7 100 55 12 5.9-10.3 8618/8614=5, 8618/9948=2 HA PHE 67 - QG1 VAL 73 far 4 76 5 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 8568 from aliabs.peaks (3.68, 0.12, 19.46 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 73 OK 100 100 100 100 4.7-6.2 9988/10653=95...(13) HA THR 92 - QG1 VAL 73 poor 8 96 40 21 7.5-9.5 2997/9936=12, 10237/8567=9 HA2 GLY 94 - QG1 VAL 73 far 4 73 5 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 8569 from aliabs.peaks (3.40, 0.12, 19.46 ppm; 4.30 A): 2 out of 3 assignments used, quality = 0.99: HA THR 74 + QG1 VAL 73 OK 96 96 100 100 2.6-4.5 8604=87, 3.0/6778=72...(32) HB3 TYR 112 + QG1 VAL 73 OK 71 97 75 99 4.7-7.2 2.7/8551=75, ~8553=49...(15) HD2 PRO 98 - QG1 VAL 73 far 0 71 0 - 10.0-15.2 Violated in 1 structures by 0.00 A. Peak 8570 from aliabs.peaks (3.10, 0.12, 19.46 ppm; 3.37 A): 2 out of 8 assignments used, quality = 0.65: HA2 GLY 78 + QG1 VAL 73 OK 51 68 80 94 2.3-5.1 1.8/8566=47, 3.0/8561=45...(14) HA VAL 80 + QG1 VAL 73 OK 27 65 60 70 4.1-5.5 4.8/8715=28, 3.6/9920=11...(14) HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 5.1-9.4 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 6.7-8.8 HB3 ASN 96 - QG1 VAL 73 far 0 96 0 - 8.4-15.4 HA TYR 119 - QG1 VAL 73 far 0 100 0 - 8.4-11.8 HD3 ARG 145 - QG1 VAL 73 far 0 96 0 - 8.6-23.7 HD2 ARG 145 - QG1 VAL 73 far 0 97 0 - 9.4-23.2 Violated in 14 structures by 0.31 A. Peak 8571 from aliabs.peaks (4.08, 2.12, 30.80 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.87: HA VAL 53 + HB VAL 53 OK 74 74 100 100 2.2-3.0 3.0=100 HA PRO 52 + HB VAL 53 OK 50 51 100 98 4.2-5.7 10694/10489=40...(15) HA LEU 132 - HB VAL 73 far 0 100 0 - 8.5-10.7 HA GLU 90 - HB VAL 73 far 0 100 0 - 9.3-12.2 HB THR 110 - HB VAL 53 far 0 43 0 - 9.4-13.7 HA LYS 24 - HB VAL 53 far 0 37 0 - 9.6-18.8 HD3 PRO 118 - HB VAL 73 far 0 99 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 8573 from aliabs.peaks (3.99, 0.77, 23.82 ppm; 4.60 A): 2 out of 13 assignments used, quality = 0.95: HA LEU 69 + QG2 VAL 73 OK 90 90 100 100 2.1-4.2 6753/2179=56...(25) HA LEU 69 + QD2 LEU 108 OK 45 67 70 95 2.0-6.8 10963/3.2=54...(23) HB2 SER 103 - QD2 LEU 108 poor 5 60 35 24 5.4-9.2 7258/9237=8...(6) HA MET 113 - QG2 VAL 73 far 5 99 5 - 5.8-8.4 HB3 SER 103 - QD2 LEU 108 far 4 42 10 - 5.8-10.0 HA MET 113 - QD2 LEU 108 far 4 79 5 - 5.9-10.1 HA GLU 75 - QG2 VAL 73 far 0 97 0 - 7.2-7.7 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 7.8-10.6 HA VAL 63 - QD2 LEU 108 far 0 39 0 - 8.1-11.1 HA LYS 114 - QD2 LEU 108 far 0 77 0 - 8.8-11.8 HB3 SER 100 - QD2 LEU 108 far 0 60 0 - 9.4-12.1 HA LYS 114 - QG2 VAL 73 far 0 99 0 - 9.6-11.4 HB2 SER 103 - QG2 VAL 73 far 0 83 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8574 from aliabs.peaks (4.30, 0.77, 23.82 ppm; 4.64 A): 1 out of 9 assignments used, quality = 0.44: HA ARG 89 + QD2 LEU 108 OK 44 80 80 68 4.3-7.0 8947/9028=42...(6) HA LEU 95 - QG2 VAL 73 poor 16 65 25 - 4.6-10.1 HA3 GLY 78 - QG2 VAL 73 far 12 78 15 - 5.1-7.6 HA LEU 95 - QD2 LEU 108 far 5 46 10 - 3.7-10.6 HA ARG 89 - QG2 VAL 73 far 0 100 0 - 6.6-9.3 HA PRO 118 - QG2 VAL 73 far 0 100 0 - 7.0-11.6 HA SER 100 - QD2 LEU 108 far 0 80 0 - 8.0-11.7 HA ARG 140 - QD2 LEU 108 far 0 78 0 - 8.4-13.8 HA3 GLY 78 - QD2 LEU 108 far 0 56 0 - 9.1-12.9 Violated in 16 structures by 0.85 A. Peak 8576 from aliabs.peaks (2.75, 0.77, 23.82 ppm; 5.71 A): 4 out of 17 assignments used, quality = 1.00: HE2 LYS 76 + QG2 VAL 73 OK 95 100 100 96 4.3-7.0 8983/8593=50...(17) HE3 LYS 76 + QG2 VAL 73 OK 94 98 100 96 3.0-5.9 8983/8593=48...(18) HB3 TYR 70 + QG2 VAL 73 OK 73 73 100 100 4.1-6.2 3.0/8574=88, ~2060=61...(13) HG3 MET 113 + QG2 VAL 73 OK 24 100 40 59 5.3-8.6 9327/10174=27, 10191=21...(5) HB2 ASN 96 - QD2 LEU 108 poor 19 77 25 - 1.4-12.1 HE3 LYS 76 - QD2 LEU 108 poor 19 76 25 - 5.7-8.6 HB3 GLU 120 - QG2 VAL 73 poor 13 65 75 26 5.1-8.3 2055/8574=12...(3) HE2 LYS 76 - QD2 LEU 108 far 12 80 15 - 6.4-9.7 HB3 TYR 70 - QD2 LEU 108 poor 10 52 20 - 6.3-10.1 HB2 ASN 96 - QG2 VAL 73 far 10 99 10 - 5.9-13.1 HE2 LYS 114 - QD2 LEU 108 far 4 74 5 - 7.1-12.0 HG3 MET 113 - QD2 LEU 108 lone 1 80 30 2 5.7-10.6 HB3 TYR 119 - QG2 VAL 73 far 0 60 0 - 7.8-11.5 HE2 LYS 114 - QG2 VAL 73 far 0 97 0 - 7.9-11.9 HB2 ASN 84 - QG2 VAL 73 far 0 63 0 - 8.1-9.9 HB3 GLU 120 - QD2 LEU 108 far 0 46 0 - 8.1-12.2 HB2 ASN 84 - QD2 LEU 108 far 0 44 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 8582 from aliabs.peaks (0.33, 3.20, 65.90 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.89: QD1 ILE 91 + HA VAL 73 OK 89 89 100 100 1.6-2.8 8985=83, 8593/2180=63...(46) Violated in 0 structures by 0.00 A. Peak 8583 from aliabs.peaks (0.42, 3.20, 65.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 82 + HA VAL 73 OK 83 83 100 100 1.2-2.4 8804=74, 8585/2174=63...(53) QD2 LEU 132 - HA VAL 73 far 0 99 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 8584 from aliabs.peaks (1.18, 3.20, 65.90 ppm; 4.65 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 72 + HA VAL 73 OK 100 100 100 100 3.9-5.4 8537/8582=62...(37) HG2 LYS 76 + HA VAL 73 OK 97 97 100 100 2.1-3.5 3.0/2164=70...(26) QD1 LEU 69 + HA VAL 73 OK 65 100 65 100 4.3-7.7 9895/8985=71...(28) QG2 THR 92 - HA VAL 73 far 0 85 0 - 7.0-8.1 HB3 LEU 108 - HA VAL 73 far 0 92 0 - 7.3-11.5 QD1 LEU 26 - HA VAL 73 far 0 83 0 - 7.9-13.1 Violated in 0 structures by 0.00 A. Peak 8585 from aliabs.peaks (0.43, 0.12, 19.46 ppm; 3.21 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 82 + QG1 VAL 73 OK 98 98 100 100 1.5-2.6 8797=92, 8594/2.1=59...(53) QD2 LEU 132 - QG1 VAL 73 poor 16 85 30 62 3.9-5.4 8738/8739=21...(8) HG2 LYS 114 - QG1 VAL 73 far 0 85 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 8586 from aliabs.peaks (0.33, 0.12, 19.46 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 91 + QG1 VAL 73 OK 95 95 100 100 3.0-4.5 8593/2.1=83, 8978=79...(41) QD2 LEU 42 - QG1 VAL 73 far 0 83 0 - 7.7-9.9 Violated in 8 structures by 0.12 A. Peak 8587 from aliabs.peaks (0.63, 0.12, 19.46 ppm; 3.75 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 79 + QG1 VAL 73 OK 96 97 100 100 2.3-4.2 10174/2.1=62...(34) QD1 LEU 126 + QG1 VAL 73 OK 70 78 90 99 1.8-5.8 10249=54, 8603/8604=32...(23) QD1 LEU 132 + QG1 VAL 73 OK 46 73 95 66 3.9-5.5 2.1/9598=30...(10) QD2 LEU 64 - QG1 VAL 73 far 0 63 0 - 6.6-9.0 QD1 LEU 66 - QG1 VAL 73 far 0 73 0 - 6.6-8.6 QD1 ILE 56 - QG1 VAL 73 far 0 76 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 8588 from aliabs.peaks (0.94, 0.12, 19.46 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 91 + QG1 VAL 73 OK 97 97 100 100 3.2-4.5 3.3/8586=79, 10648=69...(39) HB2 LEU 108 + QG1 VAL 73 OK 83 99 90 93 4.8-8.8 10547/9919=28...(21) QD2 LEU 29 - QG1 VAL 73 far 0 96 0 - 8.3-13.3 HB2 LEU 64 - QG1 VAL 73 far 0 89 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8589 from aliabs.peaks (1.17, 0.12, 19.46 ppm; 4.32 A): 3 out of 7 assignments used, quality = 1.00: HG2 LYS 76 + QG1 VAL 73 OK 100 100 100 100 3.5-5.1 11055/8585=64...(33) HB2 LEU 72 + QG1 VAL 73 OK 85 95 90 100 4.9-6.4 4.4/6766=55...(30) QD1 LEU 69 + QG1 VAL 73 OK 77 97 80 100 3.3-6.3 8457/8551=56...(31) HB3 LEU 108 - QG1 VAL 73 far 8 76 10 - 5.6-9.6 QG2 THR 92 - QG1 VAL 73 far 0 97 0 - 6.4-8.0 QD1 LEU 26 - QG1 VAL 73 far 0 63 0 - 7.0-11.2 HG LEU 64 - QG1 VAL 73 far 0 85 0 - 8.7-11.6 Violated in 2 structures by 0.02 A. Peak 8590 from aliabs.peaks (1.38, 0.12, 19.46 ppm; 3.95 A): 2 out of 7 assignments used, quality = 0.98: HB VAL 82 + QG1 VAL 73 OK 97 97 100 100 1.5-2.9 2.1/8585=90...(39) HD3 LYS 76 + QG1 VAL 73 OK 42 81 55 95 2.9-6.6 11718/8585=39...(21) HB2 ARG 109 - QG1 VAL 73 far 15 99 15 - 5.2-8.0 HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 5.8-7.8 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 6.5-7.7 HG LEU 116 - QG1 VAL 73 far 0 78 0 - 7.1-9.6 HG2 LYS 86 - QG1 VAL 73 far 0 98 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8591 from aliabs.peaks (1.54, 0.12, 19.46 ppm; 4.09 A): 3 out of 12 assignments used, quality = 1.00: HG3 LYS 76 + QG1 VAL 73 OK 99 100 100 100 3.6-5.1 10092/8585=50...(32) HB3 LEU 79 + QG1 VAL 73 OK 95 96 100 100 2.5-4.1 3.0/8715=71, 3.6/8562=60...(31) HD2 LYS 76 + QG1 VAL 73 OK 43 99 45 97 1.9-6.9 8663/8586=52...(23) HG3 LYS 85 - QG1 VAL 73 poor 19 99 45 43 5.0-7.2 11568/8585=18...(8) QB ALA 135 - QG1 VAL 73 far 15 100 15 - 5.2-6.7 HD2 LYS 85 - QG1 VAL 73 far 9 60 15 - 4.7-7.3 HG2 ARG 109 - QG1 VAL 73 far 4 71 5 - 5.3-9.2 HB2 LYS 123 - QG1 VAL 73 far 0 76 0 - 8.4-13.9 HG2 ARG 145 - QG1 VAL 73 far 0 60 0 - 9.1-22.7 HG3 ARG 145 - QG1 VAL 73 far 0 60 0 - 9.5-22.4 HG2 LYS 93 - QG1 VAL 73 far 0 100 0 - 10.0-13.7 HB2 LEU 29 - QG1 VAL 73 far 0 100 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 8592 from aliabs.peaks (1.85, 0.12, 19.46 ppm; 4.99 A): 5 out of 7 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 3.8-6.2 ~2164=53, 2165/2174=47...(30) HB3 LEU 126 + QG1 VAL 73 OK 79 97 85 96 3.4-7.9 3.1/10249=79...(14) HG LEU 69 + QG1 VAL 73 OK 78 98 80 100 5.0-7.2 8597/2.1=65...(32) HB VAL 80 + QG1 VAL 73 OK 52 78 100 67 5.5-6.2 3.0/8570=32, 4.7/9920=22...(8) HB3 LYS 85 + QG1 VAL 73 OK 21 92 35 65 6.1-7.6 11054/8585=32...(7) HB3 MET 68 - QG1 VAL 73 far 0 63 0 - 7.2-10.1 HB2 LYS 93 - QG1 VAL 73 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8593 from aliabs.peaks (0.34, 0.77, 23.82 ppm; 3.08 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 91 + QG2 VAL 73 OK 99 99 100 100 1.9-3.3 8586/2.1=46, 8985/3.2=42...(40) QD1 ILE 91 + QD2 LEU 108 OK 22 79 30 92 3.8-6.7 8993/10226=19...(36) QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.1-9.7 QD2 LEU 42 - QD2 LEU 108 far 0 72 0 - 8.7-12.3 Violated in 4 structures by 0.02 A. Peak 8594 from aliabs.peaks (0.43, 0.77, 23.82 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.98: QG2 VAL 82 + QG2 VAL 73 OK 98 98 100 100 1.6-3.1 8585/2.1=76...(49) QG2 VAL 82 - QD2 LEU 108 poor 15 76 20 - 4.3-6.9 QD2 LEU 132 - QG2 VAL 73 far 0 85 0 - 5.0-6.4 QD2 LEU 132 - QD2 LEU 108 far 0 62 0 - 5.7-9.1 HG2 LYS 114 - QD2 LEU 108 far 0 62 0 - 7.6-11.5 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 8595 from aliabs.peaks (1.17, 0.77, 23.82 ppm; 3.19 A): 6 out of 15 assignments used, quality = 1.00: QD1 LEU 69 + QG2 VAL 73 OK 91 97 95 99 1.6-4.8 9895/8593=35...(30) HB2 LEU 72 + QG2 VAL 73 OK 87 95 100 92 2.9-4.3 3.4/9925=33, 4.4/2179=31...(27) QG2 THR 92 + QD2 LEU 108 OK 74 74 100 99 1.6-4.1 9028=46, 9028/2.1=36...(36) HG2 LYS 76 + QG2 VAL 73 OK 68 100 70 97 3.9-5.2 8658/8593=35...(33) QD1 LEU 69 + QD2 LEU 108 OK 66 74 95 94 1.6-5.5 8473=27, 9894/3.2=23...(37) HB3 LEU 108 + QD2 LEU 108 OK 54 54 100 100 2.0-3.2 3.2=100 HB3 LEU 108 - QG2 VAL 73 poor 19 76 25 - 4.4-7.9 HG LEU 64 - QD2 LEU 108 poor 15 62 25 - 3.5-8.3 HB2 LEU 72 - QD2 LEU 108 poor 7 72 30 31 4.0-9.5 8537/8593=5, 2004/9257=4...(12) QD1 LEU 26 - QD2 LEU 108 far 0 44 0 - 4.7-11.5 QG2 THR 92 - QG2 VAL 73 far 0 97 0 - 5.0-6.2 QD1 LEU 26 - QG2 VAL 73 far 0 63 0 - 5.5-9.7 HG LEU 64 - QG2 VAL 73 far 0 85 0 - 6.5-9.7 HG2 LYS 76 - QD2 LEU 108 far 0 80 0 - 6.8-9.5 HG12 ILE 56 - QD2 LEU 108 far 0 64 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 8596 from aliabs.peaks (1.41, 0.77, 23.82 ppm; 3.71 A): 3 out of 15 assignments used, quality = 0.96: HB VAL 82 + QG2 VAL 73 OK 89 89 100 100 2.2-3.7 2.1/8594=78...(36) HB2 LEU 69 + QG2 VAL 73 OK 48 71 70 98 4.3-5.7 3.0/8573=44, 3.0/8597=38...(25) HB2 ARG 109 + QD2 LEU 108 OK 26 62 65 64 2.6-7.6 4.0/10225=28...(16) HB2 LEU 69 - QD2 LEU 108 poor 20 50 40 - 3.1-7.9 HB2 ARG 109 - QG2 VAL 73 far 13 85 15 - 4.5-8.2 HB VAL 82 - QD2 LEU 108 far 0 65 0 - 5.2-7.9 HG3 LYS 93 - QD2 LEU 108 far 0 79 0 - 5.5-11.3 HG LEU 116 - QD2 LEU 108 far 0 79 0 - 6.3-10.4 HG LEU 116 - QG2 VAL 73 far 0 100 0 - 6.5-9.0 HG2 LYS 86 - QD2 LEU 108 far 0 64 0 - 6.7-10.9 HD2 LYS 114 - QD2 LEU 108 far 0 67 0 - 7.2-12.3 HG3 LYS 93 - QG2 VAL 73 far 0 99 0 - 7.9-11.6 HD2 LYS 114 - QG2 VAL 73 far 0 90 0 - 8.1-12.3 HG2 LYS 86 - QG2 VAL 73 far 0 87 0 - 8.2-10.8 HB2 ARG 35 - QG2 VAL 73 far 0 100 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 8597 from aliabs.peaks (1.86, 0.77, 23.82 ppm; 3.66 A): 3 out of 14 assignments used, quality = 1.00: HG LEU 69 + QG2 VAL 73 OK 99 100 100 99 3.1-5.1 2.1/8595=42, 3.7/8573=37...(29) HG LEU 69 + QD2 LEU 108 OK 43 80 55 97 2.6-6.6 2.1/3504=27, 2.1/8477=20...(34) HB3 LYS 76 + QG2 VAL 73 OK 39 100 40 97 4.8-6.9 6813/8648=28, ~2164=27...(27) HB3 LEU 126 - QG2 VAL 73 far 0 100 0 - 5.5-10.1 HB3 LYS 93 - QD2 LEU 108 far 0 42 0 - 6.0-9.7 HB2 LYS 93 - QD2 LEU 108 far 0 62 0 - 6.0-10.6 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 6.4-9.0 HB2 ARG 144 - QD2 LEU 108 far 0 75 0 - 7.1-18.9 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 7.5-10.5 HB3 LYS 76 - QD2 LEU 108 far 0 80 0 - 7.7-10.3 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 7.9-10.5 HB3 LYS 85 - QD2 LEU 108 far 0 80 0 - 8.2-10.6 HB3 LEU 126 - QD2 LEU 108 far 0 80 0 - 9.7-14.9 HB3 GLU 28 - QD2 LEU 108 far 0 80 0 - 9.9-16.5 Violated in 4 structures by 0.10 A. Peak 8600 from aliabs.peaks (3.43, 0.77, 23.82 ppm; 4.85 A): 3 out of 6 assignments used, quality = 0.99: HA THR 74 + QG2 VAL 73 OK 87 87 100 100 5.0-5.4 3.0/2184=81, 8604/2.1=68...(27) HB3 TYR 112 + QG2 VAL 73 OK 85 85 100 100 3.8-5.6 2.7/8553=91, ~8551=58...(14) HB3 TYR 112 + QD2 LEU 108 OK 34 62 100 55 1.9-5.6 2.7/8553=20...(10) HD2 PRO 98 - QD2 LEU 108 poor 11 79 30 44 5.3-10.1 9031/9028=35...(3) HD2 PRO 98 - QG2 VAL 73 far 0 100 0 - 8.5-12.7 HA THR 74 - QD2 LEU 108 far 0 64 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 8603 from aliabs.peaks (0.64, 3.41, 66.33 ppm; 4.71 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HA THR 74 OK 100 100 100 100 1.8-4.0 9493=99, 9492/3.0=81...(45) QD2 LEU 79 + HA THR 74 OK 40 99 45 89 4.5-7.3 8739/8604=43, 8727=27...(23) Violated in 0 structures by 0.00 A. Peak 8604 from aliabs.peaks (0.11, 3.41, 66.33 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 73 + HA THR 74 OK 96 96 100 100 2.6-4.5 6778/3.0=93...(32) Violated in 0 structures by 0.00 A. Peak 8605 from aliabs.peaks (0.64, 3.71, 68.35 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 126 + HB THR 74 OK 99 99 100 100 1.7-3.8 9492=98, 9493/3.0=66...(42) QD2 LEU 79 - HB THR 74 far 5 100 5 - 5.1-8.6 Violated in 0 structures by 0.00 A. Peak 8607 from aliabs.peaks (3.08, 3.41, 66.33 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 78 + HA THR 74 OK 99 99 100 100 1.5-3.3 3.0/8692=94, 1.8/8609=89...(17) HE3 LYS 34 - HA THR 74 far 0 65 0 - 9.2-27.4 Violated in 0 structures by 0.00 A. Peak 8609 from aliabs.peaks (4.30, 3.41, 66.33 ppm; 5.85 A): 1 out of 3 assignments used, quality = 0.87: HA3 GLY 78 + HA THR 74 OK 87 87 100 100 1.6-4.1 1.8/8607=100...(15) HA PRO 118 - HA THR 74 far 0 100 0 - 7.5-12.3 HA LEU 95 - HA THR 74 far 0 76 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 8611 from aliabs.peaks (2.74, 0.80, 22.30 ppm; 4.51 A): 7 out of 51 assignments used, quality = 1.00: HG3 MET 113 + QD1 LEU 79 OK 86 86 100 100 1.9-5.5 ~9326=62, 8725/2.1=58...(27) HB3 GLU 120 + QD2 LEU 126 OK 58 70 90 91 2.0-6.3 ~9494=26, ~9494=24...(19) HB2 ASN 96 + QD2 LEU 95 OK 57 67 85 100 1.6-6.3 10123/3.9=58...(17) HB2 ASN 84 + QG1 VAL 80 OK 46 48 100 96 3.2-5.4 3.5/8765=50...(10) HB3 TYR 70 + QG2 THR 74 OK 33 92 60 61 3.7-8.2 8504/10999=22...(8) HB3 TYR 70 + QD1 LEU 79 OK 31 75 50 83 4.3-7.1 3.0/8480=29, 8725/2.1=20...(17) HB3 GLU 120 + QG2 THR 74 OK 23 87 85 32 2.1-7.3 3.0/8618=6, 2055/8761=5...(11) HB3 GLU 120 - QD1 LEU 79 poor 19 70 75 37 4.2-6.7 3.6/9438=8, 2055/8480=7...(14) HB3 TYR 70 - QD2 LEU 95 poor 14 56 25 - 5.5-9.1 HE3 LYS 76 - QG2 THR 74 far 13 87 15 - 5.1-9.0 HB3 TYR 70 - QD2 LEU 72 far 12 82 15 - 5.9-8.7 HB3 TYR 70 - QD2 LEU 126 poor 12 76 50 31 3.8-9.6 3.0/8761=15...(7) HE3 LYS 76 - QD2 LEU 72 far 12 77 15 - 5.1-8.8 HE3 LYS 76 - QD1 LEU 79 lone 5 70 40 17 4.3-9.7 8803/8616=11...(3) HE2 LYS 76 - QD2 LEU 72 far 4 85 5 - 4.0-8.3 HE2 LYS 76 - QD1 LEU 79 far 4 78 5 - 5.6-10.8 HB2 ASN 84 - QD1 LEU 79 far 3 68 5 - 6.0-8.8 HE2 LYS 114 - QD1 LEU 79 far 3 66 5 - 5.7-10.4 HG3 MET 113 - QG1 VAL 80 far 0 63 0 - 6.1-8.4 HB2 ASN 96 - QD2 LEU 72 far 0 94 0 - 6.1-9.7 HE3 LYS 76 - QD2 LEU 95 far 0 52 0 - 6.2-12.2 HG3 MET 113 - QG2 THR 74 far 0 100 0 - 6.3-12.7 HE2 LYS 76 - QG2 THR 74 far 0 95 0 - 6.3-9.4 HE3 LYS 76 - QG1 VAL 80 far 0 49 0 - 6.7-11.8 HB3 ASP 137 - QG1 VAL 80 far 0 54 0 - 6.8-8.5 HB3 GLU 120 - QG1 VAL 80 far 0 49 0 - 7.0-11.0 HB2 ASN 96 - QD1 LEU 79 far 0 87 0 - 7.3-17.1 HB2 PHE 38 - QG2 THR 74 far 0 76 0 - 7.4-13.5 HE3 LYS 76 - QD2 LEU 126 far 0 70 0 - 7.4-11.8 HE2 LYS 76 - QG1 VAL 80 far 0 56 0 - 7.5-12.0 HB3 GLU 120 - QD2 LEU 72 far 0 77 0 - 7.5-12.3 HE2 LYS 76 - QD2 LEU 95 far 0 58 0 - 7.6-12.1 HB2 PHE 38 - QD2 LEU 126 far 0 60 0 - 7.7-15.2 HB3 GLU 120 - QD2 LEU 95 far 0 52 0 - 7.8-13.1 HE2 LYS 76 - QD2 LEU 126 far 0 79 0 - 8.4-11.6 HG3 MET 113 - QD2 LEU 95 far 0 65 0 - 8.5-14.1 HE2 LYS 114 - QD2 LEU 95 far 0 48 0 - 8.6-16.9 HB2 PHE 38 - QD2 LEU 72 far 0 66 0 - 8.7-13.7 HG3 MET 113 - QD2 LEU 126 far 0 86 0 - 8.7-14.3 HB2 PHE 38 - QD2 LEU 95 far 0 43 0 - 8.7-12.2 HE2 LYS 114 - QG1 VAL 80 far 0 46 0 - 8.8-14.1 HB3 MET 46 - QD1 LEU 79 far 0 68 0 - 9.3-12.7 HB3 ASP 137 - QD1 LEU 79 far 0 75 0 - 9.3-11.6 HB3 ASP 16 - QD2 LEU 95 far 0 67 0 - 9.4-19.3 HB3 TYR 70 - QG1 VAL 80 far 0 54 0 - 9.6-12.7 HB2 ASN 96 - QG2 THR 74 far 0 100 0 - 9.6-17.2 HB2 PHE 38 - QD1 LEU 79 far 0 60 0 - 9.6-15.0 HB2 ASN 84 - QD2 LEU 126 far 0 68 0 - 9.7-14.7 HE2 LYS 114 - QG2 THR 74 far 0 83 0 - 9.8-16.6 HB3 ASP 13 - QD2 LEU 95 far 0 45 0 - 9.8-18.3 HB2 ASN 84 - QG2 THR 74 far 0 85 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 8613 from aliabs.peaks (2.11, 0.80, 22.30 ppm; 3.82 A): 5 out of 44 assignments used, quality = 0.98: HB VAL 73 + QG2 THR 74 OK 80 98 85 96 2.9-5.8 6777/4.0=48, 2.1/9948=31...(20) HB VAL 73 + QD1 LEU 79 OK 78 83 95 99 1.9-5.3 ~10174=47, ~8739=35...(27) HB2 GLU 131 + QG1 VAL 80 OK 38 38 100 100 2.6-4.4 1.8/9557=53, 10404=48...(25) HB VAL 73 + QD2 LEU 126 OK 26 83 35 90 4.4-8.3 ~10249=40, ~10338=35...(14) HB2 GLU 75 + QD2 LEU 72 OK 23 77 30 100 4.2-7.2 1.8/11609=64...(28) HB VAL 73 - QD2 LEU 72 far 13 90 15 - 4.7-6.6 HB2 GLU 75 - QG2 THR 74 far 13 87 15 - 4.8-6.4 HB VAL 73 - QD2 LEU 95 far 9 63 15 - 4.3-9.6 HB3 GLN 25 - QD2 LEU 95 far 6 61 10 - 2.7-9.2 HB2 GLU 75 - QD2 LEU 126 far 4 70 5 - 4.3-9.4 HB2 GLU 131 - QD1 LEU 79 far 0 55 0 - 5.7-10.6 HG2 GLU 122 - QD2 LEU 126 far 0 70 0 - 6.2-9.8 HB2 GLU 131 - QG2 THR 74 far 0 71 0 - 6.2-12.1 HG2 PRO 118 - QD1 LEU 79 far 0 87 0 - 6.4-10.3 HG2 GLN 111 - QD2 LEU 95 far 0 55 0 - 6.5-11.8 HB2 PRO 129 - QD1 LEU 79 far 0 58 0 - 6.7-10.1 HB2 PRO 129 - QD2 LEU 126 far 0 58 0 - 6.7-11.5 HG2 PRO 118 - QG1 VAL 80 far 0 63 0 - 6.8-12.4 HB3 GLN 25 - QD2 LEU 72 far 0 88 0 - 6.9-13.3 HG2 GLU 122 - QG2 THR 74 far 0 87 0 - 7.1-11.2 HB2 GLU 131 - QD2 LEU 126 far 0 56 0 - 7.2-11.6 HG2 PRO 33 - QD2 LEU 95 far 0 60 0 - 7.2-15.0 HB VAL 73 - QG1 VAL 80 far 0 60 0 - 7.4-9.3 HG2 PRO 118 - QG2 THR 74 far 0 100 0 - 7.6-13.0 HG2 GLN 111 - QD1 LEU 79 far 0 74 0 - 7.7-11.1 HB2 PRO 129 - QG2 THR 74 far 0 73 0 - 7.7-12.8 HG3 PRO 33 - QD2 LEU 95 far 0 43 0 - 7.8-15.5 HB2 PRO 129 - QG1 VAL 80 far 0 40 0 - 7.9-9.0 HG2 PRO 33 - QD2 LEU 72 far 0 86 0 - 8.0-15.9 HG3 PRO 33 - QD2 LEU 72 far 0 66 0 - 8.0-16.2 HB2 GLU 75 - QD2 LEU 95 far 0 52 0 - 8.2-12.5 HG2 PRO 118 - QD2 LEU 126 far 0 87 0 - 8.3-12.2 HG2 GLN 111 - QD2 LEU 72 far 0 80 0 - 8.5-14.8 HD2 ARG 49 - QD1 LEU 79 far 0 46 0 - 8.7-13.6 HG2 GLU 122 - QD1 LEU 79 far 0 70 0 - 8.9-12.1 HB3 LYS 61 - QD2 LEU 95 far 0 36 0 - 9.0-14.4 HG2 PRO 33 - QG2 THR 74 far 0 96 0 - 9.2-19.5 HB2 GLU 75 - QD1 LEU 79 far 0 70 0 - 9.3-11.4 HG2 PRO 33 - QD2 LEU 126 far 0 80 0 - 9.4-23.2 HB3 LYS 36 - QD2 LEU 95 far 0 62 0 - 9.7-16.2 HB3 LYS 36 - QD2 LEU 72 far 0 89 0 - 9.8-17.9 HG2 GLU 122 - QG1 VAL 80 far 0 49 0 - 9.8-14.8 HG2 GLN 111 - QG2 THR 74 far 0 90 0 - 9.9-17.9 HG3 PRO 33 - QG2 THR 74 far 0 76 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 8615 from aliabs.peaks (0.33, 0.80, 22.30 ppm; 3.95 A): 3 out of 13 assignments used, quality = 0.94: QD1 ILE 91 + QD2 LEU 72 OK 88 88 100 100 2.6-5.0 8542=92, 8541/2.1=78...(48) QD1 ILE 91 + QG2 THR 74 OK 28 97 35 82 4.8-6.9 11678/4.0=32...(11) QD1 ILE 91 + QD2 LEU 95 OK 27 61 60 75 3.5-7.6 944/2.1=17, 7073/9012=13...(22) QD1 ILE 91 - QD1 LEU 79 poor 19 81 25 92 4.8-7.5 8812/9941=49...(11) QD2 LEU 42 - QD2 LEU 126 far 0 70 0 - 5.8-10.0 QD2 LEU 42 - QD1 LEU 79 far 0 70 0 - 6.3-9.1 QD2 LEU 42 - QG2 THR 74 far 0 87 0 - 6.3-10.8 QD1 ILE 91 - QD2 LEU 126 far 0 81 0 - 6.8-8.7 HG2 LYS 123 - QG2 THR 74 far 0 99 0 - 7.2-11.9 HG2 LYS 123 - QD2 LEU 126 far 0 84 0 - 7.3-8.9 QD2 LEU 42 - QD2 LEU 72 far 0 77 0 - 7.5-12.1 QD2 LEU 42 - QD2 LEU 95 far 0 52 0 - 7.7-10.1 QD1 ILE 91 - QG1 VAL 80 far 0 58 0 - 8.3-9.6 Violated in 3 structures by 0.03 A. Peak 8616 from aliabs.peaks (0.44, 0.80, 22.30 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.92: QG2 VAL 82 + QD1 LEU 79 OK 79 84 95 98 3.0-5.4 2.1/9941=57...(31) QG2 VAL 82 + QG2 THR 74 OK 61 99 65 95 4.4-6.1 8702/8700=41...(22) QG2 VAL 82 - QD2 LEU 72 far 9 91 10 - 4.6-6.5 QG2 VAL 82 - QD2 LEU 95 far 6 64 10 - 4.8-9.3 QG2 VAL 82 - QD2 LEU 126 far 0 84 0 - 5.5-8.4 QG2 VAL 82 - QG1 VAL 80 far 0 61 0 - 6.1-7.0 HG2 LYS 114 - QD1 LEU 79 far 0 87 0 - 7.8-10.8 Violated in 15 structures by 0.26 A. Peak 8618 from aliabs.peaks (4.19, 0.80, 22.30 ppm; 3.89 A): 3 out of 29 assignments used, quality = 0.66: HA LEU 64 + QD2 LEU 95 OK 37 57 80 81 1.9-7.1 6622/9853=52, 9838=37...(10) HA CYS 121 + QD2 LEU 126 OK 32 70 100 46 1.8-4.8 10313/4.8=23...(6) HA GLU 120 + QD2 LEU 126 OK 21 47 90 51 2.9-5.8 3.6/9450=13, 2.9/9438=12...(12) HA TRP 88 - QD2 LEU 95 poor 16 65 25 - 4.6-9.3 HA ALA 134 - QG1 VAL 80 poor 14 46 30 - 5.0-6.7 HA CYS 121 - QG2 THR 74 poor 9 87 40 25 4.1-7.1 10313/7579=13...(4) HA GLU 120 - QG2 THR 74 poor 8 60 50 28 2.5-7.6 3.6/9450=4, 4013/4296=3...(13) HA TRP 88 - QD2 LEU 72 far 0 92 0 - 5.6-8.2 HA TRP 88 - QD1 LEU 79 far 0 85 0 - 5.7-8.7 HA GLU 120 - QD1 LEU 79 far 0 46 0 - 5.8-8.3 HA LEU 64 - QD2 LEU 72 far 0 84 0 - 5.8-10.3 HA PHE 67 - QD2 LEU 72 far 0 89 0 - 5.8-8.5 HA PHE 67 - QD2 LEU 95 far 0 62 0 - 5.9-7.9 HA CYS 121 - QD1 LEU 79 far 0 70 0 - 6.0-9.4 HA PHE 67 - QD2 LEU 126 far 0 82 0 - 6.2-10.3 HA PHE 67 - QG2 THR 74 far 0 97 0 - 6.3-9.8 HA CYS 121 - QG1 VAL 80 far 0 49 0 - 7.6-12.1 HA PHE 67 - QD1 LEU 79 far 0 82 0 - 8.0-10.5 HA ALA 134 - QD1 LEU 79 far 0 66 0 - 8.1-10.7 HA TRP 88 - QG2 THR 74 far 0 99 0 - 8.2-10.6 HA GLU 120 - QD2 LEU 95 far 0 33 0 - 8.5-12.4 HA GLU 120 - QD2 LEU 72 far 0 52 0 - 8.6-12.6 HA PHE 38 - QD2 LEU 126 far 0 58 0 - 8.8-16.2 HA PHE 38 - QG2 THR 74 far 0 73 0 - 9.1-15.1 HA ILE 101 - QD2 LEU 95 far 0 48 0 - 9.1-12.9 HA GLU 120 - QG1 VAL 80 far 0 31 0 - 9.3-12.1 HA TRP 88 - QG1 VAL 80 far 0 62 0 - 9.8-10.9 HA LEU 64 - QD1 LEU 79 far 0 77 0 - 9.9-13.1 HA PHE 38 - QD2 LEU 95 far 0 42 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8620 from aliabs.peaks (6.81, 0.80, 22.30 ppm; 3.73 A): 2 out of 17 assignments used, quality = 0.92: H LYS 76 + QG2 THR 74 OK 83 100 85 98 4.7-5.7 6799/4.3=47...(20) HZ2 TRP 88 + QD1 LEU 79 OK 55 58 100 96 2.1-4.5 2.5/8721=62, 4.3/9935=27...(22) QD PHE 67 - QD2 LEU 72 poor 17 64 50 52 4.0-7.2 8414/8424=20...(7) QD PHE 67 - QD2 LEU 95 poor 8 42 20 - 4.4-7.2 H LYS 76 - QD2 LEU 126 far 4 86 5 - 5.0-7.9 H LYS 76 - QD2 LEU 72 far 0 93 0 - 5.2-7.2 HZ2 TRP 88 - QD2 LEU 95 far 0 42 0 - 5.7-11.6 QD PHE 67 - QG2 THR 74 far 0 73 0 - 5.9-9.3 QD PHE 67 - QD2 LEU 126 far 0 58 0 - 6.3-10.0 HZ2 TRP 88 - QG1 VAL 80 far 0 40 0 - 6.6-7.7 H LYS 76 - QD1 LEU 79 far 0 86 0 - 6.9-8.5 H LYS 76 - QD2 LEU 95 far 0 65 0 - 7.1-12.1 HZ2 TRP 88 - QG2 THR 74 far 0 73 0 - 7.4-10.2 HZ2 TRP 88 - QD2 LEU 72 far 0 64 0 - 7.8-10.8 QD PHE 67 - QD1 LEU 79 far 0 58 0 - 8.5-11.1 HZ2 TRP 88 - QD2 LEU 126 far 0 58 0 - 8.7-12.8 H LYS 76 - QG1 VAL 80 far 0 63 0 - 9.6-10.7 Violated in 2 structures by 0.02 A. Peak 8629 from aliabs.peaks (1.15, 2.13, 28.78 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.93: HG2 LYS 76 + HB2 GLU 75 OK 93 93 100 100 4.8-6.3 6814/2215=73...(18) QD1 LEU 69 - HB2 GLU 75 far 0 63 0 - 8.9-12.3 QD1 LEU 69 - HG3 PRO 118 far 0 40 0 - 10.0-13.0 Violated in 18 structures by 0.44 A. Peak 8630 from aliabs.peaks (0.76, 2.13, 28.78 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 72 + HB2 GLU 75 OK 88 93 95 100 4.2-6.1 8637/1.8=78, ~11609=48...(27) QD1 ILE 136 - HG3 PRO 118 poor 11 56 20 - 3.8-9.3 QG2 VAL 73 - HB2 GLU 75 far 0 89 0 - 7.4-8.1 QD2 LEU 108 - HB2 GLU 75 far 0 100 0 - 9.8-13.6 QG2 VAL 73 - HG3 PRO 118 far 0 61 0 - 9.8-12.8 Violated in 20 structures by 0.70 A. Peak 8631 from aliabs.peaks (0.58, 2.13, 28.78 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.92: QG1 VAL 71 + HB2 GLU 75 OK 92 92 100 100 3.1-5.1 8643/2214=72...(18) QD1 LEU 132 - HG3 PRO 118 far 8 50 15 - 4.7-9.2 QD1 LEU 66 - HG3 PRO 118 far 0 50 0 - 9.1-12.8 Violated in 15 structures by 0.23 A. Peak 8632 from aliabs.peaks (0.57, 2.20, 36.56 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.70: QG1 VAL 71 + HG2 GLU 75 OK 70 71 100 99 2.7-4.9 8643/1.8=74, 8631/3.0=42...(14) QD1 ILE 58 - HG2 GLU 28 far 2 24 10 - 4.1-12.8 QG2 ILE 58 - HG2 GLU 28 far 0 45 0 - 6.3-14.6 QG1 VAL 71 - HG2 GLU 28 far 0 26 0 - 8.6-15.6 Violated in 8 structures by 0.10 A. Peak 8633 from aliabs.peaks (0.77, 2.20, 36.56 ppm; 3.95 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 72 + HG2 GLU 75 OK 100 100 100 100 2.5-4.4 8637/2227=58...(25) QD2 LEU 72 + HG2 GLU 75 OK 68 81 85 99 2.4-5.8 3.9/8645=48...(23) QG2 VAL 73 - HG2 GLU 75 poor 13 100 25 53 4.9-6.3 8648/2230=29...(7) QD2 LEU 95 - HG2 GLU 28 far 0 24 0 - 6.1-13.4 QD2 LEU 95 - HG2 GLU 75 far 0 65 0 - 6.6-10.3 QD2 LEU 108 - HG2 GLU 75 far 0 97 0 - 7.3-11.7 QD1 LEU 79 - HG2 GLU 75 far 0 60 0 - 7.6-9.5 QD1 LEU 72 - HG2 GLU 28 far 0 45 0 - 8.3-15.2 QD1 LEU 108 - HG2 GLU 75 far 0 100 0 - 8.3-11.6 QD2 LEU 72 - HG2 GLU 28 far 0 31 0 - 8.6-14.0 QD2 LEU 108 - HG2 GLU 28 far 0 41 0 - 9.3-16.6 Violated in 1 structures by 0.01 A. Peak 8634 from aliabs.peaks (1.16, 2.20, 36.56 ppm; 4.60 A): 2 out of 9 assignments used, quality = 1.00: HG2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.3-6.0 6814/2230=64...(14) HB2 LEU 72 + HG2 GLU 75 OK 83 83 100 100 3.9-5.4 3.0/8645=76, 3.1/8633=40...(38) QG2 THR 18 - HG2 GLU 28 poor 7 29 25 - 2.8-15.2 HG12 ILE 56 - HG2 GLU 28 far 4 26 15 - 4.9-13.4 QD1 LEU 69 - HG2 GLU 75 far 0 87 0 - 6.5-9.8 HG LEU 64 - HG2 GLU 28 far 0 40 0 - 7.1-13.1 QD1 LEU 69 - HG2 GLU 28 far 0 34 0 - 7.7-14.9 QG2 THR 92 - HG2 GLU 28 far 0 44 0 - 8.4-16.4 QG2 THR 92 - HG2 GLU 75 far 0 100 0 - 8.7-10.9 Violated in 1 structures by 0.02 A. Peak 8635 from aliabs.peaks (1.53, 2.20, 36.56 ppm; 4.19 A): 2 out of 11 assignments used, quality = 1.00: HG3 LYS 76 + HG2 GLU 75 OK 99 99 100 100 3.7-5.6 2284/2230=51...(22) HD2 LYS 76 + HG2 GLU 75 OK 53 89 60 99 2.4-6.6 2296/8646=44...(20) HB2 LEU 29 - HG2 GLU 28 far 2 43 5 - 5.4-8.8 HG2 LYS 93 - HG2 GLU 28 far 2 39 5 - 5.6-20.0 HG2 LYS 93 - HG2 GLU 75 far 0 95 0 - 6.0-14.8 HB3 LEU 79 - HG2 GLU 75 far 0 78 0 - 7.7-11.4 HG3 PRO 57 - HG2 GLU 28 far 0 43 0 - 7.7-16.1 HG3 LYS 85 - HG2 GLU 75 far 0 100 0 - 8.4-12.6 HB2 LEU 29 - HG2 GLU 75 far 0 99 0 - 8.4-15.5 HG2 LYS 34 - HG2 GLU 75 far 0 83 0 - 9.2-23.5 HG2 LYS 34 - HG2 GLU 28 far 0 32 0 - 9.3-16.8 Violated in 17 structures by 0.35 A. Peak 8636 from aliabs.peaks (1.16, 1.98, 28.78 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 76 + HB3 GLU 75 OK 100 100 100 100 3.4-5.4 6814/6808=70, 11555=69...(17) HB2 LEU 72 + HB3 GLU 75 OK 33 83 40 100 4.7-7.1 3.0/2216=74, 3.1/8637=68...(34) QD1 LEU 69 - HB3 GLU 75 far 0 87 0 - 8.0-11.4 QG2 THR 92 - HB3 GLU 75 far 0 100 0 - 9.9-12.1 Violated in 8 structures by 0.21 A. Peak 8637 from aliabs.peaks (0.76, 1.98, 28.78 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 72 + HB3 GLU 75 OK 92 97 95 100 3.7-5.4 8630/1.8=72...(27) QG2 VAL 73 - HB3 GLU 75 far 0 95 0 - 6.3-7.8 QD2 LEU 108 - HB3 GLU 75 far 0 100 0 - 8.9-13.1 QD1 LEU 108 - HB3 GLU 75 far 0 100 0 - 9.9-13.0 Violated in 14 structures by 0.33 A. Peak 8638 from aliabs.peaks (0.59, 1.98, 28.78 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 71 + HB3 GLU 75 OK 100 100 100 100 2.5-5.5 8632/2227=77...(14) Violated in 15 structures by 0.58 A. Peak 8639 from aliabs.peaks (0.33, 1.98, 28.78 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 91 + HB3 GLU 75 OK 95 95 100 100 4.1-6.2 8542/11609=83...(10) Violated in 6 structures by 0.11 A. Peak 8640 from aliabs.peaks (3.84, 2.29, 36.56 ppm; 4.89 A): 2 out of 19 assignments used, quality = 0.87: HB2 SER 127 + HG2 GLU 131 OK 65 67 100 98 3.8-6.4 10288/1.8=71...(10) HA LEU 72 + HG3 GLU 75 OK 63 63 100 100 1.5-2.6 8645/1.8=87...(18) HA MET 68 - HG3 GLU 75 far 8 78 10 - 5.8-8.1 HD2 PRO 118 - HG3 GLU 120 far 4 75 5 - 6.0-9.7 HD2 PRO 118 - HG2 GLU 120 lone 3 71 30 16 5.6-9.9 4.5/11114=15 HA MET 68 - HG3 GLU 120 far 3 65 5 - 6.0-13.9 HB2 SER 127 - HG2 GLU 120 lone 3 84 50 6 3.9-9.1 10363/9989=2...(3) HB2 SER 127 - HG3 GLU 120 lone 2 89 50 5 3.4-9.9 10363/9989=3, 10361/11604=1 HA MET 68 - HG2 GLU 120 far 0 61 0 - 6.7-14.9 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.1-8.8 HA LEU 66 - HG3 GLU 120 far 0 91 0 - 7.4-14.0 HD2 PRO 118 - HG2 GLU 131 far 0 55 0 - 7.4-14.4 HA LEU 72 - HG3 GLU 120 far 0 51 0 - 7.9-12.9 HA LEU 72 - HG2 GLU 120 far 0 48 0 - 8.3-14.1 HA MET 68 - HG2 GLU 90 far 0 25 0 - 8.6-13.8 HB2 SER 127 - HG3 GLU 75 far 0 99 0 - 8.9-15.3 HA LEU 66 - HG2 GLU 120 far 0 86 0 - 9.0-13.8 HA GLN 133 - HG3 GLU 120 far 0 90 0 - 9.1-13.9 HA GLN 133 - HG2 GLU 120 far 0 85 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 8641 from aliabs.peaks (1.16, 2.29, 36.56 ppm; 4.92 A): 2 out of 15 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 2.1-5.8 6814/6810=68...(21) HB2 LEU 72 + HG3 GLU 75 OK 85 85 100 100 3.3-5.3 ~8645=59, 3.1/8642=57...(36) QG2 THR 92 - HG2 GLU 90 poor 19 38 50 - 5.8-7.9 QD1 LEU 69 - HG3 GLU 120 poor 15 75 20 - 4.6-12.1 HG2 LYS 76 - HG2 GLU 90 poor 12 38 30 - 5.6-8.2 QD1 LEU 69 - HG2 GLU 120 far 11 71 15 - 4.5-11.7 HB2 LEU 72 - HG2 GLU 90 far 3 28 10 - 4.3-9.5 QD1 LEU 69 - HG3 GLU 75 far 0 89 0 - 7.2-10.6 QD1 LEU 69 - HG2 GLU 90 far 0 30 0 - 7.9-11.6 HG2 LYS 76 - HG2 GLU 120 far 0 86 0 - 8.0-14.1 HB2 LEU 72 - HG3 GLU 120 far 0 71 0 - 8.2-13.2 HG2 LYS 76 - HG3 GLU 120 far 0 90 0 - 8.3-12.6 QG2 THR 92 - HG3 GLU 75 far 0 100 0 - 8.8-10.2 HB2 LEU 72 - HG2 GLU 120 far 0 67 0 - 9.0-14.4 HB3 LEU 108 - HG3 GLU 120 far 0 49 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 8642 from aliabs.peaks (0.73, 2.29, 36.56 ppm; 4.38 A): 2 out of 12 assignments used, quality = 0.46: QD1 LEU 87 + HG2 GLU 90 OK 27 37 75 100 4.3-6.3 8893=38, ~9807=36...(34) QD2 LEU 87 + HG2 GLU 90 OK 26 27 95 99 2.1-6.4 9807/1.8=43...(30) QD2 LEU 87 - HG3 GLU 75 far 8 83 10 - 5.6-9.4 QD1 LEU 87 - HG3 GLU 75 far 5 99 5 - 5.5-7.6 QD2 LEU 108 - HG2 GLU 90 far 1 22 5 - 5.7-9.3 QD2 LEU 108 - HG3 GLU 75 far 0 71 0 - 7.6-11.5 QD2 LEU 87 - HG3 GLU 120 far 0 69 0 - 8.5-13.4 QD2 LEU 108 - HG3 GLU 120 far 0 58 0 - 8.6-13.5 QD1 LEU 87 - HG3 GLU 120 far 0 87 0 - 8.6-11.9 QD1 LEU 87 - HG2 GLU 120 far 0 83 0 - 9.0-13.3 QD2 LEU 108 - HG2 GLU 120 far 0 55 0 - 9.1-13.8 QD2 LEU 87 - HG2 GLU 120 far 0 65 0 - 9.6-14.1 Violated in 8 structures by 0.18 A. Peak 8643 from aliabs.peaks (0.57, 2.29, 36.56 ppm; 3.46 A): 1 out of 11 assignments used, quality = 0.80: QG1 VAL 71 + HG3 GLU 75 OK 80 81 100 99 2.7-4.4 8632/1.8=70, 8512=51...(15) QD1 LEU 132 - HG2 GLU 131 poor 14 34 40 - 4.5-7.4 QD1 LEU 132 - HG3 GLU 120 far 5 49 10 - 4.2-8.5 QD1 LEU 42 - HG3 GLU 120 far 3 58 5 - 4.4-9.1 QD1 LEU 42 - HG2 GLU 120 far 3 55 5 - 4.7-9.6 QD1 LEU 132 - HG2 GLU 120 far 0 46 0 - 5.0-9.6 QG1 VAL 71 - HG3 GLU 120 far 0 67 0 - 5.0-10.1 QG1 VAL 71 - HG2 GLU 120 far 0 63 0 - 5.3-10.8 QD1 LEU 66 - HG3 GLU 120 far 0 49 0 - 6.8-13.4 QG1 VAL 71 - HG2 GLU 90 far 0 26 0 - 7.4-11.4 QD1 LEU 66 - HG2 GLU 120 far 0 46 0 - 8.2-13.4 Violated in 14 structures by 0.34 A. Peak 8644 from aliabs.peaks (0.31, 2.29, 36.56 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.57: QD1 ILE 91 + HG3 GLU 75 OK 57 57 100 99 3.2-4.8 8639/2222=71...(18) QD1 ILE 91 - HG3 GLU 120 poor 12 46 25 - 7.6-11.4 HG2 LYS 123 - HG3 GLU 120 far 5 54 10 - 7.6-11.5 HG2 LYS 123 - HG2 GLU 120 lone 3 50 40 15 7.7-10.7 8930/3.8=10, 9466/2234=2 QD1 ILE 91 - HG2 GLU 120 far 2 43 5 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 8645 from aliabs.peaks (3.85, 2.20, 36.56 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.88: HA LEU 72 + HG2 GLU 75 OK 88 89 100 100 1.2-2.8 2216/2227=63...(19) HA MET 68 - HG2 GLU 75 far 10 97 10 - 5.5-9.1 HA LYS 36 - HG2 GLU 28 far 0 41 0 - 6.1-13.2 HA LEU 66 - HG2 GLU 28 far 0 41 0 - 7.9-13.7 HA MET 68 - HG2 GLU 28 far 0 41 0 - 8.6-14.8 Violated in 0 structures by 0.00 A. Peak 8646 from aliabs.peaks (4.15, 2.20, 36.56 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.94: HA LYS 76 + HG2 GLU 75 OK 94 100 95 100 3.6-6.2 3.0/2230=68, 8647/3.0=48...(14) HA LEU 64 - HG2 GLU 28 far 1 22 5 - 5.0-12.7 HA LEU 126 - HG2 GLU 75 far 0 100 0 - 6.8-11.1 HA GLU 120 - HG2 GLU 75 far 0 95 0 - 8.9-12.6 HA3 GLY 125 - HG2 GLU 75 far 0 100 0 - 9.2-13.9 Violated in 18 structures by 0.85 A. Peak 8647 from aliabs.peaks (4.16, 2.13, 28.78 ppm; 5.34 A): 1 out of 11 assignments used, quality = 1.00: HA LYS 76 + HB2 GLU 75 OK 100 100 100 100 4.6-5.6 3.0/2215=93, 8646/3.0=82...(14) HA LEU 126 - HB2 GLU 75 far 5 99 5 - 6.8-10.8 HA GLU 131 - HG3 PRO 118 far 3 67 5 - 5.8-13.5 HA GLU 120 - HG3 PRO 118 far 0 73 0 - 6.9-9.3 HA CYS 121 - HG3 PRO 118 far 0 59 0 - 7.7-10.6 HA PHE 38 - HG3 PRO 118 far 0 68 0 - 8.3-16.5 HA3 GLY 125 - HB2 GLU 75 far 0 100 0 - 8.7-13.8 HB2 SER 44 - HG3 PRO 118 far 0 75 0 - 8.7-15.5 HB3 SER 44 - HG3 PRO 118 far 0 76 0 - 9.6-15.8 HA GLU 120 - HB2 GLU 75 far 0 99 0 - 9.6-13.7 HA CYS 121 - HB2 GLU 75 far 0 87 0 - 10.0-14.6 Violated in 11 structures by 0.06 A. Peak 8652 from aliabs.peaks (0.71, 4.16, 54.47 ppm; 3.94 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HA LYS 76 OK 97 97 100 100 3.4-5.1 8882/8821=52, 8903=49...(32) QD2 LEU 87 + HA LYS 76 OK 75 100 75 100 3.8-7.5 2.1/8903=40, 8897/2.9=38...(33) Violated in 8 structures by 0.14 A. Peak 8653 from aliabs.peaks (0.43, 4.16, 54.47 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 82 + HA LYS 76 OK 97 97 100 100 4.2-5.8 8821=94, 8649/3.0=72...(29) Violated in 11 structures by 0.33 A. Peak 8654 from aliabs.peaks (0.73, 1.48, 31.66 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 76 OK 100 100 100 100 1.7-3.2 8882/8655=63, 11145=55...(46) QD2 LEU 87 + HB2 LYS 76 OK 93 93 100 100 2.1-5.5 2.1/11145=46...(46) Violated in 0 structures by 0.00 A. Peak 8655 from aliabs.peaks (0.42, 1.48, 31.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 82 + HB2 LYS 76 OK 83 83 100 100 2.7-4.2 8649/6812=50...(31) Violated in 2 structures by 0.02 A. Peak 8658 from aliabs.peaks (0.33, 1.17, 24.61 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 91 + HG2 LYS 76 OK 97 97 100 100 1.5-3.0 8979=77, 8661/1.8=74...(32) Violated in 0 structures by 0.00 A. Peak 8660 from aliabs.peaks (0.73, 1.53, 24.61 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 76 OK 99 99 100 100 2.0-4.3 8882/10092=44...(49) QD2 LEU 87 + HG3 LYS 76 OK 78 87 90 100 1.7-6.0 9944/1.8=35, 8665/3.0=32...(45) QD2 LEU 108 - HG3 LYS 76 far 0 65 0 - 6.0-9.5 QD2 LEU 108 - HG2 LYS 93 far 0 60 0 - 6.8-11.8 QD2 LEU 87 - HG2 LYS 93 far 0 81 0 - 6.8-11.6 QD1 LEU 87 - HG2 LYS 93 far 0 95 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 8661 from aliabs.peaks (0.34, 1.53, 24.61 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HG3 LYS 76 OK 98 98 100 100 1.3-2.7 8979/1.8=95, 8666/3.0=73...(24) QD1 ILE 91 - HG2 LYS 93 far 5 93 5 - 5.8-9.6 Violated in 0 structures by 0.00 A. Peak 8662 from aliabs.peaks (0.71, 1.54, 27.63 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HD2 LYS 76 OK 97 97 100 99 3.0-4.6 8665/1.8=35...(34) QD2 LEU 87 + HD2 LYS 76 OK 84 100 85 99 3.2-5.8 8665/1.8=41, 8897/3.5=25...(31) Violated in 12 structures by 0.16 A. Peak 8663 from aliabs.peaks (0.33, 1.54, 27.63 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.93: QD1 ILE 91 + HD2 LYS 76 OK 93 93 100 100 1.8-3.8 8666/1.8=91, 8979/3.0=75...(26) Violated in 0 structures by 0.00 A. Peak 8664 from aliabs.peaks (0.43, 1.54, 27.63 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HD2 LYS 76 OK 100 100 100 100 1.4-4.1 11718/1.8=89...(34) QD2 LEU 132 - HD2 LYS 76 far 0 73 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 8665 from aliabs.peaks (0.71, 1.36, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 87 + HD3 LYS 76 OK 89 90 100 99 2.2-4.9 8662/1.8=38...(29) QD2 LEU 87 + HD3 LYS 76 OK 88 100 90 98 3.3-5.6 8662/1.8=33...(28) QD1 ILE 83 - HD3 LYS 76 far 0 65 0 - 5.8-10.6 Violated in 10 structures by 0.15 A. Peak 8666 from aliabs.peaks (0.34, 1.36, 27.63 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HD3 LYS 76 OK 99 99 100 100 1.7-4.5 8663/1.8=70, 8979/3.0=66...(25) Violated in 6 structures by 0.11 A. Peak 8684 from aliabs.peaks (2.14, 3.52, 44.28 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLU 81 + HA2 GLY 77 OK 95 95 100 100 3.2-4.5 1.8/8771=98, 8768/1.8=91...(18) HB2 GLU 75 - HA2 GLY 77 far 5 97 5 - 6.7-7.8 HB VAL 73 - HA2 GLY 77 far 0 85 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 8685 from aliabs.peaks (1.73, 3.52, 44.28 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA2 GLY 77 OK 100 100 100 100 4.0-5.0 3.0/8771=70, 3.0/8769=69...(24) HB3 GLU 81 + HA2 GLY 77 OK 99 99 100 100 3.8-5.3 3.0/8771=70, 3.0/8769=69...(23) HB2 LYS 85 - HA2 GLY 77 far 0 90 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 8686 from aliabs.peaks (0.65, 3.52, 44.28 ppm; 6.46 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 126 + HA2 GLY 77 OK 99 99 100 100 4.4-7.5 10258=98, 8673/3.0=96...(7) QD1 ILE 83 - HA2 GLY 77 far 0 63 0 - 8.4-10.6 QD2 LEU 79 - HA2 GLY 77 far 0 89 0 - 9.1-10.0 Violated in 8 structures by 0.22 A. Peak 8687 from aliabs.peaks (0.79, 3.52, 44.28 ppm; 6.70 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 74 + HA2 GLY 77 OK 96 96 100 100 4.5-7.1 8700/3.6=99, 8672/3.0=99...(11) QD2 LEU 126 + HA2 GLY 77 OK 81 85 95 100 4.2-8.6 2.1/10258=99, ~8673=81...(5) QG2 VAL 73 + HA2 GLY 77 OK 41 92 50 90 7.5-8.9 ~8675=73, ~9920=44...(8) QG1 VAL 80 - HA2 GLY 77 far 8 85 10 - 7.9-9.4 QD1 LEU 79 - HA2 GLY 77 far 0 97 0 - 8.3-9.0 QD1 LEU 72 - HA2 GLY 77 far 0 87 0 - 8.8-10.3 QD2 LEU 72 - HA2 GLY 77 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8688 from aliabs.peaks (2.14, 4.37, 44.28 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLU 81 + HA3 GLY 77 OK 97 97 100 100 1.5-3.5 1.8/8773=99, 8768=96...(16) HB VAL 73 - HA3 GLY 77 far 0 78 0 - 7.2-9.3 HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 8689 from aliabs.peaks (1.74, 4.37, 44.28 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HA3 GLY 77 OK 100 100 100 100 2.8-4.2 3.0/8768=75, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.5-4.1 3.0/8768=75, 3.0/8773=74...(22) HB2 LYS 85 - HA3 GLY 77 far 0 85 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 8690 from aliabs.peaks (2.28, 3.52, 44.28 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.95: HG3 GLU 81 + HA2 GLY 77 OK 89 89 100 100 4.7-5.8 1.8/8684=100...(18) HG3 GLU 75 + HA2 GLY 77 OK 57 95 70 86 6.5-8.6 ~8676=63, 8679/3.0=45...(4) HG2 GLU 120 - HA2 GLY 77 far 5 99 5 - 8.1-14.4 HG3 GLU 120 - HA2 GLY 77 far 0 95 0 - 8.3-12.8 HG3 GLU 90 - HA2 GLY 77 far 0 85 0 - 9.2-13.2 HG2 GLU 90 - HA2 GLY 77 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 8704 from aliabs.peaks (0.65, 3.08, 43.05 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 126 + HA2 GLY 78 OK 95 100 95 100 1.6-5.6 10256=99, 10253/1.8=92...(19) QD2 LEU 79 - HA2 GLY 78 far 0 97 0 - 5.7-6.6 HB3 LEU 116 - HA2 GLY 78 far 0 71 0 - 9.0-12.7 Violated in 2 structures by 0.14 A. Peak 8705 from aliabs.peaks (0.78, 3.08, 43.05 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.76: QG2 THR 74 + HA2 GLY 78 OK 76 76 100 100 2.4-4.2 8700/3.0=62, 9954=52...(16) QD1 LEU 79 - HA2 GLY 78 poor 20 78 25 - 4.9-6.4 QG2 VAL 73 - HA2 GLY 78 far 10 100 10 - 4.9-7.3 QD1 LEU 72 - HA2 GLY 78 far 0 99 0 - 7.8-10.5 QD2 LEU 72 - HA2 GLY 78 far 0 93 0 - 8.2-10.7 QD2 LEU 95 - HA2 GLY 78 far 0 83 0 - 8.3-14.9 QD2 LEU 108 - HA2 GLY 78 far 0 87 0 - 8.5-12.3 QD1 ILE 136 - HA2 GLY 78 far 0 100 0 - 8.6-10.6 Violated in 1 structures by 0.01 A. Peak 8706 from aliabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 132 + HA2 GLY 78 OK 79 100 100 79 6.0-8.2 9598/8707=72...(4) QG2 VAL 82 + HA2 GLY 78 OK 66 68 100 96 4.3-5.8 8585/8707=56...(7) Violated in 0 structures by 0.00 A. Peak 8707 from aliabs.peaks (0.09, 3.08, 43.05 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8708 from aliabs.peaks (1.70, 4.28, 43.05 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 85 - HA3 GLY 78 far 0 76 0 - 9.4-10.7 Violated in 20 structures by 3.37 A. Peak 8709 from aliabs.peaks (1.86, 4.28, 43.05 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 126 + HA3 GLY 78 OK 100 100 100 100 1.6-5.5 3.1/10253=100, ~10256=93...(18) HB VAL 80 + HA3 GLY 78 OK 24 63 100 39 4.2-6.7 2.1/8762=24...(4) HB3 LYS 76 + HA3 GLY 78 OK 24 100 90 27 6.2-8.4 8592/8712=23, 8597/8710=2 HB3 LYS 85 - HA3 GLY 78 far 0 98 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8710 from aliabs.peaks (0.79, 4.28, 43.05 ppm; 4.08 A): 2 out of 9 assignments used, quality = 0.98: QG2 THR 74 + HA3 GLY 78 OK 94 99 95 100 1.8-5.6 8700/3.0=69, 8705/1.8=64...(17) QD2 LEU 126 + HA3 GLY 78 OK 64 92 70 100 3.3-6.5 2.1/10253=86, ~10256=56...(17) QD1 LEU 79 - HA3 GLY 78 far 5 99 5 - 5.4-6.1 QG1 VAL 80 - HA3 GLY 78 far 5 92 5 - 5.5-7.4 QG2 VAL 73 - HA3 GLY 78 far 4 85 5 - 5.1-7.6 QD2 LEU 72 - HA3 GLY 78 far 0 100 0 - 8.2-11.3 QD1 LEU 72 - HA3 GLY 78 far 0 78 0 - 8.2-10.8 QD1 ILE 136 - HA3 GLY 78 far 0 90 0 - 8.3-10.3 QD2 LEU 95 - HA3 GLY 78 far 0 100 0 - 9.6-14.1 Violated in 11 structures by 0.19 A. Peak 8711 from aliabs.peaks (0.64, 4.28, 43.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 126 + HA3 GLY 78 OK 97 97 100 100 2.5-4.7 10253=95, 10256/1.8=83...(16) QD2 LEU 79 - HA3 GLY 78 far 0 100 0 - 6.0-6.7 Violated in 5 structures by 0.07 A. Peak 8712 from aliabs.peaks (0.10, 4.28, 43.05 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.76: QG1 VAL 73 + HA3 GLY 78 OK 76 76 100 100 3.3-5.2 8707/1.8=80...(14) Violated in 5 structures by 0.09 A. Peak 8714 from aliabs.peaks (0.42, 3.14, 58.71 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 132 + HA LEU 79 OK 93 95 100 98 4.1-5.7 8738/3.8=65...(16) QG2 VAL 82 + HA LEU 79 OK 92 92 100 100 2.0-4.3 10006=87, 2.1/2364=77...(22) HG3 LYS 123 - HA LEU 79 far 0 57 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 8715 from aliabs.peaks (0.11, 3.14, 58.71 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.88: QG1 VAL 73 + HA LEU 79 OK 88 89 100 99 1.1-1.6 8797/10006=50...(26) Violated in 0 structures by 0.00 A. Peak 8716 from aliabs.peaks (7.15, 0.64, 26.93 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.95: QD TYR 117 + QD2 LEU 79 OK 95 96 100 100 3.0-5.1 2.2/9981=68...(12) QE TYR 115 - QD2 LEU 79 far 0 71 0 - 7.7-10.1 QD PHE 106 - QD2 LEU 79 far 0 73 0 - 9.5-12.5 Violated in 7 structures by 0.15 A. Peak 8717 from aliabs.peaks (6.92, 0.64, 26.93 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 112 + QD2 LEU 79 OK 97 97 100 100 2.0-4.1 8719/2.1=76...(28) Violated in 2 structures by 0.02 A. Peak 8718 from aliabs.peaks (6.84, 0.64, 26.93 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 88 + QD2 LEU 79 OK 98 98 100 100 3.5-5.9 9977/2.1=97, ~8721=65...(21) H LYS 76 - QD2 LEU 79 far 0 63 0 - 7.3-9.4 QD PHE 67 - QD2 LEU 79 far 0 98 0 - 8.2-11.2 Violated in 11 structures by 0.28 A. Peak 8725 from aliabs.peaks (2.76, 0.64, 26.93 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.99: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 2.4-5.2 1.8/9326=80, 3.0/9323=56...(19) HB3 TYR 70 + QD2 LEU 79 OK 34 60 85 67 2.7-6.5 1.8/2390=18, ~8480=15...(17) HE2 LYS 114 - QD2 LEU 79 far 10 99 10 - 4.6-9.8 HB3 TYR 119 - QD2 LEU 79 lone 0 73 35 1 4.3-7.9 HE3 LYS 76 - QD2 LEU 79 far 0 100 0 - 6.7-10.7 HB2 PHE 38 - QD2 LEU 79 far 0 98 0 - 7.4-13.4 HE2 LYS 76 - QD2 LEU 79 far 0 100 0 - 8.0-11.3 HG3 GLN 111 - QD2 LEU 79 far 0 65 0 - 8.3-11.0 HB2 ASN 96 - QD2 LEU 79 far 0 95 0 - 8.7-17.9 HB3 ASP 137 - QD2 LEU 79 far 0 100 0 - 9.7-11.8 Violated in 6 structures by 0.08 A. Peak 8726 from aliabs.peaks (3.23, 0.64, 26.93 ppm; 4.52 A): 2 out of 8 assignments used, quality = 0.95: HB3 TYR 117 + QD2 LEU 79 OK 85 96 90 99 3.0-7.1 2.7/8716=76...(10) HB2 TYR 112 + QD2 LEU 79 OK 68 68 100 100 2.3-6.0 2.7/8717=87, ~8719=53...(22) HD3 ARG 124 - QD2 LEU 79 far 15 100 15 - 4.5-9.8 HA VAL 73 - QD2 LEU 79 far 10 65 15 - 5.5-7.1 HD2 ARG 140 - QD2 LEU 79 far 0 97 0 - 7.8-12.1 HG3 MET 46 - QD2 LEU 79 far 0 95 0 - 7.8-11.7 HD3 ARG 140 - QD2 LEU 79 far 0 97 0 - 8.8-11.8 HA LEU 39 - QD2 LEU 79 far 0 63 0 - 8.8-11.1 Violated in 4 structures by 0.04 A. Peak 8727 from aliabs.peaks (3.42, 0.64, 26.93 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.95: HB3 TYR 112 + QD2 LEU 79 OK 92 97 95 100 3.1-6.3 2.7/8717=91...(20) HA THR 74 + QD2 LEU 79 OK 39 97 45 90 4.5-7.3 8604/8739=43, 8603=27...(23) Violated in 7 structures by 0.11 A. Peak 8728 from aliabs.peaks (3.60, 0.64, 26.93 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.92: HA ARG 109 + QD2 LEU 79 OK 92 98 95 99 4.3-6.9 9267/8718=64...(20) Violated in 11 structures by 0.44 A. Peak 8729 from aliabs.peaks (3.99, 0.64, 26.93 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 2.0-4.3 9319=87, 3.0/9317=64...(23) HB3 SER 127 - QD2 LEU 79 lone 3 100 25 13 4.7-8.0 4.0/7587=8, 10364/2.1=4 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 5.9-8.2 HA LEU 69 - QD2 LEU 79 far 0 90 0 - 6.4-8.8 HA GLU 122 - QD2 LEU 79 far 0 83 0 - 7.3-10.8 HA GLU 75 - QD2 LEU 79 far 0 97 0 - 8.1-11.1 HB3 SER 138 - QD2 LEU 79 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 8730 from aliabs.peaks (3.02, 0.80, 22.65 ppm; 3.86 A): 1 out of 14 assignments used, quality = 0.77: HB3 ASP 65 + QD2 LEU 95 OK 77 88 90 98 1.8-5.5 1.8/8382=62...(21) HB3 ASP 65 - QD2 LEU 72 poor 11 64 35 49 4.4-8.3 8384=14, 1.8/8382=8...(10) HB2 PHE 67 - QD2 LEU 95 far 10 98 10 - 4.8-8.6 HE2 LYS 34 - QD2 LEU 95 far 3 56 5 - 5.0-16.5 HE2 LYS 34 - QD2 LEU 72 far 0 38 0 - 5.7-17.4 HE2 LYS 34 - QG2 THR 74 far 0 46 0 - 6.1-20.3 HB2 PHE 67 - QD2 LEU 72 far 0 75 0 - 6.5-9.4 HB3 ASN 128 - QG2 THR 74 far 0 49 0 - 7.0-12.1 HB3 ASN 128 - QD1 LEU 79 far 0 63 0 - 7.3-11.4 HB2 PHE 67 - QG2 THR 74 far 0 87 0 - 7.7-11.5 HB3 ASP 65 - QG2 THR 74 far 0 75 0 - 9.1-13.5 HB3 ASP 65 - QD1 LEU 79 far 0 92 0 - 9.7-13.3 HE2 LYS 34 - QD1 LEU 79 far 0 60 0 - 9.8-22.5 HB2 PHE 67 - QD1 LEU 79 far 0 100 0 - 9.8-12.2 Violated in 11 structures by 0.37 A. Peak 8732 from aliabs.peaks (3.64, 0.80, 22.65 ppm; 3.65 A): 5 out of 14 assignments used, quality = 0.98: HA THR 92 + QD2 LEU 95 OK 75 76 100 98 1.5-4.7 9067/2.1=42...(31) HA2 GLY 94 + QD2 LEU 72 OK 66 71 95 98 1.8-5.1 9053=39, 1.8/11723=39...(22) HA2 GLY 94 + QD2 LEU 95 OK 49 95 65 79 2.5-6.3 3.5/3151=31...(14) HA ARG 109 + QD1 LEU 79 OK 39 57 90 75 2.7-5.5 7354/9298=20, 9271=19...(16) HA THR 92 + QD2 LEU 72 OK 24 54 65 70 3.5-7.4 2.9/9012=16, 3.6/9035=13...(18) HD3 PRO 12 - QD2 LEU 95 far 0 98 0 - 6.5-18.7 HA ARG 109 - QD2 LEU 95 far 0 54 0 - 6.9-12.0 HA THR 92 - QD1 LEU 79 far 0 81 0 - 7.6-11.4 HA ARG 109 - QD2 LEU 72 far 0 36 0 - 8.2-11.7 HA ARG 109 - QG2 THR 74 far 0 44 0 - 8.3-12.4 HA2 GLY 94 - QG2 THR 74 far 0 83 0 - 8.6-12.7 HD3 PRO 12 - QD2 LEU 72 far 0 75 0 - 8.7-21.4 HA2 GLY 94 - QD1 LEU 79 far 0 98 0 - 9.4-14.1 HA THR 92 - QG2 THR 74 far 0 64 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 8733 from aliabs.peaks (4.00, 0.80, 22.65 ppm; 3.75 A): 4 out of 22 assignments used, quality = 1.00: HA MET 113 + QD1 LEU 79 OK 93 100 95 98 3.4-5.5 8729/2.1=54...(24) HA LEU 69 + QD2 LEU 95 OK 89 94 95 99 1.5-5.4 9066/2.1=62, 2.9/9930=60...(36) HA GLU 75 + QG2 THR 74 OK 64 72 95 94 3.9-5.5 6794/4.3=42, 9968=35...(12) HA LEU 69 + QD2 LEU 72 OK 62 70 90 98 1.9-5.9 9957/2.1=38, 8468=28...(34) HA LEU 69 - QD1 LEU 79 far 10 97 10 - 5.2-9.1 HA VAL 63 - QD2 LEU 95 far 7 69 10 - 4.8-10.5 HB3 SER 127 - QG2 THR 74 poor 5 87 25 25 1.9-8.4 4.0/7588=15...(4) HB3 SER 127 - QD1 LEU 79 far 5 100 5 - 5.0-8.4 HA GLU 75 - QD2 LEU 72 far 0 61 0 - 5.7-8.2 HA LEU 69 - QG2 THR 74 far 0 82 0 - 5.9-9.6 HA MET 113 - QG2 THR 74 far 0 87 0 - 6.8-12.0 HA LYS 114 - QD1 LEU 79 far 0 100 0 - 7.3-9.0 HA GLU 122 - QG2 THR 74 far 0 77 0 - 7.6-10.2 HA MET 113 - QD2 LEU 95 far 0 98 0 - 8.3-13.0 HA GLU 75 - QD1 LEU 79 far 0 89 0 - 8.4-10.3 HA GLU 75 - QD2 LEU 95 far 0 84 0 - 8.7-13.2 HB3 SER 138 - QD1 LEU 79 far 0 100 0 - 8.8-10.5 HA VAL 63 - QD2 LEU 72 far 0 48 0 - 9.4-13.5 HA GLU 122 - QD1 LEU 79 far 0 93 0 - 9.4-12.2 HB2 SER 138 - QD1 LEU 79 far 0 100 0 - 9.5-11.7 HB2 SER 103 - QD2 LEU 95 far 0 89 0 - 9.9-13.9 HA MET 113 - QD2 LEU 72 far 0 75 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 8734 from aliabs.peaks (2.25, 0.64, 26.93 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 79 OK 100 100 100 100 3.3-5.3 9326=100, 1.8/8725=54...(22) HB3 MET 113 + QD2 LEU 79 OK 66 78 85 100 1.7-5.5 3.0/9326=60, 9323=53...(22) HG2 GLU 131 - QD2 LEU 79 far 0 71 0 - 6.3-9.1 HG3 PRO 129 - QD2 LEU 79 far 0 93 0 - 7.1-9.6 Violated in 8 structures by 0.04 A. Peak 8735 from aliabs.peaks (1.98, 0.64, 26.93 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.82: QE MET 113 + QD2 LEU 79 OK 68 68 100 100 1.5-5.1 9577/8738=71...(26) HB3 ARG 124 + QD2 LEU 79 OK 43 92 75 62 5.1-8.3 9483=25, 11081/4295=21...(8) HB3 GLU 122 - QD2 LEU 79 far 0 65 0 - 6.2-10.7 HB2 GLN 111 - QD2 LEU 79 far 0 90 0 - 6.7-9.8 HB3 GLU 75 - QD2 LEU 79 far 0 100 0 - 8.1-11.7 HB2 LYS 34 - QD2 LEU 79 far 0 90 0 - 8.8-19.0 Violated in 3 structures by 0.01 A. Peak 8736 from aliabs.peaks (1.76, 0.64, 26.93 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.55: HB ILE 83 + QD2 LEU 79 OK 55 93 60 99 5.5-6.6 9996/2.1=34, ~2401=28...(25) HB2 GLU 81 - QD2 LEU 79 far 4 87 5 - 6.1-7.7 HG LEU 66 - QD2 LEU 79 far 0 100 0 - 6.8-10.1 HG LEU 95 - QD2 LEU 79 far 0 100 0 - 7.0-12.5 HB2 ARG 49 - QD2 LEU 79 far 0 90 0 - 8.0-11.5 HG3 ARG 140 - QD2 LEU 79 far 0 89 0 - 8.7-10.8 HB3 ARG 35 - QD2 LEU 79 far 0 97 0 - 8.8-16.1 HG LEU 72 - QD2 LEU 79 far 0 65 0 - 9.3-11.6 HG LEU 39 - QD2 LEU 79 far 0 90 0 - 10.0-12.4 Violated in 20 structures by 1.43 A. Peak 8737 from aliabs.peaks (0.95, 0.64, 26.93 ppm; 4.82 A): 1 out of 8 assignments used, quality = 0.37: QG2 ILE 91 + QD2 LEU 79 OK 37 99 50 76 5.2-6.7 10648/8739=36...(9) QG2 THR 51 - QD2 LEU 79 far 14 90 15 - 6.0-8.5 HB2 LEU 108 - QD2 LEU 79 poor 8 71 30 39 5.5-9.0 8588/8739=14...(7) QG1 VAL 53 - QD2 LEU 79 far 0 89 0 - 7.2-10.9 QD1 LEU 29 - QD2 LEU 79 far 0 71 0 - 8.0-12.3 HG3 ARG 35 - QD2 LEU 79 far 0 97 0 - 9.4-15.3 QD2 LEU 29 - QD2 LEU 79 far 0 57 0 - 9.4-13.3 QG2 VAL 63 - QD2 LEU 79 far 0 100 0 - 9.6-13.7 Violated in 20 structures by 1.32 A. Peak 8738 from aliabs.peaks (0.40, 0.64, 26.93 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QD2 LEU 79 OK 98 98 100 100 1.5-2.3 9571/9981=33...(34) HG3 LYS 123 - QD2 LEU 79 far 0 99 0 - 6.3-10.1 Violated in 0 structures by 0.00 A. Peak 8739 from aliabs.peaks (0.11, 0.64, 26.93 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.89: QG1 VAL 73 + QD2 LEU 79 OK 89 89 100 100 2.3-4.2 8715/3.8=71...(34) Violated in 0 structures by 0.00 A. Peak 8742 from aliabs.peaks (0.68, 3.13, 67.65 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 83 + HA VAL 80 OK 100 100 100 100 1.9-3.5 9984/2426=63...(29) HB3 LEU 116 - HA VAL 80 far 0 100 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 8743 from aliabs.peaks (0.42, 3.13, 67.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HA VAL 80 OK 99 99 100 100 3.8-5.3 8756/2426=100...(40) QG2 VAL 82 + HA VAL 80 OK 83 83 100 100 5.5-6.7 4.4/2411=90...(19) Violated in 0 structures by 0.00 A. Peak 8744 from aliabs.peaks (1.30, 3.13, 67.65 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 79 + HA VAL 80 OK 99 99 100 100 3.1-5.0 2.1/2408=45...(36) HG12 ILE 83 + HA VAL 80 OK 85 85 100 100 3.5-4.8 2.1/8742=96, 3.0/2412=81...(24) HG LEU 87 - HA VAL 80 far 0 98 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 8745 from aliabs.peaks (1.52, 3.13, 67.65 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 135 + HA VAL 80 OK 93 93 100 100 2.0-4.0 9646=77, 9627/3.2=60...(27) HB3 LEU 79 + HA VAL 80 OK 62 71 90 97 3.8-5.5 3.1/2408=32...(33) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 6.6-8.8 HD2 LYS 76 - HA VAL 80 far 0 83 0 - 6.9-12.5 HG3 LYS 76 - HA VAL 80 far 0 98 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 8746 from aliabs.peaks (4.06, 3.13, 67.65 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.90: HA LEU 132 + HA VAL 80 OK 90 90 100 100 2.3-3.9 8748/2426=97...(29) HD3 PRO 118 - HA VAL 80 far 0 63 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 8747 from aliabs.peaks (3.84, 0.91, 24.85 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 127 + QG2 VAL 80 OK 100 100 100 100 1.9-3.8 9520=74, 1.8/9991=72...(19) HD2 PRO 118 - QG2 VAL 80 far 5 97 5 - 4.5-9.2 HA GLN 133 - QG2 VAL 80 far 0 100 0 - 5.5-5.8 HA THR 110 - QG2 VAL 80 far 0 63 0 - 8.2-10.4 Violated in 2 structures by 0.01 A. Peak 8748 from aliabs.peaks (4.07, 0.91, 24.85 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 132 + QG2 VAL 80 OK 97 97 100 100 1.6-1.9 11616=55, 4511/8755=53...(28) HD3 PRO 118 - QG2 VAL 80 far 0 78 0 - 4.7-8.8 Violated in 0 structures by 0.00 A. Peak 8750 from aliabs.peaks (2.46, 0.91, 24.85 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + QG2 VAL 80 OK 100 100 100 100 1.8-4.8 2.9/8752=60, 1.8/8751=56...(31) HB3 GLU 131 + QG2 VAL 80 OK 92 92 100 100 3.3-3.9 1.8/8752=76, ~8759=49...(36) Violated in 0 structures by 0.00 A. Peak 8751 from aliabs.peaks (2.27, 0.91, 24.85 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 1.5-4.4 2.9/8752=67, 1.8/9563=52...(30) HB3 MET 113 - QG2 VAL 80 poor 17 99 25 69 5.0-8.4 9324/8756=43...(7) HG2 GLU 120 - QG2 VAL 80 lone 2 87 35 7 4.8-8.7 4371/9952=3, 9560=2, 1.8/9560=1 HG3 GLU 120 - QG2 VAL 80 lone 2 73 50 6 3.7-7.9 1.8/9560=2, 11001/9952=1, 9560=1 HG2 MET 113 - QG2 VAL 80 far 0 93 0 - 5.7-8.2 HG3 GLU 81 - QG2 VAL 80 far 0 63 0 - 6.0-7.5 HG3 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.4-7.4 Violated in 1 structures by 0.01 A. Peak 8752 from aliabs.peaks (2.08, 0.91, 24.85 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 1.8-4.1 8759/2.1=68, 10291=65...(35) HB2 PRO 129 - QG2 VAL 80 far 0 97 0 - 6.1-6.9 HG2 GLU 122 - QG2 VAL 80 far 0 90 0 - 7.3-12.3 HD2 ARG 49 - QG2 VAL 80 far 0 100 0 - 8.5-12.9 Violated in 10 structures by 0.10 A. Peak 8753 from aliabs.peaks (1.52, 0.91, 24.85 ppm; 3.20 A): 2 out of 7 assignments used, quality = 0.97: QB ALA 135 + QG2 VAL 80 OK 93 93 100 100 2.8-3.9 9627/2.1=60...(25) HB3 LEU 79 + QG2 VAL 80 OK 63 71 95 94 2.8-4.7 4.1/6865=33...(33) HD2 LYS 76 - QG2 VAL 80 far 0 83 0 - 7.2-11.9 HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 7.2-9.6 HG3 LYS 76 - QG2 VAL 80 far 0 98 0 - 8.8-10.4 HB2 GLU 122 - QG2 VAL 80 far 0 100 0 - 8.9-13.8 HB2 LYS 123 - QG2 VAL 80 far 0 97 0 - 9.6-13.7 Violated in 4 structures by 0.03 A. Peak 8754 from aliabs.peaks (1.27, 0.91, 24.85 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QG2 VAL 80 OK 100 100 100 100 1.5-3.3 1.8/9987=65, 3.2/8755=60...(36) Violated in 0 structures by 0.00 A. Peak 8755 from aliabs.peaks (0.59, 0.91, 24.85 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 132 + QG2 VAL 80 OK 93 93 100 100 1.8-3.2 9600=50, 2.1/9596=47...(32) QG1 VAL 71 - QG2 VAL 80 far 0 99 0 - 9.4-11.2 QD1 LEU 66 - QG2 VAL 80 far 0 93 0 - 9.5-11.9 Violated in 4 structures by 0.05 A. Peak 8756 from aliabs.peaks (0.41, 0.91, 24.85 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 132 + QG2 VAL 80 OK 100 100 100 100 2.7-4.0 9596=100, 2.1/8755=82...(37) QG2 VAL 82 - QG2 VAL 80 far 0 60 0 - 5.6-6.9 HG3 LYS 123 - QG2 VAL 80 far 0 90 0 - 9.7-12.8 Violated in 6 structures by 0.06 A. Peak 8757 from aliabs.peaks (2.74, 0.81, 21.79 ppm; 4.57 A): 3 out of 30 assignments used, quality = 0.96: HB2 ASN 84 + QG1 VAL 80 OK 84 85 100 99 3.2-5.4 3.5/8765=79, 3.5/8847=58...(10) HB3 GLU 120 + QD2 LEU 126 OK 67 80 90 93 2.0-6.3 ~9494=26, ~9494=25...(20) HB3 TYR 70 + QG2 THR 74 OK 23 54 60 70 3.7-8.2 3.0/8761=53...(7) HB3 TYR 70 - QD2 LEU 126 poor 18 85 50 42 3.8-9.6 3.0/8761=29, 1.8/2420=8...(6) HB3 GLU 120 - QG2 THR 74 poor 14 49 85 34 2.1-7.3 2055/8761=11, 4.6/9450=5...(10) HG3 MET 113 - QG1 VAL 80 far 10 100 10 - 6.1-8.4 HE3 LYS 76 - QG2 THR 74 far 7 49 15 - 5.1-9.0 HB3 TYR 70 - QD2 LEU 72 far 6 40 15 - 5.9-8.7 HE3 LYS 76 - QD2 LEU 72 far 5 36 15 - 5.1-8.8 HE2 LYS 76 - QD2 LEU 72 far 2 42 5 - 4.0-8.3 HB2 ASN 96 - QD2 LEU 72 far 0 48 0 - 6.1-9.7 HG3 MET 113 - QG2 THR 74 far 0 63 0 - 6.3-12.7 HE2 LYS 76 - QG2 THR 74 far 0 56 0 - 6.3-9.4 HE3 LYS 76 - QG1 VAL 80 far 0 87 0 - 6.7-11.8 HB3 ASP 137 - QG1 VAL 80 far 0 92 0 - 6.8-8.5 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 7.0-11.0 HB2 PHE 38 - QG2 THR 74 far 0 41 0 - 7.4-13.5 HE3 LYS 76 - QD2 LEU 126 far 0 80 0 - 7.4-11.8 HE2 LYS 76 - QG1 VAL 80 far 0 95 0 - 7.5-12.0 HB3 GLU 120 - QD2 LEU 72 far 0 36 0 - 7.5-12.3 HB2 PHE 38 - QD2 LEU 126 far 0 69 0 - 7.7-15.2 HE2 LYS 76 - QD2 LEU 126 far 0 88 0 - 8.4-11.6 HB2 PHE 38 - QD2 LEU 72 far 0 30 0 - 8.7-13.7 HG3 MET 113 - QD2 LEU 126 far 0 95 0 - 8.7-14.3 HE2 LYS 114 - QG1 VAL 80 far 0 83 0 - 8.8-14.1 HB3 TYR 70 - QG1 VAL 80 far 0 92 0 - 9.6-12.7 HB2 ASN 96 - QG2 THR 74 far 0 64 0 - 9.6-17.2 HB2 ASN 84 - QD2 LEU 126 far 0 78 0 - 9.7-14.7 HE2 LYS 114 - QG2 THR 74 far 0 46 0 - 9.8-16.6 HB2 ASN 84 - QG2 THR 74 far 0 48 0 - 9.9-12.2 Violated in 1 structures by 0.01 A. Peak 8759 from aliabs.peaks (2.07, 0.81, 21.79 ppm; 3.69 A): 1 out of 21 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 2.6-4.4 8752/2.1=60, 10404=60...(26) HB2 LEU 26 - QD2 LEU 72 far 2 40 5 - 4.9-10.7 HG2 GLU 122 - QD2 LEU 126 far 0 59 0 - 6.2-9.8 HB2 GLU 131 - QG2 THR 74 far 0 46 0 - 6.2-12.1 HB2 PRO 129 - QD2 LEU 126 far 0 74 0 - 6.7-11.5 HG2 GLU 122 - QG2 THR 74 far 0 35 0 - 7.1-11.2 HB2 GLU 131 - QD2 LEU 126 far 0 76 0 - 7.2-11.6 HA ARG 35 - QG2 THR 74 far 0 63 0 - 7.6-15.2 HB2 PRO 129 - QG2 THR 74 far 0 45 0 - 7.7-12.8 HB2 PRO 129 - QG1 VAL 80 far 0 81 0 - 7.9-9.0 HG3 PRO 33 - QD2 LEU 72 far 0 31 0 - 8.0-16.2 HA ARG 35 - QD2 LEU 72 far 0 47 0 - 8.1-12.5 HA ARG 35 - QD2 LEU 126 far 0 96 0 - 8.2-17.2 HB2 LEU 26 - QG2 THR 74 far 0 54 0 - 8.3-14.5 HB3 GLN 62 - QD2 LEU 72 far 0 47 0 - 8.6-13.0 HG2 PRO 98 - QD2 LEU 72 far 0 33 0 - 8.6-14.0 HG3 PRO 98 - QD2 LEU 72 far 0 45 0 - 8.8-14.8 HB2 PRO 33 - QD2 LEU 72 far 0 25 0 - 9.4-16.2 HG2 GLU 122 - QG1 VAL 80 far 0 65 0 - 9.8-14.8 HB2 LEU 26 - QD2 LEU 126 far 0 85 0 - 9.9-16.4 HG3 PRO 33 - QG2 THR 74 far 0 43 0 - 9.9-20.1 Violated in 10 structures by 0.21 A. Peak 8760 from aliabs.peaks (1.29, 0.81, 21.79 ppm; 3.77 A): 2 out of 17 assignments used, quality = 0.86: HG LEU 79 + QG1 VAL 80 OK 64 89 75 96 4.3-6.1 8744/3.2=21, ~2428=18...(37) HB2 LEU 132 + QG1 VAL 80 OK 62 65 95 100 3.6-5.5 8754/2.1=63...(45) HG3 LYS 24 - QD2 LEU 72 poor 12 41 30 - 2.8-14.5 HG LEU 79 - QG2 THR 74 far 8 51 15 - 4.3-8.6 HG LEU 79 - QD2 LEU 126 far 4 82 5 - 5.2-10.0 HB2 LEU 132 - QG2 THR 74 far 0 35 0 - 5.4-10.8 HB2 LEU 132 - QD2 LEU 126 far 0 59 0 - 5.5-10.1 HB3 LEU 97 - QD2 LEU 72 far 0 24 0 - 6.3-11.0 HG LEU 87 - QD2 LEU 72 far 0 34 0 - 6.4-10.2 QB ALA 104 - QD2 LEU 72 far 0 48 0 - 6.6-10.3 QG2 THR 99 - QD2 LEU 72 far 0 29 0 - 6.7-10.4 HG3 LYS 24 - QG2 THR 74 far 0 55 0 - 7.7-19.1 HG LEU 87 - QG2 THR 74 far 0 46 0 - 8.1-10.6 HG LEU 87 - QG1 VAL 80 far 0 83 0 - 8.3-10.6 HG LEU 79 - QD2 LEU 72 far 0 37 0 - 8.4-11.8 HG3 LYS 24 - QD2 LEU 126 far 0 87 0 - 9.1-20.9 HG LEU 87 - QD2 LEU 126 far 0 76 0 - 9.9-12.7 Violated in 16 structures by 0.38 A. Peak 8761 from aliabs.peaks (4.33, 0.81, 21.79 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.22: HA TYR 70 + QG2 THR 74 OK 22 54 65 63 3.4-7.0 6771/4.0=28, 8480=17...(13) HA TYR 70 - QD2 LEU 126 poor 11 85 35 37 4.5-8.8 8480=8, 6771/6782=8...(10) HA TYR 70 - QD2 LEU 72 far 4 40 10 - 4.7-7.5 HA ARG 89 - QD2 LEU 72 far 0 23 0 - 6.4-10.5 HA TYR 70 - QG1 VAL 80 far 0 92 0 - 8.7-11.1 HA ILE 56 - QD2 LEU 72 far 0 42 0 - 9.9-14.5 Violated in 13 structures by 1.10 A. Peak 8762 from aliabs.peaks (4.31, 0.91, 24.85 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.90: HA PRO 118 + QG2 VAL 80 OK 81 96 100 85 3.6-7.6 3.6/11705=44...(6) HA3 GLY 78 + QG2 VAL 80 OK 47 60 100 78 4.2-6.0 3.6/9963=74, 8709/2.1=6...(5) Violated in 0 structures by 0.00 A. Peak 8764 from aliabs.peaks (6.56, 0.91, 24.85 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.66: QE TYR 117 + QG2 VAL 80 OK 66 100 70 94 3.8-7.7 9571/9596=58...(7) Violated in 19 structures by 1.38 A. Peak 8765 from aliabs.peaks (6.64, 0.81, 21.79 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8768 from aliabs.peaks (4.36, 2.15, 35.27 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.93: HA3 GLY 77 + HG2 GLU 81 OK 93 93 100 100 1.5-3.5 1.8/8769=81, 8773/1.8=77...(17) HA TYR 70 - HG2 GLU 81 far 0 97 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 8769 from aliabs.peaks (3.51, 2.15, 35.27 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 77 + HG2 GLU 81 OK 99 99 100 100 3.2-4.5 1.8/8768=91, 8771/1.8=86...(18) Violated in 0 structures by 0.00 A. Peak 8770 from aliabs.peaks (2.96, 2.15, 35.27 ppm; 6.35 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 85 + HG2 GLU 81 OK 97 97 100 100 2.0-6.9 3.5/10043=85...(35) HE3 LYS 85 + HG2 GLU 81 OK 90 90 100 100 2.8-7.1 3.5/10043=85...(34) HA VAL 71 - HG2 GLU 81 far 0 83 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8771 from aliabs.peaks (3.51, 2.29, 35.27 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: HA2 GLY 77 + HG3 GLU 81 OK 93 93 100 100 4.7-5.8 1.8/8773=94, 8769/1.8=88...(17) Violated in 19 structures by 0.54 A. Peak 8773 from aliabs.peaks (4.36, 2.29, 35.27 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.93: HA3 GLY 77 + HG3 GLU 81 OK 93 93 100 100 3.2-4.5 1.8/8771=93, 8768/1.8=90...(16) HA TYR 70 - HG3 GLU 81 far 0 97 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 8779 from aliabs.peaks (1.53, 2.15, 35.27 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 85 + HG2 GLU 81 OK 100 100 100 100 3.4-5.3 10043=48, 1.8/10042=46...(41) HG3 LYS 76 + HG2 GLU 81 OK 50 100 60 83 4.5-5.9 11717/8782=27...(21) HD2 LYS 76 + HG2 GLU 81 OK 31 92 45 74 2.6-7.1 8664/8782=25...(16) HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 6.6-9.0 QB ALA 135 - HG2 GLU 81 far 0 98 0 - 6.8-9.5 Violated in 4 structures by 0.03 A. Peak 8780 from aliabs.peaks (1.33, 2.15, 35.27 ppm; 4.80 A): 3 out of 5 assignments used, quality = 0.99: HG2 LYS 85 + HG2 GLU 81 OK 95 100 95 100 2.7-6.4 10042=83, 1.8/10043=72...(38) HG LEU 87 + HG2 GLU 81 OK 63 85 75 100 4.0-7.3 2.1/8892=65, 2.1/8781=41...(22) HD3 LYS 76 + HG2 GLU 81 OK 25 60 50 82 2.4-7.7 3.0/8779=22...(15) HG LEU 79 - HG2 GLU 81 far 0 78 0 - 7.0-10.1 HG12 ILE 83 - HG2 GLU 81 far 0 98 0 - 7.7-10.5 Violated in 1 structures by 0.02 A. Peak 8781 from aliabs.peaks (0.71, 2.15, 35.27 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG2 GLU 81 OK 100 100 100 100 3.9-5.9 2.1/8892=65...(34) QD1 LEU 87 + HG2 GLU 81 OK 90 90 100 100 2.1-4.3 8892=71, 8893/1.8=46...(34) QD1 ILE 83 - HG2 GLU 81 poor 10 65 35 43 5.3-8.4 8775/2455=16, 8785/3.0=9...(6) Violated in 0 structures by 0.00 A. Peak 8782 from aliabs.peaks (0.42, 2.15, 35.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 82 + HG2 GLU 81 OK 92 92 100 100 2.3-4.9 3.2/2461=99, 8790/1.8=97...(37) QD2 LEU 132 - HG2 GLU 81 far 5 95 5 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 8783 from aliabs.peaks (0.43, 1.74, 29.11 ppm; 4.55 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 82 + HB2 GLU 81 OK 98 98 100 100 3.2-4.8 6896/4.6=63, 8790/3.0=59...(31) QG2 VAL 82 + HB3 GLU 81 OK 83 83 100 100 2.9-5.3 6896/4.6=63, 8790/3.0=59...(30) QD2 LEU 132 - HB3 ARG 109 far 1 29 5 - 5.2-8.4 QG2 VAL 82 - HB3 ARG 109 far 0 37 0 - 6.3-9.8 QD2 LEU 132 - HB2 GLU 81 far 0 85 0 - 7.1-8.8 QD2 LEU 132 - HB3 GLU 81 far 0 68 0 - 7.8-9.9 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 8784 from aliabs.peaks (0.79, 1.74, 29.11 ppm; 4.48 A): 4 out of 25 assignments used, quality = 0.99: QG1 VAL 80 + HB2 GLU 81 OK 90 93 100 96 4.9-5.8 9970/3.0=62, 2424/4.0=56...(11) QD1 LEU 79 + HB2 GLU 81 OK 66 99 85 78 5.2-6.5 6874/4.0=24, 9997/3.0=21...(11) QG1 VAL 80 + HB3 GLU 81 OK 66 76 90 96 4.6-6.1 9970/3.0=62, 2424/4.0=56...(10) QG2 THR 74 + HB2 GLU 81 OK 27 99 40 69 5.2-7.0 8700/8697=26...(8) QD1 LEU 79 - HB3 GLU 81 poor 19 85 30 75 5.4-7.4 6874/4.0=24, 9997/3.0=21...(9) QG2 VAL 73 - HB2 GLU 81 poor 17 83 30 69 5.6-7.4 9922/4.6=33...(9) QD1 LEU 79 - HB3 ARG 109 poor 13 38 35 - 4.9-7.8 QG2 VAL 73 - HB3 GLU 81 poor 13 66 20 - 5.5-7.9 QD1 ILE 136 - HB3 ARG 109 poor 12 30 40 - 2.4-8.1 QD2 LEU 126 - HB2 GLU 81 far 5 93 5 - 5.1-9.6 QG2 THR 74 - HB3 GLU 81 far 4 84 5 - 5.8-8.3 QD2 LEU 126 - HB3 GLU 81 far 4 76 5 - 5.8-10.9 QG2 VAL 73 - HB3 ARG 109 far 3 28 10 - 5.0-8.6 QG1 VAL 80 - HB3 ARG 109 far 0 33 0 - 7.5-10.1 QD1 ILE 136 - HB2 GLU 81 far 0 89 0 - 7.9-10.5 QD1 LEU 72 - HB2 GLU 81 far 0 76 0 - 8.1-11.1 QD1 ILE 136 - HB3 GLU 81 far 0 71 0 - 8.1-10.4 QD2 LEU 95 - HB3 ARG 109 far 0 39 0 - 8.4-13.4 QD2 LEU 72 - HB3 GLU 81 far 0 87 0 - 8.6-12.4 QD1 LEU 72 - HB3 GLU 81 far 0 59 0 - 8.9-11.8 QD2 LEU 72 - HB2 GLU 81 far 0 100 0 - 9.1-11.7 QD1 LEU 108 - HB2 GLU 81 far 0 63 0 - 9.2-12.5 QD2 LEU 72 - HB3 ARG 109 far 0 39 0 - 9.3-13.7 QD2 LEU 95 - HB2 GLU 81 far 0 100 0 - 9.5-15.3 QD1 LEU 108 - HB3 GLU 81 far 0 48 0 - 9.6-13.1 Violated in 3 structures by 0.01 A. Peak 8785 from aliabs.peaks (0.68, 1.74, 29.11 ppm; 5.58 A): 3 out of 7 assignments used, quality = 0.92: QD1 ILE 83 + HB2 GLU 81 OK 70 100 95 74 5.0-7.3 8775/4.0=47...(9) QD1 ILE 83 + HB3 GLU 81 OK 57 87 95 68 5.1-7.8 8775/4.0=47...(6) QD1 ILE 83 + HB3 ARG 109 OK 39 39 100 100 3.7-6.3 10030/3.6=88, ~10660=75...(18) QD2 LEU 39 - HD2 LYS 36 poor 16 80 20 - 6.0-9.0 QD2 LEU 66 - HD2 LYS 36 far 0 90 0 - 9.2-12.2 HB3 LEU 116 - HB3 ARG 109 far 0 37 0 - 9.9-14.3 QD2 LEU 66 - HB3 ARG 109 far 0 38 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8786 from aliabs.peaks (1.55, 2.29, 35.27 ppm; 4.30 A): 5 out of 10 assignments used, quality = 1.00: HD2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 1.8-4.4 ~10042=38, ~10043=36...(41) HG3 LYS 85 + HG3 GLU 81 OK 78 78 100 100 2.3-4.4 8779/1.8=52, ~10042=49...(37) HD3 LYS 85 + HG3 GLU 81 OK 76 76 100 100 2.0-5.6 ~10042=38, ~10043=36...(41) HD2 LYS 76 + HG3 GLU 81 OK 30 99 35 86 2.9-8.2 8664/8790=38...(17) HG3 LYS 76 + HG3 GLU 81 OK 23 87 30 87 4.0-7.0 10092/8790=31...(22) HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 6.0-11.7 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 6.0-9.3 QB ALA 135 - HG3 GLU 81 far 0 95 0 - 6.2-8.5 HG3 ARG 109 - HG3 GLU 81 far 0 65 0 - 9.2-14.2 HG2 ARG 109 - HG3 GLU 81 far 0 97 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 8787 from aliabs.peaks (1.32, 2.29, 35.27 ppm; 5.48 A): 2 out of 4 assignments used, quality = 0.99: HG2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 1.5-5.8 10042/1.8=82, ~10043=70...(38) HG LEU 87 + HG3 GLU 81 OK 89 99 90 100 3.3-7.7 ~8892=73, 2.1/8893=59...(18) HG LEU 79 - HG3 GLU 81 far 10 97 10 - 6.6-10.3 HG12 ILE 83 - HG3 GLU 81 far 0 100 0 - 7.4-9.6 Violated in 1 structures by 0.00 A. Peak 8789 from aliabs.peaks (0.72, 2.29, 35.27 ppm; 5.56 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG3 GLU 81 OK 100 100 100 100 2.2-4.6 8892/1.8=96...(27) QD2 LEU 87 + HG3 GLU 81 OK 99 99 100 100 3.3-6.2 ~8892=75, 8906/9967=65...(29) Violated in 0 structures by 0.00 A. Peak 8790 from aliabs.peaks (0.42, 2.29, 35.27 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 82 + HG3 GLU 81 OK 83 83 100 100 1.9-5.2 3.2/6892=95, ~2461=86...(36) QD2 LEU 132 - HG3 GLU 81 far 5 99 5 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 8794 from aliabs.peaks (-1.12, 3.14, 58.71 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA LEU 79 OK 100 100 100 100 4.1-5.5 2.1/10006=89...(19) Violated in 12 structures by 0.26 A. Peak 8795 from aliabs.peaks (0.11, 1.39, 30.17 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 73 + HB VAL 82 OK 98 98 100 100 1.5-2.9 8797/2.1=99, 8590=93...(40) QG1 VAL 73 - HB2 ARG 109 poor 16 62 40 64 5.2-8.0 10653/2487=27...(8) Violated in 0 structures by 0.00 A. Peak 8796 from aliabs.peaks (0.11, -1.11, 18.38 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.92: QG1 VAL 73 + QG1 VAL 82 OK 92 92 100 100 2.4-3.7 8797/2.1=97...(39) Violated in 0 structures by 0.00 A. Peak 8797 from aliabs.peaks (0.11, 0.44, 24.59 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 73 + QG2 VAL 82 OK 90 90 100 100 1.5-2.6 8585=85, 2.1/8594=56...(52) QG1 VAL 73 - HG2 LYS 114 far 0 77 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 8798 from aliabs.peaks (0.73, 0.44, 24.59 ppm; 2.88 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 87 + QG2 VAL 82 OK 98 98 100 100 1.3-3.4 8882=66, 2.1/11566=41...(52) QD2 LEU 87 + QG2 VAL 82 OK 68 81 85 100 1.3-4.5 2.1/8882=51...(46) QD2 LEU 108 - QG2 VAL 82 far 4 73 5 - 4.3-6.9 QD2 LEU 108 - HG2 LYS 114 far 0 61 0 - 7.6-11.5 Violated in 3 structures by 0.04 A. Peak 8799 from aliabs.peaks (1.08, 0.44, 24.59 ppm; 3.61 A): 2 out of 6 assignments used, quality = 0.92: HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 100 1.8-3.9 2.1/8813=75, 8809/2.1=50...(29) HG3 LYS 114 + HG2 LYS 114 OK 49 49 100 100 1.8-1.8 1.8=100 QD2 LEU 26 - QG2 VAL 82 far 0 100 0 - 7.8-12.9 HB2 LEU 116 - HG2 LYS 114 far 0 51 0 - 8.1-11.4 HB2 LEU 116 - QG2 VAL 82 far 0 63 0 - 8.1-11.5 QD2 LEU 26 - HG2 LYS 114 far 0 90 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 8800 from aliabs.peaks (1.19, 0.44, 24.59 ppm; 3.56 A): 3 out of 12 assignments used, quality = 0.96: HG2 LYS 76 + QG2 VAL 82 OK 78 78 100 100 1.9-4.1 3.0/11718=44...(38) HB2 LEU 72 + QG2 VAL 82 OK 63 99 75 85 4.2-5.7 4.4/10001=29...(14) QD1 LEU 69 + QG2 VAL 82 OK 49 99 55 91 4.1-7.2 9935/8813=37...(15) HB3 LEU 108 - QG2 VAL 82 far 0 100 0 - 5.4-9.9 QG2 THR 107 - HG2 LYS 114 far 0 54 0 - 5.9-9.0 QD1 LEU 69 - HG2 LYS 114 far 0 87 0 - 6.4-11.2 QD1 LEU 26 - QG2 VAL 82 far 0 98 0 - 7.8-12.0 QG2 THR 107 - QG2 VAL 82 far 0 65 0 - 7.8-10.9 HB3 LEU 108 - HG2 LYS 114 far 0 90 0 - 8.1-12.8 HG13 ILE 56 - HG2 LYS 114 far 0 83 0 - 8.6-13.9 QD1 LEU 26 - HG2 LYS 114 far 0 86 0 - 8.7-14.4 HG12 ILE 56 - HG2 LYS 114 far 0 91 0 - 8.8-15.1 Violated in 1 structures by 0.01 A. Peak 8801 from aliabs.peaks (1.88, 0.44, 24.59 ppm; 3.44 A): 2 out of 15 assignments used, quality = 0.97: HB3 LYS 76 + QG2 VAL 82 OK 88 89 100 100 1.8-4.7 2.9/8821=46, 1.8/8655=43...(32) HB3 LYS 85 + QG2 VAL 82 OK 75 97 85 91 4.0-5.4 8891/8882=26, ~2580=22...(23) HB3 GLN 111 - HG2 LYS 114 far 10 65 15 - 3.8-8.7 HB2 ARG 144 - HG2 LYS 114 far 4 90 5 - 4.7-19.4 HB3 LEU 126 - QG2 VAL 82 far 0 92 0 - 5.2-8.5 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 5.9-8.1 HB3 ARG 140 - HG2 LYS 114 far 0 77 0 - 6.2-12.7 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 6.5-8.5 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 7.2-9.0 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 7.6-10.4 HG LEU 69 - HG2 LYS 114 far 0 77 0 - 7.8-12.8 HB3 LYS 24 - HG2 LYS 114 far 0 65 0 - 8.3-22.2 HB3 ARG 141 - HG2 LYS 114 far 0 83 0 - 8.9-18.7 HB3 LYS 24 - QG2 VAL 82 far 0 78 0 - 9.0-18.0 HB3 LEU 69 - HG2 LYS 114 far 0 49 0 - 9.0-13.1 Violated in 7 structures by 0.14 A. Peak 8802 from aliabs.peaks (2.12, 0.44, 24.59 ppm; 4.27 A): 1 out of 10 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 3.3-3.9 2.1/8585=96, 2.1/8594=91...(42) HB VAL 53 - HG2 LYS 114 poor 17 84 20 - 4.6-9.3 HG2 GLN 111 - HG2 LYS 114 far 13 86 15 - 4.4-9.4 HB2 GLU 75 - QG2 VAL 82 far 0 97 0 - 6.5-7.7 HB2 GLN 133 - HG2 LYS 114 far 0 61 0 - 7.3-13.1 HG3 PRO 118 - HG2 LYS 114 far 0 56 0 - 7.9-13.4 HB3 GLU 142 - HG2 LYS 114 far 0 65 0 - 7.9-20.8 HG2 PRO 118 - HG2 LYS 114 far 0 84 0 - 8.5-13.6 HB3 GLN 133 - HG2 LYS 114 far 0 58 0 - 9.1-14.8 HG2 GLN 111 - QG2 VAL 82 far 0 98 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 8803 from aliabs.peaks (2.77, 0.44, 24.59 ppm; 4.23 A): 3 out of 10 assignments used, quality = 1.00: HE3 LYS 76 + QG2 VAL 82 OK 99 99 100 100 1.4-3.6 3.0/11718=62...(37) HE2 LYS 76 + QG2 VAL 82 OK 96 97 100 100 1.3-4.2 3.0/11718=62...(34) HE2 LYS 114 + HG2 LYS 114 OK 90 90 100 100 2.1-4.1 3.7=100 HG3 GLN 111 - HG2 LYS 114 poor 13 75 35 49 3.6-8.7 3.9/8822=19...(6) HG3 MET 113 - HG2 LYS 114 far 4 71 5 - 4.7-9.2 HB3 ASN 84 - QG2 VAL 82 far 0 71 0 - 6.4-8.2 HB2 ASN 54 - HG2 LYS 114 far 0 63 0 - 6.8-12.4 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 7.2-10.2 HB2 ASN 96 - QG2 VAL 82 far 0 76 0 - 8.2-14.2 HB3 PHE 43 - HG2 LYS 114 far 0 65 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 8804 from aliabs.peaks (3.19, 0.44, 24.59 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.95: HA VAL 73 + QG2 VAL 82 OK 95 95 100 100 1.2-2.4 8583=91, 3.2/8585=59...(53) HD3 ARG 140 - HG2 LYS 114 far 5 49 10 - 3.7-10.8 HD2 ARG 140 - HG2 LYS 114 far 5 49 10 - 4.8-10.0 HB3 TYR 117 - HG2 LYS 114 far 3 51 5 - 4.7-9.5 HG3 MET 46 - HG2 LYS 114 far 0 54 0 - 5.0-11.3 HD2 ARG 144 - HG2 LYS 114 far 0 90 0 - 5.0-19.5 HD3 ARG 144 - HG2 LYS 114 far 0 90 0 - 6.7-20.8 HD2 ARG 55 - HG2 LYS 114 far 0 80 0 - 9.0-15.7 HB3 TYR 117 - QG2 VAL 82 far 0 63 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 8805 from aliabs.peaks (3.17, -1.11, 18.38 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.70: HA LEU 79 + QG1 VAL 82 OK 70 71 100 99 4.1-5.5 9987/2.1=78, 4.0/9941=56...(17) HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 8.0-9.3 HD2 ARG 144 - QG1 VAL 82 far 0 85 0 - 9.2-22.3 HD3 ARG 144 - QG1 VAL 82 far 0 73 0 - 9.8-22.6 Violated in 17 structures by 0.53 A. Peak 8806 from aliabs.peaks (1.91, -1.11, 18.38 ppm; 5.37 A): 5 out of 12 assignments used, quality = 1.00: HB2 LYS 86 + QG1 VAL 82 OK 98 99 100 100 4.4-5.7 6992/8877=86...(14) HG13 ILE 83 + QG1 VAL 82 OK 92 92 100 100 3.1-4.9 2.1/10020=92, 9991=87...(22) HB2 ARG 89 + QG1 VAL 82 OK 60 85 90 79 5.7-7.2 4.4/9976=58...(4) HB3 ARG 89 + QG1 VAL 82 OK 34 93 50 72 5.7-7.7 7033/9976=61...(3) HB3 LEU 69 + QG1 VAL 82 OK 28 98 35 81 6.3-8.4 11577/11026=36...(10) QE MET 68 - QG1 VAL 82 far 0 100 0 - 7.5-9.0 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 8.0-10.1 HB ILE 136 - QG1 VAL 82 far 0 81 0 - 8.3-11.3 HB3 LEU 132 - QG1 VAL 82 far 0 73 0 - 8.3-10.5 HB3 GLN 111 - QG1 VAL 82 far 0 90 0 - 8.7-11.1 HB3 LYS 24 - QG1 VAL 82 far 0 90 0 - 9.2-18.4 HB ILE 101 - QG1 VAL 82 far 0 97 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 8807 from aliabs.peaks (1.58, -1.11, 18.38 ppm; 4.20 A): 2 out of 10 assignments used, quality = 0.50: HD3 LYS 85 + QG1 VAL 82 OK 35 100 45 78 4.4-7.0 8818/2.4=28, 5.7/9982=27...(8) HD2 LYS 85 + QG1 VAL 82 OK 23 97 30 79 4.6-6.9 8818/2.4=28, 5.7/9982=27...(9) HG2 ARG 109 - QG1 VAL 82 poor 19 93 20 - 4.5-7.6 HG3 ARG 109 - QG1 VAL 82 poor 16 100 25 65 4.0-7.6 2.8/2487=31...(9) HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 5.8-7.7 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 5.8-7.5 HG2 ARG 145 - QG1 VAL 82 far 0 97 0 - 6.2-20.9 HB2 LEU 97 - QG1 VAL 82 far 0 60 0 - 6.8-11.9 HG3 ARG 145 - QG1 VAL 82 far 0 97 0 - 7.0-21.5 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 7.8-10.3 Violated in 19 structures by 0.97 A. Peak 8808 from aliabs.peaks (1.22, -1.11, 18.38 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.93: HB3 LEU 87 + QG1 VAL 82 OK 93 93 100 100 2.5-4.9 8879=76, 1.8/8881=69...(33) HB3 LEU 108 - QG1 VAL 82 poor 20 60 45 73 3.8-7.8 1.8/8811=31...(9) QG2 THR 107 - QG1 VAL 82 far 0 99 0 - 6.5-9.0 QD1 LEU 26 - QG1 VAL 82 far 0 73 0 - 7.8-12.1 HG12 ILE 101 - QG1 VAL 82 far 0 97 0 - 9.6-13.2 Violated in 14 structures by 0.38 A. Peak 8809 from aliabs.peaks (1.05, -1.11, 18.38 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.92: HG13 ILE 91 + QG1 VAL 82 OK 92 92 100 100 1.8-3.4 2.1/11029=97, 11028=87...(23) QD2 LEU 69 - QG1 VAL 82 poor 19 60 55 59 4.2-7.5 9927/8828=20...(8) QD2 LEU 116 - QG1 VAL 82 far 0 92 0 - 8.5-10.9 QG2 THR 110 - QG1 VAL 82 far 0 100 0 - 8.5-9.6 HB2 LEU 116 - QG1 VAL 82 far 0 99 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 8810 from aliabs.peaks (0.73, -1.11, 18.38 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + QG1 VAL 82 OK 100 100 100 100 1.7-4.2 8883=76, 8882/2.1=69...(42) QD2 LEU 87 + QG1 VAL 82 OK 92 92 100 100 1.5-4.3 10055=62, 2.1/8883=58...(44) Violated in 4 structures by 0.03 A. Peak 8811 from aliabs.peaks (0.93, -1.11, 18.38 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.99: QG2 ILE 91 + QG1 VAL 82 OK 92 92 100 100 3.0-4.2 11026=87, 3.3/11029=83...(34) HB2 LEU 108 + QG1 VAL 82 OK 87 100 90 96 3.8-7.5 10547/9984=35...(17) QG2 VAL 80 - QG1 VAL 82 far 0 71 0 - 6.6-7.4 QD2 LEU 29 - QG1 VAL 82 far 0 99 0 - 8.3-14.1 HB2 LEU 64 - QG1 VAL 82 far 0 96 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 8812 from aliabs.peaks (0.31, -1.11, 18.38 ppm; 3.59 A): 0 out of 0 assignments used, quality = 0.00: Peak 8813 from aliabs.peaks (0.30, 0.44, 24.59 ppm; 3.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 8814 from aliabs.peaks (0.76, 1.39, 30.17 ppm; 4.74 A): 6 out of 14 assignments used, quality = 1.00: QG2 VAL 73 + HB VAL 82 OK 97 97 100 100 2.2-3.7 8594/2.1=93...(39) QD2 LEU 108 + HB VAL 82 OK 57 100 80 71 5.2-7.9 10654/2.1=35, ~8811=21...(11) QD1 ILE 136 + HB2 ARG 109 OK 39 57 70 98 2.6-7.3 9669/3.6=68, 9668/3.6=64...(22) QD2 LEU 108 + HB2 ARG 109 OK 38 66 65 88 2.6-7.6 10225/7292=63...(17) QD1 LEU 108 + HB2 ARG 109 OK 31 66 60 80 2.8-7.0 9915/4.0=48, ~9271=13...(18) QG2 VAL 73 + HB2 ARG 109 OK 21 60 55 63 4.5-8.2 11036/2487=31...(9) QD1 LEU 108 - HB VAL 82 far 15 100 15 - 5.2-8.1 QD1 ILE 136 - HB VAL 82 far 5 93 5 - 6.2-9.0 QD1 LEU 72 - HB VAL 82 far 0 99 0 - 7.1-9.4 QD2 LEU 72 - HB VAL 82 far 0 60 0 - 7.2-8.9 QD2 LEU 72 - HB2 ARG 35 far 0 42 0 - 7.6-13.7 QD1 LEU 72 - HB2 ARG 35 far 0 77 0 - 7.7-14.2 QD2 LEU 72 - HB2 ARG 109 far 0 33 0 - 9.5-12.7 QG2 VAL 73 - HB2 ARG 35 far 0 74 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 8815 from aliabs.peaks (0.73, 2.99, 66.39 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HA VAL 82 OK 100 100 100 100 1.3-3.7 8883/2.4=55...(44) QD2 LEU 87 + HA VAL 82 OK 92 92 100 100 1.2-4.8 10055/2.4=47, 8901=34...(44) QD2 LEU 87 - HA VAL 71 far 0 48 0 - 8.3-12.2 QD1 LEU 87 - HA VAL 71 far 0 57 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8816 from aliabs.peaks (1.28, 2.99, 66.39 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 24 - HA VAL 71 far 0 29 0 - 7.2-19.2 HB2 LEU 132 - HA VAL 82 far 0 95 0 - 9.1-12.4 QB ALA 104 - HA VAL 82 far 0 89 0 - 9.4-11.0 Violated in 20 structures by 4.53 A. Peak 8818 from aliabs.peaks (1.57, 2.99, 66.39 ppm; 4.30 A): 4 out of 16 assignments used, quality = 1.00: HD3 LYS 85 + HA VAL 82 OK 97 100 100 97 2.4-5.5 8807/2.4=77, 3.6/2580=49...(11) HD2 LYS 85 + HA VAL 82 OK 96 100 100 96 2.4-5.3 ~8807=53, 3.6/2580=49...(14) HD2 LYS 76 + HA VAL 82 OK 34 68 50 100 3.6-6.6 ~11718=41, ~11057=38...(32) HG3 ARG 124 + HA VAL 71 OK 34 50 90 74 3.8-7.3 1.8/2079=19, ~2094=14...(14) HB2 LEU 79 - HA VAL 71 far 3 34 10 - 5.4-8.7 HB2 LEU 126 - HA VAL 71 far 3 58 5 - 5.3-8.9 HB3 LEU 79 - HA VAL 71 far 0 40 0 - 6.2-10.3 HD2 LYS 76 - HA VAL 71 far 0 32 0 - 6.7-9.8 HB2 LEU 66 - HA VAL 71 far 0 52 0 - 6.9-10.0 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 7.2-11.1 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 7.4-11.0 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 7.5-8.8 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 7.8-8.8 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 8.5-12.2 HG2 ARG 145 - HA VAL 82 far 0 100 0 - 8.9-26.2 HG3 ARG 145 - HA VAL 82 far 0 100 0 - 9.4-26.2 Violated in 0 structures by 0.00 A. Peak 8819 from aliabs.peaks (3.67, 0.44, 24.59 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 100 100 100 100 5.3-5.4 9988/2.1=96, 2.9/6908=89...(24) HA THR 92 - QG2 VAL 82 far 5 98 5 - 6.5-8.5 HA2 GLY 94 - QG2 VAL 82 far 0 81 0 - 7.7-10.5 Violated in 19 structures by 0.06 A. Peak 8820 from aliabs.peaks (4.03, 0.44, 24.59 ppm; 5.06 A): 3 out of 5 assignments used, quality = 1.00: HA GLU 81 + QG2 VAL 82 OK 100 100 100 100 4.8-5.4 2437/6896=92...(30) HA LEU 69 + QG2 VAL 82 OK 64 83 85 91 5.2-6.8 8573/8594=50...(12) HA LYS 114 + HG2 LYS 114 OK 51 51 100 100 2.4-4.2 3.6=100 HB THR 107 - HG2 LYS 114 far 0 91 0 - 8.9-12.4 HB THR 107 - QG2 VAL 82 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8821 from aliabs.peaks (4.15, 0.44, 24.59 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.84: HA LYS 76 + QG2 VAL 82 OK 84 99 85 100 4.2-5.8 8653=68, 3.0/8649=52...(28) HA LEU 126 - QG2 VAL 82 far 0 100 0 - 6.4-10.2 HA ARG 145 - HG2 LYS 114 far 0 61 0 - 7.0-21.7 HA CYS 121 - QG2 VAL 82 far 0 68 0 - 8.1-12.3 HA GLU 120 - QG2 VAL 82 far 0 92 0 - 8.3-11.4 HA3 GLY 125 - QG2 VAL 82 far 0 100 0 - 9.8-13.3 Violated in 20 structures by 0.84 A. Peak 8822 from aliabs.peaks (4.64, 0.44, 24.59 ppm; 4.53 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 87 + QG2 VAL 82 OK 100 100 100 100 4.3-5.6 3.0/11009=77...(28) HA GLN 111 + HG2 LYS 114 OK 69 73 95 99 1.6-6.1 3615/2.9=55, 3741/2.9=48...(13) HA ASN 139 - HG2 LYS 114 far 4 89 5 - 6.0-17.0 HA PRO 129 - QG2 VAL 82 far 0 97 0 - 9.5-11.8 HA ARG 124 - QG2 VAL 82 far 0 93 0 - 9.5-13.3 Violated in 5 structures by 0.06 A. Peak 8823 from aliabs.peaks (6.79, 0.44, 24.59 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.91: H LYS 76 + QG2 VAL 82 OK 71 71 100 100 3.2-4.6 3.0/8821=100...(27) QE TYR 112 + QG2 VAL 82 OK 68 71 100 96 4.3-6.0 8554/8594=41...(12) QE TYR 112 - HG2 LYS 114 far 3 58 5 - 6.1-11.0 Violated in 0 structures by 0.00 A. Peak 8824 from aliabs.peaks (3.67, -1.11, 18.38 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 82 OK 100 100 100 100 3.0-4.0 9988=99, 2.9/6907=85...(27) HA THR 92 - QG1 VAL 82 poor 20 98 20 - 5.4-7.9 HA2 GLY 94 - QG1 VAL 82 far 0 81 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 8825 from aliabs.peaks (3.96, -1.11, 18.38 ppm; 5.36 A): 2 out of 5 assignments used, quality = 0.96: HA LYS 86 + QG1 VAL 82 OK 93 93 100 100 2.5-3.8 3.6/8877=91, 10053=89...(16) HA PHE 106 + QG1 VAL 82 OK 39 99 55 71 6.0-9.0 7281/9974=29...(8) HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 8.3-11.0 HA GLU 75 - QG1 VAL 82 far 0 85 0 - 8.4-9.4 HB3 SER 103 - QG1 VAL 82 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 8826 from aliabs.peaks (4.18, -1.11, 18.38 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 82 OK 100 100 100 100 1.7-3.0 8931=99, 3.0/8885=66...(32) HA LYS 76 - QG1 VAL 82 far 0 68 0 - 6.5-7.5 HA GLU 120 - QG1 VAL 82 far 0 87 0 - 9.4-12.5 HA LEU 64 - QG1 VAL 82 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 8827 from aliabs.peaks (4.64, -1.11, 18.38 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 87 + QG1 VAL 82 OK 100 100 100 100 3.6-5.0 10056=93, 3.0/8877=92...(29) HA ASN 139 - QG1 VAL 82 far 0 99 0 - 8.9-12.9 HA GLN 111 - QG1 VAL 82 far 0 87 0 - 9.7-11.2 Violated in 1 structures by 0.00 A. Peak 8828 from aliabs.peaks (6.83, -1.11, 18.38 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QG1 VAL 82 OK 99 99 100 100 2.8-3.9 2.5/9985=100...(28) H LYS 76 + QG1 VAL 82 OK 95 95 100 100 5.6-6.7 8649/2.1=91, ~8821=89...(14) Violated in 0 structures by 0.00 A. Peak 8834 from aliabs.peaks (6.83, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HA ILE 83 OK 100 100 100 100 2.7-4.5 2.8/8914=100...(25) Violated in 0 structures by 0.00 A. Peak 8852 from aliabs.peaks (0.80, 2.72, 37.77 ppm; 5.57 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HB2 ASN 84 OK 100 100 100 100 3.2-5.4 8765/3.5=96...(11) QD1 LEU 79 - HB2 ASN 84 poor 12 99 30 42 6.0-8.8 9997/2439=27...(5) QD1 ILE 136 - HB2 ASN 84 far 0 60 0 - 7.4-10.8 QD1 LEU 95 - HB2 ASN 84 far 0 71 0 - 9.5-16.4 QD2 LEU 126 - HB2 ASN 84 far 0 100 0 - 9.7-14.7 QG2 THR 74 - HB2 ASN 84 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 8853 from aliabs.peaks (1.71, 4.43, 55.60 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HB2 LYS 85 + HA ASN 84 OK 98 98 100 100 6.0-6.4 2581/3.6=96, 4.6/8839=91...(15) HD2 LYS 86 + HA ASN 84 OK 98 98 100 100 4.0-4.9 3.0/8854=93, 6.3/8839=73...(8) HB3 GLU 81 + HA ASN 84 OK 89 89 100 100 7.3-8.2 3.0/10041=93, ~6919=80...(16) HB2 GLU 81 + HA ASN 84 OK 60 60 100 100 7.8-8.3 3.0/10041=93, ~6919=80...(17) HB3 ARG 144 - HA ASN 84 poor 7 83 30 29 5.8-22.9 9731/9746=18...(3) HB3 ARG 109 - HA ASN 84 far 5 96 5 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 8854 from aliabs.peaks (1.37, 4.43, 55.60 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HG2 LYS 86 + HA ASN 84 OK 87 87 100 100 4.3-5.7 3.0/8853=100...(6) HB VAL 82 + HA ASN 84 OK 84 85 100 99 7.4-7.8 ~8857=77, ~6921=69...(7) HB2 ARG 109 + HA ASN 84 OK 62 89 70 100 6.8-9.1 10660/10037=99...(5) HG LEU 132 - HA ASN 84 far 0 100 0 - 9.2-12.4 HD3 LYS 76 - HA ASN 84 far 0 96 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 8855 from aliabs.peaks (0.84, 4.43, 55.60 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.85: QG2 ILE 83 + HA ASN 84 OK 85 85 100 100 3.0-3.7 10037=77, 6925/2.9=59...(24) QD1 LEU 95 - HA ASN 84 far 0 90 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 8860 from aliabs.peaks (0.72, 4.23, 55.53 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HA LYS 85 OK 100 100 100 100 3.9-5.3 10064=72, 2.1/8904=64...(33) QD2 LEU 87 + HA LYS 85 OK 54 97 55 100 3.2-7.3 8904=82, 2.1/10064=59...(34) Violated in 16 structures by 0.29 A. Peak 8861 from aliabs.peaks (2.19, 4.23, 55.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB3 LYS 86 + HA LYS 85 OK 100 100 100 100 4.4-4.8 6981/3.6=100...(17) Violated in 0 structures by 0.00 A. Peak 8864 from aliabs.peaks (2.75, 1.53, 25.93 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 76 + HG3 LYS 85 OK 97 100 100 97 3.4-7.6 8894/10049=25...(29) HE3 LYS 76 + HG3 LYS 85 OK 97 100 100 97 2.5-7.4 8894/10049=25...(29) Violated in 0 structures by 0.00 A. Peak 8873 from aliabs.peaks (0.72, 3.95, 57.01 ppm; 6.25 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HA LYS 86 OK 100 100 100 100 3.8-6.3 2809/6991=98...(15) QD2 LEU 87 + HA LYS 86 OK 97 97 100 100 3.1-6.6 2801/6991=96...(17) Violated in 0 structures by 0.00 A. Peak 8875 from aliabs.peaks (0.91, 2.19, 28.31 ppm; 6.48 A): 4 out of 15 assignments used, quality = 0.99: QD2 LEU 29 + HB2 GLN 25 OK 84 84 100 100 3.1-7.7 8073/4.4=84, ~9778=60...(31) QG1 VAL 63 + HB2 GLN 25 OK 71 71 100 100 1.8-7.6 ~9829=100, ~9867=99...(29) QG2 VAL 80 + HG2 PRO 129 OK 54 55 100 98 6.9-7.8 9952/3.8=93...(6) QG2 ILE 56 + HB2 GLN 25 OK 53 66 90 88 2.2-10.5 3.1/8254=38, ~11202=34...(12) QD1 LEU 97 - HB2 GLN 25 poor 15 77 20 - 6.0-12.2 HB2 LEU 64 - HB2 GLN 25 poor 15 89 45 37 4.9-14.0 3.8/10927=19...(4) QD1 ILE 101 - HB2 GLN 25 far 4 75 5 - 8.0-17.0 QG1 VAL 53 - HB2 GLN 25 far 3 60 5 - 7.4-16.0 QG2 ILE 101 - HB2 GLN 25 far 0 71 0 - 8.8-17.8 HB2 LEU 108 - HB2 GLN 25 far 0 77 0 - 9.2-16.6 QG2 ILE 101 - HB3 LYS 86 far 0 83 0 - 9.3-13.9 QD1 LEU 97 - HB3 LYS 86 far 0 89 0 - 9.4-12.8 HB2 LEU 108 - HB3 LYS 86 far 0 89 0 - 9.5-12.3 QG2 ILE 136 - HB3 LYS 86 far 0 87 0 - 9.7-14.1 QD1 ILE 101 - HB3 LYS 86 far 0 87 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 8878 from aliabs.peaks (0.42, 1.24, 42.12 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + HB3 LEU 87 OK 87 87 100 100 2.2-5.0 2.1/8808=93, 8882/3.2=85...(37) Violated in 4 structures by 0.03 A. Peak 8879 from aliabs.peaks (-1.12, 1.24, 42.12 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HB3 LEU 87 OK 99 99 100 100 2.5-4.9 8808=94, 10055/2804=81...(33) Violated in 5 structures by 0.03 A. Peak 8880 from aliabs.peaks (0.43, 1.62, 42.12 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 1.9-5.1 11009/1.8=97...(46) QD2 LEU 132 - HB2 LEU 87 far 0 76 0 - 9.3-13.3 HG2 LYS 114 - HB3 LEU 64 far 0 83 0 - 9.3-14.1 Violated in 3 structures by 0.02 A. Peak 8881 from aliabs.peaks (-1.11, 1.62, 42.12 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + HB2 LEU 87 OK 100 100 100 100 1.8-4.9 8808/1.8=98, 2.1/8880=80...(37) QG1 VAL 82 - HB3 LEU 64 far 0 94 0 - 8.9-10.7 Violated in 5 structures by 0.04 A. Peak 8882 from aliabs.peaks (0.42, 0.72, 25.72 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 82 + QD1 LEU 87 OK 87 87 100 100 1.3-3.4 2.1/8883=56, 8798=46...(53) QD2 LEU 132 - QD1 LEU 87 far 0 97 0 - 7.9-10.4 Violated in 2 structures by 0.00 A. Peak 8883 from aliabs.peaks (-1.12, 0.72, 25.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QD1 LEU 87 OK 99 99 100 100 1.7-4.2 2.1/8882=80...(44) Violated in 5 structures by 0.06 A. Peak 8886 from aliabs.peaks (2.98, 1.62, 42.12 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.97: HA VAL 82 + HB2 LEU 87 OK 97 97 100 100 2.0-4.8 2.4/8881=77, 3.2/8880=64...(40) HB3 TYR 27 - HB3 LEU 64 far 0 88 0 - 8.2-13.6 HE2 LYS 93 - HB3 LEU 64 far 0 50 0 - 8.2-14.9 HB2 TYR 115 - HB3 LEU 64 far 0 52 0 - 9.2-13.2 HB2 HIS 14 - HB3 LEU 64 far 0 93 0 - 9.3-15.7 HB2 PHE 106 - HB3 LEU 64 far 0 55 0 - 9.5-12.5 HB3 PHE 67 - HB3 LEU 64 far 0 55 0 - 9.5-11.4 Violated in 2 structures by 0.03 A. Peak 8889 from aliabs.peaks (2.97, 1.24, 42.12 ppm; 6.19 A): 3 out of 4 assignments used, quality = 0.98: HA VAL 82 + HB3 LEU 87 OK 81 81 100 100 2.7-5.3 2.4/8879=100...(39) HE2 LYS 85 + HB3 LEU 87 OK 81 81 100 100 2.8-7.4 ~8886=49, 8895/3.2=37...(46) HE3 LYS 85 + HB3 LEU 87 OK 48 68 70 100 3.7-8.2 ~8886=49, ~10040=36...(46) HE2 LYS 93 - HB3 LEU 87 far 0 83 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 8890 from aliabs.peaks (1.55, 0.72, 25.72 ppm; 3.04 A): 5 out of 12 assignments used, quality = 1.00: HG3 LYS 76 + QD1 LEU 87 OK 91 92 100 99 2.0-4.3 3.0/10772=24, 8660=23...(42) HD2 LYS 76 + QD1 LEU 87 OK 89 100 90 99 3.0-4.6 8662=39, 1.8/8665=27...(33) HD2 LYS 85 + QD1 LEU 87 OK 85 87 100 98 1.7-4.2 3.0/10040=24...(49) HG3 LYS 85 + QD1 LEU 87 OK 84 85 100 99 1.8-3.9 1.8/10040=33...(64) HD3 LYS 85 + QD1 LEU 87 OK 67 68 100 98 1.6-4.2 3.0/10040=24...(47) QB ALA 135 - QD1 LEU 87 far 0 97 0 - 6.3-8.7 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 7.0-12.5 HG2 ARG 145 - QD1 LEU 87 far 0 87 0 - 7.0-24.1 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 7.5-9.5 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 7.7-11.2 HG3 ARG 145 - QD1 LEU 87 far 0 87 0 - 8.2-23.6 HG2 LYS 93 - QD1 LEU 87 far 0 99 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 8891 from aliabs.peaks (1.86, 0.72, 25.72 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 85 + QD1 LEU 87 OK 100 100 100 100 1.4-3.4 2.9/10064=37...(44) HB3 LYS 76 + QD1 LEU 87 OK 99 100 100 99 1.9-4.6 1.8/10772=37...(40) HB3 LEU 126 - QD1 LEU 87 far 0 100 0 - 7.6-10.4 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 8.3-11.4 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 8.5-11.6 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 8.9-11.4 HB2 ARG 144 - QD1 LEU 87 far 0 99 0 - 9.5-25.3 Violated in 0 structures by 0.00 A. Peak 8892 from aliabs.peaks (2.13, 0.72, 25.72 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.89: HG2 GLU 81 + QD1 LEU 87 OK 89 89 100 100 2.1-4.3 1.8/8893=52, 8781=44...(35) HB VAL 73 - QD1 LEU 87 far 5 92 5 - 5.8-7.5 HB2 GLU 75 - QD1 LEU 87 far 0 99 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 8893 from aliabs.peaks (2.29, 0.72, 25.72 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 81 + QD1 LEU 87 OK 100 100 100 100 2.2-4.6 1.8/8892=70, 8789=51...(27) HG2 GLU 90 + QD1 LEU 87 OK 63 90 70 100 4.3-6.3 8642=49, ~9807=35...(34) HG3 GLU 75 - QD1 LEU 87 far 5 100 5 - 5.5-7.6 HG3 GLU 120 - QD1 LEU 87 far 0 100 0 - 8.6-11.9 HG2 GLU 120 - QD1 LEU 87 far 0 99 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 8894 from aliabs.peaks (2.75, 0.72, 25.72 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.5-4.7 3.0/8662=37, 8900/2.1=34...(42) HE3 LYS 76 + QD1 LEU 87 OK 99 100 100 100 1.5-4.0 3.0/8662=37, 8900/2.1=35...(42) HG3 MET 113 - QD1 LEU 87 far 0 99 0 - 9.4-13.3 HB3 TYR 70 - QD1 LEU 87 far 0 63 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 8895 from aliabs.peaks (2.96, 0.72, 25.72 ppm; 3.64 A): 3 out of 6 assignments used, quality = 0.99: HE2 LYS 85 + QD1 LEU 87 OK 91 92 100 99 2.6-3.9 3.5/10040=30...(52) HE3 LYS 85 + QD1 LEU 87 OK 82 83 100 99 1.6-4.8 3.5/10040=30, 10052=26...(53) HA VAL 82 + QD1 LEU 87 OK 65 65 100 100 1.3-3.7 2.4/8883=62, 3.2/8882=58...(43) HE3 LYS 93 - QD1 LEU 87 far 0 73 0 - 8.3-13.8 HA VAL 71 - QD1 LEU 87 far 0 90 0 - 9.2-10.4 HE2 LYS 93 - QD1 LEU 87 far 0 93 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 8897 from aliabs.peaks (1.85, 0.71, 22.08 ppm; 3.32 A): 2 out of 12 assignments used, quality = 0.97: HB3 LYS 76 + QD2 LEU 87 OK 86 97 90 99 2.6-6.7 1.8/11146=31...(37) HB3 LYS 85 + QD2 LEU 87 OK 78 87 90 100 1.6-5.8 2.9/8904=41, 3.9/8906=33...(46) HB2 LYS 36 - QD2 LEU 39 far 2 40 5 - 4.8-7.7 HD3 LYS 36 - QD2 LEU 39 far 0 42 0 - 4.8-7.6 HG LEU 69 - QD2 LEU 39 far 0 65 0 - 5.1-8.4 HB3 MET 68 - QD2 LEU 39 far 0 44 0 - 5.3-9.9 HB3 GLU 28 - QD2 LEU 39 far 0 68 0 - 6.3-10.0 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 6.4-11.4 HG LEU 69 - QD2 LEU 87 far 0 96 0 - 6.6-11.9 HB VAL 80 - QD2 LEU 87 far 0 85 0 - 7.9-10.6 HB3 LEU 126 - QD2 LEU 87 far 0 95 0 - 8.0-11.7 HB3 MET 68 - QD2 LEU 87 far 0 71 0 - 8.1-13.1 Violated in 4 structures by 0.02 A. Peak 8898 from aliabs.peaks (2.02, 0.71, 22.08 ppm; 3.88 A): 2 out of 13 assignments used, quality = 0.94: HB2 GLU 90 + QD2 LEU 87 OK 88 99 90 99 2.3-6.3 10076=43, 3.9/11404=40...(26) HB3 GLU 90 + QD2 LEU 87 OK 53 83 65 99 3.4-7.5 3.9/11404=40...(27) HB3 LYS 34 - QD2 LEU 39 poor 18 70 25 - 4.7-7.9 HB2 GLU 37 - QD2 LEU 39 far 11 73 15 - 5.1-8.1 HB3 GLU 37 - QD2 LEU 39 far 0 73 0 - 5.4-8.1 QE MET 113 - QD2 LEU 87 far 0 83 0 - 6.1-13.0 HB VAL 63 - QD2 LEU 39 far 0 53 0 - 7.0-10.9 QE MET 113 - QD2 LEU 39 far 0 53 0 - 7.1-12.7 QE MET 59 - QD2 LEU 87 far 0 90 0 - 7.2-12.1 QE MET 59 - QD2 LEU 39 far 0 60 0 - 7.4-13.0 HG3 GLU 122 - QD2 LEU 39 far 0 67 0 - 7.4-14.0 HB2 PRO 33 - QD2 LEU 39 far 0 61 0 - 8.5-10.9 QE MET 11 - QD2 LEU 39 far 0 37 0 - 9.1-16.6 Violated in 9 structures by 0.32 A. Peak 8899 from aliabs.peaks (2.28, 0.71, 22.08 ppm; 3.39 A): 3 out of 14 assignments used, quality = 0.94: HG3 GLU 90 + QD2 LEU 87 OK 74 81 95 97 2.3-6.2 9807=36, 3.0/8898=31...(31) HG2 GLU 90 + QD2 LEU 87 OK 63 100 65 97 2.1-6.4 1.8/9807=39, 3.0/8898=31...(30) HG3 GLU 81 + QD2 LEU 87 OK 34 92 40 94 3.3-6.2 ~8892=28, 8893/2.1=25...(24) HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 5.6-9.4 HG3 GLU 120 - QD2 LEU 39 far 0 67 0 - 6.3-11.9 HG2 GLU 120 - QD2 LEU 39 far 0 72 0 - 7.2-12.3 HG2 MET 113 - QD2 LEU 87 far 0 65 0 - 8.3-15.0 HG3 GLU 120 - QD2 LEU 87 far 0 97 0 - 8.5-13.4 HG2 MET 113 - QD2 LEU 39 far 0 40 0 - 8.9-13.7 HG3 GLU 75 - QD2 LEU 39 far 0 67 0 - 9.4-14.7 HG3 GLN 62 - QD2 LEU 39 far 0 57 0 - 9.5-15.6 HG2 GLU 120 - QD2 LEU 87 far 0 100 0 - 9.6-14.1 HB3 MET 113 - QD2 LEU 39 far 0 70 0 - 9.8-13.2 HB3 MET 113 - QD2 LEU 87 far 0 99 0 - 9.9-14.2 Violated in 5 structures by 0.09 A. Peak 8900 from aliabs.peaks (2.77, 0.71, 22.08 ppm; 3.75 A): 3 out of 16 assignments used, quality = 1.00: HE3 LYS 76 + QD2 LEU 87 OK 99 99 100 99 1.6-4.3 3.0/8665=35, 8894/2.1=29...(39) HE2 LYS 76 + QD2 LEU 87 OK 96 97 100 99 1.5-3.7 3.0/8665=35, 8894/2.1=30...(38) HB2 PHE 38 + QD2 LEU 39 OK 69 73 100 95 2.0-5.1 2.6/8131=31, 4.5/8129=29...(22) HB3 PHE 43 - QD2 LEU 39 far 2 50 5 - 4.2-9.3 HB3 TYR 119 - QD2 LEU 39 far 0 63 0 - 5.3-9.9 HB3 ASN 84 - QD2 LEU 87 far 0 71 0 - 5.6-9.2 HB3 ASP 40 - QD2 LEU 39 far 0 63 0 - 5.7-7.2 HB2 ASN 96 - QD2 LEU 39 far 0 48 0 - 6.2-14.6 HB2 ASP 41 - QD2 LEU 39 far 0 72 0 - 6.3-8.3 HE2 LYS 114 - QD2 LEU 39 far 0 72 0 - 7.4-14.2 HG3 GLN 111 - QD2 LEU 39 far 0 58 0 - 7.5-12.9 HG3 MET 113 - QD2 LEU 87 far 0 85 0 - 8.5-14.4 HB2 ASN 96 - QD2 LEU 87 far 0 76 0 - 8.6-15.7 HB2 ASN 54 - QD2 LEU 39 far 0 48 0 - 8.7-13.5 HB3 ASP 16 - QD2 LEU 39 far 0 46 0 - 9.1-19.6 HG3 MET 113 - QD2 LEU 39 far 0 55 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 8901 from aliabs.peaks (2.97, 0.71, 22.08 ppm; 3.75 A): 5 out of 12 assignments used, quality = 0.96: HA VAL 82 + QD2 LEU 87 OK 81 81 100 100 1.2-4.8 2.4/10055=65...(43) HE2 LYS 85 + QD2 LEU 87 OK 36 81 45 100 3.5-6.3 8895/2.1=27...(53) HB3 TYR 27 + QD2 LEU 39 OK 32 73 50 89 3.4-8.2 ~8046=32, ~8046=30...(18) HB3 PHE 67 + QD2 LEU 39 OK 31 57 70 79 1.9-6.8 3.0/8413=34, 3.7/6652=21...(15) HE3 LYS 85 + QD2 LEU 87 OK 27 68 40 100 3.5-6.5 8895/2.1=24...(53) HB2 TYR 115 - QD2 LEU 39 poor 15 55 50 54 3.8-8.3 9898/1912=15, 8118=10...(10) HB2 HIS 14 - QD2 LEU 39 far 4 72 5 - 5.1-19.7 HB2 ASP 30 - QD2 LEU 39 far 0 73 0 - 5.3-11.8 HA VAL 71 - QD2 LEU 39 far 0 68 0 - 6.5-11.3 HE2 LYS 93 - QD2 LEU 87 far 0 83 0 - 7.5-13.7 HA VAL 71 - QD2 LEU 87 far 0 97 0 - 8.3-12.2 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 9.1-13.3 Violated in 2 structures by 0.02 A. Peak 8903 from aliabs.peaks (4.16, 0.72, 25.72 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 76 + QD1 LEU 87 OK 99 99 100 100 3.4-5.1 8652=60, 8653/8882=53...(32) HA TRP 88 + QD1 LEU 87 OK 56 76 75 98 4.2-6.2 8826/8883=36...(24) HA LEU 126 - QD1 LEU 87 far 0 92 0 - 8.7-12.1 Violated in 2 structures by 0.06 A. Peak 8904 from aliabs.peaks (4.20, 0.71, 22.08 ppm; 3.92 A): 3 out of 8 assignments used, quality = 0.92: HA TRP 88 + QD2 LEU 87 OK 71 97 75 98 2.3-6.1 8826/10055=46...(25) HA PHE 67 + QD2 LEU 39 OK 55 72 80 96 1.8-6.1 8413=43, 8396/8129=30...(28) HA PHE 38 + QD2 LEU 39 OK 35 37 100 97 4.0-5.2 3.6/861=38, 3.1/8131=30...(20) HA PHE 43 - QD2 LEU 39 poor 15 73 20 - 4.7-8.6 HA LEU 64 - QD2 LEU 39 far 0 55 0 - 7.1-9.7 HA LYS 93 - QD2 LEU 87 far 0 71 0 - 8.3-12.1 HA CYS 121 - QD2 LEU 39 far 0 48 0 - 9.4-13.3 HA PHE 45 - QD2 LEU 39 far 0 53 0 - 9.6-11.7 Violated in 3 structures by 0.06 A. Peak 8911 from aliabs.peaks (9.55, 7.48, 128.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8926 from aliabs.peaks (1.13, 7.48, 128.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 105 + HD1 TRP 88 OK 100 100 100 100 1.6-3.6 10215/2.6=100...(14) QG2 THR 92 + HD1 TRP 88 OK 63 68 100 93 4.7-7.6 9032/3.9=53...(8) Violated in 0 structures by 0.00 A. Peak 8927 from aliabs.peaks (1.13, 3.07, 29.06 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 105 + HB3 TRP 88 OK 100 100 100 100 1.6-3.8 9211/1.8=92, 9215/3.0=64...(13) HG LEU 64 - HB3 TRP 88 far 0 78 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 8928 from aliabs.peaks (1.13, 3.31, 29.06 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 105 + HB2 TRP 88 OK 100 100 100 100 1.7-3.2 9211=99, 8927/1.8=84...(12) HG LEU 64 - HB2 TRP 88 far 0 78 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 8929 from aliabs.peaks (1.06, 4.19, 60.27 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 1.7-3.5 8989=100, 1.8/10067=78...(27) HB2 LEU 116 - HA PHE 38 far 2 37 5 - 5.7-12.5 QD2 LEU 26 - HA PHE 38 far 0 26 0 - 6.2-11.6 HG2 ARG 35 - HA PHE 38 far 0 38 0 - 7.3-10.3 QD2 LEU 26 - HA TRP 88 far 0 78 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 8930 from aliabs.peaks (0.34, 4.19, 60.27 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 91 + HA TRP 88 OK 100 100 100 100 2.9-4.1 2989/8976=71...(37) QD2 LEU 42 + HA PHE 38 OK 25 35 95 77 2.5-8.7 4767/4.7=25...(12) HG2 LYS 123 - HA PHE 38 poor 12 39 80 37 2.7-11.6 9463/4.7=9, 9463/6.2=8...(9) Violated in 0 structures by 0.00 A. Peak 8931 from aliabs.peaks (-1.13, 4.19, 60.27 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 82 + HA TRP 88 OK 93 93 100 100 1.7-3.0 8826=89, 11026/8976=61...(32) Violated in 0 structures by 0.00 A. Peak 8932 from aliabs.peaks (0.79, 4.19, 60.27 ppm; 3.74 A): 3 out of 13 assignments used, quality = 0.98: QG2 VAL 73 + HA TRP 88 OK 87 92 100 95 2.6-5.2 11036/8931=39...(23) QD1 LEU 108 + HA TRP 88 OK 73 76 100 97 2.3-5.2 2.1/9266=37, 10168=27...(28) QD2 LEU 108 + HA TRP 88 OK 55 60 100 92 2.6-5.0 2.1/10168=31...(24) QD2 LEU 95 - HA TRP 88 poor 10 98 25 40 4.6-9.3 9012/7063=13...(13) QD2 LEU 72 - HA TRP 88 far 0 100 0 - 5.6-8.2 QD1 LEU 72 - HA TRP 88 far 0 87 0 - 5.6-8.0 QD1 LEU 79 - HA TRP 88 far 0 97 0 - 5.7-8.7 QG2 THR 74 - HA TRP 88 far 0 96 0 - 8.2-10.6 QD1 ILE 136 - HA TRP 88 far 0 96 0 - 8.4-11.9 QD2 LEU 126 - HA PHE 38 far 0 29 0 - 8.8-16.2 QG2 THR 74 - HA PHE 38 far 0 35 0 - 9.1-15.1 QG1 VAL 80 - HA TRP 88 far 0 85 0 - 9.8-10.9 QD2 LEU 95 - HA PHE 38 far 0 37 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8937 from aliabs.peaks (3.61, 6.83, 113.40 ppm; 5.80 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 109 + HZ2 TRP 88 OK 100 100 100 100 1.3-3.0 9267=100, 9268/2.5=97...(27) Violated in 0 structures by 0.00 A. Peak 8938 from aliabs.peaks (9.55, 6.83, 113.40 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8939 from aliabs.peaks (1.89, 6.83, 113.40 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.82: HB3 LEU 69 + HZ2 TRP 88 OK 82 97 85 100 5.9-8.7 3.2/9927=96, ~9888=76...(8) HB3 GLN 111 - HZ2 TRP 88 poor 20 100 20 - 7.8-9.7 HB2 LYS 86 - HZ2 TRP 88 poor 19 63 30 - 6.4-9.2 HB3 LYS 85 - HZ2 TRP 88 far 0 63 0 - 8.4-9.9 HB2 ARG 144 - HZ2 TRP 88 far 0 78 0 - 9.4-21.4 Violated in 19 structures by 1.00 A. Peak 8940 from aliabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.87: HG LEU 69 + HZ2 TRP 88 OK 87 92 95 100 5.3-9.9 2.1/9927=100, ~9888=87...(12) HB VAL 80 - HZ2 TRP 88 far 5 90 5 - 8.3-9.4 HB3 LYS 85 - HZ2 TRP 88 far 0 81 0 - 8.4-9.9 HB3 LYS 76 - HZ2 TRP 88 far 0 93 0 - 8.6-11.1 HB3 LEU 126 - HZ2 TRP 88 far 0 90 0 - 9.2-13.8 HB2 ARG 144 - HZ2 TRP 88 far 0 65 0 - 9.4-21.4 Violated in 6 structures by 0.28 A. Peak 8941 from aliabs.peaks (1.55, 6.83, 113.40 ppm; 6.80 A): 4 out of 12 assignments used, quality = 1.00: HB3 LEU 79 + HZ2 TRP 88 OK 100 100 100 100 5.0-8.1 3.1/8718=94, 3.1/8720=91...(16) HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 1.9-5.9 8920/2.8=99, 3.9/9267=95...(20) QB ALA 135 + HZ2 TRP 88 OK 92 92 100 100 5.4-7.1 9998/10782=96...(15) HG3 ARG 109 + HZ2 TRP 88 OK 71 71 100 100 2.5-5.3 3.9/9267=95...(19) HG3 LYS 76 - HZ2 TRP 88 poor 18 83 60 36 7.7-9.7 2285/7.8=11...(6) HG2 ARG 145 - HZ2 TRP 88 far 14 95 15 - 5.9-22.6 HG3 ARG 145 - HZ2 TRP 88 far 14 95 15 - 6.6-21.7 HG3 LYS 85 - HZ2 TRP 88 poor 10 73 45 31 7.6-9.2 9993/8834=21...(5) HD2 LYS 76 - HZ2 TRP 88 lone 6 98 35 17 7.2-11.2 8591/8552=5...(4) HD2 LYS 85 - HZ2 TRP 88 far 0 95 0 - 8.9-11.3 HB2 LEU 126 - HZ2 TRP 88 far 0 92 0 - 9.0-13.3 HD3 LYS 85 - HZ2 TRP 88 far 0 81 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 8942 from aliabs.peaks (1.31, 6.83, 113.40 ppm; 6.06 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 3.7-7.1 2.1/8718=95, 2.1/8720=91...(18) HG12 ILE 83 + HZ2 TRP 88 OK 98 98 100 100 2.5-3.5 2.1/10039=100...(26) HG LEU 87 - HZ2 TRP 88 far 0 100 0 - 7.6-10.7 HG2 LYS 85 - HZ2 TRP 88 far 0 78 0 - 7.8-10.8 QB ALA 104 - HZ2 TRP 88 far 0 87 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 8943 from aliabs.peaks (0.77, 6.83, 113.40 ppm; 5.30 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HZ2 TRP 88 OK 100 100 100 100 2.8-5.0 8556/2.5=95...(25) QD1 ILE 136 + HZ2 TRP 88 OK 93 100 95 98 3.4-7.0 9331/10188=73...(16) QD1 LEU 108 + HZ2 TRP 88 OK 91 97 95 98 3.3-6.8 9916/4.3=66, 9914/5.0=63...(17) QD2 LEU 108 + HZ2 TRP 88 OK 89 90 100 98 3.0-6.3 10226/5.0=52...(23) QD1 LEU 79 + HZ2 TRP 88 OK 73 73 100 100 2.1-4.5 2.1/8718=87, 8721/2.5=62...(28) QD2 LEU 95 - HZ2 TRP 88 far 8 78 10 - 5.7-11.6 QG2 THR 74 - HZ2 TRP 88 far 0 71 0 - 7.4-10.2 QD2 LEU 72 - HZ2 TRP 88 far 0 90 0 - 7.8-10.8 QD1 LEU 72 - HZ2 TRP 88 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8944 from aliabs.peaks (0.78, 6.43, 122.14 ppm; 6.52 A): 7 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 100 100 100 100 1.8-3.4 8555/2.4=100, 8556=100...(20) QD1 LEU 108 + HH2 TRP 88 OK 96 96 100 100 3.8-6.4 9960/2.4=98, 9959/4.3=91...(20) QD1 ILE 136 + HH2 TRP 88 OK 90 100 100 90 4.2-7.3 9668/10739=72...(7) QD2 LEU 108 + HH2 TRP 88 OK 89 89 100 100 3.1-6.2 ~9916=87, ~9960=83...(23) QD1 LEU 79 + HH2 TRP 88 OK 76 76 100 100 1.6-4.8 ~8718=88, ~8718=82...(24) QD2 LEU 72 + HH2 TRP 88 OK 33 92 55 65 6.1-9.3 8970/10080=27, ~11067=16...(7) QD2 LEU 95 + HH2 TRP 88 OK 25 80 70 44 4.4-10.6 2143/9888=19, 9935/2.4=8...(9) QD1 LEU 72 - HH2 TRP 88 far 15 99 15 - 7.8-9.6 QG2 THR 74 - HH2 TRP 88 lone 1 73 70 2 5.8-8.7 Violated in 0 structures by 0.00 A. Peak 8947 from aliabs.peaks (1.16, 4.30, 59.11 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.99: QG2 THR 92 + HA ARG 89 OK 99 100 100 99 1.8-4.3 2.1/2999=59...(17) QD1 LEU 69 - HA ARG 89 far 0 89 0 - 5.9-10.2 HB3 LEU 108 - HA ARG 89 far 0 60 0 - 6.0-8.7 HB2 LEU 72 - HA ARG 89 far 0 85 0 - 7.9-10.9 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 8.9-11.5 HG LEU 64 - HA ARG 89 far 0 95 0 - 9.4-13.0 Violated in 5 structures by 0.12 A. Peak 8948 from aliabs.peaks (0.87, 4.30, 59.11 ppm; 4.77 A): 2 out of 5 assignments used, quality = 0.79: QD1 LEU 97 + HA ARG 89 OK 62 78 90 88 3.5-7.1 9130/8947=42...(10) QD2 LEU 97 + HA ARG 89 OK 44 78 85 66 4.2-6.8 9027/8947=34...(8) QD1 ILE 101 - HA ARG 89 poor 14 81 30 59 3.4-9.8 9155/8949=44...(6) QD1 LEU 64 - HA ARG 89 far 5 100 5 - 5.9-10.7 QG2 ILE 101 - HA ARG 89 far 0 85 0 - 6.3-9.9 Violated in 2 structures by 0.01 A. Peak 8949 from aliabs.peaks (1.26, 4.30, 59.11 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.78: QG2 THR 99 + HA ARG 89 OK 69 99 75 93 3.7-9.2 9154/2852=43...(12) HB3 LEU 97 + HA ARG 89 OK 27 100 30 90 3.3-9.6 9106/2999=51...(9) HG12 ILE 101 - HA ARG 89 far 0 60 0 - 6.4-12.3 HB3 LEU 87 - HA ARG 89 far 0 71 0 - 6.5-7.6 QG2 THR 102 - HA ARG 89 far 0 99 0 - 8.1-11.2 Violated in 12 structures by 0.35 A. Peak 8950 from aliabs.peaks (0.87, 3.25, 43.17 ppm; 4.06 A): 0 out of 11 assignments used, quality = 0.00: QD1 ILE 101 - HD2 ARG 89 far 12 81 15 - 4.3-12.6 QD1 LEU 97 - HD2 ARG 89 far 8 78 10 - 4.4-8.9 QD1 LEU 97 - HD3 ARG 89 far 6 56 10 - 5.4-9.9 QD2 LEU 97 - HD2 ARG 89 far 4 78 5 - 4.8-9.3 QD1 ILE 101 - HD3 ARG 89 far 3 58 5 - 5.2-13.2 QD2 LEU 97 - HD3 ARG 89 far 0 56 0 - 6.0-9.6 QG2 ILE 101 - HD2 ARG 89 far 0 85 0 - 6.4-11.3 QG2 ILE 101 - HD3 ARG 89 far 0 62 0 - 7.7-11.7 QD1 LEU 64 - HD2 ARG 89 far 0 100 0 - 8.0-13.4 QD1 LEU 64 - HD3 ARG 89 far 0 79 0 - 8.9-13.8 QG2 ILE 83 - HD2 ARG 89 far 0 99 0 - 9.4-14.2 Violated in 19 structures by 1.05 A. Peak 8952 from aliabs.peaks (5.01, 4.30, 59.11 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8957 from aliabs.peaks (0.78, 4.08, 58.53 ppm; 6.80 A): 6 out of 15 assignments used, quality = 1.00: QD1 LEU 72 + HA GLU 90 OK 88 99 100 89 3.8-7.1 8541/10075=71...(7) QD2 LEU 72 + HA GLU 90 OK 80 93 95 90 4.0-8.6 8542/10075=65...(7) QG2 VAL 73 + HA GLU 90 OK 76 100 85 89 7.0-9.1 8593/10075=76...(4) QD1 LEU 108 + HA GLU 90 OK 63 96 90 73 5.6-8.6 10553/7066=53...(3) QD2 LEU 108 + HA GLU 90 OK 43 87 55 90 6.0-9.2 8574/4.9=83...(4) QD2 LEU 95 + HA GLU 90 OK 35 83 75 56 6.0-9.6 9035/2914=24...(4) QD1 LEU 72 - HA GLN 25 poor 11 55 20 - 6.8-12.5 QD2 LEU 108 - HA GLN 25 far 7 43 15 - 7.8-13.9 QD1 LEU 108 - HA GLN 25 far 5 51 10 - 6.9-12.1 QD2 LEU 95 - HA GLN 25 lone 3 41 95 7 1.9-8.6 8384/11367=4, 9076/463=1 QD2 LEU 72 - HA GLN 25 lone 1 48 55 5 5.6-11.8 8384/11367=1 QG2 VAL 73 - HA GLN 25 far 0 56 0 - 8.6-13.3 QG2 THR 74 - HA GLN 25 far 0 36 0 - 9.5-16.0 QG2 THR 74 - HA GLU 90 far 0 76 0 - 9.9-12.7 QD1 LEU 79 - HA GLU 90 far 0 78 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 8958 from aliabs.peaks (0.90, 4.08, 58.53 ppm; 4.87 A): 3 out of 11 assignments used, quality = 0.63: QD2 LEU 29 + HA GLN 25 OK 29 32 95 97 1.9-6.5 2.1/8060=34...(28) QG2 ILE 56 + HA GLN 25 OK 29 54 80 68 3.4-8.8 11200/5.5=23...(11) QD1 LEU 97 + HA GLU 90 OK 25 100 30 83 3.7-9.0 10132/3033=43...(5) HB2 LEU 64 - HA GLN 25 poor 16 39 40 - 4.9-11.8 QD1 LEU 97 - HA GLN 25 far 6 57 10 - 4.7-10.3 QD1 ILE 101 - HA GLU 90 far 5 100 5 - 5.2-13.0 QD1 ILE 101 - HA GLN 25 far 0 56 0 - 7.2-14.6 QD2 LEU 29 - HA GLU 90 far 0 68 0 - 7.8-15.1 QG2 ILE 101 - HA GLN 25 far 0 55 0 - 8.6-15.5 QG2 ILE 101 - HA GLU 90 far 0 99 0 - 8.8-13.2 HB3 LEU 42 - HA GLN 25 far 0 27 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 8962 from aliabs.peaks (0.77, 3.71, 62.40 ppm; 3.16 A): 4 out of 5 assignments used, quality = 1.00: QD1 LEU 72 + HA ILE 91 OK 98 100 100 98 1.5-4.2 8541/2987=42...(38) QG2 VAL 73 + HA ILE 91 OK 80 99 85 94 3.8-5.4 8593/2987=52...(23) QD2 LEU 72 + HA ILE 91 OK 67 73 95 96 1.6-5.1 8542/2987=27...(41) QD2 LEU 108 + HA ILE 91 OK 25 99 30 86 3.8-7.7 9265/3.0=15...(31) QD1 LEU 108 - HA ILE 91 far 5 100 5 - 4.3-7.7 Violated in 0 structures by 0.00 A. Peak 8963 from aliabs.peaks (1.78, 3.71, 62.40 ppm; 4.73 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 72 + HA ILE 91 OK 100 100 100 100 2.2-4.0 8972/2963=42...(38) HB3 LEU 72 + HA ILE 91 OK 63 63 100 100 1.4-4.1 ~8536=45, 3.0/11545=42...(40) HG LEU 95 + HA ILE 91 OK 49 78 75 84 3.6-6.9 2.1/9075=24, 9064/4.9=19...(17) HB3 MET 59 - HA ILE 91 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8964 from aliabs.peaks (4.00, 3.71, 62.40 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.82: HA LEU 69 + HA ILE 91 OK 82 100 90 92 3.6-5.9 8975/2963=59...(17) HA GLU 75 - HA ILE 91 far 0 73 0 - 8.3-10.0 Violated in 17 structures by 0.59 A. Peak 8965 from aliabs.peaks (4.21, 3.71, 62.40 ppm; 5.33 A): 2 out of 3 assignments used, quality = 0.93: HA LYS 93 + HA ILE 91 OK 77 97 80 100 6.2-7.3 2.9/7082=85, 3.6/9001=81...(11) HA TRP 88 + HA ILE 91 OK 71 71 100 100 4.5-5.1 8976/2963=80...(21) HA PHE 67 - HA ILE 91 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 8967 from aliabs.peaks (0.76, 2.40, 35.83 ppm; 4.01 A): 5 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + HB ILE 91 OK 100 100 100 100 2.3-5.5 10553/7069=44...(42) QD2 LEU 108 + HB ILE 91 OK 99 99 100 99 1.7-5.3 9265=40, 9266/2828=31...(40) QG2 VAL 73 + HB ILE 91 OK 99 99 100 100 2.9-4.5 8593/3.2=72...(33) QD2 LEU 72 + HB ILE 91 OK 48 68 70 100 3.5-6.3 8542/3.2=36, ~8541=35...(55) QD1 LEU 72 + HB ILE 91 OK 30 100 30 100 4.0-6.2 8541/3.2=63, 3511/2.1=38...(52) QD1 ILE 136 - HB ILE 91 far 0 97 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 8968 from aliabs.peaks (1.14, 2.40, 35.83 ppm; 4.78 A): 2 out of 4 assignments used, quality = 0.97: QG2 THR 92 + HB ILE 91 OK 90 90 100 100 3.0-3.6 7076/7069=80...(20) QB ALA 105 + HB ILE 91 OK 71 98 80 90 5.4-6.7 9215/2953=58...(9) HG2 LYS 76 - HB ILE 91 poor 18 73 25 - 5.5-7.2 HG LEU 64 - HB ILE 91 far 0 99 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 8969 from aliabs.peaks (1.18, 3.71, 62.40 ppm; 4.04 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 72 + HA ILE 91 OK 100 100 100 100 1.7-4.4 8537/2951=51...(40) QG2 THR 92 + HA ILE 91 OK 80 81 100 99 4.7-5.2 7076/3.6=54, 4.4/7082=40...(19) QD1 LEU 69 + HA ILE 91 OK 64 100 65 98 4.2-7.1 9895/2987=60...(21) HG2 LYS 76 + HA ILE 91 OK 32 95 45 76 4.5-6.3 8658/2987=50...(10) HB3 LEU 108 - HA ILE 91 far 0 95 0 - 6.2-10.1 QD1 LEU 26 - HA ILE 91 far 0 87 0 - 6.7-12.5 HG LEU 64 - HA ILE 91 far 0 60 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 8970 from aliabs.peaks (0.76, 0.94, 17.96 ppm; 2.65 A): 4 out of 5 assignments used, quality = 0.99: QD1 LEU 72 + QG2 ILE 91 OK 91 93 100 97 2.6-4.1 3511=40, 8541/2989=27...(46) QG2 VAL 73 + QG2 ILE 91 OK 87 89 100 98 1.5-2.5 8593/2989=32, 3503=22...(36) QD1 LEU 108 + QG2 ILE 91 OK 31 98 35 89 3.5-6.0 9914/8998=19...(27) QD2 LEU 108 + QG2 ILE 91 OK 26 100 30 88 1.6-5.6 3503=21, 10226/8998=19...(26) QD1 ILE 136 - QG2 ILE 91 far 0 83 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 8971 from aliabs.peaks (1.16, 0.94, 17.96 ppm; 2.93 A): 5 out of 7 assignments used, quality = 1.00: HB2 LEU 72 + QG2 ILE 91 OK 86 87 100 99 1.4-2.9 8979/2989=23...(61) QD1 LEU 69 + QG2 ILE 91 OK 81 90 95 94 1.7-4.5 9894=45, 9895/2989=27...(24) QG2 THR 92 + QG2 ILE 91 OK 69 99 75 93 3.3-4.8 7076/7070=36...(19) HG2 LYS 76 + QG2 ILE 91 OK 38 100 40 94 3.4-5.4 8979/2989=37, 10906=17...(30) HB3 LEU 108 + QG2 ILE 91 OK 24 63 50 77 3.6-8.0 3.0/3495=16, ~2957=12...(24) HG LEU 64 - QG2 ILE 91 far 0 93 0 - 4.7-8.9 HG12 ILE 56 - QG2 ILE 91 far 0 76 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 8972 from aliabs.peaks (1.78, 0.94, 17.96 ppm; 3.61 A): 3 out of 12 assignments used, quality = 1.00: HG LEU 72 + QG2 ILE 91 OK 100 100 100 100 2.4-4.0 2.1/3511=36, 3.7/8539=33...(54) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 1.5-3.2 3.0/8539=37, 1.8/8971=35...(59) HG LEU 95 + QG2 ILE 91 OK 45 76 90 67 2.1-5.6 7118/9057=16...(19) HG LEU 66 - QG2 ILE 91 far 0 81 0 - 6.6-10.3 HG2 PRO 57 - QG2 ILE 91 far 0 87 0 - 7.1-10.9 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 7.3-10.0 HB ILE 83 - QG2 ILE 91 far 0 97 0 - 8.1-9.6 HD2 LYS 34 - QG2 ILE 91 far 0 96 0 - 8.1-17.5 HB3 ARG 35 - QG2 ILE 91 far 0 93 0 - 8.2-14.8 HD3 LYS 34 - QG2 ILE 91 far 0 85 0 - 8.7-17.5 HD3 LYS 86 - QG2 ILE 91 far 0 85 0 - 9.6-10.9 HG LEU 39 - QG2 ILE 91 far 0 98 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 8973 from aliabs.peaks (2.77, 0.94, 17.96 ppm; 5.33 A): 2 out of 8 assignments used, quality = 1.00: HE3 LYS 76 + QG2 ILE 91 OK 97 97 100 100 3.8-6.7 ~8666=51, ~8666=50...(23) HE2 LYS 76 + QG2 ILE 91 OK 92 92 100 100 3.9-6.7 ~8666=51, ~8666=50...(22) HB2 ASN 96 - QG2 ILE 91 poor 20 65 30 - 5.1-10.2 HG3 GLN 111 - QG2 ILE 91 far 9 95 10 - 6.7-12.3 HG3 MET 113 - QG2 ILE 91 far 0 76 0 - 7.4-11.0 HB3 TYR 119 - QG2 ILE 91 far 0 97 0 - 9.2-13.3 HE2 LYS 114 - QG2 ILE 91 far 0 99 0 - 9.7-13.5 HB2 PHE 38 - QG2 ILE 91 far 0 100 0 - 9.9-13.3 Violated in 4 structures by 0.06 A. Peak 8974 from aliabs.peaks (3.09, 0.94, 17.96 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.56: HB3 TRP 88 + QG2 ILE 91 OK 56 87 65 100 4.4-6.3 3.0/8976=74, 4.2/8998=59...(29) HA ALA 105 - QG2 ILE 91 far 14 93 15 - 5.7-7.7 HB3 ASN 96 - QG2 ILE 91 far 10 68 15 - 5.4-10.2 HA2 GLY 78 - QG2 ILE 91 far 0 96 0 - 6.5-9.3 HB3 ASP 30 - QG2 ILE 91 far 0 83 0 - 7.2-15.9 HD2 ARG 109 - QG2 ILE 91 far 0 78 0 - 7.3-10.5 HD3 ARG 145 - QG2 ILE 91 far 0 68 0 - 9.3-24.8 Violated in 19 structures by 1.09 A. Peak 8975 from aliabs.peaks (4.00, 0.94, 17.96 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 69 + QG2 ILE 91 OK 99 99 100 99 1.4-3.1 11533=62, 8964/2963=61...(23) HA GLU 75 - QG2 ILE 91 far 0 81 0 - 7.1-8.3 HB THR 107 - QG2 ILE 91 far 0 68 0 - 7.5-11.4 HA MET 113 - QG2 ILE 91 far 0 100 0 - 7.6-10.1 HA GLU 81 - QG2 ILE 91 far 0 65 0 - 8.4-10.4 HB3 SER 127 - QG2 ILE 91 far 0 99 0 - 9.7-13.0 HA VAL 63 - QG2 ILE 91 far 0 83 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 8976 from aliabs.peaks (4.19, 0.94, 17.96 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: HA TRP 88 + QG2 ILE 91 OK 100 100 100 100 3.4-4.2 2953/2.1=66...(32) HA LEU 64 - QG2 ILE 91 far 0 97 0 - 6.4-8.9 HA PHE 67 - QG2 ILE 91 far 0 95 0 - 6.6-8.5 HA GLU 120 - QG2 ILE 91 far 0 68 0 - 8.4-10.8 HA CYS 121 - QG2 ILE 91 far 0 92 0 - 9.9-12.9 Violated in 14 structures by 0.16 A. Peak 8977 from aliabs.peaks (0.76, 0.34, 10.47 ppm; 2.75 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 73 + QD1 ILE 91 OK 95 96 100 100 1.9-3.3 8593=72, 2.1/8978=35...(36) QD1 LEU 72 + QD1 ILE 91 OK 92 98 95 98 1.8-4.3 8541=43, 2.1/8542=41...(38) QD2 LEU 108 + QD1 ILE 91 OK 26 100 30 86 3.8-6.7 10226/8993=18, 8593=12...(33) QD1 LEU 108 - QD1 ILE 91 far 0 100 0 - 4.3-6.6 QD1 ILE 136 - QD1 ILE 91 far 0 92 0 - 8.2-10.7 Violated in 4 structures by 0.05 A. Peak 8978 from aliabs.peaks (0.10, 0.34, 10.47 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + QD1 ILE 91 OK 85 85 100 100 3.0-4.5 2.1/8593=89, 8586=71...(40) Violated in 8 structures by 0.08 A. Peak 8979 from aliabs.peaks (1.15, 0.34, 10.47 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.86: HG2 LYS 76 + QD1 ILE 91 OK 86 87 100 99 1.5-3.0 3.0/8666=41, 1.8/8661=39...(29) QG2 THR 92 - QD1 ILE 91 far 0 97 0 - 4.7-5.5 QB ALA 105 - QD1 ILE 91 far 0 92 0 - 5.6-7.1 HG LEU 64 - QD1 ILE 91 far 0 100 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 8980 from aliabs.peaks (1.53, 0.34, 10.47 ppm; 3.36 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 76 + QD1 ILE 91 OK 100 100 100 100 1.3-2.7 1.8/8979=78, 8661=51...(22) HD2 LYS 76 + QD1 ILE 91 OK 93 93 100 100 1.8-3.8 1.8/8666=64, 8663=60...(24) HG3 LYS 85 - QD1 ILE 91 far 0 100 0 - 4.9-8.2 HG2 LYS 93 - QD1 ILE 91 far 0 97 0 - 5.8-9.6 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 6.1-9.1 HB2 LEU 29 - QD1 ILE 91 far 0 100 0 - 8.0-14.0 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 8981 from aliabs.peaks (1.80, 0.34, 10.47 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 72 + QD1 ILE 91 OK 97 97 100 100 1.7-4.3 3.2/8542=54, 3.1/8541=54...(40) HG LEU 72 + QD1 ILE 91 OK 92 92 100 100 2.4-5.0 2.1/8542=70, 2.1/8541=68...(37) HB3 MET 68 - QD1 ILE 91 far 4 73 5 - 4.9-8.7 HB ILE 83 - QD1 ILE 91 far 0 63 0 - 7.3-9.4 HB2 LYS 24 - QD1 ILE 91 far 0 89 0 - 7.5-17.6 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 7.8-9.8 HB2 ARG 124 - QD1 ILE 91 far 0 95 0 - 8.5-11.0 HD2 LYS 34 - QD1 ILE 91 far 0 100 0 - 9.8-20.0 HB3 MET 59 - QD1 ILE 91 far 0 81 0 - 9.9-12.0 Violated in 2 structures by 0.03 A. Peak 8982 from aliabs.peaks (2.00, 0.34, 10.47 ppm; 4.27 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLU 90 + QD1 ILE 91 OK 98 100 100 98 3.3-5.7 2930/7059=55...(14) HB2 GLU 90 + QD1 ILE 91 OK 93 95 100 98 1.9-5.0 4.7/7059=50, 3.9/8955=46...(14) HB3 GLU 75 + QD1 ILE 91 OK 56 68 85 96 4.1-6.2 11609/8542=37...(10) QE MET 113 - QD1 ILE 91 far 0 100 0 - 6.5-11.2 QE MET 59 - QD1 ILE 91 far 0 100 0 - 6.8-10.2 HB3 ARG 124 - QD1 ILE 91 far 0 97 0 - 8.8-10.8 HB2 GLN 111 - QD1 ILE 91 far 0 97 0 - 9.2-12.8 Violated in 1 structures by 0.01 A. Peak 8983 from aliabs.peaks (2.75, 0.34, 10.47 ppm; 3.60 A): 2 out of 7 assignments used, quality = 1.00: HE2 LYS 76 + QD1 ILE 91 OK 99 99 100 100 2.1-3.6 3.0/8666=55, 3.0/8663=51...(30) HE3 LYS 76 + QD1 ILE 91 OK 95 96 100 100 1.6-4.2 3.0/8666=55, 3.0/8663=51...(31) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.4-9.2 HB2 ASN 96 - QD1 ILE 91 far 0 100 0 - 7.8-11.8 HB2 ASN 84 - QD1 ILE 91 far 0 71 0 - 7.9-10.8 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 8.3-11.6 HG3 MET 113 - QD1 ILE 91 far 0 100 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 8985 from aliabs.peaks (3.20, 0.34, 10.47 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 73 + QD1 ILE 91 OK 100 100 100 100 1.6-2.8 8582=100, 2180/8593=61...(46) HD3 ARG 124 - QD1 ILE 91 far 0 68 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 8986 from aliabs.peaks (2.05, 1.06, 26.96 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8989 from aliabs.peaks (4.17, 1.06, 26.96 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.93: HA TRP 88 + HG13 ILE 91 OK 93 93 100 100 1.7-3.5 8929=90, 10067/1.8=82...(27) HA LYS 76 - HG13 ILE 91 far 0 89 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 8990 from aliabs.peaks (3.86, 0.34, 10.47 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 72 + QD1 ILE 91 OK 100 100 100 100 3.1-4.5 8538=82, 2.9/9002=63...(27) HA MET 68 - QD1 ILE 91 far 0 100 0 - 5.9-7.8 HA LEU 66 - QD1 ILE 91 far 0 71 0 - 7.8-9.8 HA ALA 104 - QD1 ILE 91 far 0 89 0 - 8.9-10.6 HB2 SER 127 - QD1 ILE 91 far 0 85 0 - 9.1-11.8 Violated in 2 structures by 0.02 A. Peak 8991 from aliabs.peaks (4.16, 0.34, 10.47 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 76 + QD1 ILE 91 OK 100 100 100 100 4.3-5.0 2245/8666=55...(17) HA LEU 126 - QD1 ILE 91 far 0 99 0 - 8.6-11.6 HA GLU 120 - QD1 ILE 91 far 0 99 0 - 8.8-12.4 HA LEU 64 - QD1 ILE 91 far 0 78 0 - 9.4-11.1 HA3 GLY 125 - QD1 ILE 91 far 0 100 0 - 9.9-13.4 Violated in 20 structures by 0.85 A. Peak 8992 from aliabs.peaks (3.98, 0.34, 10.47 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.92: HA GLU 75 + QD1 ILE 91 OK 71 100 75 95 5.9-6.7 2218/8639=68...(6) HA LEU 69 + QD1 ILE 91 OK 71 71 100 100 4.0-5.6 4.1/9895=69...(18) HA3 GLY 94 - QD1 ILE 91 poor 19 71 30 92 5.7-7.6 11723/8542=52...(7) HA PHE 106 - QD1 ILE 91 far 0 63 0 - 8.7-11.5 HB3 SER 127 - QD1 ILE 91 far 0 95 0 - 9.0-12.2 HA MET 113 - QD1 ILE 91 far 0 92 0 - 9.7-11.9 Violated in 5 structures by 0.03 A. Peak 8993 from aliabs.peaks (7.23, 0.34, 10.47 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.90: HE3 TRP 88 + QD1 ILE 91 OK 90 90 100 100 3.1-4.6 8998/2989=68...(22) Violated in 3 structures by 0.02 A. Peak 8994 from aliabs.peaks (6.79, 0.34, 10.47 ppm; 6.01 A): 2 out of 2 assignments used, quality = 0.90: H LYS 76 + QD1 ILE 91 OK 76 76 100 100 3.3-4.0 3.0/8991=98, 5.1/8979=85...(24) QE TYR 112 + QD1 ILE 91 OK 59 65 100 90 4.4-6.7 8554/8593=41...(9) Violated in 0 structures by 0.00 A. Peak 8995 from aliabs.peaks (6.54, 0.34, 10.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.85: HZ3 TRP 88 + QD1 ILE 91 OK 85 85 100 100 2.8-5.1 8999/2989=83...(27) Violated in 5 structures by 0.05 A. Peak 8996 from aliabs.peaks (8.01, 0.34, 10.47 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QD1 ILE 91 OK 100 100 100 100 1.9-3.9 8577=100, 2179/8593=76...(27) Violated in 0 structures by 0.00 A. Peak 8997 from aliabs.peaks (7.20, 1.06, 26.96 ppm; 5.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 8998 from aliabs.peaks (7.22, 0.94, 17.96 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.65: HE3 TRP 88 + QG2 ILE 91 OK 65 65 100 99 2.1-3.3 2.5/8999=67...(21) Violated in 0 structures by 0.00 A. Peak 8999 from aliabs.peaks (6.55, 0.94, 17.96 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.81: HZ3 TRP 88 + QG2 ILE 91 OK 81 81 100 100 1.8-3.2 2.5/8998=72...(24) Violated in 0 structures by 0.00 A. Peak 9002 from aliabs.peaks (8.58, 0.34, 10.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 3.9-5.5 3.0/8996=82, 2.9/8990=80...(32) Violated in 4 structures by 0.10 A. Peak 9011 from aliabs.peaks (3.10, 1.16, 21.95 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 105 + QG2 THR 92 OK 96 100 100 96 2.7-4.7 9198/9197=56...(19) HB3 ASN 96 - QG2 THR 92 poor 19 93 20 - 3.2-8.3 HD3 ARG 145 - QG2 THR 92 far 0 93 0 - 6.1-23.3 HD2 ARG 145 - QG2 THR 92 far 0 95 0 - 7.2-22.3 HB3 PHE 106 - QG2 THR 92 far 0 83 0 - 7.6-9.0 HD2 ARG 109 - QG2 THR 92 far 0 97 0 - 8.3-10.3 HB3 HIS 10 - QG2 THR 92 far 0 85 0 - 8.8-22.9 Violated in 5 structures by 0.08 A. Peak 9016 from aliabs.peaks (1.71, 3.66, 66.86 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 95 + HA THR 92 OK 99 100 100 100 2.1-5.2 3.1/9067=69, 3.0/9061=41...(34) HG LEU 97 + HA THR 92 OK 59 73 80 100 3.3-6.8 2.1/9116=85...(46) HD2 LYS 93 - HA THR 92 far 5 100 5 - 4.3-8.5 HG3 ARG 89 - HA THR 92 far 0 89 0 - 6.7-9.5 HG LEU 26 - HA THR 92 far 0 87 0 - 7.4-13.8 HB3 ARG 109 - HA THR 92 far 0 93 0 - 8.3-12.2 Violated in 3 structures by 0.05 A. Peak 9017 from aliabs.peaks (0.86, 3.66, 66.86 ppm; 3.65 A): 3 out of 3 assignments used, quality = 0.99: QD2 LEU 97 + HA THR 92 OK 84 99 85 100 3.0-5.8 2.1/9116=72, 9124=32...(45) QD1 LEU 64 + HA THR 92 OK 82 98 95 88 2.6-6.4 9124=24, 3228/9116=21...(27) QD1 LEU 95 + HA THR 92 OK 59 60 100 99 1.5-3.6 9067=46, 3.1/9016=29...(37) Violated in 0 structures by 0.00 A. Peak 9018 from aliabs.peaks (0.78, 3.66, 66.86 ppm; 3.86 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HA THR 92 OK 90 90 100 100 1.5-4.7 2.1/9067=77, 3.1/9016=32...(32) QD1 LEU 108 + HA THR 92 OK 90 90 100 99 1.7-4.8 10230=48, 9259/3.0=45...(26) QD2 LEU 72 + HA THR 92 OK 53 97 70 78 3.5-7.4 8546/10095=16...(21) QD2 LEU 108 + HA THR 92 OK 43 78 55 99 1.6-6.2 2.1/10167=43...(24) QD1 LEU 72 - HA THR 92 far 10 97 10 - 3.8-7.6 QG2 VAL 73 - HA THR 92 far 0 99 0 - 5.4-7.0 QD1 LEU 79 - HA THR 92 far 0 87 0 - 7.6-11.4 QG2 THR 74 - HA THR 92 far 0 85 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 9019 from aliabs.peaks (0.88, 4.25, 67.40 ppm; 3.88 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 97 + HB THR 92 OK 85 85 100 100 1.4-3.6 9116/3.0=50, 9130/2.1=49...(53) QD1 LEU 64 + HB THR 92 OK 74 99 85 88 2.9-7.4 1852/2.1=24, 8376/3.0=22...(28) QD2 LEU 97 + HB THR 92 OK 71 71 100 100 1.0-4.1 3.1/9106=39, 2.1/9113=39...(47) QD1 ILE 101 + HB THR 92 OK 21 87 30 81 2.3-7.5 10130/9109=23...(19) QG2 ILE 101 - HB THR 92 poor 17 90 30 63 4.4-7.8 10181/9204=18...(17) QG2 ILE 56 - HB THR 92 far 0 93 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 9020 from aliabs.peaks (0.77, 4.25, 67.40 ppm; 4.26 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 92 OK 98 98 100 100 2.4-5.1 9259=95, 10229/2.8=49...(24) QD2 LEU 95 + HB THR 92 OK 68 76 90 100 3.4-6.0 ~9067=43, ~9067=41...(30) QD2 LEU 108 + HB THR 92 OK 60 92 65 100 2.2-6.5 2.1/9259=74, 9028/2.1=47...(20) QD2 LEU 72 - HB THR 92 far 13 89 15 - 5.5-9.0 QD1 LEU 72 - HB THR 92 far 5 100 5 - 5.4-9.1 QG2 VAL 73 - HB THR 92 far 0 100 0 - 7.2-8.5 QD1 LEU 79 - HB THR 92 far 0 71 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 9021 from aliabs.peaks (1.62, 4.25, 67.40 ppm; 4.88 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 108 + HB THR 92 OK 90 90 100 100 4.3-6.2 2.1/9259=88, 9026/2.1=49...(23) HB2 LEU 97 + HB THR 92 OK 87 87 100 100 2.6-5.1 1.8/9106=73, 9109=66...(43) HB3 LEU 64 + HB THR 92 OK 53 100 55 97 3.6-7.6 1828/2.1=24...(24) HD2 LYS 24 - HB THR 92 far 5 100 5 - 4.6-19.9 HD3 LYS 61 - HB THR 92 far 0 63 0 - 9.3-14.8 HB2 LEU 87 - HB THR 92 far 0 100 0 - 9.6-12.3 HD2 LYS 61 - HB THR 92 far 0 65 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 9022 from aliabs.peaks (1.72, 4.25, 67.40 ppm; 4.87 A): 3 out of 5 assignments used, quality = 0.87: HB3 LEU 95 + HB THR 92 OK 59 85 70 100 3.5-7.4 ~9067=43, 9016/3.0=42...(40) HG3 ARG 89 + HB THR 92 OK 56 100 60 94 5.5-8.6 2853/2999=74...(5) HD2 LYS 93 + HB THR 92 OK 25 92 30 91 5.1-8.6 3.4/9023=52, 3067/4.7=50...(10) HB3 ARG 109 - HB THR 92 far 0 100 0 - 8.9-12.8 HB ILE 58 - HB THR 92 far 0 97 0 - 9.6-13.4 Violated in 13 structures by 0.27 A. Peak 9023 from aliabs.peaks (1.90, 4.25, 67.40 ppm; 5.33 A): 4 out of 11 assignments used, quality = 1.00: HB3 LYS 93 + HB THR 92 OK 95 96 100 100 4.8-6.0 7089/4.7=77...(17) HB2 MET 59 + HB THR 92 OK 74 98 80 95 3.5-7.8 10127/9099=55...(16) HB ILE 101 + HB THR 92 OK 45 100 60 75 4.5-10.2 9199/9204=33...(12) HB3 ARG 89 + HB THR 92 OK 25 100 25 100 6.3-8.0 3.0/2999=90, ~8947=66...(14) HB3 LEU 69 - HB THR 92 poor 20 100 20 - 5.7-10.2 HB3 LYS 24 - HB THR 92 far 10 100 10 - 3.7-17.2 HG3 PRO 12 - HB THR 92 far 8 83 10 - 5.6-20.0 HB2 GLN 62 - HB THR 92 far 5 99 5 - 6.0-12.7 HB3 GLN 111 - HB THR 92 far 0 100 0 - 8.0-12.1 QE MET 68 - HB THR 92 far 0 96 0 - 8.1-10.2 HB2 LYS 86 - HB THR 92 far 0 85 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 9024 from aliabs.peaks (2.38, 1.16, 21.95 ppm; 4.37 A): 3 out of 6 assignments used, quality = 0.93: HB ILE 91 + QG2 THR 92 OK 70 71 100 99 3.0-3.6 3.0/10100=74...(19) HG2 MET 59 + QG2 THR 92 OK 62 89 75 93 2.4-6.5 3.4/10083=69...(17) HG3 MET 59 + QG2 THR 92 OK 38 83 50 92 2.5-7.8 3.4/10083=69...(17) HG2 GLN 25 - QG2 THR 92 far 0 98 0 - 6.6-13.8 HG3 MET 11 - QG2 THR 92 far 0 99 0 - 7.4-18.2 HG3 GLN 25 - QG2 THR 92 far 0 83 0 - 7.6-14.5 Violated in 0 structures by 0.00 A. Peak 9025 from aliabs.peaks (1.91, 1.16, 21.95 ppm; 3.59 A): 4 out of 13 assignments used, quality = 0.90: HB3 ARG 89 + QG2 THR 92 OK 57 99 60 96 4.0-6.4 3.0/8947=55...(13) HB2 MET 59 + QG2 THR 92 OK 43 100 50 86 3.5-8.5 4.2/10083=38...(16) HB2 ARG 89 + QG2 THR 92 OK 37 71 55 96 4.1-6.7 3.0/8947=55...(14) HB ILE 101 + QG2 THR 92 OK 33 100 45 73 4.3-8.3 9199/9197=50...(14) HB3 LEU 69 - QG2 THR 92 far 15 100 15 - 3.5-8.5 HB3 LYS 93 - QG2 THR 92 far 13 89 15 - 4.9-6.4 HB3 LYS 24 - QG2 THR 92 far 5 97 5 - 2.4-14.2 HB2 LYS 86 - QG2 THR 92 far 0 93 0 - 6.2-9.7 HG3 PRO 12 - QG2 THR 92 far 0 92 0 - 6.6-17.4 HB2 GLN 62 - QG2 THR 92 far 0 97 0 - 6.7-12.6 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 6.7-9.5 QE MET 68 - QG2 THR 92 far 0 99 0 - 6.9-8.8 HG13 ILE 83 - QG2 THR 92 far 0 81 0 - 7.0-9.7 Violated in 18 structures by 0.30 A. Peak 9026 from aliabs.peaks (1.63, 1.16, 21.95 ppm; 3.11 A): 3 out of 7 assignments used, quality = 0.92: HG LEU 108 + QG2 THR 92 OK 77 81 100 96 2.2-3.9 2.1/9028=36, 2.1/9028=35...(24) HB2 LEU 97 + QG2 THR 92 OK 53 76 70 99 2.6-6.2 3.2/9130=34...(41) HB3 LEU 64 + QG2 THR 92 OK 29 100 35 84 2.9-6.9 9131/9031=22...(25) HD2 LYS 24 - QG2 THR 92 far 5 100 5 - 4.0-16.3 HB2 PRO 57 - QG2 THR 92 far 0 60 0 - 5.5-10.9 HB2 LEU 87 - QG2 THR 92 far 0 99 0 - 6.4-10.0 HB3 LEU 26 - QG2 THR 92 far 0 87 0 - 8.0-14.4 Violated in 5 structures by 0.04 A. Peak 9027 from aliabs.peaks (0.87, 1.16, 21.95 ppm; 2.57 A): 3 out of 8 assignments used, quality = 0.95: QD2 LEU 97 + QG2 THR 92 OK 74 85 90 97 1.6-4.7 2.1/9130=34, 1852=21...(43) QD1 LEU 97 + QG2 THR 92 OK 65 71 95 96 1.5-4.5 9130=29, 3.2/10128=19...(42) QD1 LEU 64 + QG2 THR 92 OK 46 100 65 70 1.7-7.4 1852=21, 9017/3006=10...(23) QD1 ILE 101 - QG2 THR 92 poor 11 73 30 49 2.0-6.4 10129/9197=13...(14) QG2 ILE 101 - QG2 THR 92 far 4 78 5 - 4.1-6.6 QG2 ILE 56 - QG2 THR 92 far 0 83 0 - 5.8-8.9 QG2 ILE 83 - QG2 THR 92 far 0 100 0 - 7.6-9.8 QG2 ILE 136 - QG2 THR 92 far 0 73 0 - 8.9-11.7 Violated in 2 structures by 0.04 A. Peak 9028 from aliabs.peaks (0.77, 1.16, 21.95 ppm; 2.76 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 108 + QG2 THR 92 OK 97 100 100 97 1.4-3.1 10231/9197=36...(35) QD2 LEU 108 + QG2 THR 92 OK 94 99 100 95 1.6-4.1 2.1/9026=24, ~9259=18...(35) QD2 LEU 72 - QG2 THR 92 far 0 73 0 - 4.5-7.7 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 4.6-7.5 QG2 VAL 73 - QG2 THR 92 far 0 99 0 - 5.0-6.2 QD1 ILE 136 - QG2 THR 92 far 0 98 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 9029 from aliabs.peaks (0.34, 1.16, 21.95 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 100 4.7-5.5 2.1/10100=99...(17) Violated in 7 structures by 0.05 A. Peak 9031 from aliabs.peaks (3.42, 1.16, 21.95 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.69: HD2 PRO 98 + QG2 THR 92 OK 69 100 70 98 2.1-7.0 9102/11420=56...(14) HB3 TYR 112 - QG2 THR 92 far 0 97 0 - 6.2-8.6 Violated in 18 structures by 1.01 A. Peak 9032 from aliabs.peaks (3.30, 1.16, 21.95 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.78: HB2 TRP 88 + QG2 THR 92 OK 78 85 100 92 1.8-4.6 4.2/10086=43...(12) HD3 ARG 109 - QG2 THR 92 far 0 60 0 - 7.0-10.8 HB3 TRP 17 - QG2 THR 92 far 0 100 0 - 9.7-20.2 Violated in 2 structures by 0.01 A. Peak 9033 from aliabs.peaks (4.56, 1.16, 21.95 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.80: HA LEU 97 + QG2 THR 92 OK 75 100 75 100 2.1-6.6 2.9/11420=66...(37) HA PRO 98 + QG2 THR 92 OK 21 93 25 90 5.2-6.9 3.6/9031=48...(15) HA MET 59 - QG2 THR 92 poor 20 100 20 - 4.9-8.2 HA HIS 10 - QG2 THR 92 far 0 76 0 - 10.0-21.6 Violated in 18 structures by 0.79 A. Peak 9040 from aliabs.peaks (3.65, 4.22, 58.61 ppm; 5.86 A): 2 out of 5 assignments used, quality = 1.00: HA2 GLY 94 + HA LYS 93 OK 100 100 100 100 4.6-5.4 3.5/10105=88...(17) HA THR 92 + HA LYS 93 OK 98 98 100 100 4.7-5.0 4.8=100 HA2 GLY 94 - HA PHE 67 far 3 57 5 - 7.3-13.3 HD3 PRO 12 - HA LYS 93 lone 1 92 30 2 4.8-21.5 HA THR 92 - HA PHE 67 far 0 53 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 9041 from aliabs.peaks (3.66, 1.41, 24.58 ppm; 5.46 A): 2 out of 3 assignments used, quality = 1.00: HA2 GLY 94 + HG3 LYS 93 OK 99 99 100 100 2.9-7.0 3.0/3066=87, ~3055=65...(26) HA THR 92 + HG3 LYS 93 OK 80 100 80 100 5.0-7.4 3.6/3056=89, 4.8/3057=77...(15) HD3 PRO 12 - HG3 LYS 93 far 8 83 10 - 5.2-24.0 Violated in 3 structures by 0.05 A. Peak 9046 from aliabs.peaks (4.23, 3.96, 46.49 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 93 + HA3 GLY 94 OK 99 99 100 100 4.5-5.4 10105/3.5=96...(18) HB THR 92 + HA3 GLY 94 OK 82 83 100 99 6.6-8.0 ~10087=80, ~10095=63...(10) HA PHE 67 - HA3 GLY 94 far 6 63 10 - 7.8-14.1 Violated in 0 structures by 0.00 A. Peak 9053 from aliabs.peaks (0.77, 3.65, 46.49 ppm; 3.88 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 72 + HA2 GLY 94 OK 99 100 100 99 2.9-4.8 9258/1.8=54, 10230=49...(20) QD2 LEU 72 + HA2 GLY 94 OK 81 83 100 97 1.8-5.1 11723/1.8=42...(21) QD2 LEU 95 + HA2 GLY 94 OK 37 68 70 79 2.5-6.3 7119/3.5=22, 9049/3.0=16...(15) QG2 VAL 73 - HA2 GLY 94 far 0 100 0 - 5.6-9.4 QD2 LEU 108 - HA2 GLY 94 far 0 96 0 - 5.7-10.7 QD1 LEU 108 - HA2 GLY 94 far 0 99 0 - 6.0-10.4 QG2 THR 74 - HA2 GLY 94 far 0 60 0 - 8.6-12.7 QD1 LEU 79 - HA2 GLY 94 far 0 63 0 - 9.4-14.1 Violated in 1 structures by 0.00 A. Peak 9056 from aliabs.peaks (0.77, 3.96, 46.49 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 72 + HA3 GLY 94 OK 99 100 100 99 1.9-5.6 2.1/11723=52...(18) QD2 LEU 72 + HA3 GLY 94 OK 72 73 100 98 3.0-5.3 2.1/9258=40, 11723=37...(19) QD2 LEU 108 - HA3 GLY 94 far 0 99 0 - 5.9-11.2 QD1 LEU 108 - HA3 GLY 94 far 0 100 0 - 6.6-10.1 QG2 VAL 73 - HA3 GLY 94 far 0 99 0 - 6.9-9.6 Violated in 2 structures by 0.03 A. Peak 9061 from aliabs.peaks (3.67, 4.28, 54.31 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.99: HA THR 92 + HA LEU 95 OK 94 99 95 100 4.7-6.2 9067/4.0=62, 9016/3.0=42...(28) HA2 GLY 94 + HA LEU 95 OK 80 85 100 94 4.3-4.7 ~7110=38, ~7112=37...(14) HA ILE 83 - HA ALA 135 far 0 77 0 - 6.7-8.6 Violated in 2 structures by 0.01 A. Peak 9062 from aliabs.peaks (2.73, 4.28, 54.31 ppm; 5.10 A): 3 out of 10 assignments used, quality = 0.99: HB2 ASN 96 + HA LEU 95 OK 96 97 100 100 4.0-6.0 7131/3.6=87...(11) HB2 ASN 84 + HA ALA 135 OK 39 73 55 98 4.9-8.9 3.5/8843=52...(10) HB3 ASP 137 + HA ALA 135 OK 39 47 85 97 5.1-7.0 3.8/7758=70, 4.5/4583=47...(11) HE2 LYS 114 - HA ALA 135 far 0 37 0 - 7.1-16.6 HB3 TYR 70 - HA LEU 95 far 0 100 0 - 7.1-13.5 HG3 MET 113 - HA ALA 135 far 0 66 0 - 7.2-10.4 HE3 LYS 76 - HA LEU 95 far 0 63 0 - 8.2-16.3 HE2 LYS 76 - HA LEU 95 far 0 76 0 - 8.3-15.6 HG3 MET 113 - HA LEU 95 far 0 92 0 - 9.5-20.5 HB3 GLU 120 - HA LEU 95 far 0 99 0 - 9.6-17.9 Violated in 1 structures by 0.01 A. Peak 9063 from aliabs.peaks (1.17, 4.28, 54.31 ppm; 5.60 A): 4 out of 9 assignments used, quality = 0.97: QG2 THR 92 + HA LEU 95 OK 76 96 80 100 6.3-7.3 3.2/9061=82, 9089/3.6=45...(25) QD1 LEU 69 + HA LEU 95 OK 70 97 75 97 3.3-8.8 9893/3.0=71, 9074/4.0=32...(13) HB2 LEU 72 + HA LEU 95 OK 42 96 45 98 2.5-8.9 8423/8420=40, ~7119=22...(25) HG LEU 64 + HA LEU 95 OK 28 83 60 56 4.0-9.9 ~10137=25, 9074/4.0=16...(6) QD1 LEU 26 - HA LEU 95 poor 20 65 30 - 4.3-9.5 HB3 LEU 108 - HA LEU 95 far 12 78 15 - 5.2-13.0 QG2 THR 18 - HA LEU 95 far 5 93 5 - 6.3-22.1 HG2 LYS 76 - HA LEU 95 far 0 100 0 - 7.4-13.9 HG12 ILE 56 - HA LEU 95 far 0 89 0 - 7.7-15.9 Violated in 4 structures by 0.07 A. Peak 9064 from aliabs.peaks (3.65, 1.76, 26.21 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: HA2 GLY 94 + HG LEU 95 OK 100 100 100 100 3.8-7.7 3.5/3143=99...(14) HA THR 92 + HG LEU 95 OK 98 98 100 100 1.5-4.4 9067/2.1=94, 9016/3.0=61...(32) HD3 PRO 12 - HG LEU 95 far 9 92 10 - 6.8-23.3 HA2 GLY 94 - HG LEU 66 far 0 97 0 - 8.4-15.8 HA ILE 83 - HG LEU 95 far 0 85 0 - 9.0-15.5 HD3 PRO 12 - HG LEU 66 far 0 87 0 - 9.6-23.8 HA THR 92 - HG LEU 66 far 0 94 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 9066 from aliabs.peaks (4.00, 0.83, 26.88 ppm; 4.00 A): 1 out of 15 assignments used, quality = 0.99: HA LEU 69 + QD1 LEU 95 OK 99 100 100 99 2.0-5.2 3.0/9072=48, ~9930=39...(31) HB THR 107 - QD1 LEU 95 far 11 76 15 - 5.2-8.6 HA VAL 63 - QD1 LEU 95 far 9 89 10 - 4.6-10.6 HA MET 113 - HG LEU 42 far 0 98 0 - 6.1-8.7 HA LYS 123 - HG LEU 42 far 0 69 0 - 7.1-10.9 HA LYS 114 - HG LEU 42 far 0 98 0 - 7.1-10.7 HA MET 113 - QD1 LEU 95 far 0 99 0 - 7.5-12.7 HA GLU 37 - HG LEU 42 far 0 78 0 - 8.3-11.1 HB2 SER 103 - QD1 LEU 95 far 0 99 0 - 8.9-11.4 HA GLU 81 - QD1 LEU 95 far 0 73 0 - 9.3-15.2 HA LEU 69 - HG LEU 42 far 0 99 0 - 9.4-14.0 HA GLU 122 - HG LEU 42 far 0 98 0 - 9.5-11.8 HB3 SER 100 - QD1 LEU 95 far 0 99 0 - 9.5-11.7 HA GLU 75 - QD1 LEU 95 far 0 73 0 - 9.5-13.6 HA LYS 114 - QD1 LEU 95 far 0 100 0 - 9.9-14.6 Violated in 9 structures by 0.34 A. Peak 9067 from aliabs.peaks (3.67, 0.83, 26.88 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: HA THR 92 + QD1 LEU 95 OK 99 100 100 99 1.5-3.6 3006/9074=33...(38) HA2 GLY 94 - QD1 LEU 95 far 14 95 15 - 4.1-6.6 HD3 PRO 12 - QD1 LEU 95 far 0 71 0 - 5.3-19.8 HA ILE 83 - QD1 LEU 95 far 0 98 0 - 5.8-12.3 Violated in 1 structures by 0.00 A. Peak 9069 from aliabs.peaks (3.12, 0.83, 26.88 ppm; 5.35 A): 3 out of 9 assignments used, quality = 1.00: HB3 ASN 96 + QD1 LEU 95 OK 100 100 100 100 2.0-6.6 3181/7129=88...(24) HA ALA 105 + QD1 LEU 95 OK 47 97 75 65 4.0-8.0 9011/9074=39...(8) HA TYR 119 + HG LEU 42 OK 43 95 45 100 4.4-8.0 9421/2.1=87, ~9420=64...(17) HA LEU 79 - QD1 LEU 95 poor 18 73 25 - 5.5-11.3 HD2 ARG 109 - QD1 LEU 95 far 5 100 5 - 6.5-12.9 HD3 ARG 145 - QD1 LEU 95 far 0 100 0 - 7.7-24.5 HA VAL 80 - QD1 LEU 95 far 0 90 0 - 7.7-14.6 HD2 ARG 145 - QD1 LEU 95 far 0 100 0 - 8.8-24.2 HB3 PHE 106 - QD1 LEU 95 far 0 99 0 - 8.9-12.4 Violated in 2 structures by 0.02 A. Peak 9070 from aliabs.peaks (2.76, 0.83, 26.88 ppm; 5.73 A): 4 out of 15 assignments used, quality = 0.99: HB3 TYR 119 + HG LEU 42 OK 86 86 100 100 2.0-6.1 8148/2.1=99, ~8149=83...(21) HB2 ASN 96 + QD1 LEU 95 OK 83 83 100 100 2.9-6.5 3.9/7129=85...(22) HB3 PHE 43 + HG LEU 42 OK 48 83 60 97 4.7-8.2 3.8/6328=79...(11) HB2 PHE 38 + HG LEU 42 OK 42 99 65 65 3.7-9.5 ~8930=16, ~8157=15...(10) HE2 LYS 76 - QD1 LEU 95 poor 20 99 20 - 5.8-12.2 HE2 LYS 114 - HG LEU 42 far 10 99 10 - 6.9-11.7 HB2 ASP 41 - HG LEU 42 far 10 97 10 - 6.5-8.3 HE3 LYS 76 - QD1 LEU 95 lone 5 100 30 15 5.4-12.3 11720/944=11...(3) HG3 MET 113 - QD1 LEU 95 far 5 90 5 - 6.9-14.2 HG3 GLN 111 - QD1 LEU 95 lone 4 83 35 14 4.7-10.5 7362/11417=9...(3) HB3 ASP 40 - HG LEU 42 far 0 95 0 - 8.1-9.6 HE2 LYS 114 - QD1 LEU 95 far 0 100 0 - 8.2-15.8 HG3 MET 113 - HG LEU 42 far 0 88 0 - 9.1-12.9 HB3 ASP 16 - QD1 LEU 95 far 0 81 0 - 9.4-18.8 HG3 GLN 111 - HG LEU 42 far 0 80 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 9071 from aliabs.peaks (2.42, 0.83, 26.88 ppm; 4.34 A): 6 out of 13 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 88 98 90 99 1.8-6.7 10701/2.1=83...(14) HG2 MET 46 + HG LEU 42 OK 88 88 100 99 2.7-5.4 ~10620=43, 10708/2.1=43...(21) HB ILE 91 + QD1 LEU 95 OK 82 97 95 88 1.5-6.2 11493/2.1=19, 3.2/944=17...(25) HG2 MET 59 + QD1 LEU 95 OK 32 87 70 53 1.8-8.7 3.0/9072=18, 3.0/3163=11...(15) HG2 MET 68 + QD1 LEU 95 OK 32 92 35 100 4.5-7.0 9076/2.1=51, ~10115=40...(39) HG3 MET 59 + QD1 LEU 95 OK 27 92 55 54 2.5-9.7 3.0/9072=18, 3.0/3163=11...(16) HG3 GLN 25 - QD1 LEU 95 far 5 92 5 - 4.1-11.9 HB3 PRO 118 - HG LEU 42 far 0 99 0 - 5.9-11.1 HG2 MET 11 - QD1 LEU 95 far 0 73 0 - 6.8-18.4 HG2 GLN 47 - HG LEU 42 far 0 96 0 - 7.1-11.9 HG3 GLN 47 - HG LEU 42 far 0 96 0 - 8.3-12.2 HG3 GLN 25 - HG LEU 42 far 0 90 0 - 8.4-17.9 QE MET 46 - QD1 LEU 95 far 0 99 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 9072 from aliabs.peaks (1.93, 0.83, 26.88 ppm; 3.78 A): 1 out of 19 assignments used, quality = 0.56: HB3 LEU 69 + QD1 LEU 95 OK 56 71 80 99 1.7-6.9 3.0/9066=53, 1.8/9073=35...(38) HG3 PRO 12 - QD1 LEU 95 poor 20 99 20 - 4.1-18.4 HB2 MET 59 - QD1 LEU 95 poor 17 87 45 43 2.0-9.9 1.8/3163=11...(16) QE MET 68 - QD1 LEU 95 far 9 92 10 - 4.7-7.1 HG13 ILE 83 - QD1 LEU 95 far 5 100 5 - 5.0-12.1 HG2 PRO 12 - QD1 LEU 95 far 4 87 5 - 5.3-17.4 HB3 PRO 98 - QD1 LEU 95 far 4 81 5 - 5.0-9.7 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 6.7-10.0 HB ILE 101 - QD1 LEU 95 far 0 68 0 - 6.7-9.6 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 6.8-13.5 HB3 GLU 122 - HG LEU 42 far 0 76 0 - 6.9-11.0 HB2 PRO 118 - HG LEU 42 far 0 99 0 - 7.2-10.9 HB2 LYS 61 - QD1 LEU 95 far 0 65 0 - 7.6-15.2 HB2 LYS 86 - QD1 LEU 95 far 0 99 0 - 7.8-12.7 HB3 LEU 132 - QD1 LEU 95 far 0 99 0 - 8.9-16.0 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 9.1-12.3 QE MET 68 - HG LEU 42 far 0 90 0 - 9.2-13.9 HB ILE 136 - QD1 LEU 95 far 0 100 0 - 9.7-16.3 HB3 LEU 132 - HG LEU 42 far 0 97 0 - 10.0-13.4 Violated in 14 structures by 0.97 A. Peak 9073 from aliabs.peaks (1.39, 0.83, 26.88 ppm; 4.02 A): 3 out of 16 assignments used, quality = 0.98: HG LEU 116 + HG LEU 42 OK 85 95 90 100 2.9-6.3 2.1/10297=59, ~9391=54...(21) HB2 LEU 69 + QD1 LEU 95 OK 83 98 85 100 1.9-6.4 1.8/9072=63, 3.0/9066=60...(34) HB3 LEU 39 + HG LEU 42 OK 26 88 30 97 5.2-8.2 ~10950=36, ~11439=35...(19) HB VAL 82 - QD1 LEU 95 poor 20 100 20 - 4.6-10.5 HG3 LYS 93 - QD1 LEU 95 far 4 78 5 - 4.8-8.2 HB2 ARG 109 - QD1 LEU 95 far 0 100 0 - 6.2-12.2 HG LEU 116 - QD1 LEU 95 far 0 97 0 - 7.2-10.5 HG2 ARG 49 - HG LEU 42 far 0 99 0 - 7.3-9.4 HB3 ARG 49 - HG LEU 42 far 0 61 0 - 7.4-11.2 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 7.7-13.2 HB2 ARG 35 - QD1 LEU 95 far 0 95 0 - 7.9-14.4 HB3 LEU 39 - QD1 LEU 95 far 0 90 0 - 8.6-12.9 HG LEU 132 - QD1 LEU 95 far 0 92 0 - 8.6-15.4 HG LEU 132 - HG LEU 42 far 0 90 0 - 8.9-13.0 HB2 ARG 35 - HG LEU 42 far 0 93 0 - 9.3-12.9 HG2 LYS 86 - QD1 LEU 95 far 0 100 0 - 9.6-14.6 Violated in 3 structures by 0.04 A. Peak 9074 from aliabs.peaks (1.16, 0.83, 26.88 ppm; 3.00 A): 3 out of 11 assignments used, quality = 0.99: QG2 THR 92 + QD1 LEU 95 OK 97 100 100 97 2.0-4.1 3006/9067=39...(46) QD1 LEU 69 + QD1 LEU 95 OK 62 81 85 90 1.5-6.5 3.2/9072=26, 4.1/9066=24...(27) HG LEU 64 + QD1 LEU 95 OK 37 98 65 58 1.5-8.0 2.1/941=17, 11018/2.1=9...(20) HB2 LEU 72 - QD1 LEU 95 poor 19 76 25 - 3.6-7.0 QB ALA 105 - QD1 LEU 95 far 0 68 0 - 4.8-8.0 HG2 LYS 76 - QD1 LEU 95 far 0 99 0 - 5.9-11.1 QD1 LEU 69 - HG LEU 42 far 0 78 0 - 6.4-11.0 HG12 ILE 56 - QD1 LEU 95 far 0 63 0 - 7.0-11.4 HG12 ILE 56 - HG LEU 42 far 0 61 0 - 7.2-14.3 QG2 THR 18 - QD1 LEU 95 far 0 71 0 - 7.8-19.3 HG LEU 64 - HG LEU 42 far 0 96 0 - 9.6-14.8 Violated in 1 structures by 0.02 A. Peak 9075 from aliabs.peaks (3.69, 0.80, 22.82 ppm; 4.01 A): 6 out of 19 assignments used, quality = 0.99: HA ILE 83 + QD1 LEU 79 OK 84 91 95 98 4.3-6.1 2.9/9937=42...(21) HA THR 92 + QD2 LEU 95 OK 76 76 100 100 1.5-4.7 9067/2.1=74, 9061/3.9=40...(32) HA ILE 91 + QD2 LEU 95 OK 42 71 75 80 2.0-7.0 3.6/9012=17, 4.9/8732=12...(25) HB THR 74 + QG2 THR 74 OK 36 36 100 100 2.1-2.1 2.1=100 HA ILE 91 + QD2 LEU 72 OK 34 34 100 100 1.6-5.1 4.2/8542=29...(44) HA THR 92 + QD2 LEU 72 OK 21 37 70 81 3.5-7.4 2.9/9012=19, 3.6/9035=16...(19) HA ILE 136 - QD1 LEU 79 far 4 78 5 - 5.4-7.4 HB THR 74 - QD2 LEU 72 far 0 31 0 - 5.7-9.5 HB THR 74 - QD1 LEU 79 far 0 61 0 - 5.8-8.2 HA ILE 91 - QG2 THR 74 far 0 40 0 - 6.6-9.7 HA ILE 91 - QD1 LEU 79 far 0 67 0 - 6.8-10.4 HA THR 92 - QD1 LEU 79 far 0 72 0 - 7.6-11.4 HB THR 74 - QD2 LEU 95 far 0 65 0 - 7.6-13.0 HA THR 107 - QD1 LEU 79 far 0 69 0 - 7.8-10.7 HA THR 107 - QD2 LEU 95 far 0 73 0 - 8.1-12.4 HA ILE 83 - QD2 LEU 95 far 0 95 0 - 8.2-13.6 HA ILE 83 - QG2 THR 74 far 0 58 0 - 9.1-11.4 HA THR 92 - QG2 THR 74 far 0 43 0 - 9.7-12.8 HA ILE 83 - QD2 LEU 72 far 0 50 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 9078 from aliabs.peaks (0.86, 3.12, 36.78 ppm; 6.42 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 97 + HB3 ASN 96 OK 96 96 100 100 1.8-6.3 5.0/3187=88...(14) QD1 LEU 64 + HB3 ASN 96 OK 79 100 90 88 1.6-9.7 10138/3181=37...(15) QG2 ILE 101 - HB3 ASN 96 poor 15 60 25 - 3.9-11.6 QG2 ILE 56 - HB3 ASN 96 lone 1 65 50 3 4.5-11.4 Violated in 0 structures by 0.00 A. Peak 9082 from aliabs.peaks (1.65, 4.38, 53.63 ppm; 6.80 A): 4 out of 17 assignments used, quality = 1.00: HB2 LEU 95 + HA ASN 96 OK 95 95 100 100 3.9-6.3 4.6/7130=100...(35) HD3 LYS 93 + HA ASN 96 OK 89 96 95 98 5.0-8.3 4.9/9085=92, ~11356=67...(6) HB3 LEU 64 + HA ASN 96 OK 41 73 65 86 1.7-10.9 ~10138=27, ~9078=24...(16) HB2 MET 68 + HA ASN 96 OK 31 85 70 53 2.9-10.1 7116/10113=21...(6) HD2 LYS 24 - HA ASP 30 poor 14 36 40 - 3.0-14.7 HB2 MET 68 - HA ASP 30 poor 13 43 30 - 5.9-13.4 HB2 PRO 57 - HA ASN 96 far 10 100 10 - 5.2-14.8 HB3 LEU 26 - HA ASN 96 far 10 99 10 - 6.7-15.6 HB3 LEU 26 - HA ASP 30 far 6 57 10 - 8.1-10.7 HG3 LYS 34 - HA ASP 30 far 5 36 15 - 7.5-12.2 HB VAL 71 - HA ASP 30 far 5 51 10 - 7.2-15.7 HB VAL 71 - HA ASN 96 far 5 95 5 - 7.8-13.8 HD3 LYS 93 - HA ASP 30 far 3 52 5 - 6.9-17.8 HB2 LEU 95 - HA ASP 30 far 3 51 5 - 7.7-16.5 HD2 LYS 24 - HA ASN 96 lone 1 73 45 4 3.5-19.0 ~11356=1 HG2 ARG 89 - HA ASN 96 far 0 95 0 - 9.1-13.8 HB2 LYS 114 - HA ASN 96 far 0 100 0 - 9.3-22.5 Violated in 0 structures by 0.00 A. Peak 9083 from aliabs.peaks (0.79, 4.38, 53.63 ppm; 5.61 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 95 + HA ASN 96 OK 100 100 100 100 2.4-6.6 9938/3.0=86...(23) QD2 LEU 72 + HA ASN 96 OK 43 100 65 67 5.8-9.5 7119/10113=30...(10) QD1 LEU 72 - HA ASN 96 poor 15 73 20 - 6.2-10.0 QD1 LEU 108 - HA ASN 96 poor 8 60 35 40 3.9-9.8 11419/7150=21...(6) QD2 LEU 72 - HA ASP 30 far 6 58 10 - 5.3-13.4 QD2 LEU 95 - HA ASP 30 far 6 58 10 - 6.9-13.5 QD1 LEU 72 - HA ASP 30 far 2 36 5 - 6.1-13.6 QG2 VAL 73 - HA ASN 96 far 0 81 0 - 7.3-12.4 QD1 LEU 79 - HA ASN 96 far 0 100 0 - 9.0-16.5 QG2 THR 74 - HA ASN 96 far 0 99 0 - 10.0-16.2 Violated in 6 structures by 0.04 A. Peak 9084 from aliabs.peaks (0.88, 4.38, 53.63 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 97 + HA ASN 96 OK 85 85 100 100 2.6-6.2 4.8/7150=98...(24) QD1 LEU 64 + HA ASN 96 OK 85 99 95 90 2.1-9.4 9078/3182=33...(13) QD2 LEU 97 + HA ASN 96 OK 71 71 100 100 2.9-6.3 5.0/7150=97, ~10133=74...(17) QD1 ILE 101 + HA ASN 96 OK 31 87 50 71 5.0-9.4 10171/7150=62...(4) QG2 ILE 101 - HA ASN 96 far 14 90 15 - 4.8-10.8 QG2 ILE 56 - HA ASN 96 lone 4 93 40 10 4.7-12.1 11010/9082=5, 6627/6628=3 QD1 LEU 97 - HA ASP 30 far 0 43 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 9085 from aliabs.peaks (4.24, 4.38, 53.63 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.83: HA LYS 93 + HA ASN 96 OK 68 89 80 96 3.0-6.4 11040=64, 10090/7130=55...(12) HB THR 92 + HA ASN 96 OK 47 97 55 89 3.6-7.2 9099/7150=53...(13) HB THR 99 - HA ASN 96 poor 19 63 30 - 4.4-10.8 HA ILE 101 - HA ASN 96 far 0 65 0 - 8.0-13.2 HA LYS 93 - HA ASP 30 far 0 46 0 - 9.2-16.9 Violated in 10 structures by 0.35 A. Peak 9106 from aliabs.peaks (4.25, 1.26, 41.43 ppm; 4.93 A): 3 out of 5 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.1-4.8 9109/1.8=73...(46) HA LYS 93 + HB3 LEU 97 OK 33 68 50 96 4.6-8.3 4.8/10946=44...(17) HA LEU 95 + HB3 LEU 97 OK 27 68 40 99 4.9-9.6 3.6/9088=58, ~10140=36...(22) HB THR 99 - HB3 LEU 97 poor 19 85 25 92 3.3-8.6 ~9155=32, 10162/10105=31...(14) HB THR 102 - HB3 LEU 97 far 0 90 0 - 8.5-13.6 Violated in 0 structures by 0.00 A. Peak 9108 from aliabs.peaks (3.42, 1.26, 41.43 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 1.8-5.1 4.8=100 HB3 TYR 112 - HB3 LEU 97 far 0 93 0 - 7.1-14.5 Violated in 0 structures by 0.00 A. Peak 9109 from aliabs.peaks (4.24, 1.60, 41.43 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.98: HB THR 92 + HB2 LEU 97 OK 97 97 100 100 2.6-5.1 2.1/10128=74...(42) HA LYS 93 + HB2 LEU 97 OK 33 89 40 94 4.6-9.1 10090/10128=41...(16) HB THR 99 - HB2 LEU 97 poor 16 63 25 - 4.6-9.2 HA ILE 101 - HB2 LEU 97 far 10 65 15 - 4.9-10.7 HA THR 102 - HB2 LEU 97 far 4 71 5 - 4.9-12.8 HB THR 102 - HB2 LEU 97 far 0 99 0 - 6.9-13.4 Violated in 2 structures by 0.02 A. Peak 9110 from aliabs.peaks (3.89, 1.60, 41.43 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.1-4.8 4.8=100 HA LEU 72 - HB2 LEU 79 far 4 41 10 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 9111 from aliabs.peaks (3.42, 1.60, 41.43 ppm; 5.32 A): 3 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 0.9-4.9 4.8=100 HA THR 74 + HB2 LEU 79 OK 56 66 100 86 3.6-6.1 8727/3.1=23...(25) HB3 TYR 112 + HB2 LEU 79 OK 29 64 45 100 5.7-9.8 ~8717=57, ~8719=56...(18) HB3 TYR 112 - HB2 LEU 97 far 5 93 5 - 6.1-14.2 Violated in 0 structures by 0.00 A. Peak 9112 from aliabs.peaks (6.85, 0.85, 22.49 ppm; 4.68 A): 0 out of 6 assignments used, quality = 0.00: HZ2 TRP 88 - QD1 LEU 64 far 6 61 10 - 5.6-9.5 HZ PHE 23 - QD2 LEU 97 far 0 78 0 - 6.3-19.9 QD PHE 67 - QD1 LEU 64 far 0 61 0 - 6.9-9.2 HZ PHE 23 - QD1 LEU 64 far 0 46 0 - 7.2-18.1 HZ2 TRP 88 - QD2 LEU 97 far 0 96 0 - 8.5-12.6 QD PHE 67 - QD2 LEU 97 far 0 96 0 - 9.8-13.3 Violated in 20 structures by 1.71 A. Peak 9113 from aliabs.peaks (4.25, 0.89, 26.03 ppm; 3.53 A): 4 out of 5 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 97 OK 100 100 100 100 1.4-3.6 2.1/9130=58, 3.0/9116=54...(52) HB THR 99 + QD1 LEU 97 OK 53 89 70 85 4.0-8.3 2.1/9155=38...(16) HA LYS 93 + QD1 LEU 97 OK 40 63 75 84 1.8-5.9 4.8/9116=31...(16) HA LEU 95 + QD1 LEU 97 OK 29 73 45 89 4.0-7.9 3.0/9103=27...(19) HB THR 102 - QD1 LEU 97 far 0 87 0 - 7.4-13.0 Violated in 1 structures by 0.00 A. Peak 9115 from aliabs.peaks (3.89, 0.89, 26.03 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + QD1 LEU 97 OK 100 100 100 100 2.8-5.2 9123/2.1=94, 4.6=89...(38) HA MET 68 - QD1 LEU 97 far 0 57 0 - 6.7-11.6 HA LEU 72 - QD1 LEU 97 far 0 73 0 - 7.9-12.3 Violated in 8 structures by 0.23 A. Peak 9116 from aliabs.peaks (3.66, 0.89, 26.03 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 1.3-4.6 3006/9130=47...(49) HD3 PRO 12 - QD1 LEU 97 far 11 73 15 - 4.1-15.7 HA2 GLY 94 - QD1 LEU 97 far 0 96 0 - 5.2-8.3 HA ILE 83 - QD1 LEU 97 far 0 97 0 - 9.0-12.4 Violated in 3 structures by 0.11 A. Peak 9117 from aliabs.peaks (3.43, 0.89, 26.03 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 98 + QD1 LEU 97 OK 98 98 100 100 2.7-5.0 4.6=86, 1.8/9115=76...(41) HB3 TYR 112 - QD1 LEU 97 far 4 76 5 - 5.5-12.0 Violated in 10 structures by 0.21 A. Peak 9122 from aliabs.peaks (4.22, 0.85, 22.49 ppm; 4.76 A): 2 out of 12 assignments used, quality = 0.95: HA LYS 93 + QD2 LEU 97 OK 87 99 90 98 2.2-6.4 9085/11427=55, ~10132=30...(21) HA ILE 101 + QD2 LEU 97 OK 62 100 65 95 3.5-8.7 9851/11586=64...(23) HA THR 102 - QD2 LEU 97 far 10 100 10 - 4.2-11.3 HA TRP 88 - QD1 LEU 64 poor 7 34 20 - 5.0-10.0 HA TRP 88 - QD2 LEU 97 far 6 60 10 - 5.8-8.9 HB THR 102 - QD2 LEU 97 far 4 89 5 - 6.2-11.8 HA LYS 93 - QD1 LEU 64 far 3 65 5 - 6.0-8.5 HA PHE 67 - QD1 LEU 64 far 0 60 0 - 6.8-9.5 HA ILE 101 - QD1 LEU 64 far 0 67 0 - 7.6-11.9 HA PHE 43 - QD1 LEU 64 far 0 53 0 - 9.2-13.0 HA THR 102 - QD1 LEU 64 far 0 68 0 - 9.6-13.6 HB THR 102 - QD1 LEU 64 far 0 54 0 - 9.6-14.2 Violated in 5 structures by 0.09 A. Peak 9123 from aliabs.peaks (3.90, 0.85, 22.49 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 1.8-4.4 1.8/9125=55, 9137=51...(35) HD3 PRO 98 + QD1 LEU 64 OK 27 67 45 88 4.1-8.5 ~9131=28, 1.8/9133=24...(15) HA TYR 112 - QD1 LEU 64 poor 12 34 35 - 4.1-6.6 HA TYR 112 - QD2 LEU 97 far 0 60 0 - 7.8-13.9 Violated in 3 structures by 0.03 A. Peak 9124 from aliabs.peaks (3.66, 0.85, 22.49 ppm; 4.60 A): 2 out of 8 assignments used, quality = 1.00: HA THR 92 + QD2 LEU 97 OK 99 99 100 100 3.0-5.8 9116/2.1=94...(49) HA THR 92 + QD1 LEU 64 OK 60 66 95 96 2.6-6.4 9017=35, 9116/3228=29...(24) HA2 GLY 94 - QD1 LEU 64 far 7 66 10 - 4.7-9.2 HA2 GLY 94 - QD2 LEU 97 far 5 99 5 - 5.8-9.6 HD3 PRO 12 - QD2 LEU 97 lone 2 87 30 6 4.1-14.6 8312/11586=4, 10945/3.1=1 HD3 PRO 12 - QD1 LEU 64 far 0 53 0 - 6.4-16.7 HA ILE 83 - QD1 LEU 64 far 0 56 0 - 8.0-12.6 HA ILE 83 - QD2 LEU 97 far 0 90 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 9125 from aliabs.peaks (3.42, 0.85, 22.49 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 1.6-4.6 1.8/9123=84, 9133=65...(38) HD2 PRO 98 + QD1 LEU 64 OK 31 67 50 93 3.2-7.9 9131/3.2=47, 9133=29...(16) HB3 TYR 112 - QD1 LEU 64 poor 16 64 50 49 3.2-6.7 8370/2.1=11, ~4713=10...(7) HB3 TYR 112 - QD2 LEU 97 far 0 98 0 - 7.1-13.5 Violated in 2 structures by 0.05 A. Peak 9126 from aliabs.peaks (3.10, 0.85, 22.49 ppm; 5.08 A): 4 out of 14 assignments used, quality = 0.98: HB3 ASN 96 + QD2 LEU 97 OK 87 89 100 98 1.8-6.3 3.0/11427=71...(14) HA ALA 105 + QD2 LEU 97 OK 70 100 75 94 4.8-7.9 ~9220=71, ~10134=31...(12) HA ALA 105 + QD1 LEU 64 OK 24 67 90 40 5.1-9.7 9011/9027=16...(8) HB3 ASN 96 + QD1 LEU 64 OK 20 54 50 74 1.6-9.7 7152/7159=26...(14) HB3 TRP 88 - QD2 LEU 97 lone 5 65 50 14 4.5-8.6 9011/9027=8, 9198/9195=3 HB3 TRP 88 - QD1 LEU 64 lone 3 37 60 12 4.8-11.2 9011/9027=5, 1281/3218=4 HB3 HIS 10 - QD2 LEU 97 far 0 90 0 - 7.1-19.6 HD2 ARG 109 - QD1 LEU 64 far 0 60 0 - 7.6-12.2 HB3 PHE 106 - QD2 LEU 97 far 0 76 0 - 7.7-12.4 HB3 PHE 106 - QD1 LEU 64 far 0 44 0 - 7.8-12.4 HD2 ARG 145 - QD1 LEU 64 far 0 56 0 - 7.9-21.0 HD3 ARG 145 - QD2 LEU 97 far 0 89 0 - 8.2-25.0 HD3 ARG 145 - QD1 LEU 64 far 0 54 0 - 8.3-21.7 HD2 ARG 145 - QD2 LEU 97 far 0 90 0 - 8.7-24.5 Violated in 0 structures by 0.00 A. Peak 9127 from aliabs.peaks (2.37, 0.85, 22.49 ppm; 4.48 A): 3 out of 8 assignments used, quality = 0.92: HB2 PRO 98 + QD2 LEU 97 OK 77 81 95 100 3.5-6.1 3.0/9123=84, 8304=69...(48) HG2 MET 59 + QD2 LEU 97 OK 54 57 95 99 1.6-6.8 ~9129=44, 8328/11586=43...(33) HG2 MET 59 + QD1 LEU 64 OK 30 32 95 99 1.6-6.7 ~10409=38, ~8374=30...(34) HG2 GLN 25 - QD1 LEU 64 far 7 67 10 - 4.5-11.0 HG3 MET 11 - QD2 LEU 97 lone 0 100 25 1 1.9-15.9 HB2 PRO 98 - QD1 LEU 64 far 0 48 0 - 6.2-10.6 HG2 GLN 25 - QD2 LEU 97 far 0 100 0 - 7.2-12.5 HG3 MET 11 - QD1 LEU 64 far 0 67 0 - 8.3-16.8 Violated in 0 structures by 0.00 A. Peak 9128 from aliabs.peaks (2.38, 0.89, 26.03 ppm; 4.12 A): 3 out of 6 assignments used, quality = 0.98: HG2 MET 59 + QD1 LEU 97 OK 88 93 95 99 1.9-6.4 3.4/9129=65...(42) HG3 MET 59 + QD1 LEU 97 OK 75 89 85 99 2.9-6.4 3.4/9129=65...(42) HB ILE 91 + QD1 LEU 97 OK 28 78 60 60 3.8-7.9 4.7/10136=31...(10) HG3 MET 11 - QD1 LEU 97 far 10 97 10 - 3.6-16.5 HG2 GLN 25 - QD1 LEU 97 far 5 96 5 - 4.8-12.7 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 6.1-13.0 Violated in 3 structures by 0.09 A. Peak 9129 from aliabs.peaks (1.99, 0.89, 26.03 ppm; 3.51 A): 1 out of 9 assignments used, quality = 0.60: QE MET 59 + QD1 LEU 97 OK 60 85 75 94 1.8-6.4 10083/9130=37...(32) QE MET 11 - QD1 LEU 97 far 5 99 5 - 4.0-12.3 HB3 MET 11 - QD1 LEU 97 far 0 68 0 - 5.3-15.0 HB3 GLU 90 - QD1 LEU 97 far 0 92 0 - 5.7-10.7 HB2 GLN 111 - QD1 LEU 97 far 0 100 0 - 5.7-10.9 HB2 GLU 90 - QD1 LEU 97 far 0 63 0 - 6.0-10.4 HB VAL 63 - QD1 LEU 97 far 0 92 0 - 6.6-12.3 QE MET 113 - QD1 LEU 97 far 0 92 0 - 7.9-14.2 HB ILE 56 - QD1 LEU 97 far 0 100 0 - 8.2-13.2 Violated in 14 structures by 0.84 A. Peak 9130 from aliabs.peaks (1.16, 0.89, 26.03 ppm; 2.91 A): 2 out of 8 assignments used, quality = 0.96: QG2 THR 92 + QD1 LEU 97 OK 95 100 95 100 1.5-4.5 9027=39, 3006/9116=38...(57) HG LEU 64 + QD1 LEU 97 OK 31 97 35 92 3.0-9.4 2.1/3228=23, 3.0/3225=15...(48) QD1 LEU 69 - QD1 LEU 97 poor 8 85 30 31 2.7-8.5 2997/9116=7, 9893/3227=5...(12) QB ALA 105 - QD1 LEU 97 far 0 63 0 - 4.7-7.6 HB2 LEU 72 - QD1 LEU 97 far 0 81 0 - 5.7-10.0 QG2 THR 18 - QD1 LEU 97 far 0 76 0 - 7.5-17.1 HG2 LYS 76 - QD1 LEU 97 far 0 100 0 - 8.6-13.2 HG12 ILE 56 - QD1 LEU 97 far 0 68 0 - 8.8-14.4 Violated in 4 structures by 0.13 A. Peak 9131 from aliabs.peaks (1.64, 3.42, 50.11 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.57: HB3 LEU 64 + HD2 PRO 98 OK 57 98 65 89 3.7-6.7 9134/1.8=27...(14) HD2 LYS 24 - HD2 PRO 98 far 15 98 15 - 3.8-17.6 HD3 LYS 93 - HD2 PRO 98 far 7 65 10 - 3.6-13.0 HB2 PRO 57 - HD2 PRO 98 far 0 83 0 - 6.1-11.0 HB2 LEU 95 - HD2 PRO 98 far 0 63 0 - 6.3-11.4 HG2 ARG 89 - HD2 PRO 98 far 0 63 0 - 8.1-13.1 Violated in 18 structures by 1.09 A. Peak 9132 from aliabs.peaks (1.24, 3.42, 50.11 ppm; 4.21 A): 2 out of 9 assignments used, quality = 0.97: HG12 ILE 101 + HD2 PRO 98 OK 82 97 85 100 2.9-6.2 2.1/9175=89, ~9173=59...(40) HB3 LEU 97 + HD2 PRO 98 OK 81 81 100 100 1.8-5.1 3.0/3231=72, 9108=72...(44) QG2 THR 107 - HD2 PRO 98 poor 17 65 60 43 3.9-8.5 3364/9175=19...(7) QG2 THR 99 - HD2 PRO 98 far 11 71 15 - 4.5-7.1 HG2 LYS 61 - HD2 PRO 98 lone 1 96 25 4 4.3-10.7 1684/3.0=1, ~10143=1 HG3 LYS 61 - HD2 PRO 98 far 0 85 0 - 5.8-11.3 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 6.4-9.7 HG12 ILE 58 - HD2 PRO 98 far 0 100 0 - 8.8-11.1 HG13 ILE 58 - HD2 PRO 98 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 9133 from aliabs.peaks (0.86, 3.42, 50.11 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 97 + HD2 PRO 98 OK 97 97 100 100 1.6-4.6 9123/1.8=67, 9125=63...(35) QD1 LEU 64 + HD2 PRO 98 OK 44 99 50 88 3.2-7.9 3.2/9131=37, 9125=24...(17) QG2 ILE 56 - HD2 PRO 98 far 0 63 0 - 6.5-8.7 Violated in 8 structures by 0.16 A. Peak 9134 from aliabs.peaks (1.62, 3.89, 50.11 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 97 + HD3 PRO 98 OK 90 90 100 100 1.1-4.8 3.1/9123=78, 1.8/9107=77...(47) HB3 LEU 64 + HD3 PRO 98 OK 81 99 85 96 4.3-6.8 9131/1.8=66...(14) HD2 LYS 24 - HD3 PRO 98 far 15 99 15 - 2.9-17.6 HD3 LYS 61 - HD3 PRO 98 far 10 68 15 - 4.4-9.8 HD2 LYS 61 - HD3 PRO 98 far 4 71 5 - 5.3-9.1 HG LEU 108 - HD3 PRO 98 far 0 93 0 - 6.6-9.6 Violated in 1 structures by 0.00 A. Peak 9135 from aliabs.peaks (1.49, 3.89, 50.11 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 1.9-5.0 10137/1.8=100...(40) HG3 PRO 57 - HD3 PRO 98 lone 6 65 65 13 6.1-9.3 11017/9123=7, 1538/9134=4 HB3 LEU 29 - HD3 PRO 98 far 0 98 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 9136 from aliabs.peaks (1.25, 3.89, 50.11 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.99: HB3 LEU 97 + HD3 PRO 98 OK 97 97 100 100 1.3-5.0 9107=95, 9108/1.8=81...(44) HG12 ILE 101 + HD3 PRO 98 OK 55 78 70 100 1.9-6.2 2.1/9173=90, ~9175=67...(38) QG2 THR 99 - HD3 PRO 98 poor 19 93 20 - 4.5-7.3 HG2 LYS 61 - HD3 PRO 98 far 10 100 10 - 5.3-10.2 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 6.5-9.7 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.8-10.1 HG13 ILE 58 - HD3 PRO 98 far 0 99 0 - 8.1-10.6 HG12 ILE 58 - HD3 PRO 98 far 0 95 0 - 8.4-10.7 Violated in 3 structures by 0.02 A. Peak 9137 from aliabs.peaks (0.88, 3.89, 50.11 ppm; 3.32 A): 5 out of 6 assignments used, quality = 1.00: QD1 ILE 101 + HD3 PRO 98 OK 90 90 100 100 2.6-4.3 9173=72, 9175/1.8=61...(51) QD2 LEU 97 + HD3 PRO 98 OK 65 65 100 100 1.8-4.4 9123=52, 2.1/9115=40...(32) QD1 LEU 97 + HD3 PRO 98 OK 62 89 70 100 2.8-5.2 2.1/9123=67, 4.6=38...(34) QG2 ILE 101 + HD3 PRO 98 OK 61 93 65 100 3.1-6.1 3.1/9173=46, ~9175=27...(51) QD1 LEU 64 + HD3 PRO 98 OK 24 97 30 81 4.1-8.5 ~9131=23, 9133/1.8=18...(16) QG2 ILE 56 - HD3 PRO 98 far 0 96 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 9138 from aliabs.peaks (1.51, 3.42, 50.11 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.81: HG13 ILE 101 + HD2 PRO 98 OK 81 81 100 100 2.0-5.9 2.1/9175=97, ~9173=78...(39) HG3 PRO 57 - HD2 PRO 98 far 15 99 15 - 6.4-10.2 HG2 LYS 93 - HD2 PRO 98 far 3 65 5 - 6.4-13.2 HB2 LEU 29 - HD2 PRO 98 far 0 81 0 - 8.5-16.3 HB3 LEU 29 - HD2 PRO 98 far 0 57 0 - 8.9-14.7 Violated in 2 structures by 0.08 A. Peak 9139 from aliabs.peaks (1.27, 4.55, 62.62 ppm; 4.43 A): 3 out of 7 assignments used, quality = 1.00: QG2 THR 99 + HA PRO 98 OK 100 100 100 100 3.1-4.7 9156=100, 3300/3257=82...(14) HB3 LEU 97 + HA PRO 98 OK 44 99 45 99 4.5-6.1 9108/3.6=61, 9107/3.6=57...(23) QB ALA 104 + HA PRO 98 OK 40 71 75 75 3.7-6.2 3293/9158=17...(17) HG2 LYS 61 - HA PRO 98 far 0 92 0 - 6.2-12.2 HG3 LYS 61 - HA PRO 98 far 0 99 0 - 6.9-11.7 QG2 THR 102 - HA PRO 98 far 0 100 0 - 7.4-10.4 HG13 ILE 58 - HA PRO 98 far 0 76 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 9140 from aliabs.peaks (0.88, 4.55, 62.62 ppm; 4.90 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 97 + HA PRO 98 OK 97 97 100 100 3.4-6.2 9117/3.6=64, 9115/3.6=64...(27) QD1 ILE 101 + HA PRO 98 OK 88 97 90 100 3.2-6.5 9155/9156=89...(43) QG2 ILE 101 + HA PRO 98 OK 74 99 75 100 2.6-7.0 ~9141=42, ~10182=41...(35) QD1 LEU 64 - HA PRO 98 far 5 90 5 - 6.3-8.7 QG2 ILE 56 - HA PRO 98 far 0 99 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 9141 from aliabs.peaks (1.49, 2.35, 32.00 ppm; 6.26 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HB2 PRO 98 OK 100 100 100 100 1.4-4.9 10136=100, 9171/3.0=92...(42) HG3 PRO 57 - HB2 PRO 98 far 0 65 0 - 7.8-12.6 Violated in 0 structures by 0.00 A. Peak 9142 from aliabs.peaks (0.87, 2.04, 27.30 ppm; 3.45 A): 7 out of 12 assignments used, quality = 1.00: QD1 ILE 101 + HG2 PRO 98 OK 81 81 100 100 1.6-4.5 9175/2.3=48, 9173/2.3=44...(61) QG2 ILE 101 + HG2 PRO 98 OK 76 85 90 100 1.9-5.4 10535=36, 3.1/9180=28...(62) QD2 LEU 97 + HG2 PRO 98 OK 74 78 95 100 2.5-5.9 9123/2.3=47, 9133/2.3=43...(39) QD1 ILE 101 + HG3 PRO 98 OK 64 64 100 100 1.7-4.8 9175/2.3=48, 9173/2.3=44...(60) QG2 ILE 101 + HG3 PRO 98 OK 58 68 85 100 2.0-5.5 10535=35, 10535/1.8=27...(62) QD2 LEU 97 + HG3 PRO 98 OK 52 62 85 100 2.3-6.1 9123/2.3=47, 9133/2.3=43...(38) QD1 LEU 97 + HG2 PRO 98 OK 23 78 30 100 3.2-6.7 ~9123=36, 9117/2.3=30...(41) QD1 LEU 97 - HG3 PRO 98 poor 15 62 25 - 3.1-6.8 QD1 LEU 64 - HG2 PRO 98 far 15 100 15 - 4.6-10.1 QD1 LEU 64 - HG3 PRO 98 far 9 86 10 - 4.0-9.8 QG2 ILE 56 - HG3 PRO 98 far 0 71 0 - 6.7-10.4 QG2 ILE 56 - HG2 PRO 98 far 0 89 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 9143 from aliabs.peaks (1.25, 2.04, 27.30 ppm; 4.25 A): 6 out of 16 assignments used, quality = 0.99: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 1.1-4.4 ~9175=55, ~9173=53...(50) HB3 LEU 97 + HG2 PRO 98 OK 73 97 75 100 3.2-6.7 9108/2.3=71, 9107/2.3=66...(53) HG12 ILE 101 + HG3 PRO 98 OK 62 62 100 100 2.0-4.6 ~9175=55, ~9173=53...(49) HB3 LEU 97 + HG3 PRO 98 OK 53 82 65 100 3.6-7.1 9108/2.3=71, 9107/2.3=66...(52) QG2 THR 99 + HG2 PRO 98 OK 31 93 35 94 3.0-7.2 9156/3.8=54, 9151/2.3=51...(13) QG2 THR 99 + HG3 PRO 98 OK 25 76 35 93 4.2-7.5 9156/3.8=54, 9151/2.3=51...(13) HG3 LYS 61 - HG2 PRO 98 far 10 99 10 - 5.2-10.9 QG2 THR 102 - HG2 PRO 98 poor 10 92 30 35 4.8-8.4 9191/10535=13...(4) QG2 THR 102 - HG3 PRO 98 poor 9 75 40 29 5.3-9.3 9191/10535=12...(4) HG2 LYS 61 - HG3 PRO 98 far 9 87 10 - 4.1-9.1 HG2 LYS 61 - HG2 PRO 98 lone 4 100 30 12 3.8-10.4 8334/8324=9, 1684/2.3=1 HG3 LYS 61 - HG3 PRO 98 far 0 83 0 - 5.8-10.0 HG12 ILE 58 - HG3 PRO 98 far 0 78 0 - 8.3-11.7 HG13 ILE 58 - HG3 PRO 98 far 0 84 0 - 8.4-11.6 HG12 ILE 58 - HG2 PRO 98 far 0 95 0 - 9.0-12.0 HG13 ILE 58 - HG2 PRO 98 far 0 99 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 9144 from aliabs.peaks (1.32, 2.04, 27.30 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.99: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 1.6-4.5 9145/2.3=71, 9146/2.3=56...(22) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.6-4.3 9145/2.3=71, 9146/2.3=56...(25) QB ALA 104 + HG2 PRO 98 OK 33 60 70 79 1.6-6.2 9146/2.3=28, 9145/2.3=27...(10) QB ALA 104 + HG3 PRO 98 OK 26 46 75 75 3.0-6.9 9146/2.3=28, 9145/2.3=27...(9) HG3 LYS 24 - HG3 PRO 98 far 7 70 10 - 5.3-19.7 HG3 LYS 24 - HG2 PRO 98 far 4 87 5 - 5.4-19.2 Violated in 0 structures by 0.00 A. Peak 9145 from aliabs.peaks (1.31, 3.42, 50.11 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.86: QB ALA 60 + HD2 PRO 98 OK 68 68 100 100 1.7-4.1 10177/9175=74...(18) QB ALA 104 + HD2 PRO 98 OK 57 87 70 94 1.9-6.3 10129/9175=48...(13) HG3 LYS 24 - HD2 PRO 98 far 15 99 15 - 3.8-17.6 Violated in 0 structures by 0.00 A. Peak 9146 from aliabs.peaks (1.31, 3.89, 50.11 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.92: QB ALA 104 + HD3 PRO 98 OK 76 87 95 93 3.3-6.3 10129/9173=52...(11) QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 1.6-3.8 9145/1.8=83...(17) HG3 LYS 24 - HD3 PRO 98 lone 1 99 25 3 4.4-17.6 11373/3246=2 Violated in 0 structures by 0.00 A. Peak 9147 from aliabs.peaks (4.76, 2.35, 32.00 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9148 from aliabs.peaks (0.90, 4.11, 62.82 ppm; 4.49 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 97 + HA THR 99 OK 84 99 90 95 2.4-6.9 9155/3301=49...(20) QG2 ILE 101 + HA THR 99 OK 81 97 90 93 4.9-6.8 4.0/10152=49, ~9155=34...(18) QD1 ILE 101 + HA THR 99 OK 60 98 65 94 2.0-7.4 9155/3301=56...(17) HB2 LEU 64 - HA THR 99 far 0 90 0 - 8.0-11.9 HB2 LEU 108 - HA THR 99 far 0 68 0 - 8.4-12.5 QD2 LEU 29 - HA THR 99 far 0 81 0 - 8.5-17.1 QG1 VAL 63 - HA THR 99 far 0 60 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 9151 from aliabs.peaks (2.35, 1.27, 21.65 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 98 + QG2 THR 99 OK 100 100 100 100 2.7-5.7 2.3/9156=96...(17) HG3 MET 11 - QG2 THR 99 poor 17 68 25 - 3.5-18.7 Violated in 10 structures by 0.26 A. Peak 9152 from aliabs.peaks (1.90, 1.27, 21.65 ppm; 3.80 A): 2 out of 11 assignments used, quality = 0.55: HB3 LYS 93 + QG2 THR 99 OK 35 95 50 73 2.8-8.2 3.4/9154=25, 3.4/9154=21...(8) HB3 ARG 89 + QG2 THR 99 OK 31 100 40 77 3.6-10.0 2.8/9154=36, 3.0/8949=28...(6) HB2 ARG 89 - QG2 THR 99 far 6 60 10 - 5.0-11.2 HB ILE 101 - QG2 THR 99 far 0 100 0 - 5.5-8.0 HB2 MET 59 - QG2 THR 99 far 0 99 0 - 5.7-9.3 HG3 PRO 12 - QG2 THR 99 far 0 85 0 - 5.7-17.3 HB2 GLN 62 - QG2 THR 99 far 0 99 0 - 6.7-11.4 HB3 LYS 24 - QG2 THR 99 far 0 99 0 - 6.9-18.6 QE MET 68 - QG2 THR 99 far 0 97 0 - 7.1-12.5 HB2 LYS 86 - QG2 THR 99 far 0 87 0 - 8.0-15.0 HB3 LEU 69 - QG2 THR 99 far 0 100 0 - 9.9-15.3 Violated in 16 structures by 0.83 A. Peak 9153 from aliabs.peaks (2.00, 1.27, 21.65 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: QE MET 11 - QG2 THR 99 far 10 98 10 - 2.9-13.4 HB3 GLU 90 - QG2 THR 99 far 5 100 5 - 4.1-11.0 QE MET 59 - QG2 THR 99 far 5 100 5 - 4.1-9.5 HB2 GLU 90 - QG2 THR 99 far 5 95 5 - 5.1-11.5 Violated in 19 structures by 2.02 A. Peak 9154 from aliabs.peaks (1.67, 1.27, 21.65 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.23: HG2 ARG 89 + QG2 THR 99 OK 23 100 35 65 3.8-11.2 2.8/9152=24...(7) HD3 LYS 93 - QG2 THR 99 poor 18 99 30 61 2.5-10.2 3.0/10116=25...(5) HG LEU 97 - QG2 THR 99 far 9 95 10 - 3.8-7.9 HB2 LEU 95 - QG2 THR 99 far 0 100 0 - 8.6-10.8 HB2 PRO 57 - QG2 THR 99 far 0 95 0 - 9.5-14.3 HB2 MET 68 - QG2 THR 99 far 0 100 0 - 10.0-13.3 Violated in 20 structures by 2.62 A. Peak 9155 from aliabs.peaks (0.88, 1.27, 21.65 ppm; 2.93 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 101 - QG2 THR 99 poor 11 95 25 48 3.5-7.6 9172/9156=10...(11) QD1 LEU 97 - QG2 THR 99 far 9 93 10 - 3.4-7.4 QG2 ILE 101 - QG2 THR 99 far 0 97 0 - 4.5-7.1 QD1 LEU 64 - QG2 THR 99 far 0 95 0 - 7.2-9.9 QG2 ILE 56 - QG2 THR 99 far 0 98 0 - 9.9-11.9 Violated in 20 structures by 1.37 A. Peak 9156 from aliabs.peaks (4.55, 1.27, 21.65 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.99: HA PRO 98 + QG2 THR 99 OK 99 100 100 99 3.1-4.7 3257/3300=66...(14) HA LEU 97 - QG2 THR 99 far 9 95 10 - 4.5-7.5 HA MET 59 - QG2 THR 99 far 0 87 0 - 6.2-10.2 HA ASP 13 - QG2 THR 99 far 0 78 0 - 6.7-16.0 HA GLU 28 - QG2 THR 99 far 0 100 0 - 9.3-18.0 Violated in 14 structures by 0.32 A. Peak 9158 from aliabs.peaks (4.53, 4.11, 62.82 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 98 + HA THR 99 OK 92 92 100 100 4.3-5.4 9156/3301=74...(19) HA LEU 97 - HA THR 99 far 6 60 10 - 5.5-7.2 Violated in 20 structures by 0.41 A. Peak 9159 from aliabs.peaks (4.56, 4.27, 68.69 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 98 + HB THR 99 OK 96 96 100 100 4.3-5.7 3.6/3295=99, 9156/2.1=97...(19) HA LEU 97 + HB THR 99 OK 90 100 95 95 5.1-8.4 9033/10162=71...(11) HA HIS 10 - HB THR 99 far 4 71 5 - 7.1-24.9 HA MET 59 - HB THR 99 far 0 99 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 9161 from aliabs.peaks (1.25, 4.30, 57.98 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.88: QG2 THR 99 + HA SER 100 OK 88 95 100 94 2.8-4.2 10118/3308=58...(8) HG12 ILE 101 - HA SER 100 far 4 76 5 - 5.1-7.1 QG2 THR 102 - HA SER 100 far 0 93 0 - 5.6-7.6 HB3 LEU 97 - HA SER 100 far 0 98 0 - 7.1-11.5 HG2 LYS 61 - HA SER 100 far 0 100 0 - 7.9-15.1 HG3 LYS 61 - HA SER 100 far 0 99 0 - 8.9-15.6 Violated in 7 structures by 0.08 A. Peak 9162 from aliabs.peaks (0.89, 4.30, 57.98 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.89: QG2 ILE 101 + HA SER 100 OK 84 100 85 98 4.7-6.1 3336/7184=70, ~9166=43...(23) QD1 ILE 101 + HA SER 100 OK 35 100 35 99 4.0-7.0 3360/7184=69...(26) QD1 LEU 97 - HA SER 100 poor 20 100 20 - 5.2-9.4 QD1 LEU 64 - HA SER 100 far 0 73 0 - 8.8-13.5 Violated in 14 structures by 0.35 A. Peak 9164 from aliabs.peaks (1.25, 3.83, 62.85 ppm; 5.20 A): 2 out of 6 assignments used, quality = 0.97: QG2 THR 99 + HB2 SER 100 OK 95 95 100 100 2.4-4.4 9161/3307=95...(8) HG12 ILE 101 + HB2 SER 100 OK 45 76 60 98 4.9-8.0 3344/4.5=47, 2.1/9165=44...(18) HG2 LYS 61 - HB2 SER 100 far 5 100 5 - 5.9-14.5 HG3 LYS 61 - HB2 SER 100 far 5 99 5 - 6.7-15.5 QG2 THR 102 - HB2 SER 100 far 0 93 0 - 7.0-8.5 HB3 LEU 97 - HB2 SER 100 far 0 98 0 - 7.6-12.3 Violated in 0 structures by 0.00 A. Peak 9168 from aliabs.peaks (3.84, 1.90, 37.21 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.3-5.5 2.1/9199=76, 9169/2.1=63...(26) HB2 SER 100 + HB ILE 101 OK 57 96 60 99 5.1-7.4 4.5/7188=73, 4.1/9166=49...(18) Violated in 2 structures by 0.01 A. Peak 9169 from aliabs.peaks (3.84, 0.89, 17.24 ppm; 3.26 A): 4 out of 14 assignments used, quality = 0.96: HA ALA 104 + QG2 ILE 101 OK 70 100 70 99 1.8-5.1 2.1/10181=58, 10199=30...(30) HA GLN 133 + QG2 ILE 136 OK 69 69 100 100 3.5-4.1 9617=63, 4602/2.1=52...(24) HA LEU 66 + QG2 ILE 56 OK 38 99 50 77 4.0-7.4 1907/9864=31...(12) HB2 SER 100 + QG2 ILE 101 OK 26 95 35 80 3.4-7.1 4.5/3336=28, 3.0/9162=22...(18) HA THR 110 - QG2 ILE 136 poor 19 36 100 53 2.3-4.1 9337/9332=17...(10) HD2 PRO 118 - QG2 ILE 136 far 0 64 0 - 4.9-10.1 HA LYS 36 - QG2 ILE 56 far 0 91 0 - 5.4-12.4 HA ALA 104 - QG2 ILE 56 far 0 100 0 - 7.8-10.2 HA MET 68 - QG2 ILE 56 far 0 91 0 - 7.9-12.0 HA3 GLY 50 - QG2 ILE 136 far 0 45 0 - 8.0-13.6 HA THR 110 - QG2 ILE 56 far 0 62 0 - 9.0-11.1 HA THR 110 - QG2 ILE 101 far 0 63 0 - 9.7-13.6 HA ALA 104 - QG2 ILE 136 far 0 69 0 - 9.9-12.9 HB2 SER 127 - QG2 ILE 136 far 0 69 0 - 9.9-12.0 Violated in 4 structures by 0.02 A. Peak 9171 from aliabs.peaks (3.89, 1.49, 27.13 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 98 + HG13 ILE 101 OK 99 99 100 100 1.9-5.0 9173/2.1=99, 9135=88...(40) Violated in 0 structures by 0.00 A. Peak 9172 from aliabs.peaks (4.55, 0.89, 13.44 ppm; 3.67 A): 3 out of 5 assignments used, quality = 0.97: HA MET 59 + QD1 ILE 101 OK 76 92 85 97 1.6-5.6 3.7/9181=26, 3.0/3362=25...(38) HA PRO 98 + QD1 ILE 101 OK 75 100 75 100 3.2-6.5 9156/9155=54...(40) HA LEU 97 + QD1 ILE 101 OK 53 97 55 99 3.7-5.9 3.8/9175=51...(32) HA ASP 13 - QD1 ILE 101 far 0 71 0 - 6.2-12.4 HA GLU 28 - QD1 ILE 101 far 0 100 0 - 9.2-17.0 Violated in 4 structures by 0.03 A. Peak 9173 from aliabs.peaks (3.88, 0.89, 13.44 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.95: HD3 PRO 98 + QD1 ILE 101 OK 95 95 100 100 2.6-4.3 1.8/9175=83, 2.3/9180=48...(52) Violated in 8 structures by 0.15 A. Peak 9175 from aliabs.peaks (3.43, 0.89, 13.44 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 2.4-4.3 1.8/9173=76...(53) HB3 TYR 112 - QD1 ILE 101 far 0 78 0 - 8.7-11.1 Violated in 9 structures by 0.13 A. Peak 9179 from aliabs.peaks (4.00, 0.89, 13.44 ppm; 4.23 A): 3 out of 5 assignments used, quality = 0.82: HB THR 107 + QD1 ILE 101 OK 53 65 90 90 2.8-6.6 9203/10129=34...(24) HB2 SER 103 + QD1 ILE 101 OK 43 97 65 68 3.5-7.3 4.1/10541=21...(15) HB3 SER 100 + QD1 ILE 101 OK 33 97 35 98 4.3-8.0 10159/9155=62...(20) HA VAL 63 - QD1 ILE 101 far 4 81 5 - 5.7-9.8 HA LEU 69 - QD1 ILE 101 far 0 99 0 - 7.9-11.0 Violated in 2 structures by 0.01 A. Peak 9180 from aliabs.peaks (2.03, 0.89, 13.44 ppm; 3.11 A): 3 out of 7 assignments used, quality = 0.98: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 1.6-4.5 2.3/9175=56, 2.3/9173=50...(62) QE MET 59 + QD1 ILE 101 OK 74 85 95 92 1.6-4.9 9200/10129=22, 10407=22...(31) HG3 PRO 98 + QD1 ILE 101 OK 54 57 95 100 1.7-4.8 2.3/9175=56, 2.3/9173=50...(60) HB3 GLU 90 - QD1 ILE 101 far 0 76 0 - 7.1-14.6 HB2 GLU 90 - QD1 ILE 101 far 0 97 0 - 7.2-13.9 HB VAL 63 - QD1 ILE 101 far 0 76 0 - 7.5-11.7 QE MET 113 - QD1 ILE 101 far 0 76 0 - 9.2-13.4 Violated in 1 structures by 0.01 A. Peak 9181 from aliabs.peaks (2.38, 0.89, 13.44 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.96: HG2 MET 59 + QD1 ILE 101 OK 85 87 100 98 1.6-4.7 8328/10177=28...(49) HG3 MET 59 + QD1 ILE 101 OK 75 81 95 98 1.9-5.7 3.0/3362=26, 3.4/9180=21...(47) HG3 MET 11 - QD1 ILE 101 far 15 99 15 - 4.3-16.9 HB ILE 91 - QD1 ILE 101 far 0 68 0 - 5.8-10.4 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 9.5-15.3 HG3 GLN 25 - QD1 ILE 101 far 0 81 0 - 9.7-16.7 Violated in 5 structures by 0.06 A. Peak 9183 from aliabs.peaks (2.05, 1.23, 27.13 ppm; 4.53 A): 2 out of 8 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 1.1-4.4 ~9175=62, ~9173=59...(49) HG3 PRO 98 + HG12 ILE 101 OK 99 99 100 100 2.0-4.6 ~9175=62, ~9173=59...(49) HB3 GLU 37 - HD3 LYS 123 poor 16 65 25 - 4.8-18.1 HB3 GLN 62 - HG12 ILE 101 far 10 96 10 - 5.6-12.9 HB3 LYS 34 - HD3 LYS 123 far 8 80 10 - 5.3-21.6 HB2 GLU 37 - HD3 LYS 123 far 3 70 5 - 5.6-18.4 HA ARG 35 - HD3 LYS 123 far 0 74 0 - 8.0-18.3 HB2 PRO 33 - HD3 LYS 123 far 0 92 0 - 9.2-26.0 Violated in 0 structures by 0.00 A. Peak 9185 from aliabs.peaks (3.12, 0.89, 17.24 ppm; 5.24 A): 2 out of 17 assignments used, quality = 0.82: HD2 ARG 109 + QG2 ILE 136 OK 69 69 100 100 1.9-6.1 ~9668=65, ~9668=55...(29) HA ALA 105 + QG2 ILE 101 OK 42 97 45 96 5.7-8.9 9198/10181=48...(15) HB3 PHE 106 - QG2 ILE 101 poor 19 99 35 56 6.0-9.8 4.7/9220=20...(7) HB3 PHE 106 - QG2 ILE 136 poor 16 66 25 - 5.0-10.0 HB3 ASN 96 - QG2 ILE 101 far 15 100 15 - 3.9-11.6 HA VAL 80 - QG2 ILE 136 far 8 55 15 - 6.3-8.4 HD2 ARG 145 - QG2 ILE 101 far 5 100 5 - 6.5-24.2 HB3 ASN 96 - QG2 ILE 56 lone 1 100 30 2 4.5-11.4 HD2 ARG 145 - QG2 ILE 136 lone 0 69 35 2 2.7-14.0 HD3 ARG 145 - QG2 ILE 136 lone 0 69 30 2 3.2-14.3 HA ALA 105 - QG2 ILE 136 far 0 64 0 - 7.2-12.1 HD2 ARG 145 - QG2 ILE 56 far 0 100 0 - 7.3-23.4 HD3 ARG 145 - QG2 ILE 101 far 0 100 0 - 7.5-24.8 HA LEU 79 - QG2 ILE 136 far 0 42 0 - 7.9-10.7 HD3 ARG 145 - QG2 ILE 56 far 0 100 0 - 8.0-23.9 HD2 ARG 109 - QG2 ILE 101 far 0 100 0 - 8.6-14.1 HA TYR 119 - QG2 ILE 136 far 0 64 0 - 9.7-13.7 Violated in 1 structures by 0.04 A. Peak 9186 from aliabs.peaks (2.37, 0.89, 17.24 ppm; 3.97 A): 4 out of 14 assignments used, quality = 0.90: HG2 MET 59 + QG2 ILE 101 OK 54 73 75 99 2.5-6.5 9181/3.1=32...(47) HB2 PRO 98 + QG2 ILE 101 OK 49 65 75 100 1.4-6.5 2.3/10535=39...(55) HG3 MET 59 + QG2 ILE 101 OK 45 65 70 99 2.0-7.0 3.7/10140=28...(47) HG2 GLN 25 + QG2 ILE 56 OK 21 100 40 53 3.0-8.8 3.5/11200=21, ~11199=16...(7) HG3 GLN 25 - QG2 ILE 56 poor 13 65 40 50 2.4-10.0 3.5/11200=21, ~11199=16...(5) HG3 MET 59 - QG2 ILE 56 poor 10 65 50 32 3.7-7.8 3.0/11009=11...(10) HG2 MET 59 - QG2 ILE 56 poor 7 73 30 34 4.6-8.4 3.0/11009=11...(10) HG3 MET 11 - QG2 ILE 101 lone 0 100 25 1 4.2-18.9 HB2 PRO 98 - QG2 ILE 56 far 0 65 0 - 7.9-11.6 HG2 MET 46 - QG2 ILE 136 far 0 40 0 - 8.0-13.3 HG2 MET 46 - QG2 ILE 56 far 0 67 0 - 8.3-11.9 HG3 MET 11 - QG2 ILE 56 far 0 100 0 - 9.7-16.6 HB2 GLN 47 - QG2 ILE 136 far 0 57 0 - 9.8-15.6 HG3 GLU 37 - QG2 ILE 56 far 0 98 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 9187 from aliabs.peaks (2.41, 4.21, 60.96 ppm; 6.12 A): 10 out of 14 assignments used, quality = 1.00: HG2 MET 46 + HA PHE 45 OK 92 93 100 99 5.1-7.1 ~8172=69, 1066/3.6=62...(14) HG3 GLN 47 + HA PHE 45 OK 91 92 100 99 4.3-7.2 4.9/6431=74...(18) HG2 GLN 47 + HA PHE 45 OK 91 92 100 99 4.2-6.7 4.9/6431=74...(19) QE MET 46 + HA PHE 45 OK 90 95 95 100 5.7-7.7 1082/3.6=86, 1083/4.8=65...(13) QE MET 46 + HA PHE 43 OK 71 71 100 100 1.7-5.2 10486=63, 10683/4.8=59...(20) HG2 MET 46 + HA PHE 43 OK 69 69 100 100 1.7-3.1 3.3/10486=58, 3.0/971=51...(25) HG3 MET 59 + HA ILE 101 OK 48 97 50 100 5.2-10.8 9181/3361=41...(33) HG2 MET 59 + HA ILE 101 OK 46 93 50 100 5.3-10.1 9181/3361=47...(33) HG2 GLN 47 + HA PHE 43 OK 31 68 75 61 4.7-8.8 9794/4.8=30, 4.9/6394=29...(6) HG3 GLN 47 + HA PHE 43 OK 25 68 65 56 5.1-8.6 4.9/6394=29, 9817/4.8=27...(5) HG2 MET 11 - HA ILE 101 poor 19 63 30 - 3.1-21.3 HB3 PRO 118 - HA PHE 45 far 10 99 10 - 7.0-13.9 HB3 PRO 118 - HA PHE 43 far 0 76 0 - 9.9-13.7 HG3 GLN 25 - HA PHE 43 far 0 70 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 9189 from aliabs.peaks (0.89, 4.21, 63.05 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 101 + HA THR 102 OK 100 100 100 100 3.5-5.8 3343/3.0=65, 9190/3.0=53...(29) QD1 ILE 101 + HA THR 102 OK 100 100 100 100 4.6-6.5 10172/3.0=48...(22) QD1 LEU 97 - HA THR 102 poor 20 100 20 - 5.8-12.6 QD1 LEU 64 - HA THR 102 far 0 73 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 9190 from aliabs.peaks (0.88, 4.23, 69.08 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 101 + HB THR 102 OK 97 97 100 100 4.0-6.0 3343/3.9=66, 9189/3.0=52...(24) QD1 ILE 101 + HB THR 102 OK 96 96 100 100 4.2-7.3 10172/3.9=51...(20) QD1 LEU 97 - HB THR 102 poor 5 95 25 23 7.4-13.0 10134/3.9=11...(4) QD1 LEU 64 - HB THR 102 far 0 93 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 9191 from aliabs.peaks (0.88, 1.27, 22.25 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + QG2 THR 102 OK 97 97 100 100 1.9-4.7 3343/4.0=66, 9190/2.1=64...(21) QD1 ILE 101 + QG2 THR 102 OK 96 96 100 100 2.2-5.9 ~9190=52, 10172/4.0=50...(22) QG2 ILE 56 - QG2 THR 102 far 15 99 15 - 7.6-12.6 QD1 LEU 97 - QG2 THR 102 poor 11 95 45 26 4.7-10.0 10134/4.0=11...(5) QD1 LEU 64 - QG2 THR 102 lone 2 93 60 3 6.6-10.6 QG2 ILE 136 - QG2 THR 102 far 0 96 0 - 9.0-13.3 QG2 ILE 83 - QG2 THR 102 far 0 89 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 9194 from aliabs.peaks (1.15, 3.85, 54.97 ppm; 4.59 A): 3 out of 8 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 99 99 100 100 3.1-4.5 9197/2.1=95, 10084=82...(23) QB ALA 105 + HA ALA 104 OK 87 87 100 100 5.0-5.0 9222/2.1=78, 7229/3.6=76...(21) QD1 LEU 69 + HA MET 68 OK 21 33 65 95 4.7-7.1 2036/3.6=31...(26) QD1 LEU 69 - HA ALA 104 far 3 60 5 - 6.1-9.9 HG LEU 64 - HA ALA 104 far 0 100 0 - 7.0-9.3 HG LEU 64 - HA MET 68 far 0 67 0 - 7.6-11.0 QG2 THR 92 - HA MET 68 far 0 65 0 - 7.6-10.4 HG2 LYS 76 - HA MET 68 far 0 56 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 9195 from aliabs.peaks (0.88, 1.29, 18.45 ppm; 2.59 A): 4 out of 8 assignments used, quality = 0.99: QG2 ILE 101 + QB ALA 104 OK 82 90 95 95 1.7-4.1 10181=47, 2.1/9199=31...(24) QD1 ILE 101 + QB ALA 104 OK 78 87 95 94 1.5-4.2 2.1/10198=36, 10129=31...(30) QD1 LEU 97 + QB ALA 104 OK 60 85 85 83 1.5-5.2 9220/9222=23...(27) QD2 LEU 97 + QB ALA 104 OK 46 71 95 68 1.6-4.7 9027/9197=17...(26) QD1 LEU 64 - QB ALA 104 far 15 99 15 - 3.7-7.7 QG2 ILE 56 - QB ALA 104 far 0 93 0 - 7.5-9.1 QG2 ILE 83 - QB ALA 104 far 0 97 0 - 8.4-10.7 QG2 ILE 136 - QB ALA 104 far 0 87 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 9196 from aliabs.peaks (0.75, 1.29, 18.45 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 108 + QB ALA 104 OK 84 87 100 97 1.9-4.3 10231=63, 2.1/9201=27...(20) QD2 LEU 108 + QB ALA 104 OK 81 96 90 94 1.9-4.9 2.1/10231=55...(22) QG2 VAL 73 - QB ALA 104 far 0 68 0 - 6.9-8.2 QD1 LEU 72 - QB ALA 104 far 0 76 0 - 7.7-10.6 QD1 LEU 87 - QB ALA 104 far 0 81 0 - 8.1-10.0 QD1 ILE 136 - QB ALA 104 far 0 60 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 9197 from aliabs.peaks (1.15, 1.29, 18.45 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 92 + QB ALA 104 OK 98 99 100 99 1.6-2.9 10088=71, 10084/2.1=29...(28) QB ALA 105 + QB ALA 104 OK 77 85 100 91 3.3-3.8 9222=49, 2.9/7227=40...(13) QD1 LEU 69 - QB ALA 104 far 0 63 0 - 5.3-8.4 HG LEU 64 - QB ALA 104 far 0 100 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 9198 from aliabs.peaks (3.10, 1.29, 18.45 ppm; 4.35 A): 2 out of 8 assignments used, quality = 1.00: HA ALA 105 + QB ALA 104 OK 99 99 100 100 3.6-3.8 2.1/9222=94, 2.9/7227=87...(19) HB3 TRP 88 + QB ALA 104 OK 50 71 100 70 4.0-5.6 8927/9222=37...(6) HB3 ASN 96 - QB ALA 104 far 13 85 15 - 2.2-10.2 HD3 ARG 145 - QB ALA 104 far 0 85 0 - 5.9-22.8 HB3 PHE 106 - QB ALA 104 far 0 71 0 - 6.7-7.2 HB3 HIS 10 - QB ALA 104 far 0 93 0 - 7.0-22.2 HD2 ARG 145 - QB ALA 104 far 0 87 0 - 7.1-22.0 HD2 ARG 109 - QB ALA 104 far 0 92 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 9199 from aliabs.peaks (1.91, 1.29, 18.45 ppm; 3.27 A): 2 out of 13 assignments used, quality = 0.92: HB ILE 101 + QB ALA 104 OK 88 99 90 99 1.8-5.5 10176=61, 2.1/10181=51...(26) HB2 MET 59 + QB ALA 104 OK 33 100 45 74 3.2-7.9 1607/9200=36...(15) HB3 ARG 89 - QB ALA 104 far 5 96 5 - 4.7-6.8 HB2 ARG 89 - QB ALA 104 far 0 81 0 - 5.0-7.6 HB3 LYS 93 - QB ALA 104 far 0 81 0 - 5.6-9.0 HB3 LYS 24 - QB ALA 104 far 0 93 0 - 5.6-16.6 HG3 PRO 12 - QB ALA 104 far 0 97 0 - 5.7-15.8 HB2 GLN 62 - QB ALA 104 far 0 92 0 - 5.7-11.0 HB2 LYS 86 - QB ALA 104 far 0 97 0 - 5.8-8.5 HB3 LEU 69 - QB ALA 104 far 0 99 0 - 6.7-9.9 HB3 GLN 111 - QB ALA 104 far 0 93 0 - 7.7-9.7 HG13 ILE 83 - QB ALA 104 far 0 89 0 - 8.6-10.8 QE MET 68 - QB ALA 104 far 0 100 0 - 8.9-10.9 Violated in 7 structures by 0.29 A. Peak 9200 from aliabs.peaks (1.99, 1.29, 18.45 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.82: QE MET 59 + QB ALA 104 OK 82 90 95 96 1.6-5.2 10566=46, 10402/2.1=45...(19) QE MET 11 - QB ALA 104 far 5 100 5 - 4.3-13.7 HB2 GLN 111 - QB ALA 104 far 0 100 0 - 7.1-9.2 HB2 GLU 90 - QB ALA 104 far 0 71 0 - 7.6-9.6 HB3 MET 11 - QB ALA 104 far 0 60 0 - 7.8-17.6 HB3 GLU 90 - QB ALA 104 far 0 96 0 - 7.9-10.2 QE MET 113 - QB ALA 104 far 0 96 0 - 8.6-12.2 HB VAL 63 - QB ALA 104 far 0 96 0 - 9.0-12.2 Violated in 6 structures by 0.32 A. Peak 9201 from aliabs.peaks (1.62, 1.29, 18.45 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 108 + QB ALA 104 OK 96 98 100 98 3.6-5.0 2.1/10231=76...(19) HB2 LEU 97 + QB ALA 104 OK 89 97 95 97 1.4-6.7 10128/9197=46...(31) HB3 LEU 64 - QB ALA 104 far 14 96 15 - 4.1-7.0 HD2 LYS 24 - QB ALA 104 far 0 96 0 - 6.6-18.6 HD2 LYS 61 - QB ALA 104 far 0 83 0 - 7.7-11.9 HD3 LYS 61 - QB ALA 104 far 0 81 0 - 8.2-12.1 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 8.7-10.6 Violated in 9 structures by 0.13 A. Peak 9202 from aliabs.peaks (2.38, 1.29, 18.45 ppm; 5.83 A): 3 out of 5 assignments used, quality = 0.99: HG2 MET 59 + QB ALA 104 OK 87 87 100 100 1.7-5.8 3.4/9200=99, ~10402=71...(21) HG3 MET 59 + QB ALA 104 OK 81 81 100 100 2.5-7.3 3.4/9200=99, ~10402=71...(20) HB ILE 91 + QB ALA 104 OK 59 68 100 87 5.2-7.1 4.7/10104=61...(8) HG3 MET 11 - QB ALA 104 far 10 99 10 - 6.2-18.8 HG2 GLN 25 - QB ALA 104 far 0 99 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 9203 from aliabs.peaks (4.01, 1.29, 18.45 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.92: HB THR 107 + QB ALA 104 OK 92 93 100 99 3.6-5.0 3453/2.1=63...(17) HB3 SER 100 - QB ALA 104 far 5 100 5 - 4.9-7.4 HB2 SER 103 - QB ALA 104 far 5 100 5 - 5.2-5.8 HA VAL 63 - QB ALA 104 far 0 99 0 - 7.1-10.4 HA LEU 69 - QB ALA 104 far 0 99 0 - 7.8-8.8 Violated in 18 structures by 0.47 A. Peak 9204 from aliabs.peaks (4.23, 1.29, 18.45 ppm; 3.53 A): 3 out of 5 assignments used, quality = 0.97: HB THR 92 + QB ALA 104 OK 88 89 100 100 1.7-4.5 2.1/9197=85...(27) HA ILE 101 + QB ALA 104 OK 68 81 85 99 4.0-5.9 3.0/9199=45...(25) HA THR 102 + QB ALA 104 OK 28 85 45 75 4.1-7.0 9206/2.9=19, 3.0/7204=17...(12) HA LYS 93 - QB ALA 104 far 0 97 0 - 5.6-8.1 HB THR 102 - QB ALA 104 far 0 100 0 - 5.7-7.9 Violated in 7 structures by 0.07 A. Peak 9205 from aliabs.peaks (4.48, 1.29, 18.45 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.86: HA SER 103 + QB ALA 104 OK 86 92 100 94 4.0-4.8 9209/7227=74...(9) Violated in 0 structures by 0.00 A. Peak 9210 from aliabs.peaks (7.50, 1.13, 17.85 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.83: HD1 TRP 88 + QB ALA 105 OK 83 89 100 94 1.6-3.6 8926=45, 2.6/8922=37...(14) Violated in 3 structures by 0.04 A. Peak 9211 from aliabs.peaks (3.30, 1.13, 17.85 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 88 + QB ALA 105 OK 92 95 100 98 1.7-3.2 1.8/8927=51, 3.0/9215=44...(12) HD3 ARG 109 - QB ALA 105 far 11 76 15 - 3.9-8.4 Violated in 0 structures by 0.00 A. Peak 9213 from aliabs.peaks (3.84, 1.13, 17.85 ppm; 5.58 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 104 + QB ALA 105 OK 99 99 100 100 5.0-5.0 2.1/9222=100...(21) HB2 SER 100 - QB ALA 105 far 0 99 0 - 7.9-12.1 HA THR 110 - QB ALA 105 far 0 81 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 9214 from aliabs.peaks (3.96, 1.13, 17.85 ppm; 4.07 A): 3 out of 6 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.6-4.0 3.0/7237=82, 3.0/9228=63...(17) HA LYS 86 + QB ALA 105 OK 45 98 100 46 2.7-4.5 11698/11675=19...(6) HB3 SER 103 + QB ALA 105 OK 23 99 25 93 3.8-7.2 10145/4.7=39...(9) HA3 GLY 143 - QB ALA 105 far 0 100 0 - 8.7-17.4 HA TYR 112 - QB ALA 105 far 0 57 0 - 9.6-11.1 HA ALA 60 - QB ALA 105 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 9215 from aliabs.peaks (4.21, 1.13, 17.85 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.86: HA TRP 88 + QB ALA 105 OK 86 87 100 99 3.9-4.9 3.0/9211=67, 3.0/8927=54...(14) HA THR 102 - QB ALA 105 far 10 97 10 - 5.1-8.7 HA LYS 85 - QB ALA 105 far 0 68 0 - 6.4-8.6 HB THR 102 - QB ALA 105 far 0 63 0 - 7.2-9.9 HA ILE 101 - QB ALA 105 far 0 99 0 - 7.8-9.3 HA LYS 93 - QB ALA 105 far 0 87 0 - 8.4-10.4 HA LEU 64 - QB ALA 105 far 0 68 0 - 9.1-11.0 Violated in 19 structures by 0.47 A. Peak 9219 from aliabs.peaks (0.75, 3.10, 54.99 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HA ALA 105 OK 99 99 100 100 1.2-4.4 2.1/9260=70, 9263=43...(26) QD1 LEU 108 + HA ALA 105 OK 93 93 100 100 1.7-3.2 9260=85, 9221/2.1=50...(25) QG2 VAL 73 - HA ALA 105 far 4 78 5 - 5.3-7.6 QD1 LEU 87 - HA ALA 105 far 0 71 0 - 7.0-9.2 QD1 ILE 136 - HA ALA 105 far 0 71 0 - 7.8-11.8 QD1 LEU 72 - HA ALA 105 far 0 85 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 9220 from aliabs.peaks (0.88, 1.13, 17.85 ppm; 3.81 A): 0 out of 8 assignments used, quality = 0.00: QG2 ILE 101 - QB ALA 105 poor 19 97 20 - 5.1-7.9 QD1 LEU 97 - QB ALA 105 poor 15 93 25 63 4.7-7.6 9195/9222=19...(11) QD1 ILE 101 - QB ALA 105 far 14 95 15 - 5.0-7.8 QG2 ILE 83 - QB ALA 105 far 14 90 15 - 5.0-7.5 QD1 LEU 64 - QB ALA 105 far 0 95 0 - 5.8-9.7 QG2 ILE 136 - QB ALA 105 far 0 95 0 - 6.3-11.0 QG2 VAL 80 - QB ALA 105 far 0 71 0 - 9.7-11.4 QG2 ILE 56 - QB ALA 105 far 0 98 0 - 10.0-11.3 Violated in 20 structures by 0.66 A. Peak 9221 from aliabs.peaks (0.76, 1.13, 17.85 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 108 + QB ALA 105 OK 97 99 100 99 2.9-4.4 9260/2.1=46...(32) QD2 LEU 108 + QB ALA 105 OK 74 100 75 98 2.9-5.3 ~9260=29, 9196/9222=24...(32) QG2 VAL 73 - QB ALA 105 far 0 90 0 - 5.3-7.3 QD1 ILE 136 - QB ALA 105 far 0 85 0 - 6.7-10.5 QD1 LEU 72 - QB ALA 105 far 0 95 0 - 8.1-10.5 Violated in 1 structures by 0.00 A. Peak 9222 from aliabs.peaks (1.28, 1.13, 17.85 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 104 + QB ALA 105 OK 94 95 100 99 3.3-3.8 7227/7229=64, 4.1=58...(17) QG2 THR 99 - QB ALA 105 far 0 93 0 - 5.3-10.3 HB3 LEU 97 - QB ALA 105 far 0 87 0 - 5.5-10.5 QG2 THR 102 - QB ALA 105 far 0 95 0 - 6.1-7.6 HG LEU 79 - QB ALA 105 far 0 65 0 - 9.4-12.0 HG3 LYS 24 - QB ALA 105 far 0 73 0 - 9.9-21.4 Violated in 12 structures by 0.11 A. Peak 9228 from aliabs.peaks (2.96, 1.13, 17.85 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 99 3.9-5.0 7239/7237=74, 4.7=55...(15) HA VAL 82 - QB ALA 105 far 0 60 0 - 6.1-7.6 HE3 LYS 93 - QB ALA 105 far 0 78 0 - 6.7-13.0 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 7.1-11.2 HE2 LYS 93 - QB ALA 105 far 0 96 0 - 7.6-13.7 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 7.8-11.0 Violated in 20 structures by 0.76 A. Peak 9230 from aliabs.peaks (2.09, 7.13, 131.28 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLU 142 - QD PHE 106 lone 1 100 45 2 6.3-13.5 Violated in 18 structures by 2.32 A. Peak 9231 from aliabs.peaks (1.93, 7.13, 131.28 ppm; 6.80 A): 0 out of 11 assignments used, quality = 0.00: HB2 ARG 140 - QD PHE 106 far 10 100 10 - 6.6-14.9 HB2 MET 59 - QD PHE 106 far 8 85 10 - 7.4-13.9 HB2 LYS 86 - QD PHE 106 lone 8 98 80 10 3.6-9.5 3.0/5639=6, 10762/2.5=2 HB ILE 101 - QD PHE 106 lone 8 65 85 14 5.1-8.9 ~9185=12 HG13 ILE 83 - QD PHE 106 lone 7 100 75 9 6.2-10.1 10762/2.5=4...(3) HB2 ARG 89 - QD PHE 106 far 5 100 5 - 8.0-12.6 HB ILE 136 - QD PHE 106 far 5 100 5 - 8.1-13.0 HG3 PRO 12 - QD PHE 106 far 0 99 0 - 8.5-22.7 HB3 PRO 98 - QD PHE 106 far 0 83 0 - 8.9-14.4 HG2 PRO 12 - QD PHE 106 far 0 89 0 - 9.4-22.0 HB3 LEU 69 - QD PHE 106 far 0 68 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 9232 from aliabs.peaks (1.12, 3.95, 60.28 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 105 + HA PHE 106 OK 93 93 100 100 3.6-4.0 7237/3.0=93, 9228/3.0=84...(17) Violated in 0 structures by 0.00 A. Peak 9234 from aliabs.peaks (1.57, 3.95, 60.28 ppm; 5.64 A): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 109 + HA PHE 106 OK 99 99 100 100 2.2-5.7 2.8/3429=79, 2.8/3428=77...(31) HG2 ARG 109 + HA PHE 106 OK 98 98 100 100 1.9-5.6 2.8/3429=79, 2.8/3428=77...(30) HG2 ARG 145 + HA PHE 106 OK 38 100 50 75 2.1-20.1 10520/3.7=15, 11591=11...(30) HG3 ARG 145 + HA PHE 106 OK 37 100 50 74 1.9-20.5 10520/3.7=15...(28) Violated in 0 structures by 0.00 A. Peak 9241 from aliabs.peaks (1.03, 3.71, 66.06 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.95: QG2 THR 110 + HA THR 107 OK 95 96 100 100 3.3-5.0 10240=93, 2.1/3593=78...(9) QD2 LEU 69 - HA THR 107 far 14 96 15 - 5.1-8.2 HG3 LYS 114 - HA THR 107 far 0 78 0 - 6.7-10.5 QD1 LEU 116 - HA THR 107 far 0 68 0 - 8.5-10.9 QD2 LEU 116 - HA THR 107 far 0 100 0 - 9.1-12.8 QG2 VAL 53 - HA THR 107 far 0 100 0 - 9.4-13.0 Violated in 6 structures by 0.08 A. Peak 9242 from aliabs.peaks (0.87, 3.71, 66.06 ppm; 6.67 A): 6 out of 8 assignments used, quality = 1.00: QD1 LEU 64 + HA THR 107 OK 95 100 95 100 4.6-8.8 ~9247=52, 2.1/9841=49...(24) QD1 ILE 101 + HA THR 107 OK 63 73 90 95 5.0-8.7 9179/3.0=31, ~10429=23...(19) QG2 ILE 101 + HA THR 107 OK 57 78 75 97 5.1-8.6 ~9179=36, ~9179=29...(16) QD2 LEU 97 + HA THR 107 OK 47 85 65 85 5.2-11.4 ~9245=17, ~9243=16...(14) QD1 LEU 97 + HA THR 107 OK 33 71 60 77 5.5-11.3 9129/10403=18, ~9248=16...(12) QG2 ILE 56 + HA THR 107 OK 24 83 45 65 7.4-9.7 1846/9841=20, ~9247=16...(11) QG2 ILE 83 - HA THR 107 far 10 100 10 - 7.7-9.4 QG2 ILE 136 - HA THR 107 lone 9 73 70 17 6.0-9.0 10456/3451=8...(3) Violated in 0 structures by 0.00 A. Peak 9243 from aliabs.peaks (0.89, 4.03, 68.28 ppm; 4.52 A): 4 out of 8 assignments used, quality = 1.00: QD1 ILE 101 + HB THR 107 OK 93 100 95 98 2.8-6.6 9179=43, 10129/9203=42...(25) QG2 ILE 101 + HB THR 107 OK 78 100 80 98 2.8-6.6 10181/9203=53...(22) QD1 LEU 64 + HB THR 107 OK 64 73 90 97 3.3-7.7 ~10916=33, ~9247=30...(21) QD1 LEU 97 + HB THR 107 OK 56 100 60 94 3.0-9.0 9130/10085=49...(19) HB2 LEU 64 - HB THR 107 poor 20 65 30 - 4.7-8.0 QG2 ILE 56 - HB THR 107 far 0 100 0 - 7.1-9.2 QG2 ILE 136 - HB THR 107 far 0 100 0 - 8.3-11.1 QG2 ILE 83 - HB THR 107 far 0 65 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 9244 from aliabs.peaks (0.75, 4.03, 68.28 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 108 + HB THR 107 OK 94 99 95 100 2.8-6.1 4.8/7269=47, 9246/2.1=46...(29) QD1 LEU 108 + HB THR 107 OK 89 93 95 100 2.4-6.2 10231/9203=61...(30) QG2 VAL 73 - HB THR 107 far 0 78 0 - 8.1-11.3 QD1 ILE 136 - HB THR 107 far 0 71 0 - 8.5-12.1 Violated in 1 structures by 0.01 A. Peak 9245 from aliabs.peaks (0.89, 1.22, 21.95 ppm; 3.43 A): 5 out of 7 assignments used, quality = 0.97: QD1 ILE 101 + QG2 THR 107 OK 69 99 85 82 2.6-6.2 9179/2.1=25, 3364=22...(23) QD1 LEU 64 + QG2 THR 107 OK 68 85 95 84 1.6-5.3 2.1/10916=34...(24) QG2 ILE 101 + QG2 THR 107 OK 45 100 55 81 2.7-6.5 9169/11044=23, 3340=23...(20) QD1 LEU 97 + QG2 THR 107 OK 30 99 50 60 2.8-8.4 9129/9251=20, 3.2/9252=8...(16) QG2 ILE 56 + QG2 THR 107 OK 28 100 50 55 4.3-6.3 9864/9247=19...(11) QG2 ILE 136 - QG2 THR 107 far 0 99 0 - 6.9-8.9 QG2 ILE 83 - QG2 THR 107 far 0 78 0 - 7.8-9.1 Violated in 1 structures by 0.03 A. Peak 9246 from aliabs.peaks (0.74, 1.22, 21.95 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 108 + QG2 THR 107 OK 91 95 100 96 2.4-4.7 4.8/7270=30, 9244/2.1=26...(26) QD1 LEU 108 + QG2 THR 107 OK 82 85 100 97 1.6-5.1 4.4/7270=34, 9244/2.1=25...(28) QG2 VAL 73 - QG2 THR 107 far 0 65 0 - 6.4-9.1 QD1 LEU 72 - QG2 THR 107 far 0 73 0 - 7.9-11.8 QD1 LEU 87 - QG2 THR 107 far 0 83 0 - 9.3-12.1 Violated in 2 structures by 0.03 A. Peak 9247 from aliabs.peaks (0.61, 1.22, 21.95 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.32: QD1 LEU 66 + QG2 THR 107 OK 32 95 90 38 4.7-6.8 10223/3460=14...(8) QD2 LEU 79 - QG2 THR 107 far 0 78 0 - 7.4-10.2 QD1 LEU 132 - QG2 THR 107 far 0 95 0 - 7.9-9.7 Violated in 20 structures by 0.78 A. Peak 9248 from aliabs.peaks (1.61, 4.03, 68.28 ppm; 5.68 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 108 + HB THR 107 OK 100 100 100 100 4.1-6.5 5.1/7269=68, 2.1/9244=50...(26) HB3 LEU 64 + HB THR 107 OK 74 78 95 99 4.9-7.2 ~9247=39, ~10916=37...(24) HB2 LEU 97 + HB THR 107 OK 68 100 70 97 4.9-10.3 10128/10085=64...(20) HG3 ARG 109 - HB THR 107 poor 9 63 40 36 6.4-8.9 9239/3454=20...(7) HD2 LYS 24 - HB THR 107 far 0 78 0 - 9.5-20.8 HD3 LYS 61 - HB THR 107 far 0 97 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 9249 from aliabs.peaks (2.00, 4.03, 68.28 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.97: QE MET 59 + HB THR 107 OK 94 99 95 100 1.8-6.5 10401=83, 9200/9203=52...(24) HB2 GLN 111 + HB THR 107 OK 51 99 55 94 4.2-7.1 9251/2.1=38, ~9254=28...(19) QE MET 11 - HB THR 107 far 5 99 5 - 3.0-16.3 QE MET 113 - HB THR 107 far 0 100 0 - 8.4-11.2 HB VAL 63 - HB THR 107 far 0 100 0 - 9.3-13.0 Violated in 2 structures by 0.03 A. Peak 9250 from aliabs.peaks (1.98, 3.71, 66.06 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HB2 GLN 111 + HA THR 107 OK 97 97 100 100 3.4-7.0 ~9254=73, ~10165=72...(21) QE MET 59 + HA THR 107 OK 69 73 95 99 3.4-8.7 10401/3.0=55...(24) QE MET 113 + HA THR 107 OK 39 83 55 85 7.1-9.4 9333/9241=74...(5) QE MET 11 - HA THR 107 far 5 97 5 - 4.3-18.6 HB3 MET 11 - HA THR 107 far 4 81 5 - 7.4-23.1 Violated in 0 structures by 0.00 A. Peak 9251 from aliabs.peaks (2.00, 1.22, 21.95 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.99: HB2 GLN 111 + QG2 THR 107 OK 94 99 100 94 1.8-4.4 3.0/9254=42...(20) QE MET 59 + QG2 THR 107 OK 92 99 95 98 1.6-5.2 10401/2.1=57, 10567=42...(28) QE MET 11 - QG2 THR 107 far 5 100 5 - 1.7-13.8 HB VAL 63 - QG2 THR 107 far 0 100 0 - 6.3-9.6 QE MET 113 - QG2 THR 107 far 0 100 0 - 6.4-8.9 HB ILE 56 - QG2 THR 107 far 0 95 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 9252 from aliabs.peaks (1.61, 1.22, 21.95 ppm; 4.18 A): 3 out of 8 assignments used, quality = 0.99: HG LEU 108 + QG2 THR 107 OK 89 100 90 99 2.3-5.9 2.1/9246=43, 2.1/9246=39...(25) HB3 LEU 64 + QG2 THR 107 OK 84 90 100 93 2.9-4.8 3.1/10916=37, 2780=27...(28) HB2 LEU 97 + QG2 THR 107 OK 46 99 65 71 2.8-8.4 10178/9245=16...(21) HD2 LYS 24 - QG2 THR 107 far 0 90 0 - 7.0-15.5 HG3 ARG 144 - QG2 THR 107 far 0 100 0 - 7.3-17.1 HD3 LYS 61 - QG2 THR 107 far 0 89 0 - 7.9-14.0 HD2 LYS 61 - QG2 THR 107 far 0 90 0 - 8.0-13.1 HG2 ARG 144 - QG2 THR 107 far 0 97 0 - 8.6-17.0 Violated in 1 structures by 0.00 A. Peak 9253 from aliabs.peaks (2.39, 1.22, 21.95 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.99: HG2 MET 59 + QG2 THR 107 OK 91 99 95 97 1.9-7.4 3.4/10567=37, ~10401=35...(26) HG3 MET 59 + QG2 THR 107 OK 89 97 95 97 2.0-8.6 3.4/10567=37, ~10401=35...(25) HG3 MET 11 - QG2 THR 107 far 4 89 5 - 4.4-18.2 HB ILE 91 - QG2 THR 107 far 0 90 0 - 6.1-9.9 HG2 GLN 25 - QG2 THR 107 far 0 87 0 - 7.2-13.1 HG3 GLN 25 - QG2 THR 107 far 0 97 0 - 7.7-14.3 Violated in 1 structures by 0.13 A. Peak 9254 from aliabs.peaks (2.79, 1.22, 21.95 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.98: HG3 GLN 111 + QG2 THR 107 OK 98 99 100 99 1.8-5.1 1.8/10165=73...(19) HE2 LYS 114 - QG2 THR 107 far 3 65 5 - 5.5-10.1 HE3 LYS 114 - QG2 THR 107 far 3 60 5 - 5.6-9.7 HB3 ASN 139 - QG2 THR 107 far 0 95 0 - 8.6-11.1 HE3 LYS 76 - QG2 THR 107 far 0 60 0 - 9.8-14.1 Violated in 1 structures by 0.04 A. Peak 9257 from aliabs.peaks (3.99, 0.76, 23.80 ppm; 4.48 A): 2 out of 13 assignments used, quality = 0.83: HA LEU 69 + QG2 VAL 73 OK 63 64 100 99 2.1-4.2 6753/3.9=44, 3.7/8597=36...(23) HA LEU 69 + QD2 LEU 108 OK 53 87 65 94 2.0-6.8 10963/3.2=49...(23) HB3 SER 103 - QD2 LEU 108 far 7 65 10 - 5.8-10.0 HB2 SER 103 - QD2 LEU 108 lone 5 78 35 20 5.4-9.2 7258/9237=5...(6) HA MET 113 - QD2 LEU 108 far 5 99 5 - 5.9-10.1 HA MET 113 - QG2 VAL 73 far 4 77 5 - 5.8-8.4 HA GLU 75 - QG2 VAL 73 far 0 76 0 - 7.2-7.7 HB3 SER 127 - QG2 VAL 73 far 0 79 0 - 7.8-10.6 HA LYS 114 - QD2 LEU 108 far 0 97 0 - 8.8-11.8 HA3 GLY 143 - QD2 LEU 108 far 0 63 0 - 9.4-18.3 HB3 SER 100 - QD2 LEU 108 far 0 78 0 - 9.4-12.1 HA LYS 114 - QG2 VAL 73 far 0 75 0 - 9.6-11.4 HB2 SER 103 - QG2 VAL 73 far 0 56 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 9258 from aliabs.peaks (3.98, 0.76, 26.39 ppm; 4.05 A): 4 out of 11 assignments used, quality = 0.94: HA3 GLY 94 + QD1 LEU 72 OK 72 77 95 99 1.9-5.6 11723/2.1=54...(18) HA PHE 106 + QD1 LEU 108 OK 49 73 80 83 4.6-6.2 3.6/9237=26...(18) HA LEU 69 + QD1 LEU 72 OK 46 57 85 96 4.2-6.0 11723/2.1=31...(31) HA LEU 69 + QD1 LEU 108 OK 26 60 55 80 4.6-6.9 9257/2.1=25...(17) HA GLU 75 - QD1 LEU 72 far 0 98 0 - 5.8-7.4 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 6.0-8.8 HA3 GLY 94 - QD1 LEU 108 far 0 81 0 - 6.6-10.1 HA MET 113 - QD1 LEU 108 far 0 85 0 - 7.2-10.9 HA ALA 60 - QD1 LEU 108 far 0 81 0 - 7.7-11.5 HA LYS 114 - QD1 LEU 108 far 0 81 0 - 9.7-11.8 HB3 SER 127 - QD1 LEU 72 far 0 85 0 - 9.9-15.1 Violated in 2 structures by 0.02 A. Peak 9259 from aliabs.peaks (4.24, 0.76, 26.39 ppm; 4.12 A): 1 out of 9 assignments used, quality = 0.98: HB THR 92 + QD1 LEU 108 OK 98 99 100 100 2.4-5.1 2.1/9028=49...(25) HB THR 99 - QD1 LEU 108 far 7 71 10 - 5.5-9.3 HB THR 92 - QD1 LEU 72 far 5 96 5 - 5.4-9.1 HA LYS 93 - QD1 LEU 72 far 4 79 5 - 4.3-7.8 HA LYS 93 - QD1 LEU 108 far 0 83 0 - 5.8-8.3 HA THR 102 - QD1 LEU 108 far 0 63 0 - 7.1-10.1 HB THR 99 - QD1 LEU 72 far 0 67 0 - 7.7-12.8 HB THR 102 - QD1 LEU 108 far 0 97 0 - 8.0-11.6 HA LYS 85 - QD1 LEU 108 far 0 96 0 - 9.5-12.0 Violated in 4 structures by 0.08 A. Peak 9263 from aliabs.peaks (3.10, 0.76, 23.80 ppm; 4.09 A): 3 out of 18 assignments used, quality = 1.00: HA ALA 105 + QD2 LEU 108 OK 100 100 100 100 1.2-4.4 9260/2.1=72, 9219=48...(25) HB3 TRP 88 + QD2 LEU 108 OK 63 65 100 97 1.7-5.2 4.2/10226=45...(20) HB3 PHE 106 + QD2 LEU 108 OK 24 76 55 57 4.9-9.0 4.7/9221=20, ~11130=12...(9) HD2 ARG 109 - QD2 LEU 108 poor 19 95 40 51 4.6-9.1 5.7/10225=28...(9) HB3 TRP 88 - QG2 VAL 73 poor 19 46 50 82 4.2-7.2 3.0/9266=26...(15) HB3 ASN 96 - QD2 LEU 108 far 13 89 15 - 1.9-11.5 HD2 ARG 145 - QD2 LEU 108 far 9 90 10 - 5.4-22.3 HD3 ARG 145 - QD2 LEU 108 far 9 89 10 - 4.9-23.1 HA2 GLY 78 - QG2 VAL 73 far 6 58 10 - 4.9-7.3 HA ALA 105 - QG2 VAL 73 far 4 79 5 - 5.3-7.6 HD2 ARG 109 - QG2 VAL 73 far 4 72 5 - 5.0-8.6 HB3 ASN 96 - QG2 VAL 73 far 0 65 0 - 5.8-13.2 HD3 ARG 145 - QG2 VAL 73 far 0 65 0 - 8.1-24.0 HA2 GLY 78 - QD2 LEU 108 far 0 81 0 - 8.5-12.3 HB3 ASP 30 - QG2 VAL 73 far 0 42 0 - 8.8-17.9 HB3 PHE 106 - QG2 VAL 73 far 0 54 0 - 9.0-12.4 HD2 ARG 145 - QG2 VAL 73 far 0 67 0 - 9.3-23.4 HA TYR 119 - QG2 VAL 73 far 0 79 0 - 9.6-12.7 Violated in 1 structures by 0.00 A. Peak 9265 from aliabs.peaks (2.40, 0.76, 23.80 ppm; 3.97 A): 4 out of 14 assignments used, quality = 1.00: HB ILE 91 + QD2 LEU 108 OK 98 99 100 99 1.7-5.3 2828/9266=30...(40) HB ILE 91 + QG2 VAL 73 OK 78 78 100 100 2.9-4.5 3.2/8593=58, 2.1/8970=35...(32) HG2 MET 59 + QD2 LEU 108 OK 42 100 45 93 4.2-7.1 3.4/10170=46, ~10408=20...(23) HG3 MET 59 + QD2 LEU 108 OK 23 100 25 92 4.6-7.5 3.4/10170=46, ~10408=20...(21) HG2 MET 59 - QG2 VAL 73 far 0 80 0 - 7.6-10.9 QE MET 46 - QG2 VAL 73 far 0 54 0 - 8.0-10.8 HG3 MET 59 - QG2 VAL 73 far 0 80 0 - 8.0-11.8 HG3 GLN 25 - QD2 LEU 108 far 0 100 0 - 8.2-16.1 HB3 PRO 118 - QG2 VAL 73 far 0 67 0 - 8.3-13.2 HG2 GLN 25 - QD2 LEU 108 far 0 65 0 - 8.4-15.0 HG3 MET 11 - QD2 LEU 108 far 0 68 0 - 8.5-18.4 QE MET 46 - QD2 LEU 108 far 0 76 0 - 8.5-11.3 HG3 GLN 25 - QG2 VAL 73 far 0 80 0 - 9.8-15.3 HG2 GLN 25 - QG2 VAL 73 far 0 46 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 9266 from aliabs.peaks (4.18, 0.76, 23.80 ppm; 4.14 A): 2 out of 11 assignments used, quality = 0.99: HA TRP 88 + QD2 LEU 108 OK 97 99 100 98 2.6-5.0 2822/10226=46...(27) HA TRP 88 + QG2 VAL 73 OK 76 78 100 98 2.6-5.2 8931/11036=44...(22) HA LEU 64 - QD2 LEU 108 poor 20 100 20 - 5.0-8.6 HA GLU 120 - QG2 VAL 73 far 0 67 0 - 5.9-9.2 HA PHE 67 - QG2 VAL 73 far 0 54 0 - 6.3-8.6 HA LYS 76 - QG2 VAL 73 far 0 52 0 - 6.7-7.8 HA PHE 67 - QD2 LEU 108 far 0 76 0 - 7.8-12.1 HA LEU 64 - QG2 VAL 73 far 0 80 0 - 8.0-10.2 HA CYS 121 - QG2 VAL 73 far 0 79 0 - 8.1-11.4 HA3 GLY 125 - QG2 VAL 73 far 0 48 0 - 9.0-12.7 HA LYS 76 - QD2 LEU 108 far 0 73 0 - 9.4-11.9 Violated in 1 structures by 0.01 A. Peak 9267 from aliabs.peaks (6.84, 3.61, 60.23 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + HA ARG 109 OK 100 100 100 100 1.3-3.0 2.5/9268=69, 4702=58...(26) Violated in 0 structures by 0.00 A. Peak 9268 from aliabs.peaks (6.42, 3.61, 60.23 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 88 + HA ARG 109 OK 99 99 100 100 2.1-4.9 2.5/9267=82, 4703=65...(20) Violated in 1 structures by 0.00 A. Peak 9271 from aliabs.peaks (0.77, 3.61, 60.23 ppm; 3.93 A): 4 out of 9 assignments used, quality = 0.97: QG2 VAL 73 + HA ARG 109 OK 61 100 80 76 3.7-6.2 8556/9268=42...(16) QD2 LEU 108 + HA ARG 109 OK 59 93 65 97 2.1-5.9 10225/2.9=44, ~3500=27...(27) QD1 LEU 79 + HA ARG 109 OK 58 68 95 89 2.7-5.5 2.1/8728=42...(18) QD1 ILE 136 + HA ARG 109 OK 50 100 60 83 2.6-6.6 9669/5.2=35, 9668/5.2=33...(14) QD1 LEU 108 - HA ARG 109 far 15 99 15 - 2.4-5.8 QD2 LEU 95 - HA ARG 109 far 0 73 0 - 6.9-12.0 QD2 LEU 72 - HA ARG 109 far 0 87 0 - 8.2-11.7 QG2 THR 74 - HA ARG 109 far 0 65 0 - 8.3-12.4 QD1 LEU 72 - HA ARG 109 far 0 100 0 - 9.7-11.9 Violated in 1 structures by 0.01 A. Peak 9272 from aliabs.peaks (0.65, 3.61, 60.23 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.90: QD2 LEU 79 + HA ARG 109 OK 75 90 85 97 4.3-6.9 8728=58, 2.1/9271=47...(19) QD1 ILE 83 + HA ARG 109 OK 59 60 100 99 2.5-4.2 ~11118=41, ~10660=36...(23) QD2 LEU 64 - HA ARG 109 poor 20 100 20 - 4.8-8.0 QD1 LEU 126 - HA ARG 109 far 0 100 0 - 7.1-11.7 HB3 LEU 116 - HA ARG 109 far 0 83 0 - 7.6-11.8 QD1 ILE 56 - HA ARG 109 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 9273 from aliabs.peaks (0.67, 1.39, 29.64 ppm; 5.25 A): 3 out of 13 assignments used, quality = 0.98: QD1 ILE 83 + HB2 ARG 109 OK 92 92 100 100 2.6-5.0 3.1/10660=81...(23) QD1 ILE 83 + HB VAL 82 OK 55 55 100 100 2.2-5.2 6914/6906=80...(26) QD1 LEU 126 + HB VAL 82 OK 34 49 75 92 5.1-8.5 10250/2.1=73...(7) QD1 ILE 56 - HB2 ARG 35 poor 11 31 35 - 4.5-9.6 QD2 LEU 64 - HB2 ARG 109 far 9 95 10 - 6.4-9.4 QD2 LEU 66 - HB2 ARG 35 far 4 28 15 - 2.5-9.6 QD2 LEU 64 - HB2 ARG 35 far 0 36 0 - 7.7-12.4 QD1 LEU 126 - HB2 ARG 109 far 0 85 0 - 8.3-12.6 QD2 LEU 64 - HB VAL 82 far 0 58 0 - 8.4-11.0 HB3 LEU 116 - HB VAL 82 far 0 64 0 - 8.4-13.4 QD1 LEU 126 - HB2 ARG 35 far 0 30 0 - 8.5-16.3 HB3 LEU 116 - HB2 ARG 35 far 0 40 0 - 9.1-15.5 HB3 LEU 116 - HB2 ARG 109 far 0 99 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 9274 from aliabs.peaks (0.68, 3.33, 43.50 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 83 + HD3 ARG 109 OK 100 100 100 100 2.9-4.7 10009=100, 2.1/10238=55...(29) QD2 LEU 64 - HD3 ARG 109 far 0 65 0 - 7.1-10.6 HB3 LEU 116 - HD3 ARG 109 far 0 99 0 - 8.2-15.1 QD2 LEU 66 - HD3 ARG 109 far 0 99 0 - 9.5-13.2 Violated in 5 structures by 0.07 A. Peak 9275 from aliabs.peaks (0.79, 3.33, 43.50 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.92: QD1 ILE 136 + HD3 ARG 109 OK 86 96 90 100 2.0-5.8 9668=93, 9669/1.8=79...(29) QD1 LEU 79 + HD3 ARG 109 OK 42 96 55 78 4.1-6.2 9977/10741=29...(15) QD1 LEU 108 - HD3 ARG 109 far 11 76 15 - 4.5-8.6 QD2 LEU 108 - HD3 ARG 109 poor 10 60 35 47 4.4-9.0 7290/5.7=13, 8596/3.6=8...(11) QG1 VAL 80 - HD3 ARG 109 far 0 85 0 - 6.0-8.0 QG2 VAL 73 - HD3 ARG 109 far 0 92 0 - 6.2-8.1 QD2 LEU 95 - HD3 ARG 109 far 0 98 0 - 8.1-15.5 QG2 THR 74 - HD3 ARG 109 far 0 96 0 - 9.4-13.5 QD2 LEU 126 - HD3 ARG 109 far 0 85 0 - 10.0-14.8 Violated in 11 structures by 0.28 A. Peak 9276 from aliabs.peaks (3.94, 3.61, 60.23 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HA PHE 106 + HA ARG 109 OK 96 96 100 100 5.3-6.1 7281/2.9=95, 3429/3.0=88...(18) HA TYR 112 + HA ARG 109 OK 90 90 100 100 5.3-7.0 2.9/7354=100...(15) HA LYS 86 + HA ARG 109 OK 73 100 95 77 6.2-8.8 ~10728=26, 8915/10531=23...(9) HB3 SER 103 - HA ARG 109 far 0 83 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 9278 from aliabs.peaks (7.29, 1.04, 21.00 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.79: QD TYR 115 + QG2 THR 110 OK 59 76 90 87 3.3-6.7 2.2/9355=23...(15) QD TYR 115 + QG2 VAL 53 OK 48 48 100 100 1.8-3.6 2.2/9808=59, ~8237=56...(27) QE PHE 106 - QG2 THR 110 poor 20 100 20 - 2.9-10.1 H PHE 67 - QG2 VAL 53 far 0 54 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 9279 from aliabs.peaks (1.57, 3.82, 66.23 ppm; 6.44 A): 2 out of 7 assignments used, quality = 1.00: HG3 ARG 109 + HA THR 110 OK 100 100 100 100 2.8-6.4 ~7308=76, 3.0/11127=74...(22) HG2 ARG 109 + HA THR 110 OK 97 97 100 100 3.0-6.5 ~7308=76, 3.0/11127=74...(23) HG2 ARG 145 - HA THR 110 poor 6 99 30 20 5.0-18.6 3559/4.9=5, 3.0/10742=3...(5) HG3 ARG 145 - HA THR 110 lone 6 99 30 18 4.8-17.7 3.0/10742=3, 3.0/10742=2...(6) HG2 ARG 144 - HA THR 110 far 0 60 0 - 8.0-15.1 HB3 LEU 79 - HA THR 110 far 0 73 0 - 8.7-11.9 HB2 LEU 79 - HA THR 110 far 0 78 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 9280 from aliabs.peaks (2.00, 3.82, 66.23 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.85: QE MET 113 + HA THR 110 OK 85 100 85 100 1.9-5.8 9333/3600=73, 9337=72...(24) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.6-6.5 QE MET 59 - HA THR 110 far 0 98 0 - 6.4-11.3 QE MET 11 - HA THR 110 far 0 100 0 - 8.4-22.7 Violated in 9 structures by 0.42 A. Peak 9281 from aliabs.peaks (2.76, 3.82, 66.23 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: HE2 LYS 114 + HA THR 110 OK 100 100 100 100 2.8-6.2 ~9290=41, ~10638=41...(27) HG3 MET 113 + HA THR 110 OK 90 90 100 100 2.3-6.2 3.0/3591=85, 3.3/9280=78...(23) HG3 GLN 111 + HA THR 110 OK 37 83 45 98 5.2-7.3 ~9284=46, 9287/3600=32...(19) HB2 ASN 96 - HA THR 110 far 0 83 0 - 9.0-22.5 HB3 ASP 137 - HA THR 110 far 0 99 0 - 9.5-11.8 Violated in 1 structures by 0.00 A. Peak 9283 from aliabs.peaks (2.79, 4.11, 68.41 ppm; 6.36 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 111 + HB THR 110 OK 100 100 100 100 3.7-6.6 1.8/9284=99...(17) HE2 LYS 114 + HB THR 110 OK 68 76 90 100 4.2-8.1 ~9290=82, ~10638=81...(17) HB3 ASN 139 - HB THR 110 lone 1 89 50 2 4.5-9.0 Violated in 0 structures by 0.00 A. Peak 9284 from aliabs.peaks (2.22, 4.11, 68.41 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.25: HB2 MET 113 + HB THR 110 OK 25 63 40 100 5.5-8.3 9291/2.1=82, 3591/3.0=56...(16) HB3 PRO 57 - HB THR 110 far 0 63 0 - 7.0-9.4 Violated in 20 structures by 1.69 A. Peak 9285 from aliabs.peaks (1.99, 4.11, 68.41 ppm; 5.78 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.5-5.8 3.0/9284=81, 3.9/3598=65...(21) QE MET 113 + HB THR 110 OK 77 90 85 100 4.4-8.0 9280/3.0=88, 9333/2.1=85...(19) QE MET 59 + HB THR 110 OK 38 83 60 76 5.4-10.6 10406/9286=41...(6) QE MET 11 - HB THR 110 far 5 99 5 - 6.0-21.2 HB3 MET 11 - HB THR 110 far 0 71 0 - 8.7-26.0 HB2 GLU 142 - HB THR 110 far 0 100 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 9286 from aliabs.peaks (1.22, 4.11, 68.41 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.94: QG2 THR 107 + HB THR 110 OK 94 100 95 99 3.7-5.9 3.2/3593=66, ~10177=41...(13) HB3 LEU 108 - HB THR 110 far 0 73 0 - 6.8-8.4 HG12 ILE 101 - HB THR 110 far 0 92 0 - 8.7-13.9 HG12 ILE 58 - HB THR 110 far 0 73 0 - 9.2-15.2 Violated in 16 structures by 0.62 A. Peak 9287 from aliabs.peaks (2.76, 1.04, 21.00 ppm; 4.19 A): 5 out of 16 assignments used, quality = 1.00: HE2 LYS 114 + QG2 THR 110 OK 95 100 95 100 1.7-5.7 3.0/9290=67...(23) HG3 GLN 111 + QG2 THR 110 OK 82 83 100 99 2.0-5.4 3.5/9294=52...(23) HB3 PHE 43 + QG2 VAL 53 OK 53 55 100 96 2.1-4.0 2.7/10633=54, ~10631=44...(15) HG3 MET 113 + QG2 THR 110 OK 41 90 45 100 4.2-7.4 3.3/9333=71, 3.0/9291=61...(28) HB2 ASN 54 + QG2 VAL 53 OK 22 54 70 60 4.4-6.8 ~10933=44, 10932/2.1=16...(6) HE2 LYS 114 - QG2 VAL 53 far 4 73 5 - 5.1-8.4 HG3 GLN 111 - QG2 VAL 53 far 3 54 5 - 5.7-9.7 HB3 TYR 119 - QG2 VAL 53 far 0 59 0 - 6.3-9.2 HB2 ASN 54 - QG2 THR 110 far 0 83 0 - 7.0-12.5 HB2 PHE 38 - QG2 VAL 53 far 0 73 0 - 7.1-11.8 HB2 ASN 96 - QG2 THR 110 far 0 83 0 - 7.3-18.8 HB3 ASP 40 - QG2 VAL 53 far 0 67 0 - 7.9-10.0 HG3 MET 113 - QG2 VAL 53 far 0 60 0 - 8.3-11.2 HB2 ASP 41 - QG2 VAL 53 far 0 70 0 - 8.5-10.3 HB3 ASP 137 - QG2 THR 110 far 0 99 0 - 9.4-12.1 HB2 ASN 96 - QG2 VAL 53 far 0 54 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 9288 from aliabs.peaks (2.00, 1.04, 21.00 ppm; 3.90 A): 2 out of 15 assignments used, quality = 0.99: HB2 GLN 111 + QG2 THR 110 OK 98 100 100 98 3.2-4.7 3.9/3603=48, 2.9/9293=42...(21) QE MET 113 + QG2 THR 110 OK 59 98 60 100 3.8-6.5 9333=93, 9280/3600=60...(19) HG3 PRO 52 - QG2 VAL 53 far 7 72 10 - 5.3-6.6 QE MET 59 - QG2 THR 110 far 5 95 5 - 4.9-9.3 QE MET 11 - QG2 THR 110 far 0 100 0 - 5.6-18.1 HB ILE 56 - QG2 VAL 53 far 0 70 0 - 5.8-9.3 HB2 GLN 111 - QG2 VAL 53 far 0 73 0 - 5.9-9.6 QE MET 113 - QG2 VAL 53 far 0 69 0 - 6.5-10.2 HB2 GLU 142 - QG2 THR 110 far 0 96 0 - 7.1-14.2 HG3 PRO 52 - QG2 THR 110 far 0 100 0 - 8.0-11.2 QE MET 11 - QG2 VAL 53 far 0 73 0 - 8.0-19.1 QE MET 59 - QG2 VAL 53 far 0 64 0 - 8.3-13.6 HB VAL 63 - QG2 VAL 53 far 0 69 0 - 8.4-14.6 HB ILE 56 - QG2 THR 110 far 0 99 0 - 8.8-11.1 HG3 GLU 122 - QG2 VAL 53 far 0 57 0 - 9.4-12.5 Violated in 14 structures by 0.13 A. Peak 9289 from aliabs.peaks (1.67, 1.04, 21.00 ppm; 4.43 A): 2 out of 18 assignments used, quality = 0.90: HB2 LYS 114 + QG2 THR 110 OK 83 83 100 100 2.1-5.1 3.6/9290=64...(20) HB2 LYS 114 + QG2 VAL 53 OK 42 54 80 99 3.5-7.3 9870/2.1=90...(15) HG13 ILE 136 - QG2 THR 110 far 15 100 15 - 4.4-9.0 HB2 PRO 57 - QG2 THR 110 far 14 95 15 - 5.5-7.4 HB2 ARG 145 - QG2 THR 110 lone 1 100 30 4 4.0-14.2 HG2 ARG 140 - QG2 THR 110 lone 1 90 25 3 4.4-8.1 1.8/10452=2 HB2 PRO 57 - QG2 VAL 53 far 0 64 0 - 6.3-10.6 HD2 LYS 48 - QG2 VAL 53 far 0 72 0 - 6.4-11.0 HG LEU 26 - QG2 VAL 53 far 0 55 0 - 6.7-10.8 HB3 LEU 26 - QG2 VAL 53 far 0 46 0 - 7.1-12.4 HB2 ARG 145 - QG2 VAL 53 far 0 73 0 - 7.4-21.3 HB2 LEU 95 - QG2 THR 110 far 0 100 0 - 7.5-15.6 HD3 LYS 48 - QG2 VAL 53 far 0 73 0 - 7.8-10.9 HG2 ARG 140 - QG2 VAL 53 far 0 60 0 - 8.1-15.8 HG13 ILE 136 - QG2 VAL 53 far 0 72 0 - 8.2-13.6 HG LEU 97 - QG2 THR 110 far 0 95 0 - 8.6-14.8 HG3 ARG 141 - QG2 THR 110 far 0 96 0 - 9.8-13.7 HG LEU 26 - QG2 THR 110 far 0 85 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 9290 from aliabs.peaks (1.42, 1.04, 21.00 ppm; 3.92 A): 1 out of 13 assignments used, quality = 0.98: HD2 LYS 114 + QG2 THR 110 OK 98 99 100 99 1.7-5.3 1.8/10638=73, 3792=44...(21) HG LEU 116 - QG2 VAL 53 poor 15 64 50 47 4.3-6.7 10491/10699=14...(11) HD2 LYS 114 - QG2 VAL 53 poor 14 70 20 - 3.9-7.7 HB2 ARG 109 - QG2 THR 110 far 0 65 0 - 5.7-6.8 HG2 ARG 49 - QG2 VAL 53 far 0 54 0 - 5.9-9.0 HG2 LYS 24 - QG2 VAL 53 far 0 39 0 - 6.2-16.8 HG LEU 116 - QG2 THR 110 far 0 95 0 - 6.7-8.8 HG2 LYS 24 - QG2 THR 110 far 0 63 0 - 7.8-19.7 HG2 LYS 48 - QG2 VAL 53 far 0 42 0 - 8.4-11.1 HB2 ARG 35 - QG2 VAL 53 far 0 67 0 - 9.1-13.2 HG2 LYS 36 - QG2 VAL 53 far 0 63 0 - 9.6-13.3 HG2 ARG 49 - QG2 THR 110 far 0 83 0 - 9.8-12.5 HB VAL 82 - QG2 THR 110 far 0 71 0 - 9.9-11.8 Violated in 3 structures by 0.09 A. Peak 9291 from aliabs.peaks (2.20, 1.04, 21.00 ppm; 4.16 A): 2 out of 8 assignments used, quality = 0.84: HB2 MET 46 + QG2 VAL 53 OK 67 68 100 99 2.4-5.2 3.0/10707=44...(21) HB2 MET 113 + QG2 THR 110 OK 52 96 55 99 4.3-6.7 3724/9333=73...(18) HB3 PRO 57 - QG2 THR 110 poor 19 96 20 - 5.0-7.8 HB3 PRO 57 - QG2 VAL 53 far 0 66 0 - 6.2-10.2 HB2 MET 113 - QG2 VAL 53 far 0 66 0 - 7.2-10.8 HB2 MET 46 - QG2 THR 110 far 0 97 0 - 7.2-10.2 HB2 GLN 25 - QG2 VAL 53 far 0 41 0 - 7.7-16.4 HG2 GLU 28 - QG2 VAL 53 far 0 57 0 - 9.1-16.1 Violated in 4 structures by 0.06 A. Peak 9293 from aliabs.peaks (4.64, 1.04, 21.00 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.83: HA GLN 111 + QG2 THR 110 OK 83 83 100 100 2.7-3.3 2.9/3603=76, 5.0/3600=56...(28) HA GLN 111 - QG2 VAL 53 poor 16 54 40 74 4.9-8.3 10179/9808=27...(10) HA ASN 139 - QG2 THR 110 far 5 99 5 - 5.9-11.2 HA ASP 16 - QG2 VAL 53 far 0 62 0 - 9.5-19.2 Violated in 0 structures by 0.00 A. Peak 9300 from aliabs.peaks (1.42, 3.93, 62.06 ppm; 5.07 A): 2 out of 7 assignments used, quality = 0.90: HG LEU 116 + HA TYR 112 OK 85 85 100 100 1.9-4.4 2.1/10223=95...(22) HD2 LYS 114 + HA TYR 112 OK 31 100 55 56 3.9-8.7 3787/7395=30...(6) HG2 LYS 24 - HA TYR 112 far 4 78 5 - 5.7-17.6 HB2 ARG 35 - HA TYR 112 far 0 89 0 - 9.2-15.5 HG12 ILE 91 - HA TYR 112 far 0 89 0 - 9.5-12.0 HG2 ARG 49 - HA TYR 112 far 0 68 0 - 9.8-13.7 HB3 LYS 123 - HA TYR 112 far 0 60 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 9301 from aliabs.peaks (1.00, 3.93, 62.06 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HA TYR 112 OK 100 100 100 100 1.7-3.9 10223=79, 9398/3.7=45...(25) QD2 LEU 69 + HA TYR 112 OK 82 90 95 95 1.6-5.9 2.1/11536=45...(25) QG2 VAL 53 - HA TYR 112 far 0 73 0 - 5.8-7.7 QD1 LEU 29 - HA TYR 112 far 0 68 0 - 6.7-12.0 HG12 ILE 136 - HA TYR 112 far 0 100 0 - 8.0-10.4 HB2 LEU 39 - HA TYR 112 far 0 73 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 9302 from aliabs.peaks (0.76, 3.93, 62.06 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QG2 VAL 73 + HA TYR 112 OK 95 96 100 100 5.3-7.5 8553/3.7=93...(14) QD2 LEU 108 + HA TYR 112 OK 85 100 100 85 4.3-7.2 8473/11536=35, ~9296=34...(10) QD1 LEU 108 + HA TYR 112 OK 75 100 100 75 4.9-8.0 ~9296=34, 8473/11536=26...(9) QD1 ILE 136 + HA TYR 112 OK 74 92 100 80 5.6-8.0 10332/4.9=52, ~9305=17...(11) QD1 LEU 72 - HA TYR 112 far 0 98 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 9303 from aliabs.peaks (0.66, 3.93, 62.06 ppm; 4.46 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 64 + HA TYR 112 OK 94 100 100 94 2.5-5.1 9299/2.9=48...(14) HB3 LEU 116 + HA TYR 112 OK 80 89 90 100 2.8-6.3 3.1/10223=71...(19) QD2 LEU 79 + HA TYR 112 OK 72 85 85 100 3.9-6.6 9317/3.6=62, 8717/3.7=54...(22) QD1 ILE 56 - HA TYR 112 poor 19 99 60 32 4.3-7.5 9393/10223=17...(8) QD1 ILE 83 - HA TYR 112 far 0 68 0 - 6.1-7.9 QD1 LEU 126 - HA TYR 112 far 0 99 0 - 6.7-12.3 Violated in 0 structures by 0.00 A. Peak 9304 from aliabs.peaks (1.00, 3.25, 38.88 ppm; 5.11 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 112 OK 100 100 100 100 1.9-6.1 9398/2.7=94...(29) QD2 LEU 69 + HB2 TYR 112 OK 90 90 100 100 1.6-4.6 8459/2.7=79, ~8457=68...(21) HG12 ILE 136 - HB2 TYR 112 poor 20 100 20 - 5.8-10.0 QD1 LEU 29 - HB2 TYR 112 far 0 68 0 - 6.6-13.0 QG2 VAL 53 - HB2 TYR 112 far 0 73 0 - 7.7-10.1 HB2 LEU 39 - HB2 TYR 112 far 0 73 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 9305 from aliabs.peaks (0.98, 3.41, 38.88 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 116 + HB3 TYR 112 OK 76 76 100 100 2.4-5.2 ~9402=88, 9398/2.7=65...(29) HG12 ILE 136 + HB3 TYR 112 OK 31 85 60 60 6.3-9.5 ~9307=15, ~4712=14...(8) QG2 THR 51 - HB3 TYR 112 far 14 93 15 - 7.9-9.8 QD1 LEU 29 - HB3 TYR 112 far 10 100 10 - 5.4-13.2 QG2 VAL 63 - HB3 TYR 112 far 9 60 15 - 7.5-12.5 HB2 LEU 39 - HB3 TYR 112 far 0 100 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 9309 from aliabs.peaks (6.92, 4.00, 60.14 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + HA MET 113 OK 100 100 100 100 2.1-5.8 7381/3.0=83...(15) Violated in 2 structures by 0.06 A. Peak 9310 from aliabs.peaks (7.14, 2.00, 15.64 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.95: QD TYR 117 + QE MET 113 OK 95 100 95 100 1.6-6.9 2.2/10189=85...(15) QE PHE 45 - QE MET 113 far 0 68 0 - 6.6-10.6 QD PHE 106 - QE MET 113 far 0 96 0 - 6.8-11.0 HZ PHE 106 - QE MET 113 far 0 98 0 - 9.7-14.7 Violated in 5 structures by 0.20 A. Peak 9318 from aliabs.peaks (0.78, 4.00, 60.14 ppm; 6.49 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 136 + HA MET 113 OK 100 100 100 100 3.5-5.0 10466/3686=99...(19) QG2 VAL 73 + HA MET 113 OK 88 100 90 98 5.8-8.4 8553/9309=84...(8) QD1 LEU 79 + HA MET 113 OK 76 76 100 100 3.4-5.5 2.1/9319=100, ~9317=84...(25) QD2 LEU 108 - HA MET 113 poor 18 89 20 - 5.9-10.1 QD1 LEU 108 - HA MET 113 far 10 97 10 - 7.2-10.9 QG2 THR 74 - HA MET 113 far 7 73 10 - 6.8-12.0 QD2 LEU 95 - HA MET 113 far 0 81 0 - 8.3-13.0 QD2 LEU 72 - HA MET 113 far 0 92 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 9319 from aliabs.peaks (0.62, 4.00, 60.14 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 132 + HA MET 113 OK 87 92 95 100 3.5-5.9 9329/3723=53...(19) QD2 LEU 79 + HA MET 113 OK 83 83 100 100 2.0-4.3 8729=72, 9323/3.0=54...(22) QD1 LEU 66 - HA MET 113 far 14 92 15 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 9320 from aliabs.peaks (0.42, 4.00, 60.14 ppm; 5.56 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 132 + HA MET 113 OK 93 93 100 100 1.7-3.6 9330/3686=89...(19) HG2 LYS 114 + HA MET 113 OK 25 73 35 96 5.2-7.6 7406/3.6=63, 3.7/3821=33...(11) QG2 VAL 82 - HA MET 113 far 0 93 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 9323 from aliabs.peaks (0.62, 2.27, 33.08 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 132 + HB3 MET 113 OK 92 92 100 100 1.7-5.4 2.1/9324=100, ~10301=97...(27) QD2 LEU 79 + HB3 MET 113 OK 83 83 100 100 1.7-5.5 9319/3.0=84, ~8543=65...(22) QD1 LEU 66 - HG2 GLN 62 far 3 53 5 - 7.8-12.5 QD1 LEU 66 - HB3 MET 113 lone 2 92 65 3 7.0-8.9 9856/10697=1 QD1 LEU 66 - HG3 GLN 62 far 0 51 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 9324 from aliabs.peaks (0.41, 2.27, 33.08 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HB3 MET 113 OK 100 100 100 100 1.6-5.4 9330/3704=100...(25) QG2 VAL 82 - HB3 MET 113 far 4 71 5 - 7.9-11.4 Violated in 0 structures by 0.00 A. Peak 9325 from aliabs.peaks (0.41, 2.25, 32.75 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG2 MET 113 OK 100 100 100 100 1.5-4.8 9330/3.3=98, 9328/1.8=94...(32) QG2 VAL 82 - HG2 MET 113 far 0 57 0 - 6.8-11.3 Violated in 0 structures by 0.00 A. Peak 9326 from aliabs.peaks (0.62, 2.25, 32.75 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 132 + HG2 MET 113 OK 92 92 100 100 2.1-5.2 2.1/9325=75, 9329/3.3=63...(33) QD2 LEU 79 + HG2 MET 113 OK 82 83 100 99 3.3-5.3 9327/1.8=48, 8734=45...(23) QD1 LEU 66 - HG2 MET 113 far 0 92 0 - 6.0-9.6 Violated in 1 structures by 0.02 A. Peak 9327 from aliabs.peaks (0.61, 2.75, 32.75 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 132 + HG3 MET 113 OK 97 97 100 100 1.6-4.2 2.1/9328=80, 9329/3.3=78...(35) QD2 LEU 79 + HG3 MET 113 OK 71 71 100 100 2.4-5.2 9326/1.8=65, 2.1/8543=58...(19) QD1 LEU 66 - HG3 MET 113 far 0 97 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 9328 from aliabs.peaks (0.41, 2.75, 32.75 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 MET 113 OK 100 100 100 100 1.6-4.6 9330/3.3=91, 9325/1.8=86...(34) QG2 VAL 82 - HG3 MET 113 far 0 57 0 - 7.2-10.2 Violated in 1 structures by 0.00 A. Peak 9329 from aliabs.peaks (0.60, 2.00, 15.64 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 132 + QE MET 113 OK 100 100 100 100 1.6-3.6 2.1/9330=67...(30) QD1 LEU 66 - QE MET 113 far 0 100 0 - 5.4-9.4 QG1 VAL 71 - QE MET 113 far 0 99 0 - 8.5-13.2 Violated in 8 structures by 0.20 A. Peak 9330 from aliabs.peaks (0.40, 2.00, 15.64 ppm; 2.54 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + QE MET 113 OK 99 100 100 99 1.4-3.6 9577=56, 2.1/9329=49...(26) HG3 LYS 123 - QE MET 113 far 0 96 0 - 7.4-13.6 Violated in 11 structures by 0.22 A. Peak 9331 from aliabs.peaks (0.77, 2.00, 15.64 ppm; 2.50 A): 1 out of 7 assignments used, quality = 0.96: QD1 ILE 136 + QE MET 113 OK 96 99 100 97 1.5-3.2 10466=71, 9685/9329=36...(20) QG2 VAL 73 - QE MET 113 far 10 100 10 - 3.6-8.3 QD1 LEU 108 - QE MET 113 far 0 100 0 - 4.3-9.9 QD2 LEU 108 - QE MET 113 far 0 98 0 - 4.5-9.7 QD2 LEU 72 - QE MET 113 far 0 76 0 - 7.0-13.4 QD2 LEU 95 - QE MET 113 far 0 60 0 - 7.0-11.9 QD1 LEU 72 - QE MET 113 far 0 100 0 - 8.3-13.3 Violated in 5 structures by 0.13 A. Peak 9332 from aliabs.peaks (0.88, 2.00, 15.64 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.75: QG2 ILE 136 + QE MET 113 OK 75 97 80 97 2.2-5.3 4617/9331=61, 11044=44...(23) QG2 ILE 83 - QE MET 113 poor 18 87 30 70 1.8-6.2 3.1/11045=35...(12) QG2 VAL 80 - QE MET 113 poor 15 76 20 - 3.9-5.9 QD1 LEU 64 - QE MET 113 far 0 92 0 - 6.4-10.1 QD1 LEU 97 - QE MET 113 far 0 96 0 - 7.9-14.2 QG2 ILE 56 - QE MET 113 far 0 99 0 - 8.5-11.1 HB3 LEU 42 - QE MET 113 far 0 93 0 - 8.5-12.2 QD1 ILE 101 - QE MET 113 far 0 97 0 - 9.2-13.4 QG2 ILE 101 - QE MET 113 far 0 98 0 - 9.6-14.7 Violated in 17 structures by 0.82 A. Peak 9333 from aliabs.peaks (1.03, 2.00, 15.64 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.21: QG2 THR 110 + QE MET 113 OK 21 97 25 84 3.8-6.5 3600/9337=38...(17) QD1 LEU 116 - QE MET 113 poor 19 63 30 - 3.7-7.6 QD2 LEU 69 - QE MET 113 far 14 93 15 - 3.8-8.7 HG3 LYS 114 - QE MET 113 far 8 83 10 - 3.8-8.0 HB2 LEU 116 - QE MET 113 far 8 81 10 - 4.2-8.8 QD2 LEU 116 - QE MET 113 far 0 100 0 - 5.2-8.9 QG2 VAL 53 - QE MET 113 far 0 99 0 - 6.5-10.2 Violated in 20 structures by 2.12 A. Peak 9334 from aliabs.peaks (1.37, 2.00, 15.64 ppm; 3.24 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 132 + QE MET 113 OK 98 98 100 100 1.7-4.0 2.1/9330=81, 2.1/9329=74...(25) HB2 ARG 109 + QE MET 113 OK 23 81 45 64 3.8-7.3 3.6/9338=27, 2.8/9336=12...(9) HB VAL 82 - QE MET 113 far 4 76 5 - 4.7-9.6 HB3 ARG 49 - QE MET 113 far 0 100 0 - 4.8-10.3 HB2 LEU 69 - QE MET 113 far 0 92 0 - 6.2-12.2 HG2 ARG 49 - QE MET 113 far 0 63 0 - 6.3-12.4 HD3 LYS 76 - QE MET 113 far 0 99 0 - 7.3-15.1 HG2 LYS 86 - QE MET 113 far 0 78 0 - 8.9-13.6 Violated in 6 structures by 0.08 A. Peak 9335 from aliabs.peaks (1.26, 2.00, 15.64 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 132 + QE MET 113 OK 98 99 100 100 3.5-4.7 3.2/9330=73, 3.2/9329=68...(20) HB3 LEU 97 - QE MET 113 far 0 99 0 - 9.4-16.2 HB3 LEU 87 - QE MET 113 far 0 81 0 - 9.6-15.6 QG2 THR 102 - QE MET 113 far 0 96 0 - 9.8-15.9 Violated in 19 structures by 0.51 A. Peak 9336 from aliabs.peaks (1.56, 2.00, 15.64 ppm; 3.28 A): 1 out of 12 assignments used, quality = 0.32: HB3 LEU 79 + QE MET 113 OK 32 95 40 85 3.8-8.1 3.1/10662=22...(23) QB ALA 135 - QE MET 113 poor 20 73 30 90 1.7-6.2 9689/9331=49...(14) HG3 ARG 109 - QE MET 113 poor 15 90 30 57 2.8-7.9 3.0/9338=33, 2.8/9334=12...(6) HG2 ARG 109 - QE MET 113 poor 12 100 20 59 1.9-7.4 3.0/9338=33, 2.8/9334=12...(6) HG3 ARG 145 - QE MET 113 far 0 100 0 - 6.1-16.7 HG2 ARG 145 - QE MET 113 far 0 100 0 - 6.8-16.3 HB2 LEU 66 - QE MET 113 far 0 85 0 - 6.9-11.6 HB2 LEU 126 - QE MET 113 far 0 99 0 - 7.0-11.8 HG3 ARG 124 - QE MET 113 far 0 81 0 - 7.1-14.0 HD2 LYS 76 - QE MET 113 far 0 87 0 - 7.8-15.6 HG3 LYS 76 - QE MET 113 far 0 60 0 - 7.9-14.1 HD2 LYS 85 - QE MET 113 far 0 100 0 - 9.3-13.7 Violated in 20 structures by 2.56 A. Peak 9337 from aliabs.peaks (3.81, 2.00, 15.64 ppm; 3.05 A): 2 out of 6 assignments used, quality = 0.79: HA THR 110 + QE MET 113 OK 72 100 75 96 1.9-5.8 3600/9333=48, 9280=47...(20) HA GLN 133 + QE MET 113 OK 27 65 60 68 2.0-6.0 9618/9331=24...(10) HA LEU 66 - QE MET 113 far 0 76 0 - 7.1-11.5 HA GLN 47 - QE MET 113 far 0 98 0 - 7.3-13.4 HB2 SER 127 - QE MET 113 far 0 60 0 - 7.3-10.2 HA3 GLY 50 - QE MET 113 far 0 99 0 - 7.4-13.0 Violated in 14 structures by 0.59 A. Peak 9338 from aliabs.peaks (3.10, 2.00, 15.64 ppm; 3.80 A): 1 out of 10 assignments used, quality = 0.60: HD2 ARG 109 + QE MET 113 OK 60 98 65 94 2.0-6.8 9669/9331=49...(16) HA VAL 80 - QE MET 113 poor 19 63 45 66 3.9-6.9 9983/9329=25...(11) HD3 ARG 49 - QE MET 113 far 0 68 0 - 5.6-12.1 HA TYR 119 - QE MET 113 far 0 100 0 - 5.7-10.6 HD2 ARG 145 - QE MET 113 far 0 96 0 - 5.9-17.1 HD3 ARG 145 - QE MET 113 far 0 95 0 - 6.6-17.1 HA ALA 105 - QE MET 113 far 0 100 0 - 6.9-11.6 HA2 GLY 78 - QE MET 113 far 0 71 0 - 7.6-11.6 HB3 PHE 106 - QE MET 113 far 0 85 0 - 7.7-11.2 HB3 ASN 96 - QE MET 113 far 0 95 0 - 9.7-19.5 Violated in 14 structures by 1.04 A. Peak 9340 from aliabs.peaks (4.65, 1.49, 29.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.93: HA GLN 111 + HD3 LYS 114 OK 93 93 100 100 1.7-6.8 3615/3.6=87...(16) HA ASN 139 - HD3 LYS 114 far 10 100 10 - 4.6-17.5 Violated in 1 structures by 0.00 A. Peak 9347 from aliabs.peaks (2.76, 7.18, 118.41 ppm; 5.34 A): 2 out of 9 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 100 100 100 100 2.1-6.0 3.0/9341=87, 3.0/9342=86...(22) HG3 GLN 111 + QE TYR 115 OK 65 73 100 88 1.7-6.3 3.9/10179=67...(10) HB2 ASN 54 - QE TYR 115 poor 20 90 70 31 3.5-8.6 10932/9356=20...(4) HG3 MET 113 - QE TYR 115 far 5 96 5 - 6.7-9.9 HB2 ASN 96 - QE TYR 115 far 5 90 5 - 6.5-17.3 HB3 PHE 43 - QE TYR 115 far 0 92 0 - 7.0-8.8 HB3 ASP 16 - QE TYR 115 far 0 89 0 - 8.7-17.9 HB3 TYR 119 - QE TYR 115 far 0 81 0 - 9.6-12.4 HB2 PHE 38 - QE TYR 115 far 0 99 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 9353 from aliabs.peaks (1.64, 7.18, 118.41 ppm; 5.93 A): 3 out of 11 assignments used, quality = 1.00: HB2 LYS 114 + QE TYR 115 OK 99 99 100 100 1.9-4.8 1.8/10202=98...(33) HB2 PRO 57 + QE TYR 115 OK 92 92 100 100 3.7-5.4 2.3/10590=90, 10421=88...(11) HB3 LEU 64 + QE TYR 115 OK 60 93 65 100 5.7-8.5 3.1/9884=87, ~9883=63...(14) HB2 ARG 145 - QE TYR 115 far 7 68 10 - 4.3-19.8 HB3 LEU 26 - QE TYR 115 far 5 100 5 - 7.3-13.1 HG2 ARG 140 - QE TYR 115 far 5 96 5 - 7.2-13.6 HD2 LYS 24 - QE TYR 115 far 5 93 5 - 4.7-17.5 HB2 LEU 95 - QE TYR 115 far 4 76 5 - 6.9-13.7 HG3 ARG 144 - QE TYR 115 far 3 68 5 - 7.0-18.9 HG13 ILE 136 - QE TYR 115 far 0 73 0 - 7.9-12.0 HG3 ARG 49 - QE TYR 115 far 0 63 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 9354 from aliabs.peaks (1.42, 7.18, 118.41 ppm; 5.53 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.1-4.6 1.8/9341=99, 9342=93...(27) HG LEU 116 + QE TYR 115 OK 92 95 100 97 5.2-6.8 9865/9903=48...(17) HG2 LYS 24 - QE TYR 115 far 3 63 5 - 3.2-17.4 HG2 ARG 49 - QE TYR 115 far 0 83 0 - 8.5-12.1 HB2 ARG 109 - QE TYR 115 far 0 65 0 - 8.9-12.1 HB2 ARG 35 - QE TYR 115 far 0 97 0 - 9.2-15.4 HG2 LYS 36 - QE TYR 115 far 0 93 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 9355 from aliabs.peaks (1.04, 7.18, 118.41 ppm; 4.91 A): 5 out of 7 assignments used, quality = 1.00: QG2 VAL 53 + QE TYR 115 OK 96 96 100 100 3.0-4.9 2.1/8237=99, 9808=93...(27) QG2 THR 110 + QE TYR 115 OK 95 100 95 100 1.8-6.4 9278/2.2=96...(18) HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 2.8-4.9 2.9/9342=79, 2.9/9341=79...(29) QD2 LEU 116 + QE TYR 115 OK 58 99 60 97 4.9-7.4 9377/4.5=46...(18) QD2 LEU 69 + QE TYR 115 OK 51 83 75 83 4.5-8.0 8478/9884=46...(13) HB2 LEU 116 - QE TYR 115 far 0 92 0 - 7.3-9.1 HG2 ARG 35 - QE TYR 115 far 0 90 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 9356 from aliabs.peaks (0.92, 7.18, 118.41 ppm; 4.25 A): 3 out of 11 assignments used, quality = 0.96: QG1 VAL 53 + QE TYR 115 OK 81 81 100 100 1.8-4.2 2.1/9808=84, 9835=72...(25) QG2 ILE 56 + QE TYR 115 OK 65 68 100 96 2.0-5.0 4728/2.2=28...(17) HB2 LEU 64 + QE TYR 115 OK 36 100 40 90 4.6-6.9 3.1/9884=52, ~9883=32...(15) QG1 VAL 63 - QE TYR 115 far 5 90 5 - 4.7-9.5 QG2 ILE 136 - QE TYR 115 far 4 78 5 - 5.6-10.0 QD1 LEU 97 - QE TYR 115 far 0 81 0 - 6.6-12.8 HB2 LEU 108 - QE TYR 115 far 0 95 0 - 7.3-9.7 QD1 ILE 101 - QE TYR 115 far 0 78 0 - 7.6-11.1 QD2 LEU 29 - QE TYR 115 far 0 99 0 - 8.4-12.7 QG2 ILE 91 - QE TYR 115 far 0 57 0 - 8.5-11.5 QG2 ILE 101 - QE TYR 115 far 0 73 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 9366 from aliabs.peaks (1.01, 2.95, 41.12 ppm; 5.41 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HB2 TYR 115 OK 100 100 100 100 3.6-6.0 10684/1.8=93...(29) QG2 VAL 53 + HB2 TYR 115 OK 85 85 100 100 1.7-3.5 8236/2.5=76, ~9834=68...(18) QD2 LEU 116 + HB2 TYR 115 OK 71 71 100 100 2.6-4.7 ~10684=70, 2.1/11096=55...(30) QD2 LEU 69 + HB2 TYR 115 OK 51 97 65 82 4.5-10.4 8478/9860=44...(14) HB2 LEU 39 - HB2 TYR 115 poor 16 60 35 74 6.3-10.5 3.2/11113=20...(10) HG12 ILE 136 - HB2 TYR 115 far 0 99 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 9367 from aliabs.peaks (0.59, 2.95, 41.12 ppm; 5.94 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 66 + HB2 TYR 115 OK 93 93 100 100 1.9-5.7 10218/1.8=96, 9860=73...(29) QD1 LEU 132 - HB2 TYR 115 far 0 93 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 9371 from aliabs.peaks (4.33, 1.01, 27.97 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.90: HA TYR 70 + QD1 LEU 116 OK 90 90 100 100 2.5-5.0 2.9/9399=69...(24) HA ILE 56 - QD1 LEU 116 far 0 95 0 - 6.2-8.4 HB THR 51 - QD1 LEU 116 far 0 60 0 - 8.6-11.3 Violated in 3 structures by 0.09 A. Peak 9372 from aliabs.peaks (3.85, 1.01, 27.97 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.98: HA LEU 66 + QD1 LEU 116 OK 98 98 100 100 2.1-4.2 1907/9393=69...(34) HA MET 68 - QD1 LEU 116 far 9 95 10 - 5.5-8.3 HD2 PRO 118 - QD1 LEU 116 far 0 99 0 - 5.8-8.2 HA LYS 36 - QD1 LEU 116 far 0 95 0 - 6.4-10.9 HA LEU 72 - QD1 LEU 116 far 0 85 0 - 8.0-10.1 HA GLN 133 - QD1 LEU 116 far 0 100 0 - 9.0-11.4 HA ALA 104 - QD1 LEU 116 far 0 100 0 - 9.6-13.2 HB2 SER 127 - QD1 LEU 116 far 0 100 0 - 9.8-12.0 Violated in 1 structures by 0.00 A. Peak 9373 from aliabs.peaks (3.14, 1.01, 27.97 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 1.8-5.1 9376/2.1=70, 3.0/9371=66...(21) HA LEU 79 - QD1 LEU 116 far 0 100 0 - 6.0-8.8 HB3 ASN 96 - QD1 LEU 116 far 0 68 0 - 6.0-14.1 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 7.5-10.7 HA VAL 80 - QD1 LEU 116 far 0 97 0 - 8.3-11.4 HD3 ARG 145 - QD1 LEU 116 far 0 68 0 - 9.7-24.5 Violated in 1 structures by 0.03 A. Peak 9374 from aliabs.peaks (2.74, 1.01, 27.97 ppm; 4.22 A): 2 out of 12 assignments used, quality = 0.94: HB3 TYR 70 + QD1 LEU 116 OK 92 92 100 100 1.6-4.4 1.8/9373=71, 3.0/9371=60...(24) HB3 GLU 120 + QD1 LEU 116 OK 31 87 70 51 3.5-7.8 2065/9373=15...(7) HB2 PHE 38 - QD1 LEU 116 poor 16 76 30 72 3.1-10.1 2.6/9398=28, 5.8/4740=25...(13) HE2 LYS 114 - QD1 LEU 116 far 12 83 15 - 4.6-9.1 HB3 MET 46 - QD1 LEU 116 far 4 85 5 - 5.6-9.0 HG3 MET 113 - QD1 LEU 116 far 0 100 0 - 6.0-9.0 HB2 ASN 96 - QD1 LEU 116 far 0 100 0 - 6.4-14.5 HB3 PHE 43 - QD1 LEU 116 far 0 100 0 - 7.1-10.3 HB2 ASP 41 - QD1 LEU 116 far 0 60 0 - 7.3-11.2 HB3 ASP 40 - QD1 LEU 116 far 0 97 0 - 7.4-11.8 HE3 LYS 76 - QD1 LEU 116 far 0 87 0 - 8.2-12.1 HE2 LYS 76 - QD1 LEU 116 far 0 95 0 - 9.6-13.0 Violated in 1 structures by 0.01 A. Peak 9375 from aliabs.peaks (3.84, 1.03, 24.44 ppm; 4.54 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 2.1-5.7 9372/2.1=83...(31) HD2 PRO 118 - QD2 LEU 116 poor 18 96 30 61 5.1-8.5 4.8/3901=25, 3.8/3895=16...(8) HA LYS 36 - QD2 LEU 116 far 4 89 5 - 5.7-9.5 HA MET 68 - QD2 LEU 116 far 0 89 0 - 6.2-10.4 HA THR 110 - QD2 LEU 116 far 0 68 0 - 8.3-9.9 HA LEU 72 - QD2 LEU 116 far 0 76 0 - 9.5-12.6 HA3 GLY 50 - QD2 LEU 116 far 0 81 0 - 10.0-13.5 Violated in 2 structures by 0.11 A. Peak 9376 from aliabs.peaks (3.14, 1.03, 24.44 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.90: HB2 TYR 70 + QD2 LEU 116 OK 90 100 90 100 2.4-6.7 9373/2.1=79...(21) HB3 ASN 96 - QD2 LEU 116 far 0 68 0 - 7.3-15.3 HA LEU 79 - QD2 LEU 116 far 0 100 0 - 7.9-10.9 HD2 ARG 109 - QD2 LEU 116 far 0 57 0 - 9.8-12.3 Violated in 5 structures by 0.28 A. Peak 9377 from aliabs.peaks (2.69, 1.03, 24.44 ppm; 4.74 A): 3 out of 5 assignments used, quality = 1.00: HB3 TYR 115 + QD2 LEU 116 OK 100 100 100 100 1.7-4.3 1.8/10290=63...(34) HB3 MET 46 + QD2 LEU 116 OK 43 60 75 95 3.2-7.4 3.0/10232=29...(29) HB2 PHE 43 + QD2 LEU 116 OK 26 98 35 76 4.3-8.2 3.0/10828=26...(13) HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 7.9-11.9 HB2 ASP 32 - QD2 LEU 116 far 0 100 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 9378 from aliabs.peaks (1.88, 1.03, 24.44 ppm; 4.48 A): 2 out of 9 assignments used, quality = 0.71: HG LEU 69 + QD2 LEU 116 OK 53 89 60 100 3.3-8.6 6707/9403=40, ~10228=39...(38) HB3 LEU 69 + QD2 LEU 116 OK 38 63 60 100 3.7-9.1 4.6/9403=44...(42) HB3 GLN 111 - QD2 LEU 116 poor 16 81 20 - 4.6-8.7 HB3 LYS 24 - QD2 LEU 116 far 0 81 0 - 6.7-13.9 HB2 LYS 48 - QD2 LEU 116 far 0 99 0 - 7.1-12.7 HB2 LYS 36 - QD2 LEU 116 far 0 100 0 - 7.5-11.3 HB3 LYS 48 - QD2 LEU 116 far 0 100 0 - 8.3-11.3 HB3 GLU 28 - QD2 LEU 116 far 0 85 0 - 8.7-12.9 HB3 LEU 126 - QD2 LEU 116 far 0 90 0 - 9.2-13.2 Violated in 12 structures by 0.62 A. Peak 9391 from aliabs.peaks (0.53, 1.03, 24.44 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 42 + QD2 LEU 116 OK 93 93 100 100 1.6-3.7 2.1/9392=73, 8143=61...(42) QD1 ILE 58 - QD2 LEU 116 far 0 99 0 - 8.1-11.5 Violated in 8 structures by 0.06 A. Peak 9392 from aliabs.peaks (0.29, 1.03, 24.44 ppm; 4.75 A): 0 out of 0 assignments used, quality = 0.00: Peak 9393 from aliabs.peaks (0.59, 1.01, 27.97 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 66 + QD1 LEU 116 OK 98 98 100 100 1.6-3.5 3.1/10690=39...(44) QD1 LEU 132 - QD1 LEU 116 far 0 98 0 - 5.7-7.5 QG1 VAL 71 - QD1 LEU 116 far 0 100 0 - 6.4-8.1 QG2 ILE 58 - QD1 LEU 116 far 0 73 0 - 9.5-11.9 Violated in 1 structures by 0.01 A. Peak 9394 from aliabs.peaks (0.34, 1.01, 27.97 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 42 + QD1 LEU 116 OK 97 97 100 100 1.9-4.5 9392/2.1=97, ~9391=71...(37) HG2 LYS 123 - QD1 LEU 116 far 0 100 0 - 6.4-10.0 QD1 ILE 91 - QD1 LEU 116 far 0 100 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 9396 from aliabs.peaks (6.25, 1.01, 27.97 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.72: HZ PHE 38 + QD1 LEU 116 OK 50 87 60 97 1.9-9.7 4740=59, 9400/2.1=48...(17) QE TYR 119 + QD1 LEU 116 OK 43 97 45 99 3.1-7.2 ~11087=54, 9400/2.1=53...(16) Violated in 10 structures by 0.64 A. Peak 9397 from aliabs.peaks (6.79, 1.01, 27.97 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.60: QE TYR 112 + QD1 LEU 116 OK 60 60 100 99 1.6-4.9 2.2/9398=80, ~9402=42...(19) H LYS 76 - QD1 LEU 116 far 0 81 0 - 9.4-11.6 Violated in 4 structures by 0.10 A. Peak 9398 from aliabs.peaks (6.94, 1.01, 27.97 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD1 LEU 116 OK 93 93 100 100 1.7-4.5 2.2/9397=57, 9402/2.1=53...(29) QD PHE 23 - QD1 LEU 116 far 0 100 0 - 8.4-13.6 Violated in 1 structures by 0.04 A. Peak 9399 from aliabs.peaks (7.49, 1.01, 27.97 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.87: H TYR 70 + QD1 LEU 116 OK 87 87 100 100 1.9-5.2 2.9/9371=54, 9403/2.1=52...(31) HD1 TRP 88 - QD1 LEU 116 far 0 100 0 - 9.3-12.5 Violated in 2 structures by 0.07 A. Peak 9400 from aliabs.peaks (6.25, 1.03, 24.44 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.72: QE TYR 119 + QD2 LEU 116 OK 54 96 60 94 3.5-6.4 2.2/11087=53...(17) HZ PHE 38 + QD2 LEU 116 OK 40 85 55 85 2.0-8.4 4740/2.1=32, 9789=20...(17) Violated in 10 structures by 0.55 A. Peak 9402 from aliabs.peaks (6.94, 1.03, 24.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 3.8-5.7 9398/2.1=87, 2.2/9401=61...(26) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 6.3-15.2 Violated in 5 structures by 0.21 A. Peak 9403 from aliabs.peaks (7.50, 1.03, 24.44 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.89: H TYR 70 + QD2 LEU 116 OK 89 99 90 100 3.4-7.4 9399/2.1=83...(21) Violated in 11 structures by 0.44 A. Peak 9409 from aliabs.peaks (4.61, 6.56, 118.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: HA PRO 129 + QE TYR 117 OK 83 83 100 100 1.8-6.7 2.3/10613=100...(11) HA ARG 124 - QE TYR 117 far 0 89 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 9410 from aliabs.peaks (0.59, 6.56, 118.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + QE TYR 117 OK 99 99 100 100 3.4-7.4 2.1/9571=100...(11) QD1 LEU 66 - QE TYR 117 far 5 99 5 - 8.2-11.4 Violated in 4 structures by 0.05 A. Peak 9411 from aliabs.peaks (0.40, 6.56, 118.44 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 132 + QE TYR 117 OK 98 98 100 100 2.8-5.3 2.1/4733=100...(12) HG3 LYS 123 - QE TYR 117 poor 20 99 20 - 4.7-13.6 Violated in 0 structures by 0.00 A. Peak 9415 from aliabs.peaks (2.73, 4.30, 66.72 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.81: HB3 CYS 121 + HA PRO 118 OK 63 81 85 92 2.4-7.4 1.8/10315=74...(3) HB3 GLU 120 + HA PRO 118 OK 47 100 95 49 3.6-6.3 4.6/9451=46, 4050/10315=6 HG3 MET 113 - HA PRO 118 lone 6 87 35 19 5.0-10.6 11596/9425=10...(3) HB3 TYR 70 - HA PRO 118 far 0 100 0 - 6.9-11.7 HB3 MET 46 - HA PRO 118 far 0 99 0 - 7.3-12.4 Violated in 3 structures by 0.02 A. Peak 9416 from aliabs.peaks (2.88, 4.30, 66.72 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.98: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 3.1-6.4 10240=97, 1.8/10241=75...(4) Violated in 4 structures by 0.09 A. Peak 9421 from aliabs.peaks (0.53, 3.10, 61.73 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.76: QD1 LEU 42 + HA TYR 119 OK 76 81 95 100 3.6-6.2 8150=54, 8148/3.0=51...(21) Violated in 3 structures by 0.10 A. Peak 9425 from aliabs.peaks (7.13, 4.30, 66.72 ppm; 5.33 A): 2 out of 2 assignments used, quality = 0.98: QD TYR 117 + HA PRO 118 OK 93 99 100 94 2.7-4.8 9443/9451=49...(13) QE PHE 45 + HA PRO 118 OK 68 87 80 98 4.2-8.2 9427/3.6=42, 9426/2.3=42...(15) Violated in 0 structures by 0.00 A. Peak 9428 from aliabs.peaks (7.12, 3.10, 61.73 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HA TYR 119 OK 98 98 100 100 2.0-4.8 2.2/9429=72...(20) QD TYR 117 - HA TYR 119 poor 18 89 20 - 3.3-7.1 Violated in 1 structures by 0.00 A. Peak 9429 from aliabs.peaks (7.00, 3.10, 61.73 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 45 + HA TYR 119 OK 100 100 100 100 2.5-4.5 2.2/9428=89...(16) QD PHE 38 - HA TYR 119 poor 18 60 30 - 5.5-11.3 Violated in 0 structures by 0.00 A. Peak 9435 from aliabs.peaks (0.86, 2.78, 38.09 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 42 + HB3 TYR 119 OK 99 99 100 100 3.9-7.7 3.2/11105=90, ~8149=87...(20) QG2 ILE 83 + HB3 ASN 84 OK 75 75 100 100 4.2-5.5 10037/3.0=100...(11) QD1 LEU 64 - HB3 TYR 119 far 0 99 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 9442 from aliabs.peaks (6.74, 4.16, 60.17 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 112 - HA GLU 120 lone 4 71 70 8 3.0-9.7 2237/3.8=3, 8489/2821=3 QE TYR 112 - HA PHE 38 far 0 32 0 - 7.6-16.1 Violated in 13 structures by 1.23 A. Peak 9444 from aliabs.peaks (7.14, 2.09, 34.87 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 45 + HG2 GLU 122 OK 73 73 100 100 2.6-5.7 9445/1.8=77...(19) QD TYR 117 - HG2 GLU 122 poor 9 100 25 34 5.4-11.0 9445/1.8=7, 9427/7465=6...(10) Violated in 8 structures by 0.19 A. Peak 9445 from aliabs.peaks (7.13, 2.01, 34.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.85: QE PHE 45 + HG3 GLU 122 OK 85 85 100 100 3.4-5.4 9444/1.8=69, 9446/3.0=64...(17) QD TYR 117 - HG3 GLU 122 poor 6 99 25 22 4.5-10.0 9444/1.8=12...(4) Violated in 3 structures by 0.05 A. Peak 9446 from aliabs.peaks (7.12, 1.53, 29.51 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HB2 GLU 122 OK 98 98 100 100 3.7-4.8 10321/1.8=82...(16) QD TYR 117 - HB2 GLU 122 poor 18 89 20 - 5.3-11.1 Violated in 0 structures by 0.00 A. Peak 9453 from aliabs.peaks (1.12, 2.09, 34.87 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG2 GLU 122 OK 100 100 100 100 3.4-5.7 1.8/9458=79, 3.0/9469=74...(37) Violated in 2 structures by 0.01 A. Peak 9454 from aliabs.peaks (0.37, 2.09, 34.87 ppm; 5.89 A): 2 out of 2 assignments used, quality = 0.89: HG3 LYS 123 + HG2 GLU 122 OK 85 85 100 100 1.9-7.2 2.9/9453=83, 2.9/9458=75...(35) QD2 LEU 42 + HG2 GLU 122 OK 26 81 65 49 4.5-8.6 11036/3.0=17...(8) Violated in 6 structures by 0.17 A. Peak 9455 from aliabs.peaks (1.11, 2.01, 34.87 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 123 + HG3 GLU 122 OK 100 100 100 100 1.9-5.3 9453/1.8=99, 2.9/9457=94...(35) Violated in 0 structures by 0.00 A. Peak 9456 from aliabs.peaks (1.20, 2.01, 34.87 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.78: HD3 LYS 123 + HG3 GLU 122 OK 78 78 100 100 1.9-5.7 2.9/9457=94, 9458/1.8=91...(35) QD1 LEU 26 - HG3 GLU 122 far 5 99 5 - 8.1-15.9 QD1 LEU 69 - HG3 GLU 122 far 0 73 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 9457 from aliabs.peaks (0.41, 2.01, 34.87 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.89: HG3 LYS 123 + HG3 GLU 122 OK 89 93 95 100 1.8-7.0 11034/3.0=69...(36) QD2 LEU 132 - HG3 GLU 122 far 10 100 10 - 5.1-9.8 Violated in 4 structures by 0.23 A. Peak 9458 from aliabs.peaks (1.22, 2.09, 34.87 ppm; 5.71 A): 1 out of 2 assignments used, quality = 0.97: HD3 LYS 123 + HG2 GLU 122 OK 97 97 100 100 3.4-5.8 1.8/9453=92, 3.0/9469=76...(38) QD1 LEU 26 - HG2 GLU 122 far 0 87 0 - 8.8-16.9 Violated in 3 structures by 0.01 A. Peak 9459 from aliabs.peaks (3.10, 2.01, 34.87 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HA TYR 119 + HG3 GLU 122 OK 99 99 100 100 1.7-5.4 4064/3.0=97, 4072/3.0=95...(18) HD3 ARG 49 + HG3 GLU 122 OK 35 85 65 64 5.4-11.4 9828/9445=46...(3) Violated in 0 structures by 0.00 A. Peak 9461 from aliabs.peaks (6.27, 2.35, 41.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.79: QE TYR 119 + HE2 LYS 123 OK 56 65 90 96 1.9-10.6 9462/1.8=72...(5) QE PHE 38 + HE2 LYS 123 OK 51 71 85 85 2.2-10.2 10332/3.0=41...(7) Violated in 0 structures by 0.00 A. Peak 9462 from aliabs.peaks (6.25, 2.64, 41.80 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 119 + HE3 LYS 123 OK 91 97 95 99 2.4-11.1 9434/4188=86...(6) HZ PHE 38 + HE3 LYS 123 OK 58 87 75 89 3.8-10.5 ~10332=34, 9463/4188=33...(7) Violated in 2 structures by 0.03 A. Peak 9463 from aliabs.peaks (6.25, 0.34, 22.91 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 119 + HG2 LYS 123 OK 94 99 95 100 1.9-8.6 9434=99, 2.2/11607=90...(9) HZ PHE 38 + HG2 LYS 123 OK 81 95 95 90 3.5-10.9 9464/1.8=36, ~10332=34...(9) Violated in 0 structures by 0.00 A. Peak 9464 from aliabs.peaks (6.25, 0.39, 22.91 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 119 + HG3 LYS 123 OK 99 99 100 100 1.8-7.7 9434/1.8=99...(7) HZ PHE 38 + HG3 LYS 123 OK 72 95 90 85 4.0-9.4 9463/1.8=39, ~10332=34...(6) Violated in 0 structures by 0.00 A. Peak 9465 from aliabs.peaks (0.73, 1.51, 31.59 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 9466 from aliabs.peaks (1.99, 0.34, 22.91 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + HG2 LYS 123 OK 97 100 100 97 6.3-7.8 7552/4.8=92, ~10671=39...(5) HG3 GLU 122 + HG2 LYS 123 OK 83 83 100 100 2.3-7.2 9468/4177=97...(35) QE MET 113 - HG2 LYS 123 far 0 97 0 - 8.6-14.1 Violated in 0 structures by 0.00 A. Peak 9468 from aliabs.peaks (1.98, 2.35, 41.80 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.59: HB3 GLU 122 + HE2 LYS 123 OK 59 65 90 100 2.1-7.6 3.0/9469=82...(33) HB2 LYS 34 - HE2 LYS 123 far 14 90 15 - 3.7-22.0 HB3 ARG 124 - HE2 LYS 123 far 0 92 0 - 7.0-9.2 QE MET 113 - HE2 LYS 123 far 0 68 0 - 9.5-15.9 Violated in 13 structures by 0.64 A. Peak 9469 from aliabs.peaks (2.06, 2.35, 41.80 ppm; 4.96 A): 0 out of 6 assignments used, quality = 0.00: HB3 LYS 34 - HE2 LYS 123 far 9 57 15 - 4.7-21.6 HA ARG 35 - HE2 LYS 123 far 5 98 5 - 6.2-18.5 HD2 ARG 49 - HE2 LYS 123 far 4 81 5 - 5.0-15.3 HB2 PRO 129 - HE2 LYS 123 far 0 68 0 - 7.4-15.0 HB2 PRO 33 - HE2 LYS 123 far 0 78 0 - 8.9-25.8 HG3 PRO 33 - HE2 LYS 123 far 0 65 0 - 9.4-27.0 Violated in 17 structures by 2.05 A. Peak 9470 from aliabs.peaks (1.97, 1.12, 27.29 ppm; 5.83 A): 1 out of 3 assignments used, quality = 0.81: HB3 GLU 122 + HD2 LYS 123 OK 81 90 90 100 1.8-7.5 3.0/9453=76, 9468/3.0=74...(47) HB3 ARG 124 - HD2 LYS 123 poor 14 68 55 37 5.9-8.8 ~10055=20, 9466/2.9=14 HB2 LYS 34 - HD2 LYS 123 lone 1 100 45 1 5.4-22.3 Violated in 7 structures by 0.47 A. Peak 9477 from aliabs.peaks (0.79, 3.32, 40.91 ppm; 3.92 A): 2 out of 7 assignments used, quality = 0.97: QD2 LEU 126 + HD2 ARG 124 OK 92 92 100 100 2.4-4.2 2.1/10254=65, 10682=56...(29) QG2 THR 74 + HD2 ARG 124 OK 69 99 75 93 2.4-7.4 10682=32, 9479/1.8=30...(13) QG2 VAL 73 - HD2 ARG 124 far 4 85 5 - 5.2-11.1 QD1 LEU 72 - HD2 ARG 124 far 4 78 5 - 5.4-11.2 QD2 LEU 72 - HD2 ARG 124 far 0 100 0 - 5.5-11.3 QD1 LEU 79 - HD2 ARG 124 far 0 99 0 - 7.3-11.1 QD2 LEU 95 - HD2 ARG 124 far 0 100 0 - 7.6-14.9 Violated in 0 structures by 0.00 A. Peak 9478 from aliabs.peaks (0.62, 3.32, 40.91 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.73: QD1 LEU 126 + HD2 ARG 124 OK 73 73 100 100 3.3-5.1 10254=61, 9480/1.8=59...(31) QD2 LEU 79 - HD2 ARG 124 far 14 95 15 - 5.7-10.8 QD1 LEU 66 - HD2 ARG 124 far 0 78 0 - 7.5-12.8 QD1 ILE 56 - HD2 ARG 124 far 0 71 0 - 8.4-15.9 QD1 LEU 132 - HD2 ARG 124 far 0 78 0 - 8.8-13.5 Violated in 8 structures by 0.10 A. Peak 9479 from aliabs.peaks (0.80, 3.22, 40.91 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 126 + HD3 ARG 124 OK 100 100 100 100 1.8-4.3 2.1/9480=62...(28) QG2 THR 74 + HD3 ARG 124 OK 81 100 85 95 1.7-7.0 9477/1.8=32, 10681=31...(15) QD2 LEU 72 - HD3 ARG 124 far 5 97 5 - 5.4-10.8 QG2 VAL 73 - HD3 ARG 124 far 3 60 5 - 5.0-9.7 QD1 LEU 79 - HD3 ARG 124 far 0 100 0 - 6.7-9.9 QD2 LEU 95 - HD3 ARG 124 far 0 100 0 - 7.7-14.5 HG LEU 42 - HD3 ARG 124 far 0 73 0 - 8.6-13.6 QD1 LEU 95 - HD3 ARG 124 far 0 63 0 - 8.7-15.1 Violated in 0 structures by 0.00 A. Peak 9480 from aliabs.peaks (0.65, 3.22, 40.91 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.2-4.6 10254/1.8=85...(29) QD2 LEU 79 - HD3 ARG 124 far 14 96 15 - 4.5-9.8 HB3 LEU 116 - HD3 ARG 124 far 0 73 0 - 6.3-11.8 QD2 LEU 64 - HD3 ARG 124 far 0 100 0 - 9.0-14.5 QD1 ILE 56 - HD3 ARG 124 far 0 100 0 - 9.4-16.9 Violated in 2 structures by 0.01 A. Peak 9481 from aliabs.peaks (0.80, 1.81, 31.29 ppm; 4.08 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 126 + HB2 ARG 124 OK 97 97 100 100 1.4-3.8 2.1/9482=55, ~9495=55...(38) QG2 THR 74 + HB2 ARG 124 OK 85 100 90 95 2.0-7.3 9484/1.8=34...(16) QG2 VAL 73 - HB2 ARG 124 far 0 73 0 - 6.0-9.8 QD1 LEU 79 - HB2 ARG 124 far 0 100 0 - 6.1-9.5 QD1 LEU 72 - HB2 ARG 124 far 0 65 0 - 6.7-11.4 QD2 LEU 72 - HB2 ARG 124 far 0 99 0 - 6.8-11.4 HG LEU 42 - HB2 ARG 124 far 0 60 0 - 8.2-12.7 QD2 LEU 95 - HB2 ARG 124 far 0 100 0 - 8.3-12.4 QG1 VAL 80 - HB2 ARG 124 far 0 97 0 - 9.7-13.6 QD1 ILE 136 - HB2 ARG 124 far 0 81 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 9482 from aliabs.peaks (0.65, 1.81, 31.29 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 126 + HB2 ARG 124 OK 100 100 100 100 1.8-4.5 9495/1.8=99...(36) QD2 LEU 79 + HB2 ARG 124 OK 27 95 55 51 5.0-8.7 8735/1.8=31...(6) HB3 LEU 116 - HB2 ARG 124 far 8 76 10 - 6.2-10.4 Violated in 0 structures by 0.00 A. Peak 9483 from aliabs.peaks (0.65, 1.99, 31.29 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 126 + HB3 ARG 124 OK 100 100 100 100 2.2-4.0 9495=100, 2.1/11081=78...(43) QD2 LEU 79 + HB3 ARG 124 OK 36 95 60 63 5.1-8.3 8735=27, 4295/11081=22...(8) HB3 LEU 116 - HB3 ARG 124 far 4 76 5 - 5.2-9.7 QD1 ILE 56 - HB3 ARG 124 far 0 100 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 9484 from aliabs.peaks (0.80, 1.99, 31.29 ppm; 4.15 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 126 + HB3 ARG 124 OK 97 97 100 100 1.5-3.4 2.1/9495=81...(36) QG2 THR 74 + HB3 ARG 124 OK 82 100 85 97 2.5-6.3 9481/1.8=37...(16) QG2 VAL 73 - HB3 ARG 124 far 0 73 0 - 6.0-9.7 QD1 LEU 79 - HB3 ARG 124 far 0 100 0 - 6.3-9.0 HG LEU 42 - HB3 ARG 124 far 0 60 0 - 6.5-12.0 QD1 LEU 72 - HB3 ARG 124 far 0 65 0 - 7.3-11.7 QD2 LEU 72 - HB3 ARG 124 far 0 99 0 - 7.8-11.4 QD2 LEU 95 - HB3 ARG 124 far 0 100 0 - 8.7-12.9 QD1 ILE 136 - HB3 ARG 124 far 0 81 0 - 9.5-12.6 QG1 VAL 80 - HB3 ARG 124 far 0 97 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 9485 from aliabs.peaks (0.90, 1.81, 31.29 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 80 - HB2 ARG 124 lone 1 100 25 2 7.1-11.1 QD2 LEU 29 - HB2 ARG 124 far 0 78 0 - 9.6-15.0 Violated in 20 structures by 1.78 A. Peak 9486 from aliabs.peaks (4.16, 3.32, 40.91 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HA LEU 126 + HD2 ARG 124 OK 99 99 100 100 5.5-8.1 4.0/10254=94...(10) HA3 GLY 125 + HD2 ARG 124 OK 81 100 100 81 4.3-8.0 ~7564=38, ~4249=32...(7) HA GLU 120 + HD2 ARG 124 OK 66 99 100 67 4.4-6.9 4299/10254=29...(8) HA CYS 121 + HD2 ARG 124 OK 46 85 95 57 1.8-8.9 9488/7555=38...(6) HA PHE 38 - HD2 ARG 124 far 5 95 5 - 8.3-17.3 HA LYS 76 - HD2 ARG 124 far 0 100 0 - 8.6-14.6 Violated in 0 structures by 0.00 A. Peak 9492 from aliabs.peaks (3.72, 0.65, 24.26 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HB THR 74 + QD1 LEU 126 OK 100 100 100 100 1.7-3.8 8605=74, 3.0/9493=57...(41) HA ILE 91 - QD1 LEU 126 far 0 100 0 - 7.6-10.4 HA LEU 108 - QD1 LEU 126 far 0 89 0 - 8.4-13.2 Violated in 2 structures by 0.01 A. Peak 9493 from aliabs.peaks (3.42, 0.65, 24.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA THR 74 + QD1 LEU 126 OK 100 100 100 100 1.8-4.0 8603=75, 3.0/9492=54...(44) HB3 TYR 112 - QD1 LEU 126 far 0 100 0 - 6.0-11.2 Violated in 1 structures by 0.02 A. Peak 9494 from aliabs.peaks (2.29, 0.65, 24.26 ppm; 3.69 A): 2 out of 7 assignments used, quality = 0.93: HG3 GLU 120 + QD1 LEU 126 OK 78 100 100 78 1.7-4.7 9989/2.1=21, 3.8/4299=15...(19) HG2 GLU 120 + QD1 LEU 126 OK 69 97 90 79 2.0-5.9 9989/2.1=18...(19) HG3 GLU 75 - QD1 LEU 126 far 10 100 10 - 4.1-7.6 HG3 GLU 81 - QD1 LEU 126 far 0 100 0 - 5.2-9.5 HB3 MET 113 - QD1 LEU 126 far 0 78 0 - 6.3-12.3 HG2 GLU 131 - QD1 LEU 126 far 0 85 0 - 6.8-10.9 HG2 GLU 90 - QD1 LEU 126 far 0 83 0 - 9.1-12.8 Violated in 2 structures by 0.07 A. Peak 9495 from aliabs.peaks (1.99, 0.65, 24.26 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.99: HB3 ARG 124 + QD1 LEU 126 OK 99 99 100 100 2.2-4.0 11081/2.1=57...(43) QE MET 113 - QD1 LEU 126 poor 17 85 20 - 4.5-10.3 HB3 GLU 75 - QD1 LEU 126 far 15 99 15 - 2.1-8.1 HG3 GLU 122 - QD1 LEU 126 far 0 63 0 - 6.8-10.2 HB2 LYS 34 - QD1 LEU 126 far 0 76 0 - 8.5-20.5 HB3 GLU 90 - QD1 LEU 126 far 0 85 0 - 9.2-13.3 HB2 GLN 111 - QD1 LEU 126 far 0 98 0 - 9.6-14.9 Violated in 5 structures by 0.05 A. Peak 9496 from aliabs.peaks (8.24, 0.65, 24.26 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: H THR 74 + QD1 LEU 126 OK 100 100 100 100 2.5-4.2 3.0/9493=85...(23) Violated in 0 structures by 0.00 A. Peak 9497 from aliabs.peaks (8.33, 0.65, 24.26 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.99: H GLY 78 + QD1 LEU 126 OK 99 99 100 100 3.0-5.2 3.0/10253=91...(24) H VAL 71 + QD1 LEU 126 OK 40 96 85 49 3.5-7.2 6755/8579=20, ~9955=11...(9) Violated in 0 structures by 0.00 A. Peak 9501 from aliabs.peaks (2.46, 3.84, 64.70 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + HB2 SER 127 OK 99 100 100 99 2.5-5.7 10288=64, 10396/7596=57...(11) HB3 GLU 131 + HB2 SER 127 OK 87 93 95 98 3.4-6.8 2.9/10288=52...(11) Violated in 3 structures by 0.04 A. Peak 9502 from aliabs.peaks (2.46, 4.00, 64.70 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.97: HG3 GLU 131 + HB3 SER 127 OK 85 100 85 100 3.6-6.9 10288/1.8=73...(10) HB3 GLU 131 + HB3 SER 127 OK 83 93 90 99 4.4-6.5 10394/7597=61, ~10288=46...(11) Violated in 3 structures by 0.10 A. Peak 9503 from aliabs.peaks (2.59, 5.28, 50.43 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.87: HB3 PRO 129 + HA ASN 128 OK 87 87 100 100 4.8-5.0 3.0/4347=99, 3.0/4349=99...(39) HB2 GLU 120 - HA ASN 128 lone 1 85 25 3 6.1-11.5 3.0/9504=1 Violated in 0 structures by 0.00 A. Peak 9504 from aliabs.peaks (2.26, 5.28, 50.43 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.4-4.8 9528=100, 2.3/4347=88...(34) HG3 GLU 120 - HA ASN 128 poor 15 60 25 - 5.0-10.7 HG2 GLU 120 - HA ASN 128 lone 2 76 35 6 4.9-9.6 4371/4.8=2, 4030/9503=2 HG2 GLU 131 - HA ASN 128 far 0 93 0 - 6.0-7.8 HB3 MET 113 - HA ASN 128 far 0 97 0 - 9.3-14.7 HG2 MET 113 - HA ASN 128 far 0 98 0 - 9.6-14.7 Violated in 17 structures by 0.11 A. Peak 9505 from aliabs.peaks (2.09, 5.28, 50.43 ppm; 5.82 A): 2 out of 5 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.5-5.8 1.8/9503=99, 3.0/4347=99...(31) HB2 GLU 131 + HA ASN 128 OK 100 100 100 100 4.8-6.8 9500/2.9=98, ~10394=70...(24) HG2 PRO 118 - HA ASN 128 poor 16 89 25 74 5.6-11.2 4384/9503=26...(6) HG2 GLU 122 - HA ASN 128 lone 2 100 35 5 4.5-11.0 HD2 ARG 49 - HA ASN 128 far 0 99 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 9506 from aliabs.peaks (3.93, 2.80, 39.64 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HB2 ASN 128 OK 98 98 100 100 2.0-3.3 1.8/9526=55...(53) HD3 PRO 129 + HB2 ASN 128 OK 92 92 100 100 3.5-4.5 9525/1.8=59, 9526=54...(51) Violated in 0 structures by 0.00 A. Peak 9507 from aliabs.peaks (3.94, 3.00, 39.64 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 129 + HB3 ASN 128 OK 97 97 100 100 2.9-3.8 9525=79, 1.8/10275=54...(47) HD2 PRO 129 + HB3 ASN 128 OK 93 93 100 100 1.8-2.6 1.8/9525=63, 10275=54...(47) Violated in 0 structures by 0.00 A. Peak 9515 from aliabs.peaks (2.08, 3.00, 39.64 ppm; 5.02 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 131 + HB3 ASN 128 OK 100 100 100 100 4.2-6.1 9500/7600=72...(30) HB2 PRO 129 + HB3 ASN 128 OK 99 99 100 100 5.7-6.3 2.3/9516=87, 3.0/9525=83...(41) HG2 GLU 122 - HB3 ASN 128 far 10 96 10 - 6.0-13.0 HG2 PRO 118 - HB3 ASN 128 far 3 68 5 - 6.4-12.1 HD2 ARG 49 - HB3 ASN 128 far 0 100 0 - 8.6-14.0 Violated in 7 structures by 0.07 A. Peak 9516 from aliabs.peaks (2.28, 3.00, 39.64 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.95: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 4.0-5.2 2.3/9525=78...(42) HG2 GLU 131 - HB3 ASN 128 far 5 100 5 - 5.8-7.6 HG2 GLU 120 - HB3 ASN 128 far 0 99 0 - 7.0-11.8 HG3 GLU 120 - HB3 ASN 128 far 0 95 0 - 7.2-12.8 Violated in 11 structures by 0.10 A. Peak 9517 from aliabs.peaks (2.46, 3.00, 39.64 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + HB3 ASN 128 OK 100 100 100 100 4.4-6.6 10396/7600=69...(26) HB3 GLU 131 + HB3 ASN 128 OK 93 93 100 100 3.2-4.7 4.0/10357=64...(33) Violated in 0 structures by 0.00 A. Peak 9518 from aliabs.peaks (2.45, 2.80, 39.64 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.99: HG3 GLU 131 + HB2 ASN 128 OK 97 97 100 100 3.1-5.0 10396/7599=55...(29) HB3 GLU 131 + HB2 ASN 128 OK 73 73 100 100 1.5-3.2 4.0/10359=42, ~9512=38...(35) HG2 GLN 133 - HB2 ASN 128 far 0 68 0 - 7.8-10.4 HG3 GLN 133 - HB2 ASN 128 far 0 65 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 9519 from aliabs.peaks (2.28, 2.80, 39.64 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.99: HG2 GLU 131 + HB2 ASN 128 OK 95 100 95 100 4.2-6.1 9511/7612=61...(25) HG3 PRO 129 + HB2 ASN 128 OK 90 90 100 100 3.6-5.7 9516/1.8=80, 2.3/9526=77...(46) HG2 GLU 120 - HB2 ASN 128 far 0 100 0 - 6.9-11.6 HG3 GLU 120 - HB2 ASN 128 far 0 97 0 - 7.2-12.4 Violated in 0 structures by 0.00 A. Peak 9520 from aliabs.peaks (0.90, 3.84, 64.70 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB2 SER 127 OK 100 100 100 100 1.9-3.8 8747=100, 9991/1.8=83...(20) QG2 ILE 136 - HB2 SER 127 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 9521 from aliabs.peaks (0.91, 4.00, 64.70 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 80 + HB3 SER 127 OK 100 100 100 100 2.6-4.5 9951=98, 8747/1.8=84...(15) Violated in 5 structures by 0.05 A. Peak 9525 from aliabs.peaks (2.97, 3.95, 50.80 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.76: HB3 ASN 128 + HD3 PRO 129 OK 76 76 100 100 2.9-3.8 1.8/9526=88, 4.8=84...(47) Violated in 0 structures by 0.00 A. Peak 9526 from aliabs.peaks (2.80, 3.95, 50.80 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASN 128 + HD3 PRO 129 OK 100 100 100 100 3.5-4.5 1.8/9525=87, 3.0/4349=69...(51) HB2 ASN 130 - HD3 PRO 129 far 0 78 0 - 6.6-7.5 HB3 TYR 119 - HD3 PRO 129 far 0 85 0 - 7.7-10.1 Violated in 13 structures by 0.12 A. Peak 9527 from aliabs.peaks (2.97, 2.26, 27.79 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.60: HB3 ASN 128 + HG3 PRO 129 OK 60 60 100 100 4.0-5.2 3.0/9528=100...(42) HB2 TYR 119 - HG3 PRO 129 far 6 57 10 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 9528 from aliabs.peaks (5.26, 2.26, 27.79 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.93: HA ASN 128 + HG3 PRO 129 OK 93 93 100 100 4.4-4.8 4347/2.3=93, 4349/2.3=92...(34) Violated in 0 structures by 0.00 A. Peak 9529 from aliabs.peaks (5.26, 2.17, 27.79 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.85: HA ASN 128 + HG2 PRO 129 OK 85 85 100 100 4.4-4.8 9528/1.8=99, ~9525=88...(38) Violated in 0 structures by 0.00 A. Peak 9530 from aliabs.peaks (6.55, 2.60, 31.98 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.89: QE TYR 117 + HB3 PRO 129 OK 89 99 90 100 2.7-8.1 10613/1.8=75...(8) Violated in 3 structures by 0.35 A. Peak 9531 from aliabs.peaks (6.55, 2.17, 27.79 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.80: QE TYR 117 + HG2 PRO 129 OK 80 95 85 100 4.4-9.7 9532/1.8=89, 9530/2.3=84...(7) HZ3 TRP 88 - HB3 LYS 86 far 0 38 0 - 9.8-11.7 Violated in 7 structures by 0.58 A. Peak 9532 from aliabs.peaks (6.56, 2.26, 27.79 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.90: QE TYR 117 + HG3 PRO 129 OK 90 100 90 100 3.9-9.0 9531/1.8=87, 9530/2.3=84...(8) Violated in 8 structures by 0.49 A. Peak 9539 from aliabs.peaks (2.44, 2.82, 37.39 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.75: HG3 GLU 131 + HB2 ASN 130 OK 60 81 75 100 4.8-8.4 2.9/9541=72, 5.0/4423=58...(17) HG2 GLN 133 + HB2 ASN 130 OK 36 92 40 98 5.1-7.5 8179/3.0=80...(10) HG3 GLN 133 - HB2 ASN 130 far 5 90 5 - 6.5-8.3 HB3 PRO 118 - HB2 ASN 130 far 4 81 5 - 6.4-11.0 Violated in 17 structures by 0.57 A. Peak 9540 from aliabs.peaks (2.26, 2.82, 37.39 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: HG3 PRO 129 + HB2 ASN 130 OK 100 100 100 100 4.3-6.2 7620/4417=97...(11) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 5.1-7.9 2.9/9541=98, ~9566=90...(18) HB3 MET 113 - HB2 ASN 130 far 0 98 0 - 9.5-13.5 HG2 MET 113 - HB2 ASN 130 far 0 97 0 - 9.7-14.4 HG3 GLU 120 - HB2 ASN 130 far 0 65 0 - 9.8-15.8 HG2 GLU 120 - HB2 ASN 130 far 0 81 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 9541 from aliabs.peaks (2.11, 2.82, 37.39 ppm; 5.95 A): 2 out of 5 assignments used, quality = 0.92: HB2 PRO 129 + HB2 ASN 130 OK 73 73 100 100 5.1-5.9 4.1/4417=92...(10) HB2 GLU 131 + HB2 ASN 130 OK 71 71 100 100 4.9-6.8 ~9569=90, 4.0/4423=89...(17) HG2 PRO 118 - HB2 ASN 130 poor 18 100 30 62 6.3-11.8 ~9542=23, 7617/4417=16...(8) HG2 GLU 122 - HB2 ASN 130 far 0 87 0 - 8.0-16.6 HD2 ARG 49 - HB2 ASN 130 far 0 60 0 - 8.3-12.6 Violated in 0 structures by 0.00 A. Peak 9542 from aliabs.peaks (2.44, 2.94, 37.39 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.36: HG3 GLU 131 + HB3 ASN 130 OK 36 90 40 100 5.9-8.1 2.9/9569=76...(14) HB3 PRO 118 - HB3 ASN 130 poor 16 68 65 37 5.4-9.7 9545/7625=12...(5) HG2 GLN 133 - HB3 ASN 130 far 12 83 15 - 5.3-7.9 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 6.7-8.9 QE MET 46 - HB3 ASN 130 far 0 85 0 - 9.5-14.4 Violated in 20 structures by 1.68 A. Peak 9543 from aliabs.peaks (2.27, 2.94, 37.39 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 131 + HB3 ASN 130 OK 100 100 100 100 6.3-7.7 5.0/7646=92, 2.9/9569=89...(14) HG3 PRO 129 + HB3 ASN 130 OK 98 98 100 100 3.0-5.0 7620/7625=97...(15) HG2 GLU 120 - HB3 ASN 130 far 0 97 0 - 9.1-14.6 HG3 GLU 120 - HB3 ASN 130 far 0 89 0 - 9.2-14.5 HB3 MET 113 - HB3 ASN 130 far 0 100 0 - 9.7-13.6 HG2 MET 113 - HB3 ASN 130 far 0 81 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 9544 from aliabs.peaks (2.11, 2.94, 37.39 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.99: HB2 PRO 129 + HB3 ASN 130 OK 85 85 100 100 3.8-4.7 4.1/7625=100...(14) HB2 GLU 131 + HB3 ASN 130 OK 83 83 100 100 5.8-6.6 9541/1.8=100...(17) HG2 PRO 118 + HB3 ASN 130 OK 51 100 85 60 5.8-10.7 2.3/9542=31...(5) HG2 GLU 122 - HB3 ASN 130 poor 19 95 20 - 6.8-15.2 HD2 ARG 49 - HB3 ASN 130 far 11 73 15 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 9554 from aliabs.peaks (0.80, 4.14, 58.26 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 80 + HA GLU 131 OK 99 99 100 100 3.6-4.6 8759/3.0=86, 2.1/9555=81...(26) QD1 ILE 136 - HA GLU 131 poor 18 71 25 - 6.1-7.6 QD1 LEU 79 - HA GLU 131 far 0 100 0 - 6.5-10.4 QD2 LEU 126 - HA GLU 131 far 0 99 0 - 8.0-12.7 QG2 THR 74 - HA GLU 131 far 0 100 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 9555 from aliabs.peaks (0.90, 4.14, 58.26 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 80 + HA GLU 131 OK 97 97 100 100 3.5-4.4 2.1/9554=89, 8752/3.0=87...(23) QG2 ILE 136 - HA GLU 131 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 9556 from aliabs.peaks (1.51, 2.47, 30.00 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: QB ALA 134 + HB3 GLU 131 OK 73 73 100 100 4.8-5.5 9550/4447=94...(11) Violated in 0 structures by 0.00 A. Peak 9557 from aliabs.peaks (0.80, 2.47, 30.00 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 4.0-4.9 10290/1.8=100...(31) QD1 ILE 136 + HB3 GLU 131 OK 31 68 85 53 7.0-8.4 9689/9556=28...(4) QD1 LEU 79 + HB3 GLU 131 OK 29 100 50 58 6.1-10.1 2428/9558=29...(10) QD2 LEU 126 - HB3 GLU 131 far 15 100 15 - 6.2-10.7 QG2 THR 74 - HB3 GLU 131 far 10 100 10 - 7.0-11.8 Violated in 0 structures by 0.00 A. Peak 9558 from aliabs.peaks (0.91, 2.47, 30.00 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HB3 GLU 131 OK 100 100 100 100 3.3-3.9 2.1/9557=100...(39) QG2 ILE 136 - HB3 GLU 131 far 0 95 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9559 from aliabs.peaks (0.79, 2.27, 36.81 ppm; 5.02 A): 11 out of 37 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 131 OK 83 83 100 100 1.7-3.9 2.1/8751=74, 8759/2.9=67...(27) QD2 LEU 126 + HG2 GLU 120 OK 71 73 100 98 1.8-5.5 2.1/9494=50, ~9494=41...(19) QD2 LEU 72 + HG3 GLU 75 OK 68 68 100 100 2.3-5.9 11609/3.0=83, ~8637=57...(24) QD2 LEU 126 + HG3 GLU 120 OK 55 56 100 98 2.8-4.8 2.1/9494=44, ~9494=38...(20) QD1 LEU 72 + HG3 GLU 75 OK 55 55 100 100 2.2-5.1 ~11609=56, 10171/8512=49...(28) QG2 THR 74 + HG3 GLU 75 OK 50 60 85 98 3.4-6.6 4.3/6798=66, 9968/3.9=46...(19) QG2 VAL 73 + HG3 GLU 75 OK 43 59 90 81 5.2-6.7 8593/8644=30...(16) QG2 THR 74 + HG2 GLU 120 OK 42 85 85 58 1.9-7.5 4311/9494=16...(17) QG2 THR 74 + HG3 GLU 120 OK 35 68 90 57 1.7-7.0 4311/9494=14...(18) QD1 LEU 79 + HG2 GLU 120 OK 30 86 95 36 4.2-7.3 2402/9494=8, 9438/4.9=7...(12) QD1 LEU 79 + HG3 GLU 120 OK 23 69 95 35 3.8-7.0 9438/4.9=7, 2402/9494=7...(12) QD1 ILE 136 - HG2 GLU 131 poor 19 97 45 43 5.9-8.5 9663/7663=18...(4) QG2 VAL 73 - HG2 GLU 120 far 13 83 15 - 5.5-9.4 QD1 LEU 79 - HG2 GLU 131 poor 9 96 25 38 4.5-10.0 2428/8751=15...(8) QD2 LEU 126 - HG3 GLU 75 far 5 50 10 - 5.8-9.4 QD2 LEU 126 - HG2 GLU 131 far 4 83 5 - 6.0-11.7 QD2 LEU 72 - HG3 GLU 120 far 4 76 5 - 6.4-13.3 QD1 ILE 136 - HG3 GLU 120 far 4 70 5 - 5.9-10.2 QD2 LEU 95 - HG3 GLU 75 far 3 64 5 - 6.2-11.5 QD1 LEU 72 - HG3 GLU 120 far 3 62 5 - 6.3-12.6 QG1 VAL 80 - HG3 GLU 120 far 3 56 5 - 6.3-10.3 QG2 VAL 73 - HG3 GLU 120 lone 2 66 65 4 4.4-9.0 8576/3.0=2 QD1 ILE 136 - HG2 GLU 120 far 0 87 0 - 6.6-11.2 QD1 LEU 79 - HG3 GLU 75 far 0 61 0 - 7.1-10.5 QD1 LEU 72 - HG2 GLU 120 far 0 78 0 - 7.2-13.5 QG1 VAL 80 - HG2 GLU 120 far 0 73 0 - 7.3-11.2 QD2 LEU 95 - HG3 GLU 120 far 0 71 0 - 7.4-12.9 QD2 LEU 72 - HG2 GLU 120 far 0 93 0 - 7.6-14.2 QD2 LEU 108 - HG3 GLU 75 far 0 36 0 - 7.6-11.5 QG2 THR 74 - HG2 GLU 131 far 0 95 0 - 7.7-12.7 QD1 LEU 108 - HG3 GLU 75 far 0 46 0 - 8.5-11.8 QD2 LEU 95 - HG2 GLU 120 far 0 88 0 - 8.5-13.8 QD2 LEU 108 - HG3 GLU 120 far 0 41 0 - 8.6-13.5 QD2 LEU 108 - HG2 GLU 120 far 0 54 0 - 9.1-13.8 QG2 VAL 73 - HG2 GLU 131 far 0 93 0 - 9.6-12.6 QD1 ILE 136 - HG3 GLU 142 far 0 81 0 - 9.7-13.1 QD1 LEU 108 - HG3 GLU 120 far 0 53 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 9560 from aliabs.peaks (0.89, 2.27, 36.81 ppm; 6.80 A): 1 out of 17 assignments used, quality = 0.92: QG2 VAL 80 + HG2 GLU 131 OK 92 92 100 100 1.5-4.4 9563/1.8=92, ~8759=91...(30) QG2 ILE 136 - HG3 GLU 142 far 13 87 15 - 7.0-10.6 QG2 VAL 80 - HG2 GLU 120 lone 9 82 95 12 4.8-8.7 9952/4371=4, 8751/1.8=2, 8751=2 QG2 ILE 83 - HG2 GLU 131 lone 7 68 85 13 6.3-9.2 10017/9927=10 QG2 VAL 80 - HG3 GLU 120 lone 6 65 100 10 3.7-7.9 9952/11001=2, 8751/1.8=2, 8751=2 QG2 ILE 83 - HG3 GLU 142 far 3 53 5 - 8.3-13.3 HB3 LEU 42 - HG3 GLU 120 far 3 53 5 - 7.7-13.5 HB3 LEU 42 - HG2 GLU 120 far 0 68 0 - 8.6-14.2 QG2 ILE 83 - HG3 GLU 120 far 0 45 0 - 8.6-12.3 QG2 ILE 136 - HG2 GLU 131 far 0 100 0 - 8.8-10.5 QG2 ILE 136 - HG3 GLU 120 far 0 76 0 - 9.1-13.1 QD1 LEU 97 - HG3 GLU 75 far 0 68 0 - 9.1-13.4 QG2 ILE 101 - HG3 GLU 142 far 0 87 0 - 9.2-20.9 QD1 LEU 64 - HG3 GLU 75 far 0 45 0 - 9.3-11.9 QD1 LEU 64 - HG3 GLU 120 far 0 51 0 - 9.3-14.3 QG2 ILE 83 - HG2 GLU 120 far 0 59 0 - 9.3-13.4 QG2 ILE 136 - HG2 GLU 120 far 0 93 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 9561 from aliabs.peaks (1.48, 2.46, 36.81 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 134 + HG3 GLU 131 OK 100 100 100 100 3.8-5.4 9639/1.8=97...(10) HG LEU 126 - HG3 GLU 131 far 4 81 5 - 6.4-11.9 Violated in 11 structures by 0.12 A. Peak 9562 from aliabs.peaks (0.81, 2.46, 36.81 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.5-4.7 8759/2.9=91, 9557/2.9=80...(30) QD1 LEU 79 - HG3 GLU 131 poor 14 99 30 49 4.1-10.6 2428/9563=25...(9) QD2 LEU 126 - HG3 GLU 131 far 5 100 5 - 4.8-11.4 QG2 THR 74 - HG3 GLU 131 far 0 99 0 - 7.1-12.5 Violated in 0 structures by 0.00 A. Peak 9563 from aliabs.peaks (0.90, 2.46, 36.81 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HG3 GLU 131 OK 100 100 100 100 1.8-4.8 8752/2.9=88, 8751/1.8=79...(32) QG2 ILE 136 - HG3 GLU 131 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 9565 from aliabs.peaks (2.80, 2.46, 36.81 ppm; 5.49 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 128 + HG3 GLU 131 OK 100 100 100 100 3.1-5.0 7599/10396=77...(30) HB2 ASN 130 + HG3 GLU 131 OK 63 78 80 100 4.8-8.4 1.8/9566=87, 4.7/4461=78...(18) HB3 ASN 84 - HG3 GLU 131 far 0 99 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 9566 from aliabs.peaks (2.96, 2.46, 36.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.9-8.1 9569/2.9=99, 4.7/4461=96...(14) Violated in 8 structures by 0.24 A. Peak 9567 from aliabs.peaks (2.75, 2.27, 36.81 ppm; 6.80 A): 6 out of 27 assignments used, quality = 0.99: HE2 LYS 76 + HG3 GLU 75 OK 67 68 100 98 5.3-7.9 7.4/6810=50, ~8635=35...(15) HE3 LYS 76 + HG3 GLU 75 OK 64 65 100 98 5.1-7.8 7.4/6810=50, ~8635=35...(16) HB3 GLU 120 + HG2 GLU 120 OK 54 54 100 100 2.5-3.0 3.0=100 HB3 TYR 70 + HG2 GLU 120 OK 47 61 85 90 2.7-10.0 ~2065=34, ~2065=33...(12) HB3 GLU 120 + HG3 GLU 120 OK 41 41 100 100 2.2-3.0 3.0=100 HB3 TYR 70 + HG3 GLU 120 OK 36 47 85 89 1.4-10.1 ~2065=34, ~2065=33...(12) HB3 TYR 119 - HG2 GLU 120 poor 20 54 95 39 4.7-8.3 11093/10697=26...(4) HG3 MET 113 - HG2 GLU 120 far 14 92 15 - 7.2-13.4 HE3 LYS 76 - HG3 GLU 120 far 7 73 10 - 7.0-15.2 HB3 TYR 119 - HG3 GLU 120 lone 7 41 95 17 6.0-8.7 796/3.8=8, 2568/7498=5 HG3 MET 113 - HG2 GLU 131 far 5 100 5 - 8.3-12.6 HB2 ASN 84 - HG2 GLU 131 poor 5 60 35 22 6.8-10.9 8757/9559=17, 10043/9927=3 HE3 LYS 76 - HG2 GLU 120 far 5 90 5 - 8.3-16.7 HB2 PHE 38 - HG2 GLU 120 far 4 85 5 - 6.0-16.0 HB2 PHE 38 - HG3 GLU 120 far 3 68 5 - 5.5-14.8 HB3 GLU 120 - HG2 GLU 131 far 3 63 5 - 8.1-15.0 HG3 MET 113 - HG3 GLU 120 lone 3 75 40 9 6.3-12.7 8543/9559=2, ~4025=1 HB3 TYR 70 - HG3 GLU 75 far 2 41 5 - 8.0-10.7 HB3 GLU 120 - HG3 GLU 75 far 2 36 5 - 7.5-12.9 HE2 LYS 76 - HG3 GLU 120 far 0 76 0 - 8.6-16.1 HE2 LYS 114 - HG3 GLU 120 far 0 71 0 - 8.6-16.8 HB3 MET 46 - HG3 GLU 120 far 0 39 0 - 8.7-14.8 HB3 MET 46 - HG2 GLU 120 far 0 51 0 - 9.1-14.9 HB3 ASP 137 - HG3 GLU 142 far 0 86 0 - 9.2-12.5 HB3 ASP 137 - HG2 GLU 131 far 0 100 0 - 9.2-11.0 HE2 LYS 114 - HG2 GLU 120 far 0 88 0 - 9.7-16.6 HE2 LYS 76 - HG2 GLU 120 far 0 93 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 9569 from aliabs.peaks (2.95, 2.47, 30.00 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.8-5.6 7646/4447=54, 9542=53...(20) Violated in 20 structures by 0.91 A. Peak 9570 from aliabs.peaks (7.16, 0.41, 25.33 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 117 + QD2 LEU 132 OK 81 81 100 100 1.5-3.9 2.2/9571=85...(20) QE TYR 115 - QD2 LEU 132 far 0 90 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 9571 from aliabs.peaks (6.57, 0.41, 25.33 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 117 + QD2 LEU 132 OK 94 100 95 100 2.8-5.3 2.2/9570=59, 9411=53...(12) Violated in 4 structures by 0.27 A. Peak 9572 from aliabs.peaks (3.83, 0.41, 25.33 ppm; 4.66 A): 4 out of 6 assignments used, quality = 1.00: HA GLN 133 + QD2 LEU 132 OK 99 99 100 100 4.2-5.5 9618/9686=81...(24) HD2 PRO 118 + QD2 LEU 132 OK 79 81 100 98 1.7-5.3 4.6/9570=53, 1.8/4503=44...(23) HA THR 110 + QD2 LEU 132 OK 47 89 55 95 5.2-7.7 9280/9330=68...(11) HB2 SER 127 + QD2 LEU 132 OK 36 97 45 83 4.9-7.2 8747/9596=72...(4) HA LEU 66 - QD2 LEU 132 far 0 100 0 - 8.5-9.9 HA GLN 47 - QD2 LEU 132 far 0 63 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 9573 from aliabs.peaks (3.15, 0.41, 25.33 ppm; 5.63 A): 3 out of 4 assignments used, quality = 0.99: HA LEU 79 + QD2 LEU 132 OK 94 95 100 100 4.1-5.7 3.8/8738=92...(16) HA VAL 80 + QD2 LEU 132 OK 81 81 100 100 3.8-5.3 3.2/9596=97, ~8755=78...(38) HB2 TYR 70 + QD2 LEU 132 OK 27 100 85 32 5.1-9.5 2390/8738=18...(5) HB3 PHE 106 - QD2 LEU 132 far 0 57 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 9575 from aliabs.peaks (2.73, 0.41, 25.33 ppm; 4.36 A): 1 out of 10 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.6-4.6 9328=89, 3.3/9330=86...(34) HE2 LYS 114 - QD2 LEU 132 poor 19 63 40 74 4.4-9.2 3727/9330=25...(11) HB3 TYR 70 - QD2 LEU 132 far 15 99 15 - 5.1-8.5 HB3 GLU 120 - QD2 LEU 132 lone 9 97 90 10 2.3-6.3 4023/10368=5...(3) HB3 CYS 121 - QD2 LEU 132 lone 1 68 35 3 2.1-8.5 4.7/9452=3 HB3 MET 46 - QD2 LEU 132 far 0 97 0 - 7.3-10.4 HE3 LYS 76 - QD2 LEU 132 far 0 68 0 - 7.5-12.3 HB2 ASN 84 - QD2 LEU 132 far 0 97 0 - 8.2-11.0 HB3 ASP 137 - QD2 LEU 132 far 0 76 0 - 8.2-9.7 HE2 LYS 76 - QD2 LEU 132 far 0 81 0 - 8.7-12.9 Violated in 1 structures by 0.01 A. Peak 9576 from aliabs.peaks (2.25, 0.41, 25.33 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 113 + QD2 LEU 132 OK 100 100 100 100 1.5-4.8 9325=77, 3.3/9330=73...(32) HB3 MET 113 + QD2 LEU 132 OK 80 85 95 100 1.6-5.4 1.8/10301=64...(23) HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 5.4-8.2 HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 6.1-8.1 Violated in 1 structures by 0.02 A. Peak 9577 from aliabs.peaks (1.99, 0.41, 25.33 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.96: QE MET 113 + QD2 LEU 132 OK 96 96 100 100 1.4-3.6 9330=93, 9329/2.1=66...(27) HG3 GLU 122 - QD2 LEU 132 far 0 81 0 - 5.1-9.8 HB3 ARG 124 - QD2 LEU 132 far 0 100 0 - 5.6-9.4 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 7.2-9.7 QE MET 59 - QD2 LEU 132 far 0 90 0 - 9.0-11.9 Violated in 2 structures by 0.02 A. Peak 9578 from aliabs.peaks (2.26, 0.60, 23.67 ppm; 4.93 A): 3 out of 5 assignments used, quality = 1.00: HG2 MET 113 + QD1 LEU 132 OK 99 99 100 100 2.1-5.2 3.3/9329=93, 9325/2.1=90...(33) HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 1.7-5.4 4.2/9329=82, 9324/2.1=72...(27) HG2 GLU 131 + QD1 LEU 132 OK 68 89 85 90 4.5-7.4 8751/8755=65...(13) HG2 GLU 120 - QD1 LEU 132 poor 17 68 25 - 5.0-9.6 HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 9581 from aliabs.peaks (3.13, 0.60, 23.67 ppm; 4.03 A): 3 out of 9 assignments used, quality = 1.00: HA VAL 80 + QD1 LEU 132 OK 100 100 100 100 1.8-3.8 9983=82, 2426/8755=80...(38) HA LEU 79 + QD1 LEU 132 OK 85 98 90 97 3.9-5.9 4.8/9983=36...(18) HD2 ARG 109 + QD1 LEU 132 OK 55 87 85 74 2.8-5.8 9338/9329=21...(12) HD3 ARG 145 - QD1 LEU 132 far 0 93 0 - 5.5-19.5 HD2 ARG 145 - QD1 LEU 132 far 0 92 0 - 6.3-19.2 HB2 TYR 70 - QD1 LEU 132 far 0 89 0 - 6.5-10.8 HA TYR 119 - QD1 LEU 132 far 0 68 0 - 7.3-10.3 HA ALA 105 - QD1 LEU 132 far 0 68 0 - 8.3-10.5 HB3 PHE 106 - QD1 LEU 132 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 9582 from aliabs.peaks (3.72, 0.60, 23.67 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.90: HA ILE 136 + QD1 LEU 132 OK 90 90 100 100 4.1-5.0 9681=85, 4636/9685=85...(20) HA LEU 108 - QD1 LEU 132 far 0 97 0 - 7.4-9.4 HB THR 74 - QD1 LEU 132 far 0 98 0 - 8.1-10.5 HA THR 107 - QD1 LEU 132 far 0 96 0 - 8.2-10.8 Violated in 1 structures by 0.00 A. Peak 9583 from aliabs.peaks (3.84, 0.60, 23.67 ppm; 4.70 A): 4 out of 5 assignments used, quality = 1.00: HA GLN 133 + QD1 LEU 132 OK 100 100 100 100 2.0-4.7 9620=98, 9618/9685=88...(29) HA THR 110 + QD1 LEU 132 OK 48 65 90 82 4.5-7.1 9280/9329=42...(11) HB2 SER 127 + QD1 LEU 132 OK 43 100 45 95 4.6-7.2 8747/8755=86...(7) HD2 PRO 118 + QD1 LEU 132 OK 24 97 25 98 3.5-7.9 4.6/10415=32, ~4503=32...(25) HA LEU 66 - QD1 LEU 132 far 0 99 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 9584 from aliabs.peaks (4.62, 1.94, 40.08 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 129 + HB3 LEU 132 OK 97 97 100 100 2.4-5.0 9591/3.2=100...(13) Violated in 0 structures by 0.00 A. Peak 9585 from aliabs.peaks (4.61, 1.26, 40.08 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.85: HA PRO 129 + HB2 LEU 132 OK 85 85 100 100 2.2-5.1 9591/3.2=87...(12) Violated in 0 structures by 0.00 A. Peak 9587 from aliabs.peaks (4.59, 4.08, 57.69 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: HA ASN 130 + HA LEU 132 OK 92 92 100 100 6.1-6.7 7658/2.8=92, 7674/3.6=92...(10) HA LEU 97 - HA LEU 26 far 2 33 5 - 6.6-14.8 HA HIS 10 - HA LEU 26 far 0 56 0 - 9.7-26.3 Violated in 0 structures by 0.00 A. Peak 9591 from aliabs.peaks (4.60, 0.41, 25.33 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 124 - QD2 LEU 132 far 0 65 0 - 7.7-11.6 Violated in 20 structures by 5.76 A. Peak 9593 from aliabs.peaks (0.89, 1.26, 40.08 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.83: QG2 VAL 80 + HB2 LEU 132 OK 83 83 100 100 1.5-3.3 9594/1.8=80, 8754=74...(36) QG2 ILE 83 - HB2 LEU 132 far 12 81 15 - 5.7-7.7 QG2 ILE 136 - HB2 LEU 132 far 10 99 10 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 9594 from aliabs.peaks (0.89, 1.94, 40.08 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 80 + HB3 LEU 132 OK 93 93 100 100 1.8-3.9 9947=90, 8754/1.8=88...(38) QG2 ILE 136 - HB3 LEU 132 far 10 100 10 - 5.6-7.8 QG2 ILE 83 - HB3 LEU 132 far 7 65 10 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 9595 from aliabs.peaks (0.77, 0.41, 25.33 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.98: QD1 ILE 136 + QD2 LEU 132 OK 98 98 100 100 2.3-3.3 9686=97, 9685/2.1=74...(41) QG2 VAL 73 - QD2 LEU 132 far 0 99 0 - 5.0-6.4 QD2 LEU 108 - QD2 LEU 132 far 0 99 0 - 5.7-9.1 QD1 LEU 108 - QD2 LEU 132 far 0 100 0 - 6.9-9.8 QD2 LEU 72 - QD2 LEU 132 far 0 73 0 - 8.2-11.1 QD1 LEU 72 - QD2 LEU 132 far 0 100 0 - 9.2-11.1 Violated in 1 structures by 0.00 A. Peak 9596 from aliabs.peaks (0.90, 0.41, 25.33 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 80 + QD2 LEU 132 OK 100 100 100 100 2.7-4.0 8756=92, 8755/2.1=79...(37) QG2 ILE 136 - QD2 LEU 132 far 5 98 5 - 4.8-5.8 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 7.0-9.6 QD1 LEU 97 - QD2 LEU 132 far 0 99 0 - 9.1-13.4 QG2 ILE 56 - QD2 LEU 132 far 0 95 0 - 9.4-11.6 Violated in 9 structures by 0.10 A. Peak 9597 from aliabs.peaks (0.10, 0.60, 23.67 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.67: QG1 VAL 73 + QD1 LEU 132 OK 67 68 100 99 3.9-5.5 10019/10004=90...(13) Violated in 0 structures by 0.00 A. Peak 9598 from aliabs.peaks (0.12, 0.41, 25.33 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QD2 LEU 132 OK 99 99 100 99 3.9-5.4 8739/8738=75...(13) Violated in 0 structures by 0.00 A. Peak 9599 from aliabs.peaks (1.54, 0.41, 25.33 ppm; 4.12 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 79 + QD2 LEU 132 OK 100 100 100 100 1.6-4.2 3.1/8738=72...(33) QB ALA 135 + QD2 LEU 132 OK 99 99 100 100 4.7-5.6 10318=96, 9628/2.1=92...(26) HG2 ARG 109 - QD2 LEU 132 far 4 89 5 - 4.9-9.0 HB2 LEU 126 - QD2 LEU 132 far 0 76 0 - 5.9-10.0 HB2 GLU 122 - QD2 LEU 132 far 0 90 0 - 6.5-11.1 HG2 ARG 145 - QD2 LEU 132 far 0 81 0 - 8.2-19.5 HD2 LYS 76 - QD2 LEU 132 far 0 100 0 - 8.3-12.8 HG3 ARG 145 - QD2 LEU 132 far 0 81 0 - 8.7-19.0 HG3 LYS 76 - QD2 LEU 132 far 0 96 0 - 9.1-11.1 HG3 LYS 85 - QD2 LEU 132 far 0 90 0 - 9.1-11.3 HG3 PRO 57 - QD2 LEU 132 far 0 68 0 - 9.9-12.5 HD2 LYS 85 - QD2 LEU 132 far 0 81 0 - 9.9-12.8 Violated in 1 structures by 0.00 A. Peak 9600 from aliabs.peaks (0.90, 0.60, 23.67 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 80 + QD1 LEU 132 OK 100 100 100 100 1.8-3.2 8755=100, 9596/2.1=53...(34) QG2 ILE 136 + QD1 LEU 132 OK 93 98 95 100 3.9-4.7 4617/9685=58, 9683=49...(35) HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 6.8-9.2 QD1 LEU 97 - QD1 LEU 132 far 0 99 0 - 9.4-12.7 Violated in 3 structures by 0.01 A. Peak 9602 from aliabs.peaks (4.19, 2.42, 33.16 ppm; 3.97 A): 4 out of 10 assignments used, quality = 0.91: HA ALA 134 + HG3 GLN 133 OK 66 83 80 100 3.4-6.5 ~9638=36, 2.8/4566=31...(27) HA ALA 134 + HG2 GLN 133 OK 58 83 70 100 4.1-6.7 ~9638=36, 2.8/4557=31...(26) HA PHE 45 + HG2 GLN 47 OK 24 68 50 72 4.2-6.7 6431/4.9=23, 4.9/9794=16...(16) HA PHE 45 + HG3 GLN 47 OK 22 68 45 72 4.3-7.2 6431/4.9=23, 4.9/9794=14...(17) HA PHE 43 - HG2 GLN 47 far 5 98 5 - 4.7-8.8 HA PHE 43 - HG3 GLN 47 far 5 98 5 - 5.1-8.6 HA LEU 64 - HG3 GLN 25 far 2 46 5 - 4.7-12.1 HA PHE 67 - HG3 GLN 25 far 0 50 0 - 5.8-11.5 HA PHE 38 - HG3 GLN 25 far 0 33 0 - 9.1-15.4 HA PHE 43 - HG3 GLN 25 far 0 53 0 - 9.9-18.3 Violated in 6 structures by 0.09 A. Peak 9613 from aliabs.peaks (1.66, 3.84, 58.15 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 3.1-5.3 2.1/9618=89, 2.3/9617=81...(17) HG2 ARG 140 - HA GLN 133 poor 20 99 20 - 5.4-7.4 HB2 ARG 145 - HA GLN 133 far 0 99 0 - 7.7-17.7 HB2 LYS 114 - HA GLN 133 far 0 97 0 - 8.7-11.2 HG3 ARG 141 - HA GLN 133 far 0 78 0 - 9.7-14.0 Violated in 13 structures by 0.22 A. Peak 9614 from aliabs.peaks (1.49, 3.84, 58.15 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 134 + HA GLN 133 OK 100 100 100 100 5.0-5.0 11045=97, 7723/7715=89...(23) HD3 LYS 114 - HA GLN 133 far 0 100 0 - 6.3-13.1 Violated in 20 structures by 0.37 A. Peak 9615 from aliabs.peaks (1.16, 3.84, 58.15 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 69 - HA GLN 133 far 0 89 0 - 9.9-13.6 Violated in 20 structures by 4.48 A. Peak 9616 from aliabs.peaks (0.98, 3.84, 58.15 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.78: HG12 ILE 136 + HA GLN 133 OK 78 78 100 100 3.7-5.0 2.1/9618=93, 2.3/9617=85...(15) QG2 THR 51 - HA GLN 133 far 5 97 5 - 6.0-8.2 QD1 LEU 116 - HA GLN 133 far 0 68 0 - 9.0-11.4 Violated in 4 structures by 0.05 A. Peak 9617 from aliabs.peaks (0.90, 3.84, 58.15 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 136 + HA GLN 133 OK 100 100 100 100 3.5-4.1 4617/9618=70...(24) QG2 VAL 80 - HA GLN 133 far 0 99 0 - 5.5-5.8 Violated in 13 structures by 0.12 A. Peak 9618 from aliabs.peaks (0.77, 3.84, 58.15 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 136 + HA GLN 133 OK 99 99 100 100 1.6-3.2 9666=77, 2.5/4602=56...(31) QD2 LEU 108 - HA GLN 133 far 0 98 0 - 9.4-13.3 QG2 VAL 73 - HA GLN 133 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9619 from aliabs.peaks (0.39, 3.84, 58.15 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 132 + HA GLN 133 OK 85 85 100 100 4.2-5.5 2.1/9620=93...(24) Violated in 1 structures by 0.00 A. Peak 9620 from aliabs.peaks (0.59, 3.84, 58.15 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 132 + HA GLN 133 OK 98 98 100 100 2.0-4.7 9685/9618=91...(29) Violated in 0 structures by 0.00 A. Peak 9624 from aliabs.peaks (0.84, 1.48, 17.85 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - QB ALA 134 poor 14 71 20 - 5.4-6.8 Violated in 20 structures by 1.85 A. Peak 9626 from aliabs.peaks (1.28, 1.54, 18.21 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.46: HB2 LEU 132 + QB ALA 135 OK 46 93 50 99 4.5-5.9 2.9/4586=60, 3.2/9628=59...(17) Violated in 20 structures by 1.62 A. Peak 9627 from aliabs.peaks (0.81, 1.54, 18.21 ppm; 2.69 A): 1 out of 6 assignments used, quality = 0.93: QG1 VAL 80 + QB ALA 135 OK 93 100 100 93 1.5-2.8 8765/8848=30...(25) QD1 LEU 79 - QB ALA 135 poor 14 99 25 55 3.9-5.9 10420/9628=12...(13) QD2 LEU 126 - QB ALA 135 far 0 100 0 - 7.1-11.6 QG2 THR 74 - QB ALA 135 far 0 99 0 - 7.1-9.8 QD1 LEU 95 - QB ALA 135 far 0 76 0 - 7.7-13.5 QD2 LEU 95 - QB ALA 135 far 0 97 0 - 9.5-14.3 Violated in 2 structures by 0.01 A. Peak 9628 from aliabs.peaks (0.60, 1.54, 18.21 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + QB ALA 135 OK 100 100 100 100 2.2-3.5 10421=54, 10004/10317=51...(27) Violated in 4 structures by 0.06 A. Peak 9632 from aliabs.peaks (0.62, 4.28, 54.31 ppm; 5.48 A): 1 out of 7 assignments used, quality = 0.62: QD1 LEU 132 + HA ALA 135 OK 62 62 100 100 4.8-5.9 9628/2.1=96, 9631/2.8=85...(21) QD1 LEU 66 - HA LEU 95 poor 18 89 20 - 3.5-11.5 QG1 VAL 71 - HA LEU 95 poor 15 71 35 59 5.0-10.0 8425/8420=48...(6) QD2 LEU 79 - HA ALA 135 far 0 61 0 - 7.6-9.5 QD2 LEU 79 - HA LEU 95 far 0 87 0 - 7.8-14.8 QD1 LEU 126 - HA LEU 95 far 0 60 0 - 8.3-14.3 QD1 LEU 132 - HA LEU 95 far 0 89 0 - 9.1-16.5 Violated in 5 structures by 0.06 A. Peak 9637 from aliabs.peaks (1.66, 1.48, 17.85 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 136 - QB ALA 134 far 0 100 0 - 5.4-7.7 HG2 ARG 140 - QB ALA 134 far 0 99 0 - 7.3-9.1 HG3 ARG 141 - QB ALA 134 far 0 83 0 - 8.3-11.7 HB2 ARG 145 - QB ALA 134 far 0 99 0 - 8.8-16.6 Violated in 20 structures by 3.18 A. Peak 9638 from aliabs.peaks (2.13, 1.48, 17.85 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.97: HB3 GLN 133 + QB ALA 134 OK 96 96 100 100 4.1-5.1 3.0/9614=55, 4.5/4575=54...(26) HB2 GLN 133 + QB ALA 134 OK 29 97 30 100 4.0-5.6 3.0/9614=55, 4.5/4575=54...(26) HG3 PRO 118 - QB ALA 134 far 0 95 0 - 6.1-12.3 HG2 PRO 118 - QB ALA 134 far 0 73 0 - 7.2-12.0 Violated in 16 structures by 0.13 A. Peak 9639 from aliabs.peaks (2.27, 1.48, 17.85 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLU 131 + QB ALA 134 OK 98 100 100 98 3.3-4.5 4435/4574=74...(9) HG3 PRO 129 - QB ALA 134 far 0 97 0 - 7.7-9.6 HB3 MET 113 - QB ALA 134 far 0 100 0 - 7.8-9.8 HG2 MET 113 - QB ALA 134 far 0 76 0 - 7.9-10.5 HG3 GLU 120 - QB ALA 134 far 0 92 0 - 9.4-13.5 HG3 GLU 81 - QB ALA 134 far 0 85 0 - 9.7-11.4 HG2 GLU 120 - QB ALA 134 far 0 98 0 - 10.0-14.2 Violated in 11 structures by 0.11 A. Peak 9640 from aliabs.peaks (2.43, 1.48, 17.85 ppm; 3.60 A): 3 out of 5 assignments used, quality = 0.92: HG2 GLN 133 + QB ALA 134 OK 65 93 70 99 4.5-6.3 2.9/9638=54, 4.0/9614=35...(26) HG3 GLN 133 + QB ALA 134 OK 64 92 70 99 4.5-6.2 2.9/9638=54, 4.0/9614=35...(26) HG3 GLU 131 + QB ALA 134 OK 34 78 45 95 3.8-5.4 1.8/9639=62...(9) HB3 PRO 118 - QB ALA 134 far 0 83 0 - 5.8-11.7 QE MET 46 - QB ALA 134 far 0 95 0 - 9.7-13.7 Violated in 19 structures by 0.48 A. Peak 9641 from aliabs.peaks (2.76, 1.48, 17.85 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.80: HB3 ASP 137 + QB ALA 134 OK 80 100 80 100 4.1-5.6 4573/2.1=72...(13) HG3 MET 113 - QB ALA 134 far 0 95 0 - 7.5-9.2 HE2 LYS 114 - QB ALA 134 far 0 100 0 - 8.4-14.6 Violated in 20 structures by 1.06 A. Peak 9643 from aliabs.peaks (1.76, 1.54, 18.21 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 83 + QB ALA 135 OK 100 100 100 100 1.8-3.5 2.1/10017=79...(22) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 5.8-8.2 HB3 ARG 145 - QB ALA 135 far 0 68 0 - 6.4-18.1 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 6.5-7.5 Violated in 1 structures by 0.01 A. Peak 9644 from aliabs.peaks (1.92, 1.54, 18.21 ppm; 3.61 A): 3 out of 8 assignments used, quality = 0.99: HB ILE 136 + QB ALA 135 OK 87 87 100 100 4.5-5.0 2.5/9689=67...(24) HG13 ILE 83 + QB ALA 135 OK 86 96 90 100 4.1-5.8 2.1/10317=80...(25) HB3 LEU 132 + QB ALA 135 OK 20 81 25 100 4.9-5.7 1.8/9626=75, 2.9/4586=62...(19) HB2 PRO 118 - QB ALA 135 far 0 95 0 - 7.0-12.3 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 7.5-9.3 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 7.8-9.3 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 8.2-9.3 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.4-9.8 Violated in 20 structures by 0.39 A. Peak 9645 from aliabs.peaks (2.80, 1.54, 18.21 ppm; 4.55 A): 3 out of 6 assignments used, quality = 0.98: HB3 ASN 84 + QB ALA 135 OK 94 95 100 100 2.8-5.3 3.5/8848=75, 3.5/8845=71...(15) HB3 ASN 139 + QB ALA 135 OK 44 100 45 97 4.3-7.3 3.5/9732=58, 3.5/9735=49...(11) HB2 ASN 139 + QB ALA 135 OK 26 78 35 96 5.4-7.2 3.5/9732=58, 3.5/9735=49...(13) HE3 LYS 114 - QB ALA 135 far 5 93 5 - 5.8-13.8 HB2 ASN 128 - QB ALA 135 far 0 100 0 - 7.4-9.0 HB2 ASN 130 - QB ALA 135 far 0 89 0 - 8.2-9.5 Violated in 2 structures by 0.04 A. Peak 9646 from aliabs.peaks (3.14, 1.54, 18.21 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.98: HA VAL 80 + QB ALA 135 OK 98 99 100 100 2.0-4.0 3.2/9627=59...(27) HD2 ARG 109 - QB ALA 135 poor 14 65 35 59 3.8-7.2 10027/10017=26...(12) HD2 ARG 145 - QB ALA 135 far 7 73 10 - 4.8-19.1 HD3 ARG 145 - QB ALA 135 far 4 76 5 - 4.4-19.4 HA LEU 79 - QB ALA 135 far 0 100 0 - 5.9-7.8 HB3 PHE 106 - QB ALA 135 far 0 89 0 - 8.5-11.4 HB2 TYR 70 - QB ALA 135 far 0 99 0 - 9.6-14.1 Violated in 3 structures by 0.03 A. Peak 9648 from aliabs.peaks (2.42, 4.21, 54.28 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.96: HG3 GLN 133 + HA ALA 134 OK 80 100 80 100 3.4-6.5 ~9638=51, 4.5/10447=49...(27) HG2 GLN 133 + HA ALA 134 OK 80 100 80 100 4.1-6.7 ~9638=51, 4.5/10447=49...(26) HB3 PRO 118 - HA ALA 134 far 0 100 0 - 6.9-14.4 Violated in 4 structures by 0.22 A. Peak 9649 from aliabs.peaks (2.15, 4.21, 54.28 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + HA ALA 134 OK 99 99 100 100 4.0-4.7 9638/2.1=83...(26) HB2 GLN 133 + HA ALA 134 OK 99 99 100 100 4.1-5.7 ~9638=73, 4.0/10447=61...(27) HG3 PRO 118 - HA ALA 134 far 0 100 0 - 7.1-14.7 Violated in 0 structures by 0.00 A. Peak 9650 from aliabs.peaks (1.18, 4.21, 54.28 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 9651 from aliabs.peaks (0.85, 4.21, 54.28 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 83 - HA ALA 134 far 0 98 0 - 6.0-8.0 Violated in 20 structures by 2.42 A. Peak 9653 from aliabs.peaks (3.83, 1.54, 18.21 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 133 + QB ALA 135 OK 99 99 100 100 4.9-5.4 7740/7745=69...(19) HB2 SER 127 - QB ALA 135 far 0 97 0 - 5.9-8.4 HA THR 110 - QB ALA 135 far 0 89 0 - 6.3-8.9 HD2 PRO 118 - QB ALA 135 far 0 81 0 - 6.5-11.1 Violated in 20 structures by 0.87 A. Peak 9654 from aliabs.peaks (3.69, 1.54, 18.21 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.98: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.8-4.0 2.9/7745=74, 9693=74...(22) HA ILE 83 + QB ALA 135 OK 80 89 90 100 4.3-5.7 3.2/10017=72...(20) HA THR 107 - QB ALA 135 far 0 83 0 - 9.7-12.1 HB THR 74 - QB ALA 135 far 0 76 0 - 9.8-12.1 Violated in 1 structures by 0.00 A. Peak 9655 from aliabs.peaks (2.14, 1.54, 18.21 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLN 133 - QB ALA 135 far 0 100 0 - 6.3-6.8 HB2 GLN 133 - QB ALA 135 far 0 100 0 - 6.4-6.9 HG2 GLU 81 - QB ALA 135 far 0 98 0 - 6.8-9.5 HG3 PRO 118 - QB ALA 135 far 0 100 0 - 7.0-12.6 HB VAL 73 - QB ALA 135 far 0 76 0 - 7.7-9.9 Violated in 20 structures by 1.60 A. Peak 9666 from aliabs.peaks (3.84, 0.78, 13.00 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 133 + QD1 ILE 136 OK 100 100 100 100 1.6-3.2 9618=72, 4602/2.5=44...(30) HA THR 110 + QD1 ILE 136 OK 27 76 55 66 2.8-6.1 9280/9331=26...(16) HD2 PRO 118 - QD1 ILE 136 far 14 92 15 - 2.9-7.6 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 6.9-9.1 HA3 GLY 50 - QD1 ILE 136 far 0 87 0 - 9.0-12.8 HA LEU 66 - QD1 ILE 136 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9667 from aliabs.peaks (4.09, 0.78, 13.00 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.95: HA LEU 132 + QD1 ILE 136 OK 93 93 100 100 2.7-4.4 4511/9685=73...(16) HD3 PRO 118 + QD1 ILE 136 OK 23 100 35 66 2.9-7.1 4503/9686=27...(14) HB THR 110 - QD1 ILE 136 far 5 90 5 - 5.0-8.5 HA PRO 52 - QD1 ILE 136 far 0 96 0 - 9.5-12.3 Violated in 2 structures by 0.02 A. Peak 9668 from aliabs.peaks (3.33, 0.78, 13.00 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.90: HD3 ARG 109 + QD1 ILE 136 OK 90 100 90 100 2.0-5.8 1.8/9669=83, 9275=56...(30) HB2 TRP 88 - QD1 ILE 136 far 0 97 0 - 8.2-12.4 Violated in 13 structures by 0.51 A. Peak 9669 from aliabs.peaks (3.09, 0.78, 13.00 ppm; 3.59 A): 1 out of 8 assignments used, quality = 0.54: HD2 ARG 109 + QD1 ILE 136 OK 54 65 85 97 3.1-5.5 1.8/9668=64...(25) HD3 ARG 49 - QD1 ILE 136 far 0 99 0 - 6.0-12.1 HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 6.7-10.8 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 7.3-11.6 HA TYR 119 - QD1 ILE 136 far 0 85 0 - 7.3-11.3 HA ALA 105 - QD1 ILE 136 far 0 85 0 - 7.8-11.8 HB3 TRP 88 - QD1 ILE 136 far 0 95 0 - 8.3-12.1 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.6-10.6 Violated in 15 structures by 0.70 A. Peak 9670 from aliabs.peaks (2.73, 0.78, 13.00 ppm; 4.75 A): 3 out of 9 assignments used, quality = 0.99: HG3 MET 113 + QD1 ILE 136 OK 96 96 100 100 1.4-3.8 3.3/9331=92...(25) HB3 ASP 137 + QD1 ILE 136 OK 55 78 70 100 5.1-6.8 3.8/7765=70...(21) HE2 LYS 114 + QD1 ILE 136 OK 38 65 70 82 3.1-8.6 3727/9331=26...(19) HB3 GLU 120 - QD1 ILE 136 far 5 97 5 - 6.1-9.7 HB3 CYS 121 - QD1 ILE 136 far 3 65 5 - 6.2-11.9 HB2 ASN 84 - QD1 ILE 136 far 0 96 0 - 7.4-10.8 HB3 TYR 70 - QD1 ILE 136 far 0 99 0 - 7.9-10.8 HB3 MET 46 - QD1 ILE 136 far 0 96 0 - 8.3-11.9 HE3 LYS 76 - QD1 ILE 136 far 0 71 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 9671 from aliabs.peaks (2.42, 0.78, 13.00 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.3-4.5 4.0/9618=55, 3.5/9608=46...(26) HG2 GLN 133 + QD1 ILE 136 OK 95 100 95 100 4.6-5.6 4.0/9618=55, 3.5/9608=46...(25) QE MET 46 - QD1 ILE 136 far 10 100 10 - 5.1-9.0 HB3 PRO 118 - QD1 ILE 136 poor 10 99 25 39 3.1-9.7 3.0/9667=19, 3957/4637=6...(7) HG2 MET 46 - QD1 ILE 136 far 0 76 0 - 8.9-11.7 HB ILE 91 - QD1 ILE 136 far 0 89 0 - 9.0-11.9 Violated in 7 structures by 0.04 A. Peak 9672 from aliabs.peaks (2.17, 0.78, 13.00 ppm; 3.85 A): 3 out of 8 assignments used, quality = 0.96: HB2 MET 113 + QD1 ILE 136 OK 79 83 100 95 1.8-4.4 3724/9331=67...(16) HB2 GLN 133 + QD1 ILE 136 OK 57 60 95 100 3.3-5.4 3.0/9618=64, 4.5/9608=33...(30) HB3 GLN 133 + QD1 ILE 136 OK 56 63 90 100 4.0-5.6 3.0/9618=64, 4.5/9608=33...(29) HG3 PRO 118 - QD1 ILE 136 poor 13 65 20 - 3.8-9.3 HB2 MET 46 - QD1 ILE 136 far 0 78 0 - 6.8-10.6 HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 8.0-10.4 HG2 GLU 81 - QD1 ILE 136 far 0 85 0 - 9.2-12.3 HB3 PRO 57 - QD1 ILE 136 far 0 83 0 - 9.8-13.7 Violated in 1 structures by 0.01 A. Peak 9673 from aliabs.peaks (2.40, 1.67, 28.66 ppm; 4.77 A): 5 out of 20 assignments used, quality = 0.97: HG2 GLN 47 + HD2 LYS 48 OK 60 66 95 97 2.4-7.2 9822/3.0=29...(19) HG2 GLN 47 + HD3 LYS 48 OK 57 62 95 96 2.5-6.5 9822/3.0=29...(19) HG3 GLN 47 + HD2 LYS 48 OK 54 66 85 97 2.1-8.4 10303/3.6=35...(19) HG3 GLN 47 + HD3 LYS 48 OK 54 62 90 97 2.2-7.8 10303/3.6=35...(19) HG3 GLN 133 + HG13 ILE 136 OK 21 85 25 100 4.9-6.9 4.0/9613=61...(20) HB ILE 91 - HD3 LYS 93 poor 16 94 30 55 5.8-10.3 7069/9013=20...(9) HB3 PRO 118 - HG13 ILE 136 far 9 93 10 - 5.1-13.5 HG2 MET 46 - HD3 LYS 48 far 9 92 10 - 6.1-10.3 HG2 MET 46 - HD2 LYS 48 poor 8 95 30 27 5.8-9.8 1066/6.0=9...(6) HG3 MET 11 - HD3 LYS 93 far 6 55 10 - 6.2-25.2 HG3 MET 59 - HD3 LYS 93 far 5 95 5 - 3.6-16.0 HG2 MET 59 - HD3 LYS 93 far 5 95 5 - 3.9-15.2 HG2 GLN 133 - HG13 ILE 136 far 4 83 5 - 5.9-8.4 QE MET 46 - HG13 ILE 136 far 4 81 5 - 5.4-12.1 QE MET 46 - HD2 LYS 48 far 4 73 5 - 6.2-9.7 QE MET 46 - HD3 LYS 48 far 0 69 0 - 6.8-9.3 HB3 PRO 118 - HD2 LYS 48 far 0 86 0 - 6.8-15.3 HB3 PRO 118 - HD3 LYS 48 far 0 82 0 - 7.1-15.3 HG3 GLN 25 - HD3 LYS 93 far 0 95 0 - 9.4-16.3 HG2 MET 46 - HG13 ILE 136 far 0 100 0 - 9.4-15.8 Violated in 1 structures by 0.03 A. Peak 9676 from aliabs.peaks (2.71, 0.89, 16.73 ppm; 4.39 A): 1 out of 13 assignments used, quality = 0.93: HB2 ASP 137 + QG2 ILE 136 OK 93 93 100 100 4.4-5.4 3.0/9679=78...(25) HB3 TYR 115 - QG2 ILE 56 poor 16 45 45 76 5.0-7.5 9858/9864=32...(9) HB3 ASP 13 - QG2 ILE 101 far 6 62 10 - 5.2-13.9 HB3 TYR 70 - QG2 ILE 56 far 0 45 0 - 6.6-12.1 HB3 TYR 115 - QG2 ILE 136 far 0 85 0 - 7.0-11.1 HB2 ASP 32 - QG2 ILE 56 far 0 50 0 - 7.3-14.8 HB3 MET 46 - QG2 ILE 136 far 0 92 0 - 7.9-13.3 HB2 PHE 43 - QG2 ILE 56 far 0 39 0 - 7.9-10.8 HB3 ASP 13 - QG2 ILE 56 far 0 54 0 - 8.2-13.8 HB2 ASN 84 - QG2 ILE 136 far 0 92 0 - 8.7-12.4 HB3 GLU 120 - QG2 ILE 136 far 0 90 0 - 8.9-12.8 HB3 CYS 121 - QG2 ILE 136 far 0 100 0 - 9.3-15.2 HB3 MET 46 - QG2 ILE 56 far 0 51 0 - 9.4-13.0 Violated in 19 structures by 0.45 A. Peak 9677 from aliabs.peaks (2.14, 0.89, 16.73 ppm; 4.39 A): 2 out of 10 assignments used, quality = 0.86: HB2 GLN 133 + QG2 ILE 136 OK 80 100 80 100 5.2-6.0 3.0/9617=72, 4.5/9607=54...(32) HG2 GLN 111 + QG2 ILE 56 OK 31 54 70 81 4.3-6.8 8373/1846=34...(13) HB3 GLN 133 - QG2 ILE 136 poor 20 100 20 - 4.9-6.5 HG2 GLN 111 - QG2 ILE 101 far 0 62 0 - 6.2-11.3 HB VAL 53 - QG2 ILE 56 far 0 56 0 - 6.3-9.3 HG LEU 29 - QG2 ILE 56 far 0 48 0 - 6.3-10.6 HG3 PRO 118 - QG2 ILE 136 far 0 100 0 - 6.4-11.9 HG2 GLN 111 - QG2 ILE 136 far 0 96 0 - 7.8-9.9 HB VAL 53 - QG2 ILE 136 far 0 97 0 - 8.6-14.1 HB VAL 73 - QG2 ILE 136 far 0 85 0 - 9.9-11.4 Violated in 18 structures by 0.44 A. Peak 9679 from aliabs.peaks (4.46, 0.89, 16.73 ppm; 3.50 A): 2 out of 8 assignments used, quality = 0.98: HA ASP 137 + QG2 ILE 136 OK 97 97 100 100 3.0-3.9 9705=81, 2.9/4618=58...(40) HA SER 103 + QG2 ILE 101 OK 26 66 50 78 3.2-6.4 10186/9189=21...(18) HA ILE 58 - QG2 ILE 56 poor 19 35 100 54 2.8-4.6 4.1/10135=16...(9) HB THR 18 - QG2 ILE 56 far 0 35 0 - 5.0-16.4 HA ILE 58 - QG2 ILE 101 far 0 40 0 - 5.3-9.1 HA ASN 84 - QG2 ILE 136 far 0 65 0 - 7.3-10.9 HB THR 18 - QG2 ILE 101 far 0 40 0 - 7.8-20.0 HA SER 103 - QG2 ILE 136 far 0 99 0 - 9.3-15.1 Violated in 8 structures by 0.05 A. Peak 9681 from aliabs.peaks (0.60, 3.71, 64.37 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA ILE 136 OK 100 100 100 100 4.1-5.0 9685/4636=93...(20) Violated in 2 structures by 0.03 A. Peak 9682 from aliabs.peaks (0.60, 1.93, 37.90 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HB ILE 136 OK 100 100 100 100 3.3-4.3 10422/2.9=100...(34) Violated in 0 structures by 0.00 A. Peak 9683 from aliabs.peaks (0.60, 0.89, 16.73 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 132 + QG2 ILE 136 OK 100 100 100 100 3.9-4.7 9685/4617=75...(41) QD1 LEU 66 + QG2 ILE 56 OK 57 61 95 99 1.9-5.5 9864=65, 2.1/9901=38...(34) QD1 LEU 66 - QG2 ILE 101 far 0 69 0 - 8.2-11.9 QD1 LEU 66 - QG2 ILE 136 far 0 100 0 - 8.5-10.5 QG1 VAL 71 - QG2 ILE 56 far 0 59 0 - 9.6-12.6 Violated in 3 structures by 0.04 A. Peak 9684 from aliabs.peaks (0.60, 1.67, 28.66 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 132 + HG13 ILE 136 OK 100 100 100 100 1.8-3.6 10299=100, 9685/2.1=92...(34) QG1 VAL 71 - HD3 LYS 93 far 0 89 0 - 5.9-12.9 QD1 LEU 66 - HD3 LYS 93 far 0 95 0 - 9.2-14.5 QD1 LEU 66 - HG13 ILE 136 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 9685 from aliabs.peaks (0.59, 0.78, 13.00 ppm; 2.73 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.4-2.0 10420=52, 2.1/9686=50...(31) QD1 LEU 66 - QD1 ILE 136 far 0 99 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 9686 from aliabs.peaks (0.41, 0.78, 13.00 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 2.3-3.3 9595=86, 2.1/9685=72...(42) QG2 VAL 82 - QD1 ILE 136 far 0 57 0 - 6.8-9.0 Violated in 3 structures by 0.02 A. Peak 9687 from aliabs.peaks (0.39, 0.89, 16.73 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.68: QD2 LEU 132 + QG2 ILE 136 OK 68 76 90 100 4.8-5.8 2.1/9683=87...(44) QD2 LEU 132 - QG2 ILE 56 far 0 39 0 - 9.4-11.6 Violated in 20 structures by 1.04 A. Peak 9688 from aliabs.peaks (1.37, 0.78, 13.00 ppm; 3.13 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.6-3.4 2.1/9685=73, 2.1/9686=64...(32) HB2 ARG 109 + QD1 ILE 136 OK 20 83 30 81 2.6-7.3 3.6/9669=35, 3.6/9668=32...(18) HB3 ARG 49 - QD1 ILE 136 far 0 100 0 - 5.9-10.0 HB VAL 82 - QD1 ILE 136 far 0 78 0 - 6.2-9.0 HG2 ARG 49 - QD1 ILE 136 far 0 65 0 - 7.9-12.2 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.0-12.3 HB2 LEU 69 - QD1 ILE 136 far 0 93 0 - 9.2-11.4 Violated in 1 structures by 0.01 A. Peak 9689 from aliabs.peaks (1.53, 0.78, 13.00 ppm; 3.36 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 135 + QD1 ILE 136 OK 99 99 100 100 2.3-4.4 10964/2.1=64...(26) HB3 LEU 79 - QD1 ILE 136 far 9 87 10 - 4.5-6.9 HG3 LYS 85 - QD1 ILE 136 far 0 100 0 - 8.3-12.0 HD2 LYS 76 - QD1 ILE 136 far 0 95 0 - 9.3-14.2 HB2 GLU 122 - QD1 ILE 136 far 0 100 0 - 9.6-14.8 HG3 PRO 57 - QD1 ILE 136 far 0 96 0 - 9.7-12.7 HG3 LYS 76 - QD1 ILE 136 far 0 100 0 - 9.8-12.8 Violated in 15 structures by 0.43 A. Peak 9692 from aliabs.peaks (1.33, 3.71, 64.37 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 83 + HA ILE 136 OK 99 99 100 100 3.2-6.0 3.2/10658=75...(19) HG LEU 79 - HA ILE 136 far 4 85 5 - 6.3-10.7 HG2 LYS 85 - HA ILE 136 far 0 99 0 - 9.7-14.2 Violated in 6 structures by 0.15 A. Peak 9693 from aliabs.peaks (1.52, 3.71, 64.37 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 135 + HA ILE 136 OK 95 95 100 100 3.8-4.0 7745/2.9=83...(21) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 8.0-11.7 HG3 LYS 85 - HA ILE 136 far 0 100 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 9703 from aliabs.peaks (1.75, 4.47, 56.38 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.90: HG3 ARG 140 + HA ASP 137 OK 90 90 100 100 2.2-3.9 10498=74, 2.9/4712=63...(21) HB2 ARG 49 - HA ASP 137 far 0 92 0 - 7.0-16.0 HB3 ARG 144 - HA ASP 137 far 0 68 0 - 7.4-12.8 HB ILE 83 - HA ASP 137 far 0 92 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 9704 from aliabs.peaks (1.66, 4.47, 56.38 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.99: HG2 ARG 140 + HA ASP 137 OK 99 99 100 100 1.9-4.4 1.8/9703=76, 10372=74...(20) HG3 ARG 141 + HA ASP 137 OK 25 81 45 70 4.2-8.1 10468/10472=34...(9) HB2 ARG 145 - HA ASP 137 far 0 99 0 - 6.0-13.6 HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.2-6.6 HB2 LYS 114 - HA ASP 137 far 0 97 0 - 9.3-13.5 Violated in 5 structures by 0.03 A. Peak 9705 from aliabs.peaks (0.89, 4.47, 56.38 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 136 + HA ASP 137 OK 99 99 100 100 3.0-3.9 9679=97, 4618/2.9=62...(40) QG2 ILE 83 - HA ASP 137 far 0 81 0 - 5.7-8.7 QG2 VAL 80 - HA ASP 137 far 0 83 0 - 8.9-9.9 Violated in 3 structures by 0.02 A. Peak 9706 from aliabs.peaks (1.91, 2.76, 40.38 ppm; 5.01 A): 3 out of 10 assignments used, quality = 0.99: HB2 ARG 140 + HB3 ASP 137 OK 95 95 100 100 4.4-6.1 4712/3.0=77, ~9703=44...(21) HB ILE 136 + HB3 ASP 137 OK 81 81 100 100 4.4-5.3 2.1/9708=81...(23) HB3 ARG 141 + HB3 ASP 137 OK 38 68 75 73 5.2-7.6 9717/10470=26...(9) HB3 ARG 140 - HB3 ASP 137 poor 20 78 25 - 4.7-7.1 HB2 GLN 62 - HB3 ASP 16 far 4 40 10 - 5.7-13.5 HG3 PRO 12 - HB3 ASP 16 far 2 48 5 - 5.8-13.9 HB3 LYS 24 - HB3 ASP 16 far 2 41 5 - 6.1-21.1 HB3 LEU 132 - HB3 ASP 137 far 0 73 0 - 8.0-11.1 HB2 MET 59 - HB3 ASP 16 far 0 51 0 - 8.8-16.1 HG13 ILE 83 - HB3 ASP 137 far 0 92 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 9707 from aliabs.peaks (1.50, 2.76, 40.38 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 134 + HB3 ASP 137 OK 90 90 100 100 4.1-5.6 2.1/4573=91, 9641=85...(14) HG3 PRO 57 - HB3 ASP 16 far 0 36 0 - 8.0-16.1 HB3 LEU 29 - HB3 ASP 16 far 0 41 0 - 8.6-22.7 HD3 LYS 114 - HB3 ASP 137 far 0 99 0 - 9.2-17.3 Violated in 16 structures by 0.36 A. Peak 9708 from aliabs.peaks (0.89, 2.76, 40.38 ppm; 5.12 A): 1 out of 7 assignments used, quality = 1.00: QG2 ILE 136 + HB3 ASP 137 OK 100 100 100 100 3.9-5.6 4618/7768=94...(25) QG2 ILE 83 - HB3 ASP 137 poor 14 71 30 68 5.9-8.4 7748/9652=16...(11) QG2 ILE 56 - HB3 ASP 16 far 3 51 5 - 4.7-13.6 QG2 VAL 80 - HB3 ASP 137 far 0 90 0 - 8.2-9.7 QD1 ILE 101 - HB3 ASP 16 far 0 51 0 - 8.2-15.4 QG2 ILE 101 - HB3 ASP 16 far 0 51 0 - 9.3-17.2 QD1 LEU 97 - HB3 ASP 16 far 0 50 0 - 9.4-17.5 Violated in 11 structures by 0.15 A. Peak 9709 from aliabs.peaks (1.90, 2.69, 40.38 ppm; 5.16 A): 3 out of 5 assignments used, quality = 0.94: HB3 ARG 140 + HB2 ASP 137 OK 72 97 75 100 5.1-7.4 ~4712=64, ~4712=62...(19) HB2 ARG 140 + HB2 ASP 137 OK 66 73 90 100 4.5-6.8 4712/4645=54, ~9703=47...(21) HB3 ARG 141 + HB2 ASP 137 OK 32 92 40 86 5.4-7.4 9717/9716=56...(9) HG13 ILE 83 - HB2 ASP 137 far 0 68 0 - 9.4-12.4 HB2 PRO 118 - HB2 ASP 137 far 0 65 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 9710 from aliabs.peaks (1.47, 2.69, 40.38 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 134 + HB2 ASP 137 OK 92 92 100 100 4.3-5.0 2.1/4651=90, 10323=87...(13) HD3 LYS 114 - HB2 ASP 137 far 0 76 0 - 7.8-16.1 Violated in 20 structures by 0.42 A. Peak 9711 from aliabs.peaks (0.88, 2.69, 40.38 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.92: QG2 ILE 136 + HB2 ASP 137 OK 90 90 100 100 4.4-5.4 9705/4645=86...(25) QG2 ILE 83 + HB2 ASP 137 OK 22 95 35 67 6.0-8.6 10015/10351=24...(9) QG2 VAL 80 - HB2 ASP 137 far 0 63 0 - 8.1-9.1 Violated in 3 structures by 0.02 A. Peak 9713 from aliabs.peaks (3.23, 4.47, 56.38 ppm; 3.79 A): 2 out of 5 assignments used, quality = 0.98: HD2 ARG 140 + HA ASP 137 OK 91 97 95 100 4.0-5.6 10499=61, 2.9/9703=53...(20) HD3 ARG 140 + HA ASP 137 OK 82 97 85 99 3.9-5.5 2.9/9703=53, 3.4/4712=51...(19) HD2 ARG 141 - HA ASP 137 poor 18 71 25 - 3.7-8.0 HD3 ARG 141 - HA ASP 137 poor 7 81 25 34 3.7-8.2 3.5/4722=18...(4) HB3 TYR 117 - HA ASP 137 far 0 96 0 - 9.7-13.2 Violated in 17 structures by 0.37 A. Peak 9715 from aliabs.peaks (3.19, 4.27, 60.21 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.91: HD2 ARG 141 + HA SER 138 OK 78 93 85 98 1.9-6.8 3.5/9717=61...(11) HD3 ARG 141 + HA SER 138 OK 60 87 70 98 2.7-6.3 3.5/9717=61...(9) HD3 ARG 144 - HA SER 138 far 10 100 10 - 3.0-15.0 HD2 ARG 144 - HA SER 138 lone 2 100 25 7 3.0-15.0 3.0/9718=3, 10347/3.0=1 HD2 ARG 140 - HA SER 138 far 0 63 0 - 8.3-9.1 HD3 ARG 140 - HA SER 138 far 0 63 0 - 8.3-8.9 Violated in 9 structures by 0.24 A. Peak 9716 from aliabs.peaks (2.68, 4.27, 60.21 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASP 137 + HA SER 138 OK 96 96 100 100 4.1-5.6 7778/2.9=88...(15) Violated in 14 structures by 0.43 A. Peak 9717 from aliabs.peaks (1.89, 4.27, 60.21 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HB3 ARG 141 + HA SER 138 OK 99 99 100 99 2.7-3.8 1.8/10469=75...(17) HB3 ARG 140 - HA SER 138 far 5 100 5 - 5.3-7.4 HB2 ARG 144 - HA SER 138 far 4 78 5 - 4.4-13.1 Violated in 0 structures by 0.00 A. Peak 9718 from aliabs.peaks (1.61, 4.27, 60.21 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 141 + HA SER 138 OK 99 99 100 100 4.5-6.0 2.8/9717=85...(14) HG2 ARG 144 - HA SER 138 poor 19 97 20 - 4.0-12.9 HG3 ARG 144 - HA SER 138 lone 5 100 35 14 2.3-13.3 2771/10350=3...(5) Violated in 18 structures by 0.62 A. Peak 9719 from aliabs.peaks (2.77, 4.00, 62.89 ppm; 4.77 A): 2 out of 9 assignments used, quality = 0.96: HB3 ASP 137 + HB3 SER 138 OK 82 96 85 100 4.4-7.1 7779/4.0=72...(16) HB3 ASP 137 + HB2 SER 138 OK 77 97 80 99 5.6-7.3 7779/4.0=72...(12) HB3 ASN 84 - HB3 SER 138 poor 19 76 25 - 6.1-11.4 HB3 ASN 84 - HB2 SER 138 far 4 76 5 - 6.1-12.7 HE2 LYS 114 - HB3 SER 138 far 0 99 0 - 6.4-17.0 HG3 GLN 111 - HB2 SER 103 far 0 39 0 - 6.5-11.6 HE2 LYS 114 - HB2 SER 138 far 0 99 0 - 7.1-18.1 HB2 ASN 96 - HB2 SER 103 far 0 28 0 - 7.5-18.4 HG3 MET 113 - HB3 SER 138 far 0 80 0 - 9.2-12.5 Violated in 7 structures by 0.30 A. Peak 9720 from aliabs.peaks (2.66, 4.00, 62.89 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.82: HB2 ASP 137 + HB2 SER 138 OK 57 57 100 100 4.0-7.3 9716/3.0=92, ~10470=85...(14) HB2 ASP 137 + HB3 SER 138 OK 57 57 100 100 4.4-6.3 3.8/10475=96...(18) Violated in 0 structures by 0.00 A. Peak 9721 from aliabs.peaks (1.51, 4.00, 62.89 ppm; 3.79 A): 1 out of 11 assignments used, quality = 0.57: QB ALA 135 + HB3 SER 138 OK 57 63 100 91 4.3-5.2 2.1/4585=31, 9699/4.0=24...(18) HG13 ILE 101 - HB3 SER 100 poor 15 60 25 - 4.0-7.8 QB ALA 134 - HB3 SER 138 far 10 65 15 - 5.2-7.0 QB ALA 134 - HB2 SER 138 far 7 65 10 - 4.7-7.7 QB ALA 135 - HB2 SER 138 far 6 63 10 - 4.7-6.4 HG13 ILE 101 - HB2 SER 103 far 0 36 0 - 5.8-9.9 HD3 LYS 114 - HB3 SER 138 far 0 85 0 - 7.4-18.2 HD3 LYS 114 - HB2 SER 138 far 0 85 0 - 7.5-19.5 HG3 PRO 57 - HB2 SER 103 far 0 45 0 - 7.5-13.8 HG3 LYS 85 - HB3 SER 138 far 0 85 0 - 9.2-14.6 HG3 LYS 85 - HB2 SER 138 far 0 85 0 - 9.2-15.6 Violated in 20 structures by 0.86 A. Peak 9722 from aliabs.peaks (1.89, 4.00, 62.89 ppm; 5.12 A): 3 out of 18 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 5.1-5.7 9717/3.0=90, ~10469=64...(21) HB3 ARG 141 + HB3 SER 138 OK 100 100 100 100 5.2-6.5 9717/3.0=90, ~10469=64...(20) HB ILE 101 + HB3 SER 100 OK 37 68 55 99 5.3-7.5 7188/4.5=73, ~9162=37...(15) HB2 ARG 144 - HB2 SER 138 poor 17 85 20 - 2.5-15.0 HB ILE 101 - HB2 SER 103 poor 15 41 50 71 5.1-8.2 10544/4.6=32...(9) HB2 ARG 144 - HB3 SER 138 far 13 85 15 - 4.1-15.0 HB2 MET 59 - HB3 SER 100 far 0 55 0 - 6.6-11.2 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 6.8-8.7 HB2 ARG 144 - HB2 SER 103 far 0 35 0 - 6.9-21.2 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 7.2-9.0 HB2 MET 59 - HB2 SER 103 far 0 33 0 - 7.3-13.4 HB3 LYS 93 - HB3 SER 100 far 0 77 0 - 7.4-14.7 HB2 GLN 62 - HB3 SER 100 far 0 75 0 - 7.6-15.2 HB3 ARG 89 - HB2 SER 103 far 0 45 0 - 7.6-13.9 HB3 ARG 89 - HB3 SER 100 far 0 73 0 - 7.8-13.3 HB3 ARG 140 - HB2 SER 103 far 0 48 0 - 8.5-19.5 HB3 GLN 111 - HB2 SER 103 far 0 46 0 - 9.1-12.6 HB3 LYS 24 - HB3 SER 100 far 0 74 0 - 9.7-24.9 Violated in 1 structures by 0.00 A. Peak 9723 from aliabs.peaks (0.87, 4.00, 62.89 ppm; 4.22 A): 3 out of 17 assignments used, quality = 0.87: QG2 ILE 83 + HB3 SER 138 OK 75 98 90 85 3.9-6.1 10017/9721=41...(13) QG2 ILE 83 + HB2 SER 138 OK 30 98 50 62 4.5-7.1 10036/4585=21...(8) QG2 ILE 101 + HB3 SER 100 OK 25 60 45 91 4.8-6.9 4.0/7186=41, 9162/3.0=29...(15) QD1 ILE 101 - HB3 SER 100 poor 20 57 35 - 4.3-8.0 QG2 ILE 101 - HB2 SER 103 poor 20 36 55 - 3.4-7.9 QD1 ILE 101 - HB2 SER 103 poor 13 34 60 63 3.5-7.3 9179=24, 10541/4.1=16...(13) QG2 ILE 136 - HB3 SER 138 far 8 83 10 - 5.7-6.6 QD2 LEU 97 - HB3 SER 100 far 5 51 10 - 4.1-7.5 QD2 LEU 97 - HB2 SER 103 far 5 30 15 - 5.5-11.1 QG2 ILE 136 - HB2 SER 138 far 0 83 0 - 6.2-7.2 QD1 LEU 97 - HB3 SER 100 far 0 55 0 - 6.2-9.5 QD1 LEU 97 - HB2 SER 103 far 0 33 0 - 6.2-11.7 QD1 LEU 64 - HB2 SER 103 far 0 46 0 - 6.8-11.7 QG2 ILE 136 - HB2 SER 103 far 0 34 0 - 8.1-13.2 QD1 LEU 64 - HB3 SER 100 far 0 75 0 - 9.1-12.7 QG2 ILE 83 - HB2 SER 103 far 0 45 0 - 9.1-11.2 QG2 ILE 56 - HB2 SER 103 far 0 38 0 - 9.4-13.9 Violated in 10 structures by 0.30 A. Peak 9729 from aliabs.peaks (0.86, 2.83, 39.01 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.86: QG2 ILE 83 + HB2 ASN 139 OK 86 99 90 96 2.5-7.2 8835/3.5=50...(20) HB3 LEU 42 - HB2 ASP 40 far 0 76 0 - 5.9-8.3 QD1 LEU 64 - HB3 ASN 54 far 0 62 0 - 9.4-13.8 QD1 LEU 95 - HB2 ASN 139 far 0 63 0 - 9.8-15.5 Violated in 9 structures by 0.44 A. Peak 9740 from aliabs.peaks (1.56, 2.83, 39.01 ppm; 5.72 A): 4 out of 13 assignments used, quality = 0.96: QB ALA 135 + HB2 ASN 139 OK 83 83 100 100 5.4-7.2 9998/9729=84...(14) HG3 ARG 55 + HB3 ASN 54 OK 43 66 100 64 3.1-6.2 10617/4.5=34...(4) HG2 ARG 55 + HB3 ASN 54 OK 42 66 100 63 2.7-6.3 10617/4.5=34, ~9860=24...(4) HG3 LYS 36 + HB2 ASP 40 OK 32 52 95 65 3.2-7.4 ~10790=22, 6221/10817=16...(10) HG2 ARG 109 - HB2 ASN 139 lone 19 100 100 19 3.8-7.2 9726/4.0=7, 2.8/9741=4...(6) HG3 ARG 109 - HB2 ASN 139 lone 8 83 100 10 3.3-6.6 2.8/9741=4, 4.3/10488=2...(4) HG3 ARG 145 - HB2 ASN 139 lone 4 99 55 7 2.4-15.7 4.9/4694=3, 3552/9741=1 HG2 ARG 145 - HB2 ASN 139 lone 3 99 45 6 2.9-15.5 4.9/4694=3, 3552/9741=1 HB2 LEU 66 - HB2 ASP 40 far 3 56 5 - 7.0-12.0 HG3 LYS 85 - HB2 ASN 139 far 0 60 0 - 8.6-15.9 HG2 ARG 145 - HB3 ASN 54 far 0 63 0 - 8.7-31.4 HG2 ARG 55 - HB2 ASP 40 far 0 83 0 - 8.8-19.9 HG3 ARG 145 - HB3 ASN 54 far 0 63 0 - 9.1-30.8 Violated in 0 structures by 0.00 A. Peak 9741 from aliabs.peaks (1.76, 2.83, 39.01 ppm; 5.28 A): 3 out of 11 assignments used, quality = 0.96: HG3 ARG 140 + HB2 ASN 139 OK 86 87 100 99 3.2-5.6 7827/4.6=67...(16) HG LEU 39 + HB2 ASP 40 OK 66 71 95 98 3.7-6.8 ~10755=53, 852/3.3=48...(10) HB ILE 83 + HB2 ASN 139 OK 24 95 25 100 5.3-10.5 2.1/9729=95, ~10015=40...(14) HB3 ARG 144 - HB2 ASN 139 poor 18 63 65 43 1.9-11.3 9734/3.5=11, 9731/3.5=11...(11) HB3 ARG 55 - HB3 ASN 54 poor 14 40 100 35 3.4-5.8 ~9860=17, 3.0/9740=11 HD2 LYS 36 - HB2 ASP 40 poor 12 50 50 49 4.7-7.8 6222/10817=13...(7) HB3 ARG 35 - HB2 ASP 40 far 8 78 10 - 5.9-9.7 HG LEU 66 - HB2 ASP 40 far 0 82 0 - 7.1-12.2 HB3 ARG 55 - HB2 ASP 40 far 0 52 0 - 8.3-18.9 HG LEU 66 - HB3 ASN 54 far 0 66 0 - 9.4-13.3 HB2 ARG 49 - HB2 ASN 139 far 0 89 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 9742 from aliabs.peaks (1.92, 2.83, 39.01 ppm; 4.93 A): 4 out of 9 assignments used, quality = 1.00: HB2 ARG 140 + HB2 ASN 139 OK 99 99 100 100 5.1-6.3 7824/4.6=71...(19) HB3 ARG 140 + HB2 ASN 139 OK 56 63 90 99 5.4-6.5 3.0/10487=61, ~10374=47...(15) HB ILE 136 + HB2 ASN 139 OK 46 92 50 100 5.3-7.2 3.0/4687=71, ~4695=48...(25) HG13 ILE 83 + HB2 ASN 139 OK 43 98 45 97 5.6-9.1 3.2/9729=77, ~10015=29...(16) HB2 LYS 86 - HB2 ASN 139 far 10 100 10 - 6.3-14.3 HB3 PRO 52 - HB3 ASN 54 far 0 53 0 - 6.7-8.0 HG2 PRO 52 - HB3 ASN 54 far 0 51 0 - 7.9-10.5 HB3 GLN 111 - HB3 ASN 54 far 0 45 0 - 8.4-13.1 HG2 PRO 12 - HB3 ASN 54 far 0 35 0 - 8.8-24.1 Violated in 8 structures by 0.06 A. Peak 9754 from aliabs.peaks (4.25, 3.96, 45.14 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.98: HA GLU 142 + HA3 GLY 143 OK 97 100 100 98 4.4-5.2 7865/3.0=69...(11) HA ARG 141 + HA3 GLY 143 OK 27 90 50 59 5.0-8.1 4837/3.0=19, 10375=16...(7) HA SER 138 - HA3 GLY 143 far 0 93 0 - 6.4-11.7 HA2 GLY 50 - HA3 GLY 143 far 0 100 0 - 8.6-26.7 Violated in 15 structures by 0.14 A. Peak 9755 from aliabs.peaks (1.88, 3.96, 45.14 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB2 ARG 144 + HA3 GLY 143 OK 100 100 100 100 5.6-6.6 7878/3.5=100...(12) HB3 ARG 141 + HA3 GLY 143 OK 65 96 80 85 5.3-9.1 3.0/10375=36, ~9752=32...(8) HB3 ARG 140 - HA3 GLY 143 lone 11 90 65 19 5.0-10.2 4787/10375=8, 3.0/9754=5...(4) Violated in 0 structures by 0.00 A. Peak 9756 from aliabs.peaks (1.61, 3.96, 45.14 ppm; 6.09 A): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 144 + HA3 GLY 143 OK 100 100 100 100 4.1-6.6 3.9/10519=76, ~11637=64...(11) HG2 ARG 144 + HA3 GLY 143 OK 95 96 100 100 3.6-5.2 3.9/10519=76, ~11637=64...(11) HG2 ARG 141 + HA3 GLY 143 OK 35 99 45 78 4.4-10.2 3.8/10375=28...(7) Violated in 0 structures by 0.00 A. Peak 9757 from aliabs.peaks (6.94, 4.58, 55.86 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * HD2 HIS 10 + HA HIS 10 OK 99 100 100 99 2.1-4.0 4.6=81, 9758/6=74, 9759/5=71 Violated in 0 structures by 0.00 A. Peak 9758 from aliabs.peaks (6.95, 3.04, 30.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: HD2 HIS 10 + HB2 HIS 10 OK 97 100 100 97 2.7-3.8 4.0=77, 9759/1.8=68, 9757/6=52 Violated in 5 structures by 0.02 A. Peak 9759 from aliabs.peaks (6.95, 3.08, 30.34 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: HD2 HIS 10 + HB3 HIS 10 OK 99 99 100 99 2.7-3.9 4.0=90, 9758/1.8=79, 9757/5=58 Violated in 9 structures by 0.02 A. Peak 9760 from aliabs.peaks (3.75, 4.67, 52.83 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: HA3 GLY 15 - HA MET 11 far 5 100 5 - 4.9-15.2 HA2 GLY 15 - HA MET 11 far 5 97 5 - 4.8-14.3 Violated in 19 structures by 6.12 A. Peak 9762 from aliabs.peaks (3.02, 2.00, 16.84 ppm; 4.55 A): 0 out of 6 assignments used, quality = 0.00: HB2 HIS 10 - QE MET 11 far 10 65 15 - 4.0-7.9 HB3 ASP 65 - QE MET 59 far 2 36 5 - 4.7-10.8 HB2 HIS 10 - QE MET 59 far 0 33 0 - 8.0-19.3 HB3 ASP 65 - QE MET 11 far 0 71 0 - 9.2-15.8 HB2 PHE 67 - QE MET 59 far 0 57 0 - 9.8-15.3 HA VAL 82 - QE MET 59 far 0 40 0 - 9.9-13.5 Violated in 19 structures by 1.75 A. Peak 9763 from aliabs.peaks (2.71, 2.00, 16.84 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.66: HB3 ASP 13 + QE MET 11 OK 66 99 90 74 1.9-6.1 1.8/8007=49...(10) HB3 ASP 13 - QE MET 59 far 0 58 0 - 6.3-13.8 HB3 ASP 16 - QE MET 11 far 0 57 0 - 6.8-13.0 HB3 TYR 115 - QE MET 59 far 0 40 0 - 7.3-12.2 HB3 TYR 115 - QE MET 11 far 0 76 0 - 8.7-20.0 HB3 TYR 70 - QE MET 59 far 0 51 0 - 9.0-13.4 HB3 ASP 16 - QE MET 59 far 0 28 0 - 9.7-15.6 Violated in 10 structures by 0.54 A. Peak 9764 from aliabs.peaks (2.91, 2.00, 16.84 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.66: HE2 LYS 61 + QE MET 11 OK 44 99 80 56 2.8-6.2 3.0/10598=16...(10) HE3 LYS 61 + QE MET 11 OK 38 100 70 55 2.1-6.9 3.0/10598=16...(10) HB3 HIS 14 - QE MET 11 far 9 95 10 - 1.8-9.8 HB3 HIS 14 - QE MET 59 far 0 54 0 - 6.1-15.1 HE2 LYS 61 - QE MET 59 far 0 59 0 - 6.2-12.6 HE3 LYS 61 - QE MET 59 far 0 61 0 - 6.7-12.2 Violated in 10 structures by 0.39 A. Peak 9769 from aliabs.peaks (7.30, 1.76, 31.89 ppm; 5.65 A): 1 out of 5 assignments used, quality = 0.97: HZ2 TRP 17 + HB2 PRO 12 OK 97 97 100 100 2.3-6.3 9771/1.8=88...(13) H ASP 30 - HB2 PRO 12 far 5 98 5 - 6.9-27.4 QE PHE 106 - HB2 PRO 12 far 0 97 0 - 7.9-24.4 H PHE 67 - HB2 PRO 12 far 0 97 0 - 9.1-23.8 QD TYR 115 - HB2 PRO 12 far 0 95 0 - 9.3-20.2 Violated in 1 structures by 0.03 A. Peak 9771 from aliabs.peaks (7.30, 2.24, 31.89 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.92: HZ2 TRP 17 + HB3 PRO 12 OK 92 92 100 100 2.7-5.7 11048/1.8=79...(13) H ASP 30 - HB3 PRO 12 far 0 100 0 - 7.1-25.7 H PHE 67 - HB3 PRO 12 far 0 100 0 - 8.7-22.3 QE PHE 106 - HB3 PRO 12 far 0 90 0 - 9.4-23.0 QD TYR 115 - HB3 PRO 12 far 0 99 0 - 9.4-18.8 Violated in 2 structures by 0.04 A. Peak 9772 from aliabs.peaks (3.60, 4.53, 53.36 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.86: HA LYS 61 + HA ASP 13 OK 79 99 80 100 1.9-8.6 3.0/8005=76, 3.0/8006=72...(16) HD2 PRO 12 + HA ASP 13 OK 36 90 40 99 5.1-7.0 2.3/8005=50...(16) Violated in 10 structures by 0.32 A. Peak 9773 from aliabs.peaks (1.59, 4.53, 53.36 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: HD3 LYS 61 + HA ASP 13 OK 93 98 95 100 2.3-6.6 3.6/8005=59, 3.6/8006=56...(18) HD2 LYS 61 + HA ASP 13 OK 92 97 95 100 2.1-7.0 3.6/8005=59, 3.6/8006=56...(18) HB2 LEU 97 - HA ASP 13 far 0 85 0 - 7.5-13.9 HG3 ARG 55 - HA ASP 13 far 0 60 0 - 8.8-18.5 HG2 ARG 55 - HA ASP 13 far 0 65 0 - 9.3-17.3 Violated in 3 structures by 0.12 A. Peak 9774 from aliabs.peaks (1.25, 4.53, 53.36 ppm; 4.51 A): 2 out of 8 assignments used, quality = 0.98: HG2 LYS 61 + HA ASP 13 OK 90 100 90 100 3.1-8.3 3.0/8005=77, 3.0/8006=73...(17) HG3 LYS 61 + HA ASP 13 OK 81 96 85 100 2.4-9.3 3.0/8005=77, 3.0/8006=73...(16) HG13 ILE 58 - HA ASP 13 poor 20 100 20 - 3.1-11.5 HG12 ILE 58 - HA ASP 13 far 15 98 15 - 3.8-12.6 HB3 LEU 97 - HA ASP 13 far 0 93 0 - 6.3-14.6 QG2 THR 99 - HA ASP 13 far 0 87 0 - 6.7-16.0 QG2 THR 102 - HA ASP 13 far 0 85 0 - 7.8-14.4 HG12 ILE 101 - HA ASP 13 far 0 87 0 - 8.0-15.4 Violated in 3 structures by 0.21 A. Peak 9775 from aliabs.peaks (2.29, 4.63, 54.27 ppm; 4.87 A): 4 out of 8 assignments used, quality = 0.87: HG2 GLU 90 + HA LEU 87 OK 61 63 100 97 2.7-5.3 4.6/11690=49, ~10973=44...(18) HG2 GLU 120 + HA ARG 124 OK 34 99 50 68 3.9-8.1 9494/10342=32, ~4854=14...(11) HG3 GLU 142 + HA ASN 139 OK 32 39 85 97 3.8-6.7 3.0/10378=68...(5) HG3 GLU 120 + HA ARG 124 OK 25 100 35 73 5.4-8.7 9494/10342=36...(11) HG3 GLU 81 - HA LEU 87 far 0 79 0 - 6.9-9.8 HG3 GLU 75 - HA ARG 124 far 0 100 0 - 8.5-13.0 HB3 MET 113 - HA ASN 139 far 0 35 0 - 8.5-13.7 HG3 GLU 75 - HA LEU 87 far 0 79 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 9776 from aliabs.peaks (4.04, 1.86, 29.45 ppm; 4.66 A): 3 out of 7 assignments used, quality = 0.74: HA GLN 25 + HB3 GLU 28 OK 55 81 80 86 2.6-8.4 8052/1.8=47...(5) HA LYS 24 + HB3 GLU 28 OK 25 90 40 70 1.1-10.7 8052/1.8=39, 8053/3.0=35...(5) HA VAL 63 + HB3 GLU 28 OK 22 93 25 95 5.1-13.9 8355=89, ~9868=35...(7) HA LEU 26 - HB3 GLU 28 poor 14 68 35 57 4.8-8.8 10859/6110=26...(6) HA GLU 37 - HB3 GLU 28 far 0 97 0 - 6.7-16.0 HD2 PRO 33 - HB3 GLU 28 far 0 89 0 - 8.4-14.5 HA LEU 69 - HB3 GLU 28 far 0 63 0 - 9.9-13.6 Violated in 10 structures by 0.39 A. Peak 9777 from aliabs.peaks (4.04, 2.16, 26.52 ppm; 4.60 A): 3 out of 6 assignments used, quality = 0.96: HA LEU 26 + HG LEU 29 OK 88 89 100 99 1.8-4.7 10851/2.1=59...(26) HA LYS 24 + HG LEU 29 OK 45 99 60 76 2.7-9.2 11316=47, 8060/2.1=15...(8) HA GLN 25 + HG LEU 29 OK 33 96 35 98 1.3-7.3 11460/10833=39...(27) HD2 PRO 33 - HG LEU 29 far 10 99 10 - 5.6-13.2 HA LYS 34 - HG LEU 29 far 0 60 0 - 7.9-14.1 HA VAL 63 - HG LEU 29 far 0 76 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 9778 from aliabs.peaks (2.37, 0.98, 25.10 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.96: HG2 GLN 25 + QD1 LEU 29 OK 94 100 95 99 3.8-5.9 10532/2.1=54, ~8073=33...(37) HG3 GLN 25 + QD1 LEU 29 OK 36 60 60 99 3.4-7.2 ~10532=38, 10532/2.1=33...(36) HG2 MET 59 - QD1 LEU 29 far 0 68 0 - 6.9-13.6 HG3 GLU 37 - QD1 LEU 29 far 0 97 0 - 7.2-12.9 HG3 MET 59 - QD1 LEU 29 far 0 60 0 - 7.4-14.5 HB2 PRO 98 - QD1 LEU 29 far 0 71 0 - 9.4-16.1 Violated in 11 structures by 0.30 A. Peak 9779 from aliabs.peaks (1.81, 0.98, 25.10 ppm; 4.21 A): 4 out of 9 assignments used, quality = 0.93: HB3 MET 68 + QD1 LEU 29 OK 76 98 80 97 1.4-6.7 3.0/8061=36...(19) HB2 LYS 24 + QD1 LEU 29 OK 43 100 60 72 1.6-9.3 ~11316=30, 3.0/8060=14...(16) HD3 LYS 34 + QD1 LEU 29 OK 29 95 65 47 2.0-9.9 2.9/382=7, 11234/8407=6...(15) HD2 LYS 34 + QD1 LEU 29 OK 24 83 65 45 2.0-10.0 11234/8407=7, 2.9/382=7...(15) HB3 LEU 72 - QD1 LEU 29 far 15 100 15 - 4.1-11.0 HD3 LYS 36 - QD1 LEU 29 far 0 99 0 - 6.8-11.4 HG2 PRO 57 - QD1 LEU 29 far 0 93 0 - 7.2-13.1 HB2 LYS 93 - QD1 LEU 29 far 0 60 0 - 7.8-11.7 HB2 ARG 124 - QD1 LEU 29 far 0 100 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 9781 from aliabs.peaks (2.44, 4.64, 52.22 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 33 + HA ASP 32 OK 100 100 100 100 5.5-5.8 3.0/423=97, 3.0/425=97...(17) HG3 GLU 28 - HA ASP 32 far 0 85 0 - 7.7-13.4 HG2 MET 68 - HA ASP 32 far 0 100 0 - 8.5-12.9 Violated in 20 structures by 0.49 A. Peak 9782 from aliabs.peaks (2.09, 4.64, 52.22 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: HG3 PRO 33 + HA ASP 32 OK 100 100 100 100 4.3-5.0 2.3/423=83, 2.3/425=83...(20) HG2 PRO 33 + HA ASP 32 OK 97 97 100 100 4.2-4.8 2.3/423=83, 2.3/425=83...(19) HB3 LYS 36 - HA ASP 32 far 10 96 10 - 4.4-12.0 HB2 LEU 26 - HA ASP 32 far 5 99 5 - 2.4-14.3 HB3 GLN 25 - HA ASP 32 far 5 97 5 - 4.1-13.7 HA ARG 35 - HA ASP 32 far 4 85 5 - 4.7-8.3 Violated in 17 structures by 0.22 A. Peak 9783 from aliabs.peaks (2.03, 4.64, 52.22 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 33 + HA ASP 32 OK 100 100 100 100 4.8-5.5 10520=100, 3.0/423=94...(17) HB3 LYS 34 - HA ASP 32 far 5 100 5 - 6.0-7.9 HB2 GLU 37 - HA ASP 32 far 5 99 5 - 6.0-10.2 HB3 GLU 37 - HA ASP 32 far 0 97 0 - 7.8-11.2 HB VAL 63 - HA ASP 32 far 0 57 0 - 9.9-18.5 Violated in 5 structures by 0.06 A. Peak 9784 from aliabs.peaks (2.07, 2.89, 42.22 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: HA ARG 35 + HB3 ASP 32 OK 100 100 100 100 4.1-7.4 3.0/11169=93...(14) HG3 PRO 33 + HB3 ASP 32 OK 83 83 100 100 3.5-7.1 ~423=93, ~425=93...(27) HB2 LEU 26 + HB3 ASP 32 OK 60 95 85 75 4.4-12.8 594/11169=27...(11) HB2 PRO 33 + HB3 ASP 32 OK 60 60 100 100 5.1-7.2 4.3/10819=87, ~423=86...(21) Violated in 0 structures by 0.00 A. Peak 9785 from aliabs.peaks (2.07, 2.69, 42.22 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.97: HA ARG 35 + HB2 ASP 32 OK 74 100 75 99 3.7-7.0 2.8/10813=46...(14) HG3 PRO 33 + HB2 ASP 32 OK 68 90 75 100 3.7-7.0 2.3/10989=70, ~423=53...(26) HG2 PRO 33 + HB2 ASP 32 OK 52 65 80 100 3.5-6.7 2.3/10989=70, ~423=53...(25) HB2 LEU 26 + HB2 ASP 32 OK 26 98 55 48 4.2-14.0 603/10804=11...(11) HB3 LYS 36 - HB2 ASP 32 poor 12 60 20 - 4.2-10.7 HB3 GLN 25 - HB2 ASP 32 far 6 63 10 - 2.3-13.8 Violated in 2 structures by 0.03 A. Peak 9786 from aliabs.peaks (2.69, 4.05, 51.07 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD2 PRO 33 OK 100 100 100 100 1.8-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 9787 from aliabs.peaks (2.91, 4.05, 51.07 ppm; 6.39 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASP 32 + HD2 PRO 33 OK 87 87 100 100 1.8-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9788 from aliabs.peaks (2.69, 4.09, 51.07 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 32 + HD3 PRO 33 OK 100 100 100 100 2.9-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 9789 from aliabs.peaks (2.90, 4.09, 51.07 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.96: HB3 ASP 32 + HD3 PRO 33 OK 96 96 100 100 3.0-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 9790 from aliabs.peaks (1.82, 4.41, 64.61 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.97: HD3 LYS 36 + HA PRO 33 OK 96 100 100 96 2.4-5.2 6208/10787=66...(12) HD2 LYS 34 + HA PRO 33 OK 24 60 45 90 4.0-7.8 5.8/6156=44...(18) HD3 LYS 34 - HA PRO 33 far 8 78 10 - 3.8-8.3 HB2 LYS 24 - HA PRO 33 far 0 99 0 - 8.7-17.6 Violated in 1 structures by 0.02 A. Peak 9791 from aliabs.peaks (4.63, 4.41, 64.61 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 32 + HA PRO 33 OK 97 97 100 100 4.4-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9792 from aliabs.peaks (1.49, 2.09, 27.24 ppm; 5.18 A): 2 out of 8 assignments used, quality = 0.97: HG2 LYS 34 + HG3 PRO 33 OK 89 89 100 100 3.2-5.9 1.8/9793=44, ~10807=44...(43) HG2 LYS 34 + HG2 PRO 33 OK 74 74 100 100 2.1-5.4 1.8/10995=45, ~10807=44...(43) HB3 LEU 29 - HG2 PRO 33 far 9 87 10 - 5.9-14.7 HB3 LEU 29 - HG3 PRO 33 far 5 99 5 - 6.0-14.1 HB2 LYS 123 - HG2 PRO 33 far 0 60 0 - 6.8-23.9 HB3 LEU 66 - HG2 PRO 33 far 0 60 0 - 7.2-16.4 HB2 LYS 123 - HG3 PRO 33 far 0 73 0 - 8.2-25.0 HB3 LEU 66 - HG3 PRO 33 far 0 73 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 9793 from aliabs.peaks (1.65, 2.09, 27.24 ppm; 4.90 A): 2 out of 10 assignments used, quality = 0.88: HG3 LYS 34 + HG3 PRO 33 OK 67 78 85 100 2.3-6.5 1.8/10997=45, ~10807=39...(44) HG3 LYS 34 + HG2 PRO 33 OK 64 64 100 100 3.2-5.0 1.8/11479=41, ~10807=39...(44) HB3 LEU 26 - HG2 PRO 33 far 9 89 10 - 5.3-17.0 HB3 LEU 26 - HG3 PRO 33 far 0 100 0 - 6.5-17.5 HB VAL 71 - HG2 PRO 33 far 0 78 0 - 7.0-18.5 HB2 MET 68 - HG2 PRO 33 far 0 66 0 - 7.4-15.6 HB VAL 71 - HG3 PRO 33 far 0 92 0 - 7.5-19.1 HB2 MET 68 - HG3 PRO 33 far 0 81 0 - 8.4-15.8 HG2 ARG 124 - HG2 PRO 33 far 0 89 0 - 9.2-24.6 HD2 LYS 24 - HG2 PRO 33 far 0 64 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 9794 from aliabs.peaks (6.97, 1.51, 25.32 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.74: QD PHE 38 + HG2 LYS 34 OK 74 100 75 99 4.5-10.4 9797/1.8=78, 8098/2.9=66...(13) QD PHE 23 - HG2 LYS 34 far 0 60 0 - 8.1-17.0 HE21 GLN 25 - HG2 LYS 34 far 0 65 0 - 8.2-18.3 QE PHE 43 - HG2 LYS 34 far 0 95 0 - 8.9-15.1 Violated in 15 structures by 1.19 A. Peak 9795 from aliabs.peaks (7.07, 1.51, 25.32 ppm; 5.43 A): 1 out of 2 assignments used, quality = 0.90: QE PHE 67 + HG2 LYS 34 OK 90 97 95 97 2.9-13.3 10804/6166=77...(9) QD TYR 70 - HG2 LYS 34 poor 6 93 25 27 4.2-16.4 9796/2.9=7, 6659/11171=5...(6) Violated in 5 structures by 0.55 A. Peak 9796 from aliabs.peaks (7.06, 1.96, 31.69 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 67 + HB2 LYS 34 OK 73 100 75 98 3.8-12.2 10804/6164=84...(10) QD TYR 70 - HB2 LYS 34 lone 8 83 55 17 4.0-14.7 9795/2.9=4, 9800/3.4=4...(5) Violated in 10 structures by 0.97 A. Peak 9797 from aliabs.peaks (6.97, 1.63, 25.32 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.84: QD PHE 38 + HG3 LYS 34 OK 84 99 85 99 3.8-10.0 9774/1.8=80, 8098/2.9=67...(14) QD PHE 23 - HG3 LYS 34 far 0 71 0 - 7.5-15.9 QE PHE 43 - HG3 LYS 34 far 0 89 0 - 7.9-13.8 Violated in 16 structures by 0.99 A. Peak 9798 from aliabs.peaks (7.10, 1.63, 25.32 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.25: H MET 68 + HG3 LYS 34 OK 25 100 35 71 4.7-13.5 10800/2.9=17...(10) QE PHE 45 - HG3 LYS 48 far 10 67 15 - 3.9-8.8 QD TYR 70 - HG3 LYS 34 lone 5 89 30 18 2.8-15.6 10800/2.9=4...(7) Violated in 17 structures by 2.32 A. Peak 9799 from aliabs.peaks (2.38, 4.07, 57.19 ppm; 4.25 A): 3 out of 8 assignments used, quality = 1.00: HG3 GLU 37 + HA LYS 34 OK 97 100 100 97 1.8-5.0 1.8/10918=81...(12) HG3 GLN 25 + HA LEU 26 OK 70 72 100 97 2.9-5.6 1.8/219=30, 227=30...(28) HG2 GLN 25 + HA LEU 26 OK 64 77 85 98 2.9-6.4 219=34, 1.8/227=29...(30) HG3 GLU 37 - HA LEU 26 far 0 86 0 - 6.2-13.6 HG3 GLN 25 - HA LYS 34 far 0 90 0 - 6.5-15.8 HG2 GLN 25 - HA LYS 34 far 0 95 0 - 7.9-14.9 HG3 MET 59 - HA LEU 26 far 0 72 0 - 8.9-16.7 HG2 MET 59 - HA LEU 26 far 0 77 0 - 9.8-15.8 Violated in 1 structures by 0.01 A. Peak 9800 from aliabs.peaks (7.08, 1.79, 28.26 ppm; 4.49 A): 4 out of 6 assignments used, quality = 0.92: QE PHE 67 + HD3 LYS 34 OK 62 81 90 86 2.6-13.0 9795/2.9=44, 9796/3.4=36...(14) QE PHE 67 + HD2 LYS 34 OK 59 87 80 85 2.2-13.1 9795/2.9=44, 9796/3.4=36...(15) H MET 68 + HD2 LYS 34 OK 29 71 70 59 3.8-13.4 9798/2.9=24...(9) H MET 68 + HD3 LYS 34 OK 23 65 60 58 3.0-13.6 9798/2.9=24...(9) QD TYR 70 - HD2 LYS 34 poor 11 99 40 28 4.0-15.4 6659/11234=8...(8) QD TYR 70 - HD3 LYS 34 poor 10 96 35 29 3.5-15.9 8523/9900=10...(9) Violated in 4 structures by 0.38 A. Peak 9801 from aliabs.peaks (7.09, 2.07, 58.34 ppm; 6.27 A): 2 out of 2 assignments used, quality = 0.88: H MET 68 + HA ARG 35 OK 80 97 85 97 4.7-8.6 4.8/9778=67, 9776=39...(17) QD TYR 70 + HA ARG 35 OK 39 98 65 62 3.7-12.3 8109/592=23, 2.6/591=12...(11) Violated in 10 structures by 0.30 A. Peak 9802 from aliabs.peaks (6.98, 2.07, 58.34 ppm; 5.90 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 38 + HA ARG 35 OK 99 99 100 100 2.1-6.2 6246/6234=71, 2.6/592=69...(25) QE PHE 43 + HA ARG 35 OK 42 100 55 76 5.9-10.2 4755/8100=52...(11) HE21 GLN 25 - HA ARG 35 lone 3 85 30 11 5.3-14.0 9835/586=3, 379/586=2...(4) Violated in 1 structures by 0.00 A. Peak 9803 from aliabs.peaks (6.84, 2.07, 58.34 ppm; 6.07 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 67 + HA ARG 35 OK 96 97 100 99 1.9-6.9 8107/11164=64...(17) HZ PHE 23 - HA ARG 35 far 0 73 0 - 7.7-18.6 HD2 HIS 14 - HA ARG 35 far 0 65 0 - 8.2-25.1 Violated in 7 structures by 0.13 A. Peak 9804 from aliabs.peaks (7.08, 3.86, 59.44 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: H MET 68 - HA LYS 36 poor 16 76 30 69 6.5-13.2 9801/4.9=39...(7) QE PHE 67 - HA LYS 36 poor 15 83 30 61 4.8-11.9 9776/4.9=27...(6) QD TYR 70 - HA LYS 36 far 10 100 10 - 5.7-13.3 Violated in 16 structures by 1.54 A. Peak 9805 from aliabs.peaks (6.66, 1.40, 25.32 ppm; 5.75 A): 1 out of 1 assignment used, quality = 0.78: QE TYR 27 + HG2 LYS 36 OK 78 78 100 100 2.0-5.1 2.2/10794=76...(27) Violated in 0 structures by 0.00 A. Peak 9806 from aliabs.peaks (6.64, 1.58, 25.32 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 9807 from aliabs.peaks (0.72, 2.26, 36.00 ppm; 3.15 A): 3 out of 4 assignments used, quality = 0.95: QD2 LEU 87 + HG3 GLU 90 OK 85 99 90 95 2.3-6.2 2803/10973=29, 8899=28...(29) QD1 LEU 87 + HG3 GLU 90 OK 55 99 60 92 3.3-6.5 3.2/10973=28...(30) QD2 LEU 87 + HG2 GLU 90 OK 26 71 40 92 2.1-6.4 8899/1.8=28, 8898/3.0=26...(26) QD1 LEU 87 - HG2 GLU 90 far 7 71 10 - 4.3-6.3 Violated in 6 structures by 0.19 A. Peak 9808 from aliabs.peaks (0.34, 2.26, 36.00 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HG3 GLU 90 OK 99 99 100 99 2.4-5.0 10077/3.0=56...(16) QD1 ILE 91 + HG2 GLU 90 OK 70 71 100 97 2.1-5.4 10077/3.0=56...(13) Violated in 0 structures by 0.00 A. Peak 9809 from aliabs.peaks (6.29, 4.17, 60.77 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 38 + HA PHE 38 OK 99 99 100 100 4.3-5.4 4.7=100 QE PHE 38 + HA GLU 120 OK 43 53 95 86 2.1-8.6 4765=39, 2.2/4556=22...(15) Violated in 0 structures by 0.00 A. Peak 9810 from aliabs.peaks (7.06, 2.77, 39.24 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.74: QD TYR 70 + HB2 PHE 38 OK 51 78 75 87 4.2-9.8 8109/1.8=48, ~803=17...(15) QE PHE 67 + HB2 PHE 38 OK 47 100 50 94 3.8-10.2 ~8107=52, 2.2/8108=51...(11) QD TYR 70 - HB3 ASP 40 far 0 56 0 - 9.7-13.9 QE PHE 67 - HB3 ASP 40 far 0 80 0 - 9.9-14.1 Violated in 9 structures by 0.36 A. Peak 9811 from aliabs.peaks (3.85, 0.03, 26.33 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 36 + QD1 LEU 39 OK 99 99 100 100 1.6-4.4 8104=97, 6253/6267=61...(28) HA LEU 66 + QD1 LEU 39 OK 87 92 95 100 3.8-7.1 8117/2.1=61, ~11496=52...(34) HA MET 68 - QD1 LEU 39 far 15 99 15 - 5.3-10.1 HA LEU 72 - QD1 LEU 39 far 0 95 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 9812 from aliabs.peaks (7.03, 0.03, 26.33 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.21: QE PHE 67 + QD1 LEU 39 OK 21 76 30 91 4.9-9.7 10550/10907=38...(9) HZ PHE 67 - QD1 LEU 39 far 4 83 5 - 6.3-11.8 Violated in 19 structures by 2.13 A. Peak 9813 from aliabs.peaks (2.40, 4.16, 62.77 ppm; 4.43 A): 4 out of 8 assignments used, quality = 0.85: HG2 GLN 47 + HB3 SER 44 OK 46 85 55 99 3.4-7.7 3.0/8168=33, ~1099=30...(22) HG3 GLN 47 + HB3 SER 44 OK 42 85 50 99 4.1-8.0 3.0/8168=33, ~1099=30...(22) HG2 GLN 47 + HB2 SER 44 OK 33 85 40 99 4.6-8.1 ~1099=30, ~1099=29...(21) HG3 GLN 47 + HB2 SER 44 OK 29 85 35 99 4.5-8.6 ~1099=30, ~1099=29...(21) HG2 MET 46 - HB2 SER 44 poor 12 99 25 48 5.6-7.1 9793/3.9=19, 9817/3.0=19...(9) HG2 MET 46 - HB3 SER 44 far 5 99 5 - 5.8-7.7 QE MET 46 - HB2 SER 44 far 5 90 5 - 5.8-8.1 QE MET 46 - HB3 SER 44 far 0 90 0 - 6.5-8.5 Violated in 12 structures by 0.41 A. Peak 9814 from aliabs.peaks (2.75, 4.16, 62.77 ppm; 6.01 A): 7 out of 10 assignments used, quality = 1.00: HB3 PHE 43 + HB2 SER 44 OK 70 100 100 70 5.1-6.4 4.5/6352=45...(6) HB3 PHE 43 + HB3 SER 44 OK 68 100 100 68 4.9-6.5 4.5/6353=45, ~10730=18...(5) HB2 ASP 41 + HB2 SER 44 OK 68 68 100 100 4.6-7.0 1.8/903=49, 3.0/895=48...(20) HB2 ASP 41 + HB3 SER 44 OK 51 68 75 100 5.5-8.0 3.0/895=50, ~903=44...(21) HB3 MET 46 + HB2 SER 44 OK 35 78 95 47 5.7-7.5 6347/3.9=19, ~9817=17...(8) HB3 ASP 40 + HB2 SER 44 OK 34 99 70 49 5.6-9.2 4.4/10730=33, 6347/3.9=8...(5) HB3 MET 46 + HB3 SER 44 OK 26 78 70 47 6.4-8.2 6347/3.9=19, ~9817=17...(7) HB3 ASP 40 - HB3 SER 44 poor 12 99 40 31 6.2-9.2 4.4/10730=12, 891/895=8...(5) HB2 PHE 38 - HB2 SER 44 far 0 83 0 - 8.2-11.7 HB2 PHE 38 - HB3 SER 44 far 0 83 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 9815 from aliabs.peaks (2.95, 4.16, 62.77 ppm; 4.84 A): 4 out of 8 assignments used, quality = 1.00: HE2 LYS 48 + HB3 SER 44 OK 81 100 95 85 3.5-8.1 10982=28, 1.8/10982=27...(12) HE3 LYS 48 + HB2 SER 44 OK 81 100 95 85 2.8-6.5 10982=27, 10982/1.8=27...(12) HE3 LYS 48 + HB3 SER 44 OK 80 100 95 85 2.5-6.7 10982=29, 1.8/10982=25...(12) HE2 LYS 48 + HB2 SER 44 OK 68 100 80 85 4.2-6.7 10982/1.8=25...(12) HB2 TYR 119 - HB2 SER 44 far 0 96 0 - 7.1-11.3 HB2 TYR 115 - HB2 SER 44 far 0 100 0 - 8.3-10.9 HB2 TYR 115 - HB3 SER 44 far 0 100 0 - 8.6-11.9 HB2 TYR 119 - HB3 SER 44 far 0 97 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 9816 from aliabs.peaks (3.49, 4.16, 62.77 ppm; 4.71 A): 2 out of 2 assignments used, quality = 0.69: HA LEU 42 + HB2 SER 44 OK 60 90 95 70 4.4-6.3 917/4.6=34, 6343/3.9=25...(7) HA LEU 42 + HB3 SER 44 OK 22 90 35 68 5.2-6.8 917/4.6=34, 6343/3.9=25...(6) Violated in 15 structures by 0.19 A. Peak 9817 from aliabs.peaks (2.40, 4.46, 61.36 ppm; 4.01 A): 3 out of 4 assignments used, quality = 0.95: HG2 GLN 47 + HA SER 44 OK 70 76 95 97 1.9-5.5 3.0/1099=47, 3.0/1109=44...(19) HG3 GLN 47 + HA SER 44 OK 67 76 90 97 2.2-5.8 3.0/1099=47, 3.0/1109=44...(18) HG2 MET 46 + HA SER 44 OK 50 100 75 66 4.1-6.4 6402/6395=25...(13) QE MET 46 - HA SER 44 far 4 83 5 - 5.0-7.3 Violated in 1 structures by 0.01 A. Peak 9818 from aliabs.peaks (6.26, 4.22, 60.96 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.45: QE TYR 119 + HA PHE 45 OK 45 73 65 94 3.6-10.6 ~4753=37, 11502/3.0=37...(8) QE TYR 119 - HA PHE 43 poor 7 35 20 - 5.1-8.8 QE PHE 38 - HA PHE 43 far 0 29 0 - 7.2-11.6 QE PHE 38 - HA PHE 45 far 0 63 0 - 8.3-14.4 Violated in 16 structures by 1.34 A. Peak 9819 from aliabs.peaks (6.26, 3.53, 38.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.84: QE TYR 119 + HB2 PHE 45 OK 84 89 95 100 2.5-9.4 9818/3.0=95, 8164/918=90...(8) HZ PHE 38 - HB2 PHE 45 far 4 73 5 - 7.9-15.7 Violated in 2 structures by 0.14 A. Peak 9820 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HG3 MET 46 + HA MET 46 OK 99 99 100 100 2.8-4.2 4.1=100 HB3 TYR 117 + HA MET 46 OK 86 99 100 86 3.7-7.8 11600=48, 10462/10501=32...(10) HD2 ARG 140 - HA MET 46 far 5 99 5 - 6.8-16.9 HD3 ARG 140 - HA MET 46 far 5 99 5 - 7.1-16.6 HA LEU 39 - HA MET 46 far 0 98 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 9821 from aliabs.peaks (2.42, 3.96, 59.08 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + HA LYS 48 OK 99 99 100 100 2.8-5.4 10439=50, 10303/3.0=42...(25) HG2 GLN 47 + HA LYS 48 OK 99 99 100 100 3.0-5.4 10439=50, 1.8/10439=40...(25) QE MET 46 - HA LYS 48 far 0 100 0 - 6.0-9.5 HG2 MET 46 - HA LYS 48 far 0 87 0 - 7.1-9.4 HB3 PRO 118 - HA LYS 48 far 0 100 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 9822 from aliabs.peaks (2.41, 1.44, 25.35 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 47 + HG2 LYS 48 OK 95 96 100 100 4.2-6.1 4.9/1172=54...(20) HG2 GLN 47 + HG2 LYS 48 OK 86 96 90 100 3.4-6.5 4.9/1172=54...(20) QE MET 46 - HG2 LYS 48 far 0 98 0 - 6.6-9.5 HB3 PRO 118 - HG2 LYS 48 far 0 100 0 - 6.9-16.1 HG2 MET 46 - HG2 LYS 48 far 0 95 0 - 7.3-10.5 Violated in 3 structures by 0.02 A. Peak 9823 from aliabs.peaks (2.40, 1.61, 25.35 ppm; 5.86 A): 3 out of 8 assignments used, quality = 0.89: HG2 GLN 47 + HG3 LYS 48 OK 60 60 100 100 2.7-5.9 4.9/1183=81, ~11664=57...(21) HG3 GLN 47 + HG3 LYS 48 OK 60 60 100 100 2.9-6.5 4.9/1183=81, ~11664=57...(21) HG3 GLU 37 + HG3 LYS 34 OK 29 71 75 54 4.9-9.2 9799/4.0=32, ~29=19...(4) HG2 MET 46 - HG3 LYS 48 far 10 100 10 - 6.0-9.7 QE MET 46 - HG3 LYS 48 far 7 68 10 - 6.7-9.0 HB3 PRO 118 - HG3 LYS 48 far 4 85 5 - 7.1-15.5 HG3 GLN 25 - HG3 LYS 34 far 4 79 5 - 7.2-15.5 HG2 GLN 25 - HG3 LYS 34 far 0 52 0 - 7.7-14.9 Violated in 0 structures by 0.00 A. Peak 9824 from aliabs.peaks (3.92, 1.74, 30.11 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.93: HA MET 46 + HB2 ARG 49 OK 93 93 100 100 4.3-5.7 11506/3.0=73...(15) HA LYS 86 - HB3 ARG 109 poor 13 23 55 - 4.9-8.2 HD3 PRO 129 - HB2 ARG 49 far 0 76 0 - 7.2-14.1 HA TYR 112 - HB3 ARG 109 far 0 39 0 - 7.5-9.1 HD2 PRO 129 - HB2 ARG 49 far 0 100 0 - 8.0-13.9 Violated in 11 structures by 0.17 A. Peak 9825 from aliabs.peaks (3.91, 1.61, 26.78 ppm; 4.73 A): 3 out of 8 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 1.6-4.2 11505=100, 11506/1.8=91...(17) HA2 GLY 143 + HG3 ARG 144 OK 59 63 95 99 4.1-6.2 7875/4.9=57...(14) HA2 GLY 143 + HG2 ARG 144 OK 48 49 100 99 3.3-5.0 7875/4.9=57...(14) HA2 GLY 143 - HG2 ARG 141 far 6 56 10 - 5.4-9.3 HA TYR 112 - HG LEU 108 far 0 82 0 - 6.3-8.5 HD3 PRO 98 - HG LEU 108 far 0 75 0 - 6.6-9.6 HD2 PRO 129 - HG3 ARG 49 far 0 97 0 - 8.4-13.2 HA TYR 112 - HG3 ARG 49 far 0 93 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 9826 from aliabs.peaks (7.19, 2.08, 44.13 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: QD PHE 45 + HD2 ARG 49 OK 76 76 100 100 2.8-6.5 2.2/9804=100...(13) QE TYR 115 - HD2 ARG 49 far 0 89 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 9827 from aliabs.peaks (7.12, 2.08, 44.13 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 45 + HD2 ARG 49 OK 99 100 100 100 2.0-6.3 9828/1.8=79...(15) QD TYR 117 + HD2 ARG 49 OK 41 81 85 60 1.8-7.7 11682/2.9=16...(11) Violated in 0 structures by 0.00 A. Peak 9828 from aliabs.peaks (7.11, 3.08, 44.13 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 45 + HD3 ARG 49 OK 98 98 100 100 1.8-5.4 9804/1.8=72...(19) QD TYR 70 - HD3 ARG 49 far 0 73 0 - 8.4-12.7 Violated in 2 structures by 0.04 A. Peak 9829 from aliabs.peaks (6.97, 3.08, 44.13 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 38 - HD3 ARG 49 far 0 100 0 - 8.4-15.2 QE PHE 43 - HD3 ARG 49 far 0 97 0 - 9.8-12.6 Violated in 20 structures by 3.23 A. Peak 9831 from aliabs.peaks (3.54, 4.25, 44.44 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 52 + HA2 GLY 50 OK 99 99 100 100 2.8-5.4 8205/3.6=75, 1.8/8230=74...(15) Violated in 8 structures by 0.10 A. Peak 9832 from aliabs.peaks (7.18, 4.08, 62.29 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HA VAL 53 OK 100 100 100 100 2.1-5.4 8237/3.2=89, 9808/3.2=82...(18) QD TYR 27 - HA VAL 53 far 0 99 0 - 9.3-17.9 Violated in 4 structures by 0.05 A. Peak 9833 from aliabs.peaks (7.40, 0.94, 22.18 ppm; 5.78 A): 1 out of 2 assignments used, quality = 0.76: H LYS 114 + QG1 VAL 53 OK 76 85 95 94 4.2-7.9 7418/11112=44...(14) H ASP 41 - QG1 VAL 53 far 0 71 0 - 7.8-11.3 Violated in 7 structures by 0.31 A. Peak 9834 from aliabs.peaks (7.31, 0.94, 22.18 ppm; 4.15 A): 1 out of 8 assignments used, quality = 1.00: QD TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.6-4.0 2.2/8237=89, 8236/2.1=82...(26) HZ2 TRP 17 - QG1 VAL 63 far 3 29 10 - 4.5-13.1 QD TYR 115 - QG1 VAL 63 far 3 57 5 - 5.6-10.5 H ASP 30 - QG1 VAL 63 far 0 54 0 - 6.0-10.0 H PHE 67 - QG1 VAL 63 far 0 55 0 - 6.8-8.9 H PHE 67 - QG1 VAL 53 far 0 99 0 - 7.8-11.9 QE PHE 106 - QG1 VAL 53 far 0 60 0 - 8.4-17.0 QE PHE 106 - QG1 VAL 63 far 0 28 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 9835 from aliabs.peaks (7.18, 0.94, 22.18 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: QE TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.8-4.2 8237=100, 9808/2.1=60...(21) QD TYR 27 - QG1 VAL 63 far 8 54 15 - 2.9-8.0 QE TYR 115 - QG1 VAL 63 far 3 58 5 - 4.7-9.5 H LYS 36 - QG1 VAL 63 far 0 51 0 - 6.9-12.3 QD TYR 27 - QG1 VAL 53 far 0 98 0 - 6.9-14.3 Violated in 2 structures by 0.04 A. Peak 9836 from aliabs.peaks (7.05, 0.94, 22.18 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: QD TYR 70 - QG1 VAL 53 far 0 63 0 - 7.3-11.0 QE PHE 67 - QG1 VAL 63 far 0 57 0 - 8.2-11.4 QD TYR 70 - QG1 VAL 63 far 0 29 0 - 9.2-13.4 Violated in 20 structures by 4.38 A. Peak 9837 from aliabs.peaks (6.66, 0.94, 22.18 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 27 - QG1 VAL 63 poor 12 47 25 - 4.5-9.7 QE TYR 27 - QG1 VAL 53 far 5 90 5 - 6.3-15.8 Violated in 17 structures by 2.16 A. Peak 9838 from aliabs.peaks (6.83, 0.94, 22.18 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 67 - QG1 VAL 63 far 0 58 0 - 7.5-9.8 QD PHE 67 - QG1 VAL 53 far 0 100 0 - 9.6-13.8 Violated in 20 structures by 3.33 A. Peak 9839 from aliabs.peaks (3.80, 4.08, 62.29 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.23: HA GLN 47 + HA VAL 53 OK 23 99 35 66 5.2-7.1 ~8184=25, 2.9/10981=15...(10) HA3 GLY 50 - HA VAL 53 far 0 73 0 - 9.4-10.4 HA THR 110 - HA VAL 53 far 0 85 0 - 9.5-12.9 Violated in 20 structures by 1.67 A. Peak 9840 from aliabs.peaks (3.93, 4.08, 62.29 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: HA MET 46 - HA VAL 53 far 0 73 0 - 7.4-9.4 HA TYR 112 - HA VAL 53 far 0 99 0 - 8.4-11.5 HA2 GLY 143 - HA VAL 53 far 0 97 0 - 9.6-27.1 Violated in 20 structures by 4.26 A. Peak 9843 from aliabs.peaks (2.40, 4.08, 62.29 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HG2 MET 46 + HA VAL 53 OK 100 100 100 100 5.1-7.0 10707/3.2=98...(42) QE MET 46 + HA VAL 53 OK 83 83 100 100 2.0-6.8 10489/3.0=75...(31) HG3 GLN 47 + HA VAL 53 OK 30 76 40 99 7.5-9.4 3.6/9839=95, ~10438=43...(10) HG2 GLN 47 + HA VAL 53 OK 26 76 35 99 6.9-9.6 3.6/9839=95...(10) HG3 MET 11 - HA VAL 53 far 0 60 0 - 9.8-29.6 Violated in 0 structures by 0.00 A. Peak 9845 from aliabs.peaks (2.01, 4.08, 62.29 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.94: HG3 PRO 52 + HA VAL 53 OK 94 98 100 96 4.7-6.2 1.8/1365=34, 2.3/1357=34...(10) QE MET 11 - HA VAL 53 far 5 93 5 - 7.5-22.6 HB2 GLN 111 - HA VAL 53 far 5 92 5 - 8.1-11.5 QE MET 113 - HA VAL 53 far 0 100 0 - 8.4-12.2 HB ILE 56 - HA VAL 53 far 0 78 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 9846 from aliabs.peaks (1.90, 4.08, 62.29 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLN 111 - HA VAL 53 poor 13 100 45 29 7.2-10.1 ~9293=12, ~3608=10, ~10180=8 HB3 LYS 24 - HA VAL 53 far 0 100 0 - 8.8-21.4 Violated in 20 structures by 1.69 A. Peak 9847 from aliabs.peaks (2.42, 0.94, 22.18 ppm; 4.52 A): 3 out of 18 assignments used, quality = 1.00: QE MET 46 + QG1 VAL 53 OK 100 100 100 100 1.6-4.2 10489/2.1=92, 10493=77...(28) HG2 MET 46 + QG1 VAL 53 OK 87 87 100 100 2.2-5.4 10707/2.1=59...(37) HG3 GLN 25 + QG1 VAL 63 OK 41 45 90 100 2.2-7.4 ~9829=55, ~9830=52...(32) HG2 GLN 47 - QG1 VAL 53 far 15 99 15 - 5.4-8.7 HG3 MET 59 - QG1 VAL 63 far 5 45 10 - 5.0-9.3 HG2 MET 59 - QG1 VAL 63 far 2 41 5 - 5.7-9.1 HG2 MET 68 - QG1 VAL 63 far 0 50 0 - 6.1-9.9 HG2 MET 11 - QG1 VAL 63 far 0 38 0 - 6.2-15.0 HG3 GLN 47 - QG1 VAL 53 far 0 99 0 - 6.3-9.3 HG3 GLN 25 - QG1 VAL 53 far 0 89 0 - 7.2-15.2 QE MET 46 - QG1 VAL 63 far 0 57 0 - 8.5-12.7 HG2 MET 11 - QG1 VAL 53 far 0 78 0 - 8.9-21.4 HG3 MET 59 - QG1 VAL 53 far 0 89 0 - 9.1-13.2 HB3 PRO 118 - QG1 VAL 53 far 0 100 0 - 9.1-13.7 HB3 PRO 33 - QG1 VAL 63 far 0 47 0 - 9.2-17.1 HG3 GLN 133 - QG1 VAL 53 far 0 100 0 - 9.4-15.0 HB ILE 91 - QG1 VAL 63 far 0 51 0 - 9.6-13.0 HG2 MET 59 - QG1 VAL 53 far 0 83 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 9848 from aliabs.peaks (7.17, 1.03, 20.95 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.98: QE TYR 115 + QG2 VAL 53 OK 95 96 100 100 3.0-4.9 2.2/8236=78, 8237/2.1=77...(24) QE TYR 115 + QG2 THR 110 OK 56 66 90 94 1.8-6.4 2.2/9278=56...(18) QD TYR 117 - QG2 VAL 53 far 4 71 5 - 5.4-10.4 QD TYR 27 - QG2 VAL 53 far 0 83 0 - 6.4-12.4 QD TYR 117 - QG2 THR 110 far 0 44 0 - 6.4-9.1 H LYS 36 - QG2 VAL 53 far 0 76 0 - 9.7-12.3 Violated in 1 structures by 0.00 A. Peak 9849 from aliabs.peaks (7.04, 1.03, 20.95 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 9850 from aliabs.peaks (1.98, 0.54, 10.83 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.98: HB ILE 56 + QD1 ILE 58 OK 92 99 100 93 2.8-5.3 2.1/10135=85...(6) HB VAL 63 + QD1 ILE 58 OK 76 76 100 100 1.8-4.3 3.0/8284=83, 2.1/8351=79...(25) QE MET 11 - QD1 ILE 58 poor 19 93 20 - 4.2-9.1 QE MET 59 - QD1 ILE 58 far 10 65 15 - 4.5-8.0 HB3 MET 11 - QD1 ILE 58 far 4 87 5 - 4.8-13.7 HB2 GLN 111 - QD1 ILE 58 far 0 95 0 - 6.0-9.9 HB2 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 9851 from aliabs.peaks (4.21, 1.34, 16.46 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.71: HA ILE 101 + QB ALA 60 OK 71 100 75 95 2.2-7.3 3361/10177=68...(12) HA THR 102 - QB ALA 60 far 5 100 5 - 6.1-10.3 HA LYS 93 - QB ALA 60 far 5 95 5 - 5.5-10.8 HB THR 102 - QB ALA 60 far 4 76 5 - 6.1-11.1 Violated in 7 structures by 0.61 A. Peak 9852 from aliabs.peaks (2.26, 1.34, 16.46 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.97: HG3 GLN 62 + QB ALA 60 OK 83 100 95 87 2.4-6.4 9828=28, 4.9/8315=26...(18) HG2 GLN 62 + QB ALA 60 OK 81 100 95 86 2.4-6.9 4.9/8315=26, 9828=26...(17) HB3 PRO 12 - QB ALA 60 poor 18 87 55 38 2.9-11.9 2.3/11136=10...(7) Violated in 2 structures by 0.07 A. Peak 9853 from aliabs.peaks (2.91, 3.60, 57.58 ppm; 4.67 A): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 61 + HA LYS 61 OK 100 100 100 100 3.7-6.0 5.8=51, 1739/3.0=38...(33) HE2 LYS 61 + HA LYS 61 OK 100 100 100 100 3.5-6.0 5.8=51, 1739/3.0=38...(33) HB3 HIS 14 + HA LYS 61 OK 27 97 40 70 2.1-10.9 126/9854=25, ~9855=12...(12) Violated in 2 structures by 0.01 A. Peak 9854 from aliabs.peaks (4.52, 3.60, 57.58 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.93: HA ASP 13 + HA LYS 61 OK 85 100 85 100 1.9-8.6 8005/3.0=84, 8006/3.0=80...(16) HA HIS 14 + HA LYS 61 OK 56 99 75 76 1.8-11.5 9855/3.0=25, 9856/3.0=21...(15) HA PRO 98 - HA LYS 61 far 0 76 0 - 6.7-11.2 Violated in 2 structures by 0.21 A. Peak 9855 from aliabs.peaks (4.52, 2.08, 30.20 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.85: HA ASP 13 + HB3 LYS 61 OK 75 99 75 100 2.5-9.3 8005/1.8=95, 8006=92...(13) HA HIS 14 + HB3 LYS 61 OK 41 100 55 74 2.0-12.7 9856/1.8=25, 9854/3.0=24...(16) HA PRO 98 - HB3 LYS 61 far 0 65 0 - 7.6-10.7 Violated in 7 structures by 0.52 A. Peak 9856 from aliabs.peaks (4.51, 1.96, 30.20 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.67: HA ASP 13 + HB2 LYS 61 OK 57 96 60 100 1.6-10.1 8005=93, 8006/1.8=72...(14) HA HIS 14 + HB2 LYS 61 OK 23 100 35 65 2.4-13.6 9855/1.8=21, 9854/3.0=17...(18) Violated in 10 structures by 0.96 A. Peak 9857 from aliabs.peaks (4.52, 1.59, 28.90 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: HA ASP 13 + HD3 LYS 61 OK 94 99 95 100 2.3-6.6 8005/3.6=59, 8006/3.6=56...(18) HA ASP 13 + HD2 LYS 61 OK 94 99 95 100 2.1-7.0 8005/3.6=59, 8006/3.6=56...(18) HA HIS 14 - HD2 LYS 61 poor 20 100 20 - 2.0-10.6 HA HIS 14 - HD3 LYS 61 poor 20 100 20 - 3.3-10.7 HA PRO 98 - HD3 LYS 61 far 7 65 10 - 4.6-11.9 HA PRO 98 - HD2 LYS 61 far 7 65 10 - 4.1-11.9 HA GLU 28 - HD3 LYS 61 far 0 63 0 - 9.0-22.1 HA GLU 28 - HD2 LYS 61 far 0 63 0 - 9.9-20.4 Violated in 3 structures by 0.11 A. Peak 9858 from aliabs.peaks (4.53, 2.91, 41.80 ppm; 4.67 A): 2 out of 10 assignments used, quality = 0.96: HA ASP 13 + HE2 LYS 61 OK 83 98 85 99 1.9-7.3 8005/4.8=54, 8006/4.8=52...(16) HA ASP 13 + HE3 LYS 61 OK 79 99 80 99 1.8-8.7 8005/4.8=54, 8006/4.8=52...(17) HA HIS 14 - HE3 LYS 61 poor 18 92 20 - 4.2-12.4 HA HIS 14 - HE2 LYS 61 poor 18 90 20 - 3.7-11.2 HA PRO 98 - HE3 LYS 61 far 14 92 15 - 5.5-12.8 HA PRO 98 - HE2 LYS 61 far 14 90 15 - 5.0-13.4 HA LEU 97 - HE3 LYS 61 far 0 60 0 - 6.5-12.2 HA LEU 97 - HE2 LYS 61 far 0 58 0 - 7.2-12.4 HA GLU 28 - HE3 LYS 61 far 0 90 0 - 8.6-20.6 HA GLU 28 - HE2 LYS 61 far 0 89 0 - 9.7-21.7 Violated in 6 structures by 0.32 A. Peak 9859 from aliabs.peaks (3.19, 4.71, 54.66 ppm; 5.01 A): 5 out of 8 assignments used, quality = 1.00: HD3 ARG 55 + HA ARG 55 OK 99 100 100 100 2.0-4.7 5.3=87, 1437/2.9=47...(11) HD2 ARG 55 + HA ARG 55 OK 97 97 100 100 2.1-4.5 5.3=87, 1437/2.9=46...(11) HB3 TYR 117 + HA LEU 116 OK 43 55 100 79 4.3-6.1 ~3908=21, ~9380=18...(12) HG3 MET 46 + HA LEU 116 OK 33 57 90 65 3.2-7.8 ~10686=18, 10692/3.9=15...(14) HA LEU 39 + HA LEU 116 OK 30 80 60 62 4.8-8.4 9376/3.9=36, 9373/4.0=21...(5) HA LEU 39 - HA ARG 55 far 0 99 0 - 6.5-12.6 HG3 MET 46 - HA ARG 55 far 0 76 0 - 8.5-12.4 HD2 ARG 140 - HA LEU 116 far 0 52 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 9860 from aliabs.peaks (2.73, 1.56, 26.43 ppm; 5.15 A): 3 out of 22 assignments used, quality = 0.71: HB2 ASN 54 + HG3 ARG 55 OK 38 98 85 46 2.4-7.7 4.5/10617=29...(4) HG3 MET 113 + HG2 ARG 109 OK 36 67 60 89 4.4-10.0 5.2/10611=34, ~9338=34...(12) HB2 ASN 54 + HG2 ARG 55 OK 27 98 60 46 3.1-7.8 4.5/10617=29...(4) HG3 MET 113 - HG3 ARG 109 poor 16 35 60 78 3.6-9.4 ~9338=34, 3.3/9336=22...(9) HE2 LYS 114 - HG2 ARG 109 poor 8 40 20 - 5.5-12.4 HB3 PHE 43 - HG2 ARG 55 far 5 97 5 - 6.4-14.5 HB3 ASP 16 - HG2 ARG 55 far 0 99 0 - 7.0-15.9 HB2 ASN 96 - HG3 ARG 109 far 0 37 0 - 7.3-19.2 HE2 LYS 114 - HG3 ARG 55 far 0 62 0 - 7.4-18.7 HB3 PHE 43 - HG3 ARG 55 far 0 97 0 - 7.7-15.4 HB2 ASN 96 - HG2 ARG 109 far 0 72 0 - 7.9-20.2 HB3 ASP 16 - HG3 ARG 55 far 0 98 0 - 7.9-17.3 HE3 LYS 76 - HG3 ARG 109 far 0 22 0 - 8.1-14.4 HE2 LYS 114 - HG2 ARG 55 far 0 63 0 - 8.2-19.5 HB2 ASN 84 - HG2 ARG 109 far 0 70 0 - 8.5-12.5 HB3 ASP 137 - HG3 ARG 109 far 0 25 0 - 8.7-11.8 HB2 ASN 84 - HG3 ARG 109 far 0 36 0 - 8.7-12.9 HE3 LYS 76 - HG2 ARG 109 far 0 44 0 - 9.0-13.6 HB3 TYR 70 - HG2 ARG 109 far 0 73 0 - 9.1-14.2 HE2 LYS 76 - HG3 ARG 109 far 0 27 0 - 9.2-15.1 HB3 ASP 137 - HG2 ARG 109 far 0 50 0 - 9.3-11.8 HB3 ASP 13 - HG3 ARG 55 far 0 93 0 - 9.5-20.3 Violated in 5 structures by 0.15 A. Peak 9861 from aliabs.peaks (1.35, 1.56, 26.43 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.25: HG12 ILE 83 + HG2 ARG 109 OK 25 38 65 100 2.1-6.5 8921/8920=40...(35) HG LEU 132 - HG2 ARG 109 far 0 44 0 - 6.4-10.5 HG LEU 132 - HG3 ARG 109 far 0 22 0 - 6.5-10.7 HB3 LEU 39 - HG2 ARG 55 far 0 71 0 - 6.6-14.0 HB3 LEU 39 - HG3 ARG 55 far 0 70 0 - 6.8-14.9 HG2 LYS 85 - HG2 ARG 109 far 0 63 0 - 8.9-13.2 HG2 LYS 85 - HG3 ARG 109 far 0 32 0 - 9.4-13.5 Violated in 16 structures by 0.96 A. Peak 9862 from aliabs.peaks (7.14, 3.36, 49.79 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 106 - HD3 PRO 57 far 4 89 5 - 8.2-19.5 HZ PHE 106 - HD2 PRO 57 far 0 95 0 - 9.1-19.2 QD PHE 106 - HD3 PRO 57 far 0 85 0 - 9.2-14.3 QD PHE 106 - HD2 PRO 57 far 0 90 0 - 9.6-14.1 Violated in 20 structures by 3.60 A. Peak 9863 from aliabs.peaks (1.61, 0.57, 16.74 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.95: HD2 LYS 61 + QG2 ILE 58 OK 82 92 95 94 3.3-6.6 5.2/8279=39, 3.6/8273=32...(13) HD3 LYS 61 + QG2 ILE 58 OK 72 90 85 94 4.4-6.9 5.2/8279=39, 3.6/8273=32...(13) HB2 LEU 97 - QG2 ILE 58 poor 20 99 20 - 4.1-9.9 HB3 LEU 64 - QG2 ILE 58 far 9 89 10 - 4.5-7.4 HD2 LYS 24 - QG2 ILE 58 far 0 89 0 - 6.0-15.0 HG LEU 108 - QG2 ILE 58 far 0 100 0 - 8.6-12.7 Violated in 4 structures by 0.15 A. Peak 9864 from aliabs.peaks (2.88, 0.57, 16.74 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 9865 from aliabs.peaks (1.23, 4.57, 54.70 ppm; 5.61 A): 4 out of 6 assignments used, quality = 1.00: HG12 ILE 101 + HA MET 59 OK 95 100 95 100 1.9-7.3 8316/4.9=59...(30) HG12 ILE 58 + HA MET 59 OK 94 99 95 100 5.8-7.1 3.2/8293=93, ~1592=67...(12) QG2 THR 107 + HA MET 59 OK 77 89 100 87 2.5-6.0 10567/1599=40...(11) HG13 ILE 58 + HA MET 59 OK 23 93 25 100 6.1-7.4 3.2/8293=93, ~1592=67...(12) HG2 LYS 61 - HA MET 59 poor 18 78 30 75 6.6-9.1 4.9/8314=49...(5) HG3 LYS 61 - HA MET 59 far 0 60 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 9866 from aliabs.peaks (0.63, 0.95, 20.53 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.97: QD1 ILE 56 + QG2 VAL 63 OK 90 92 100 98 1.7-5.1 10597/8352=36, ~8356=33...(33) QD2 LEU 64 + QG2 VAL 63 OK 73 83 90 98 3.3-6.2 2.1/8353=74, 3.1/8352=45...(15) QD2 LEU 79 - QG2 VAL 63 far 0 100 0 - 9.6-13.7 Violated in 2 structures by 0.08 A. Peak 9867 from aliabs.peaks (2.12, 0.95, 20.53 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.73: HB3 GLN 25 + QG2 VAL 63 OK 73 87 85 100 1.7-9.0 1.8/9830=71, 9872/2.1=37...(29) HG2 GLN 111 - QG2 VAL 63 far 0 98 0 - 5.8-9.3 HB3 LYS 36 - QG2 VAL 63 far 0 89 0 - 6.8-13.0 HB VAL 53 - QG2 VAL 63 far 0 97 0 - 7.7-11.9 Violated in 8 structures by 0.69 A. Peak 9868 from aliabs.peaks (2.22, 0.95, 20.53 ppm; 3.49 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLU 28 - QG2 VAL 63 poor 16 99 30 54 2.0-8.8 ~8355=24, 8052/1803=8...(11) HB3 PRO 57 - QG2 VAL 63 poor 13 63 20 - 3.7-8.6 HG2 GLU 28 - QG2 VAL 63 poor 9 100 40 22 1.8-9.5 ~10937=10, 325/8056=7...(4) HB3 PRO 12 - QG2 VAL 63 far 4 81 5 - 4.7-13.0 Violated in 16 structures by 0.98 A. Peak 9869 from aliabs.peaks (0.66, 0.93, 21.61 ppm; 3.64 A): 2 out of 9 assignments used, quality = 0.82: QD1 ILE 56 + QG1 VAL 63 OK 77 92 90 94 3.2-5.6 ~8356=31, 10597/11455=29...(26) QD2 LEU 66 + QG1 VAL 53 OK 21 35 85 69 2.7-7.3 11522/9356=17...(15) QD1 ILE 56 - QG1 VAL 53 poor 14 48 30 - 4.0-7.1 QD2 LEU 64 - QG1 VAL 63 far 5 97 5 - 4.3-6.7 QD2 LEU 66 - QG1 VAL 63 far 4 73 5 - 3.5-8.4 QD2 LEU 64 - QG1 VAL 53 far 3 53 5 - 5.0-8.1 HB3 LEU 116 - QG1 VAL 53 far 0 54 0 - 6.4-9.4 QD2 LEU 79 - QG1 VAL 53 far 0 31 0 - 7.2-10.9 QD1 ILE 83 - QG1 VAL 53 far 0 44 0 - 9.2-12.0 Violated in 12 structures by 0.28 A. Peak 9870 from aliabs.peaks (1.68, 0.93, 21.61 ppm; 3.57 A): 0 out of 17 assignments used, quality = 0.00: HB2 LYS 114 - QG1 VAL 53 poor 20 32 80 77 1.9-6.8 10490/10493=23...(15) HG LEU 26 - QG1 VAL 63 poor 19 95 20 - 3.8-8.2 HB2 LEU 95 - QG1 VAL 63 far 5 97 5 - 3.2-11.3 HB2 PRO 57 - QG1 VAL 63 far 4 85 5 - 4.5-8.5 HB3 LEU 95 - QG1 VAL 63 far 3 68 5 - 3.2-11.5 HB2 ARG 145 - QG1 VAL 53 far 3 55 5 - 4.8-19.9 HB2 PRO 57 - QG1 VAL 53 far 0 43 0 - 5.6-10.0 HB2 MET 68 - QG1 VAL 63 far 0 100 0 - 6.0-9.6 HG LEU 97 - QG1 VAL 63 far 0 99 0 - 6.1-12.6 HG2 ARG 140 - QG1 VAL 53 far 0 38 0 - 6.7-15.4 HD2 LYS 48 - QG1 VAL 53 far 0 52 0 - 7.1-11.1 HD3 LYS 48 - QG1 VAL 53 far 0 57 0 - 7.1-11.4 HD3 LYS 93 - QG1 VAL 63 far 0 96 0 - 7.3-14.2 HG13 ILE 136 - QG1 VAL 53 far 0 53 0 - 7.6-13.1 HG LEU 26 - QG1 VAL 53 far 0 50 0 - 7.7-11.0 HB3 LEU 95 - QG1 VAL 53 far 0 32 0 - 9.2-16.4 HB2 LEU 95 - QG1 VAL 53 far 0 52 0 - 9.6-16.2 Violated in 9 structures by 0.34 A. Peak 9871 from aliabs.peaks (1.18, 0.93, 21.61 ppm; 3.24 A): 0 out of 16 assignments used, quality = 0.00: QG2 THR 18 - QG1 VAL 63 poor 20 99 20 - 1.8-10.8 HG12 ILE 56 - QG1 VAL 63 poor 19 97 20 - 3.8-6.3 HG13 ILE 56 - QG1 VAL 53 poor 11 35 30 - 3.1-8.9 QD1 LEU 26 - QG1 VAL 63 far 8 81 10 - 3.1-7.9 HG13 ILE 56 - QG1 VAL 63 far 7 73 10 - 3.0-7.2 HG12 ILE 56 - QG1 VAL 53 far 5 52 10 - 4.2-8.6 HG LEU 64 - QG1 VAL 63 far 3 68 5 - 4.6-7.2 QD1 LEU 69 - QG1 VAL 63 far 0 100 0 - 5.9-9.9 QD1 LEU 26 - QG1 VAL 53 far 0 40 0 - 6.3-9.1 QD1 LEU 69 - QG1 VAL 53 far 0 57 0 - 6.6-11.0 QG2 THR 92 - QG1 VAL 63 far 0 87 0 - 6.8-10.7 HB3 LEU 108 - QG1 VAL 63 far 0 90 0 - 6.9-13.0 QG2 THR 18 - QG1 VAL 53 far 0 55 0 - 6.9-20.4 HG LEU 64 - QG1 VAL 53 far 0 32 0 - 7.0-10.5 HB3 LEU 108 - QG1 VAL 53 far 0 47 0 - 9.4-12.2 QG2 THR 92 - QG1 VAL 53 far 0 44 0 - 9.7-12.6 Violated in 14 structures by 0.55 A. Peak 9872 from aliabs.peaks (2.12, 0.93, 21.61 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.91: HB3 GLN 25 + QG1 VAL 63 OK 82 92 90 100 1.6-8.2 9867/2.1=73, ~9830=46...(27) HB VAL 53 + QG1 VAL 53 OK 49 49 100 100 2.1-2.1 2.1=100 HB3 LYS 36 - QG1 VAL 63 far 0 93 0 - 5.2-14.4 HG2 GLN 111 - QG1 VAL 53 far 0 51 0 - 6.2-9.9 HG2 PRO 118 - QG1 VAL 53 far 0 55 0 - 7.2-12.7 HG3 PRO 118 - QG1 VAL 53 far 0 28 0 - 7.4-13.1 HG2 GLN 111 - QG1 VAL 63 far 0 96 0 - 7.4-11.0 HB3 GLN 25 - QG1 VAL 53 far 0 48 0 - 8.3-16.1 HB VAL 53 - QG1 VAL 63 far 0 93 0 - 8.3-13.0 HG2 PRO 33 - QG1 VAL 63 far 0 90 0 - 9.6-17.2 HB2 GLN 133 - QG1 VAL 53 far 0 31 0 - 9.6-15.8 HB3 LYS 36 - QG1 VAL 53 far 0 49 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 9873 from aliabs.peaks (2.19, 0.93, 21.61 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.83: HB2 GLN 25 + QG1 VAL 63 OK 74 87 85 100 1.8-7.6 9830/2.1=75, ~9829=50...(28) HB2 MET 46 + QG1 VAL 53 OK 36 58 65 97 2.4-7.2 1084/10493=40...(23) HG2 GLU 28 - QG1 VAL 63 poor 19 65 60 48 1.8-9.9 ~9868=20, 1.8/10937=15...(7) HB3 PRO 57 - QG1 VAL 63 far 5 100 5 - 5.1-8.7 HB3 PRO 57 - QG1 VAL 53 far 3 57 5 - 4.6-9.0 HB2 MET 113 - QG1 VAL 53 far 0 57 0 - 6.3-10.5 HB2 GLN 25 - QG1 VAL 53 far 0 44 0 - 7.4-16.0 Violated in 8 structures by 0.22 A. Peak 9874 from aliabs.peaks (2.88, 0.95, 20.53 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASP 32 - QG2 VAL 63 far 0 92 0 - 7.8-12.3 Violated in 20 structures by 5.93 A. Peak 9875 from aliabs.peaks (4.15, 0.93, 21.61 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.69: HA LEU 64 + QG1 VAL 63 OK 69 71 100 97 3.1-5.4 3.0/1802=47, 9831/2.1=45...(17) HB2 SER 44 - QG1 VAL 53 far 0 56 0 - 6.9-9.8 HA ARG 145 - QG1 VAL 53 far 0 28 0 - 7.0-22.2 HB3 SER 44 - QG1 VAL 53 far 0 57 0 - 7.1-10.0 HA PHE 38 - QG1 VAL 53 far 0 48 0 - 8.2-13.5 HA LEU 64 - QG1 VAL 53 far 0 34 0 - 8.9-12.0 Violated in 18 structures by 0.56 A. Peak 9876 from aliabs.peaks (4.36, 0.93, 21.61 ppm; 4.35 A): 3 out of 10 assignments used, quality = 0.96: HA ASP 65 + QG1 VAL 63 OK 94 100 100 94 3.2-5.4 8387/2.1=44, ~11453=38...(13) HA ILE 56 + QG1 VAL 53 OK 23 48 70 69 3.7-6.4 11305=55, 3.8/11612=10...(6) HB THR 51 + QG1 VAL 53 OK 21 58 55 67 4.9-9.0 10487/10493=52...(5) HA ASN 96 - QG1 VAL 63 poor 17 87 20 - 4.8-11.4 HA PRO 12 - QG1 VAL 63 far 7 71 10 - 4.0-13.7 HA ILE 56 - QG1 VAL 63 far 5 92 5 - 3.7-7.5 HA ASP 65 - QG1 VAL 53 far 0 57 0 - 6.5-11.5 HA ASN 96 - QG1 VAL 53 far 0 44 0 - 8.9-18.3 HA ARG 144 - QG1 VAL 53 far 0 53 0 - 9.0-21.4 HA TYR 70 - QG1 VAL 53 far 0 51 0 - 9.5-14.0 Violated in 4 structures by 0.02 A. Peak 9877 from aliabs.peaks (4.43, 0.93, 21.61 ppm; 3.91 A): 1 out of 9 assignments used, quality = 1.00: HA ILE 58 + QG1 VAL 63 OK 100 100 100 100 3.5-4.8 8363/2.1=72...(20) HB THR 18 - QG1 VAL 63 far 15 100 15 - 2.4-13.4 HA PRO 57 - QG1 VAL 63 far 5 93 5 - 4.2-8.2 HA PRO 57 - QG1 VAL 53 far 2 49 5 - 5.2-9.5 HA ASP 40 - QG1 VAL 53 far 0 57 0 - 6.2-10.6 HA PRO 33 - QG1 VAL 63 far 0 87 0 - 7.7-15.1 HA ASP 40 - QG1 VAL 63 far 0 100 0 - 7.9-14.8 HA ILE 58 - QG1 VAL 53 far 0 57 0 - 8.7-12.1 HB THR 18 - QG1 VAL 53 far 0 57 0 - 9.2-23.2 Violated in 16 structures by 0.29 A. Peak 9878 from aliabs.peaks (0.78, 4.18, 53.78 ppm; 4.53 A): 3 out of 7 assignments used, quality = 0.80: QD2 LEU 95 + HA LEU 64 OK 62 83 95 79 1.9-7.1 9853/6622=53...(10) QD1 LEU 108 + HA LEU 64 OK 31 96 45 71 4.6-7.2 10168=19, 2.1/9266=16...(14) QD2 LEU 108 + HA LEU 64 OK 24 87 40 69 5.0-8.6 9266=17, 2.1/10168=15...(14) QD2 LEU 72 - HA LEU 64 far 5 93 5 - 5.8-10.3 QD1 LEU 72 - HA LEU 64 far 0 99 0 - 7.6-10.8 QG2 VAL 73 - HA LEU 64 far 0 100 0 - 8.0-10.2 QD1 LEU 79 - HA LEU 64 far 0 78 0 - 9.9-13.1 Violated in 3 structures by 0.10 A. Peak 9879 from aliabs.peaks (1.79, 0.65, 25.42 ppm; 3.32 A): 2 out of 14 assignments used, quality = 1.00: HG2 PRO 57 + QD2 LEU 64 OK 99 99 100 100 1.6-3.2 8267=73, 1.8/11012=61...(35) HB3 MET 59 + QD2 LEU 64 OK 48 90 60 89 2.9-6.2 4.2/10409=27...(28) HB2 LYS 24 - QD2 LEU 64 far 4 78 5 - 3.9-12.1 HB3 MET 68 - QD2 LEU 64 far 0 60 0 - 6.8-9.0 HB3 ARG 55 - QD2 LEU 64 far 0 97 0 - 7.0-9.7 HG LEU 72 - QD2 LEU 64 far 0 97 0 - 7.5-11.5 HB3 ARG 145 - QD2 LEU 64 far 0 100 0 - 7.5-20.5 HB3 ARG 35 - QD2 LEU 64 far 0 68 0 - 7.7-12.6 HG LEU 39 - QD2 LEU 64 far 0 81 0 - 7.9-10.2 HB3 LEU 72 - QD2 LEU 64 far 0 92 0 - 7.9-11.3 HD2 LYS 34 - QD2 LEU 64 far 0 100 0 - 8.1-14.5 HB2 MET 11 - QD2 LEU 64 far 0 76 0 - 8.3-17.2 HD3 LYS 34 - QD2 LEU 64 far 0 99 0 - 9.1-15.0 HB ILE 83 - QD2 LEU 64 far 0 76 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 9880 from aliabs.peaks (1.99, 0.65, 25.42 ppm; 3.49 A): 3 out of 8 assignments used, quality = 1.00: HB2 GLN 111 + QD2 LEU 64 OK 97 100 100 98 1.9-3.6 3.0/8373=50, 3.0/8372=45...(25) QE MET 59 + QD2 LEU 64 OK 77 85 95 96 1.6-5.5 10409=41, 3.4/8374=20...(33) HB ILE 56 + QD2 LEU 64 OK 38 100 40 96 4.1-7.6 2.1/1846=39, ~11010=20...(33) QE MET 11 - QD2 LEU 64 far 0 99 0 - 5.4-13.2 HB VAL 63 - QD2 LEU 64 far 0 92 0 - 5.7-7.7 QE MET 113 - QD2 LEU 64 far 0 92 0 - 6.2-9.2 HB3 MET 11 - QD2 LEU 64 far 0 68 0 - 7.3-16.4 HB2 LYS 34 - QD2 LEU 64 far 0 65 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 9881 from aliabs.peaks (3.07, 0.87, 22.38 ppm; 5.31 A): 0 out of 6 assignments used, quality = 0.00: HB3 TRP 88 - QD1 LEU 64 lone 10 100 70 14 4.8-11.2 1281/1851=6, 9011/1852=4...(4) HB3 TRP 88 - QD2 LEU 97 lone 4 68 55 11 4.5-8.6 9011/9027=7, 9198/9195=2 HB3 HIS 10 - QD2 LEU 97 far 0 62 0 - 7.1-19.6 HB2 TYR 27 - QD1 LEU 64 far 0 93 0 - 7.5-12.8 HE3 LYS 34 - QD1 LEU 64 far 0 92 0 - 8.0-16.4 HE2 LYS 34 - QD1 LEU 64 far 0 85 0 - 8.2-17.0 Violated in 11 structures by 0.32 A. Peak 9882 from aliabs.peaks (4.02, 0.65, 25.42 ppm; 4.89 A): 3 out of 6 assignments used, quality = 1.00: HA VAL 63 + QD2 LEU 64 OK 99 100 100 99 4.8-5.9 3.6/9845=70, ~8353=54...(17) HB THR 107 + QD2 LEU 64 OK 89 99 90 99 3.8-6.4 10401/10409=61...(27) HA LEU 69 + QD2 LEU 64 OK 88 93 95 99 4.4-6.5 3.9/8478=73...(16) HA MET 113 - QD2 LEU 64 far 4 73 5 - 6.3-8.8 HB2 SER 103 - QD2 LEU 64 far 0 97 0 - 7.3-11.4 HA LYS 114 - QD2 LEU 64 far 0 78 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 9883 from aliabs.peaks (7.31, 0.65, 25.42 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.95: QD TYR 115 + QD2 LEU 64 OK 95 100 100 95 2.8-5.5 2.2/9884=78...(15) H PHE 67 - QD2 LEU 64 far 15 100 15 - 5.9-7.2 QE PHE 106 - QD2 LEU 64 far 0 71 0 - 6.8-11.8 HZ2 TRP 17 - QD2 LEU 64 far 0 73 0 - 8.6-16.3 Violated in 3 structures by 0.09 A. Peak 9884 from aliabs.peaks (7.18, 0.65, 25.42 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 115 + QD2 LEU 64 OK 98 99 100 100 2.2-5.2 2.2/9883=71, 10282=56...(21) QD TYR 27 - QD2 LEU 64 far 5 100 5 - 6.0-11.8 Violated in 2 structures by 0.05 A. Peak 9885 from aliabs.peaks (0.61, 4.36, 52.38 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 66 + HA ASP 65 OK 96 96 100 100 2.7-5.2 1906/6634=84...(16) QG1 VAL 71 - HA ASP 65 far 0 83 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 9886 from aliabs.peaks (0.81, 4.36, 52.38 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 95 + HA ASP 65 OK 93 93 100 100 3.3-6.3 8730/3.0=85, 9853/3.0=85...(15) QD1 LEU 95 + HA ASP 65 OK 55 85 65 100 3.8-8.6 ~8730=60, ~9853=59...(20) QD2 LEU 72 - HA ASP 65 poor 17 83 20 - 6.2-10.0 HG LEU 42 - HA ASP 65 far 0 92 0 - 8.5-13.7 Violated in 8 structures by 0.18 A. Peak 9887 from aliabs.peaks (1.83, 3.04, 38.87 ppm; 5.35 A): 2 out of 20 assignments used, quality = 0.98: HB3 MET 68 + HB3 ASP 65 OK 95 100 95 100 2.9-7.2 11480=73, ~11529=68...(18) HB2 LYS 24 + HB3 ASP 65 OK 60 97 65 95 3.1-9.8 3.0/10901=71...(14) HD3 LYS 34 - HB2 PHE 67 poor 19 22 85 - 1.8-12.7 HB3 MET 68 - HB2 PHE 67 poor 18 41 45 - 5.6-7.4 HB2 LYS 24 - HB2 TYR 27 poor 11 56 20 - 3.8-11.9 HD3 LYS 34 - HB3 ASP 65 poor 8 68 45 27 4.5-13.7 11234/6654=11...(6) HD3 LYS 36 - HB2 PHE 67 far 6 40 15 - 6.0-10.3 HD3 LYS 36 - HB2 TYR 27 far 6 60 10 - 6.7-10.5 HB2 LYS 24 - HB2 PHE 67 far 6 37 15 - 4.3-13.4 HB3 LEU 72 - HB3 ASP 65 far 4 87 5 - 6.7-10.6 HG2 PRO 57 - HB3 ASP 65 far 3 65 5 - 6.7-10.8 HB2 ARG 124 - HB2 PHE 67 far 2 34 5 - 5.7-13.1 HD3 LYS 34 - HB2 TYR 27 far 0 35 0 - 7.0-14.0 HB3 MET 68 - HB2 TYR 27 far 0 60 0 - 7.6-14.7 HB2 LYS 93 - HB3 ASP 65 far 0 90 0 - 7.7-15.3 HB3 LEU 72 - HB2 PHE 67 far 0 31 0 - 7.8-12.4 HD3 LYS 36 - HB3 ASP 65 far 0 100 0 - 8.7-15.1 HB2 MET 11 - HB2 TYR 27 far 0 57 0 - 8.8-25.6 HG2 PRO 57 - HB2 TYR 27 far 0 33 0 - 8.9-16.4 HG2 PRO 57 - HB2 PHE 67 far 0 21 0 - 9.5-14.5 Violated in 1 structures by 0.02 A. Peak 9888 from aliabs.peaks (7.68, 4.36, 52.38 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: H LEU 97 - HA ASP 65 far 9 87 10 - 5.0-11.5 Violated in 20 structures by 3.70 A. Peak 9889 from aliabs.peaks (1.02, 0.60, 21.23 ppm; 2.95 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + QD1 LEU 66 OK 97 97 100 99 1.6-3.5 9393=67, 10690/3.1=29...(41) QD2 LEU 69 + QD1 LEU 66 OK 88 100 95 93 1.7-4.9 8478=57, 8462/1907=29...(28) QD2 LEU 116 + QD1 LEU 66 OK 86 87 100 99 1.8-4.1 2.1/9393=51, 2.1/9865=29...(41) QG2 VAL 53 - QD1 LEU 66 far 14 96 15 - 3.9-5.9 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 5.8-7.2 HG12 ILE 136 - QD1 LEU 66 far 0 93 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 9890 from aliabs.peaks (1.91, 0.60, 21.23 ppm; 3.97 A): 2 out of 11 assignments used, quality = 0.99: HB3 LEU 69 + QD1 LEU 66 OK 97 100 100 97 2.9-5.4 3.2/8478=49...(25) HB3 GLN 111 + QD1 LEU 66 OK 57 97 100 59 2.8-5.0 2047/8478=16...(12) HB3 LYS 24 - QD1 LEU 66 far 5 97 5 - 4.4-10.9 HB2 MET 59 - QD1 LEU 66 far 0 100 0 - 6.7-9.8 HG3 PRO 12 - QD1 LEU 66 far 0 93 0 - 7.2-17.3 QE MET 68 - QD1 LEU 66 far 0 99 0 - 7.2-8.2 HB3 LYS 93 - QD1 LEU 66 far 0 87 0 - 9.1-14.3 HG13 ILE 83 - QD1 LEU 66 far 0 83 0 - 9.3-11.4 HB2 GLN 62 - QD1 LEU 66 far 0 96 0 - 9.5-11.8 HB3 PRO 52 - QD1 LEU 66 far 0 63 0 - 9.7-12.0 HB3 LEU 132 - QD1 LEU 66 far 0 60 0 - 10.0-12.5 Violated in 1 structures by 0.00 A. Peak 9891 from aliabs.peaks (1.16, 0.60, 21.23 ppm; 3.33 A): 3 out of 7 assignments used, quality = 0.95: HG LEU 64 + QD1 LEU 66 OK 73 96 100 77 2.7-4.8 8353/10990=35...(13) QD1 LEU 69 + QD1 LEU 66 OK 67 87 85 91 1.8-5.0 2.1/8478=49, 3.2/9890=25...(19) HG12 ILE 56 + QD1 LEU 66 OK 45 71 70 91 3.0-7.7 3.2/9864=32, 9863/2.1=17...(22) QG2 THR 92 - QD1 LEU 66 far 0 100 0 - 6.2-8.7 QG2 THR 18 - QD1 LEU 66 far 0 78 0 - 7.0-17.5 HB2 LEU 72 - QD1 LEU 66 far 0 83 0 - 8.1-9.9 QB ALA 105 - QD1 LEU 66 far 0 60 0 - 9.3-10.7 Violated in 7 structures by 0.07 A. Peak 9892 from aliabs.peaks (0.89, 0.60, 21.23 ppm; 3.25 A): 2 out of 10 assignments used, quality = 0.95: QG2 ILE 56 + QD1 LEU 66 OK 91 100 95 96 1.9-5.5 9901/2.1=34, 9683=30...(34) QD1 LEU 64 + QD1 LEU 66 OK 37 78 75 63 1.6-5.3 2.1/9857=38...(10) HB2 LEU 64 - QD1 LEU 66 poor 16 60 60 44 4.1-5.9 3.0/9857=30...(7) HB3 LEU 42 - QD1 LEU 66 far 0 81 0 - 4.9-7.4 QD1 LEU 97 - QD1 LEU 66 far 0 100 0 - 5.5-10.2 QD1 ILE 101 - QD1 LEU 66 far 0 100 0 - 7.9-10.1 QG2 ILE 101 - QD1 LEU 66 far 0 100 0 - 8.2-11.9 QG2 ILE 136 - QD1 LEU 66 far 0 100 0 - 8.5-10.5 QG2 ILE 83 - QD1 LEU 66 far 0 71 0 - 9.5-11.4 QG2 VAL 80 - QD1 LEU 66 far 0 90 0 - 9.5-11.9 Violated in 7 structures by 0.15 A. Peak 9893 from aliabs.peaks (0.36, 0.60, 21.23 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.82: QD2 LEU 42 + QD1 LEU 66 OK 82 99 85 98 3.7-6.4 8405/2.1=73...(20) QD1 ILE 91 - QD1 LEU 66 far 0 92 0 - 8.0-9.5 HG2 LYS 123 - QD1 LEU 66 far 0 87 0 - 8.4-13.7 Violated in 14 structures by 0.70 A. Peak 9894 from aliabs.peaks (2.11, 0.59, 20.28 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.85: HB2 GLU 75 + QG1 VAL 71 OK 81 81 100 100 3.1-5.1 1.8/8638=82, 3.0/8632=77...(17) HB VAL 73 + QG1 VAL 71 OK 21 96 25 87 5.8-6.4 6765/9940=40...(15) HB2 LEU 26 - QG1 VAL 71 far 3 65 5 - 5.5-11.3 HG2 PRO 33 - QG1 VAL 71 far 0 98 0 - 6.4-16.6 HG3 PRO 33 - QG1 VAL 71 far 0 83 0 - 6.5-17.1 HB3 LYS 36 - QG1 VAL 71 far 0 99 0 - 8.0-16.2 HB3 GLN 25 - QG1 VAL 71 far 0 99 0 - 9.2-14.5 Violated in 5 structures by 0.05 A. Peak 9895 from aliabs.peaks (1.80, 0.59, 20.28 ppm; 3.80 A): 3 out of 9 assignments used, quality = 1.00: HB3 LEU 72 + QG1 VAL 71 OK 99 99 100 100 4.0-5.2 3.4/2103=57...(41) HG LEU 72 + QG1 VAL 71 OK 84 89 95 99 4.2-5.4 2.1/10171=68...(25) HB3 MET 68 + QG1 VAL 71 OK 47 78 60 100 4.0-6.4 3.0/8438=57, 4.2/8425=52...(36) HB2 ARG 124 - QG1 VAL 71 far 14 97 15 - 4.4-7.3 HD3 LYS 34 - QG1 VAL 71 far 5 100 5 - 3.7-15.8 HD2 LYS 34 - QG1 VAL 71 far 5 99 5 - 3.3-15.8 HB2 LYS 24 - QG1 VAL 71 far 0 92 0 - 5.6-14.8 HG LEU 39 - QG1 VAL 71 far 0 63 0 - 8.4-12.8 HD3 LYS 36 - QG1 VAL 71 far 0 81 0 - 9.3-14.5 Violated in 11 structures by 0.15 A. Peak 9896 from aliabs.peaks (0.99, 0.59, 20.28 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.92: QD1 LEU 29 + QG1 VAL 71 OK 88 96 95 96 4.4-7.3 8071/6743=66...(13) QD1 LEU 116 + QG1 VAL 71 OK 36 90 40 99 6.4-8.1 ~11092=66, 10699/2.1=53...(13) HG3 ARG 35 - QG1 VAL 71 far 3 65 5 - 4.7-12.1 Violated in 14 structures by 0.27 A. Peak 9897 from aliabs.peaks (2.71, 0.60, 21.23 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.92: HB3 TYR 115 + QD1 LEU 66 OK 85 85 100 100 1.8-4.6 1.8/9898=62, 10218=43...(27) HB3 TYR 70 + QD1 LEU 66 OK 51 85 75 80 3.5-6.8 3.6/9906=39, ~4692=31...(12) HB3 MET 46 - QD1 LEU 66 far 0 92 0 - 6.3-8.8 HB3 GLU 120 - QD1 LEU 66 far 0 90 0 - 6.8-11.7 HB2 PHE 43 - QD1 LEU 66 far 0 76 0 - 6.8-8.9 HB2 ASP 32 - QD1 LEU 66 far 0 90 0 - 8.3-12.7 HB3 CYS 121 - QD1 LEU 66 far 0 100 0 - 9.9-15.3 Violated in 1 structures by 0.01 A. Peak 9898 from aliabs.peaks (2.98, 0.60, 21.23 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.72: HB2 TYR 115 + QD1 LEU 66 OK 72 76 95 100 1.9-5.7 1.8/9858=71, 4.5/9903=41...(29) HB3 TYR 27 - QD1 LEU 66 poor 18 100 25 74 3.3-11.2 8403/2.1=49, 4.5/4812=11...(12) HB3 PHE 67 - QD1 LEU 66 far 0 78 0 - 6.0-6.9 HB2 HIS 14 - QD1 LEU 66 far 0 100 0 - 6.7-16.3 HA VAL 71 - QD1 LEU 66 far 0 99 0 - 8.0-9.8 HE2 LYS 93 - QD1 LEU 66 far 0 73 0 - 9.3-14.5 HB2 ASP 30 - QD1 LEU 66 far 0 100 0 - 9.8-14.2 Violated in 6 structures by 0.21 A. Peak 9899 from aliabs.peaks (1.17, 0.69, 24.82 ppm; 3.80 A): 4 out of 9 assignments used, quality = 0.98: HG12 ILE 56 + QD2 LEU 66 OK 77 93 85 97 3.0-6.4 2.1/1919=38, 3.8/8400=35...(22) QD1 LEU 26 + QD2 LEU 66 OK 73 73 100 99 2.5-5.0 ~11466=37, 2.1/10910=35...(30) HG13 ILE 56 + QD2 LEU 66 OK 54 65 85 97 2.4-6.2 2.1/1919=38, 3.8/8400=35...(21) QD1 LEU 69 + QD2 LEU 66 OK 32 99 35 92 3.8-6.4 ~8478=44, 8474/2.1=31...(19) HG LEU 64 - QD2 LEU 66 far 11 76 15 - 3.3-7.0 QG2 THR 18 - QD2 LEU 66 far 0 97 0 - 5.3-17.8 HB3 LEU 108 - QD2 LEU 66 far 0 85 0 - 5.9-10.1 QG2 THR 92 - QD2 LEU 66 far 0 92 0 - 6.4-10.6 HB2 LEU 72 - QD2 LEU 66 far 0 98 0 - 8.7-11.4 Violated in 4 structures by 0.02 A. Peak 9900 from aliabs.peaks (1.06, 0.69, 24.82 ppm; 3.34 A): 3 out of 7 assignments used, quality = 0.98: HB2 LEU 116 + QD2 LEU 66 OK 81 99 85 96 3.6-6.8 ~9393=24, 3865=20...(35) QD2 LEU 26 + QD2 LEU 66 OK 65 73 90 99 1.6-6.3 11466/2.1=39...(34) QD2 LEU 116 + QD2 LEU 66 OK 65 65 100 99 1.6-3.9 ~9393=36, 9392/8405=24...(42) HG2 ARG 35 - QD2 LEU 66 far 10 100 10 - 3.5-10.5 HG3 LYS 114 - QD2 LEU 66 far 5 99 5 - 4.7-11.2 QG2 THR 110 - QD2 LEU 66 far 0 89 0 - 6.7-8.7 HG13 ILE 91 - QD2 LEU 66 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 9901 from aliabs.peaks (0.89, 0.69, 24.82 ppm; 3.55 A): 2 out of 9 assignments used, quality = 0.95: QG2 ILE 56 + QD2 LEU 66 OK 87 100 90 97 3.5-5.6 9864/2.1=48, 3.2/8400=33...(28) HB3 LEU 42 + QD2 LEU 66 OK 59 81 85 86 2.6-9.5 3.1/8405=51, ~9893=25...(12) QD1 LEU 64 - QD2 LEU 66 poor 16 78 20 - 3.9-7.1 HB2 LEU 64 - QD2 LEU 66 far 6 60 10 - 4.7-8.1 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 6.2-12.3 QD1 ILE 101 - QD2 LEU 66 far 0 100 0 - 7.7-12.2 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 8.2-13.7 QG2 ILE 136 - QD2 LEU 66 far 0 100 0 - 8.3-11.4 QG2 VAL 80 - QD2 LEU 66 far 0 90 0 - 9.9-12.6 Violated in 5 structures by 0.10 A. Peak 9902 from aliabs.peaks (7.32, 0.60, 21.23 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: QD TYR 115 + QD1 LEU 66 OK 99 99 100 100 1.6-3.5 2.2/9903=83, 2.5/9858=80...(28) H PHE 67 + QD1 LEU 66 OK 98 98 100 100 3.9-4.9 6650/2.1=87, 3.6/1907=85...(21) QD PHE 43 + QD1 LEU 66 OK 51 57 95 95 4.5-6.7 11523/2.1=41...(16) H ASP 30 - QD1 LEU 66 far 0 97 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 9903 from aliabs.peaks (7.17, 0.60, 21.23 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.5-4.6 11522/2.1=62...(26) QD TYR 27 - QD1 LEU 66 poor 19 96 20 - 4.4-9.8 H LYS 36 - QD1 LEU 66 far 0 92 0 - 7.4-11.1 Violated in 2 structures by 0.01 A. Peak 9904 from aliabs.peaks (6.96, 0.60, 21.23 ppm; 5.21 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 38 + QD1 LEU 66 OK 81 97 85 99 4.6-7.9 9867/1913=38, ~10791=38...(19) QE PHE 43 + QD1 LEU 66 OK 78 78 100 99 2.9-5.3 ~8395=58, 8394/2.1=47...(18) QD PHE 23 - QD1 LEU 66 far 8 83 10 - 6.6-13.7 Violated in 0 structures by 0.00 A. Peak 9905 from aliabs.peaks (7.68, 0.60, 21.23 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: H LEU 97 - QD1 LEU 66 far 0 87 0 - 5.8-11.5 Violated in 20 structures by 4.34 A. Peak 9906 from aliabs.peaks (7.51, 0.60, 21.23 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QD1 LEU 66 OK 100 100 100 100 4.1-5.6 9399/9393=81...(17) Violated in 1 structures by 0.01 A. Peak 9907 from aliabs.peaks (7.17, 0.69, 24.82 ppm; 5.32 A): 2 out of 3 assignments used, quality = 0.99: QE TYR 115 + QD2 LEU 66 OK 99 99 100 100 3.6-5.4 9903/2.1=93, 2.2/1921=44...(23) QD TYR 27 + QD2 LEU 66 OK 47 92 55 94 4.8-10.3 2.6/8403=78, ~4812=23...(18) H LYS 36 - QD2 LEU 66 far 9 87 10 - 5.6-9.4 Violated in 0 structures by 0.00 A. Peak 9908 from aliabs.peaks (7.04, 0.69, 24.82 ppm; 5.43 A): 0 out of 2 assignments used, quality = 0.00: HZ PHE 45 - QD2 LEU 66 far 0 63 0 - 8.0-14.0 QE PHE 67 - QD2 LEU 66 far 0 78 0 - 8.2-9.0 Violated in 20 structures by 2.65 A. Peak 9909 from aliabs.peaks (6.79, 0.69, 24.82 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.44: QE TYR 112 + QD2 LEU 66 OK 44 68 95 68 4.5-8.0 9855/4.0=30...(5) Violated in 13 structures by 0.56 A. Peak 9910 from aliabs.peaks (7.33, 0.69, 24.82 ppm; 4.96 A): 3 out of 4 assignments used, quality = 0.99: QD PHE 43 + QD2 LEU 66 OK 87 95 95 97 2.9-7.1 3.8/8395=58...(20) QD TYR 115 + QD2 LEU 66 OK 76 76 100 100 1.6-4.9 2.2/11522=77, ~9903=60...(36) H PHE 67 + QD2 LEU 66 OK 68 68 100 99 3.5-4.8 4.6/1914=60, 6650/2.1=51...(19) H ASP 30 - QD2 LEU 66 far 0 65 0 - 7.4-12.1 Violated in 0 structures by 0.00 A. Peak 9911 from aliabs.peaks (6.98, 4.20, 58.65 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 38 + HA PHE 67 OK 99 100 100 100 2.7-5.0 2.2/8396=84, 9867/2.8=70...(18) HE21 GLN 25 - HA LYS 93 far 0 39 0 - 7.4-14.2 QE PHE 43 - HA PHE 67 far 0 99 0 - 7.5-10.7 HE21 GLN 25 - HA PHE 67 far 0 81 0 - 7.7-12.6 HH2 TRP 17 - HA LYS 93 far 0 41 0 - 7.9-23.8 Violated in 3 structures by 0.06 A. Peak 9913 from aliabs.peaks (0.58, 2.43, 31.81 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.97: QG1 VAL 71 + HG2 MET 68 OK 97 97 100 100 5.2-6.3 8425/1995=97...(30) QG2 ILE 58 - HG2 MET 11 far 12 81 15 - 6.3-11.8 QG1 VAL 71 - HB3 PRO 33 far 5 96 5 - 6.5-16.6 QD1 LEU 66 - HG2 MET 68 far 4 87 5 - 5.9-9.7 QD1 LEU 66 - HG2 MET 11 far 0 75 0 - 9.8-17.8 Violated in 20 structures by 0.51 A. Peak 9914 from aliabs.peaks (1.17, 2.54, 31.81 ppm; 5.06 A): 3 out of 9 assignments used, quality = 0.88: HB2 LEU 72 + HG3 MET 68 OK 72 97 75 100 3.6-7.9 3.1/9912=84...(49) QD1 LEU 69 + HG3 MET 68 OK 42 98 45 96 4.7-8.1 2036/1990=60...(18) QD1 LEU 26 + HG3 MET 68 OK 22 68 35 90 1.8-9.2 8075/11531=43...(24) HG LEU 64 - HG3 MET 68 far 0 81 0 - 6.8-9.6 QG2 THR 92 - HG3 MET 68 far 0 95 0 - 7.0-9.8 HG2 LYS 76 - HG3 MET 68 far 0 100 0 - 7.6-12.6 HB3 LEU 108 - HG3 MET 68 far 0 81 0 - 8.7-13.3 QG2 THR 18 - HG3 MET 68 far 0 95 0 - 8.8-21.5 HG12 ILE 56 - HG3 MET 68 far 0 90 0 - 9.6-17.3 Violated in 7 structures by 0.19 A. Peak 9915 from aliabs.peaks (0.96, 2.43, 31.81 ppm; 5.10 A): 2 out of 11 assignments used, quality = 0.97: QD1 LEU 29 + HG2 MET 68 OK 94 95 100 100 1.7-4.7 11531/1.8=54...(26) QG2 ILE 91 + HG2 MET 68 OK 54 83 85 77 4.8-6.8 10992/1.8=35...(11) HG3 ARG 35 - HB3 PRO 33 poor 17 100 25 69 4.5-10.0 4.5/8418=32, ~10606=22...(9) QG2 VAL 63 - HG2 MET 68 far 10 97 10 - 6.3-11.5 QD1 LEU 29 - HB3 PRO 33 far 9 93 10 - 6.4-13.2 HG3 ARG 35 - HG2 MET 68 lone 5 100 25 20 5.5-10.9 11527/8447=5, 377/8066=4...(7) QG2 VAL 63 - HG2 MET 11 far 0 86 0 - 6.9-15.9 HB2 LEU 39 - HB3 PRO 33 far 0 91 0 - 8.6-12.6 QG1 VAL 53 - HG2 MET 11 far 0 50 0 - 8.9-21.4 QG2 VAL 63 - HB3 PRO 33 far 0 96 0 - 9.5-16.1 QD1 LEU 29 - HG2 MET 11 far 0 84 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 9916 from aliabs.peaks (1.18, 2.43, 31.81 ppm; 6.14 A): 3 out of 17 assignments used, quality = 1.00: HB2 LEU 72 + HG2 MET 68 OK 95 100 95 100 4.4-7.7 ~9912=81, ~9945=78...(52) QD1 LEU 69 + HG2 MET 68 OK 79 100 80 99 4.9-8.0 2036/1982=77...(22) QD1 LEU 26 + HG2 MET 68 OK 66 85 80 98 2.5-9.1 8441/6674=55...(26) QD1 LEU 26 - HB3 PRO 33 poor 14 84 50 32 5.7-12.6 10876/8418=12, 240/464=7...(8) HG LEU 64 - HG2 MET 68 poor 13 63 20 - 7.1-9.1 QG2 THR 92 - HG2 MET 68 far 12 83 15 - 7.2-9.7 QG2 THR 92 - HG2 MET 11 far 7 71 10 - 7.0-17.0 QG2 THR 18 - HG2 MET 11 far 5 90 5 - 4.4-16.4 HG13 ILE 56 - HG2 MET 11 far 0 67 0 - 8.0-21.7 QG2 THR 18 - HG2 MET 68 far 0 99 0 - 8.1-21.0 HB3 LEU 108 - HG2 MET 68 far 0 93 0 - 8.5-13.0 QD1 LEU 69 - HG2 MET 11 far 0 92 0 - 8.5-19.4 HG12 ILE 56 - HG2 MET 11 far 0 88 0 - 8.6-21.1 HG12 ILE 56 - HG2 MET 68 far 0 98 0 - 8.9-16.4 HG2 LYS 76 - HG2 MET 68 far 0 96 0 - 9.3-12.6 HG13 ILE 56 - HG2 MET 68 far 0 78 0 - 9.7-16.9 HB3 LEU 108 - HG2 MET 11 far 0 82 0 - 9.7-23.1 Violated in 0 structures by 0.00 A. Peak 9918 from aliabs.peaks (8.58, 3.86, 55.29 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 72 + HA MET 68 OK 97 97 100 100 1.9-4.1 2097/8506=88...(30) Violated in 0 structures by 0.00 A. Peak 9919 from aliabs.peaks (9.20, 1.02, 26.03 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.98: H TYR 112 + QD2 LEU 69 OK 98 98 100 100 2.4-5.4 4.5/8459=77, ~10993=62...(25) Violated in 0 structures by 0.00 A. Peak 9920 from aliabs.peaks (7.32, 4.01, 58.18 ppm; 6.80 A): 2 out of 7 assignments used, quality = 0.97: H PHE 67 + HA LEU 69 OK 92 92 100 100 6.7-7.5 6681/2.9=91...(12) QD TYR 115 + HA LYS 114 OK 61 61 100 100 3.4-5.1 10199/3.0=99...(27) QD PHE 43 - HA GLU 37 poor 16 26 60 - 7.1-9.2 QD PHE 43 - HA LYS 114 lone 6 42 75 19 7.3-11.4 10631/11533=12, 10633/2005=6 H PHE 67 - HA GLU 37 far 2 36 5 - 8.3-11.5 QD TYR 115 - HA LEU 69 far 0 96 0 - 8.4-11.0 H ASP 30 - HA LEU 69 far 0 90 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 9921 from aliabs.peaks (7.13, 4.01, 58.18 ppm; 5.17 A): 3 out of 7 assignments used, quality = 0.97: QE PHE 45 + HA GLU 122 OK 80 89 90 100 5.7-6.7 9446/3.0=75...(10) H MET 68 + HA LEU 69 OK 61 63 100 98 5.0-5.6 6677/2.9=47, 6678/3.6=34...(19) QD TYR 117 + HA LYS 114 OK 55 61 95 96 3.6-6.8 10204/3777=47...(15) QD TYR 117 - HA GLU 122 far 0 92 0 - 6.7-11.4 QE PHE 45 - HA LYS 114 far 0 58 0 - 6.9-11.2 QE PHE 45 - HA GLU 37 far 0 37 0 - 8.8-15.2 QD PHE 106 - HA LYS 114 far 0 68 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 9922 from aliabs.peaks (8.02, 1.18, 23.77 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.87: H VAL 73 + QD1 LEU 69 OK 87 97 90 100 3.2-6.8 8996/9895=68...(21) H VAL 73 - QD1 LEU 26 far 3 52 5 - 5.9-10.9 Violated in 7 structures by 0.29 A. Peak 9923 from aliabs.peaks (7.51, 1.18, 23.77 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: H TYR 70 + QD1 LEU 69 OK 100 100 100 100 1.5-4.6 3.6/2037=78, 6707/2.1=76...(27) H TYR 70 + QD1 LEU 26 OK 31 57 65 85 2.9-7.4 6678/8441=28...(16) HD1 TRP 88 - QD1 LEU 69 far 3 65 5 - 5.8-9.4 Violated in 0 structures by 0.00 A. Peak 9926 from aliabs.peaks (7.52, 1.02, 26.03 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.96: H TYR 70 + QD2 LEU 69 OK 96 96 100 100 2.2-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 9927 from aliabs.peaks (6.84, 1.02, 26.03 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.79: HZ2 TRP 88 + QD2 LEU 69 OK 79 100 85 93 3.9-7.4 ~9888=53, 8940/2.1=37...(13) QD PHE 67 - QD2 LEU 69 far 15 100 15 - 6.3-7.9 H LYS 76 - QD2 LEU 69 far 0 76 0 - 7.9-11.2 Violated in 17 structures by 0.68 A. Peak 9928 from aliabs.peaks (3.71, 1.18, 23.77 ppm; 4.19 A): 2 out of 9 assignments used, quality = 0.86: HA ILE 91 + QD1 LEU 69 OK 64 100 65 98 4.2-7.1 2987/9895=64...(21) HA LEU 108 + QD1 LEU 69 OK 60 65 95 97 1.6-6.5 3.0/9894=39, 4.0/8473=25...(28) HA THR 107 - QD1 LEU 69 far 5 100 5 - 5.6-9.9 HA LEU 108 - QD1 LEU 26 far 0 31 0 - 6.4-11.0 HA ILE 91 - QD1 LEU 26 far 0 57 0 - 6.7-12.5 HB THR 74 - QD1 LEU 69 far 0 99 0 - 7.1-10.7 HA ILE 136 - QD1 LEU 69 far 0 100 0 - 9.1-12.6 HB THR 74 - QD1 LEU 26 far 0 56 0 - 9.5-13.8 HA THR 107 - QD1 LEU 26 far 0 57 0 - 9.7-14.2 Violated in 4 structures by 0.13 A. Peak 9929 from aliabs.peaks (3.23, 1.18, 23.77 ppm; 4.98 A): 3 out of 17 assignments used, quality = 0.87: HB2 TYR 112 + QD1 LEU 69 OK 63 63 100 100 1.9-5.8 2.7/8457=94...(17) HA VAL 73 + QD1 LEU 69 OK 53 71 75 100 4.3-7.7 3.0/9922=71...(26) HA LEU 39 + QD1 LEU 26 OK 28 32 95 91 3.7-7.2 3.8/10907=39, ~10759=31...(18) HD3 ARG 124 - QD1 LEU 26 far 6 57 10 - 6.1-15.2 HD3 ARG 124 - QD1 LEU 69 far 5 100 5 - 5.8-10.8 HD2 ARG 55 - QD1 LEU 26 far 4 35 10 - 5.9-13.9 HD3 ARG 55 - QD1 LEU 26 far 3 28 10 - 5.7-14.5 HB2 TYR 112 - QD1 LEU 26 far 1 29 5 - 5.7-11.6 HB3 TYR 117 - QD1 LEU 69 far 0 97 0 - 7.0-11.1 HG3 MET 46 - QD1 LEU 26 far 0 52 0 - 7.2-11.3 HA LEU 39 - QD1 LEU 69 far 0 68 0 - 7.3-11.3 HA VAL 73 - QD1 LEU 26 far 0 34 0 - 7.9-13.1 HG3 MET 46 - QD1 LEU 69 far 0 97 0 - 8.1-13.6 HD2 ARG 89 - QD1 LEU 69 far 0 76 0 - 8.4-13.1 HD3 ARG 89 - QD1 LEU 69 far 0 98 0 - 8.9-12.9 HD3 ARG 55 - QD1 LEU 69 far 0 60 0 - 9.7-15.7 HD2 ARG 140 - QD1 LEU 69 far 0 98 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 9930 from aliabs.peaks (2.42, 1.18, 23.77 ppm; 4.84 A): 4 out of 17 assignments used, quality = 0.98: HB ILE 91 + QD1 LEU 69 OK 96 97 100 99 2.4-6.0 3.2/9895=77, 2.1/9894=55...(20) HG3 GLN 25 + QD1 LEU 26 OK 34 47 80 91 3.3-7.9 8066/8074=30, 227/4.0=26...(22) HG2 MET 68 + QD1 LEU 69 OK 22 93 25 95 4.9-8.0 1982/2036=46...(20) HG2 MET 68 + QD1 LEU 26 OK 22 49 50 90 2.5-9.1 6674/8441=36...(24) HG2 MET 59 - QD1 LEU 69 poor 13 85 45 33 3.7-9.6 8374/11376=20...(8) HG3 GLN 25 - QD1 LEU 69 far 9 90 10 - 5.4-13.4 HG3 MET 59 - QD1 LEU 69 poor 7 90 25 32 5.1-10.4 8374/11376=20...(8) QE MET 46 - QD1 LEU 26 far 3 57 5 - 5.8-9.7 HG3 MET 59 - QD1 LEU 26 far 2 47 5 - 5.1-13.4 HB3 PRO 33 - QD1 LEU 26 far 2 45 5 - 5.7-12.6 QE MET 46 - QD1 LEU 69 far 0 100 0 - 6.5-9.8 HG2 MET 59 - QD1 LEU 26 far 0 43 0 - 6.5-12.8 HB ILE 91 - QD1 LEU 26 far 0 52 0 - 6.7-12.4 HG2 MET 46 - QD1 LEU 26 far 0 45 0 - 7.6-10.9 HG2 MET 11 - QD1 LEU 69 far 0 76 0 - 8.5-19.4 HB3 PRO 118 - QD1 LEU 69 far 0 100 0 - 8.9-13.6 HG2 MET 46 - QD1 LEU 69 far 0 89 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 9931 from aliabs.peaks (2.13, 1.18, 23.77 ppm; 4.24 A): 3 out of 12 assignments used, quality = 0.85: HB VAL 73 + QD1 LEU 69 OK 75 93 80 100 2.8-6.9 2.1/9936=55, 2.1/8595=46...(28) HG2 GLN 111 + QD1 LEU 69 OK 24 99 30 82 3.3-9.2 8373/11376=44, ~2047=16...(13) HG LEU 29 + QD1 LEU 26 OK 21 38 55 100 4.1-7.2 2.1/8075=91, 2.1/8074=89...(18) HG LEU 29 - QD1 LEU 69 far 8 78 10 - 5.6-12.1 HG2 GLN 111 - QD1 LEU 26 far 0 56 0 - 6.3-11.8 HB VAL 73 - QD1 LEU 26 far 0 49 0 - 6.5-11.5 HB VAL 53 - QD1 LEU 26 far 0 57 0 - 7.3-11.2 HB VAL 53 - QD1 LEU 69 far 0 100 0 - 7.7-13.4 HG2 GLU 81 - QD1 LEU 69 far 0 87 0 - 8.4-12.2 HB2 GLU 75 - QD1 LEU 69 far 0 100 0 - 8.9-12.3 HG2 PRO 118 - QD1 LEU 69 far 0 65 0 - 9.8-13.7 HG3 PRO 118 - QD1 LEU 69 far 0 97 0 - 10.0-13.0 Violated in 7 structures by 0.13 A. Peak 9932 from aliabs.peaks (4.35, 1.18, 23.77 ppm; 4.96 A): 3 out of 10 assignments used, quality = 1.00: HA TYR 70 + QD1 LEU 69 OK 100 100 100 100 1.9-5.9 4.9/2037=66...(20) HA ASP 65 + QD1 LEU 26 OK 49 49 100 100 1.7-5.4 10901/2.1=88...(24) HA ASP 65 + QD1 LEU 69 OK 34 93 50 73 4.0-7.6 9885/8474=23...(14) HA ILE 56 - QD1 LEU 69 far 15 99 15 - 6.0-9.6 HA ILE 56 - QD1 LEU 26 poor 14 56 25 - 4.8-8.6 HA ASN 96 - QD1 LEU 69 far 7 65 10 - 5.2-11.0 HA TYR 70 - QD1 LEU 26 far 6 57 10 - 5.2-9.6 HA ASN 96 - QD1 LEU 26 far 5 31 15 - 5.4-13.1 HA PRO 12 - QD1 LEU 26 far 0 47 0 - 9.7-18.0 HA3 GLY 77 - QD1 LEU 69 far 0 81 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 9933 from aliabs.peaks (4.22, 1.18, 23.77 ppm; 4.84 A): 3 out of 8 assignments used, quality = 0.77: HA PHE 67 + QD1 LEU 26 OK 48 49 100 97 2.5-6.0 ~11233=53, 3.6/8441=40...(23) HA TRP 88 + QD1 LEU 69 OK 40 57 75 94 3.8-7.8 5.1/9880=47...(15) HA PHE 67 + QD1 LEU 69 OK 25 93 30 90 4.6-7.5 6700/9923=37...(13) HA PHE 43 - QD1 LEU 26 far 0 43 0 - 7.0-9.9 HA LYS 93 - QD1 LEU 69 far 0 99 0 - 7.1-10.7 HA LYS 93 - QD1 LEU 26 far 0 56 0 - 8.6-13.6 HA TRP 88 - QD1 LEU 26 far 0 26 0 - 8.9-14.2 HA PHE 43 - QD1 LEU 69 far 0 85 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 9934 from aliabs.peaks (1.67, 1.18, 23.77 ppm; 3.93 A): 4 out of 23 assignments used, quality = 0.94: HB2 LEU 95 + QD1 LEU 69 OK 72 100 75 96 2.0-7.7 3.1/9074=25, ~9072=18...(34) HB2 MET 68 + QD1 LEU 69 OK 46 100 50 92 3.1-6.7 1966/2036=46...(24) HG LEU 26 + QD1 LEU 26 OK 41 41 100 100 2.1-2.1 2.1=100 HB3 LEU 26 + QD1 LEU 26 OK 37 37 100 100 1.9-3.2 3.2=100 HB2 MET 68 - QD1 LEU 26 poor 16 58 35 82 2.4-8.2 10842/8074=29...(19) HG LEU 97 - QD1 LEU 69 poor 9 93 30 33 4.0-10.5 3161/9074=7, 2.1/9130=5...(12) HB VAL 71 - QD1 LEU 26 far 6 57 10 - 4.6-8.9 HB2 PRO 57 - QD1 LEU 69 far 5 96 5 - 4.9-10.0 HG LEU 26 - QD1 LEU 69 far 4 83 5 - 5.4-10.6 HB VAL 71 - QD1 LEU 69 far 0 100 0 - 5.4-8.1 HB2 LEU 95 - QD1 LEU 26 far 0 57 0 - 5.6-10.1 HB3 LEU 26 - QD1 LEU 69 far 0 76 0 - 5.7-11.1 HG2 ARG 124 - QD1 LEU 69 far 0 92 0 - 5.8-11.1 HG2 ARG 124 - QD1 LEU 26 far 0 48 0 - 6.0-13.0 HD3 LYS 93 - QD1 LEU 69 far 0 100 0 - 6.2-12.9 HB2 PRO 57 - QD1 LEU 26 far 0 51 0 - 6.5-11.3 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 6.8-10.4 HG13 ILE 136 - QD1 LEU 69 far 0 100 0 - 7.3-10.9 HD3 LYS 93 - QD1 LEU 26 far 0 57 0 - 8.5-14.8 HG LEU 97 - QD1 LEU 26 far 0 49 0 - 8.5-14.0 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.7-13.0 HB2 ARG 145 - QD1 LEU 69 far 0 100 0 - 9.1-21.3 HB2 LYS 114 - QD1 LEU 26 far 0 43 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 9935 from aliabs.peaks (0.33, 1.18, 23.77 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.71: QD1 ILE 91 + QD1 LEU 69 OK 71 90 80 98 4.0-6.8 3.3/9894=41...(21) QD2 LEU 42 - QD1 LEU 26 poor 13 37 65 53 3.2-7.1 8122/10913=15...(9) QD2 LEU 42 - QD1 LEU 69 far 11 76 15 - 4.5-8.1 HG2 LYS 123 - QD1 LEU 26 far 0 50 0 - 5.8-13.6 QD1 ILE 91 - QD1 LEU 26 far 0 47 0 - 6.2-11.7 HG2 LYS 123 - QD1 LEU 69 far 0 95 0 - 8.8-14.9 Violated in 20 structures by 1.06 A. Peak 9936 from aliabs.peaks (0.10, 1.18, 23.77 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 73 + QD1 LEU 69 OK 81 81 100 100 3.3-6.3 8978/9895=72...(31) QG1 VAL 73 - QD1 LEU 26 far 0 40 0 - 7.0-11.2 Violated in 7 structures by 0.30 A. Peak 9937 from aliabs.peaks (2.24, 4.35, 62.26 ppm; 4.85 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 113 - HA TYR 70 far 10 96 10 - 5.4-10.4 Violated in 20 structures by 3.59 A. Peak 9938 from aliabs.peaks (0.76, 1.67, 31.76 ppm; 4.47 A): 2 out of 11 assignments used, quality = 0.94: QD1 LEU 72 + HB VAL 71 OK 91 96 95 100 2.0-6.0 10171/2.1=87...(31) QG2 VAL 73 + HB VAL 71 OK 39 92 50 85 4.9-6.7 9925/2091=53, ~8513=21...(12) QD2 LEU 108 - HB2 PRO 57 far 5 95 5 - 5.1-9.1 QD1 LEU 108 - HB2 ARG 145 far 3 55 5 - 5.9-20.2 QD1 ILE 136 - HB2 ARG 145 far 2 43 5 - 5.5-14.8 QD1 LEU 108 - HB2 PRO 57 lone 1 93 25 5 4.7-9.5 3.2/8262=1, 3512/8262=1 QD2 LEU 108 - HB2 ARG 145 far 0 57 0 - 6.5-21.8 QD2 LEU 108 - HB VAL 71 far 0 100 0 - 7.0-11.3 QG2 VAL 73 - HB2 PRO 57 far 0 84 0 - 8.6-12.0 QD1 LEU 108 - HB VAL 71 far 0 99 0 - 8.8-11.2 QG2 VAL 73 - HB2 ARG 145 far 0 47 0 - 9.9-22.0 Violated in 6 structures by 0.13 A. Peak 9939 from aliabs.peaks (1.81, 0.25, 22.30 ppm; 3.63 A): 3 out of 9 assignments used, quality = 0.70: HB3 MET 68 + QG2 VAL 71 OK 44 97 45 100 3.9-6.1 3.0/8506=65, 4.2/8426=42...(34) HB2 ARG 124 + QG2 VAL 71 OK 31 100 60 51 2.5-6.9 4208/2094=19, ~2079=7...(11) HD3 LYS 34 + QG2 VAL 71 OK 22 96 75 31 3.2-14.5 8099/8525=14...(6) HD2 LYS 34 - QG2 VAL 71 poor 12 85 45 32 1.9-14.4 8099/8525=16...(6) HB3 LEU 72 - QG2 VAL 71 far 0 100 0 - 5.3-6.8 HG LEU 72 - QG2 VAL 71 far 0 60 0 - 5.5-7.3 HB2 LYS 24 - QG2 VAL 71 far 0 100 0 - 5.6-13.3 HD3 LYS 36 - QG2 VAL 71 far 0 98 0 - 7.5-12.5 HG2 PRO 57 - QG2 VAL 71 far 0 95 0 - 9.9-13.8 Violated in 11 structures by 0.23 A. Peak 9940 from aliabs.peaks (8.01, 0.59, 20.28 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QG1 VAL 71 OK 100 100 100 100 4.3-4.8 3.0/2103=97, 9905/2.1=91...(28) Violated in 0 structures by 0.00 A. Peak 9942 from aliabs.peaks (8.01, 1.18, 42.88 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + HB2 LEU 72 OK 100 100 100 100 2.3-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 9943 from aliabs.peaks (1.92, 0.77, 26.47 ppm; 3.54 A): 3 out of 26 assignments used, quality = 1.00: QE MET 68 + QD1 LEU 72 OK 100 100 100 100 1.5-3.9 8425/10171=50, 8424=48...(40) HB3 LEU 69 + QD1 LEU 108 OK 26 90 30 95 4.0-7.4 3.2/3512=16, 3.0/9957=15...(43) HB2 MET 59 + QD1 LEU 108 OK 20 97 35 60 4.3-9.1 1607/10569=17...(14) HB ILE 101 - QD1 LEU 108 far 13 88 15 - 4.6-7.8 HB3 LYS 93 - QD1 LEU 72 poor 13 63 20 - 3.1-8.2 HG13 ILE 83 - QD1 LEU 108 far 9 94 10 - 4.2-7.6 HB2 ARG 89 - QD1 LEU 108 far 4 90 5 - 5.0-8.0 HB3 LYS 24 - QD1 LEU 72 poor 4 81 25 21 4.0-13.8 1989/9912=9...(6) HB3 ARG 89 - QD1 LEU 108 far 0 81 0 - 5.4-8.1 HB3 LYS 24 - QD1 LEU 108 far 0 77 0 - 5.4-15.8 HB3 GLN 111 - QD1 LEU 108 far 0 77 0 - 5.8-7.1 HB3 LYS 93 - QD1 LEU 108 far 0 59 0 - 5.8-8.5 HB3 LEU 69 - QD1 LEU 72 far 0 93 0 - 5.9-8.0 HB2 LYS 86 - QD1 LEU 108 far 0 98 0 - 6.1-8.4 HB2 ARG 89 - QD1 LEU 72 far 0 93 0 - 6.8-10.2 HB2 GLN 62 - QD1 LEU 108 far 0 75 0 - 6.9-12.2 HG3 PRO 12 - QD1 LEU 108 far 0 98 0 - 7.1-16.8 QE MET 68 - QD1 LEU 108 far 0 98 0 - 7.3-10.3 HG2 PRO 12 - QD1 LEU 108 far 0 57 0 - 7.8-15.5 HB3 ARG 89 - QD1 LEU 72 far 0 85 0 - 7.9-10.8 HB ILE 136 - QD1 LEU 108 far 0 87 0 - 8.8-13.2 HB2 MET 59 - QD1 LEU 72 far 0 99 0 - 8.9-13.7 HB2 GLN 62 - QD1 LEU 72 far 0 78 0 - 9.1-14.5 HG2 PRO 12 - QD1 LEU 72 far 0 60 0 - 9.2-23.3 HG3 PRO 12 - QD1 LEU 72 far 0 100 0 - 9.4-24.7 HB3 GLN 111 - QD1 LEU 72 far 0 81 0 - 9.9-14.1 Violated in 4 structures by 0.03 A. Peak 9944 from aliabs.peaks (2.43, 0.77, 26.47 ppm; 3.80 A): 4 out of 11 assignments used, quality = 1.00: HG2 MET 68 + QD1 LEU 72 OK 100 100 100 100 4.0-5.0 1.8/9912=72, 3.3/9910=49...(44) HB ILE 91 + QD1 LEU 108 OK 67 72 95 98 2.3-5.5 7069/10553=30...(40) HG3 MET 59 + QD1 LEU 108 OK 30 59 60 84 2.8-8.7 3.4/10569=25, ~10170=22...(21) HB ILE 91 + QD1 LEU 72 OK 23 76 30 100 4.0-6.2 3.2/8541=58, 2.1/3511=33...(50) HG2 MET 68 - QD1 LEU 108 far 0 98 0 - 7.5-10.4 HG2 MET 11 - QD1 LEU 108 far 0 94 0 - 7.6-18.1 HG3 GLN 25 - QD1 LEU 108 far 0 59 0 - 8.3-14.6 HG3 GLN 25 - QD1 LEU 72 far 0 63 0 - 8.5-13.7 HG3 MET 59 - QD1 LEU 72 far 0 63 0 - 9.2-14.3 QE MET 46 - QD1 LEU 108 far 0 97 0 - 9.3-11.4 HG3 GLU 28 - QD1 LEU 72 far 0 68 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 9945 from aliabs.peaks (2.54, 0.77, 26.47 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 68 + QD1 LEU 72 OK 100 100 100 100 2.5-4.8 1996/9910=57, 8427=43...(43) HG3 MET 68 - QD1 LEU 108 far 0 98 0 - 6.9-11.0 Violated in 6 structures by 0.13 A. Peak 9947 from aliabs.peaks (0.61, 0.79, 22.25 ppm; 3.18 A): 5 out of 22 assignments used, quality = 0.99: QG1 VAL 71 + QD2 LEU 72 OK 75 89 85 99 2.0-5.2 6743/2141=37, 8515=35...(38) QD1 LEU 132 + QD1 LEU 79 OK 70 71 100 99 1.6-3.5 10420=42, ~8738=32...(34) QD1 LEU 132 + QG1 VAL 80 OK 45 45 100 100 2.4-4.3 8755/2.1=72...(40) QD2 LEU 79 + QD1 LEU 79 OK 44 44 100 100 1.9-2.1 2.1=100 QG1 VAL 71 + QG2 THR 74 OK 43 79 60 91 3.1-5.9 8623/4.3=26, 8509/3.0=20...(25) QG1 VAL 71 - QD2 LEU 126 poor 13 53 25 - 3.9-7.5 QD2 LEU 79 - QG2 THR 74 poor 13 59 45 49 3.2-7.1 3.8/2361=8, 4.9/6851=8...(15) QD2 LEU 79 - QD2 LEU 126 poor 11 38 30 - 4.0-7.8 QD1 LEU 66 - QD2 LEU 95 far 8 54 15 - 4.0-6.7 QG1 VAL 71 - QD2 LEU 95 far 0 45 0 - 4.9-7.8 QD2 LEU 79 - QG1 VAL 80 far 0 26 0 - 5.0-6.3 QD1 LEU 132 - QD2 LEU 126 far 0 62 0 - 5.3-9.8 QD1 LEU 66 - QD1 LEU 79 far 0 71 0 - 5.8-8.8 QD1 LEU 66 - QD2 LEU 72 far 0 98 0 - 5.9-8.8 QD1 LEU 132 - QG2 THR 74 far 0 90 0 - 6.0-8.4 QD2 LEU 79 - QD2 LEU 95 far 0 32 0 - 6.2-10.0 QD2 LEU 79 - QD2 LEU 72 far 0 68 0 - 6.3-9.5 QG1 VAL 71 - QD1 LEU 79 far 0 61 0 - 6.9-8.9 QD1 LEU 66 - QG2 THR 74 far 0 90 0 - 7.3-11.2 QD1 LEU 132 - QD2 LEU 95 far 0 54 0 - 7.4-12.1 QD1 LEU 66 - QD2 LEU 126 far 0 62 0 - 8.3-12.4 QD1 LEU 132 - QD2 LEU 72 far 0 98 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 9948 from aliabs.peaks (0.11, 0.79, 22.25 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.88: QG1 VAL 73 + QG2 THR 74 OK 65 84 80 97 2.2-5.4 8561/8700=33...(27) QG1 VAL 73 + QD1 LEU 79 OK 64 65 100 99 1.4-3.3 8739/2.1=36, 8715/4.0=36...(39) QG1 VAL 73 - QD2 LEU 126 poor 18 57 40 81 4.0-7.5 10249/2.1=48...(17) QG1 VAL 73 - QD2 LEU 95 far 2 49 5 - 4.5-9.2 QG1 VAL 73 - QG1 VAL 80 far 0 41 0 - 5.3-6.2 QG1 VAL 73 - QD2 LEU 72 far 0 93 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 9949 from aliabs.peaks (1.92, 0.79, 22.25 ppm; 3.14 A): 6 out of 53 assignments used, quality = 1.00: QE MET 68 + QD2 LEU 72 OK 99 100 100 99 1.6-3.5 8424=46, 9910/2.1=44...(40) HG13 ILE 83 + QD1 LEU 79 OK 60 70 95 91 2.8-5.0 1.8/2401=25, ~8736=17...(30) HB3 LEU 69 + QD2 LEU 95 OK 28 49 60 94 1.9-6.2 9072/2.1=34, 4.0/9930=23...(27) QE MET 68 + QD2 LEU 95 OK 27 57 55 87 3.5-6.0 8420/3.9=23...(32) HB3 LEU 69 + QD2 LEU 72 OK 23 93 30 80 4.0-7.8 3.0/11723=16, ~9957=12...(33) HB3 LEU 132 + QD1 LEU 79 OK 21 57 40 91 1.8-6.6 3.2/10420=22...(27) HB3 LEU 132 - QG1 VAL 80 poor 19 35 55 - 3.7-5.6 HB3 LYS 93 - QD2 LEU 72 poor 19 63 30 - 3.2-8.6 HB3 LYS 24 - QD2 LEU 72 poor 16 81 20 - 3.2-13.2 HB3 LYS 24 - QD2 LEU 95 poor 14 40 35 - 3.1-11.4 HB3 LEU 69 - QD1 LEU 79 far 7 65 10 - 4.2-8.6 HB2 MET 59 - QD2 LEU 95 far 6 56 10 - 3.3-8.5 HB3 LEU 132 - QD2 LEU 126 far 2 49 5 - 4.4-10.5 HB3 LYS 93 - QD2 LEU 95 far 0 29 0 - 4.7-8.3 QE MET 68 - QG2 THR 74 far 0 93 0 - 4.7-8.4 HG3 PRO 12 - QD2 LEU 95 far 0 57 0 - 4.8-19.5 HB2 GLN 62 - QD2 LEU 95 far 0 38 0 - 5.1-12.2 HB2 PRO 118 - QD1 LEU 79 far 0 69 0 - 5.2-10.1 HG13 ILE 83 - QG1 VAL 80 far 0 44 0 - 5.4-6.6 HG2 PRO 12 - QD2 LEU 95 far 0 28 0 - 5.5-18.1 HB ILE 136 - QG1 VAL 80 far 0 38 0 - 5.7-7.8 HB2 PRO 118 - QG2 THR 74 far 0 88 0 - 5.8-11.9 HB3 GLN 111 - QD2 LEU 95 far 0 40 0 - 5.8-10.9 QE MET 68 - QD2 LEU 126 far 0 65 0 - 5.9-9.0 HB ILE 136 - QD1 LEU 79 far 0 62 0 - 5.9-7.9 HB2 PRO 118 - QG1 VAL 80 far 0 43 0 - 6.0-11.4 HB3 LEU 132 - QG2 THR 74 far 0 75 0 - 6.4-11.3 HB3 LEU 69 - QG2 THR 74 far 0 84 0 - 6.4-10.9 HB3 GLN 111 - QD1 LEU 79 far 0 54 0 - 6.6-10.2 HB ILE 101 - QD2 LEU 95 far 0 48 0 - 6.7-12.1 HB2 PRO 118 - QD2 LEU 126 far 0 60 0 - 6.7-10.7 HB3 ARG 89 - QD2 LEU 72 far 0 85 0 - 7.0-11.3 HB2 ARG 89 - QD2 LEU 72 far 0 93 0 - 7.0-11.2 HB2 MET 59 - QD2 LEU 72 far 0 99 0 - 7.2-12.1 HG13 ILE 83 - QD2 LEU 95 far 0 53 0 - 7.4-13.0 QE MET 68 - QD1 LEU 79 far 0 74 0 - 7.5-9.7 HB2 ARG 89 - QD2 LEU 95 far 0 49 0 - 8.0-11.2 HB3 ARG 89 - QD2 LEU 95 far 0 43 0 - 8.0-11.4 HB3 LEU 69 - QD2 LEU 126 far 0 57 0 - 8.0-12.7 HG13 ILE 83 - QG2 THR 74 far 0 89 0 - 8.0-11.1 HB3 GLN 111 - QD2 LEU 72 far 0 81 0 - 8.1-13.7 HG3 PRO 12 - QD2 LEU 72 far 0 100 0 - 8.1-22.4 HB2 LYS 86 - QD1 LEU 79 far 0 75 0 - 8.2-10.8 HG2 PRO 12 - QD2 LEU 72 far 0 60 0 - 8.5-20.9 HG13 ILE 83 - QD2 LEU 72 far 0 97 0 - 9.3-12.1 HB2 ARG 140 - QD1 LEU 79 far 0 72 0 - 9.4-12.1 HB2 GLN 62 - QD2 LEU 72 far 0 78 0 - 9.5-13.5 HG13 ILE 83 - QD2 LEU 126 far 0 61 0 - 9.5-13.0 HB2 ARG 140 - QG1 VAL 80 far 0 45 0 - 9.5-11.4 HB3 LYS 24 - QG2 THR 74 far 0 71 0 - 9.6-17.2 HB2 LYS 86 - QG1 VAL 80 far 0 48 0 - 9.7-10.9 HB2 LYS 86 - QD2 LEU 95 far 0 57 0 - 9.8-14.7 HB3 ARG 140 - QD1 LEU 79 far 0 42 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9952 from aliabs.peaks (2.43, 0.79, 22.25 ppm; 3.76 A): 4 out of 33 assignments used, quality = 1.00: HG2 MET 68 + QD2 LEU 72 OK 100 100 100 100 3.0-4.9 ~9912=44, 1.8/9953=44...(45) HG2 MET 68 + QD2 LEU 95 OK 57 58 100 98 1.8-5.0 8428=38, 10942/3.9=35...(33) HB ILE 91 + QD2 LEU 72 OK 48 68 70 100 3.5-6.3 3.2/8542=58, ~8541=30...(57) HG3 GLU 131 + QG1 VAL 80 OK 28 28 100 100 2.5-4.7 2.9/10290=41...(27) HB ILE 91 - QD2 LEU 95 poor 16 32 70 69 2.4-7.2 4.7/9012=11, 9071/2.1=10...(19) HB3 PRO 118 - QD1 LEU 79 far 6 61 10 - 4.2-10.5 HG3 GLU 131 - QD1 LEU 79 far 5 46 10 - 4.1-10.6 HG3 GLU 131 - QD2 LEU 126 far 2 39 5 - 4.8-11.4 HB3 PRO 118 - QG1 VAL 80 far 2 37 5 - 4.9-12.1 HB ILE 91 - QD1 LEU 79 far 0 44 0 - 5.6-9.0 HG3 GLU 28 - QD2 LEU 95 far 0 37 0 - 5.7-13.2 HB3 PRO 118 - QG2 THR 74 far 0 79 0 - 6.1-11.5 QE MET 46 - QD1 LEU 79 far 0 70 0 - 6.4-9.4 HG3 GLN 133 - QG1 VAL 80 far 0 42 0 - 6.6-8.4 HB3 PRO 118 - QD2 LEU 126 far 0 53 0 - 7.0-10.9 HG3 GLU 131 - QG2 THR 74 far 0 61 0 - 7.1-12.5 HG2 GLN 133 - QG1 VAL 80 far 0 43 0 - 7.2-9.1 HG3 GLN 133 - QD1 LEU 79 far 0 68 0 - 7.2-10.0 QE MET 46 - QG2 THR 74 far 0 89 0 - 7.6-14.3 HB ILE 91 - QG2 THR 74 far 0 59 0 - 7.6-10.2 HG2 MET 11 - QD2 LEU 95 far 0 55 0 - 7.8-19.3 QE MET 46 - QD2 LEU 95 far 0 53 0 - 8.2-12.9 HG2 GLN 133 - QD1 LEU 79 far 0 69 0 - 8.2-10.9 QE MET 46 - QD2 LEU 126 far 0 61 0 - 8.3-13.3 HG2 MET 68 - QG2 THR 74 far 0 94 0 - 8.3-11.7 HG3 GLU 28 - QD2 LEU 72 far 0 76 0 - 8.4-14.1 HB3 PRO 33 - QD2 LEU 72 far 0 100 0 - 8.7-15.8 HB3 PRO 33 - QG2 THR 74 far 0 94 0 - 9.0-19.2 HB3 PRO 33 - QD2 LEU 95 far 0 58 0 - 9.1-15.6 HG2 MET 11 - QD2 LEU 72 far 0 99 0 - 9.3-21.9 HB ILE 91 - QD2 LEU 126 far 0 38 0 - 9.5-12.5 QE MET 46 - QG1 VAL 80 far 0 44 0 - 9.5-12.9 HG2 MET 68 - QD2 LEU 126 far 0 66 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 9953 from aliabs.peaks (2.57, 0.79, 22.25 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.78: HG3 MET 68 + QD2 LEU 72 OK 68 68 100 100 1.6-5.2 9912/2.1=53, 3.3/8424=38...(41) HG3 MET 68 + QD2 LEU 95 OK 30 32 95 97 1.6-5.9 1.8/8428=36, 2.9/8430=32...(32) HG3 MET 68 - QG2 THR 74 far 0 59 0 - 6.9-11.9 HG3 MET 68 - QD2 LEU 126 far 0 38 0 - 8.8-12.7 HB2 ASP 16 - QD2 LEU 95 far 0 32 0 - 8.8-19.0 HG3 MET 68 - QD1 LEU 79 far 0 44 0 - 9.5-12.7 Violated in 3 structures by 0.03 A. Peak 9954 from aliabs.peaks (3.09, 0.79, 22.25 ppm; 3.65 A): 2 out of 40 assignments used, quality = 0.94: HA2 GLY 78 + QG2 THR 74 OK 87 88 100 100 2.4-4.2 8705=62, 3.0/8700=57...(16) HA2 GLY 78 + QD2 LEU 126 OK 54 60 90 100 2.0-7.2 10256/2.1=70, ~10253=47...(20) HD2 ARG 109 - QD1 LEU 79 poor 17 50 35 - 3.6-6.7 HB3 ASN 96 - QD2 LEU 95 poor 14 31 45 - 1.2-6.6 HB3 ASP 30 - QD2 LEU 72 far 8 85 10 - 4.2-13.4 HA2 GLY 78 - QD1 LEU 79 far 3 69 5 - 4.9-6.4 HB3 TRP 88 - QD2 LEU 95 far 0 45 0 - 5.3-10.8 HB3 ASP 30 - QD2 LEU 95 far 0 43 0 - 5.3-12.4 HB3 ASN 96 - QD2 LEU 72 far 0 65 0 - 5.5-10.9 HD2 ARG 109 - QG1 VAL 80 far 0 30 0 - 5.6-8.6 HA2 GLY 78 - QG1 VAL 80 far 0 43 0 - 5.9-7.4 HB3 TRP 88 - QD1 LEU 79 far 0 61 0 - 6.3-9.6 HA ALA 105 - QD2 LEU 95 far 0 48 0 - 6.3-10.2 HB3 TRP 88 - QD2 LEU 72 far 0 89 0 - 6.4-10.7 HA TYR 119 - QD2 LEU 126 far 0 55 0 - 6.5-9.2 HD2 ARG 145 - QG1 VAL 80 far 0 26 0 - 6.5-20.8 HA TYR 119 - QG2 THR 74 far 0 82 0 - 6.6-10.9 HE2 LYS 86 - QG1 VAL 80 far 0 26 0 - 7.0-9.5 HA ALA 105 - QD1 LEU 79 far 0 64 0 - 7.1-9.4 HE2 LYS 86 - QD1 LEU 79 far 0 44 0 - 7.2-10.3 HD3 ARG 145 - QD1 LEU 79 far 0 42 0 - 7.2-21.2 HD2 ARG 145 - QD1 LEU 79 far 0 44 0 - 7.3-20.8 HD3 ARG 145 - QG1 VAL 80 far 0 25 0 - 7.4-21.1 HA TYR 119 - QD1 LEU 79 far 0 64 0 - 7.5-10.7 HA ALA 105 - QD2 LEU 72 far 0 92 0 - 7.5-11.9 HE3 LYS 86 - QG1 VAL 80 far 0 25 0 - 7.6-10.2 HE3 LYS 86 - QD1 LEU 79 far 0 42 0 - 8.0-10.3 HB3 ASN 96 - QD1 LEU 79 far 0 42 0 - 8.2-16.8 HA2 GLY 78 - QD2 LEU 72 far 0 97 0 - 8.2-10.7 HA2 GLY 78 - QD2 LEU 95 far 0 52 0 - 8.3-14.9 HB3 ASN 96 - QG2 THR 74 far 0 56 0 - 8.7-17.2 HD2 ARG 109 - QG2 THR 74 far 0 66 0 - 8.8-14.4 HD3 ARG 49 - QD1 LEU 79 far 0 68 0 - 8.9-13.5 HD2 ARG 109 - QD2 LEU 95 far 0 37 0 - 9.0-14.4 HB3 ASP 30 - QG2 THR 74 far 0 75 0 - 9.0-17.9 HD2 ARG 109 - QD2 LEU 126 far 0 43 0 - 9.4-15.3 HA TYR 119 - QG1 VAL 80 far 0 40 0 - 9.4-13.3 HB3 TRP 88 - QG2 THR 74 far 0 79 0 - 9.7-12.9 HB3 HIS 10 - QD2 LEU 95 far 0 56 0 - 9.9-22.8 HD3 ARG 145 - QD2 LEU 95 far 0 31 0 - 9.9-25.8 Violated in 1 structures by 0.00 A. Peak 9955 from aliabs.peaks (2.98, 0.79, 22.25 ppm; 4.10 A): 3 out of 35 assignments used, quality = 0.98: HA VAL 71 + QG2 THR 74 OK 92 93 100 99 1.7-4.9 8503/3.0=73, 6772/4.0=51...(21) HA VAL 71 + QD2 LEU 72 OK 65 100 65 100 4.4-7.1 3.6/2141=66, ~10171=36...(34) HA VAL 71 + QD2 LEU 126 OK 40 65 85 72 3.3-6.5 6772/2196=19, 8496=18...(12) HA VAL 82 - QD1 LEU 79 poor 13 64 20 - 5.3-6.8 HB3 PHE 67 - QD2 LEU 95 poor 11 35 30 - 5.1-7.7 HB2 ASP 30 - QD2 LEU 72 far 10 100 10 - 5.3-13.0 HE2 LYS 93 - QD2 LEU 72 lone 6 68 45 20 3.6-10.5 7.3/9035=6, ~4633=5...(5) HB3 TYR 27 - QD2 LEU 95 far 6 56 10 - 5.4-12.6 HE2 LYS 93 - QD2 LEU 95 far 5 32 15 - 5.0-9.2 HB2 ASP 30 - QD2 LEU 95 far 0 57 0 - 5.6-12.8 HB3 PHE 67 - QD2 LEU 72 far 0 73 0 - 5.8-8.3 HA VAL 71 - QD2 LEU 95 far 0 57 0 - 5.9-9.8 HB3 ASN 128 - QD2 LEU 126 far 0 48 0 - 6.0-10.6 HA VAL 71 - QD1 LEU 79 far 0 74 0 - 6.2-8.4 HB3 ASN 128 - QG1 VAL 80 far 0 34 0 - 6.7-8.1 HA VAL 82 - QG1 VAL 80 far 0 40 0 - 6.7-7.4 HB3 ASN 128 - QG2 THR 74 far 0 73 0 - 7.0-12.1 HB3 ASN 128 - QD1 LEU 79 far 0 55 0 - 7.3-11.4 HA VAL 82 - QD2 LEU 72 far 0 92 0 - 7.5-9.6 HB2 TYR 115 - QD2 LEU 95 far 0 34 0 - 7.5-12.9 HA VAL 82 - QG2 THR 74 far 0 82 0 - 7.7-8.9 HE2 LYS 85 - QG1 VAL 80 far 0 25 0 - 7.8-10.5 HA VAL 82 - QD2 LEU 95 far 0 48 0 - 7.9-13.1 HA VAL 82 - QD2 LEU 126 far 0 55 0 - 8.2-11.8 HB3 PHE 67 - QG2 THR 74 far 0 64 0 - 8.2-11.6 HB3 TYR 27 - QD2 LEU 72 far 0 99 0 - 8.3-13.5 HB2 TYR 115 - QD1 LEU 79 far 0 46 0 - 8.4-11.1 HE2 LYS 85 - QD2 LEU 126 far 0 36 0 - 8.5-14.8 HE2 LYS 85 - QG2 THR 74 far 0 56 0 - 8.6-12.5 HB3 PHE 67 - QD2 LEU 126 far 0 41 0 - 8.6-12.2 HE2 LYS 85 - QD1 LEU 79 far 0 42 0 - 8.6-10.8 HE2 LYS 93 - QG2 THR 74 far 0 59 0 - 9.3-17.0 HB2 PHE 106 - QD1 LEU 79 far 0 48 0 - 9.4-12.1 HB2 ASP 30 - QG2 THR 74 far 0 93 0 - 9.9-18.5 HB2 PHE 106 - QD2 LEU 95 far 0 35 0 - 10.0-14.0 Violated in 1 structures by 0.01 A. Peak 9956 from aliabs.peaks (3.19, 0.79, 22.25 ppm; 3.95 A): 3 out of 25 assignments used, quality = 0.87: HA VAL 73 + QD1 LEU 79 OK 62 70 90 98 4.0-6.7 ~10174=35, 3.2/9948=29...(29) HA VAL 73 + QG2 THR 74 OK 52 89 60 99 4.5-6.1 3.6/2196=36, 3.2/9948=29...(25) HA VAL 73 + QD2 LEU 72 OK 29 97 30 100 4.9-5.8 3.0/2148=59...(36) HA VAL 73 - QD2 LEU 95 far 5 53 10 - 4.8-9.9 HB3 TYR 117 - QD1 LEU 79 far 2 46 5 - 4.9-8.0 HA VAL 73 - QD2 LEU 126 far 0 61 0 - 6.3-8.9 HB2 TRP 17 - QD2 LEU 95 far 0 28 0 - 7.3-21.2 HD2 ARG 140 - QD1 LEU 79 far 0 44 0 - 7.6-11.4 HB3 TYR 117 - QD2 LEU 126 far 0 39 0 - 7.8-13.0 HB3 TYR 117 - QG1 VAL 80 far 0 28 0 - 7.8-10.8 HD2 ARG 144 - QG1 VAL 80 far 0 47 0 - 8.1-19.9 HB3 TYR 117 - QG2 THR 74 far 0 61 0 - 8.1-12.5 HA VAL 73 - QG1 VAL 80 far 0 44 0 - 8.4-9.5 HD3 ARG 140 - QD1 LEU 79 far 0 44 0 - 8.7-11.0 HA LEU 39 - QD2 LEU 95 far 0 54 0 - 8.7-12.6 HD3 ARG 55 - QD2 LEU 95 far 0 56 0 - 8.9-17.3 HD2 ARG 140 - QG1 VAL 80 far 0 26 0 - 9.0-12.0 HD3 ARG 144 - QG1 VAL 80 far 0 48 0 - 9.3-20.2 HG3 MET 46 - QD1 LEU 79 far 0 48 0 - 9.4-13.0 HD3 ARG 140 - QG1 VAL 80 far 0 26 0 - 9.4-12.0 HD3 ARG 141 - QG1 VAL 80 far 0 38 0 - 9.6-15.1 HA LEU 39 - QD2 LEU 72 far 0 98 0 - 9.6-14.6 HA LEU 39 - QG2 THR 74 far 0 90 0 - 9.7-16.3 HD2 ARG 141 - QG1 VAL 80 far 0 42 0 - 9.7-14.4 HB3 TYR 117 - QD2 LEU 95 far 0 34 0 - 9.9-15.5 Violated in 18 structures by 0.30 A. Peak 9957 from aliabs.peaks (3.99, 0.77, 26.47 ppm; 4.18 A): 2 out of 9 assignments used, quality = 0.91: HA LEU 69 + QD1 LEU 72 OK 83 93 90 99 4.2-6.0 6736/2149=34...(32) HA LEU 69 + QD1 LEU 108 OK 45 90 55 91 4.6-6.9 10963/3.2=49...(19) HB2 SER 103 - QD1 LEU 108 far 4 83 5 - 5.7-7.9 HA GLU 75 - QD1 LEU 72 far 0 95 0 - 5.8-7.4 HA VAL 63 - QD1 LEU 108 far 0 59 0 - 6.9-10.1 HA MET 113 - QD1 LEU 108 far 0 98 0 - 7.2-10.9 HB3 SER 100 - QD1 LEU 108 far 0 83 0 - 8.4-12.2 HA LYS 114 - QD1 LEU 108 far 0 97 0 - 9.7-11.8 HB3 SER 127 - QD1 LEU 72 far 0 100 0 - 9.9-15.1 Violated in 17 structures by 0.43 A. Peak 9958 from aliabs.peaks (3.98, 0.79, 22.25 ppm; 3.58 A): 6 out of 36 assignments used, quality = 0.99: HA GLU 75 + QG2 THR 74 OK 70 93 80 94 3.9-5.5 6794/4.3=43, 9968=37...(13) HA3 GLY 94 + QD2 LEU 72 OK 63 68 95 98 3.0-5.3 9258/2.1=48, 3.0/8546=36...(20) HA LEU 69 + QD2 LEU 72 OK 60 73 85 95 1.9-5.9 9957/2.1=33...(32) HA MET 113 + QD1 LEU 79 OK 57 65 90 97 3.4-5.5 8729/2.1=48, 3.7/8543=30...(24) HA LEU 69 + QD2 LEU 95 OK 33 35 95 97 1.5-5.4 2.9/9930=40, 9066/2.1=38...(34) HB3 SER 127 + QG1 VAL 80 OK 21 42 50 99 4.1-6.5 9991/2.1=68, ~8747=44...(15) HB3 SER 127 - QG2 THR 74 poor 17 86 20 - 1.9-8.4 HA3 GLY 94 - QD2 LEU 95 poor 15 32 45 - 3.0-6.5 HA GLU 75 - QD2 LEU 126 far 10 66 15 - 3.9-8.1 HB3 SER 127 - QD2 LEU 126 far 6 59 10 - 3.3-7.0 HB3 SER 127 - QD1 LEU 79 far 3 68 5 - 5.0-8.4 HA GLU 122 - QD2 LEU 126 far 2 34 5 - 4.9-7.8 HA LEU 69 - QD1 LEU 79 far 0 48 0 - 5.2-9.1 HA GLU 75 - QD2 LEU 72 far 0 100 0 - 5.7-8.2 HA LEU 69 - QG2 THR 74 far 0 64 0 - 5.9-9.6 HB3 SER 138 - QG1 VAL 80 far 0 41 0 - 6.0-8.3 HB2 SER 138 - QG1 VAL 80 far 0 42 0 - 6.3-9.6 HA MET 113 - QG2 THR 74 far 0 84 0 - 6.8-12.0 HA PHE 106 - QD1 LEU 79 far 0 38 0 - 7.2-10.3 HA MET 113 - QG1 VAL 80 far 0 41 0 - 7.2-9.3 HA LYS 114 - QD1 LEU 79 far 0 62 0 - 7.3-9.0 HA ALA 60 - QD2 LEU 95 far 0 32 0 - 7.5-12.4 HA MET 113 - QD2 LEU 126 far 0 57 0 - 7.6-11.8 HA GLU 122 - QG2 THR 74 far 0 54 0 - 7.6-10.2 HA LEU 69 - QD2 LEU 126 far 0 41 0 - 7.9-11.2 HA MET 113 - QD2 LEU 95 far 0 49 0 - 8.3-13.0 HA GLU 75 - QD1 LEU 79 far 0 75 0 - 8.4-10.3 HA GLU 75 - QD2 LEU 95 far 0 57 0 - 8.7-13.2 HB3 SER 138 - QD1 LEU 79 far 0 65 0 - 8.8-10.5 HA PHE 106 - QD2 LEU 95 far 0 28 0 - 9.1-13.4 HA GLU 122 - QD1 LEU 79 far 0 40 0 - 9.4-12.2 HB2 SER 138 - QD1 LEU 79 far 0 66 0 - 9.5-11.7 HA3 GLY 94 - QG2 THR 74 far 0 59 0 - 9.7-13.0 HA PHE 106 - QG1 VAL 80 far 0 23 0 - 9.9-12.0 HB2 SER 103 - QD2 LEU 95 far 0 29 0 - 9.9-13.9 HA MET 113 - QD2 LEU 72 far 0 93 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 9959 from aliabs.peaks (7.22, 0.77, 26.47 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.66: HE3 TRP 88 + QD1 LEU 108 OK 66 67 100 98 2.3-4.0 2.5/9916=62...(24) HE3 TRP 88 - QD1 LEU 72 far 0 71 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 9960 from aliabs.peaks (6.54, 0.77, 26.47 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.87: HZ3 TRP 88 + QD1 LEU 108 OK 87 87 100 100 3.5-5.3 2.5/9914=86, ~10226=53...(26) HZ3 TRP 88 - QD1 LEU 72 far 14 90 15 - 5.9-7.6 Violated in 15 structures by 0.18 A. Peak 9961 from aliabs.peaks (8.60, 0.77, 23.82 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 3.7-5.3 3.0/2179=95...(28) H LEU 72 - QD2 LEU 108 poor 14 78 30 58 5.5-9.9 6736/9257=16...(12) Violated in 3 structures by 0.02 A. Peak 9962 from aliabs.peaks (6.96, 0.80, 22.30 ppm; 4.22 A): 1 out of 15 assignments used, quality = 0.53: QD TYR 112 + QD1 LEU 79 OK 53 53 100 99 1.8-4.9 4.5/9298=46, 8717/2.1=36...(27) QD TYR 112 - QD2 LEU 95 poor 13 38 35 - 4.1-8.4 QD TYR 112 - QG2 THR 74 poor 13 68 40 47 4.8-9.4 ~8560=11, 2.2/9959=10...(11) QD TYR 112 - QD2 LEU 72 far 6 59 10 - 4.6-8.4 QD PHE 23 - QD2 LEU 95 far 3 61 5 - 5.0-12.1 QD PHE 38 - QG2 THR 74 far 0 83 0 - 5.9-11.6 QD TYR 112 - QD2 LEU 126 far 0 53 0 - 6.0-10.1 QD PHE 23 - QD2 LEU 72 far 0 88 0 - 6.4-13.9 QD PHE 38 - QD2 LEU 126 far 0 66 0 - 6.5-12.5 QD PHE 38 - QD2 LEU 95 far 0 48 0 - 6.6-10.3 QD TYR 112 - QG1 VAL 80 far 0 36 0 - 7.0-9.2 QD PHE 38 - QD2 LEU 72 far 0 73 0 - 7.7-10.9 HD2 HIS 10 - QD2 LEU 72 far 0 86 0 - 8.0-25.7 QD PHE 38 - QD1 LEU 79 far 0 66 0 - 8.2-12.6 HD2 HIS 10 - QD2 LEU 95 far 0 60 0 - 8.3-21.8 Violated in 1 structures by 0.03 A. Peak 9968 from aliabs.peaks (0.79, 3.98, 59.14 ppm; 4.48 A): 2 out of 10 assignments used, quality = 0.99: QG2 THR 74 + HA GLU 75 OK 99 99 100 99 3.9-5.5 4.3/6794=67...(13) QD1 LEU 72 + HA GLU 75 OK 29 73 40 98 5.8-7.4 ~11609=44, ~11680=38...(21) QD2 LEU 72 - HA GLU 75 far 15 100 15 - 5.7-8.2 QD1 ILE 136 - HA LYS 114 poor 14 27 50 - 4.3-6.9 QD2 LEU 126 - HA GLU 75 poor 9 95 35 28 3.9-8.1 2200/6794=17, ~8627=11 QG2 VAL 73 - HA GLU 75 far 0 81 0 - 7.2-7.7 QD1 LEU 79 - HA LYS 114 far 0 36 0 - 7.3-9.0 QD1 LEU 79 - HA GLU 75 far 0 100 0 - 8.4-10.3 QD2 LEU 95 - HA GLU 75 far 0 100 0 - 8.7-13.2 QG2 VAL 73 - HA LYS 114 far 0 24 0 - 9.6-11.4 Violated in 12 structures by 0.20 A. Peak 9969 from aliabs.peaks (0.78, 2.29, 36.56 ppm; 3.97 A): 7 out of 45 assignments used, quality = 1.00: QD1 LEU 72 + HG3 GLU 75 OK 98 98 100 100 2.2-5.1 10171/8643=47...(25) QD2 LEU 72 + HG3 GLU 75 OK 72 96 75 100 2.3-5.9 11609/2222=54...(24) QD2 LEU 126 + HG3 GLU 120 OK 46 51 100 90 2.8-4.8 2.1/9494=41, ~9494=25...(18) QG2 THR 74 + HG3 GLU 75 OK 44 81 60 90 3.4-6.6 4.3/2231=50...(17) QD2 LEU 126 + HG2 GLU 120 OK 41 48 95 90 1.8-5.5 2.1/9494=36, ~9494=28...(18) QG1 VAL 80 + HG2 GLU 131 OK 36 36 100 100 1.7-3.9 ~8752=36, ~9563=35...(25) QG2 THR 74 + HG3 GLU 120 OK 20 67 80 38 1.7-7.0 4304/9494=10...(16) QG2 VAL 73 - HG3 GLU 75 poor 20 99 20 - 5.2-6.7 QD1 LEU 79 - HG2 GLU 120 poor 16 65 25 - 4.2-7.3 QG2 THR 74 - HG2 GLU 120 poor 16 63 70 36 1.9-7.5 4304/9494=8...(14) QG2 VAL 73 - HG3 GLU 120 far 13 89 15 - 4.4-9.0 QD1 LEU 79 - HG3 GLU 120 poor 10 69 70 20 3.8-7.0 2402/9494=5, 9438/4.9=3...(9) QD1 LEU 72 - HG2 GLU 90 poor 7 36 20 - 4.2-8.6 QD1 LEU 79 - HG2 GLU 131 far 5 50 10 - 4.5-10.0 QG2 VAL 73 - HG2 GLU 90 far 2 38 5 - 5.3-9.0 QD2 LEU 72 - HG2 GLU 90 far 2 34 5 - 4.2-8.9 QG2 VAL 73 - HG2 GLU 120 far 0 84 0 - 5.5-9.4 QD2 LEU 108 - HG2 GLU 90 far 0 27 0 - 5.7-9.3 QD2 LEU 126 - HG3 GLU 75 far 0 63 0 - 5.8-9.4 QD1 ILE 136 - HG2 GLU 131 far 0 68 0 - 5.9-8.5 QD1 ILE 136 - HG3 GLU 120 far 0 90 0 - 5.9-10.2 QD2 LEU 126 - HG2 GLU 131 far 0 36 0 - 6.0-11.7 QD2 LEU 95 - HG2 GLU 90 far 0 29 0 - 6.0-11.4 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 6.1-9.3 QD2 LEU 95 - HG3 GLU 75 far 0 87 0 - 6.2-11.5 QG1 VAL 80 - HG3 GLU 120 far 0 51 0 - 6.3-10.3 QD1 LEU 72 - HG3 GLU 120 far 0 86 0 - 6.3-12.6 QD2 LEU 72 - HG3 GLU 120 far 0 83 0 - 6.4-13.3 QD1 ILE 136 - HG2 GLU 120 far 0 86 0 - 6.6-11.2 QD1 LEU 79 - HG3 GLU 75 far 0 83 0 - 7.1-10.5 QD1 LEU 72 - HG2 GLU 120 far 0 82 0 - 7.2-13.5 QG1 VAL 80 - HG2 GLU 120 far 0 48 0 - 7.3-11.2 QD2 LEU 95 - HG3 GLU 120 far 0 73 0 - 7.4-12.9 QD2 LEU 72 - HG2 GLU 120 far 0 79 0 - 7.6-14.2 QD2 LEU 108 - HG3 GLU 75 far 0 83 0 - 7.6-11.5 QG2 THR 74 - HG2 GLU 131 far 0 48 0 - 7.7-12.7 QG2 THR 74 - HG2 GLU 90 far 0 26 0 - 8.2-12.7 QD1 LEU 108 - HG3 GLU 75 far 0 93 0 - 8.5-11.8 QD2 LEU 95 - HG2 GLU 120 far 0 69 0 - 8.5-13.8 QD2 LEU 108 - HG3 GLU 120 far 0 69 0 - 8.6-13.5 QD2 LEU 108 - HG2 GLU 120 far 0 65 0 - 9.1-13.8 QD1 LEU 79 - HG2 GLU 90 far 0 27 0 - 9.4-13.3 QG2 VAL 73 - HG2 GLU 131 far 0 67 0 - 9.6-12.6 QD1 ILE 136 - HG3 GLU 142 far 0 75 0 - 9.7-13.1 QD1 LEU 108 - HG3 GLU 120 far 0 80 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 9970 from aliabs.peaks (1.53, 2.29, 36.56 ppm; 3.93 A): 3 out of 27 assignments used, quality = 0.94: HG3 LYS 76 + HG3 GLU 75 OK 69 100 70 99 3.9-5.9 8635/1.8=45...(24) HD2 LYS 76 + HG3 GLU 75 OK 60 93 65 98 3.0-6.6 2295/6810=34...(23) QB ALA 135 + HG2 GLU 131 OK 51 65 90 87 3.9-6.0 10320/1.8=50...(9) HG3 LYS 76 - HG2 GLU 90 poor 15 38 40 - 4.5-7.5 HB3 LEU 79 - HG3 GLU 120 lone 9 71 85 15 2.0-6.2 2378/9494=6, 2379/9989=2...(6) HD2 LYS 76 - HG2 GLU 90 poor 8 33 25 - 3.6-8.6 HB3 LEU 79 - HG2 GLU 120 lone 7 67 75 14 3.1-7.1 2378/9494=5, 2379/9989=1...(5) HB2 LYS 123 - HG3 GLU 120 far 4 77 5 - 5.1-10.4 HG2 LYS 93 - HG2 GLU 90 far 2 35 5 - 3.8-10.1 HB2 LYS 123 - HG2 GLU 120 far 0 73 0 - 5.6-9.1 HG3 LYS 85 - HG2 GLU 90 far 0 39 0 - 5.7-11.0 HB3 LEU 79 - HG2 GLU 131 far 0 52 0 - 5.8-9.6 HB2 GLU 122 - HG2 GLU 120 far 0 86 0 - 6.4-9.7 HB2 GLU 122 - HG3 GLU 120 far 0 90 0 - 7.1-10.2 HG2 LYS 93 - HG3 GLU 75 far 0 97 0 - 7.3-13.4 HD2 LYS 76 - HG3 GLU 120 far 0 80 0 - 7.7-15.2 QB ALA 135 - HG3 GLU 120 far 0 87 0 - 7.8-11.2 HB3 LEU 79 - HG3 GLU 75 far 0 85 0 - 8.3-12.0 HG2 LYS 34 - HG2 GLU 120 far 0 59 0 - 8.4-25.1 HD2 LYS 76 - HG2 GLU 120 far 0 76 0 - 8.5-16.7 QB ALA 135 - HG2 GLU 120 far 0 83 0 - 8.6-12.3 HB2 LEU 29 - HG3 GLU 75 far 0 100 0 - 9.0-16.1 HG3 LYS 76 - HG3 GLU 120 far 0 90 0 - 9.0-13.2 HG2 LYS 34 - HG3 GLU 120 far 0 63 0 - 9.1-23.9 HG3 LYS 76 - HG2 GLU 120 far 0 86 0 - 9.4-14.8 HG3 LYS 85 - HG2 GLU 131 far 0 69 0 - 9.5-12.6 HG3 LYS 85 - HG3 GLU 75 far 0 100 0 - 9.7-13.0 Violated in 8 structures by 0.06 A. Peak 9971 from aliabs.peaks (0.24, 2.29, 36.56 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 71 + HG3 GLU 75 OK 100 100 100 100 5.3-6.8 2.1/8643=100, ~8632=85...(20) QG2 VAL 71 - HG3 GLU 120 poor 9 90 35 28 2.9-9.3 8507/3.8=19, 8504/4038=5...(5) QG2 VAL 71 - HG2 GLU 120 poor 8 86 35 26 3.2-10.1 8507/3.8=19, 8504/4031=4 QG2 VAL 71 - HG2 GLU 90 far 0 39 0 - 9.2-13.2 Violated in 19 structures by 0.89 A. Peak 9972 from aliabs.peaks (0.25, 2.20, 36.56 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 71 + HG2 GLU 75 OK 95 100 95 100 5.1-7.1 2.1/8632=100, ~8643=87...(19) QG2 VAL 71 - HG2 GLU 28 far 0 45 0 - 8.1-14.2 Violated in 14 structures by 0.35 A. Peak 9973 from aliabs.peaks (2.30, 4.37, 44.28 ppm; 4.85 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 81 + HA3 GLY 77 OK 100 100 100 100 3.2-4.5 8773=100, 1.8/8768=96...(16) HG3 GLU 75 - HA3 GLY 77 far 0 99 0 - 6.9-9.3 HG2 GLU 90 - HA3 GLY 77 far 0 76 0 - 8.8-12.4 HG2 GLU 120 - HA3 GLY 77 far 0 95 0 - 8.9-14.5 HG3 GLU 120 - HA3 GLY 77 far 0 99 0 - 9.1-12.8 HG2 GLU 131 - HA3 GLY 77 far 0 78 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 9975 from aliabs.peaks (6.44, 0.80, 22.65 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.97: HH2 TRP 88 + QD1 LEU 79 OK 97 99 100 98 1.6-4.8 2.5/9977=65, 2.4/9935=41...(22) HH2 TRP 88 - QD2 LEU 95 far 10 96 10 - 4.4-10.6 HH2 TRP 88 - QG2 THR 74 far 0 85 0 - 5.8-8.7 HH2 TRP 88 - QD2 LEU 72 far 0 73 0 - 6.1-9.3 Violated in 2 structures by 0.07 A. Peak 9976 from aliabs.peaks (6.56, 0.80, 22.65 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 117 - QD1 LEU 79 poor 20 100 20 - 4.4-8.6 QE TYR 117 - QG2 THR 74 far 0 87 0 - 7.0-11.7 Violated in 20 structures by 2.08 A. Peak 9977 from aliabs.peaks (6.85, 0.80, 22.65 ppm; 3.39 A): 1 out of 10 assignments used, quality = 0.91: HZ2 TRP 88 + QD1 LEU 79 OK 91 93 100 98 2.1-4.5 2.5/8721=61, 8718/2.1=47...(25) QD PHE 67 - QD2 LEU 72 poor 20 65 30 - 4.0-7.2 QD PHE 67 - QD2 LEU 95 far 13 89 15 - 4.4-7.2 HZ2 TRP 88 - QD2 LEU 95 far 0 89 0 - 5.7-11.6 QD PHE 67 - QG2 THR 74 far 0 77 0 - 5.9-9.3 HZ2 TRP 88 - QG2 THR 74 far 0 77 0 - 7.4-10.2 HZ2 TRP 88 - QD2 LEU 72 far 0 65 0 - 7.8-10.8 HZ PHE 23 - QD2 LEU 95 far 0 78 0 - 7.8-15.9 QD PHE 67 - QD1 LEU 79 far 0 93 0 - 8.5-11.1 HZ PHE 23 - QD2 LEU 72 far 0 55 0 - 9.1-17.7 Violated in 6 structures by 0.11 A. Peak 9978 from aliabs.peaks (6.94, 0.80, 22.65 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.97: QD TYR 112 + QD1 LEU 79 OK 97 97 100 99 1.8-4.9 8717/2.1=68...(28) QD TYR 112 - QG2 THR 74 poor 16 82 20 - 4.8-9.4 QD TYR 112 - QD2 LEU 95 far 14 94 15 - 4.1-8.4 QD TYR 112 - QD2 LEU 72 far 7 70 10 - 4.6-8.4 QD PHE 23 - QD2 LEU 95 far 5 97 5 - 5.0-12.1 QD PHE 23 - QD2 LEU 72 far 0 74 0 - 6.4-13.9 HD2 HIS 10 - QD2 LEU 72 far 0 74 0 - 8.0-25.7 HD2 HIS 10 - QD2 LEU 95 far 0 97 0 - 8.3-21.8 Violated in 1 structures by 0.05 A. Peak 9979 from aliabs.peaks (7.13, 0.80, 22.65 ppm; 4.04 A): 3 out of 11 assignments used, quality = 0.85: QD TYR 117 + QD1 LEU 79 OK 55 96 60 97 4.4-7.5 8716/2.1=61, ~9981=42...(17) H MET 68 + QD2 LEU 95 OK 51 59 90 97 3.0-5.7 4.3/9930=49...(20) H MET 68 + QD2 LEU 72 OK 29 40 75 97 3.9-6.5 2.9/2142=27, 3.6/8430=23...(33) QD TYR 117 - QG2 THR 74 far 0 80 0 - 6.6-11.0 H MET 68 - QG2 THR 74 far 0 49 0 - 7.4-10.5 QD PHE 106 - QD1 LEU 79 far 0 100 0 - 7.8-11.3 QE PHE 45 - QD1 LEU 79 far 0 93 0 - 8.0-10.8 QE PHE 45 - QG2 THR 74 far 0 77 0 - 8.6-12.7 H MET 68 - QD1 LEU 79 far 0 63 0 - 8.7-11.8 QD PHE 106 - QD2 LEU 95 far 0 98 0 - 9.4-12.8 QD TYR 117 - QD2 LEU 95 far 0 92 0 - 9.8-14.0 Violated in 5 structures by 0.07 A. Peak 9980 from aliabs.peaks (7.31, 0.80, 22.65 ppm; 5.11 A): 3 out of 19 assignments used, quality = 0.97: H PHE 67 + QD2 LEU 95 OK 83 98 85 100 4.7-7.1 11231=98, 6660/9930=72...(17) H GLU 81 + QD1 LEU 79 OK 78 78 100 99 3.7-5.0 3.6/2408=40, 3.5/6861=35...(21) H GLU 81 + QG2 THR 74 OK 24 62 75 52 5.0-7.0 8776/8616=16...(11) H ASP 30 - QD2 LEU 95 poor 20 98 20 - 5.5-11.6 H PHE 67 - QD2 LEU 72 poor 19 75 25 - 6.3-8.7 H ASP 30 - QD2 LEU 72 far 11 75 15 - 5.6-11.6 HZ2 TRP 17 - QD2 LEU 95 far 4 74 5 - 6.2-18.8 QD TYR 115 - QD2 LEU 95 far 0 98 0 - 6.7-10.9 QD TYR 115 - QD1 LEU 79 far 0 100 0 - 7.6-9.5 H PHE 67 - QG2 THR 74 far 0 87 0 - 7.9-11.6 HZ2 TRP 17 - QD2 LEU 72 far 0 52 0 - 8.7-22.7 QD TYR 115 - QD2 LEU 72 far 0 75 0 - 8.7-12.7 H PHE 67 - QD1 LEU 79 far 0 100 0 - 8.9-11.5 QE PHE 106 - QD1 LEU 79 far 0 76 0 - 8.9-12.4 H GLU 81 - QD2 LEU 95 far 0 74 0 - 9.4-14.6 QE PHE 106 - QD2 LEU 95 far 0 72 0 - 9.6-13.6 QD TYR 115 - QG2 THR 74 far 0 87 0 - 9.8-14.4 H GLU 81 - QD2 LEU 72 far 0 52 0 - 9.8-11.7 H ASP 30 - QG2 THR 74 far 0 87 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 9981 from aliabs.peaks (6.56, 0.64, 26.93 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.79: QE TYR 117 + QD2 LEU 79 OK 79 100 80 99 4.1-6.3 2.2/8716=76...(9) Violated in 19 structures by 0.86 A. Peak 9982 from aliabs.peaks (-1.12, 0.80, 22.65 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 82 + QD1 LEU 79 OK 98 99 100 99 3.4-5.2 8828/9977=48...(27) QG1 VAL 82 - QD2 LEU 95 poor 6 96 25 24 4.7-9.1 8812/8615=7...(7) QG1 VAL 82 - QD2 LEU 72 far 4 72 5 - 5.3-7.3 QG1 VAL 82 - QG2 THR 74 far 0 84 0 - 6.2-8.2 Violated in 12 structures by 0.25 A. Peak 9983 from aliabs.peaks (0.60, 3.13, 67.65 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 1.8-3.8 8755/2426=86...(39) Violated in 0 structures by 0.00 A. Peak 9984 from aliabs.peaks (0.69, 0.91, 24.85 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 3.2-4.6 10004/8755=62...(28) QD2 LEU 87 - QG2 VAL 80 far 0 63 0 - 7.6-9.9 HB3 LEU 116 - QG2 VAL 80 far 0 96 0 - 7.7-10.8 QD2 LEU 66 - QG2 VAL 80 far 0 100 0 - 9.9-12.6 Violated in 19 structures by 0.62 A. Peak 9986 from aliabs.peaks (1.36, 0.91, 24.85 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.97: HG LEU 132 + QG2 VAL 80 OK 97 97 100 100 3.8-4.4 2.1/8755=85, 2.1/9596=73...(29) HB VAL 82 - QG2 VAL 80 far 0 71 0 - 6.4-6.8 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 6.8-9.6 HD3 LYS 76 - QG2 VAL 80 far 0 99 0 - 8.0-11.9 HB3 ARG 49 - QG2 VAL 80 far 0 100 0 - 9.7-12.2 Violated in 20 structures by 0.41 A. Peak 9987 from aliabs.peaks (1.95, 0.91, 24.85 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.96: HB3 LEU 132 + QG2 VAL 80 OK 96 96 100 100 1.8-3.9 1.8/8754=79, 3.2/8755=67...(38) HB2 PRO 118 - QG2 VAL 80 far 12 83 15 - 3.4-9.2 HB ILE 136 - QG2 VAL 80 far 0 92 0 - 5.8-7.2 HG13 ILE 83 - QG2 VAL 80 far 0 81 0 - 5.8-7.0 HB3 GLU 122 - QG2 VAL 80 far 0 100 0 - 8.7-12.6 Violated in 2 structures by 0.02 A. Peak 9988 from aliabs.peaks (4.01, 1.83, 30.54 ppm; 4.34 A): 3 out of 10 assignments used, quality = 1.00: HB3 SER 127 + HB VAL 80 OK 96 96 100 100 3.1-5.6 9521/2.1=76, ~8747=62...(12) HA LEU 69 + HB3 MET 68 OK 90 90 100 100 3.8-5.5 2.9/1974=59, ~1966=46...(30) HA GLU 81 + HB VAL 80 OK 80 81 100 99 4.1-4.5 2.9/6873=75, 9953/2.1=59...(11) HB2 SER 138 - HB2 ARG 141 far 0 92 0 - 6.5-7.3 HB3 SER 138 - HB2 ARG 141 far 0 93 0 - 6.8-8.2 HA VAL 63 - HB3 MET 68 far 0 80 0 - 8.8-13.5 HA MET 113 - HB VAL 80 far 0 97 0 - 9.0-11.3 HB3 SER 138 - HB VAL 80 far 0 97 0 - 9.4-12.3 HA GLU 75 - HB3 MET 68 far 0 53 0 - 9.9-12.9 HB2 SER 138 - HB VAL 80 far 0 97 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 9989 from aliabs.peaks (2.30, 0.81, 21.79 ppm; 3.31 A): 4 out of 23 assignments used, quality = 0.98: HG2 GLU 131 + QG1 VAL 80 OK 80 81 100 99 1.7-3.9 2.9/8759=46, 2.9/9557=34...(26) HG3 GLU 120 + QD2 LEU 126 OK 69 95 95 77 2.8-4.8 9494/2.1=30, ~9494=17...(19) HG2 GLU 120 + QD2 LEU 126 OK 59 89 85 77 1.8-5.5 9494/2.1=26, ~9494=19...(18) HG3 GLU 75 + QD2 LEU 72 OK 27 47 60 96 2.3-5.9 8642/2.1=40, ~8637=23...(23) HG3 GLU 120 - QG2 THR 74 poor 12 62 60 32 1.7-7.0 9494/4311=11...(12) HG2 GLU 120 - QG2 THR 74 poor 12 57 65 32 1.9-7.5 9494/4311=10...(12) HG3 GLU 75 - QG2 THR 74 far 6 62 10 - 3.4-6.6 HG2 GLU 90 - QD2 LEU 72 far 2 31 5 - 4.2-8.9 HG3 GLU 81 - QG1 VAL 80 far 0 100 0 - 5.6-6.6 HG3 GLU 75 - QD2 LEU 126 far 0 95 0 - 5.8-9.4 HB3 MET 113 - QG1 VAL 80 far 0 73 0 - 5.9-9.2 HG2 GLU 131 - QD2 LEU 126 far 0 74 0 - 6.0-11.7 HG3 GLU 81 - QG2 THR 74 far 0 64 0 - 6.0-9.1 HG3 GLU 120 - QG1 VAL 80 far 0 99 0 - 6.3-10.3 HG3 GLU 120 - QD2 LEU 72 far 0 47 0 - 6.4-13.3 HG3 GLU 81 - QD2 LEU 126 far 0 96 0 - 7.2-11.5 HG2 GLU 120 - QG1 VAL 80 far 0 96 0 - 7.3-11.2 HG2 GLU 120 - QD2 LEU 72 far 0 42 0 - 7.6-14.2 HG2 GLU 131 - QG2 THR 74 far 0 45 0 - 7.7-12.7 HB3 MET 113 - QG2 THR 74 far 0 40 0 - 8.0-13.6 HB3 MET 113 - QD2 LEU 126 far 0 67 0 - 8.2-13.6 HG2 GLU 90 - QG2 THR 74 far 0 43 0 - 8.2-12.7 HG3 GLU 81 - QD2 LEU 72 far 0 48 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 9990 from aliabs.peaks (2.45, 0.81, 21.79 ppm; 4.17 A): 3 out of 15 assignments used, quality = 1.00: HG3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 2.5-4.7 2.9/8759=70, 2.9/9557=56...(29) HB3 GLU 131 + QG1 VAL 80 OK 85 85 100 100 4.0-4.9 1.8/8759=88, 9557=62...(30) HG2 MET 68 + QD2 LEU 72 OK 33 33 100 100 3.0-4.9 ~9912=54, ~9945=51...(43) HG3 GLU 131 - QD2 LEU 126 far 5 95 5 - 4.8-11.4 HB2 ASP 65 - QD2 LEU 72 far 3 25 10 - 4.7-8.5 HB3 GLU 131 - QD2 LEU 126 far 0 78 0 - 6.2-10.7 HB3 GLU 131 - QG2 THR 74 far 0 48 0 - 7.0-11.8 HG3 GLU 131 - QG2 THR 74 far 0 63 0 - 7.1-12.5 HG2 MET 68 - QG2 THR 74 far 0 45 0 - 8.3-11.7 HG3 GLU 28 - QD2 LEU 72 far 0 48 0 - 8.4-14.1 HB3 PRO 33 - QD2 LEU 72 far 0 36 0 - 8.7-15.8 HB3 PRO 33 - QG2 THR 74 far 0 49 0 - 9.0-19.2 HG2 MET 11 - QD2 LEU 72 far 0 42 0 - 9.3-21.9 HB2 ASP 65 - QG2 THR 74 far 0 35 0 - 9.7-13.8 HG2 MET 68 - QD2 LEU 126 far 0 74 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 9991 from aliabs.peaks (3.98, 0.91, 24.85 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.94: HB3 SER 127 + QG2 VAL 80 OK 94 95 100 99 2.6-4.5 1.8/8747=73, 9521=68...(15) HA MET 113 - QG2 VAL 80 far 0 92 0 - 5.7-7.8 HA GLU 122 - QG2 VAL 80 far 0 60 0 - 7.7-13.1 HB3 SER 138 - QG2 VAL 80 far 0 92 0 - 7.9-9.6 HB2 SER 138 - QG2 VAL 80 far 0 93 0 - 8.0-10.8 HA LYS 114 - QG2 VAL 80 far 0 89 0 - 8.9-11.2 HA GLU 75 - QG2 VAL 80 far 0 100 0 - 9.1-11.6 HA LEU 69 - QG2 VAL 80 far 0 71 0 - 9.8-12.1 Violated in 11 structures by 0.20 A. Peak 9992 from aliabs.peaks (4.63, 0.91, 24.85 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.1-5.0 9591/9596=82...(15) HA ARG 124 - QG2 VAL 80 far 0 100 0 - 9.0-12.2 HA ASN 139 - QG2 VAL 80 far 0 92 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 9993 from aliabs.peaks (4.64, 0.81, 21.79 ppm; 3.66 A): 2 out of 10 assignments used, quality = 0.95: HA ARG 124 + QD2 LEU 126 OK 92 93 100 100 3.1-4.9 10342/2.1=53, 10673=41...(28) HA ARG 124 + QG2 THR 74 OK 32 60 60 90 3.5-8.0 10673=29, 3.0/9481=22...(12) HA PRO 129 - QD2 LEU 126 far 5 95 5 - 4.6-9.8 HA PRO 129 - QG2 THR 74 far 0 62 0 - 5.5-10.8 HA PRO 129 - QG1 VAL 80 far 0 99 0 - 6.1-7.4 HA LEU 87 - QD2 LEU 72 far 0 48 0 - 7.3-10.6 HA ARG 124 - QD2 LEU 72 far 0 45 0 - 8.0-12.2 HA ASN 139 - QG1 VAL 80 far 0 97 0 - 8.2-11.5 HA ASP 32 - QD2 LEU 72 far 0 46 0 - 9.3-13.2 HA GLN 111 - QD2 LEU 72 far 0 30 0 - 9.7-14.6 Violated in 6 structures by 0.04 A. Peak 9994 from aliabs.peaks (3.51, 1.74, 29.11 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 77 + HB2 GLU 81 OK 97 97 100 100 4.0-5.0 8771/3.0=67, 8769/3.0=67...(24) HA2 GLY 77 + HB3 GLU 81 OK 82 82 100 100 3.8-5.3 8771/3.0=67, 8769/3.0=67...(23) Violated in 2 structures by 0.01 A. Peak 9995 from aliabs.peaks (0.81, 2.15, 35.27 ppm; 6.10 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 81 OK 100 100 100 100 6.5-7.2 9969/1.8=100...(9) QD1 LEU 79 + HG2 GLU 81 OK 86 97 95 93 5.4-7.6 6874/2455=43...(11) QG2 THR 74 + HG2 GLU 81 OK 61 98 75 83 5.5-8.1 8672/8678=41...(10) QD2 LEU 126 - HG2 GLU 81 far 10 100 10 - 6.0-10.3 QD1 LEU 95 - HG2 GLU 81 far 0 81 0 - 8.6-15.1 QD2 LEU 72 - HG2 GLU 81 far 0 87 0 - 9.1-11.0 QD2 LEU 95 - HG2 GLU 81 far 0 96 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 9996 from aliabs.peaks (0.79, 2.29, 35.27 ppm; 5.73 A): 3 out of 10 assignments used, quality = 0.98: QG1 VAL 80 + HG3 GLU 81 OK 91 92 100 99 5.6-6.6 4.2/6880=87...(10) QD1 LEU 79 + HG3 GLU 81 OK 63 99 70 91 5.0-7.6 8616/8790=40...(12) QG2 VAL 73 + HG3 GLU 81 OK 38 85 50 89 4.6-8.0 8594/8790=62...(8) QG2 THR 74 - HG3 GLU 81 poor 20 99 20 - 6.0-9.1 QD2 LEU 126 - HG3 GLU 81 far 0 92 0 - 7.2-11.5 QD1 ILE 136 - HG3 GLU 81 far 0 90 0 - 8.6-11.7 QD1 LEU 72 - HG3 GLU 81 far 0 78 0 - 8.6-11.7 QD2 LEU 72 - HG3 GLU 81 far 0 100 0 - 8.9-11.8 QD1 LEU 108 - HG3 GLU 81 far 0 65 0 - 9.7-12.2 QD2 LEU 95 - HG3 GLU 81 far 0 100 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 9997 from aliabs.peaks (0.80, 4.03, 58.92 ppm; 4.68 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 80 + HA GLU 81 OK 100 100 100 100 3.6-4.2 2424/2.9=84, 9953=69...(20) QD1 LEU 79 + HA GLU 81 OK 60 100 65 92 5.5-6.9 6874/2.9=38...(17) QD1 ILE 136 - HA GLU 81 far 0 63 0 - 6.9-9.8 QG2 THR 74 - HA GLU 81 far 0 100 0 - 7.3-9.0 QD2 LEU 126 - HA GLU 81 far 0 100 0 - 7.5-11.8 HG LEU 42 - HA GLU 37 far 0 66 0 - 8.3-11.1 QD1 LEU 95 - HA GLU 81 far 0 68 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 9998 from aliabs.peaks (7.22, -1.11, 18.38 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.78: HE3 TRP 88 + QG1 VAL 82 OK 78 78 100 100 2.0-3.4 2.5/9984=86...(17) Violated in 0 structures by 0.00 A. Peak 9999 from aliabs.peaks (7.30, 0.44, 24.59 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.96: QD TYR 115 + HG2 LYS 114 OK 89 89 100 100 3.6-4.7 10203/1.8=88...(36) H GLU 81 + QG2 VAL 82 OK 65 65 100 100 3.7-4.7 3.4/6896=95, 2.9/8820=69...(25) QE PHE 106 - HG2 LYS 114 far 4 73 5 - 6.0-15.9 QE PHE 106 - QG2 VAL 82 far 0 87 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 10000 from aliabs.peaks (7.18, 0.44, 24.59 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.91: QE TYR 115 + HG2 LYS 114 OK 91 91 100 100 2.9-5.1 9358=91, 9342/2.9=86...(30) Violated in 0 structures by 0.00 A. Peak 10001 from aliabs.peaks (8.01, 0.44, 24.59 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: H VAL 73 + QG2 VAL 82 OK 100 100 100 100 3.6-4.5 3.0/8804=83...(25) H GLN 47 - HG2 LYS 114 far 0 73 0 - 6.7-11.8 Violated in 1 structures by 0.00 A. Peak 10002 from aliabs.peaks (8.25, 0.44, 24.59 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.92: H THR 74 + QG2 VAL 82 OK 92 92 100 100 3.8-4.9 3.6/8804=92, 4.4/8585=86...(15) Violated in 0 structures by 0.00 A. Peak 10003 from aliabs.peaks (8.36, 0.44, 24.59 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.88: H GLY 78 + QG2 VAL 82 OK 83 83 100 100 3.3-4.7 8561/8585=82, 8702=62...(12) H LEU 116 + HG2 LYS 114 OK 32 75 45 94 4.7-7.9 7435/7422=64...(6) H LEU 116 - QG2 VAL 82 far 0 89 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 10004 from aliabs.peaks (6.52, -1.11, 18.38 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 88 + QG1 VAL 82 OK 99 99 100 100 2.5-4.3 2.5/9975=100...(17) Violated in 0 structures by 0.00 A. Peak 10005 from aliabs.peaks (6.44, -1.11, 18.38 ppm; 5.97 A): 1 out of 1 assignment used, quality = 0.93: HH2 TRP 88 + QG1 VAL 82 OK 93 93 100 100 3.0-4.5 2.5/8828=98, 2.4/9984=95...(17) Violated in 0 structures by 0.00 A. Peak 10006 from aliabs.peaks (3.13, 0.44, 24.59 ppm; 3.98 A): 1 out of 13 assignments used, quality = 0.99: HA LEU 79 + QG2 VAL 82 OK 99 99 100 100 2.0-4.3 8715/8797=68...(22) HD3 ARG 145 - HG2 LYS 114 far 4 75 5 - 3.6-22.5 HD2 ARG 145 - HG2 LYS 114 far 4 73 5 - 5.3-22.7 HA VAL 80 - QG2 VAL 82 far 0 100 0 - 5.5-6.7 HD2 ARG 109 - HG2 LYS 114 far 0 67 0 - 6.1-12.1 HA ALA 105 - QG2 VAL 82 far 0 60 0 - 6.5-8.4 HD2 ARG 109 - QG2 VAL 82 far 0 81 0 - 6.7-9.8 HB2 TYR 70 - QG2 VAL 82 far 0 93 0 - 6.9-8.4 HD3 ARG 145 - QG2 VAL 82 far 0 89 0 - 8.1-24.1 HB3 ASN 96 - QG2 VAL 82 far 0 89 0 - 8.2-14.3 HD2 ARG 145 - QG2 VAL 82 far 0 87 0 - 8.7-23.4 HB2 TYR 70 - HG2 LYS 114 far 0 80 0 - 8.7-15.1 HB3 PHE 106 - HG2 LYS 114 far 0 84 0 - 9.2-14.0 Violated in 3 structures by 0.03 A. Peak 10007 from aliabs.peaks (2.39, -1.11, 18.38 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.97: HB ILE 91 + QG1 VAL 82 OK 97 97 100 100 2.7-4.2 2.1/11026=97...(26) HG2 MET 59 - QG1 VAL 82 far 0 100 0 - 8.2-11.7 HG3 MET 59 - QG1 VAL 82 far 0 99 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 10008 from aliabs.peaks (2.27, 0.44, 24.59 ppm; 4.69 A): 6 out of 11 assignments used, quality = 0.99: HG3 GLU 81 + QG2 VAL 82 OK 78 78 100 100 1.9-5.2 8790=61, 1.8/8782=60...(38) HG3 GLU 75 + QG2 VAL 82 OK 78 87 100 90 4.7-6.2 6810/8649=45...(16) HG3 GLU 90 + QG2 VAL 82 OK 64 93 80 85 4.2-7.4 10973/8880=40...(11) HG2 GLU 90 + QG2 VAL 82 OK 39 100 50 77 4.7-6.9 8642/8882=27...(12) HB3 MET 113 + HG2 LYS 114 OK 32 91 40 89 3.1-8.0 4.7/7406=52, 3699/3.6=27...(12) HG2 MET 113 + HG2 LYS 114 OK 30 69 55 78 4.1-9.5 3713/7406=32...(11) HG3 GLU 120 - QG2 VAL 82 far 4 87 5 - 6.0-9.6 HG2 GLU 120 - QG2 VAL 82 far 0 96 0 - 6.7-10.9 HG2 MET 113 - QG2 VAL 82 far 0 83 0 - 6.8-11.3 HB3 MET 113 - QG2 VAL 82 far 0 100 0 - 7.9-11.4 HG2 GLU 131 - QG2 VAL 82 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 10009 from aliabs.peaks (0.12, 2.99, 66.39 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 73 + HA VAL 82 OK 100 100 100 100 3.7-4.8 8585/2492=98...(35) QG1 VAL 73 + HA VAL 71 OK 56 57 100 98 5.0-6.5 6778/6772=78...(13) Violated in 0 structures by 0.00 A. Peak 10010 from aliabs.peaks (0.93, 0.44, 24.59 ppm; 4.08 A): 2 out of 9 assignments used, quality = 0.93: QG2 ILE 91 + QG2 VAL 82 OK 85 85 100 100 2.3-4.4 3.3/8813=69...(35) QG1 VAL 53 + HG2 LYS 114 OK 53 85 65 96 2.8-7.3 9870/2.9=70...(13) HB2 LEU 108 - QG2 VAL 82 poor 20 100 20 - 4.9-9.4 QG2 VAL 80 - QG2 VAL 82 far 0 81 0 - 5.6-6.9 QD2 LEU 29 - QG2 VAL 82 far 0 100 0 - 8.0-13.9 HB2 LEU 108 - HG2 LYS 114 far 0 90 0 - 8.2-12.5 HB2 LEU 64 - HG2 LYS 114 far 0 87 0 - 8.3-13.1 QG2 VAL 63 - HG2 LYS 114 far 0 51 0 - 8.8-15.1 QG2 ILE 91 - HG2 LYS 114 far 0 71 0 - 9.7-14.7 Violated in 1 structures by 0.01 A. Peak 10011 from aliabs.peaks (-1.12, 3.67, 64.81 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HA ILE 83 OK 99 99 100 100 3.0-4.0 8824=99, 6907/2.9=86...(27) Violated in 0 structures by 0.00 A. Peak 10012 from aliabs.peaks (-1.12, 0.86, 16.44 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 83 OK 100 100 100 100 4.5-5.5 6907/6911=85...(28) Violated in 1 structures by 0.02 A. Peak 10013 from aliabs.peaks (1.38, 3.67, 64.81 ppm; 4.52 A): 3 out of 5 assignments used, quality = 1.00: HB2 ARG 109 + HA ILE 83 OK 94 96 100 98 2.6-5.4 10660/2515=80...(19) HB VAL 82 + HA ILE 83 OK 93 93 100 100 4.0-4.6 2.1/9988=81, 6906/2.9=75...(24) HG2 LYS 86 + HA ILE 83 OK 66 95 75 93 4.9-6.3 3.9/10011=58...(8) HG LEU 132 - HA ILE 83 far 0 100 0 - 7.6-10.4 HD3 LYS 76 - HA ILE 83 far 0 89 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 10014 from aliabs.peaks (1.52, 3.67, 64.81 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.93: QB ALA 135 + HA ILE 83 OK 85 85 100 100 4.3-5.7 10017/2515=76...(19) HG3 LYS 85 + HA ILE 83 OK 52 97 65 82 5.0-6.3 6974/10048=46...(11) HD2 LYS 76 - HA ILE 83 far 0 71 0 - 7.5-10.9 HG3 LYS 76 - HA ILE 83 far 0 93 0 - 7.7-10.0 Violated in 16 structures by 0.23 A. Peak 10015 from aliabs.peaks (1.52, 1.77, 38.66 ppm; 5.00 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 135 + HB ILE 83 OK 90 90 100 100 1.8-3.5 10017/2.1=94, 9643=85...(23) HG3 LYS 85 + HB ILE 83 OK 68 99 90 76 5.5-7.5 9993/3.0=33...(6) HB3 LEU 79 - HB ILE 83 poor 16 65 25 - 5.2-7.5 HD2 LYS 76 - HB ILE 83 far 0 78 0 - 7.2-12.0 HG3 LYS 76 - HB ILE 83 far 0 97 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 10016 from aliabs.peaks (0.56, 1.77, 38.66 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 10017 from aliabs.peaks (1.53, 0.86, 16.44 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 135 + QG2 ILE 83 OK 98 99 100 99 1.6-2.8 10444=43, 9643/2.1=43...(28) HG3 LYS 85 - QG2 ILE 83 far 0 100 0 - 5.7-7.1 HB3 LEU 79 - QG2 ILE 83 far 0 89 0 - 5.9-8.0 HD2 LYS 76 - QG2 ILE 83 far 0 96 0 - 7.9-11.3 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 10018 from aliabs.peaks (0.41, 0.68, 15.18 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QD1 ILE 83 OK 100 100 100 100 3.1-4.6 2.1/10004=93...(22) QG2 VAL 82 + QD1 ILE 83 OK 62 65 95 100 3.4-6.0 2.1/10020=54...(30) Violated in 0 structures by 0.00 A. Peak 10019 from aliabs.peaks (0.10, 0.68, 15.18 ppm; 5.72 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + QD1 ILE 83 OK 85 85 100 100 1.9-4.7 8796/10020=72...(19) Violated in 0 structures by 0.00 A. Peak 10020 from aliabs.peaks (-1.12, 0.68, 15.18 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 83 OK 100 100 100 100 1.8-4.4 9989/2541=71...(24) Violated in 0 structures by 0.00 A. Peak 10021 from aliabs.peaks (1.00, 0.68, 15.18 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.89: HG12 ILE 136 + QD1 ILE 83 OK 89 99 90 100 1.9-5.6 1.8/10003=82...(38) QD2 LEU 69 - QD1 ILE 83 poor 18 73 25 - 4.2-7.3 QD1 LEU 116 - QD1 ILE 83 far 5 97 5 - 5.1-8.2 QG2 THR 51 - QD1 ILE 83 far 0 65 0 - 7.3-10.6 QD1 LEU 29 - QD1 ILE 83 far 0 87 0 - 9.0-13.8 Violated in 9 structures by 0.34 A. Peak 10022 from aliabs.peaks (1.55, 0.68, 15.18 ppm; 3.07 A): 2 out of 12 assignments used, quality = 0.99: QB ALA 135 + QD1 ILE 83 OK 98 98 100 100 2.8-4.3 10317=94, 9998/2541=58...(29) HB3 LEU 79 + QD1 ILE 83 OK 70 100 75 93 2.9-5.2 3.0/2542=23...(37) HG2 ARG 109 - QD1 ILE 83 far 14 92 15 - 2.4-6.3 HG3 LYS 85 - QD1 ILE 83 far 0 87 0 - 5.0-7.0 HD2 LYS 76 - QD1 ILE 83 far 0 100 0 - 5.4-11.2 HD2 LYS 85 - QD1 ILE 83 far 0 85 0 - 5.8-8.4 HG3 LYS 76 - QD1 ILE 83 far 0 93 0 - 5.8-8.8 HB2 LEU 126 - QD1 ILE 83 far 0 81 0 - 6.0-9.9 HG2 ARG 145 - QD1 ILE 83 far 0 85 0 - 6.2-19.2 HD3 LYS 85 - QD1 ILE 83 far 0 65 0 - 6.3-9.1 HG3 ARG 145 - QD1 ILE 83 far 0 85 0 - 6.6-18.6 HG3 PRO 57 - QD1 ILE 83 far 0 63 0 - 9.6-11.9 Violated in 14 structures by 0.34 A. Peak 10023 from aliabs.peaks (1.66, 0.68, 15.18 ppm; 3.63 A): 1 out of 11 assignments used, quality = 0.90: HG13 ILE 136 + QD1 ILE 83 OK 90 100 90 100 3.0-6.2 1.8/10021=66...(33) HG2 ARG 140 - QD1 ILE 83 far 5 99 5 - 4.9-9.9 HB2 LEU 95 - QD1 ILE 83 far 0 100 0 - 6.5-14.1 HB2 ARG 145 - QD1 ILE 83 far 0 99 0 - 7.6-18.0 HB2 LYS 114 - QD1 ILE 83 far 0 96 0 - 7.7-10.7 HG2 ARG 124 - QD1 ILE 83 far 0 99 0 - 8.4-11.2 HG LEU 97 - QD1 ILE 83 far 0 81 0 - 9.0-13.1 HG2 ARG 89 - QD1 ILE 83 far 0 100 0 - 9.3-13.1 HB VAL 71 - QD1 ILE 83 far 0 100 0 - 9.4-11.6 HB2 MET 68 - QD1 ILE 83 far 0 98 0 - 9.7-13.0 HB2 PRO 57 - QD1 ILE 83 far 0 100 0 - 9.9-13.3 Violated in 16 structures by 0.72 A. Peak 10024 from aliabs.peaks (0.57, 0.68, 15.18 ppm; 3.08 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 71 - QD1 ILE 83 far 0 73 0 - 8.3-10.6 QD1 LEU 42 - QD1 ILE 83 far 0 78 0 - 8.4-10.4 Violated in 20 structures by 5.10 A. Peak 10025 from aliabs.peaks (1.38, 0.68, 15.18 ppm; 3.64 A): 3 out of 8 assignments used, quality = 1.00: HB2 ARG 109 + QD1 ILE 83 OK 99 100 100 99 2.6-5.0 10660/2541=60...(22) HB VAL 82 + QD1 ILE 83 OK 93 99 95 99 2.2-5.2 6906/6914=49...(24) HG LEU 132 + QD1 ILE 83 OK 69 99 70 100 3.3-6.2 2.1/10004=88...(17) HD3 LYS 76 - QD1 ILE 83 far 0 73 0 - 5.8-10.6 HB2 LEU 69 - QD1 ILE 83 far 0 100 0 - 6.9-9.6 HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 7.1-8.1 HG LEU 116 - QD1 ILE 83 far 0 85 0 - 7.3-9.5 HB3 ARG 49 - QD1 ILE 83 far 0 83 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 10026 from aliabs.peaks (2.81, 0.86, 16.44 ppm; 3.46 A): 3 out of 6 assignments used, quality = 0.95: HB3 ASN 139 + QG2 ILE 83 OK 72 100 80 91 2.2-7.6 1.8/9729=52, 3.5/8835=34...(16) HB2 ASN 139 + QG2 ILE 83 OK 64 85 85 89 2.5-7.2 9729=44, 3.5/8835=34...(18) HB3 ASN 84 + QG2 ILE 83 OK 52 90 65 88 4.2-5.5 6931/6925=49...(9) HE3 LYS 114 - QG2 ILE 83 far 0 97 0 - 6.0-12.2 HG3 GLN 111 - QG2 ILE 83 far 0 73 0 - 8.5-12.2 HB2 ASN 128 - QG2 ILE 83 far 0 100 0 - 9.8-11.6 Violated in 10 structures by 0.17 A. Peak 10027 from aliabs.peaks (3.13, 0.86, 16.44 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: HA VAL 80 + QG2 ILE 83 OK 99 100 100 99 3.7-4.6 8742/2541=62...(19) HD2 ARG 109 + QG2 ILE 83 OK 85 87 100 98 1.9-5.1 3.6/10660=48...(20) HD2 ARG 145 - QG2 ILE 83 poor 18 92 20 - 3.9-17.3 HD3 ARG 145 - QG2 ILE 83 far 9 93 10 - 2.9-17.8 HB3 PHE 106 - QG2 ILE 83 far 0 99 0 - 6.0-8.6 HA LEU 79 - QG2 ILE 83 far 0 98 0 - 6.1-7.4 HA ALA 105 - QG2 ILE 83 far 0 68 0 - 6.3-9.1 HB2 TYR 70 - QG2 ILE 83 far 0 89 0 - 10.0-13.4 Violated in 5 structures by 0.03 A. Peak 10028 from aliabs.peaks (2.77, 0.68, 15.18 ppm; 4.81 A): 2 out of 10 assignments used, quality = 0.74: HG3 MET 113 + QD1 ILE 83 OK 57 65 100 87 1.8-5.9 3.3/11045=62...(10) HB3 ASN 84 + QD1 ILE 83 OK 39 89 45 99 4.9-7.0 6931/6928=71, ~8855=41...(11) HE2 LYS 76 - QD1 ILE 83 far 13 85 15 - 5.8-10.8 HB3 ASN 139 - QD1 ILE 83 poor 13 63 20 - 4.0-9.6 HE3 LYS 76 - QD1 ILE 83 lone 8 93 60 14 4.6-10.2 8803/9999=10, 2335/10025=3 HE2 LYS 114 - QD1 ILE 83 far 0 96 0 - 6.4-10.9 HB3 ASP 137 - QD1 ILE 83 far 0 89 0 - 7.3-10.3 HG3 GLN 111 - QD1 ILE 83 far 0 98 0 - 8.0-10.7 HB3 TYR 119 - QD1 ILE 83 far 0 99 0 - 8.2-11.7 HB2 ASN 128 - QD1 ILE 83 far 0 63 0 - 8.9-10.4 Violated in 4 structures by 0.10 A. Peak 10029 from aliabs.peaks (3.12, 0.68, 15.18 ppm; 3.27 A): 3 out of 10 assignments used, quality = 1.00: HA VAL 80 + QD1 ILE 83 OK 96 97 100 100 1.9-3.5 8742=79, 2426/9984=48...(27) HA LEU 79 + QD1 ILE 83 OK 76 85 100 90 2.7-4.7 4.8/8742=26...(21) HD2 ARG 109 + QD1 ILE 83 OK 62 99 65 97 2.1-5.5 1.8/10030=53, ~10238=24...(25) HD3 ARG 145 - QD1 ILE 83 far 0 100 0 - 5.4-20.3 HA ALA 105 - QD1 ILE 83 far 0 90 0 - 6.0-8.2 HD2 ARG 145 - QD1 ILE 83 far 0 100 0 - 6.3-19.8 HB2 TYR 70 - QD1 ILE 83 far 0 65 0 - 6.5-9.8 HB3 PHE 106 - QD1 ILE 83 far 0 100 0 - 8.2-10.4 HB3 ASN 96 - QD1 ILE 83 far 0 100 0 - 8.5-17.1 HA TYR 119 - QD1 ILE 83 far 0 90 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 10030 from aliabs.peaks (3.33, 0.68, 15.18 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 109 + QD1 ILE 83 OK 99 99 100 100 2.9-4.7 9274=86, 10238/2.1=46...(27) HB2 TRP 88 - QD1 ILE 83 far 0 90 0 - 5.9-7.3 HD2 ARG 124 - QD1 ILE 83 far 0 92 0 - 8.5-13.2 Violated in 13 structures by 0.20 A. Peak 10031 from aliabs.peaks (4.08, 0.68, 15.18 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 132 + QD1 ILE 83 OK 99 99 100 100 4.0-5.3 4511/10004=92...(12) HB THR 110 - QD1 ILE 83 far 0 73 0 - 6.4-8.5 HD3 PRO 118 - QD1 ILE 83 far 0 99 0 - 6.5-10.2 Violated in 8 structures by 0.16 A. Peak 10033 from aliabs.peaks (3.97, 3.67, 64.81 ppm; 4.97 A): 1 out of 6 assignments used, quality = 0.72: HA LYS 86 + HA ILE 83 OK 72 73 100 99 3.1-3.9 3.0/10048=71, 10050=56...(15) HA PHE 106 - HA ILE 83 poor 15 89 35 49 5.3-8.6 8915/8914=17...(7) HB3 SER 138 - HA ILE 83 far 0 68 0 - 7.3-10.2 HB2 SER 138 - HA ILE 83 far 0 71 0 - 8.0-11.1 HA MET 113 - HA ILE 83 far 0 68 0 - 9.1-11.8 HB3 SER 103 - HA ILE 83 far 0 98 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 10034 from aliabs.peaks (3.30, 3.67, 64.81 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HB2 TRP 88 + HA ILE 83 OK 94 95 100 100 5.7-7.4 5.3/8914=91...(11) HD3 ARG 109 + HA ILE 83 OK 76 76 100 100 2.4-6.5 10009/2539=82...(23) Violated in 0 structures by 0.00 A. Peak 10035 from aliabs.peaks (3.10, 3.67, 64.81 ppm; 4.88 A): 3 out of 7 assignments used, quality = 0.96: HD2 ARG 109 + HA ILE 83 OK 85 99 90 96 3.3-6.8 10737/8834=41...(16) HA VAL 80 + HA ILE 83 OK 65 65 100 99 5.3-6.0 6918/3.6=47, 2412/3.0=43...(17) HA ALA 105 + HA ILE 83 OK 20 100 35 57 6.0-8.1 9986/9988=21...(9) HD2 ARG 145 - HA ILE 83 far 10 97 10 - 5.9-22.1 HD3 ARG 145 - HA ILE 83 far 5 96 5 - 5.6-22.9 HB3 PHE 106 - HA ILE 83 far 0 87 0 - 7.5-10.5 HA2 GLY 78 - HA ILE 83 far 0 68 0 - 9.7-10.7 Violated in 6 structures by 0.06 A. Peak 10036 from aliabs.peaks (4.26, 0.86, 16.44 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 135 + QG2 ILE 83 OK 100 100 100 100 3.2-4.7 2.1/10017=96, ~9643=53...(29) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.0-8.6 HA GLU 142 - QG2 ILE 83 far 0 93 0 - 7.7-13.5 HA ARG 141 - QG2 ILE 83 far 0 71 0 - 8.5-12.3 HA3 GLY 78 - QG2 ILE 83 far 0 89 0 - 8.6-9.7 Violated in 3 structures by 0.05 A. Peak 10037 from aliabs.peaks (4.44, 0.86, 16.44 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.0-3.7 8855=96, 2.9/6925=68...(25) Violated in 0 structures by 0.00 A. Peak 10038 from aliabs.peaks (4.27, 0.68, 15.18 ppm; 4.92 A): 2 out of 7 assignments used, quality = 0.75: HA ALA 135 + QD1 ILE 83 OK 68 97 70 100 5.2-7.1 2.1/10443=98...(17) HA3 GLY 78 + QD1 ILE 83 OK 22 99 45 50 6.1-8.0 8712/10019=41...(3) HA PRO 118 - QD1 ILE 83 lone 2 73 30 7 5.6-9.9 8762/9984=4, 1266/10025=3 HA ARG 140 - QD1 ILE 83 far 0 78 0 - 6.7-11.5 HA LEU 95 - QD1 ILE 83 far 0 100 0 - 7.9-14.3 HA SER 138 - QD1 ILE 83 far 0 100 0 - 8.2-11.6 HB THR 92 - QD1 ILE 83 far 0 78 0 - 9.2-11.7 Violated in 20 structures by 0.69 A. Peak 10039 from aliabs.peaks (6.84, 0.68, 15.18 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + QD1 ILE 83 OK 100 100 100 100 1.7-2.5 2.8/8924=55...(28) H LYS 76 - QD1 ILE 83 far 0 81 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 10040 from aliabs.peaks (3.68, 4.43, 55.60 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 83 + HA ASN 84 OK 99 99 100 100 4.6-4.8 4.8=100 HA ILE 136 - HA ASN 84 poor 20 65 30 - 5.9-10.4 Violated in 0 structures by 0.00 A. Peak 10041 from aliabs.peaks (4.06, 4.43, 55.60 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.62: HA GLU 81 + HA ASN 84 OK 62 63 100 100 5.3-5.7 8842/4.5=67, 8844/4.5=67...(11) HA LEU 132 - HA ASN 84 far 0 83 0 - 7.6-9.3 Violated in 14 structures by 0.15 A. Peak 10042 from aliabs.peaks (1.53, 4.43, 55.60 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 135 + HA ASN 84 OK 98 98 100 100 2.9-5.1 10017/10037=86...(16) HG3 LYS 85 + HA ASN 84 OK 90 100 90 100 4.5-6.8 6962/3.6=83...(17) HD2 LYS 76 - HA ASN 84 far 0 92 0 - 9.1-13.0 HB3 LEU 79 - HA ASN 84 far 0 83 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10043 from aliabs.peaks (1.54, 2.72, 37.77 ppm; 5.44 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 135 + HB2 ASN 84 OK 100 100 100 100 3.4-6.4 8848/6938=92...(10) HG3 LYS 85 + HB2 ASN 84 OK 98 99 100 99 2.9-6.1 6962/2560=81...(15) HD2 LYS 76 - HB2 ASN 84 far 0 99 0 - 7.0-12.2 HB3 LEU 79 - HB2 ASN 84 far 0 95 0 - 8.2-10.7 HG2 ARG 109 - HB2 ASN 84 far 0 68 0 - 8.5-12.5 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 10044 from aliabs.peaks (1.53, 2.79, 37.77 ppm; 4.80 A): 4 out of 9 assignments used, quality = 1.00: QB ALA 135 + HB3 ASN 84 OK 95 96 100 100 2.8-5.3 8848/6939=79...(15) HG3 LYS 85 + HB3 ASN 84 OK 90 100 95 95 3.2-6.4 6962/4.7=65, 8864/1.8=39...(11) HB2 LYS 123 + HB3 TYR 119 OK 45 69 75 87 3.2-8.2 ~11101=33, ~11607=29...(11) HB2 GLU 122 + HB3 TYR 119 OK 45 76 60 98 3.2-7.1 4064/3.0=70, ~4072=44...(11) HB3 LEU 79 - HB3 TYR 119 far 0 51 0 - 7.5-10.7 HD2 LYS 76 - HB3 ASN 84 far 0 87 0 - 7.7-12.9 HB3 LEU 79 - HB3 ASN 84 far 0 76 0 - 8.3-11.8 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.2-12.1 HG2 LYS 34 - HB3 TYR 119 far 0 58 0 - 9.7-21.9 Violated in 0 structures by 0.00 A. Peak 10045 from aliabs.peaks (0.84, 2.79, 37.77 ppm; 5.40 A): 3 out of 4 assignments used, quality = 0.95: QG2 ILE 83 + HB3 ASN 84 OK 76 76 100 100 4.2-5.5 8855/3.0=92, 4.3/6931=83...(10) HG LEU 42 + HB3 TYR 119 OK 63 63 100 100 2.0-6.1 ~8149=77, 2.1/8148=73...(19) HB3 LEU 42 + HB3 TYR 119 OK 40 43 95 100 3.9-7.7 3.2/8148=66, ~8149=63...(20) QD1 LEU 64 - HB3 TYR 119 far 0 45 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 10046 from aliabs.peaks (0.72, 1.72, 31.43 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HB2 LYS 85 OK 100 100 100 100 2.2-4.1 10064/2.9=49...(45) QD2 LEU 87 + HB2 LYS 85 OK 72 96 75 100 1.8-6.2 8904/2.9=50, 8897/1.8=41...(47) Violated in 1 structures by 0.00 A. Peak 10047 from aliabs.peaks (0.71, 1.86, 31.43 ppm; 3.89 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + HB3 LYS 85 OK 95 95 100 100 1.4-3.4 10064/2.9=48, 8891=46...(48) QD2 LEU 87 + HB3 LYS 85 OK 90 100 90 100 1.6-5.8 8904/2.9=57...(52) QD2 LEU 87 + HB3 LYS 76 OK 86 91 95 100 2.6-6.7 2.1/8891=42, 8897=42...(40) QD1 LEU 87 + HB3 LYS 76 OK 82 82 100 100 1.9-4.6 8891=46, 10772/1.8=45...(40) QD1 ILE 83 - HB3 LYS 76 far 0 47 0 - 6.0-9.2 QD1 ILE 83 - HB3 LYS 85 far 0 57 0 - 6.2-8.3 QD2 LEU 66 - HB2 LYS 48 far 0 47 0 - 9.7-16.1 QD2 LEU 66 - HB3 LYS 48 far 0 41 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 10048 from aliabs.peaks (0.72, 1.33, 25.93 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG2 LYS 85 OK 99 99 100 100 1.6-4.7 10064/2573=40...(62) QD2 LEU 87 + HG2 LYS 85 OK 75 100 75 100 1.7-6.4 8906/6961=44...(62) Violated in 4 structures by 0.05 A. Peak 10049 from aliabs.peaks (0.72, 1.53, 25.93 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 85 OK 99 99 100 100 1.8-3.9 10040/1.8=47...(70) QD2 LEU 87 + HG3 LYS 85 OK 90 100 90 100 2.5-5.8 8906/6962=50...(70) Violated in 0 structures by 0.00 A. Peak 10050 from aliabs.peaks (2.74, 1.57, 28.74 ppm; 5.04 A): 6 out of 6 assignments used, quality = 1.00: HB2 ASN 84 + HD2 LYS 85 OK 72 87 90 92 3.1-7.1 8862/5.2=44, 2560/5.7=36...(11) HB2 ASN 84 + HD3 LYS 85 OK 65 79 90 92 3.6-8.1 8862/5.2=44, 2560/5.7=36...(11) HE2 LYS 76 + HD3 LYS 85 OK 63 86 95 78 3.9-7.0 8864/3.0=19, ~8864=17...(20) HE2 LYS 76 + HD2 LYS 85 OK 62 93 85 79 4.1-6.8 8864/3.0=19, ~8864=17...(22) HE3 LYS 76 + HD3 LYS 85 OK 54 77 90 78 4.3-8.2 8864/3.0=18, ~8864=17...(23) HE3 LYS 76 + HD2 LYS 85 OK 44 85 65 79 3.8-7.7 8864/3.0=18, ~8864=17...(24) Violated in 0 structures by 0.00 A. Peak 10051 from aliabs.peaks (0.73, 1.57, 28.74 ppm; 3.92 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HD2 LYS 85 OK 100 100 100 100 1.7-4.2 10040/3.0=39...(57) QD1 LEU 87 + HD3 LYS 85 OK 95 95 100 100 1.6-4.2 8883/8807=47...(56) QD2 LEU 87 + HD2 LYS 85 OK 72 90 80 100 3.3-6.0 10041/3.0=30...(54) QD2 LEU 87 + HD3 LYS 85 OK 70 83 85 100 2.1-6.7 10055/8807=38...(55) QD2 LEU 108 - HD3 LYS 85 far 0 53 0 - 9.4-11.9 QD2 LEU 108 - HD2 LYS 85 far 0 60 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 10052 from aliabs.peaks (0.73, 2.94, 41.80 ppm; 3.70 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HE3 LYS 85 OK 99 100 100 99 1.6-4.8 10040/3.5=31...(50) QD1 LEU 87 + HE2 LYS 85 OK 98 98 100 99 2.6-3.9 10040/3.5=31, 8895=28...(50) QD2 LEU 87 + HE2 LYS 85 OK 39 87 45 99 3.5-6.3 3.1/8886=28...(50) QD2 LEU 87 + HE3 LYS 85 OK 31 90 35 99 3.5-6.5 3.1/8886=28...(50) QD2 LEU 108 - HE3 LYS 93 far 3 58 5 - 4.8-11.7 QD2 LEU 87 - HE3 LYS 93 far 0 89 0 - 6.1-13.4 QD2 LEU 108 - HE2 LYS 93 far 0 56 0 - 6.3-12.8 QD2 LEU 87 - HE2 LYS 93 far 0 86 0 - 7.5-13.7 QD1 LEU 87 - HE3 LYS 93 far 0 99 0 - 8.3-13.8 QD2 LEU 108 - HE2 LYS 85 far 0 57 0 - 9.1-12.4 QD1 LEU 87 - HE2 LYS 93 far 0 98 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 10053 from aliabs.peaks (4.24, 3.06, 42.04 ppm; 4.51 A): 2 out of 10 assignments used, quality = 0.85: HA LYS 85 + HE2 LYS 86 OK 78 100 95 83 4.8-6.2 8861/4.9=37, 3.6/2758=29...(9) HA LYS 85 + HE3 LYS 86 OK 29 100 35 83 4.4-6.3 8861/4.9=37, 3.6/2758=29...(9) HA ALA 135 - HE2 LYS 86 far 7 65 10 - 6.0-9.2 HA ALA 135 - HE3 LYS 86 far 0 65 0 - 6.6-10.2 HA GLU 142 - HE3 LYS 86 far 0 93 0 - 7.4-18.9 HA GLU 142 - HE2 LYS 86 far 0 93 0 - 7.8-19.0 HA THR 102 - HE3 LYS 86 far 0 83 0 - 8.7-16.7 HA ARG 141 - HE2 LYS 86 far 0 100 0 - 9.6-18.1 HA LYS 93 - HB3 ASP 30 far 0 89 0 - 9.8-17.7 HA ARG 141 - HE3 LYS 86 far 0 100 0 - 10.0-18.2 Violated in 19 structures by 0.45 A. Peak 10054 from aliabs.peaks (0.44, 4.64, 53.94 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 82 + HA LEU 87 OK 100 100 100 100 4.3-5.6 11009/3.0=87...(27) HG2 LYS 114 - HA ASN 139 far 2 43 5 - 6.0-17.0 QD2 LEU 132 - HA ARG 124 far 0 41 0 - 7.7-11.6 QG2 VAL 82 - HA ARG 124 far 0 80 0 - 9.5-13.3 Violated in 16 structures by 0.32 A. Peak 10055 from aliabs.peaks (0.34, 4.64, 53.94 ppm; 5.57 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + HA LEU 87 OK 100 100 100 100 4.0-5.9 10066/2810=84...(13) HG2 LYS 123 + HA ARG 124 OK 68 79 100 86 6.4-6.9 ~7542=48, ~7543=40...(7) QD2 LEU 42 - HA ARG 124 poor 19 77 25 - 5.3-10.2 QD1 ILE 91 - HA ARG 124 far 0 80 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 10056 from aliabs.peaks (-1.13, 4.64, 53.94 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 82 + HA LEU 87 OK 96 96 100 100 3.6-5.0 10055/2802=89, 8827=84...(29) QG1 VAL 82 - HA ASN 139 far 0 41 0 - 8.9-12.9 Violated in 1 structures by 0.01 A. Peak 10059 from aliabs.peaks (-1.11, 0.71, 22.08 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + QD2 LEU 87 OK 100 100 100 100 1.5-4.3 8883/2.1=83, 8808/3.1=72...(46) QG1 VAL 82 - QD2 LEU 39 far 0 73 0 - 9.8-12.3 Violated in 2 structures by 0.01 A. Peak 10060 from aliabs.peaks (0.34, 0.71, 22.08 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.97: QD1 ILE 91 + QD2 LEU 87 OK 94 99 95 100 1.7-5.7 2.1/10771=70...(30) QD2 LEU 42 + QD2 LEU 39 OK 55 61 90 99 2.0-6.6 2.1/10950=71, 8122=61...(26) HG2 LYS 123 - QD2 LEU 39 far 4 72 5 - 5.1-10.8 QD1 ILE 91 - QD2 LEU 39 far 0 70 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 10061 from aliabs.peaks (0.42, 1.31, 26.06 ppm; 5.05 A): 3 out of 5 assignments used, quality = 0.99: QG2 VAL 82 + HG LEU 87 OK 92 92 100 100 1.8-5.3 8882/2.1=99, 11566=78...(45) QD2 LEU 132 + HG LEU 79 OK 80 80 100 100 1.6-3.4 8738/2.1=96, 10979=53...(33) QG2 VAL 82 + HG LEU 79 OK 39 77 50 100 4.6-7.4 ~9941=70, 10006/3.7=66...(24) HG3 LYS 123 - HG LEU 79 far 0 45 0 - 9.4-14.3 HG2 LYS 114 - HG LEU 79 far 0 57 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 10062 from aliabs.peaks (-1.13, 1.31, 26.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 82 + HG LEU 87 OK 96 96 100 100 2.5-4.8 10055/2.1=100...(34) QG1 VAL 82 + HG LEU 79 OK 82 82 100 100 5.4-7.6 9941/2.1=98, 8805/3.7=90...(18) Violated in 0 structures by 0.00 A. Peak 10064 from aliabs.peaks (4.23, 0.72, 25.72 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 85 + QD1 LEU 87 OK 100 100 100 100 3.9-5.3 8904/2.1=78, 8860=65...(33) HB THR 92 - QD1 LEU 87 far 0 83 0 - 9.7-11.3 Violated in 12 structures by 0.27 A. Peak 10065 from aliabs.peaks (1.73, 0.72, 25.72 ppm; 3.53 A): 3 out of 8 assignments used, quality = 0.98: HB2 LYS 85 + QD1 LEU 87 OK 90 90 100 100 2.2-4.1 2.9/10064=43, 10038=43...(46) HB2 GLU 81 + QD1 LEU 87 OK 66 100 70 94 3.8-5.5 3.0/8892=37...(30) HB3 GLU 81 + QD1 LEU 87 OK 46 99 50 94 3.8-5.7 3.0/8892=37...(30) HG3 ARG 89 - QD1 LEU 87 far 0 97 0 - 7.5-9.4 HB3 ARG 109 - QD1 LEU 87 far 0 95 0 - 7.6-11.3 HG LEU 95 - QD1 LEU 87 far 0 73 0 - 7.8-12.3 HD2 LYS 93 - QD1 LEU 87 far 0 63 0 - 8.6-13.7 HB3 ARG 144 - QD1 LEU 87 far 0 100 0 - 9.1-24.2 Violated in 1 structures by 0.00 A. Peak 10066 from aliabs.peaks (0.34, 0.72, 25.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + QD1 LEU 87 OK 100 100 100 100 2.0-4.4 11029/8883=66...(28) Violated in 5 structures by 0.04 A. Peak 10067 from aliabs.peaks (1.44, 4.19, 60.27 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: HG12 ILE 91 + HA TRP 88 OK 100 100 100 100 1.6-2.9 1.8/8989=78, 3.0/2953=69...(30) HB3 LYS 123 - HA PHE 38 poor 18 36 50 - 3.5-12.5 HB3 LEU 66 - HA PHE 38 far 0 21 0 - 6.1-9.1 HG3 LYS 93 - HA TRP 88 far 0 65 0 - 6.5-10.8 HG3 LYS 86 - HA TRP 88 far 0 76 0 - 8.6-9.3 HG2 LYS 24 - HA TRP 88 far 0 100 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 10068 from aliabs.peaks (1.14, 4.19, 60.27 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 105 + HA TRP 88 OK 96 97 100 100 3.9-4.9 9215=76, 9211/3.0=67...(14) QG2 THR 92 + HA TRP 88 OK 88 93 95 99 2.7-5.7 7076/7063=56...(18) HD2 LYS 123 - HA PHE 38 poor 9 24 40 - 2.2-14.4 HG2 LYS 76 - HA TRP 88 far 4 78 5 - 5.2-7.6 HG LEU 64 - HA TRP 88 far 0 99 0 - 8.2-12.5 Violated in 1 structures by 0.00 A. Peak 10069 from aliabs.peaks (0.75, 3.31, 29.06 ppm; 5.40 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HB2 TRP 88 OK 97 97 100 100 1.7-4.7 10226/4.2=70...(21) QD1 LEU 108 + HB2 TRP 88 OK 90 90 100 100 1.5-4.5 9914/4.2=66...(23) QG2 VAL 73 + HB2 TRP 88 OK 68 73 100 93 4.0-6.6 9266/3.0=37, 8555/6.4=30...(16) QD1 LEU 87 + HB2 TRP 88 OK 38 76 55 90 5.4-8.0 ~8904=28, ~11408=26...(12) QD1 LEU 72 - HB2 TRP 88 far 4 81 5 - 6.9-10.2 QD1 ILE 136 - HB2 TRP 88 far 0 65 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 10070 from aliabs.peaks (7.79, 6.83, 113.40 ppm; 5.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 10071 from aliabs.peaks (4.46, 3.23, 43.17 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.76: HA ASP 137 + HD2 ARG 140 OK 51 52 100 100 4.0-5.6 10498/2.9=59...(20) HA ASP 137 + HD3 ARG 140 OK 51 52 100 100 3.9-5.5 10498/2.9=59...(19) HA SER 103 - HD2 ARG 89 far 0 72 0 - 5.9-12.9 HA SER 103 - HD3 ARG 89 far 0 95 0 - 7.0-12.9 Violated in 8 structures by 0.13 A. Peak 10072 from aliabs.peaks (2.76, 2.02, 28.78 ppm; 3.99 A): 4 out of 4 assignments used, quality = 0.95: HE2 LYS 76 + HB2 GLU 90 OK 75 100 85 88 1.9-6.1 10211=25, 10276/1.8=21...(14) HE3 LYS 76 + HB2 GLU 90 OK 58 100 65 89 2.4-7.5 1.8/10211=22, 10211=19...(15) HE2 LYS 76 + HB3 GLU 90 OK 34 84 50 80 3.4-7.1 10211/1.8=23...(12) HE3 LYS 76 + HB3 GLU 90 OK 34 83 50 80 4.1-8.5 10073/3.0=17...(12) Violated in 8 structures by 0.35 A. Peak 10073 from aliabs.peaks (2.76, 2.27, 36.00 ppm; 3.52 A): 4 out of 7 assignments used, quality = 0.82: HE2 LYS 76 + HG3 GLU 90 OK 38 70 65 84 2.0-6.9 10210=22, 11642/3.0=21...(18) HE3 LYS 76 + HG3 GLU 90 OK 37 73 60 84 2.7-7.9 10210=18, 11642/3.0=17...(18) HE2 LYS 76 + HG2 GLU 90 OK 36 99 45 82 2.5-7.6 11642/3.0=21...(18) HE3 LYS 76 + HG2 GLU 90 OK 29 100 35 82 2.8-8.8 11642/3.0=17, ~10071=15...(18) HE3 LYS 76 - HG3 GLU 75 far 0 38 0 - 5.1-7.8 HE2 LYS 76 - HG3 GLU 75 far 0 37 0 - 5.3-7.9 HB3 ASP 137 - HG3 GLU 142 far 0 74 0 - 9.2-12.5 Violated in 8 structures by 0.46 A. Peak 10074 from aliabs.peaks (0.72, 4.08, 58.53 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.92: QD2 LEU 87 + HA GLU 90 OK 89 99 90 100 4.5-7.8 11404/2.9=84...(13) QD1 LEU 87 + HA GLU 90 OK 25 99 25 100 6.4-7.9 ~11404=59, ~8954=46...(16) QD2 LEU 39 - HA GLN 25 poor 17 38 45 - 5.1-9.3 Violated in 17 structures by 0.35 A. Peak 10075 from aliabs.peaks (0.34, 4.08, 58.53 ppm; 6.73 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HA GLU 90 OK 100 100 100 100 4.0-5.9 7059/3.6=100...(21) QD2 LEU 42 - HA GLN 25 far 3 55 5 - 7.2-14.7 Violated in 0 structures by 0.00 A. Peak 10076 from aliabs.peaks (0.72, 2.02, 28.78 ppm; 4.03 A): 3 out of 4 assignments used, quality = 0.97: QD2 LEU 87 + HB2 GLU 90 OK 85 96 90 99 2.3-6.3 8898=60, 11404/3.9=41...(26) QD1 LEU 87 + HB2 GLU 90 OK 59 100 60 99 4.2-6.0 2.1/8898=51...(27) QD2 LEU 87 + HB3 GLU 90 OK 49 76 65 99 3.4-7.5 8898/1.8=50...(26) QD1 LEU 87 - HB3 GLU 90 poor 17 84 20 - 5.1-7.3 Violated in 4 structures by 0.09 A. Peak 10077 from aliabs.peaks (0.33, 2.02, 28.78 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.98: QD1 ILE 91 + HB2 GLU 90 OK 92 92 100 100 1.9-5.0 7059/2923=72...(14) QD1 ILE 91 + HB3 GLU 90 OK 72 72 100 100 3.3-5.7 7059/4.7=69, 8955/3.9=51...(12) Violated in 0 structures by 0.00 A. Peak 10078 from aliabs.peaks (6.45, 0.94, 17.96 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.90: HH2 TRP 88 + QG2 ILE 91 OK 90 90 100 100 3.5-5.3 2.4/8999=92, 4.3/8998=68...(11) Violated in 3 structures by 0.03 A. Peak 10079 from aliabs.peaks (8.02, 0.94, 17.96 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: H VAL 73 + QG2 ILE 91 OK 97 97 100 100 1.9-3.0 8996/2989=82, 8580=71...(30) Violated in 0 structures by 0.00 A. Peak 10081 from aliabs.peaks (1.62, 3.66, 66.86 ppm; 4.60 A): 3 out of 6 assignments used, quality = 0.99: HG LEU 108 + HA THR 92 OK 88 89 100 100 3.5-6.0 2.1/10167=50, ~9259=45...(24) HB2 LEU 97 + HA THR 92 OK 76 85 90 100 3.1-6.7 3.2/9116=80...(42) HB3 LEU 64 + HA THR 92 OK 65 100 70 92 4.6-7.0 3.2/9017=28...(22) HD2 LYS 24 - HA THR 92 far 5 100 5 - 4.7-18.6 HB2 LEU 87 - HA THR 92 far 0 100 0 - 8.2-11.9 HB3 LEU 26 - HA THR 92 far 0 78 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 10082 from aliabs.peaks (1.74, 1.16, 21.95 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.80: HG LEU 95 + QG2 THR 92 OK 59 76 80 98 3.5-5.5 2.1/9074=40, ~9067=27...(31) HG3 ARG 89 + QG2 THR 92 OK 51 97 70 76 3.3-6.7 3.8/8947=44...(6) HD2 LYS 93 - QG2 THR 92 far 0 60 0 - 5.4-8.2 HB3 ARG 109 - QG2 THR 92 far 0 93 0 - 6.3-9.0 HB2 PRO 12 - QG2 THR 92 far 0 76 0 - 8.3-17.8 HB ILE 58 - QG2 THR 92 far 0 100 0 - 8.4-12.2 HG LEU 66 - QG2 THR 92 far 0 71 0 - 8.5-11.9 HB2 LYS 85 - QG2 THR 92 far 0 89 0 - 9.8-12.7 HB3 GLU 81 - QG2 THR 92 far 0 98 0 - 9.9-13.8 Violated in 14 structures by 0.23 A. Peak 10083 from aliabs.peaks (1.99, 1.16, 21.95 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.77: QE MET 59 + QG2 THR 92 OK 77 92 85 98 1.5-5.6 9200/9197=69...(25) HB2 GLU 90 - QG2 THR 92 far 0 73 0 - 5.5-7.5 QE MET 11 - QG2 THR 92 far 0 100 0 - 6.0-13.9 HB3 GLU 90 - QG2 THR 92 far 0 97 0 - 6.1-7.8 HB2 GLN 111 - QG2 THR 92 far 0 100 0 - 6.2-9.2 QE MET 113 - QG2 THR 92 far 0 97 0 - 7.6-12.0 HB VAL 63 - QG2 THR 92 far 0 97 0 - 8.7-12.8 HB ILE 56 - QG2 THR 92 far 0 99 0 - 8.9-12.7 HB3 GLU 75 - QG2 THR 92 far 0 92 0 - 9.9-12.1 Violated in 12 structures by 0.60 A. Peak 10084 from aliabs.peaks (3.86, 1.16, 21.95 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 92 OK 89 89 100 100 3.1-4.5 2.1/9197=96, 9194=56...(23) HA LEU 66 - QG2 THR 92 far 0 71 0 - 6.9-9.5 HA MET 68 - QG2 THR 92 far 0 100 0 - 7.6-10.4 HA LEU 72 - QG2 THR 92 far 0 100 0 - 8.0-9.3 Violated in 8 structures by 0.09 A. Peak 10085 from aliabs.peaks (4.04, 1.16, 21.95 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.57: HB THR 107 + QG2 THR 92 OK 57 95 65 92 4.5-6.4 9203/9197=57...(14) HA LYS 24 - QG2 THR 92 far 5 97 5 - 4.0-14.1 HB3 SER 100 - QG2 THR 92 far 0 60 0 - 6.6-9.7 HB2 SER 103 - QG2 THR 92 far 0 60 0 - 6.8-8.6 HA GLN 25 - QG2 THR 92 far 0 90 0 - 6.9-11.7 HA VAL 63 - QG2 THR 92 far 0 85 0 - 7.0-11.1 HA LEU 26 - QG2 THR 92 far 0 81 0 - 8.1-13.7 Violated in 20 structures by 1.31 A. Peak 10086 from aliabs.peaks (3.21, 3.66, 66.86 ppm; 5.52 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 73 - HA THR 92 far 0 95 0 - 8.1-9.2 HD3 ARG 89 - HA THR 92 far 0 81 0 - 8.3-10.3 Violated in 20 structures by 2.51 A. Peak 10087 from aliabs.peaks (1.27, 4.25, 67.40 ppm; 4.11 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 97 + HB THR 92 OK 97 97 100 100 1.1-4.8 9106=65, 1.8/9109=55...(43) QB ALA 104 + HB THR 92 OK 81 81 100 100 1.7-4.5 9197/2.1=69, ~10084=46...(30) QG2 THR 99 + HB THR 92 OK 53 99 55 97 4.6-7.5 ~10162=40, ~10121=39...(15) QG2 THR 102 - HB THR 92 far 0 100 0 - 7.1-11.3 HG2 LYS 61 - HB THR 92 far 0 85 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 10088 from aliabs.peaks (1.29, 1.16, 21.95 ppm; 2.58 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 104 + QG2 THR 92 OK 98 99 100 99 1.6-2.9 9197=83, 9200/10083=25...(25) HB3 LEU 97 + QG2 THR 92 OK 37 71 55 95 2.1-5.3 1.8/10128=25...(36) QG2 THR 99 - QG2 THR 92 far 8 81 10 - 3.8-7.7 HG3 LYS 24 - QG2 THR 92 far 4 89 5 - 3.5-15.9 QG2 THR 102 - QG2 THR 92 far 0 83 0 - 6.4-8.8 HG LEU 87 - QG2 THR 92 far 0 76 0 - 6.4-9.8 HG LEU 79 - QG2 THR 92 far 0 83 0 - 9.5-12.6 Violated in 3 structures by 0.02 A. Peak 10089 from aliabs.peaks (1.43, 1.16, 21.95 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.93: HG12 ILE 91 + QG2 THR 92 OK 93 97 100 97 3.8-5.4 7071/7076=51...(14) HG3 LYS 93 - QG2 THR 92 far 9 93 10 - 5.2-7.3 HG2 LYS 24 - QG2 THR 92 far 5 90 5 - 4.6-15.7 HG LEU 116 - QG2 THR 92 far 0 71 0 - 9.4-12.3 Violated in 19 structures by 0.60 A. Peak 10090 from aliabs.peaks (1.16, 4.22, 58.61 ppm; 4.41 A): 1 out of 13 assignments used, quality = 1.00: QG2 THR 92 + HA LYS 93 OK 100 100 100 100 5.3-5.4 7086/2.9=77, 3006/4.8=56...(21) QD1 LEU 69 - HA PHE 67 far 6 39 15 - 4.6-7.5 QG2 THR 18 - HA LYS 93 far 0 71 0 - 7.1-19.9 QD1 LEU 69 - HA LYS 93 far 0 81 0 - 7.1-10.7 HB2 LEU 72 - HA PHE 67 far 0 36 0 - 7.4-9.9 HB2 LEU 72 - HA LYS 93 far 0 76 0 - 7.7-9.1 HG LEU 64 - HA LYS 93 far 0 98 0 - 7.8-11.2 HG LEU 64 - HA PHE 67 far 0 53 0 - 8.1-10.6 HG12 ILE 56 - HA PHE 67 far 0 29 0 - 8.3-14.4 QB ALA 105 - HA LYS 93 far 0 68 0 - 8.4-10.4 QG2 THR 92 - HA PHE 67 far 0 57 0 - 9.5-12.4 QG2 THR 18 - HA PHE 67 far 0 33 0 - 9.9-23.1 HG2 LYS 76 - HA LYS 93 far 0 99 0 - 10.0-13.0 Violated in 20 structures by 0.94 A. Peak 10091 from aliabs.peaks (0.73, 1.87, 31.89 ppm; 5.33 A): 5 out of 7 assignments used, quality = 0.98: QD1 LEU 87 + HB3 LYS 76 OK 67 67 100 100 1.9-4.6 11145/1.8=63...(44) QD1 LEU 87 + HB3 LYS 85 OK 66 66 100 100 1.4-3.4 10064/2.9=87...(47) QD2 LEU 87 + HB3 LYS 76 OK 58 58 100 100 2.6-6.7 ~11145=51, ~10772=51...(42) QD2 LEU 87 + HB3 LYS 85 OK 58 58 100 100 1.6-5.8 8904/2.9=82, 8906/3.9=72...(51) QD2 LEU 39 + HB2 LYS 36 OK 24 54 45 100 4.8-7.7 ~8104=59, ~8104=54...(25) QD2 LEU 87 - HB3 LYS 93 far 0 60 0 - 7.3-11.1 QD1 LEU 87 - HB3 LYS 93 far 0 68 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 10092 from aliabs.peaks (0.42, 1.53, 24.61 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.90: QG2 VAL 82 + HG3 LYS 76 OK 90 90 100 100 1.5-3.1 11055/1.8=82...(41) QG2 VAL 82 - HG2 LYS 93 far 0 85 0 - 8.3-11.9 QD2 LEU 132 - HG3 LYS 76 far 0 96 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 10093 from aliabs.peaks (4.19, 0.83, 26.88 ppm; 4.61 A): 3 out of 12 assignments used, quality = 0.97: HA PHE 43 + HG LEU 42 OK 86 96 90 99 2.9-6.3 2.8/6328=66, ~6329=45...(18) HA LEU 64 + QD1 LEU 95 OK 70 97 85 85 1.6-7.5 9838/2.1=54...(12) HA TRP 88 + QD1 LEU 95 OK 23 100 40 57 2.6-8.3 10068/9074=14...(10) HA PHE 38 - HG LEU 42 poor 19 80 50 48 3.9-9.4 8157/2.1=18, 8930/2.1=15...(6) HA GLU 120 - HG LEU 42 far 10 69 15 - 5.6-9.4 HA PHE 67 - HG LEU 42 far 9 91 10 - 4.8-10.9 HB2 SER 44 - HG LEU 42 far 0 58 0 - 6.5-8.9 HA PHE 45 - HG LEU 42 far 0 58 0 - 6.5-9.0 HA PHE 67 - QD1 LEU 95 far 0 93 0 - 7.2-9.7 HA ILE 101 - QD1 LEU 95 far 0 73 0 - 8.7-10.9 HA GLU 120 - QD1 LEU 95 far 0 71 0 - 9.2-13.5 HA CYS 121 - HG LEU 42 far 0 91 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 10094 from aliabs.peaks (3.67, 1.70, 42.25 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 95 OK 98 98 100 100 2.1-5.2 9067/3.1=100...(36) HA2 GLY 94 + HB3 LEU 95 OK 81 81 100 100 4.6-6.6 3.5/7117=100...(17) HA ILE 83 - HB3 LEU 95 far 0 100 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 10095 from aliabs.peaks (2.53, 0.80, 22.82 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.84: HG3 MET 68 + QD2 LEU 95 OK 71 92 80 97 1.6-5.9 1.8/9076=45, 2.9/8430=28...(32) HG3 MET 68 + QD2 LEU 72 OK 45 48 95 100 1.6-5.2 9912/2.1=55, 8427=32...(41) HG3 MET 68 - QG2 THR 74 far 0 56 0 - 6.9-11.9 HG3 MET 68 - QD1 LEU 79 far 0 88 0 - 9.5-12.7 Violated in 3 structures by 0.12 A. Peak 10096 from aliabs.peaks (1.28, 0.83, 26.88 ppm; 4.01 A): 2 out of 12 assignments used, quality = 0.86: HB3 LEU 97 + QD1 LEU 95 OK 65 83 80 98 1.5-8.6 9088/7129=37...(37) QB ALA 104 + QD1 LEU 95 OK 60 97 90 69 4.5-5.8 9197/9074=38...(13) HG3 LYS 24 - QD1 LEU 95 far 8 78 10 - 4.5-13.0 QG2 THR 99 - QD1 LEU 95 far 0 90 0 - 5.9-9.1 HG LEU 87 - QD1 LEU 95 far 0 63 0 - 6.2-12.3 HG LEU 79 - QD1 LEU 95 far 0 71 0 - 7.1-12.9 QG2 THR 102 - QD1 LEU 95 far 0 92 0 - 7.7-10.8 HG3 LYS 24 - HG LEU 42 far 0 76 0 - 8.7-19.6 HG2 LYS 61 - QD1 LEU 95 far 0 60 0 - 8.8-16.3 HG3 LYS 61 - QD1 LEU 95 far 0 78 0 - 9.3-15.3 HB2 LEU 132 - QD1 LEU 95 far 0 85 0 - 9.8-16.0 HG LEU 79 - HG LEU 42 far 0 69 0 - 9.8-13.4 Violated in 6 structures by 0.15 A. Peak 10097 from aliabs.peaks (1.02, 0.83, 26.88 ppm; 3.38 A): 3 out of 12 assignments used, quality = 0.99: QD2 LEU 116 + HG LEU 42 OK 92 93 100 100 1.5-4.0 9391/2.1=66, 9392/2.1=65...(24) QD2 LEU 69 + QD1 LEU 95 OK 81 100 85 96 2.0-5.9 3.2/9072=34, 3.9/9066=33...(30) QD1 LEU 116 + HG LEU 42 OK 49 90 55 99 1.7-6.3 2.1/10297=43, ~9391=38...(19) QG2 VAL 53 - HG LEU 42 poor 18 98 60 30 3.1-7.4 8143/2.1=12...(6) QD1 LEU 116 - QD1 LEU 95 far 0 92 0 - 4.9-8.8 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 5.4-10.1 QD2 LEU 116 - QD1 LEU 95 far 0 95 0 - 6.3-9.7 QG2 THR 110 - QD1 LEU 95 far 0 76 0 - 7.2-11.0 HG12 ILE 136 - QD1 LEU 95 far 0 85 0 - 7.8-14.3 QG2 VAL 53 - QD1 LEU 95 far 0 99 0 - 8.8-12.1 QG2 THR 110 - HG LEU 42 far 0 74 0 - 9.2-12.8 HG12 ILE 136 - HG LEU 42 far 0 83 0 - 10.0-16.0 Violated in 3 structures by 0.01 A. Peak 10098 from aliabs.peaks (8.65, 0.80, 22.65 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.86: H LEU 69 + QD2 LEU 95 OK 75 76 100 99 1.5-4.5 8466=45, ~9066=33...(28) H LEU 69 + QD2 LEU 72 OK 42 54 80 97 2.9-5.7 8466=26, 3.6/2142=21...(36) H LEU 69 - QG2 THR 74 far 0 64 0 - 6.6-10.4 H LEU 69 - QD1 LEU 79 far 0 81 0 - 6.8-10.2 Violated in 1 structures by 0.00 A. Peak 10099 from aliabs.peaks (9.21, 0.80, 22.65 ppm; 5.91 A): 1 out of 4 assignments used, quality = 0.81: H TYR 112 + QD1 LEU 79 OK 81 85 95 100 4.0-7.6 4.5/8719=86, 9298=77...(19) H TYR 112 - QD2 LEU 95 poor 17 81 40 53 6.0-10.7 11417/2.1=21, 2.9/9302=6...(12) H TYR 112 - QD2 LEU 72 far 0 57 0 - 7.8-11.8 H TYR 112 - QG2 THR 74 far 0 68 0 - 8.9-13.8 Violated in 7 structures by 0.30 A. Peak 10100 from aliabs.peaks (0.86, 2.74, 36.78 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 97 + HB2 ASN 96 OK 96 96 100 100 3.3-6.7 5.0/3180=93...(12) HB3 LEU 42 + HB3 PHE 43 OK 78 78 100 100 5.3-7.3 6327/3.8=97, ~10093=31...(13) QD1 LEU 64 + HB2 ASN 96 OK 78 100 90 87 2.4-10.3 9078/1.8=41...(9) QG2 ILE 101 - HB2 ASN 96 poor 12 60 20 - 5.0-11.0 QG2 ILE 56 - HB3 PHE 43 far 2 45 5 - 8.1-11.1 QG2 ILE 56 - HB2 ASN 96 lone 1 65 45 5 4.0-12.5 1814/984=1 QD1 LEU 64 - HB3 PHE 43 far 0 79 0 - 9.8-13.9 QG2 ILE 83 - HB2 ASN 96 far 0 100 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 10101 from aliabs.peaks (4.27, 3.12, 36.78 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.96: HA LEU 95 + HB3 ASN 96 OK 94 100 95 99 4.1-6.3 3.6/3181=80...(12) HB THR 92 + HB3 ASN 96 OK 27 81 40 83 2.5-8.3 9099/3187=47...(13) HB THR 99 - HB3 ASN 96 far 0 100 0 - 6.8-10.9 Violated in 9 structures by 0.07 A. Peak 10102 from aliabs.peaks (4.25, 2.74, 36.78 ppm; 5.10 A): 3 out of 4 assignments used, quality = 0.91: HA LEU 95 + HB2 ASN 96 OK 71 71 100 100 4.0-6.0 3.6/7131=90...(10) HB THR 92 + HB2 ASN 96 OK 47 100 50 93 3.9-8.7 9099/3180=69...(10) HA LYS 93 + HB2 ASN 96 OK 40 65 75 82 4.4-7.4 9085/3175=49...(7) HB THR 99 - HB2 ASN 96 far 0 87 0 - 6.6-11.4 Violated in 4 structures by 0.02 A. Peak 10103 from aliabs.peaks (2.05, 4.56, 52.55 ppm; 4.34 A): 3 out of 4 assignments used, quality = 1.00: HG3 PRO 98 + HA LEU 97 OK 100 100 100 100 4.2-5.2 2.3/3231=85, 2.3/3233=85...(37) HG2 PRO 98 + HA LEU 97 OK 99 99 100 100 4.1-5.2 2.3/3231=85, 2.3/3233=85...(37) HB3 GLN 62 + HA LEU 97 OK 24 99 75 33 1.5-9.3 2.9/10931=8, 3246/3233=8...(9) HB2 LEU 26 - HA LEU 97 far 0 63 0 - 8.5-15.5 Violated in 1 structures by 0.00 A. Peak 10104 from aliabs.peaks (1.17, 1.60, 41.43 ppm; 3.87 A): 2 out of 14 assignments used, quality = 0.94: QG2 THR 92 + HB2 LEU 97 OK 93 97 95 100 2.6-6.2 11420/3195=51...(49) HG LEU 64 + HB2 LEU 97 OK 22 87 25 100 4.0-10.2 2.1/3200=32...(58) QD1 LEU 69 - HB2 LEU 97 far 14 96 15 - 4.8-10.1 HB3 LEU 108 - HB2 LEU 97 far 11 73 15 - 2.4-11.0 QD1 LEU 69 - HB2 LEU 79 far 10 67 15 - 4.6-9.2 HG2 LYS 76 - HB2 LEU 79 far 0 74 0 - 6.7-9.6 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 7.2-10.8 QD1 LEU 26 - HB2 LEU 97 far 0 60 0 - 8.0-12.7 HB2 LEU 72 - HB2 LEU 97 far 0 93 0 - 8.6-12.3 QG2 THR 18 - HB2 LEU 97 far 0 90 0 - 8.7-20.1 HB3 LEU 108 - HB2 LEU 79 far 0 47 0 - 8.9-14.2 QD1 LEU 26 - HB2 LEU 79 far 0 38 0 - 9.4-13.4 HG12 ILE 56 - HB2 LEU 97 far 0 85 0 - 9.6-15.6 QG2 THR 92 - HB2 LEU 79 far 0 69 0 - 9.9-12.3 Violated in 13 structures by 0.37 A. Peak 10105 from aliabs.peaks (1.16, 1.26, 41.43 ppm; 3.75 A): 2 out of 7 assignments used, quality = 0.94: QG2 THR 92 + HB3 LEU 97 OK 90 100 90 100 2.1-5.3 10128/1.8=59...(47) HG LEU 64 + HB3 LEU 97 OK 43 97 45 99 3.0-10.5 2.1/3207=30, 3.0/3204=25...(55) QD1 LEU 69 - HB3 LEU 97 poor 7 85 25 35 3.9-10.2 9074/10096=7...(10) QB ALA 105 - HB3 LEU 97 far 0 63 0 - 5.5-10.5 QG2 THR 18 - HB3 LEU 97 far 0 76 0 - 8.2-20.7 HB2 LEU 72 - HB3 LEU 97 far 0 81 0 - 8.3-11.8 HG12 ILE 56 - HB3 LEU 97 far 0 68 0 - 8.6-16.4 Violated in 11 structures by 0.24 A. Peak 10106 from aliabs.peaks (3.92, 1.26, 41.43 ppm; 5.76 A): 1 out of 3 assignments used, quality = 0.81: HD3 PRO 98 + HB3 LEU 97 OK 81 81 100 100 1.3-5.0 4.8=100 HA LEU 29 - HB3 LEU 97 far 3 57 5 - 7.1-15.1 HA TYR 112 - HB3 LEU 97 far 0 97 0 - 8.6-15.0 Violated in 0 structures by 0.00 A. Peak 10107 from aliabs.peaks (2.01, 0.85, 22.49 ppm; 3.52 A): 3 out of 17 assignments used, quality = 0.96: QE MET 59 + QD2 LEU 97 OK 84 100 90 93 1.7-6.3 9129/2.1=42...(30) QE MET 59 + QD1 LEU 64 OK 60 67 95 94 1.7-5.2 10409/2.1=49...(30) HB2 GLN 111 + QD1 LEU 64 OK 37 53 75 93 2.6-5.9 ~8373=27, ~8373=26...(17) QE MET 11 - QD2 LEU 97 poor 18 89 20 - 3.5-10.8 QE MET 11 - QD1 LEU 64 far 3 54 5 - 4.6-12.8 HB ILE 56 - QD1 LEU 64 far 2 41 5 - 4.0-9.5 HB2 GLN 111 - QD2 LEU 97 far 0 87 0 - 5.4-11.8 HB VAL 63 - QD1 LEU 64 far 0 65 0 - 5.5-7.9 QE MET 113 - QD1 LEU 64 far 0 65 0 - 6.4-10.1 HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.9-11.3 HB3 GLU 90 - QD2 LEU 97 far 0 99 0 - 7.6-11.1 HB2 GLU 90 - QD2 LEU 97 far 0 100 0 - 7.8-10.8 HB2 GLU 90 - QD1 LEU 64 far 0 67 0 - 8.3-11.2 HB ILE 56 - QD2 LEU 97 far 0 71 0 - 8.6-13.4 QE MET 113 - QD2 LEU 97 far 0 99 0 - 8.8-14.8 HB3 GLU 90 - QD1 LEU 64 far 0 65 0 - 9.0-11.8 HB3 LYS 34 - QD1 LEU 64 far 0 51 0 - 9.3-17.0 Violated in 1 structures by 0.00 A. Peak 10108 from aliabs.peaks (1.91, 0.85, 22.49 ppm; 3.55 A): 5 out of 26 assignments used, quality = 0.99: HB2 MET 59 + QD2 LEU 97 OK 85 100 90 94 1.3-6.2 4.8/11586=34...(32) HB2 MET 59 + QD1 LEU 64 OK 56 68 90 92 2.1-5.6 ~10988=20, ~11011=18...(27) HB ILE 101 + QD2 LEU 97 OK 54 99 60 90 1.7-8.6 ~10179=25, 3.2/3222=16...(33) HB3 LEU 69 + QD1 LEU 64 OK 54 66 85 95 2.0-5.9 ~10625=31, ~8478=27...(28) HB3 GLN 111 + QD1 LEU 64 OK 46 60 80 96 2.6-6.1 ~8373=28, ~8373=27...(22) HG3 PRO 12 - QD2 LEU 97 poor 19 96 20 - 3.9-14.4 HB3 LYS 93 - QD2 LEU 97 poor 12 83 25 59 3.7-7.5 10132/2.1=22...(10) HB3 LYS 24 - QD2 LEU 97 far 9 95 10 - 4.2-14.2 HB2 GLN 62 - QD2 LEU 97 far 9 93 10 - 4.2-9.0 HB3 ARG 89 - QD2 LEU 97 far 5 97 5 - 4.9-8.8 HB3 LYS 24 - QD1 LEU 64 far 3 60 5 - 2.8-12.1 HB2 GLN 62 - QD1 LEU 64 far 0 58 0 - 5.6-9.4 HB3 LEU 69 - QD2 LEU 97 far 0 99 0 - 5.7-12.0 HB ILE 101 - QD1 LEU 64 far 0 65 0 - 5.7-10.3 HG3 PRO 12 - QD1 LEU 64 far 0 61 0 - 5.9-15.5 HB3 GLN 111 - QD2 LEU 97 far 0 95 0 - 6.0-12.5 QE MET 68 - QD1 LEU 64 far 0 67 0 - 6.1-8.1 HB2 ARG 89 - QD2 LEU 97 far 0 78 0 - 6.2-9.3 HG13 ILE 83 - QD1 LEU 64 far 0 53 0 - 7.1-11.3 HB3 LYS 93 - QD1 LEU 64 far 0 49 0 - 7.2-9.1 QE MET 68 - QD2 LEU 97 far 0 100 0 - 7.8-10.4 HB2 LYS 86 - QD2 LEU 97 far 0 97 0 - 7.8-12.0 HB3 ARG 89 - QD1 LEU 64 far 0 62 0 - 7.8-12.4 HB2 ARG 89 - QD1 LEU 64 far 0 46 0 - 8.1-12.7 HB2 LYS 86 - QD1 LEU 64 far 0 62 0 - 8.8-14.9 HG13 ILE 83 - QD2 LEU 97 far 0 87 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 10109 from aliabs.peaks (1.90, 0.89, 26.03 ppm; 3.84 A): 3 out of 11 assignments used, quality = 0.91: HB2 MET 59 + QD1 LEU 97 OK 78 93 85 99 2.1-6.1 4.2/9129=46...(42) HB3 LYS 93 + QD1 LEU 97 OK 44 99 55 80 2.9-7.5 10093/10136=26...(15) HB ILE 101 + QD1 LEU 97 OK 28 99 30 95 1.6-10.1 ~10179=31, ~10130=18...(38) HG3 PRO 12 - QD1 LEU 97 poor 14 71 20 - 4.5-16.3 HB3 LYS 24 - QD1 LEU 97 far 10 100 10 - 1.6-12.5 HB3 ARG 89 - QD1 LEU 97 far 10 100 10 - 3.7-9.0 HB3 LEU 69 - QD1 LEU 97 poor 10 99 30 32 3.5-10.7 3.0/10963=10, 8470/941=6...(10) HB2 GLN 62 - QD1 LEU 97 far 5 100 5 - 4.7-10.2 HB3 GLN 111 - QD1 LEU 97 far 0 100 0 - 5.6-11.9 QE MET 68 - QD1 LEU 97 far 0 89 0 - 6.0-9.8 HB2 LYS 86 - QD1 LEU 97 far 0 73 0 - 8.4-12.0 Violated in 7 structures by 0.09 A. Peak 10110 from aliabs.peaks (3.13, 0.89, 26.03 ppm; 5.10 A): 2 out of 9 assignments used, quality = 0.93: HB3 ASN 96 + QD1 LEU 97 OK 86 92 95 99 2.0-6.7 7152/4.8=58...(18) HA ALA 105 + QD1 LEU 97 OK 51 65 80 97 4.3-7.5 2.1/9220=87...(15) HB3 PHE 106 - QD1 LEU 97 far 0 98 0 - 7.8-12.3 HB2 TRP 17 - QD1 LEU 97 far 0 60 0 - 8.1-19.1 HD3 ARG 145 - QD1 LEU 97 far 0 92 0 - 8.9-25.9 HD2 ARG 145 - QD1 LEU 97 far 0 90 0 - 8.9-25.5 HB2 TYR 70 - QD1 LEU 97 far 0 90 0 - 8.9-14.1 HD2 ARG 109 - QD1 LEU 97 far 0 85 0 - 9.3-13.8 HA LEU 79 - QD1 LEU 97 far 0 99 0 - 9.9-13.2 Violated in 2 structures by 0.03 A. Peak 10111 from aliabs.peaks (4.24, 4.56, 52.55 ppm; 5.87 A): 3 out of 6 assignments used, quality = 0.99: HB THR 92 + HA LEU 97 OK 97 97 100 100 1.7-5.8 9099/2.9=80, 2.1/9033=78...(37) HA LYS 93 + HA LEU 97 OK 58 89 70 94 3.0-8.6 10090/9033=52...(11) HB THR 99 + HA LEU 97 OK 35 63 65 87 5.1-8.4 9159/4.8=37...(10) HA ILE 101 - HA LEU 97 poor 13 65 20 - 4.3-9.9 HA THR 102 - HA LEU 97 far 4 71 5 - 6.2-13.2 HB THR 102 - HA LEU 97 far 0 99 0 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 10112 from aliabs.peaks (1.50, 2.06, 27.30 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 99 99 100 100 1.6-4.4 9141/2.3=62, 9171/2.3=60...(49) HG13 ILE 101 + HG2 PRO 98 OK 85 85 100 100 1.5-3.8 9141/2.3=62, 9171/2.3=60...(49) HG3 PRO 57 - HG3 PRO 98 far 4 81 5 - 5.6-11.2 HG3 PRO 57 - HG2 PRO 98 far 0 64 0 - 6.7-11.2 Violated in 0 structures by 0.00 A. Peak 10113 from aliabs.peaks (1.65, 2.06, 27.30 ppm; 4.78 A): 2 out of 12 assignments used, quality = 0.56: HB3 LEU 64 + HG3 PRO 98 OK 41 73 60 92 4.2-8.8 9131/2.3=72, 9134/2.3=22...(14) HB3 LEU 64 + HG2 PRO 98 OK 26 57 50 92 5.4-9.0 9131/2.3=72, 9134/2.3=22...(15) HD3 LYS 93 - HG2 PRO 98 far 12 79 15 - 5.0-14.6 HB2 PRO 57 - HG3 PRO 98 far 10 100 10 - 4.9-13.0 HB2 PRO 57 - HG2 PRO 98 far 9 86 10 - 5.9-12.8 HD2 LYS 24 - HG3 PRO 98 far 7 73 10 - 5.1-19.5 HD2 LYS 24 - HG2 PRO 98 far 3 57 5 - 5.0-18.9 HD3 LYS 93 - HG3 PRO 98 lone 0 96 25 1 4.7-15.4 HB2 LEU 95 - HG3 PRO 98 far 0 95 0 - 6.4-12.7 HB2 LEU 95 - HG2 PRO 98 far 0 78 0 - 7.7-13.1 HG2 ARG 89 - HG2 PRO 98 far 0 78 0 - 8.6-13.7 HG2 ARG 89 - HG3 PRO 98 far 0 95 0 - 9.5-14.0 Violated in 18 structures by 0.96 A. Peak 10114 from aliabs.peaks (3.24, 1.27, 21.65 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.67: HD2 ARG 89 + QG2 THR 99 OK 44 99 65 69 2.9-9.4 3.0/9154=40, 3.5/9152=28...(5) HD3 ARG 89 + QG2 THR 99 OK 41 99 60 68 4.1-10.4 3.0/9154=40, 3.5/9152=28...(5) Violated in 12 structures by 0.91 A. Peak 10115 from aliabs.peaks (3.13, 1.27, 21.65 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.24: HB3 ASN 96 + QG2 THR 99 OK 24 87 50 54 7.1-10.2 10110/9155=34...(5) HA ALA 105 - QG2 THR 99 poor 10 57 55 32 6.8-11.7 10110/9155=20, ~10120=10 HD2 ARG 145 - QG2 THR 99 far 0 85 0 - 9.5-27.1 HD3 ARG 145 - QG2 THR 99 far 0 87 0 - 9.7-28.0 HB2 TRP 17 - QG2 THR 99 far 0 68 0 - 9.7-20.1 Violated in 20 structures by 1.65 A. Peak 10116 from aliabs.peaks (2.94, 1.27, 21.65 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.26: HE2 LYS 93 + QG2 THR 99 OK 26 93 35 78 3.8-11.5 3.0/9154=32, 3.0/9154=28...(10) HE3 LYS 93 - QG2 THR 99 poor 19 100 25 78 3.5-11.3 3.0/9154=32, 3.0/9154=28...(10) HE2 LYS 61 - QG2 THR 99 far 0 83 0 - 5.8-13.9 HE3 LYS 61 - QG2 THR 99 far 0 73 0 - 7.2-14.3 HB2 PHE 106 - QG2 THR 99 far 0 90 0 - 9.0-13.4 Violated in 18 structures by 3.62 A. Peak 10117 from aliabs.peaks (2.82, 1.27, 21.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10118 from aliabs.peaks (4.02, 1.27, 21.65 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.83: HB3 SER 100 + QG2 THR 99 OK 83 96 100 87 3.0-3.9 1.8/10119=51...(6) HB THR 107 - QG2 THR 99 far 0 100 0 - 8.0-11.3 HB2 SER 103 - QG2 THR 99 far 0 96 0 - 8.2-12.7 HA LYS 24 - QG2 THR 99 far 0 63 0 - 8.8-19.1 HA LEU 69 - QG2 THR 99 far 0 90 0 - 9.2-13.3 HA VAL 63 - QG2 THR 99 far 0 100 0 - 9.5-13.0 Violated in 17 structures by 0.30 A. Peak 10119 from aliabs.peaks (3.84, 1.27, 21.65 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HB2 SER 100 + QG2 THR 99 OK 96 97 100 99 2.4-4.4 1.8/10118=91...(7) HA ALA 104 - QG2 THR 99 far 0 100 0 - 6.2-9.6 HA LEU 72 - QG2 THR 99 far 0 76 0 - 9.0-13.8 Violated in 5 structures by 0.04 A. Peak 10120 from aliabs.peaks (1.16, 4.11, 62.82 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.82: QG2 THR 92 + HA THR 99 OK 82 100 90 91 2.2-6.9 10162/3296=55...(15) QB ALA 105 - HA THR 99 poor 11 71 40 37 4.1-9.7 4.1/3293=18...(7) QD1 LEU 69 - HA THR 99 far 0 78 0 - 7.5-12.6 HG LEU 64 - HA THR 99 far 0 99 0 - 8.8-12.7 HB2 LEU 72 - HA THR 99 far 0 73 0 - 9.2-13.2 QG2 THR 18 - HA THR 99 far 0 68 0 - 9.3-21.7 Violated in 5 structures by 0.35 A. Peak 10121 from aliabs.peaks (1.16, 4.27, 68.69 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.87: QG2 THR 92 + HB THR 99 OK 87 100 90 96 3.2-8.3 10163/3296=78...(17) QB ALA 105 - HB THR 99 far 7 71 10 - 4.2-11.5 QG2 THR 18 - HB THR 99 far 0 68 0 - 7.4-21.4 QD1 LEU 69 - HB THR 99 far 0 78 0 - 8.2-13.2 HB2 LEU 72 - HB THR 99 far 0 73 0 - 8.3-13.1 HG LEU 64 - HB THR 99 far 0 99 0 - 9.9-13.5 Violated in 13 structures by 0.55 A. Peak 10122 from aliabs.peaks (0.90, 4.27, 68.69 ppm; 5.24 A): 3 out of 5 assignments used, quality = 0.98: QD1 LEU 97 + HB THR 99 OK 94 100 95 99 4.0-8.3 9155/2.1=59...(17) QD1 ILE 101 + HB THR 99 OK 62 100 65 95 3.9-8.9 9155/2.1=77...(11) QG2 ILE 101 + HB THR 99 OK 32 99 35 93 5.9-8.2 ~9155=68, 9148/3296=30...(11) QD2 LEU 29 - HB THR 99 far 0 68 0 - 8.1-17.1 HB2 LEU 64 - HB THR 99 far 0 81 0 - 9.9-13.5 Violated in 1 structures by 0.02 A. Peak 10123 from aliabs.peaks (1.46, 1.27, 21.65 ppm; 3.20 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 101 - QG2 THR 99 far 6 63 10 - 4.5-7.4 HG12 ILE 91 - QG2 THR 99 far 0 68 0 - 6.9-11.7 HG2 LYS 24 - QG2 THR 99 far 0 81 0 - 7.6-20.5 HG3 LYS 86 - QG2 THR 99 far 0 100 0 - 9.5-16.8 Violated in 20 structures by 2.54 A. Peak 10124 from aliabs.peaks (0.35, 1.27, 21.65 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: QD1 ILE 91 - QG2 THR 99 far 0 100 0 - 6.0-10.6 Violated in 20 structures by 4.63 A. Peak 10125 from aliabs.peaks (4.64, 4.01, 62.85 ppm; 4.27 A): 3 out of 9 assignments used, quality = 0.99: HA GLN 62 + HA VAL 63 OK 82 90 100 91 4.3-4.6 8366/3.2=63, 2.9/3315=28...(11) HA ASN 139 + HB3 SER 138 OK 79 80 100 99 4.0-5.0 10350/3.0=54...(19) HA ASN 139 + HB2 SER 138 OK 75 76 100 99 4.1-5.6 10350/3.0=54...(18) HA ASP 16 - HA VAL 63 far 4 86 5 - 5.1-12.8 HA ASN 139 - HB2 SER 103 far 0 76 0 - 8.9-14.2 HA LEU 87 - HB2 SER 103 far 0 74 0 - 8.9-14.8 HA GLN 111 - HA VAL 63 far 0 78 0 - 9.1-11.4 HA GLN 62 - HB3 SER 100 far 0 99 0 - 9.4-15.8 HA GLN 111 - HB2 SER 103 far 0 63 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 10126 from aliabs.peaks (2.95, 4.02, 62.82 ppm; 6.80 A): 1 out of 11 assignments used, quality = 0.67: HB2 PHE 106 + HB2 SER 103 OK 67 67 100 100 1.8-3.0 10146/1.8=100...(16) HE2 LYS 93 - HB3 SER 100 poor 18 92 20 - 6.8-18.2 HB3 HIS 14 - HA VAL 63 poor 17 68 25 - 6.9-12.1 HB2 HIS 14 - HA VAL 63 poor 14 68 20 - 5.9-12.4 HE3 LYS 93 - HB3 SER 100 far 13 89 15 - 6.6-17.9 HE3 LYS 93 - HA VAL 63 far 5 99 5 - 7.7-17.7 HB3 TYR 27 - HA VAL 63 poor 5 81 25 23 6.4-11.9 ~8045=9, ~8045=5...(4) HB2 HIS 14 - HB3 SER 100 far 3 57 5 - 8.3-23.4 HB3 HIS 14 - HB3 SER 100 far 0 57 0 - 8.6-21.7 HB2 HIS 14 - HB2 SER 103 far 0 39 0 - 9.2-22.2 HE2 LYS 93 - HA VAL 63 far 0 100 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 10127 from aliabs.peaks (1.28, 1.90, 37.21 ppm; 3.36 A): 2 out of 7 assignments used, quality = 0.93: QB ALA 104 + HB ILE 101 OK 87 97 90 100 1.8-5.5 9199=72, 10198/3.0=48...(28) QG2 THR 102 + HB ILE 101 OK 51 92 75 75 2.6-5.9 9191/2.1=21, ~9190=16...(12) HB3 LEU 97 - HB ILE 101 far 8 83 10 - 3.6-9.3 QG2 THR 99 - HB ILE 101 far 0 90 0 - 5.5-8.0 HG3 LYS 24 - HB ILE 101 far 0 78 0 - 7.4-21.5 HG2 LYS 61 - HB ILE 101 far 0 60 0 - 7.9-12.9 HG3 LYS 61 - HB ILE 101 far 0 78 0 - 8.1-12.2 Violated in 3 structures by 0.02 A. Peak 10128 from aliabs.peaks (1.98, 0.89, 17.24 ppm; 3.24 A): 4 out of 23 assignments used, quality = 0.99: HB ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.1-2.1 2.1=100 HB VAL 63 + QG2 ILE 56 OK 47 59 95 83 2.0-5.4 3.0/10429=26...(18) HB3 PRO 98 + QG2 ILE 101 OK 35 71 50 100 2.0-6.9 ~9141=19, ~10182=18...(56) QE MET 113 + QG2 ILE 136 OK 25 34 85 87 2.2-5.3 10341/3.0=48, 9332=36...(16) QE MET 11 - QG2 ILE 101 far 12 83 15 - 3.1-13.0 HB2 GLN 111 - QG2 ILE 56 far 8 84 10 - 4.2-6.6 HG2 PRO 12 - QG2 ILE 101 far 3 63 5 - 3.5-15.4 HB3 MET 11 - QG2 ILE 101 far 0 96 0 - 4.7-17.5 HG2 PRO 12 - QG2 ILE 56 far 0 62 0 - 5.2-14.7 HB2 LYS 61 - QG2 ILE 101 far 0 85 0 - 5.4-10.2 QE MET 11 - QG2 ILE 56 far 0 82 0 - 5.4-12.3 HB2 GLN 111 - QG2 ILE 101 far 0 85 0 - 6.6-10.7 HB VAL 63 - QG2 ILE 101 far 0 60 0 - 7.0-11.9 HB2 GLN 111 - QG2 ILE 136 far 0 52 0 - 7.3-9.0 HB3 MET 11 - QG2 ILE 56 far 0 95 0 - 7.5-15.3 HB2 GLU 142 - QG2 ILE 136 far 0 66 0 - 7.5-9.4 HB3 PRO 98 - QG2 ILE 56 far 0 70 0 - 7.7-10.9 HB2 LYS 34 - QG2 ILE 56 far 0 94 0 - 8.1-15.3 HG3 PRO 52 - QG2 ILE 136 far 0 42 0 - 8.4-14.4 HB2 LYS 61 - QG2 ILE 56 far 0 84 0 - 8.4-11.0 QE MET 113 - QG2 ILE 56 far 0 59 0 - 8.5-11.1 HB ILE 56 - QG2 ILE 101 far 0 96 0 - 9.2-13.3 QE MET 113 - QG2 ILE 101 far 0 60 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 10129 from aliabs.peaks (1.31, 0.89, 13.44 ppm; 2.91 A): 2 out of 3 assignments used, quality = 0.93: QB ALA 104 + QD1 ILE 101 OK 87 89 100 98 1.5-4.2 10198/2.1=39...(35) QB ALA 60 + QD1 ILE 101 OK 46 65 75 94 1.7-5.2 9145/9175=27, 8319=26...(26) HG3 LYS 24 - QD1 ILE 101 far 5 99 5 - 4.1-16.8 Violated in 4 structures by 0.06 A. Peak 10130 from aliabs.peaks (1.60, 0.89, 13.44 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.94: HB2 LEU 97 + QD1 ILE 101 OK 94 100 95 99 3.0-6.9 3.0/10179=57...(48) HB3 LEU 64 - QD1 ILE 101 poor 16 68 45 53 3.9-6.6 9134/9173=15...(14) HG LEU 108 - QD1 ILE 101 far 10 100 10 - 4.1-8.7 HD2 LYS 24 - QD1 ILE 101 far 3 68 5 - 4.5-16.4 HD2 LYS 61 - QD1 ILE 101 far 0 99 0 - 5.6-9.2 HD3 LYS 61 - QD1 ILE 101 far 0 99 0 - 5.7-10.6 HG3 ARG 109 - QD1 ILE 101 far 0 73 0 - 8.2-11.5 HB2 LEU 87 - QD1 ILE 101 far 0 87 0 - 9.9-15.2 Violated in 16 structures by 0.58 A. Peak 10131 from aliabs.peaks (2.27, 0.89, 13.44 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.48: HG3 GLN 62 + QD1 ILE 101 OK 31 97 50 64 4.6-9.8 9828/10177=25, 8344=24...(12) HG2 GLN 62 + QD1 ILE 101 OK 24 97 40 63 4.6-8.7 9828/10177=25...(11) HG3 GLU 90 - QD1 ILE 101 far 0 93 0 - 6.6-14.4 HG2 GLU 90 - QD1 ILE 101 far 0 100 0 - 7.6-14.3 Violated in 17 structures by 1.30 A. Peak 10132 from aliabs.peaks (2.00, 1.23, 27.13 ppm; 4.12 A): 2 out of 9 assignments used, quality = 0.98: QE MET 59 + HG12 ILE 101 OK 85 99 90 95 3.2-6.2 10567=39, 10407/2.1=29...(24) HG3 GLU 122 + HD3 LYS 123 OK 84 89 95 100 1.9-5.7 9468/3.0=56, ~9453=39...(35) QE MET 11 - HG12 ILE 101 far 15 100 15 - 2.8-14.8 HB3 GLU 37 - HD3 LYS 123 far 3 67 5 - 4.8-18.1 HB2 GLU 37 - HD3 LYS 123 far 3 62 5 - 5.6-18.4 HB3 ARG 124 - HD3 LYS 123 far 0 95 0 - 6.6-8.0 HB VAL 63 - HG12 ILE 101 far 0 100 0 - 7.9-14.7 HB2 GLN 111 - HG12 ILE 101 far 0 99 0 - 8.5-11.9 QE MET 113 - HD3 LYS 123 far 0 96 0 - 9.7-15.6 Violated in 4 structures by 0.07 A. Peak 10133 from aliabs.peaks (1.32, 0.89, 17.24 ppm; 2.57 A): 2 out of 9 assignments used, quality = 0.82: QB ALA 104 + QG2 ILE 101 OK 63 76 95 88 1.7-4.1 2.1/9169=23...(24) QB ALA 60 + QG2 ILE 101 OK 51 81 75 84 1.6-5.4 10177/3.1=34, 8319=28...(25) HG12 ILE 83 - QG2 ILE 136 poor 14 68 20 - 3.3-6.5 HG3 LYS 24 - QG2 ILE 56 far 0 95 0 - 4.2-11.1 HG3 LYS 24 - QG2 ILE 101 far 0 96 0 - 5.0-18.6 HG LEU 79 - QG2 ILE 136 far 0 65 0 - 5.7-9.1 QB ALA 60 - QG2 ILE 56 far 0 80 0 - 7.0-8.7 QB ALA 104 - QG2 ILE 56 far 0 75 0 - 7.5-9.1 QB ALA 104 - QG2 ILE 136 far 0 45 0 - 9.1-12.0 Violated in 10 structures by 0.28 A. Peak 10135 from aliabs.peaks (0.53, 0.89, 17.24 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.78: QD1 ILE 58 + QG2 ILE 56 OK 78 98 100 80 1.7-4.2 8284/10429=32...(13) QD1 LEU 42 - QG2 ILE 56 far 0 93 0 - 5.7-11.0 QD1 ILE 58 - QG2 ILE 101 far 0 99 0 - 5.9-9.2 QD1 LEU 42 - QG2 ILE 136 far 0 59 0 - 7.2-11.5 Violated in 5 structures by 0.08 A. Peak 10136 from aliabs.peaks (2.34, 1.49, 27.13 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 98 + HG13 ILE 101 OK 100 100 100 100 1.4-4.9 9141=100, 3.0/9171=74...(42) HG3 MET 11 - HG13 ILE 101 poor 16 63 25 - 5.4-20.2 Violated in 0 structures by 0.00 A. Peak 10137 from aliabs.peaks (3.42, 1.49, 27.13 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + HG13 ILE 101 OK 99 99 100 100 2.0-5.9 9175/2.1=92, 1.8/9171=82...(39) Violated in 2 structures by 0.08 A. Peak 10138 from aliabs.peaks (3.42, 1.23, 27.29 ppm; 6.15 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 98 + HG12 ILE 101 OK 97 97 100 100 2.9-6.2 9138/1.8=99, 9175/2.1=98...(40) HB3 PHE 45 - HD3 LYS 123 poor 12 60 20 - 5.7-12.9 Violated in 1 structures by 0.00 A. Peak 10139 from aliabs.peaks (4.55, 1.49, 27.13 ppm; 5.36 A): 3 out of 4 assignments used, quality = 1.00: HA PRO 98 + HG13 ILE 101 OK 100 100 100 100 3.5-5.4 2.3/9141=85, 3.6/9171=69...(21) HA LEU 97 + HG13 ILE 101 OK 85 95 90 100 2.2-7.5 3.8/9171=67...(20) HA MET 59 + HG13 ILE 101 OK 81 87 95 99 2.6-7.1 9172/2.1=41...(25) HA ASP 13 - HG13 ILE 101 far 0 78 0 - 8.0-14.1 Violated in 0 structures by 0.00 A. Peak 10140 from aliabs.peaks (4.56, 0.89, 17.24 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.99: HA MET 59 + QG2 ILE 101 OK 97 100 100 97 1.8-5.4 9172/3.1=27, 1595/2.1=22...(36) HA PRO 98 + QG2 ILE 101 OK 44 89 50 99 2.6-7.0 3.8/10535=28...(34) HA LEU 97 + QG2 ILE 101 OK 28 100 30 94 2.7-7.8 ~10178=23, ~10130=23...(33) HA HIS 10 - QG2 ILE 101 far 8 83 10 - 2.0-21.6 HA MET 59 - QG2 ILE 56 far 0 100 0 - 5.7-7.9 HA LEU 97 - QG2 ILE 56 far 0 100 0 - 5.8-9.2 HA GLU 28 - QG2 ILE 56 far 0 90 0 - 6.2-9.9 HA ASN 130 - QG2 ILE 136 far 0 67 0 - 8.3-9.0 HA PRO 98 - QG2 ILE 56 far 0 88 0 - 8.9-11.1 HA HIS 10 - QG2 ILE 56 far 0 82 0 - 9.0-19.0 Violated in 5 structures by 0.08 A. Peak 10143 from aliabs.peaks (3.23, 0.89, 17.24 ppm; 5.05 A): 2 out of 12 assignments used, quality = 0.78: HD2 ARG 140 + QG2 ILE 136 OK 54 54 100 100 1.8-3.5 2.9/11575=86...(38) HD3 ARG 140 + QG2 ILE 136 OK 54 54 100 100 2.0-3.5 2.9/11575=86...(50) HB3 TYR 117 - QG2 ILE 136 poor 16 52 30 - 5.2-9.1 HB2 TYR 112 - QG2 ILE 136 poor 10 52 20 - 5.6-9.1 HB2 TYR 112 - QG2 ILE 56 far 8 84 10 - 5.7-9.5 HD2 ARG 89 - QG2 ILE 101 far 5 93 5 - 6.4-11.3 HD3 ARG 141 - QG2 ILE 136 far 4 36 10 - 6.4-9.6 HD3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.7-11.7 HG3 MET 46 - QG2 ILE 136 far 0 50 0 - 8.0-13.5 HG3 MET 46 - QG2 ILE 56 far 0 82 0 - 8.1-11.4 HB2 TYR 112 - QG2 ILE 101 far 0 85 0 - 9.1-14.2 HD3 ARG 140 - QG2 ILE 101 far 0 87 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 10145 from aliabs.peaks (3.13, 3.96, 62.40 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.95: HB3 PHE 106 + HB3 SER 103 OK 95 100 95 100 3.1-5.7 10147/1.8=71...(15) HD3 ARG 145 - HB3 SER 103 far 14 97 15 - 4.7-24.0 HD2 ARG 145 - HB3 SER 103 far 10 96 10 - 3.2-23.3 HA ALA 105 - HB3 SER 103 far 0 76 0 - 5.8-8.6 HD2 ARG 109 - HB3 SER 103 far 0 92 0 - 6.4-12.4 HB3 ASN 96 - HB3 SER 103 far 0 97 0 - 8.4-17.9 Violated in 13 structures by 0.61 A. Peak 10146 from aliabs.peaks (2.95, 3.96, 62.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 106 + HB3 SER 103 OK 99 99 100 100 1.8-4.2 1.8/10145=83...(15) Violated in 0 structures by 0.00 A. Peak 10147 from aliabs.peaks (3.13, 4.01, 62.40 ppm; 4.35 A): 1 out of 18 assignments used, quality = 1.00: HB3 PHE 106 + HB2 SER 103 OK 100 100 100 100 3.5-4.3 10145/1.8=82...(14) HD3 ARG 145 - HB2 SER 103 far 15 99 15 - 5.6-22.8 HD2 ARG 145 - HB2 SER 103 far 15 98 15 - 4.1-22.1 HB3 ASN 96 - HA VAL 63 far 10 64 15 - 5.6-12.1 HA ALA 105 - HB2 SER 103 far 8 83 10 - 5.6-7.9 HD2 ARG 145 - HB3 SER 138 far 0 47 0 - 6.0-18.4 HD2 ARG 145 - HB2 SER 138 far 0 45 0 - 6.5-19.0 HD2 ARG 109 - HB3 SER 138 far 0 45 0 - 6.7-10.0 HD3 ARG 145 - HB2 SER 138 far 0 45 0 - 6.8-19.5 HD3 ARG 145 - HB3 SER 138 far 0 48 0 - 6.9-19.1 HD2 ARG 109 - HB2 SER 103 far 0 96 0 - 7.4-11.4 HB3 ASN 96 - HB2 SER 103 far 0 99 0 - 7.4-17.7 HD2 ARG 109 - HB2 SER 138 far 0 42 0 - 7.7-11.3 HA VAL 80 - HB3 SER 138 far 0 48 0 - 7.9-10.5 HA VAL 80 - HB2 SER 138 far 0 46 0 - 8.7-12.0 HB3 PHE 106 - HB2 SER 138 far 0 48 0 - 9.4-14.6 HB3 PHE 106 - HB3 SER 138 far 0 50 0 - 9.7-13.2 HD2 ARG 145 - HA VAL 63 far 0 64 0 - 9.8-29.0 Violated in 0 structures by 0.00 A. Peak 10148 from aliabs.peaks (2.95, 4.01, 62.40 ppm; 4.33 A): 1 out of 13 assignments used, quality = 1.00: HB2 PHE 106 + HB2 SER 103 OK 100 100 100 100 1.8-3.0 1.8/10147=77...(17) HB2 HIS 14 - HA VAL 63 far 0 46 0 - 5.9-12.4 HB3 TYR 27 - HA VAL 63 far 0 54 0 - 6.4-11.9 HE3 LYS 93 - HB3 SER 100 far 0 69 0 - 6.6-17.9 HE2 LYS 93 - HB3 SER 100 far 0 76 0 - 6.8-18.2 HB3 HIS 14 - HA VAL 63 far 0 32 0 - 6.9-12.1 HE3 LYS 93 - HA VAL 63 far 0 61 0 - 7.7-17.7 HB2 HIS 14 - HB3 SER 100 far 0 53 0 - 8.3-23.4 HB3 HIS 14 - HB3 SER 100 far 0 37 0 - 8.6-21.7 HB2 HIS 14 - HB2 SER 103 far 0 78 0 - 9.2-22.2 HE2 LYS 93 - HA VAL 63 far 0 68 0 - 9.2-17.3 HE3 LYS 85 - HB3 SER 138 far 0 48 0 - 9.4-16.5 HE3 LYS 85 - HB2 SER 138 far 0 45 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 10149 from aliabs.peaks (2.96, 4.47, 57.87 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.97: HB2 PHE 106 + HA SER 103 OK 97 97 100 100 2.1-5.0 10148/3.0=73...(20) HE3 LYS 48 - HA ASP 41 far 3 69 5 - 6.3-9.4 HE2 LYS 48 - HA ASP 41 far 0 75 0 - 7.2-9.5 HB2 TYR 119 - HA ASP 41 far 0 50 0 - 7.4-11.0 HB3 TYR 27 - HA ASP 41 far 0 79 0 - 8.5-17.1 HB2 TYR 115 - HA ASP 41 far 0 75 0 - 8.7-11.3 HE3 LYS 93 - HA SER 103 far 0 78 0 - 9.7-19.1 Violated in 1 structures by 0.00 A. Peak 10150 from aliabs.peaks (3.15, 4.47, 57.87 ppm; 5.87 A): 1 out of 1 assignment used, quality = 0.65: HB3 PHE 106 + HA SER 103 OK 65 65 100 100 3.6-6.7 1.8/10149=97, ~10148=73...(20) Violated in 3 structures by 0.07 A. Peak 10151 from aliabs.peaks (4.23, 4.47, 57.87 ppm; 4.61 A): 2 out of 7 assignments used, quality = 0.99: HA THR 102 + HA SER 103 OK 96 97 100 100 4.4-4.8 10186=94, 3371/10187=67...(10) HB THR 102 + HA SER 103 OK 77 99 80 98 3.8-6.6 2.1/10187=78...(8) HA PHE 45 - HA ASP 41 far 12 78 15 - 5.8-7.8 HA ILE 101 - HA SER 103 far 9 95 10 - 5.8-7.7 HA PHE 43 - HA ASP 41 far 0 44 0 - 6.5-7.2 HB THR 92 - HA SER 103 far 0 71 0 - 7.8-10.8 HA GLU 142 - HA SER 103 far 0 76 0 - 9.2-21.2 Violated in 1 structures by 0.00 A. Peak 10152 from aliabs.peaks (4.21, 3.96, 62.40 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.74: HA THR 102 + HB3 SER 103 OK 60 100 65 92 3.9-6.2 10186/3394=71...(9) HB THR 102 + HB3 SER 103 OK 36 85 50 84 3.8-7.2 ~10187=37, ~10186=31...(8) HA ILE 101 - HB3 SER 103 far 0 100 0 - 6.0-8.5 HA ARG 141 - HB3 SER 103 far 0 73 0 - 9.8-21.0 Violated in 15 structures by 0.64 A. Peak 10153 from aliabs.peaks (1.99, 4.01, 62.40 ppm; 4.68 A): 3 out of 19 assignments used, quality = 0.88: HB ILE 56 + HA VAL 63 OK 63 68 95 98 3.8-6.4 2.1/10429=52, ~8356=35...(18) HB VAL 63 + HA VAL 63 OK 55 55 100 100 2.2-3.0 3.0=100 QE MET 59 + HB2 SER 103 OK 26 83 75 41 3.2-9.8 10563=14, 10197/3403=13...(9) QE MET 11 - HB3 SER 100 poor 15 74 20 - 4.2-18.0 QE MET 59 - HA VAL 63 poor 15 49 30 - 4.3-7.7 HB2 GLU 142 - HB2 SER 138 poor 6 47 45 29 4.8-9.4 10378/10355=22, ~10360=9 HB2 GLU 142 - HB3 SER 138 far 5 49 10 - 5.3-10.3 HB3 MET 11 - HB3 SER 100 far 5 47 10 - 5.3-24.2 QE MET 113 - HB3 SER 138 far 4 41 10 - 5.5-10.6 QE MET 113 - HB2 SER 138 far 0 38 0 - 6.6-11.8 QE MET 59 - HB3 SER 100 far 0 56 0 - 6.6-10.9 QE MET 11 - HA VAL 63 far 0 65 0 - 7.0-11.0 HB2 GLN 111 - HA VAL 63 far 0 66 0 - 7.4-10.1 QE MET 11 - HB2 SER 103 far 0 99 0 - 7.6-18.6 HB2 GLN 111 - HB2 SER 103 far 0 99 0 - 7.6-13.4 HB3 MET 11 - HA VAL 63 far 0 41 0 - 8.0-14.9 HB3 MET 11 - HB2 SER 103 far 0 71 0 - 8.1-24.4 HB2 GLU 142 - HB2 SER 103 far 0 100 0 - 8.1-16.6 HB3 GLU 90 - HB3 SER 100 far 0 63 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 10154 from aliabs.peaks (1.90, 4.01, 62.40 ppm; 6.28 A): 6 out of 31 assignments used, quality = 1.00: HB ILE 101 + HB2 SER 103 OK 78 99 90 87 5.1-8.2 10544/4.6=53...(11) HB ILE 101 + HB3 SER 100 OK 74 74 100 100 5.3-7.5 7188/7186=95...(15) HB2 GLN 62 + HA VAL 63 OK 68 68 100 100 5.1-6.2 8342/3.2=96, ~8366=66...(15) HB2 MET 59 + HA VAL 63 OK 50 57 100 89 3.0-6.6 3.9/8298=73...(11) HB3 ARG 141 + HB3 SER 138 OK 47 47 100 100 5.2-6.5 9717/3.0=99, ~10469=85...(20) HB3 ARG 141 + HB2 SER 138 OK 45 45 100 100 5.1-5.7 9717/3.0=99, ~10469=85...(19) HB2 MET 59 - HB2 SER 103 far 14 92 15 - 7.3-13.4 HG3 PRO 12 - HA VAL 63 poor 14 39 35 - 4.6-14.5 HB2 LYS 86 - HB2 SER 103 far 11 71 15 - 5.8-12.6 HB2 ARG 144 - HB2 SER 103 far 11 71 15 - 6.9-21.2 HB3 GLN 111 - HA VAL 63 far 10 68 15 - 6.9-9.1 HB2 MET 59 - HB3 SER 100 far 10 65 15 - 6.6-11.2 HB2 ARG 144 - HB3 SER 138 poor 9 29 30 - 4.1-15.0 HB2 ARG 144 - HB2 SER 138 poor 8 28 30 - 2.5-15.0 HB3 ARG 89 - HB2 SER 103 far 5 100 5 - 7.6-13.9 HB3 ARG 140 - HB3 SER 138 far 5 49 10 - 6.8-8.7 HB3 ARG 140 - HB2 SER 138 far 5 47 10 - 7.2-9.0 HB2 GLN 62 - HB3 SER 100 far 4 76 5 - 7.6-15.2 HB3 ARG 89 - HB3 SER 100 far 4 76 5 - 7.8-13.3 HB3 LYS 93 - HB3 SER 100 far 4 74 5 - 7.4-14.7 HB ILE 101 - HA VAL 63 far 3 65 5 - 7.8-13.1 HB3 LYS 24 - HA VAL 63 lone 2 68 40 9 5.3-13.3 1757/10125=3...(3) HG3 PRO 12 - HB3 SER 100 far 2 45 5 - 3.3-22.6 HG3 PRO 12 - HB2 SER 103 far 0 68 0 - 8.5-22.8 HB3 ARG 140 - HB2 SER 103 far 0 100 0 - 8.5-19.5 HB2 LYS 86 - HB3 SER 138 far 0 29 0 - 8.7-13.5 HB3 LEU 69 - HA VAL 63 far 0 64 0 - 9.0-11.8 HB3 GLN 111 - HB2 SER 103 far 0 100 0 - 9.1-12.6 HB2 LYS 86 - HB2 SER 138 far 0 28 0 - 9.1-14.0 HB2 LYS 36 - HA VAL 63 far 0 46 0 - 9.4-17.5 HB3 LYS 24 - HB3 SER 100 far 0 76 0 - 9.7-24.9 Violated in 0 structures by 0.00 A. Peak 10155 from aliabs.peaks (2.00, 3.85, 54.97 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.95: QE MET 59 + HA ALA 104 OK 95 100 95 100 1.6-5.8 10402=98, 9200/2.1=86...(20) QE MET 11 - HA ALA 104 far 5 97 5 - 3.9-15.6 HB3 LYS 34 - HA MET 68 far 0 38 0 - 6.2-14.2 HB3 GLU 75 - HA MET 68 far 0 37 0 - 6.7-9.9 HB2 GLN 111 - HA ALA 104 far 0 97 0 - 6.7-9.6 HB3 ARG 124 - HA MET 68 far 0 60 0 - 7.4-11.2 QE MET 59 - HA MET 68 far 0 67 0 - 7.6-13.8 HB2 GLU 90 - HA MET 68 far 0 60 0 - 9.1-13.5 QE MET 113 - HA MET 68 far 0 67 0 - 9.2-15.4 HB3 GLU 90 - HA MET 68 far 0 67 0 - 9.4-12.9 HB VAL 63 - HA ALA 104 far 0 100 0 - 9.6-14.3 QE MET 113 - HA ALA 104 far 0 100 0 - 9.6-13.3 Violated in 4 structures by 0.13 A. Peak 10156 from aliabs.peaks (1.48, 1.29, 18.45 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.97: HG13 ILE 101 + QB ALA 104 OK 97 99 100 99 1.8-5.0 3.0/9199=47...(24) HG3 LYS 86 - QB ALA 104 far 0 81 0 - 7.2-10.8 Violated in 11 structures by 0.30 A. Peak 10157 from aliabs.peaks (0.88, 3.85, 54.97 ppm; 3.89 A): 4 out of 10 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 99 99 100 100 1.8-5.1 10181/2.1=69, 9169=63...(32) QD1 ILE 101 + HA ALA 104 OK 97 97 100 100 1.6-4.5 10129/2.1=57, ~10198=47...(31) QD1 LEU 97 + HA ALA 104 OK 60 97 65 96 2.6-7.9 9129/10197=41...(23) QD1 LEU 64 + HA ALA 104 OK 36 90 85 47 3.9-8.5 10407/10402=18...(9) QD1 LEU 64 - HA MET 68 far 0 55 0 - 6.4-8.4 QD1 LEU 97 - HA MET 68 far 0 61 0 - 6.7-11.6 QG2 ILE 56 - HA ALA 104 far 0 99 0 - 7.8-10.2 QG2 ILE 56 - HA MET 68 far 0 65 0 - 7.9-12.0 QG2 ILE 83 - HA ALA 104 far 0 85 0 - 9.8-12.2 QG2 ILE 136 - HA ALA 104 far 0 97 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 10158 from aliabs.peaks (0.75, 3.85, 54.97 ppm; 5.19 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 108 + HA ALA 104 OK 100 100 100 100 2.8-6.0 ~10231=80, ~10172=62...(18) QD1 LEU 108 + HA ALA 104 OK 97 97 100 100 2.6-5.2 10231/2.1=96...(17) QD1 LEU 72 + HA MET 68 OK 56 56 100 100 2.1-5.4 9912/3.7=70, 9910/4.6=52...(36) QG2 VAL 73 + HA MET 68 OK 34 52 75 87 5.2-7.3 8573/4.9=46...(13) QD2 LEU 108 - HA MET 68 far 7 66 10 - 5.9-10.8 QD1 LEU 108 - HA MET 68 far 0 62 0 - 8.3-10.8 QG2 VAL 73 - HA ALA 104 far 0 87 0 - 8.4-10.2 QD1 LEU 72 - HA ALA 104 far 0 92 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 10159 from aliabs.peaks (7.21, 1.13, 17.85 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 10160 from aliabs.peaks (3.31, 3.10, 54.99 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 88 + HA ALA 105 OK 100 100 100 100 1.6-2.9 9211/2.1=99, ~8927=69...(19) HD3 ARG 109 - HA ALA 105 poor 16 96 25 66 5.3-9.3 5.7/10205=30...(12) Violated in 0 structures by 0.00 A. Peak 10161 from aliabs.peaks (4.02, 2.95, 38.76 ppm; 4.74 A): 2 out of 12 assignments used, quality = 1.00: HB THR 107 + HB2 PHE 106 OK 98 100 100 98 4.1-5.5 3454/7252=74...(7) HB2 SER 103 + HB2 PHE 106 OK 97 97 100 100 1.8-3.0 10169=100, 1.8/10146=86...(16) HA LYS 24 - HB3 PHE 67 poor 16 39 40 - 4.6-11.0 HA LYS 24 - HB3 TYR 27 poor 10 33 30 - 2.6-10.2 HD2 PRO 33 - HB3 PHE 67 far 2 37 5 - 4.9-12.7 HD2 PRO 33 - HB3 TYR 27 far 2 31 5 - 3.5-13.7 HA VAL 63 - HB3 TYR 27 far 0 67 0 - 6.4-11.9 HA GLU 37 - HB3 TYR 27 far 0 66 0 - 6.4-12.6 HA LEU 69 - HB3 PHE 67 far 0 65 0 - 7.3-8.7 HA GLU 37 - HB3 PHE 67 far 0 77 0 - 7.7-12.1 HA LEU 69 - HB3 TYR 27 far 0 56 0 - 9.0-14.8 HA LYS 123 - HB3 PHE 67 far 0 75 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 10162 from aliabs.peaks (4.02, 3.12, 38.76 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 103 + HB3 PHE 106 OK 99 99 100 100 3.5-4.3 10147=98, 1.8/10145=88...(14) HB THR 107 + HB3 PHE 106 OK 76 99 80 97 5.5-6.3 3454/3445=64...(8) HB2 SER 138 - HB3 PHE 106 far 0 76 0 - 9.4-14.6 HB3 SER 138 - HB3 PHE 106 far 0 78 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 10164 from aliabs.peaks (1.15, 4.03, 68.28 ppm; 5.21 A): 3 out of 3 assignments used, quality = 1.00: QB ALA 105 + HB THR 107 OK 95 96 100 100 5.6-6.6 9222/9203=81...(14) QG2 THR 92 + HB THR 107 OK 94 95 100 100 4.5-6.4 10085=84, 9197/9203=80...(14) HG LEU 64 + HB THR 107 OK 30 100 30 99 6.3-9.0 ~10916=40, ~9247=40...(25) Violated in 3 structures by 0.04 A. Peak 10165 from aliabs.peaks (2.13, 1.22, 21.95 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 111 + QG2 THR 107 OK 99 100 100 100 1.7-3.8 1.8/9254=81, 3.0/9251=39...(21) HB VAL 53 - QG2 THR 107 far 0 100 0 - 8.2-11.9 HB VAL 73 - QG2 THR 107 far 0 96 0 - 8.6-12.8 HG LEU 29 - QG2 THR 107 far 0 73 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 10166 from aliabs.peaks (3.10, 0.76, 26.39 ppm; 3.89 A): 2 out of 12 assignments used, quality = 1.00: HA ALA 105 + QD1 LEU 108 OK 99 100 100 100 1.7-3.2 9219=48, 9198/10231=47...(25) HB3 TRP 88 + QD1 LEU 108 OK 63 65 100 96 1.6-4.2 4.2/9914=44...(21) HB3 ASN 96 - QD1 LEU 108 far 13 89 15 - 1.6-11.0 HD3 ARG 145 - QD1 LEU 108 far 4 89 5 - 5.1-21.2 HB3 ASP 30 - QD1 LEU 72 far 3 57 5 - 4.4-13.3 HD2 ARG 145 - QD1 LEU 108 far 0 90 0 - 5.4-20.3 HD2 ARG 109 - QD1 LEU 108 far 0 95 0 - 5.7-8.1 HB3 PHE 106 - QD1 LEU 108 far 0 76 0 - 5.9-7.6 HB3 TRP 88 - QD1 LEU 72 far 0 62 0 - 6.9-10.3 HB3 ASN 96 - QD1 LEU 72 far 0 85 0 - 7.0-10.7 HA2 GLY 78 - QD1 LEU 72 far 0 77 0 - 7.8-10.5 HA ALA 105 - QD1 LEU 72 far 0 98 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 10167 from aliabs.peaks (3.66, 0.76, 26.39 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 108 OK 97 100 100 97 1.7-4.8 3.0/9259=40, 9018=37...(26) HA2 GLY 94 + QD1 LEU 72 OK 89 92 100 96 2.9-4.8 1.8/9258=46, 3.0/8545=34...(17) HA THR 92 - QD1 LEU 72 far 5 98 5 - 3.8-7.6 HA ILE 83 - QD1 LEU 108 far 0 97 0 - 5.3-8.1 HA2 GLY 94 - QD1 LEU 108 far 0 96 0 - 6.0-10.4 HD3 PRO 12 - QD1 LEU 108 far 0 73 0 - 7.5-17.9 Violated in 4 structures by 0.01 A. Peak 10168 from aliabs.peaks (4.19, 0.77, 26.47 ppm; 4.64 A): 3 out of 9 assignments used, quality = 0.99: HA TRP 88 + QD1 LEU 108 OK 98 98 100 100 2.3-5.2 9266/2.1=59...(29) HA LEU 64 + QD1 LEU 108 OK 32 94 45 75 4.6-7.2 9878=25, 9266/2.1=17...(14) HA TRP 88 + QD1 LEU 72 OK 20 100 25 80 5.6-8.0 8930/8541=47...(13) HA PHE 67 - QD1 LEU 72 far 0 93 0 - 6.1-9.2 HA ILE 101 - QD1 LEU 108 far 0 70 0 - 6.9-9.6 HA THR 102 - QD1 LEU 108 far 0 65 0 - 7.1-10.1 HA LEU 64 - QD1 LEU 72 far 0 97 0 - 7.6-10.8 HA GLU 120 - QD1 LEU 72 far 0 71 0 - 8.2-11.9 HA PHE 67 - QD1 LEU 108 far 0 90 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 10169 from aliabs.peaks (1.99, 0.76, 26.39 ppm; 3.72 A): 3 out of 17 assignments used, quality = 0.99: QE MET 59 + QD1 LEU 108 OK 89 90 100 99 1.6-4.7 9200/10231=58...(26) HB3 GLU 75 + QD1 LEU 72 OK 85 90 95 100 3.7-5.4 8637=76, 1.8/8630=64...(28) HB2 GLN 111 + QD1 LEU 108 OK 28 100 50 55 4.7-6.9 3473/3.8=22...(7) HB3 GLU 90 - QD1 LEU 72 poor 15 92 35 47 3.2-6.7 ~8957=20, 8982/8541=15...(6) HB2 GLU 90 - QD1 LEU 72 poor 12 67 40 46 3.2-7.3 ~8957=20, 8982/8541=18...(5) QE MET 11 - QD1 LEU 108 far 5 100 5 - 4.8-14.3 QE MET 113 - QD1 LEU 108 far 5 96 5 - 4.3-9.9 HB2 GLU 90 - QD1 LEU 108 far 0 71 0 - 5.7-8.9 QE MET 59 - QD1 LEU 72 far 0 87 0 - 6.3-11.4 HB3 GLU 90 - QD1 LEU 108 far 0 96 0 - 6.6-9.8 HB3 ARG 124 - QD1 LEU 72 far 0 98 0 - 7.3-11.7 HB VAL 63 - QD1 LEU 108 far 0 96 0 - 8.3-12.0 QE MET 113 - QD1 LEU 72 far 0 92 0 - 8.3-13.3 HB3 MET 11 - QD1 LEU 108 far 0 60 0 - 8.5-18.1 HB ILE 56 - QD1 LEU 108 far 0 100 0 - 9.1-11.9 HB2 GLN 111 - QD1 LEU 72 far 0 98 0 - 9.8-14.4 HB3 GLU 75 - QD1 LEU 108 far 0 93 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10170 from aliabs.peaks (1.98, 0.76, 23.80 ppm; 3.47 A): 1 out of 19 assignments used, quality = 0.37: QE MET 59 + QD2 LEU 108 OK 37 60 75 83 2.9-5.7 9200/9196=23...(20) QE MET 113 - QG2 VAL 73 poor 17 50 35 - 3.6-8.3 HB2 GLN 111 - QD2 LEU 108 poor 13 92 30 48 3.7-7.0 3473/4.0=17, 3.9/3501=11...(8) QE MET 113 - QD2 LEU 108 far 4 71 5 - 4.5-9.7 QE MET 11 - QD2 LEU 108 far 0 90 0 - 5.5-14.5 HB3 ARG 124 - QG2 VAL 73 far 0 70 0 - 6.0-9.7 HB3 GLU 75 - QG2 VAL 73 far 0 80 0 - 6.3-7.8 QE MET 59 - QG2 VAL 73 far 0 42 0 - 6.4-9.3 HB2 GLN 111 - QG2 VAL 73 far 0 69 0 - 6.5-9.9 HB3 GLU 90 - QG2 VAL 73 far 0 50 0 - 6.6-9.3 HB3 GLU 90 - QD2 LEU 108 far 0 71 0 - 6.8-10.1 HB3 PRO 98 - QD2 LEU 108 far 0 60 0 - 7.8-11.0 HB2 LYS 34 - QG2 VAL 73 far 0 65 0 - 8.7-18.3 HB3 GLU 75 - QD2 LEU 108 far 0 100 0 - 8.9-13.1 HB ILE 56 - QD2 LEU 108 far 0 99 0 - 9.1-11.7 HB3 MET 11 - QD2 LEU 108 far 0 90 0 - 9.1-19.2 QE MET 11 - QG2 VAL 73 far 0 67 0 - 9.3-17.2 HB VAL 63 - QD2 LEU 108 far 0 71 0 - 9.7-12.7 HB2 GLU 142 - QD2 LEU 108 far 0 100 0 - 10.0-16.5 Violated in 16 structures by 0.88 A. Peak 10171 from aliabs.peaks (0.58, 0.76, 26.39 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.94: QG1 VAL 71 + QD1 LEU 72 OK 94 94 100 100 1.8-4.8 6743/2149=53, 8515=52...(39) QD1 LEU 66 - QD1 LEU 108 far 0 87 0 - 5.4-7.9 QD1 LEU 132 - QD1 LEU 108 far 0 87 0 - 6.2-9.1 QG2 ILE 58 - QD1 LEU 108 far 0 92 0 - 7.1-10.2 QD1 LEU 66 - QD1 LEU 72 far 0 83 0 - 7.5-9.4 QG1 VAL 71 - QD1 LEU 108 far 0 97 0 - 8.5-10.6 QD1 LEU 132 - QD1 LEU 72 far 0 83 0 - 9.9-11.8 Violated in 6 structures by 0.21 A. Peak 10172 from aliabs.peaks (1.29, 0.76, 26.39 ppm; 3.24 A): 2 out of 14 assignments used, quality = 0.99: QB ALA 104 + QD1 LEU 108 OK 98 99 100 99 1.9-4.3 9196=55, 9196/2.1=33...(25) HB3 LEU 97 + QD1 LEU 108 OK 27 71 60 63 1.9-7.4 1.8/3513=18...(21) HG3 LYS 24 - QD1 LEU 72 lone 3 85 25 12 1.9-14.9 11372/9944=6...(3) QG2 THR 102 - QD1 LEU 108 far 0 83 0 - 5.5-9.2 HG LEU 87 - QD1 LEU 72 far 0 72 0 - 5.7-10.0 QG2 THR 99 - QD1 LEU 108 far 0 81 0 - 5.7-9.1 HG3 LYS 24 - QD1 LEU 108 far 0 89 0 - 6.2-17.5 HG LEU 87 - QD1 LEU 108 far 0 76 0 - 6.7-9.9 QG2 THR 99 - QD1 LEU 72 far 0 77 0 - 6.9-11.2 HB3 LEU 97 - QD1 LEU 72 far 0 67 0 - 7.1-10.6 QB ALA 104 - QD1 LEU 72 far 0 97 0 - 7.7-10.6 HG LEU 79 - QD1 LEU 108 far 0 83 0 - 8.3-11.5 HG LEU 79 - QD1 LEU 72 far 0 79 0 - 9.5-11.9 HB2 LEU 132 - QD1 LEU 108 far 0 73 0 - 9.6-13.2 Violated in 1 structures by 0.02 A. Peak 10173 from aliabs.peaks (1.41, 0.76, 26.39 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.51: HG12 ILE 91 + QD1 LEU 108 OK 30 68 45 97 3.3-6.4 10100/9028=28...(35) HG3 LYS 93 + QD1 LEU 72 OK 30 98 55 55 1.7-9.3 3066/8545=34...(8) HB2 ARG 109 - QD1 LEU 108 poor 18 73 25 - 2.8-7.0 HG12 ILE 91 - QD1 LEU 72 poor 16 65 25 - 4.0-6.6 HG3 LYS 93 - QD1 LEU 108 far 5 100 5 - 5.4-10.3 HB VAL 82 - QD1 LEU 108 far 4 78 5 - 5.2-8.1 HB VAL 82 - QD1 LEU 72 far 0 75 0 - 7.1-9.4 HD2 LYS 114 - QD1 LEU 108 far 0 97 0 - 7.2-12.3 HB2 ARG 35 - QD1 LEU 72 far 0 96 0 - 7.7-14.2 HG LEU 116 - QD1 LEU 108 far 0 97 0 - 8.2-10.4 HG2 LYS 86 - QD1 LEU 108 far 0 76 0 - 8.4-10.3 HG LEU 116 - QD1 LEU 72 far 0 94 0 - 9.3-12.4 Violated in 14 structures by 0.70 A. Peak 10174 from aliabs.peaks (0.61, 0.76, 23.80 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.41: QD2 LEU 79 + QG2 VAL 73 OK 41 46 100 90 3.3-4.9 8587/2.1=21...(27) QD1 LEU 66 - QD2 LEU 108 far 5 99 5 - 4.7-7.5 QD1 LEU 132 - QG2 VAL 73 far 4 77 5 - 4.8-6.4 QG1 VAL 71 - QG2 VAL 73 far 0 67 0 - 4.9-6.5 QD1 LEU 66 - QG2 VAL 73 far 0 77 0 - 5.7-7.4 QD1 LEU 132 - QD2 LEU 108 far 0 99 0 - 5.8-8.3 QD2 LEU 79 - QD2 LEU 108 far 0 65 0 - 5.8-8.6 QG1 VAL 71 - QD2 LEU 108 far 0 90 0 - 6.9-10.6 Violated in 19 structures by 0.77 A. Peak 10175 from aliabs.peaks (1.04, 0.76, 23.80 ppm; 3.01 A): 4 out of 15 assignments used, quality = 0.91: HG13 ILE 91 + QG2 VAL 73 OK 55 58 95 99 1.5-4.8 2.1/8593=50, ~8586=25...(31) QD2 LEU 69 + QD2 LEU 108 OK 51 76 75 89 1.7-5.7 2.1/3504=26, 8477=21...(31) QD2 LEU 69 + QG2 VAL 73 OK 45 54 90 93 2.3-5.1 2.1/8595=27, 2.1/8597=24...(27) HG13 ILE 91 + QD2 LEU 108 OK 24 81 35 86 3.0-6.8 8997/10226=14, ~10173=13...(31) QG2 THR 110 - QD2 LEU 108 far 0 100 0 - 5.6-7.9 HB2 LEU 116 - QG2 VAL 73 far 0 73 0 - 5.8-9.0 QD2 LEU 116 - QG2 VAL 73 far 0 76 0 - 5.9-9.0 QD2 LEU 116 - QD2 LEU 108 far 0 98 0 - 6.2-10.0 HG3 LYS 114 - QD2 LEU 108 far 0 97 0 - 7.8-11.9 HB2 LEU 116 - QD2 LEU 108 far 0 96 0 - 7.8-10.9 QG2 THR 110 - QG2 VAL 73 far 0 80 0 - 7.9-9.3 QG2 VAL 53 - QD2 LEU 108 far 0 92 0 - 8.5-11.8 HG2 ARG 35 - QG2 VAL 73 far 0 72 0 - 8.6-16.0 HG3 LYS 114 - QG2 VAL 73 far 0 74 0 - 9.4-12.3 QG2 VAL 53 - QG2 VAL 73 far 0 69 0 - 9.7-11.2 Violated in 2 structures by 0.02 A. Peak 10176 from aliabs.peaks (1.01, 3.61, 60.23 ppm; 5.44 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 69 + HA ARG 109 OK 96 99 100 97 3.7-6.7 9927/9267=63...(12) HG12 ILE 136 + HA ARG 109 OK 88 96 100 92 4.4-6.5 10747/5.2=41...(16) QD1 LEU 116 + HA ARG 109 OK 55 99 65 86 6.1-8.9 10695/3528=37...(10) QD2 LEU 116 - HA ARG 109 far 0 83 0 - 8.0-10.5 QG2 VAL 53 - HA ARG 109 far 0 93 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 10177 from aliabs.peaks (3.73, 1.04, 21.00 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.81: HA THR 107 + QG2 THR 110 OK 81 89 100 92 3.3-5.0 3593/2.1=51, 9241=50...(7) HA LEU 108 - QG2 THR 110 far 0 99 0 - 5.2-6.3 HA ILE 136 - QG2 THR 110 far 0 81 0 - 5.9-8.5 HA LEU 108 - QG2 VAL 53 far 0 71 0 - 8.4-10.7 HA2 GLY 15 - QG2 VAL 53 far 0 64 0 - 8.5-16.2 HA2 GLY 15 - QG2 THR 110 far 0 95 0 - 9.2-16.6 HA3 GLY 15 - QG2 VAL 53 far 0 50 0 - 9.3-16.8 HA THR 107 - QG2 VAL 53 far 0 59 0 - 9.4-13.0 Violated in 16 structures by 0.41 A. Peak 10178 from aliabs.peaks (7.33, 4.66, 57.53 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 115 + HA GLN 111 OK 87 89 100 98 2.7-5.3 2.2/10179=60...(15) QD PHE 43 - HA GLN 111 far 0 85 0 - 7.1-10.9 Violated in 3 structures by 0.08 A. Peak 10179 from aliabs.peaks (7.18, 4.66, 57.53 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HA GLN 111 OK 100 100 100 100 1.8-5.1 2.2/10178=86, 9343=57...(19) QD TYR 27 - HA GLN 111 far 0 99 0 - 9.8-17.8 Violated in 1 structures by 0.01 A. Peak 10180 from aliabs.peaks (1.04, 4.66, 57.53 ppm; 4.43 A): 4 out of 6 assignments used, quality = 1.00: QG2 THR 110 + HA GLN 111 OK 100 100 100 100 2.7-3.3 3603/2.9=75, 9293=62...(28) HG3 LYS 114 + HA GLN 111 OK 88 98 90 100 2.5-6.6 2.9/3615=66...(14) QD2 LEU 69 + HA GLN 111 OK 41 71 70 83 4.2-8.2 8478/11244=29...(15) QG2 VAL 53 + HA GLN 111 OK 30 89 40 86 4.9-8.3 9808/10179=40...(11) QD2 LEU 116 - HA GLN 111 far 14 97 15 - 5.4-8.5 HB2 LEU 116 - HA GLN 111 far 0 97 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 10181 from aliabs.peaks (0.65, 4.66, 57.53 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 64 + HA GLN 111 OK 100 100 100 100 3.8-5.2 11244=95, 8373/3.9=71...(22) QD1 ILE 56 - HA GLN 111 poor 18 100 25 72 5.1-8.0 9357/10179=23...(9) QD2 LEU 79 - HA GLN 111 far 0 96 0 - 6.6-9.3 HB3 LEU 116 - HA GLN 111 far 0 73 0 - 6.8-9.7 Violated in 4 structures by 0.05 A. Peak 10183 from aliabs.peaks (0.79, 3.41, 38.88 ppm; 5.24 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HB3 TYR 112 OK 94 99 95 100 2.5-7.1 8719/2.7=94...(20) QG2 VAL 73 + HB3 TYR 112 OK 85 85 100 100 3.8-5.6 8553/2.7=75, ~8551=67...(14) QD1 ILE 136 + HB3 TYR 112 OK 36 90 60 66 3.9-8.7 9316/7380=29...(9) QD1 LEU 108 + HB3 TYR 112 OK 29 65 95 46 3.0-7.0 ~8553=15, 2.1/8600=10...(8) QD2 LEU 95 - HB3 TYR 112 poor 15 100 40 38 4.3-10.0 10099/4.0=9...(8) QD2 LEU 72 - HB3 TYR 112 far 5 100 5 - 6.6-10.1 QG2 THR 74 - HB3 TYR 112 far 0 99 0 - 6.8-11.8 QG1 VAL 80 - HB3 TYR 112 far 0 92 0 - 8.1-11.3 QD2 LEU 126 - HB3 TYR 112 far 0 92 0 - 8.2-12.6 QD1 LEU 72 - HB3 TYR 112 far 0 78 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 10184 from aliabs.peaks (8.40, 3.93, 62.06 ppm; 4.95 A): 2 out of 2 assignments used, quality = 0.97: H TYR 117 + HA TYR 112 OK 90 100 90 100 3.6-7.7 9405/3.7=68, 4.5/9381=59...(17) H LEU 116 + HA TYR 112 OK 76 76 100 100 2.8-5.0 4.6/10223=62, 9381=62...(17) Violated in 0 structures by 0.00 A. Peak 10185 from aliabs.peaks (7.16, 4.00, 60.14 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.72: QD TYR 117 + HA MET 113 OK 72 73 100 99 1.7-4.9 2.7/10257=62...(14) QE TYR 115 - HA MET 113 far 0 95 0 - 7.0-8.2 Violated in 3 structures by 0.06 A. Peak 10186 from aliabs.peaks (8.42, 4.00, 60.14 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.80: H TYR 117 + HA MET 113 OK 80 81 100 100 1.7-4.7 3.9/10257=61...(15) Violated in 0 structures by 0.00 A. Peak 10187 from aliabs.peaks (6.95, 2.00, 15.64 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.68: QD TYR 112 + QE MET 113 OK 68 71 100 95 2.3-6.2 4.9/3722=60...(12) QD PHE 38 - QE MET 113 far 0 81 0 - 7.2-15.0 Violated in 9 structures by 0.34 A. Peak 10188 from aliabs.peaks (6.84, 2.00, 15.64 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.83: HZ2 TRP 88 + QE MET 113 OK 83 100 85 98 1.8-7.3 10039/11045=62...(16) QD PHE 67 - QE MET 113 far 0 100 0 - 9.0-15.1 H LYS 76 - QE MET 113 far 0 78 0 - 9.3-14.5 Violated in 8 structures by 0.52 A. Peak 10189 from aliabs.peaks (6.56, 2.00, 15.64 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.69: QE TYR 117 + QE MET 113 OK 69 100 70 99 2.0-8.3 9571/9330=75...(10) Violated in 13 structures by 0.99 A. Peak 10190 from aliabs.peaks (8.42, 2.00, 15.64 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.72: H TYR 117 + QE MET 113 OK 72 73 100 97 2.8-6.5 4.5/9310=63...(14) H GLU 75 - QE MET 113 far 0 78 0 - 8.7-14.5 Violated in 7 structures by 0.24 A. Peak 10191 from aliabs.peaks (0.76, 2.75, 32.75 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.98: QD1 ILE 136 + HG3 MET 113 OK 95 95 100 100 1.4-3.8 9331/3.3=99...(26) QG2 VAL 73 + HG3 MET 113 OK 55 97 85 67 5.3-8.6 10174/9327=47...(5) QD1 LEU 108 - HG3 MET 113 far 10 100 10 - 7.8-10.9 QD2 LEU 108 - HG3 MET 113 lone 2 100 55 3 5.7-10.6 Violated in 0 structures by 0.00 A. Peak 10192 from aliabs.peaks (0.78, 2.25, 32.75 ppm; 5.62 A): 3 out of 10 assignments used, quality = 1.00: QD1 ILE 136 + HG2 MET 113 OK 100 100 100 100 1.6-4.9 10341/3.3=99...(22) QD1 LEU 79 + HG2 MET 113 OK 83 83 100 100 2.4-5.9 2.1/9326=100...(29) QG2 VAL 73 + HG2 MET 113 OK 28 99 45 63 4.4-8.9 10174/9326=46...(3) QG1 VAL 80 - HG2 MET 113 poor 16 63 25 - 6.5-9.1 QG2 THR 74 - HG2 MET 113 far 4 81 5 - 6.7-12.9 QD2 LEU 108 - HG2 MET 113 lone 1 83 45 2 5.4-10.1 QD1 LEU 108 - HG2 MET 113 far 0 93 0 - 7.3-10.6 QD2 LEU 95 - HG2 MET 113 far 0 87 0 - 7.8-13.8 QD2 LEU 126 - HG2 MET 113 far 0 63 0 - 9.2-13.6 QD2 LEU 72 - HG2 MET 113 far 0 96 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 10193 from aliabs.peaks (3.84, 2.75, 32.75 ppm; 6.51 A): 3 out of 5 assignments used, quality = 1.00: HA GLN 133 + HG3 MET 113 OK 99 100 100 100 3.4-7.1 9619/9328=77...(12) HA THR 110 + HG3 MET 113 OK 63 63 100 100 2.3-6.2 ~9333=72, ~9291=69...(25) HD2 PRO 118 + HG3 MET 113 OK 56 97 75 76 4.5-9.3 4.6/11596=50...(8) HB2 SER 127 - HG3 MET 113 far 5 100 5 - 7.9-13.2 HA LEU 66 - HG3 MET 113 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 10196 from aliabs.peaks (3.82, 2.25, 32.75 ppm; 6.13 A): 2 out of 5 assignments used, quality = 1.00: HA THR 110 + HG2 MET 113 OK 99 99 100 100 1.8-5.2 3591/3.0=98, 9280/3.3=96...(24) HA GLN 133 + HG2 MET 113 OK 74 85 95 92 3.8-8.5 9619/9325=50...(6) HA LEU 66 - HG2 MET 113 far 0 92 0 - 8.2-12.0 HB2 SER 127 - HG2 MET 113 far 0 81 0 - 9.1-13.8 HA GLN 47 - HG2 MET 113 far 0 89 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 10197 from aliabs.peaks (7.34, 4.00, 58.65 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.28: H GLY 77 + HA GLU 75 OK 28 28 100 99 3.4-4.5 6820/3.6=79, 8683=64...(7) QD PHE 43 - HA LYS 114 far 0 100 0 - 7.3-11.4 H GLU 81 - HA GLU 75 far 0 31 0 - 8.6-10.1 H GLY 77 - HA LEU 69 far 0 54 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10198 from aliabs.peaks (7.18, 4.00, 58.65 ppm; 5.67 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HA LYS 114 OK 100 100 100 100 4.4-5.8 7432/3.6=84...(22) QE TYR 115 - HA LEU 69 far 0 68 0 - 9.3-11.4 Violated in 2 structures by 0.02 A. Peak 10199 from aliabs.peaks (7.32, 1.65, 33.25 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 115 + HB2 LYS 114 OK 96 96 100 100 1.7-4.9 10260/1.8=77...(32) QD PHE 43 - HB2 LYS 114 far 0 73 0 - 6.5-10.1 Violated in 2 structures by 0.03 A. Peak 10200 from aliabs.peaks (7.17, 1.65, 33.25 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + HB2 LYS 114 OK 99 99 100 100 1.9-4.8 2.2/10258=93...(33) Violated in 0 structures by 0.00 A. Peak 10201 from aliabs.peaks (7.30, 1.45, 33.25 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.0-4.8 10258/1.8=77...(32) QE PHE 106 - HB3 LYS 114 far 0 83 0 - 7.0-15.9 Violated in 2 structures by 0.05 A. Peak 10202 from aliabs.peaks (7.18, 1.45, 33.25 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.0-4.9 2.2/10260=86...(29) Violated in 1 structures by 0.01 A. Peak 10203 from aliabs.peaks (7.31, 1.05, 24.49 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG3 LYS 114 OK 100 100 100 100 2.3-5.1 10260/2.9=71...(38) QE PHE 106 - HG3 LYS 114 far 0 68 0 - 6.7-16.6 Violated in 8 structures by 0.09 A. Peak 10204 from aliabs.peaks (7.14, 1.05, 24.49 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.53: QD TYR 117 + HG3 LYS 114 OK 53 100 65 82 4.7-8.8 8140/3784=41...(8) QD PHE 106 - HG3 LYS 114 far 0 89 0 - 7.0-14.5 HZ PHE 106 - HG3 LYS 114 far 0 93 0 - 8.6-19.7 Violated in 19 structures by 1.34 A. Peak 10205 from aliabs.peaks (4.66, 1.42, 29.04 ppm; 5.71 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 111 + HD2 LYS 114 OK 100 100 100 100 1.7-5.2 3615/3.6=85...(18) HA ASN 139 - HD2 LYS 114 far 5 92 5 - 6.3-18.1 HA ASP 16 - HD2 LYS 114 far 0 99 0 - 9.6-25.0 Violated in 0 structures by 0.00 A. Peak 10206 from aliabs.peaks (7.16, 1.42, 29.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 115 + HD2 LYS 114 OK 92 92 100 100 2.1-4.6 9341/1.8=80...(27) QD TYR 117 - HD2 LYS 114 poor 20 78 25 - 5.5-9.9 Violated in 5 structures by 0.04 A. Peak 10207 from aliabs.peaks (7.32, 1.42, 29.04 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.95: QD TYR 115 + HD2 LYS 114 OK 95 95 100 100 2.6-5.0 2.2/9342=88...(33) QD PHE 43 - HD2 LYS 114 far 0 76 0 - 6.3-10.7 Violated in 7 structures by 0.05 A. Peak 10208 from aliabs.peaks (7.17, 4.53, 60.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 115 + HA TYR 115 OK 99 99 100 100 4.4-5.0 2.2/3835=95, 7432/3.0=76...(16) QD TYR 27 - HA TYR 115 far 0 93 0 - 9.3-16.0 Violated in 2 structures by 0.01 A. Peak 10209 from aliabs.peaks (7.30, 2.82, 41.80 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 115 + HE3 LYS 114 OK 100 100 100 100 2.6-5.5 10272/1.8=81...(26) QE PHE 106 - HE3 LYS 114 far 0 83 0 - 7.7-17.4 H PHE 67 - HE3 LYS 114 far 0 100 0 - 9.1-15.8 Violated in 10 structures by 0.20 A. Peak 10210 from aliabs.peaks (2.27, 2.76, 41.80 ppm; 3.55 A): 6 out of 18 assignments used, quality = 0.98: HG3 GLU 90 + HE2 LYS 76 OK 65 95 75 91 2.0-6.9 10073=26, 3.0/11642=21...(18) HG3 GLU 90 + HE3 LYS 76 OK 54 99 60 91 2.7-7.9 10073=25, 10073/1.8=19...(18) HB3 MET 113 + HE2 LYS 114 OK 52 99 60 88 1.7-8.6 3703=32, 1.8/3694=26...(17) HG2 GLU 90 + HE2 LYS 76 OK 37 94 45 88 2.5-7.6 10073=25, 3.0/11642=21...(18) HG2 MET 113 + HE2 LYS 114 OK 34 95 45 81 1.8-8.3 3711=20, 3.0/3694=20...(16) HG2 GLU 90 + HE3 LYS 76 OK 30 98 35 88 2.8-8.8 10073=20, 1.8/10073=19...(18) HG3 GLU 81 - HE2 LYS 76 poor 19 55 35 - 3.6-9.2 HG3 GLU 81 - HE3 LYS 76 poor 11 60 45 40 2.8-8.6 ~8780=6, ~8779=6...(12) HG2 GLU 37 - HB2 ASP 41 far 5 54 10 - 4.2-9.4 HG3 GLU 75 - HE3 LYS 76 far 0 70 0 - 5.1-7.8 HG3 GLU 75 - HE2 LYS 76 far 0 65 0 - 5.3-7.9 HG3 GLU 120 - HE3 LYS 76 far 0 70 0 - 7.0-15.2 HG2 GLU 120 - HE3 LYS 76 far 0 84 0 - 8.3-16.7 HG2 MET 113 - HE3 LYS 76 far 0 94 0 - 8.5-16.7 HG3 GLU 120 - HE2 LYS 76 far 0 65 0 - 8.6-16.1 HG3 GLU 120 - HE2 LYS 114 far 0 71 0 - 8.6-16.8 HG2 GLU 120 - HE2 LYS 114 far 0 85 0 - 9.7-16.6 HG2 GLU 120 - HE2 LYS 76 far 0 79 0 - 9.9-17.6 Violated in 3 structures by 0.03 A. Peak 10211 from aliabs.peaks (2.01, 2.76, 41.80 ppm; 3.49 A): 5 out of 21 assignments used, quality = 0.93: QE MET 113 + HE2 LYS 114 OK 57 100 65 87 2.3-7.8 3727=30, 3724/3694=20...(15) HB2 GLU 90 + HE2 LYS 76 OK 55 93 70 84 1.9-6.1 1.8/11642=24, 10072=24...(14) HB2 GLU 90 + HE3 LYS 76 OK 41 97 50 85 2.4-7.5 10071/1.8=23...(14) HB3 GLU 90 + HE2 LYS 76 OK 28 97 35 83 3.4-7.1 11642=25, 1.8/10071=23...(13) HB3 GLU 90 + HE3 LYS 76 OK 21 100 25 84 4.1-8.5 11642/1.8=26, 11642=21...(13) HB2 GLU 37 - HB2 ASP 41 far 11 75 15 - 3.8-8.7 HB3 GLU 37 - HB2 ASP 41 lone 5 79 35 17 4.1-7.3 3.0/758=8, ~2440=4...(4) HB3 GLU 75 - HE2 LYS 76 far 3 55 5 - 4.8-9.2 HB3 GLU 75 - HE3 LYS 76 far 0 60 0 - 5.2-9.6 HB2 GLN 111 - HE2 LYS 114 far 0 95 0 - 5.2-9.5 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 5.4-12.0 HG3 GLU 122 - HB2 ASP 41 far 0 92 0 - 5.5-15.4 QE MET 59 - HE2 LYS 114 far 0 100 0 - 5.9-13.8 QE MET 113 - HE3 LYS 76 far 0 100 0 - 7.0-14.2 HB3 LYS 34 - HB2 ASP 41 far 0 64 0 - 7.9-11.5 QE MET 113 - HE2 LYS 76 far 0 97 0 - 8.4-15.0 QE MET 59 - HE3 LYS 76 far 0 100 0 - 8.7-13.7 HB2 GLU 142 - HE2 LYS 114 far 0 73 0 - 8.8-19.8 HB ILE 56 - HE2 LYS 114 far 0 83 0 - 9.3-16.3 HB3 ARG 124 - HB2 ASP 41 far 0 84 0 - 9.9-15.4 HB3 ARG 124 - HE3 LYS 76 far 0 93 0 - 9.9-14.7 Violated in 7 structures by 0.15 A. Peak 10212 from aliabs.peaks (2.42, 4.53, 60.60 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: QE MET 46 + HA TYR 115 OK 100 100 100 100 1.2-4.1 10488=99, 8170/3.7=49...(19) HG2 MET 46 + HA TYR 115 OK 84 89 100 95 2.0-4.8 3.3/10488=59...(19) HG2 GLN 47 - HA TYR 115 far 0 99 0 - 6.4-9.9 HG3 GLN 47 - HA TYR 115 far 0 99 0 - 7.1-10.9 HB3 PRO 118 - HA TYR 115 far 0 100 0 - 9.0-11.7 HG3 GLN 25 - HA TYR 115 far 0 90 0 - 9.3-20.9 Violated in 1 structures by 0.01 A. Peak 10213 from aliabs.peaks (1.44, 4.53, 60.60 ppm; 6.01 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 114 + HA TYR 115 OK 96 96 100 100 3.7-5.7 7421/3.0=96, ~7420=85...(15) HD2 LYS 114 + HA TYR 115 OK 86 87 100 99 3.9-7.2 10207/3.7=67, ~7422=63...(10) HB3 LEU 66 + HA TYR 115 OK 32 71 45 100 6.7-10.7 3.1/10723=67, ~9368=62...(24) HG2 LYS 24 - HA TYR 115 far 5 100 5 - 6.7-21.0 HB3 LYS 123 - HA TYR 115 far 0 98 0 - 9.2-14.7 HG2 LYS 48 - HA TYR 115 far 0 100 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 10214 from aliabs.peaks (1.03, 4.53, 60.60 ppm; 4.70 A): 5 out of 9 assignments used, quality = 1.00: QD2 LEU 116 + HA TYR 115 OK 100 100 100 100 3.7-5.7 9391/10279=67...(31) QG2 VAL 53 + HA TYR 115 OK 100 100 100 100 1.5-5.4 8236/3.7=73...(18) QD1 LEU 116 + HA TYR 115 OK 72 76 95 100 4.9-6.6 10684/2.9=43, ~9377=38...(27) HB2 LEU 116 + HA TYR 115 OK 30 68 45 99 5.5-6.6 4.5/9390=35, ~10684=34...(26) HG3 LYS 114 + HA TYR 115 OK 28 71 40 99 3.4-6.7 ~7422=51, ~7421=44...(15) QD2 LEU 69 - HA TYR 115 poor 20 98 20 - 5.9-11.0 QG2 THR 110 - HA TYR 115 far 5 92 5 - 5.8-8.1 HG12 ILE 136 - HA TYR 115 far 0 65 0 - 8.4-13.3 HG2 ARG 35 - HA TYR 115 far 0 65 0 - 9.4-19.0 Violated in 0 structures by 0.00 A. Peak 10215 from aliabs.peaks (4.06, 2.95, 41.12 ppm; 5.46 A): 1 out of 4 assignments used, quality = 0.72: HA VAL 53 + HB2 TYR 115 OK 72 81 90 100 4.4-7.2 ~8236=60, ~9834=55...(17) HA LYS 24 - HB2 TYR 115 far 0 99 0 - 7.7-18.6 HA LEU 26 - HB2 TYR 115 far 0 100 0 - 8.1-15.7 HA GLN 25 - HB2 TYR 115 far 0 100 0 - 9.4-17.5 Violated in 9 structures by 0.43 A. Peak 10216 from aliabs.peaks (1.44, 2.69, 41.12 ppm; 5.64 A): 3 out of 5 assignments used, quality = 0.98: HB3 LYS 114 + HB3 TYR 115 OK 90 90 100 100 4.7-6.4 7421/7430=86...(21) HB3 LEU 66 + HB3 TYR 115 OK 57 60 95 100 4.2-7.8 3.1/9858=89...(27) HD2 LYS 114 + HB3 TYR 115 OK 56 93 60 100 3.4-7.8 10207/2.5=81...(21) HG2 LYS 24 - HB3 TYR 115 far 5 99 5 - 4.2-18.4 HB3 LYS 123 - HB3 TYR 115 far 0 95 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 10217 from aliabs.peaks (1.00, 2.69, 41.12 ppm; 5.79 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 115 OK 100 100 100 100 3.0-4.6 10684=91, 9393/9858=86...(32) QG2 VAL 53 + HB3 TYR 115 OK 73 73 100 100 3.1-4.7 ~9834=76, 8236/2.5=62...(24) QD2 LEU 69 + HB3 TYR 115 OK 70 90 95 82 3.5-9.1 8478/9858=53...(10) HB2 LEU 39 - HB3 TYR 115 far 11 73 15 - 7.1-9.9 QD1 LEU 29 - HB3 TYR 115 far 0 68 0 - 7.7-12.4 HG12 ILE 136 - HB3 TYR 115 far 0 100 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 10218 from aliabs.peaks (0.59, 2.69, 41.12 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 66 + HB3 TYR 115 OK 98 98 100 100 1.8-4.6 9858=97, 9898/1.8=74...(30) QD1 LEU 132 - HB3 TYR 115 far 0 98 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 10220 from aliabs.peaks (7.32, 1.01, 27.97 ppm; 5.14 A): 3 out of 5 assignments used, quality = 1.00: QD TYR 115 + QD1 LEU 116 OK 95 95 100 100 3.6-5.4 2.5/10684=80, ~9377=48...(33) H PHE 67 + QD1 LEU 116 OK 90 90 100 100 3.5-5.3 3.6/9372=77...(27) QD PHE 43 + QD1 LEU 116 OK 29 76 50 76 4.9-7.9 ~4743=29, ~10828=22...(12) H ASP 30 - QD1 LEU 116 far 0 89 0 - 7.5-13.2 H GLU 81 - QD1 LEU 116 far 0 99 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 10221 from aliabs.peaks (8.65, 1.01, 27.97 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.88: H LEU 69 + QD1 LEU 116 OK 88 93 95 100 3.3-7.0 4.0/9399=65...(21) H LEU 42 - QD1 LEU 116 far 10 98 10 - 5.3-8.8 Violated in 9 structures by 0.28 A. Peak 10222 from aliabs.peaks (6.83, 1.03, 24.44 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.56: QD PHE 67 + QD2 LEU 116 OK 56 99 65 86 4.2-8.6 8524/11092=57...(13) HZ2 TRP 88 - QD2 LEU 116 far 0 99 0 - 8.3-10.5 Violated in 19 structures by 1.44 A. Peak 10223 from aliabs.peaks (3.93, 1.01, 27.97 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: HA TYR 112 + QD1 LEU 116 OK 100 100 100 100 1.7-3.9 9301=55, 3.7/9398=52...(27) HA3 GLY 94 - QD1 LEU 116 far 0 65 0 - 6.3-13.1 HA MET 46 - QD1 LEU 116 far 0 81 0 - 6.6-9.5 HA LEU 29 - QD1 LEU 116 far 0 92 0 - 7.8-13.2 HD3 PRO 129 - QD1 LEU 116 far 0 90 0 - 9.7-12.1 Violated in 1 structures by 0.00 A. Peak 10224 from aliabs.peaks (2.96, 1.01, 27.97 ppm; 4.82 A): 4 out of 8 assignments used, quality = 1.00: HB2 TYR 115 + QD1 LEU 116 OK 99 99 100 100 3.6-6.0 1.8/10684=81...(30) HB2 TYR 119 + QD1 LEU 116 OK 55 78 70 100 3.9-7.9 ~11093=61, ~11087=56...(17) HB3 PHE 67 + QD1 LEU 116 OK 49 99 55 91 5.2-7.2 ~10222=49, 3.0/8412=23...(15) HA VAL 71 + QD1 LEU 116 OK 32 81 40 98 5.9-8.0 2.9/8494=52, 4.9/9371=51...(12) HB3 TYR 27 - QD1 LEU 116 far 5 97 5 - 6.1-13.6 HE3 LYS 93 - QD1 LEU 116 far 0 85 0 - 9.0-14.0 HB2 ASP 30 - QD1 LEU 116 far 0 95 0 - 9.3-14.5 HB2 HIS 14 - QD1 LEU 116 far 0 92 0 - 9.8-19.7 Violated in 1 structures by 0.00 A. Peak 10225 from aliabs.peaks (2.95, 1.03, 24.44 ppm; 4.47 A): 3 out of 9 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 116 OK 99 100 100 100 2.6-4.7 1.8/9377=66, ~10684=50...(33) HB2 TYR 119 + QD2 LEU 116 OK 93 98 95 100 3.5-6.0 1.8/11093=78...(17) HB3 PHE 67 + QD2 LEU 116 OK 31 99 35 88 4.6-8.1 2.6/10222=62...(14) HB3 TYR 27 - QD2 LEU 116 far 8 76 10 - 5.5-13.0 HB3 HIS 14 - QD2 LEU 116 far 0 73 0 - 8.6-19.8 HB2 HIS 14 - QD2 LEU 116 far 0 63 0 - 8.7-19.3 HE3 LYS 48 - QD2 LEU 116 far 0 100 0 - 8.8-11.8 HE2 LYS 48 - QD2 LEU 116 far 0 100 0 - 8.9-12.8 HB2 ASP 30 - QD2 LEU 116 far 0 68 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 10226 from aliabs.peaks (4.33, 1.03, 24.44 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.67: HA TYR 70 + QD2 LEU 116 OK 67 78 85 100 4.0-7.4 9371/2.1=86, 2.9/9403=71...(21) HA ILE 56 - QD2 LEU 116 poor 17 85 20 - 5.7-8.6 HA PRO 118 - QD2 LEU 116 far 0 63 0 - 7.0-8.2 Violated in 16 structures by 0.83 A. Peak 10227 from aliabs.peaks (0.78, 1.01, 27.97 ppm; 3.64 A): 2 out of 11 assignments used, quality = 0.71: QG2 VAL 73 + QD1 LEU 116 OK 58 99 65 90 4.0-7.0 2.1/8588=31...(17) QD1 LEU 79 + QD1 LEU 116 OK 32 87 45 82 3.5-6.3 9978/9398=34...(20) QD2 LEU 95 - QD1 LEU 116 poor 16 90 30 59 4.3-7.4 8466/10221=18...(19) QD2 LEU 108 - QD1 LEU 116 far 8 78 10 - 4.3-8.4 QD2 LEU 72 - QD1 LEU 116 far 5 97 5 - 4.7-8.8 QG2 THR 74 - QD1 LEU 116 far 4 85 5 - 5.0-9.2 QD2 LEU 126 - QD1 LEU 116 far 0 68 0 - 5.7-9.4 QD1 LEU 108 - QD1 LEU 116 far 0 90 0 - 6.0-9.2 QD1 LEU 72 - QD1 LEU 116 far 0 97 0 - 6.1-9.6 QD1 ILE 136 - QD1 LEU 116 far 0 100 0 - 6.2-8.3 QG1 VAL 80 - QD1 LEU 116 far 0 68 0 - 8.7-11.2 Violated in 18 structures by 0.73 A. Peak 10228 from aliabs.peaks (1.18, 1.01, 27.97 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 69 + QD1 LEU 116 OK 95 100 95 100 1.7-5.2 8457/9398=42, 2042=33...(54) QD1 LEU 26 + QD1 LEU 116 OK 53 90 80 74 3.4-6.8 10577/9393=18...(22) HG13 ILE 56 - QD1 LEU 116 far 4 85 5 - 5.0-9.8 HB3 LEU 108 - QD1 LEU 116 far 0 97 0 - 5.2-9.5 HG12 ILE 56 - QD1 LEU 116 far 0 99 0 - 5.5-10.4 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 6.6-9.2 QG2 THR 92 - QD1 LEU 116 far 0 76 0 - 6.8-10.5 HG2 LYS 76 - QD1 LEU 116 far 0 92 0 - 8.7-11.2 QG2 THR 18 - QD1 LEU 116 far 0 100 0 - 8.8-19.9 Violated in 8 structures by 0.14 A. Peak 10229 from aliabs.peaks (1.89, 1.01, 27.97 ppm; 3.84 A): 3 out of 11 assignments used, quality = 0.92: HB3 LEU 69 + QD1 LEU 116 OK 75 89 85 100 1.7-7.5 3.2/10228=39...(45) HG LEU 69 + QD1 LEU 116 OK 59 63 95 99 1.8-6.4 2.1/10228=49...(36) HB3 GLN 111 + QD1 LEU 116 OK 23 97 50 48 4.2-7.2 4.6/9297=16...(12) QE MET 68 - QD1 LEU 116 far 0 65 0 - 5.9-7.8 HB3 LYS 24 - QD1 LEU 116 far 0 97 0 - 7.0-12.1 HB2 LYS 36 - QD1 LEU 116 far 0 95 0 - 8.0-12.7 HB3 LEU 126 - QD1 LEU 116 far 0 65 0 - 8.2-12.6 HB2 LYS 48 - QD1 LEU 116 far 0 85 0 - 9.0-14.7 HB2 MET 59 - QD1 LEU 116 far 0 73 0 - 9.1-12.6 HB3 LYS 93 - QD1 LEU 116 far 0 100 0 - 9.5-14.3 HB3 LYS 76 - QD1 LEU 116 far 0 60 0 - 9.8-13.2 Violated in 2 structures by 0.12 A. Peak 10230 from aliabs.peaks (0.35, 1.03, 24.44 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 42 + QD2 LEU 116 OK 100 100 100 100 1.5-3.1 9392=100, 2.1/9391=76...(31) HG2 LYS 123 - QD2 LEU 116 far 5 98 5 - 4.3-9.7 QD1 ILE 91 - QD2 LEU 116 far 0 99 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 10231 from aliabs.peaks (1.64, 1.03, 24.44 ppm; 4.29 A): 0 out of 14 assignments used, quality = 0.00: HB3 LEU 26 - QD2 LEU 116 poor 20 100 20 - 5.2-8.8 HG2 ARG 124 - QD2 LEU 116 far 14 96 15 - 4.4-9.7 HB2 LYS 114 - QD2 LEU 116 far 10 99 10 - 5.6-8.6 HG3 LYS 34 - QD2 LEU 116 far 5 93 5 - 5.0-14.7 HB2 MET 68 - QD2 LEU 116 far 0 60 0 - 6.2-10.2 HD2 LYS 24 - QD2 LEU 116 far 0 93 0 - 6.4-15.1 HB VAL 71 - QD2 LEU 116 far 0 76 0 - 6.6-10.1 HG3 ARG 49 - QD2 LEU 116 far 0 63 0 - 6.7-10.9 HG3 LYS 48 - QD2 LEU 116 far 0 63 0 - 7.2-12.8 HB2 LEU 95 - QD2 LEU 116 far 0 76 0 - 7.3-11.5 HB2 PRO 57 - QD2 LEU 116 far 0 92 0 - 7.3-11.2 HB3 LEU 64 - QD2 LEU 116 far 0 93 0 - 7.9-10.6 HD2 LYS 48 - QD2 LEU 116 far 0 76 0 - 8.4-12.7 HG13 ILE 136 - QD2 LEU 116 far 0 73 0 - 9.0-11.2 Violated in 19 structures by 0.79 A. Peak 10232 from aliabs.peaks (2.41, 1.03, 24.44 ppm; 4.93 A): 2 out of 12 assignments used, quality = 0.99: QE MET 46 + QD2 LEU 116 OK 96 97 100 100 1.7-5.5 10701/9391=74...(34) HG2 MET 46 + QD2 LEU 116 OK 86 97 90 99 2.5-7.5 10708/9391=48...(34) HG3 GLN 25 - QD2 LEU 116 far 15 97 15 - 5.4-13.8 HG3 GLN 47 - QD2 LEU 116 far 0 93 0 - 6.8-12.2 HG2 MET 68 - QD2 LEU 116 far 0 83 0 - 7.1-11.7 HB3 PRO 118 - QD2 LEU 116 far 0 100 0 - 7.5-9.6 HG2 GLN 47 - QD2 LEU 116 far 0 93 0 - 7.6-12.2 HG3 GLU 37 - QD2 LEU 116 far 0 63 0 - 8.3-12.1 HB3 PRO 33 - QD2 LEU 116 far 0 76 0 - 8.6-14.7 HG2 MET 59 - QD2 LEU 116 far 0 95 0 - 8.7-13.0 HG3 MET 59 - QD2 LEU 116 far 0 97 0 - 8.9-13.9 HB ILE 91 - QD2 LEU 116 far 0 100 0 - 9.3-12.2 Violated in 1 structures by 0.00 A. Peak 10233 from aliabs.peaks (2.41, 1.40, 26.69 ppm; 5.88 A): 7 out of 12 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 96 97 100 100 3.2-5.8 10701/11029=62...(20) QE MET 46 + HG2 ARG 49 OK 87 91 100 96 3.0-6.9 5.2/8195=65...(12) HG2 MET 46 + HG2 ARG 49 OK 80 91 95 93 5.0-7.8 4.1/8195=78, ~10693=33...(6) HG2 MET 46 + HG LEU 116 OK 77 97 80 99 4.6-9.3 10708/11029=47...(26) HB3 PRO 118 + HG2 ARG 49 OK 48 95 50 100 5.2-10.0 ~11511=70, ~10983=65...(32) HG3 GLN 47 + HG2 ARG 49 OK 42 87 100 48 5.6-7.3 8190/6476=32...(5) HG2 GLN 47 + HG2 ARG 49 OK 32 87 90 42 5.7-7.7 8190/6476=25...(5) HG3 GLN 25 - HG LEU 116 far 5 97 5 - 7.3-16.4 HG2 GLN 133 - HG2 ARG 49 far 5 92 5 - 6.7-13.4 HG3 GLN 133 - HG2 ARG 49 far 0 92 0 - 7.5-14.5 HB3 PRO 118 - HG LEU 116 far 0 100 0 - 9.1-10.9 HG2 MET 68 - HG LEU 116 far 0 83 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 10235 from aliabs.peaks (7.12, 2.41, 30.04 ppm; 5.68 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 45 + HB3 PRO 118 OK 84 99 85 99 2.2-9.0 11550/2.3=65, ~11031=48...(15) QD TYR 117 + HB3 PRO 118 OK 79 83 100 96 2.3-5.1 ~11703=58, 9426/1.8=51...(11) Violated in 0 structures by 0.00 A. Peak 10236 from aliabs.peaks (7.23, 3.10, 61.73 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 45 + HA TYR 119 OK 95 96 100 100 3.5-6.8 2.2/9428=91, 3.8/9429=70...(11) Violated in 5 structures by 0.18 A. Peak 10237 from aliabs.peaks (3.69, 4.19, 60.27 ppm; 5.53 A): 3 out of 4 assignments used, quality = 0.98: HA ILE 91 + HA TRP 88 OK 81 81 100 100 4.5-5.1 2.9/7046=96, 3.0/2953=94...(22) HA ILE 83 + HA TRP 88 OK 78 89 90 98 5.7-7.3 9988/8931=64...(11) HA THR 92 + HA TRP 88 OK 62 65 95 99 4.5-7.4 2.9/7063=93, ~9032=48...(13) HA THR 107 - HA TRP 88 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10239 from aliabs.peaks (0.93, 4.19, 60.27 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 108 + HA TRP 88 OK 88 100 90 98 3.8-7.0 3.2/9266=44...(23) QG2 ILE 91 + HA TRP 88 OK 87 87 100 100 3.4-4.2 2.1/2953=85, 8976=80...(32) QG1 VAL 53 - HA PHE 38 far 0 37 0 - 8.2-13.5 QD2 LEU 29 - HA PHE 38 far 0 39 0 - 8.4-13.2 QD2 LEU 29 - HA TRP 88 far 0 100 0 - 8.5-16.0 HB2 LEU 64 - HA TRP 88 far 0 98 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 10240 from aliabs.peaks (4.30, 2.87, 26.59 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 118 + HB2 CYS 121 OK 97 100 100 97 3.1-6.4 9416=80, 10241/1.8=65...(4) HA3 GLY 78 - HB2 CYS 121 far 0 89 0 - 7.3-12.5 Violated in 7 structures by 0.17 A. Peak 10241 from aliabs.peaks (4.30, 2.71, 26.59 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 118 + HB3 CYS 121 OK 94 99 95 99 2.4-7.4 10315/1.8=95...(4) HA3 GLY 78 - HB3 CYS 121 far 8 76 10 - 7.2-11.0 Violated in 5 structures by 0.22 A. Peak 10243 from aliabs.peaks (7.02, 1.53, 29.51 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.92: HZ PHE 45 + HB2 GLU 122 OK 92 92 100 100 3.4-5.7 2.2/9446=95...(21) Violated in 1 structures by 0.00 A. Peak 10244 from aliabs.peaks (7.02, 2.09, 34.87 ppm; 5.89 A): 1 out of 1 assignment used, quality = 0.92: HZ PHE 45 + HG2 GLU 122 OK 92 92 100 100 2.5-6.2 10322/3.0=85...(19) Violated in 2 structures by 0.01 A. Peak 10245 from aliabs.peaks (7.01, 2.01, 34.87 ppm; 6.65 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 45 + HG3 GLU 122 OK 100 100 100 100 2.6-6.0 10322/3.0=98...(20) HZ PHE 67 - HG3 GLU 122 far 0 100 0 - 9.6-19.4 Violated in 0 structures by 0.00 A. Peak 10246 from aliabs.peaks (7.00, 1.95, 29.51 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.2-5.2 2.2/10321=96, ~9446=76...(19) QD PHE 38 - HB3 GLU 122 far 7 73 10 - 5.8-13.3 Violated in 0 structures by 0.00 A. Peak 10247 from aliabs.peaks (7.11, 1.95, 29.51 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 45 + HB3 GLU 122 OK 99 99 100 100 3.0-5.0 9446/1.8=77...(19) QD TYR 70 - HB3 GLU 122 far 3 65 5 - 5.8-10.5 Violated in 5 structures by 0.06 A. Peak 10248 from aliabs.peaks (4.53, 1.51, 31.59 ppm; 5.34 A): 0 out of 1 assignment used, quality = 0.00: HA TYR 115 - HB2 LYS 123 far 0 100 0 - 8.7-14.5 Violated in 20 structures by 6.73 A. Peak 10249 from aliabs.peaks (0.11, 0.65, 24.26 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 73 + QD1 LEU 126 OK 93 98 95 100 1.8-5.8 8797/10250=52...(25) Violated in 5 structures by 0.26 A. Peak 10250 from aliabs.peaks (0.45, 0.65, 24.26 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.81: QG2 VAL 82 + QD1 LEU 126 OK 81 95 90 96 4.3-6.4 8797/10249=58...(15) Violated in 20 structures by 0.82 A. Peak 10251 from aliabs.peaks (2.01, 4.15, 56.34 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.60: HB3 ARG 124 + HA LEU 126 OK 60 93 65 99 5.2-7.1 11081/4270=59...(16) HB3 GLU 75 - HA LEU 126 far 0 60 0 - 6.6-11.2 QE MET 113 - HA LEU 126 far 0 100 0 - 9.1-13.6 HG3 GLU 122 - HA LEU 126 far 0 99 0 - 9.5-12.4 Violated in 20 structures by 1.22 A. Peak 10252 from aliabs.peaks (2.27, 4.15, 56.34 ppm; 5.27 A): 2 out of 5 assignments used, quality = 0.85: HG2 GLU 120 + HA LEU 126 OK 64 98 70 93 4.9-7.5 9494/4271=41...(15) HG3 GLU 120 + HA LEU 126 OK 60 92 70 93 5.0-8.4 9494/4271=36...(16) HG3 GLU 81 - HA LEU 126 far 0 85 0 - 7.1-12.9 HG3 GLU 75 - HA LEU 126 far 0 92 0 - 7.5-11.9 HG2 GLU 131 - HA LEU 126 far 0 100 0 - 9.6-12.3 Violated in 10 structures by 0.42 A. Peak 10253 from aliabs.peaks (4.28, 0.65, 24.26 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 78 + QD1 LEU 126 OK 99 100 100 99 2.5-4.7 1.8/10256=67, 8711=55...(15) HA PRO 118 - QD1 LEU 126 far 0 85 0 - 5.0-8.7 HA LEU 95 - QD1 LEU 126 far 0 100 0 - 8.3-14.3 Violated in 13 structures by 0.41 A. Peak 10254 from aliabs.peaks (3.32, 0.65, 24.26 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.99: HD2 ARG 124 + QD1 LEU 126 OK 99 99 100 100 3.3-5.1 1.8/9480=68...(31) HD3 ARG 109 - QD1 LEU 126 far 0 100 0 - 7.6-13.0 HB3 PHE 38 - QD1 LEU 126 far 0 83 0 - 8.3-15.2 HB2 TRP 88 - QD1 LEU 126 far 0 98 0 - 9.5-13.1 Violated in 15 structures by 0.36 A. Peak 10255 from aliabs.peaks (3.22, 0.65, 24.26 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 124 + QD1 LEU 126 OK 100 100 100 100 2.2-4.6 9480=88, 1.8/10254=81...(29) HA VAL 73 + QD1 LEU 126 OK 68 87 80 98 4.4-6.5 3.2/10249=63...(19) HB3 TYR 117 - QD1 LEU 126 far 0 100 0 - 6.1-12.8 Violated in 1 structures by 0.00 A. Peak 10256 from aliabs.peaks (3.09, 0.65, 24.26 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.89: HA2 GLY 78 + QD1 LEU 126 OK 89 99 90 100 1.6-5.6 1.8/10253=77, 8704=63...(19) HD2 ARG 109 - QD1 LEU 126 far 0 65 0 - 6.8-13.5 HA TYR 119 - QD1 LEU 126 far 0 85 0 - 7.1-9.3 HE3 LYS 34 - QD1 LEU 126 far 0 63 0 - 7.8-23.1 HB3 ASP 30 - QD1 LEU 126 far 0 92 0 - 8.8-19.0 HB3 TRP 88 - QD1 LEU 126 far 0 95 0 - 9.9-12.5 Violated in 3 structures by 0.20 A. Peak 10257 from aliabs.peaks (1.68, 0.65, 24.26 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.71: HG2 ARG 124 + QD1 LEU 126 OK 71 71 100 100 1.7-3.6 1.8/10676=68...(45) HB VAL 71 - QD1 LEU 126 far 9 93 10 - 4.2-7.5 HB2 LEU 95 - QD1 LEU 126 far 0 93 0 - 7.1-13.7 HB2 MET 68 - QD1 LEU 126 far 0 99 0 - 7.7-10.8 HB3 LEU 95 - QD1 LEU 126 far 0 76 0 - 7.8-14.7 HG13 ILE 136 - QD1 LEU 126 far 0 95 0 - 8.5-13.2 HD3 LYS 93 - QD1 LEU 126 far 0 92 0 - 9.5-16.6 HG LEU 26 - QD1 LEU 126 far 0 97 0 - 9.6-15.9 HD2 LYS 93 - QD1 LEU 126 far 0 65 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 10258 from aliabs.peaks (3.53, 0.65, 24.26 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.34: HA2 GLY 77 + QD1 LEU 126 OK 34 99 35 97 4.4-7.5 3.6/9497=65, 3.0/8673=60...(7) Violated in 19 structures by 1.66 A. Peak 10259 from aliabs.peaks (4.62, 0.65, 24.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: HA ARG 124 + QD1 LEU 126 OK 96 96 100 100 3.7-5.8 3.0/9495=77...(30) HA PRO 129 - QD1 LEU 126 far 9 92 10 - 5.6-10.0 Violated in 18 structures by 0.82 A. Peak 10260 from aliabs.peaks (8.33, 0.79, 22.25 ppm; 4.06 A): 4 out of 11 assignments used, quality = 0.99: H GLY 78 + QG2 THR 74 OK 91 91 100 100 2.7-4.8 8700=98, 8692/3.2=69...(21) H VAL 71 + QD2 LEU 72 OK 81 96 85 100 3.3-6.0 3.4/2141=68...(30) H VAL 71 + QG2 THR 74 OK 49 86 60 95 3.6-7.0 ~8503=30, 2.9/9955=27...(21) H GLY 78 + QD2 LEU 126 OK 31 63 50 100 2.6-6.8 8701/2.1=75, 8698/2.1=42...(23) H VAL 71 - QD2 LEU 95 poor 15 51 40 71 4.0-7.8 6720/8466=30...(16) H VAL 71 - QD2 LEU 126 poor 12 59 20 - 4.6-8.2 H VAL 71 - QD1 LEU 79 far 3 68 5 - 5.6-8.5 H GLY 78 - QD1 LEU 79 far 0 72 0 - 6.1-6.7 H GLY 78 - QG1 VAL 80 far 0 45 0 - 7.5-8.2 H GLY 78 - QD2 LEU 72 far 0 99 0 - 7.7-9.3 H GLY 78 - QD2 LEU 95 far 0 55 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 10261 from aliabs.peaks (1.84, 3.84, 64.70 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 80 + HB2 SER 127 OK 99 99 100 100 3.1-4.9 2.1/8747=96...(15) HB3 LEU 126 + HB2 SER 127 OK 50 73 90 76 3.5-6.4 7585/4.0=45...(5) HB2 ARG 124 - HB2 SER 127 far 0 71 0 - 7.3-11.6 HB3 LYS 76 - HB2 SER 127 far 0 78 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 10262 from aliabs.peaks (1.84, 4.00, 64.70 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.97: HB VAL 80 + HB3 SER 127 OK 92 92 100 100 3.1-5.6 2.1/9521=95, ~8747=78...(12) HB3 LEU 126 + HB3 SER 127 OK 66 89 90 83 3.4-6.8 7585/4.0=60...(6) HB3 LYS 76 - HB3 SER 127 far 0 92 0 - 8.7-13.6 HB3 LYS 85 - HB3 SER 127 far 0 78 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 10263 from aliabs.peaks (2.16, 5.28, 50.43 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.89: HG2 PRO 129 + HA ASN 128 OK 89 89 100 100 4.4-4.8 2.3/4347=97, 2.3/4349=96...(37) HG3 PRO 118 - HA ASN 128 far 9 93 10 - 6.0-10.9 HB3 GLN 133 - HA ASN 128 far 0 92 0 - 9.1-11.7 HB2 GLN 133 - HA ASN 128 far 0 90 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 10264 from aliabs.peaks (2.08, 2.80, 39.64 ppm; 5.22 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 131 + HB2 ASN 128 OK 100 100 100 100 2.6-4.6 9500/7599=79...(30) HB2 PRO 129 + HB2 ASN 128 OK 100 100 100 100 5.2-6.0 3.0/9526=86, ~9516=69...(41) HG2 PRO 118 - HB2 ASN 128 far 11 76 15 - 6.4-12.0 HG2 GLU 122 - HB2 ASN 128 far 0 98 0 - 6.7-13.7 HD2 ARG 49 - HB2 ASN 128 far 0 100 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 10265 from aliabs.peaks (0.81, 3.84, 64.70 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB2 SER 127 OK 100 100 100 100 4.0-5.7 2.1/8747=89, ~9991=63...(16) QG2 THR 74 - HB2 SER 127 poor 19 97 20 - 3.3-8.8 QD2 LEU 126 - HB2 SER 127 poor 15 100 25 61 3.5-7.1 7588/4.0=31...(4) QD1 LEU 79 - HB2 SER 127 far 14 97 15 - 3.8-8.4 Violated in 18 structures by 0.54 A. Peak 10266 from aliabs.peaks (0.81, 4.00, 64.70 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.93: QG1 VAL 80 + HB3 SER 127 OK 90 100 90 100 4.1-6.5 2.1/9951=83...(16) QD2 LEU 126 + HB3 SER 127 OK 29 100 45 65 3.3-7.0 7588/4.0=32...(5) QD1 LEU 79 - HB3 SER 127 poor 20 99 20 - 5.0-8.4 QG2 THR 74 - HB3 SER 127 poor 7 99 25 30 1.9-8.4 7588/4.0=22...(3) Violated in 18 structures by 0.47 A. Peak 10267 from aliabs.peaks (1.95, 4.63, 65.40 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 132 + HA PRO 129 OK 95 96 100 100 2.4-5.0 1.8/10269=66, 9584=64...(12) HB2 PRO 118 + HA PRO 129 OK 67 83 90 90 1.3-6.2 3951/2.3=22, 2.3/4368=22...(19) HB3 GLU 122 - HA PRO 129 far 5 100 5 - 5.5-11.0 HB ILE 136 - HA PRO 129 far 0 92 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 10268 from aliabs.peaks (1.38, 4.63, 65.40 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.90: HG LEU 132 + HA PRO 129 OK 90 100 90 100 4.0-7.2 2.1/9591=91...(10) HB3 ARG 49 - HA PRO 129 far 0 95 0 - 6.7-11.8 HG2 ARG 49 - HA PRO 129 far 0 85 0 - 7.8-11.5 HG LEU 116 - HA PRO 129 far 0 68 0 - 9.5-12.0 Violated in 15 structures by 0.63 A. Peak 10269 from aliabs.peaks (1.27, 4.63, 65.40 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + HA PRO 129 OK 100 100 100 100 2.2-5.1 9585=77, 1.8/9584=75...(14) Violated in 2 structures by 0.03 A. Peak 10270 from aliabs.peaks (0.40, 4.63, 65.40 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HA PRO 129 OK 100 100 100 100 2.9-5.2 9591=99, 7669/10403=55...(13) HG3 LYS 123 - HA PRO 129 far 0 96 0 - 8.3-12.1 Violated in 6 structures by 0.13 A. Peak 10271 from aliabs.peaks (0.58, 4.63, 65.40 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 132 + HA PRO 129 OK 81 85 95 100 4.8-6.8 2.1/10270=97...(14) Violated in 12 structures by 0.29 A. Peak 10272 from aliabs.peaks (2.19, 3.00, 39.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.92: HG2 PRO 129 + HB3 ASN 128 OK 92 92 100 100 4.4-5.3 1.8/9516=91, 2.3/9525=88...(40) Violated in 12 structures by 0.12 A. Peak 10273 from aliabs.peaks (0.42, 2.60, 31.98 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + HB3 PRO 129 OK 99 99 100 100 4.1-6.9 9591/2.3=96...(12) HG3 LYS 123 - HB3 PRO 129 far 0 71 0 - 7.8-11.1 Violated in 4 structures by 0.13 A. Peak 10274 from aliabs.peaks (2.81, 3.92, 50.80 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 128 + HD2 PRO 129 OK 99 99 100 100 2.0-3.3 1.8/10275=79...(53) HB2 ASN 130 + HD2 PRO 129 OK 71 96 85 87 5.1-6.3 4.7/10376=25...(11) HB3 TYR 119 - HD2 PRO 129 far 0 60 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 10275 from aliabs.peaks (2.99, 3.92, 50.80 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASN 128 + HD2 PRO 129 OK 97 97 100 100 1.8-2.6 3.0/4347=69, 4.8=60...(48) Violated in 0 structures by 0.00 A. Peak 10276 from aliabs.peaks (6.57, 4.63, 65.40 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.83: QE TYR 117 + HA PRO 129 OK 83 95 90 98 1.8-6.7 9409=48, 9571/9591=44...(11) Violated in 6 structures by 0.44 A. Peak 10277 from aliabs.peaks (7.17, 4.63, 65.40 ppm; 5.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 10278 from aliabs.peaks (6.59, 3.95, 50.80 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.61: QE TYR 117 + HD3 PRO 129 OK 61 68 90 99 5.1-9.9 10276/3.6=88...(7) Violated in 2 structures by 0.29 A. Peak 10281 from aliabs.peaks (7.17, 2.09, 31.98 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.94: QD TYR 117 + HB2 PRO 129 OK 65 65 100 100 2.8-6.8 ~10276=95, ~9530=92...(18) QD TYR 27 + HB3 LYS 36 OK 61 61 100 100 2.9-6.8 ~9779=83, ~10813=80...(42) H LYS 36 + HB3 LYS 36 OK 56 56 100 100 2.1-3.7 3.9=100 QE TYR 115 - HB3 LYS 36 far 4 73 5 - 8.3-15.3 Violated in 0 structures by 0.00 A. Peak 10282 from aliabs.peaks (2.81, 2.17, 27.79 ppm; 5.74 A): 2 out of 7 assignments used, quality = 1.00: HB2 ASN 128 + HG2 PRO 129 OK 99 99 100 100 4.6-5.8 9526/2.3=98...(43) HB2 ASN 130 + HG2 PRO 129 OK 94 95 100 99 4.5-6.8 4.0/7619=77...(9) HB3 TYR 119 - HG2 PRO 129 far 3 63 5 - 6.6-9.8 HB3 ASN 139 - HB3 LYS 86 far 3 55 5 - 7.2-15.2 HB2 ASN 139 - HB3 LYS 86 far 0 43 0 - 7.3-15.6 HB3 ASN 84 - HB3 LYS 86 far 0 45 0 - 8.0-8.9 HE3 LYS 114 - HG2 PRO 129 far 0 97 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 10283 from aliabs.peaks (2.81, 2.09, 31.98 ppm; 4.62 A): 3 out of 5 assignments used, quality = 1.00: HB2 ASN 128 + HB2 PRO 129 OK 98 98 100 100 5.2-6.0 9526/3.0=71, ~9516=56...(41) HB2 ASN 130 + HB2 PRO 129 OK 94 97 100 96 5.1-5.9 4417/4.1=64...(10) HB2 ASP 40 + HB3 LYS 36 OK 45 68 95 70 3.4-7.6 10817/4.5=25, ~10790=19...(14) HE3 LYS 114 - HB2 PRO 129 far 0 99 0 - 7.7-15.5 HB3 ASP 41 - HB3 LYS 36 far 0 68 0 - 8.8-11.3 Violated in 3 structures by 0.04 A. Peak 10284 from aliabs.peaks (2.97, 2.09, 31.98 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.89: HB3 ASN 128 + HB2 PRO 129 OK 73 73 100 100 5.7-6.3 9527/2.3=99, 9525/3.0=99...(41) HB3 TYR 27 + HB3 LYS 36 OK 58 77 75 100 4.3-9.1 11208/3.0=98...(23) HB3 PHE 67 - HB3 LYS 36 poor 17 58 30 - 6.0-12.7 HB2 ASP 30 - HB3 LYS 36 far 4 78 5 - 6.4-17.1 HB2 HIS 14 - HB3 LYS 36 far 4 78 5 - 7.5-24.7 HB2 TYR 115 - HB3 LYS 36 far 0 56 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 10285 from aliabs.peaks (2.42, 4.57, 55.90 ppm; 3.94 A): 1 out of 8 assignments used, quality = 0.83: HG2 GLN 133 + HA ASN 130 OK 83 100 85 98 2.5-5.7 8179=91, 4.5/7674=42...(6) HB3 PRO 118 - HA ASN 130 poor 15 97 45 34 3.9-8.8 9542/4410=10, 9545/2.9=7...(9) HG3 GLN 133 - HA ASN 130 far 15 99 15 - 3.9-6.6 HG2 MET 11 - HA HIS 10 far 4 73 5 - 5.0-6.3 HG3 GLU 28 - HA HIS 10 far 0 44 0 - 7.3-30.0 QE MET 46 - HA ASN 130 far 0 100 0 - 8.0-13.0 HG2 MET 68 - HA HIS 10 far 0 82 0 - 9.5-27.7 HG3 MET 59 - HA HIS 10 far 0 52 0 - 9.9-21.9 Violated in 17 structures by 0.89 A. Peak 10286 from aliabs.peaks (7.76, 4.57, 55.90 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 10287 from aliabs.peaks (7.84, 4.57, 55.90 ppm; 5.57 A): 0 out of 1 assignment used, quality = 0.00: H TYR 119 - HA ASN 130 far 0 97 0 - 7.2-10.5 Violated in 20 structures by 3.61 A. Peak 10288 from aliabs.peaks (3.84, 2.46, 36.81 ppm; 5.24 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 127 + HG3 GLU 131 OK 100 100 100 100 2.5-5.7 7596/10396=73...(12) HD2 PRO 118 - HG3 GLU 131 far 5 93 5 - 6.7-14.5 HA GLN 133 - HG3 GLU 131 far 0 100 0 - 7.5-9.9 Violated in 6 structures by 0.07 A. Peak 10289 from aliabs.peaks (4.62, 4.14, 58.26 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 129 + HA GLU 131 OK 94 95 100 100 6.3-6.8 10403/3.6=96...(7) Violated in 1 structures by 0.00 A. Peak 10290 from aliabs.peaks (0.80, 2.09, 30.00 ppm; 4.50 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 80 + HB2 GLU 131 OK 100 100 100 100 2.6-4.4 2.1/8752=85, 9557/1.8=78...(27) QD1 LEU 79 - HB2 GLU 131 far 5 100 5 - 5.7-10.6 QD1 ILE 136 - HB2 GLU 131 far 3 63 5 - 5.9-8.1 QG2 THR 74 - HB2 GLU 131 far 0 100 0 - 6.2-12.1 QD2 LEU 126 - HB2 GLU 131 far 0 100 0 - 7.2-11.6 QD1 LEU 95 - HB3 LYS 61 far 0 63 0 - 8.3-15.2 QD2 LEU 95 - HB3 LYS 61 far 0 95 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 10291 from aliabs.peaks (0.92, 2.09, 30.00 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.90: QG2 VAL 80 + HB2 GLU 131 OK 90 90 100 100 1.8-4.1 8752=83, 2.1/10404=77...(35) QD1 ILE 101 - HB3 LYS 61 far 0 58 0 - 6.7-10.3 QG1 VAL 63 - HB3 LYS 61 far 0 93 0 - 6.8-9.1 QG2 ILE 136 - HB3 GLU 142 far 0 47 0 - 7.1-9.7 QD1 LEU 97 - HB3 LYS 61 far 0 60 0 - 8.4-11.4 QG2 ILE 136 - HB2 GLU 131 far 0 63 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 10292 from aliabs.peaks (0.78, 4.08, 57.69 ppm; 4.10 A): 3 out of 20 assignments used, quality = 1.00: QD1 ILE 136 + HA LEU 132 OK 99 99 100 100 2.7-4.4 9685/4511=80, 9667=70...(15) QG1 VAL 80 + HA LEU 132 OK 76 76 100 100 1.8-3.2 2.1/8748=88...(26) QD1 LEU 79 + HA LEU 132 OK 67 92 80 91 2.9-6.5 10420/4511=37...(16) QD2 LEU 95 - HA LEU 26 poor 10 49 20 - 3.2-8.7 QD2 LEU 126 - HA LEU 132 far 0 76 0 - 5.9-11.3 QD2 LEU 72 - HA LEU 26 far 0 54 0 - 6.3-9.2 QG2 THR 74 - HA LEU 132 far 0 90 0 - 6.5-10.3 QD1 LEU 72 - HA LEU 26 far 0 48 0 - 6.6-10.3 QG2 VAL 73 - HA LEU 132 far 0 97 0 - 7.9-9.0 QD2 LEU 108 - HA LEU 26 far 0 33 0 - 8.2-14.5 QD1 LEU 108 - HA LEU 26 far 0 41 0 - 8.7-13.6 QG2 THR 74 - HA LYS 34 far 0 58 0 - 8.9-17.1 QG2 VAL 73 - HA LEU 26 far 0 51 0 - 9.2-13.0 QD2 LEU 108 - HA LEU 132 far 0 71 0 - 9.3-12.2 QD2 LEU 95 - HA LYS 34 far 0 62 0 - 9.4-13.7 QD2 LEU 72 - HA LYS 34 far 0 68 0 - 9.4-14.6 QG2 THR 74 - HA LEU 26 far 0 45 0 - 9.4-14.9 QD1 LEU 72 - HA LYS 34 far 0 60 0 - 9.7-16.3 QD2 LEU 126 - HA LYS 34 far 0 46 0 - 9.7-20.8 QD1 LEU 108 - HA LEU 132 far 0 85 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10293 from aliabs.peaks (3.99, 0.41, 25.33 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 1.7-3.6 3686/9330=72...(20) HA LYS 114 + QD2 LEU 132 OK 40 99 50 81 5.1-7.5 3690/10301=26...(11) HB3 SER 127 - QD2 LEU 132 far 15 100 15 - 5.1-8.3 HA GLU 122 - QD2 LEU 132 far 0 87 0 - 6.5-10.9 HA LEU 69 - QD2 LEU 132 far 0 93 0 - 8.1-10.4 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 10294 from aliabs.peaks (6.56, 0.60, 23.67 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.80: QE TYR 117 + QD1 LEU 132 OK 80 100 80 100 3.4-7.4 9571/2.1=97, 4733=97...(11) Violated in 4 structures by 0.36 A. Peak 10295 from aliabs.peaks (7.17, 0.60, 23.67 ppm; 5.51 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 115 - QD1 LEU 132 far 0 99 0 - 8.3-10.9 Violated in 20 structures by 3.92 A. Peak 10296 from aliabs.peaks (0.80, 1.26, 40.08 ppm; 5.08 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 80 + HB2 LEU 132 OK 97 97 100 100 3.6-5.5 2.1/8754=99, ~9987=78...(46) QD1 LEU 79 + HB2 LEU 132 OK 95 100 95 100 2.7-6.6 ~8738=61, ~8738=60...(28) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 3.4-4.3 10467=72, 9685/3.2=70...(31) QG2 THR 74 - HB2 LEU 132 far 15 100 15 - 5.4-10.8 QD2 LEU 126 - HB2 LEU 132 far 15 97 15 - 5.5-10.1 QG2 VAL 73 - HB2 LEU 132 far 0 73 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 10297 from aliabs.peaks (0.78, 0.60, 23.67 ppm; 2.92 A): 3 out of 11 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 100 100 100 100 1.4-2.0 9685=98, 9686/2.1=57...(35) QD1 LEU 79 + QD1 LEU 132 OK 83 87 100 96 1.6-3.5 ~8738=26, ~8738=26...(34) QG1 VAL 80 + QD1 LEU 132 OK 68 68 100 100 2.4-4.3 2.1/8755=63...(36) QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 4.8-6.4 QD2 LEU 126 - QD1 LEU 132 far 0 68 0 - 5.3-9.8 QD2 LEU 108 - QD1 LEU 132 far 0 78 0 - 5.8-8.3 QG2 THR 74 - QD1 LEU 132 far 0 85 0 - 6.0-8.4 QD1 LEU 108 - QD1 LEU 132 far 0 90 0 - 6.2-9.1 QD2 LEU 95 - QD1 LEU 132 far 0 90 0 - 7.4-12.1 QD2 LEU 72 - QD1 LEU 132 far 0 97 0 - 8.8-11.6 QD1 LEU 72 - QD1 LEU 132 far 0 97 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 10298 from aliabs.peaks (1.53, 0.60, 23.67 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.2-3.5 9628=100, 10317/10004=62...(30) HB3 LEU 79 + QD1 LEU 132 OK 83 93 90 98 2.0-5.1 3.1/10420=28, ~8738=25...(36) HG2 ARG 109 - QD1 LEU 132 far 7 65 10 - 3.6-7.1 HG3 LYS 85 - QD1 LEU 132 far 0 99 0 - 7.4-9.9 HD2 LYS 76 - QD1 LEU 132 far 0 98 0 - 7.5-12.2 HG3 LYS 76 - QD1 LEU 132 far 0 100 0 - 8.5-10.8 HB2 GLU 122 - QD1 LEU 132 far 0 99 0 - 9.1-13.7 HB2 LYS 123 - QD1 LEU 132 far 0 81 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 10299 from aliabs.peaks (1.67, 0.60, 23.67 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HG13 ILE 136 + QD1 LEU 132 OK 100 100 100 100 1.8-3.6 2.1/9685=94, 9684=84...(33) HG2 ARG 140 - QD1 LEU 132 far 0 92 0 - 6.6-7.4 HB2 ARG 145 - QD1 LEU 132 far 0 100 0 - 6.9-17.4 HB2 LYS 114 - QD1 LEU 132 far 0 85 0 - 7.4-9.8 HG2 ARG 124 - QD1 LEU 132 far 0 92 0 - 7.5-11.7 HB2 LEU 95 - QD1 LEU 132 far 0 100 0 - 8.2-16.1 Violated in 0 structures by 0.00 A. Peak 10300 from aliabs.peaks (1.82, 0.60, 23.67 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.93: HB VAL 80 + QD1 LEU 132 OK 93 98 95 100 4.0-5.7 2.1/8755=96, 3.0/9983=57...(31) HB3 ARG 145 - QD1 LEU 132 far 0 63 0 - 6.2-18.2 HD3 LYS 86 - QD1 LEU 132 far 0 85 0 - 7.5-9.7 HB2 ARG 124 - QD1 LEU 132 far 0 99 0 - 7.9-11.9 HB3 LEU 72 - QD1 LEU 132 far 0 97 0 - 9.8-12.0 HG2 PRO 57 - QD1 LEU 132 far 0 83 0 - 9.9-12.6 Violated in 16 structures by 0.42 A. Peak 10301 from aliabs.peaks (2.19, 0.41, 25.33 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB2 MET 113 + QD2 LEU 132 OK 100 100 100 100 1.5-4.8 3724/9330=93...(24) HG2 PRO 129 - QD2 LEU 132 far 0 93 0 - 6.1-8.6 HB2 MET 46 - QD2 LEU 132 far 0 100 0 - 6.3-9.3 HB3 PRO 57 - QD2 LEU 132 far 0 100 0 - 9.5-14.1 Violated in 4 structures by 0.04 A. Peak 10302 from aliabs.peaks (0.77, 1.38, 26.96 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 136 + HG LEU 132 OK 100 100 100 100 1.6-3.4 9685/2.1=91, 9686/2.1=84...(34) QD1 LEU 79 + HG LEU 132 OK 56 63 90 99 3.4-5.8 ~8738=46, ~8738=45...(24) QG2 VAL 73 - HG LEU 132 far 0 100 0 - 7.3-9.2 QD2 LEU 108 - HG LEU 132 far 0 96 0 - 7.6-11.6 QG2 THR 74 - HG LEU 132 far 0 60 0 - 7.7-11.4 QD1 ILE 136 - HG2 ARG 49 far 0 56 0 - 7.9-12.2 QD1 LEU 108 - HG LEU 132 far 0 99 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 10303 from aliabs.peaks (1.88, 2.42, 33.16 ppm; 3.50 A): 2 out of 17 assignments used, quality = 0.86: HB3 LYS 48 + HG3 GLN 47 OK 71 98 75 96 3.8-6.5 11664/3.0=37...(23) HB3 LYS 48 + HG2 GLN 47 OK 52 98 55 96 3.6-5.9 11664/3.0=37...(23) HB2 LYS 48 - HG2 GLN 47 poor 19 95 20 - 4.6-6.6 HB3 GLU 28 - HG3 GLN 25 poor 17 37 45 - 1.7-8.9 HB2 LYS 48 - HG3 GLN 47 far 14 95 15 - 4.7-6.0 HB2 LYS 36 - HG3 GLN 25 far 3 53 5 - 2.7-14.5 HB3 LYS 24 - HG3 GLN 25 far 2 40 5 - 4.5-8.2 HB2 GLN 62 - HG3 GLN 25 far 0 41 0 - 5.6-12.9 HB3 LEU 69 - HG3 GLN 25 far 0 30 0 - 6.2-14.8 HG LEU 69 - HG3 GLN 25 far 0 40 0 - 6.3-15.2 HB3 ARG 140 - HG3 GLN 133 far 0 95 0 - 6.4-10.7 HB3 GLN 111 - HG3 GLN 25 far 0 40 0 - 7.2-16.0 HB3 ARG 140 - HG2 GLN 133 far 0 94 0 - 7.4-11.8 HB3 ARG 141 - HG3 GLN 133 far 0 98 0 - 8.7-12.4 HB2 ARG 144 - HG3 GLN 133 far 0 99 0 - 9.4-16.9 HB3 LYS 48 - HG2 GLN 133 far 0 100 0 - 9.9-16.2 HB3 ARG 141 - HG2 GLN 133 far 0 98 0 - 10.0-13.4 Violated in 19 structures by 0.51 A. Peak 10304 from aliabs.peaks (1.62, 2.42, 33.16 ppm; 4.14 A): 2 out of 15 assignments used, quality = 0.98: HG3 LYS 48 + HG3 GLN 47 OK 87 99 90 98 2.9-6.5 1183/4.9=43...(21) HG3 LYS 48 + HG2 GLN 47 OK 82 99 85 98 2.7-5.9 1183/4.9=43...(21) HB3 LEU 26 - HG3 GLN 25 poor 13 26 50 - 2.8-7.6 HD2 LYS 24 - HG3 GLN 25 far 7 49 15 - 5.0-9.9 HG3 ARG 49 - HG2 GLN 133 far 5 100 5 - 5.6-12.8 HG3 ARG 49 - HG3 GLN 47 far 0 99 0 - 6.2-8.1 HG3 ARG 49 - HG2 GLN 47 far 0 99 0 - 6.6-9.1 HG3 ARG 49 - HG3 GLN 133 far 0 100 0 - 6.6-13.7 HB3 LEU 64 - HG3 GLN 25 far 0 49 0 - 6.7-14.2 HG3 LYS 34 - HG3 GLN 25 far 0 49 0 - 7.2-15.5 HB2 LEU 97 - HG3 GLN 25 far 0 48 0 - 8.0-15.3 HG2 ARG 141 - HG3 GLN 133 far 0 97 0 - 9.3-15.0 HG LEU 108 - HG3 GLN 25 far 0 50 0 - 9.5-17.5 HG2 ARG 144 - HG3 GLN 133 far 0 92 0 - 9.7-16.6 HB2 LEU 79 - HG3 GLN 133 far 0 78 0 - 10.0-13.4 Violated in 4 structures by 0.13 A. Peak 10305 from aliabs.peaks (1.47, 2.42, 33.16 ppm; 3.96 A): 4 out of 12 assignments used, quality = 0.97: QB ALA 134 + HG3 GLN 133 OK 75 95 80 100 4.5-6.2 9638/2.9=58...(26) QB ALA 134 + HG2 GLN 133 OK 66 94 70 100 4.5-6.3 9638/2.9=58...(26) HG2 LYS 48 + HG3 GLN 47 OK 47 57 85 98 4.2-6.1 2.9/10303=40...(20) HG2 LYS 48 + HG2 GLN 47 OK 39 57 70 97 3.4-6.5 1.8/10304=34...(20) HB3 LEU 29 - HG3 GLN 25 poor 19 47 40 - 2.0-9.7 HB3 LEU 66 - HG3 GLN 25 poor 13 53 25 - 3.2-11.0 HG2 LYS 24 - HG3 GLN 25 far 0 29 0 - 5.7-10.1 HD3 LYS 114 - HG3 GLN 133 far 0 81 0 - 7.1-15.1 HD3 LYS 114 - HG2 GLN 133 far 0 80 0 - 7.6-16.0 HB3 LYS 114 - HG3 GLN 133 far 0 89 0 - 9.1-13.3 HB3 LYS 114 - HG2 GLN 47 far 0 86 0 - 9.2-13.6 HB3 LYS 114 - HG2 GLN 133 far 0 89 0 - 9.9-13.7 Violated in 6 structures by 0.06 A. Peak 10306 from aliabs.peaks (0.77, 2.42, 33.16 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 136 + HG3 GLN 133 OK 99 99 100 100 3.3-4.5 9618/4.0=59, 9671=48...(26) QD1 ILE 136 + HG2 GLN 133 OK 98 99 100 100 4.6-5.6 9618/4.0=59, 9671=45...(25) QD2 LEU 95 - HG3 GLN 25 far 4 26 15 - 4.4-9.5 QD2 LEU 72 - HG3 GLN 25 far 0 34 0 - 7.9-12.5 QD2 LEU 108 - HG3 GLN 25 far 0 50 0 - 8.2-16.1 QD1 LEU 108 - HG3 GLN 25 far 0 53 0 - 8.3-14.6 QD1 LEU 72 - HG3 GLN 25 far 0 54 0 - 8.5-13.7 QG2 VAL 73 - HG3 GLN 25 far 0 53 0 - 9.8-15.3 Violated in 2 structures by 0.01 A. Peak 10307 from aliabs.peaks (0.89, 2.42, 33.16 ppm; 5.03 A): 3 out of 14 assignments used, quality = 1.00: QG2 ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.4-5.2 9607/3.5=82, 9665/3.5=80...(26) QG2 ILE 136 + HG2 GLN 133 OK 100 100 100 100 5.5-6.5 9607/3.5=82, 9665/3.5=80...(25) QG2 ILE 56 + HG3 GLN 25 OK 27 54 65 77 2.4-10.0 11200/3.5=35, ~11199=29...(9) QG2 VAL 80 - HG3 GLN 133 far 14 93 15 - 5.9-7.5 QD1 LEU 64 - HG3 GLN 25 far 5 33 15 - 4.3-12.2 QG2 VAL 80 - HG2 GLN 133 far 5 93 5 - 6.4-8.1 QG2 ILE 83 - HG3 GLN 133 far 3 65 5 - 6.5-8.7 QD1 LEU 97 - HG3 GLN 25 far 3 53 5 - 6.1-13.0 HB2 LEU 64 - HG3 GLN 25 far 1 29 5 - 5.8-13.9 QG2 ILE 83 - HG2 GLN 133 far 0 65 0 - 7.8-10.0 HB3 LEU 42 - HG2 GLN 47 far 0 73 0 - 8.0-12.2 HB3 LEU 42 - HG3 GLN 47 far 0 73 0 - 8.0-12.0 HB3 LEU 42 - HG3 GLN 25 far 0 34 0 - 8.4-15.9 QD1 ILE 101 - HG3 GLN 25 far 0 54 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 10308 from aliabs.peaks (1.48, 2.14, 27.86 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 134 + HB3 GLN 133 OK 100 100 100 100 4.1-5.1 9638=93, 4575/4.5=71...(27) QB ALA 134 + HB2 GLN 133 OK 100 100 100 100 4.0-5.6 9638/1.8=95, 4575/4.5=71...(26) HD3 LYS 114 - HB2 GLN 133 far 0 99 0 - 6.3-13.7 HD3 LYS 114 - HB3 GLN 133 far 0 99 0 - 8.0-15.3 Violated in 0 structures by 0.00 A. Peak 10309 from aliabs.peaks (0.61, 2.42, 33.16 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 132 + HG3 GLN 133 OK 99 100 100 100 4.6-6.2 9620/4.0=65, 7683/4.5=63...(14) QD1 LEU 132 + HG2 GLN 133 OK 49 100 50 99 5.4-7.0 9620/4.0=65, 7683/4.5=63...(12) QD1 LEU 66 - HG3 GLN 25 poor 16 53 30 - 2.0-11.3 QG1 VAL 71 - HG3 GLN 25 far 0 47 0 - 9.3-13.5 Violated in 16 structures by 0.27 A. Peak 10310 from aliabs.peaks (0.40, 2.42, 33.16 ppm; 6.19 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 GLN 133 OK 97 97 100 100 4.7-7.3 7682/4.5=84, 9619/4.0=79...(12) QD2 LEU 132 + HG2 GLN 133 OK 92 97 95 100 5.5-7.9 7682/4.5=84, 9619/4.0=79...(12) Violated in 8 structures by 0.11 A. Peak 10311 from aliabs.peaks (1.38, 3.84, 58.15 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 132 + HA GLN 133 OK 100 100 100 100 2.8-4.3 7681/2.8=79, 2.1/9620=75...(18) HB2 ARG 109 - HA GLN 133 far 0 97 0 - 7.0-11.2 HB3 ARG 49 - HA GLN 133 far 0 92 0 - 7.2-11.3 HG2 ARG 49 - HA GLN 133 far 0 89 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 10312 from aliabs.peaks (1.36, 2.42, 33.16 ppm; 4.75 A): 2 out of 11 assignments used, quality = 0.87: HG LEU 132 + HG3 GLN 133 OK 80 87 95 97 4.0-6.4 7681/4.5=50...(11) HG LEU 132 + HG2 GLN 133 OK 37 87 45 96 5.2-7.1 7681/4.5=50...(11) HB3 ARG 49 - HG2 GLN 133 far 10 100 10 - 6.0-10.9 HB3 LEU 39 - HG3 GLN 25 poor 8 42 20 - 4.9-13.2 HB3 ARG 49 - HG3 GLN 133 far 5 100 5 - 5.6-11.9 HB2 LEU 69 - HG3 GLN 25 far 0 33 0 - 6.5-13.1 HB3 ARG 49 - HG3 GLN 47 far 0 98 0 - 6.8-7.9 HB3 ARG 49 - HG2 GLN 47 far 0 98 0 - 6.8-8.8 HB2 ARG 109 - HG3 GLN 133 far 0 57 0 - 8.2-12.9 QB ALA 60 - HG3 GLN 25 far 0 38 0 - 8.6-13.7 HB2 ARG 109 - HG2 GLN 133 far 0 57 0 - 9.9-14.5 Violated in 16 structures by 0.53 A. Peak 10314 from aliabs.peaks (2.96, 2.42, 33.16 ppm; 5.02 A): 5 out of 17 assignments used, quality = 1.00: HE3 LYS 48 + HG2 GLN 47 OK 84 97 100 87 2.7-5.9 3.6/10304=36...(10) HE2 LYS 48 + HG2 GLN 47 OK 81 99 95 87 3.1-6.7 3.6/10304=36...(10) HE2 LYS 48 + HG3 GLN 47 OK 79 99 90 89 2.7-8.2 3.6/10304=38...(10) HE3 LYS 48 + HG3 GLN 47 OK 78 97 90 89 2.0-7.0 3.6/10304=38...(10) HB3 TYR 27 + HG3 GLN 25 OK 21 45 65 73 3.1-8.0 ~11462=36, 11368/3.9=17...(13) HB3 PHE 67 - HG3 GLN 25 poor 16 54 30 - 4.3-9.1 HB3 ASN 130 - HG2 GLN 133 far 9 87 10 - 5.3-7.9 HB2 TYR 115 - HG3 GLN 47 far 5 99 5 - 6.5-13.2 HB2 ASP 30 - HG3 GLN 25 far 2 41 5 - 5.3-12.8 HB2 HIS 14 - HG3 GLN 25 far 2 38 5 - 5.4-17.3 HB3 ASN 130 - HG3 GLN 133 far 0 87 0 - 6.7-8.9 HB2 TYR 115 - HG2 GLN 47 far 0 99 0 - 7.4-12.0 HB2 TYR 115 - HG3 GLN 25 far 0 53 0 - 7.4-19.0 HE3 LYS 93 - HG3 GLN 25 far 0 46 0 - 7.8-18.6 HE2 LYS 93 - HG3 GLN 25 far 0 53 0 - 8.9-18.8 HB2 TYR 119 - HG2 GLN 47 far 0 86 0 - 9.1-14.9 HB2 TYR 119 - HG3 GLN 47 far 0 86 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 10315 from aliabs.peaks (3.25, 2.42, 33.16 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.91: HD2 PRO 52 + HG3 GLN 47 OK 77 90 85 100 3.8-7.3 10471/3.6=67, ~10678=41...(17) HD2 PRO 52 + HG2 GLN 47 OK 63 90 70 99 4.2-7.5 10471/3.6=67, ~10678=41...(17) HB2 TYR 112 - HG3 GLN 133 far 0 100 0 - 7.4-14.8 HB2 TYR 112 - HG2 GLN 133 far 0 100 0 - 8.6-16.0 HB2 TYR 112 - HG3 GLN 25 far 0 54 0 - 8.7-18.6 Violated in 9 structures by 0.30 A. Peak 10316 from aliabs.peaks (3.95, 2.42, 33.16 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: HA LYS 48 + HG3 GLN 47 OK 95 96 100 99 2.8-5.4 9821=41, 3.0/10303=38...(25) HA LYS 48 + HG2 GLN 47 OK 95 96 100 99 3.0-5.4 9821=41, 9821/1.8=33...(25) HA LEU 29 - HG3 GLN 25 poor 17 50 40 85 1.9-9.9 372/8066=26...(18) HA3 GLY 94 - HG3 GLN 25 far 0 53 0 - 7.1-15.3 HA TYR 112 - HG3 GLN 25 far 0 27 0 - 7.7-16.8 HD3 PRO 129 - HG3 GLN 133 far 0 99 0 - 8.4-12.9 HD3 PRO 129 - HG2 GLN 133 far 0 99 0 - 8.5-12.0 HA TYR 112 - HG3 GLN 133 far 0 63 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 10317 from aliabs.peaks (0.69, 1.54, 18.21 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + QB ALA 135 OK 99 99 100 100 2.8-4.3 10002=65, 2541/10017=59...(28) QD2 LEU 87 - QB ALA 135 far 0 73 0 - 5.9-10.0 HB3 LEU 116 - QB ALA 135 far 0 90 0 - 9.5-12.9 Violated in 18 structures by 0.53 A. Peak 10318 from aliabs.peaks (0.40, 1.54, 18.21 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 132 + QB ALA 135 OK 99 99 100 100 4.7-5.6 2.1/9628=93...(26) Violated in 20 structures by 1.03 A. Peak 10319 from aliabs.peaks (0.88, 1.54, 18.21 ppm; 2.60 A): 2 out of 4 assignments used, quality = 0.96: QG2 ILE 83 + QB ALA 135 OK 81 83 100 98 1.6-2.8 10017=62, 2.1/9643=38...(25) QG2 VAL 80 + QB ALA 135 OK 77 81 100 95 2.8-3.9 2.1/9627=47...(22) QG2 ILE 136 - QB ALA 135 far 0 98 0 - 4.9-5.1 QD1 LEU 64 - QB ALA 135 far 0 89 0 - 9.9-12.8 Violated in 1 structures by 0.00 A. Peak 10320 from aliabs.peaks (2.47, 1.54, 18.21 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.68: HG3 GLU 131 + QB ALA 135 OK 68 93 80 92 4.7-7.3 9561/4.0=47...(10) HB3 GLU 131 - QB ALA 135 far 15 100 15 - 6.1-7.4 Violated in 18 structures by 1.02 A. Peak 10321 from aliabs.peaks (1.87, 1.48, 17.85 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 140 - QB ALA 134 far 0 73 0 - 8.4-10.0 HB3 ARG 141 - QB ALA 134 far 0 83 0 - 8.4-9.7 HB2 ARG 144 - QB ALA 134 far 0 100 0 - 8.4-16.3 Violated in 20 structures by 4.08 A. Peak 10322 from aliabs.peaks (2.09, 1.48, 17.85 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLU 131 + QB ALA 134 OK 99 100 100 99 4.1-5.1 3.0/4574=80, 2.9/9639=60...(10) HG2 PRO 118 - QB ALA 134 far 0 83 0 - 7.2-12.0 HB2 PRO 129 - QB ALA 134 far 0 100 0 - 7.5-9.0 HD2 ARG 49 - QB ALA 134 far 0 100 0 - 9.5-13.5 Violated in 20 structures by 0.47 A. Peak 10323 from aliabs.peaks (2.69, 1.48, 17.85 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASP 137 + QB ALA 134 OK 100 100 100 100 4.3-5.0 1.8/9641=83, 4651/2.1=82...(13) HB2 ASN 84 - QB ALA 134 far 0 57 0 - 7.0-9.2 HB3 CYS 121 - QB ALA 134 far 0 92 0 - 8.7-13.0 Violated in 20 structures by 0.78 A. Peak 10324 from aliabs.peaks (2.95, 1.48, 17.85 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 130 - QB ALA 134 far 4 89 5 - 5.7-6.9 Violated in 20 structures by 2.23 A. Peak 10325 from aliabs.peaks (3.07, 1.54, 18.21 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.29: HE2 LYS 86 + QB ALA 135 OK 29 98 60 49 4.9-7.4 9743/9732=29...(7) HE3 LYS 86 - QB ALA 135 poor 17 97 40 43 5.3-8.3 9743/9732=27...(6) HA2 GLY 78 - QB ALA 135 far 0 99 0 - 7.0-9.9 HB3 TRP 88 - QB ALA 135 far 0 100 0 - 9.0-11.3 HD3 ARG 49 - QB ALA 135 far 0 100 0 - 9.7-15.6 Violated in 17 structures by 1.16 A. Peak 10326 from aliabs.peaks (4.46, 0.78, 13.00 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 137 + QD1 ILE 136 OK 97 97 100 100 5.2-5.9 9679/4617=88...(36) HA ASN 84 - QD1 ILE 136 far 0 65 0 - 6.6-9.9 Violated in 20 structures by 0.68 A. Peak 10327 from aliabs.peaks (3.84, 1.00, 28.66 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 133 + HG12 ILE 136 OK 100 100 100 100 3.7-5.0 9618/2.1=99, 9617/2.3=96...(17) HA THR 110 + HG12 ILE 136 OK 64 76 100 85 3.6-6.3 11127/10747=28...(12) HD2 PRO 118 - HG12 ILE 136 far 9 92 10 - 5.2-11.5 HB2 SER 127 - HG12 ILE 136 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 10328 from aliabs.peaks (3.84, 0.89, 16.73 ppm; 3.70 A): 5 out of 14 assignments used, quality = 1.00: HA GLN 133 + QG2 ILE 136 OK 100 100 100 100 3.5-4.1 9617=93, 9618/4617=68...(24) HA ALA 104 + QG2 ILE 101 OK 67 67 100 100 1.8-5.1 2.1/10181=47, 10199=34...(31) HA THR 110 + QG2 ILE 136 OK 57 76 100 74 2.3-4.1 9280/9332=26...(13) HA LEU 66 + QG2 ILE 56 OK 37 61 70 88 4.0-7.4 1907/9864=39...(14) HB2 SER 100 + QG2 ILE 101 OK 21 66 35 90 3.4-7.1 3307/9162=31...(20) HD2 PRO 118 - QG2 ILE 136 far 5 92 5 - 4.9-10.1 HA LYS 36 - QG2 ILE 56 far 0 44 0 - 5.4-12.4 HA ALA 104 - QG2 ILE 56 far 0 59 0 - 7.8-10.2 HA MET 68 - QG2 ILE 56 far 0 44 0 - 7.9-12.0 HA3 GLY 50 - QG2 ILE 136 far 0 87 0 - 8.0-13.6 HA THR 110 - QG2 ILE 56 far 0 39 0 - 9.0-11.1 HA THR 110 - QG2 ILE 101 far 0 45 0 - 9.7-13.6 HA ALA 104 - QG2 ILE 136 far 0 99 0 - 9.9-12.9 HB2 SER 127 - QG2 ILE 136 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10329 from aliabs.peaks (4.29, 0.89, 16.73 ppm; 5.05 A): 4 out of 11 assignments used, quality = 1.00: HA ARG 140 + QG2 ILE 136 OK 98 98 100 100 3.7-4.6 4708/11575=83...(15) HA ALA 135 + QG2 ILE 136 OK 73 73 100 100 6.1-6.1 3.6/4611=87, ~10964=73...(30) HA SER 138 + QG2 ILE 136 OK 65 87 75 100 6.2-6.7 3.6/9727=73, 4.9/9679=64...(19) HA SER 100 + QG2 ILE 101 OK 55 55 100 100 4.7-6.1 7184/4.0=70, 9162=58...(24) HA LEU 95 - QG2 ILE 56 poor 14 55 25 - 5.5-12.4 HB THR 99 - QG2 ILE 101 poor 13 54 25 - 5.9-8.2 HA ARG 89 - QG2 ILE 101 far 6 55 10 - 6.3-9.9 HA PRO 118 - QG2 ILE 136 far 0 97 0 - 6.8-11.1 HA ARG 49 - QG2 ILE 136 far 0 87 0 - 7.5-13.6 HA LEU 95 - QG2 ILE 101 far 0 63 0 - 8.4-12.4 HA ARG 140 - QG2 ILE 101 far 0 65 0 - 9.0-17.3 Violated in 0 structures by 0.00 A. Peak 10331 from aliabs.peaks (3.98, 0.89, 16.73 ppm; 5.83 A): 8 out of 22 assignments used, quality = 1.00: HB2 SER 138 + QG2 ILE 136 OK 95 96 100 100 6.2-7.2 4.7/9727=74, 4.0/9702=62...(16) HB3 SER 138 + QG2 ILE 136 OK 94 95 100 100 5.7-6.6 10475/4618=85...(17) HA MET 113 + QG2 ILE 136 OK 94 95 100 100 4.4-7.2 3686/11044=73...(14) HA LYS 114 + QG2 ILE 136 OK 50 92 75 73 2.3-7.7 10332/4617=28...(9) HB3 SER 103 + QG2 ILE 101 OK 39 47 90 91 3.7-7.7 4.6/9193=35, ~9179=24...(19) HA ALA 60 + QG2 ILE 101 OK 38 38 100 100 2.7-6.3 ~10177=82, ~9851=62...(19) HB3 SER 100 + QG2 ILE 101 OK 38 38 100 99 4.8-6.9 3.0/9162=64, 4.5/3336=57...(16) HB2 SER 103 + QG2 ILE 101 OK 27 38 90 80 3.4-7.9 4.6/9193=35, 9179/3.1=24...(13) HA3 GLY 143 - QG2 ILE 136 poor 15 76 20 - 6.9-11.2 HA PHE 106 - QG2 ILE 101 poor 13 33 40 - 6.4-9.8 HA PHE 106 - QG2 ILE 136 poor 12 57 65 33 4.5-9.6 10744/10333=17...(5) HA LEU 69 - QG2 ILE 56 far 4 39 10 - 7.2-10.1 HA3 GLY 94 - QG2 ILE 56 far 2 33 5 - 6.0-14.6 HB3 SER 103 - QG2 ILE 136 far 0 78 0 - 7.6-14.2 HB2 SER 103 - QG2 ILE 136 far 0 65 0 - 8.1-13.2 HA ALA 60 - QG2 ILE 56 far 0 33 0 - 8.2-10.7 HA LYS 114 - QG2 ILE 56 far 0 51 0 - 8.5-11.1 HA MET 113 - QG2 ILE 56 far 0 53 0 - 8.9-11.7 HB2 SER 103 - QG2 ILE 56 far 0 33 0 - 9.4-13.9 HA3 GLY 94 - QG2 ILE 101 far 0 38 0 - 9.4-13.7 HB3 SER 103 - QG2 ILE 56 far 0 41 0 - 9.9-14.9 HA LEU 69 - QG2 ILE 101 far 0 45 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 10332 from aliabs.peaks (3.99, 0.78, 13.00 ppm; 4.65 A): 2 out of 8 assignments used, quality = 0.98: HA MET 113 + QD1 ILE 136 OK 96 97 100 99 3.5-5.0 3686/9331=71...(19) HA LYS 114 + QD1 ILE 136 OK 40 96 60 70 4.3-6.9 3723/9331=23...(12) HB3 SER 138 - QD1 ILE 136 far 5 97 5 - 6.0-7.9 HB2 SER 138 - QD1 ILE 136 far 0 98 0 - 6.7-8.9 HB3 SER 127 - QD1 ILE 136 far 0 99 0 - 7.9-10.0 HA LEU 69 - QD1 ILE 136 far 0 83 0 - 9.1-11.4 HB3 SER 103 - QD1 ILE 136 far 0 71 0 - 9.1-14.7 HB2 SER 103 - QD1 ILE 136 far 0 73 0 - 9.6-13.6 Violated in 2 structures by 0.02 A. Peak 10333 from aliabs.peaks (3.33, 0.89, 16.73 ppm; 5.32 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 109 + QG2 ILE 136 OK 100 100 100 100 2.2-6.0 9668/4617=95...(25) HB2 TRP 88 - QG2 ILE 101 far 9 59 15 - 6.4-10.4 HB3 PHE 38 - QG2 ILE 56 far 0 51 0 - 7.8-11.5 HB2 TRP 88 - QG2 ILE 136 far 0 93 0 - 8.9-12.9 HD3 ARG 109 - QG2 ILE 101 far 0 68 0 - 9.1-14.2 HD2 ARG 124 - QG2 ILE 56 far 0 53 0 - 9.8-16.6 Violated in 1 structures by 0.04 A. Peak 10334 from aliabs.peaks (3.23, 0.89, 16.73 ppm; 3.63 A): 2 out of 14 assignments used, quality = 1.00: HD3 ARG 140 + QG2 ILE 136 OK 93 93 100 100 2.0-3.5 2.9/11575=53...(50) HD2 ARG 140 + QG2 ILE 136 OK 93 93 100 100 1.8-3.5 2.9/11575=53...(38) HD2 ARG 55 - QG2 ILE 56 poor 6 30 20 - 4.6-8.3 HB3 TYR 117 - QG2 ILE 136 far 0 92 0 - 5.2-9.1 HB2 TYR 112 - QG2 ILE 136 far 0 76 0 - 5.6-9.1 HB2 TYR 112 - QG2 ILE 56 far 0 39 0 - 5.7-9.5 HD2 ARG 141 - QG2 ILE 136 far 0 63 0 - 6.2-9.5 HD2 ARG 89 - QG2 ILE 101 far 0 54 0 - 6.4-11.3 HD3 ARG 141 - QG2 ILE 136 far 0 73 0 - 6.4-9.6 HD3 ARG 89 - QG2 ILE 101 far 0 68 0 - 7.7-11.7 HG3 MET 46 - QG2 ILE 136 far 0 90 0 - 8.0-13.5 HG3 MET 46 - QG2 ILE 56 far 0 50 0 - 8.1-11.4 HB2 TYR 112 - QG2 ILE 101 far 0 45 0 - 9.1-14.2 HD3 ARG 140 - QG2 ILE 101 far 0 59 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 10335 from aliabs.peaks (3.10, 0.89, 16.73 ppm; 4.53 A): 2 out of 18 assignments used, quality = 0.95: HD2 ARG 109 + QG2 ILE 136 OK 93 98 95 100 1.9-6.1 9669/4617=67...(28) HA ALA 105 + QG2 ILE 101 OK 21 69 35 89 5.7-8.9 9198/10181=33...(14) HB3 ASN 96 - QG2 ILE 56 poor 16 53 30 - 4.5-11.4 HB3 PHE 106 - QG2 ILE 136 far 8 85 10 - 5.0-10.0 HB3 ASN 96 - QG2 ILE 101 far 6 61 10 - 3.9-11.6 HB3 PHE 106 - QG2 ILE 101 far 5 52 10 - 6.0-9.8 HB3 HIS 10 - QG2 ILE 101 far 5 50 10 - 2.4-21.8 HD3 ARG 49 - QG2 ILE 136 far 3 68 5 - 5.1-14.2 HD2 ARG 145 - QG2 ILE 136 lone 0 96 25 2 2.7-14.0 HD3 ARG 145 - QG2 ILE 136 lone 0 95 25 1 3.2-14.3 HA VAL 80 - QG2 ILE 136 far 0 63 0 - 6.3-8.4 HD2 ARG 145 - QG2 ILE 101 far 0 62 0 - 6.5-24.2 HA ALA 105 - QG2 ILE 136 far 0 100 0 - 7.2-12.1 HD2 ARG 145 - QG2 ILE 56 far 0 54 0 - 7.3-23.4 HD3 ARG 145 - QG2 ILE 101 far 0 61 0 - 7.5-24.8 HD3 ARG 145 - QG2 ILE 56 far 0 53 0 - 8.0-23.9 HD2 ARG 109 - QG2 ILE 101 far 0 65 0 - 8.6-14.1 HA TYR 119 - QG2 ILE 136 far 0 100 0 - 9.7-13.7 Violated in 3 structures by 0.10 A. Peak 10336 from aliabs.peaks (2.81, 0.89, 16.73 ppm; 4.00 A): 3 out of 12 assignments used, quality = 1.00: HB3 ASN 139 + QG2 ILE 136 OK 99 100 100 99 3.2-4.9 4695/4612=45...(29) HB2 ASN 139 + QG2 ILE 136 OK 80 81 100 99 2.8-5.3 4.0/9727=44...(29) HE3 LYS 114 + QG2 ILE 136 OK 24 95 45 56 2.3-9.2 10752/4617=22...(12) HG3 GLN 111 - QG2 ILE 56 poor 14 41 35 - 3.9-7.4 HE3 LYS 114 - QG2 ILE 56 far 0 53 0 - 5.7-12.5 HG3 GLN 111 - QG2 ILE 101 far 0 47 0 - 6.6-10.5 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 6.7-10.0 HB2 ASP 40 - QG2 ILE 56 far 0 44 0 - 7.5-14.6 HB3 ASN 84 - QG2 ILE 136 far 0 93 0 - 8.6-11.2 HB3 TYR 119 - QG2 ILE 136 far 0 71 0 - 8.7-13.4 HB2 ASN 139 - QG2 ILE 101 far 0 49 0 - 9.3-15.7 HB2 ASN 130 - QG2 ILE 136 far 0 90 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10337 from aliabs.peaks (2.41, 0.89, 16.73 ppm; 4.84 A): 5 out of 16 assignments used, quality = 1.00: HG3 GLN 133 + QG2 ILE 136 OK 97 97 100 100 4.4-5.2 3.5/9607=78, 3.5/9665=76...(26) HG2 GLN 133 + QG2 ILE 136 OK 87 97 90 100 5.5-6.5 3.5/9607=78, 3.5/9665=76...(24) HG2 MET 59 + QG2 ILE 101 OK 59 62 95 100 2.5-6.5 9181/3.1=42, ~9181=28...(48) HG3 MET 59 + QG2 ILE 101 OK 52 65 80 100 2.0-7.0 9181/3.1=36, ~9181=31...(48) HG3 GLN 25 + QG2 ILE 56 OK 25 57 65 68 2.4-10.0 ~11199=26, 3.5/11200=20...(8) HG3 MET 59 - QG2 ILE 56 poor 17 57 60 49 3.7-7.8 8374/1846=17...(14) HG2 MET 59 - QG2 ILE 56 poor 14 54 55 47 4.6-8.4 8374/1846=17...(12) QE MET 46 - QG2 ILE 136 far 10 96 10 - 4.2-10.4 HB3 PRO 118 - QG2 ILE 136 far 5 100 5 - 6.3-12.6 QE MET 46 - QG2 ILE 56 far 3 54 5 - 5.1-9.1 HG2 MET 68 - QG2 ILE 56 far 0 42 0 - 7.2-11.9 HG2 MET 46 - QG2 ILE 136 far 0 97 0 - 8.0-13.3 HG2 MET 46 - QG2 ILE 56 far 0 56 0 - 8.3-11.9 HB ILE 91 - QG2 ILE 101 far 0 68 0 - 8.5-11.7 HB ILE 91 - QG2 ILE 56 far 0 60 0 - 9.3-11.7 HG3 GLU 37 - QG2 ILE 56 far 0 33 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 10338 from aliabs.peaks (1.37, 0.89, 16.73 ppm; 4.33 A): 2 out of 10 assignments used, quality = 0.97: HG LEU 132 + QG2 ILE 136 OK 94 99 95 100 4.3-6.2 2.1/9683=87...(40) HB2 ARG 109 + QG2 ILE 136 OK 59 83 80 90 2.3-7.5 3.6/10335=42...(15) HB2 LEU 69 - QG2 ILE 56 poor 15 52 50 57 5.1-8.5 10625/1846=25, ~10918=10...(16) HB3 LEU 39 - QG2 ILE 56 poor 15 59 25 - 5.4-9.1 HB3 ARG 49 - QG2 ILE 136 far 5 100 5 - 5.3-11.6 HG2 ARG 49 - QG2 ILE 136 far 0 65 0 - 7.1-13.9 HB VAL 82 - QG2 ILE 136 far 0 78 0 - 7.7-10.7 HB2 ARG 109 - QG2 ILE 101 far 0 50 0 - 8.3-13.1 HB2 LEU 69 - QG2 ILE 101 far 0 59 0 - 9.2-13.3 HG2 LYS 86 - QG2 ILE 136 far 0 81 0 - 9.3-12.8 Violated in 11 structures by 0.23 A. Peak 10339 from aliabs.peaks (1.54, 1.00, 28.66 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 135 + HG12 ILE 136 OK 99 99 100 100 3.1-4.6 10964=98, 9689/2.1=88...(20) HG2 ARG 109 + HG12 ILE 136 OK 35 89 40 100 3.0-7.0 ~9669=42, ~9668=40...(31) HG2 ARG 145 - HG12 ILE 136 far 4 81 5 - 4.6-19.3 HB3 LEU 79 - HG12 ILE 136 far 0 100 0 - 5.8-9.5 HG3 ARG 145 - HG12 ILE 136 far 0 81 0 - 5.8-18.6 HG3 LYS 85 - HG12 ILE 136 far 0 90 0 - 9.2-13.4 Violated in 1 structures by 0.02 A. Peak 10340 from aliabs.peaks (1.26, 0.78, 13.00 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 3.4-4.3 3.2/9685=70, 3.2/9686=64...(30) Violated in 15 structures by 0.16 A. Peak 10341 from aliabs.peaks (1.99, 0.78, 13.00 ppm; 2.75 A): 1 out of 5 assignments used, quality = 0.93: QE MET 113 + QD1 ILE 136 OK 93 93 100 99 1.5-3.2 9331=88, 9329/9685=40...(24) HB2 GLN 111 - QD1 ILE 136 far 0 100 0 - 6.4-10.5 QE MET 59 - QD1 ILE 136 far 0 87 0 - 8.6-12.0 HG3 GLU 122 - QD1 ILE 136 far 0 76 0 - 8.7-13.2 HB3 ARG 124 - QD1 ILE 136 far 0 100 0 - 9.5-12.6 Violated in 5 structures by 0.07 A. Peak 10342 from aliabs.peaks (0.60, 1.00, 28.66 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HG12 ILE 136 OK 100 100 100 100 1.7-3.6 10422/1.8=100...(35) QD1 LEU 66 - HG12 ILE 136 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 10343 from aliabs.peaks (0.78, 4.47, 56.38 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 136 + HA ASP 137 OK 99 99 100 100 5.2-5.9 4617/9679=97, 10326=94...(36) QG1 VAL 80 - HA ASP 137 far 0 73 0 - 8.1-9.8 QD1 LEU 79 - HA ASP 137 far 0 90 0 - 9.3-11.1 Violated in 19 structures by 0.41 A. Peak 10344 from aliabs.peaks (1.83, 4.27, 60.21 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.90: HB2 ARG 141 + HA SER 138 OK 90 96 95 99 4.0-5.5 1.8/9717=80...(13) Violated in 20 structures by 0.68 A. Peak 10345 from aliabs.peaks (1.70, 4.27, 60.21 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.68: HG3 ARG 141 + HA SER 138 OK 68 81 85 100 2.7-6.3 2.8/9717=79...(13) HB3 ARG 144 - HA SER 138 far 7 68 10 - 3.7-12.4 HD2 LYS 86 - HA SER 138 far 0 100 0 - 9.1-13.9 HB3 ARG 109 - HA SER 138 far 0 87 0 - 9.9-13.0 Violated in 14 structures by 0.44 A. Peak 10346 from aliabs.peaks (1.67, 2.69, 40.38 ppm; 5.69 A): 3 out of 4 assignments used, quality = 0.98: HG2 ARG 140 + HB2 ASP 137 OK 93 93 100 100 4.2-6.9 9704/4645=73, ~9703=73...(25) HG13 ILE 136 + HB2 ASP 137 OK 50 100 50 100 6.1-7.8 4634/7767=88...(24) HG3 ARG 141 + HB2 ASP 137 OK 43 93 50 92 5.0-9.7 10468/9716=60, ~4722=23...(11) HB2 ARG 145 - HB2 ASP 137 far 0 100 0 - 7.9-15.8 Violated in 9 structures by 0.06 A. Peak 10347 from aliabs.peaks (3.19, 4.00, 62.89 ppm; 5.04 A): 3 out of 17 assignments used, quality = 0.83: HD2 ARG 141 + HB2 SER 138 OK 57 97 60 99 4.2-9.1 9715/3.0=46, ~10345=42...(22) HD2 ARG 141 + HB3 SER 138 OK 48 96 50 99 4.8-9.8 9715/3.0=46, ~10345=42...(22) HD3 ARG 141 + HB2 SER 138 OK 23 92 25 99 5.3-8.6 ~10345=42, ~10468=41...(20) HD3 ARG 141 - HB3 SER 138 poor 18 92 20 - 5.4-9.3 HD2 ARG 144 - HB2 SER 138 lone 4 99 45 9 2.3-16.9 ~9718=2, 3.0/11614=1...(6) HD2 ARG 144 - HB3 SER 138 lone 4 99 45 8 3.6-16.9 ~9718=2, 3.0/11614=2...(5) HD3 ARG 144 - HB2 SER 138 lone 3 100 30 10 2.9-16.9 ~9718=2, 3.0/11614=1...(5) HD3 ARG 144 - HB2 SER 103 far 2 48 5 - 6.3-21.6 HD3 ARG 144 - HB3 SER 138 lone 2 100 25 9 4.3-17.0 ~9718=2, 3.0/11614=2...(4) HD2 ARG 144 - HB2 SER 103 far 0 46 0 - 7.6-21.9 HD3 ARG 140 - HB2 SER 103 far 0 28 0 - 8.3-19.9 HD2 ARG 140 - HB3 SER 138 far 0 71 0 - 8.4-9.4 HD3 ARG 140 - HB3 SER 138 far 0 71 0 - 8.4-9.6 HB2 TRP 17 - HB3 SER 100 far 0 37 0 - 8.7-22.6 HD2 ARG 140 - HB2 SER 138 far 0 71 0 - 9.1-10.0 HD3 ARG 140 - HB2 SER 138 far 0 71 0 - 9.2-10.2 HD2 ARG 140 - HB2 SER 103 far 0 28 0 - 9.7-18.8 Violated in 12 structures by 0.66 A. Peak 10348 from aliabs.peaks (2.78, 4.27, 60.21 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.88: HB3 ASP 137 + HA SER 138 OK 71 71 100 100 4.0-5.6 1.8/9716=92...(13) HB3 ASN 139 + HA SER 138 OK 57 83 70 99 5.7-6.6 3.0/10350=74, ~10484=42...(13) HE2 LYS 114 - HA SER 138 far 0 83 0 - 7.8-17.5 HB3 ASN 84 - HA SER 138 far 0 98 0 - 8.7-14.3 Violated in 4 structures by 0.03 A. Peak 10349 from aliabs.peaks (4.45, 4.27, 60.21 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 137 + HA SER 138 OK 76 76 100 100 4.8-4.9 4.9=73, 7777/2.9=65...(22) HA ASN 84 - HA SER 138 far 0 93 0 - 7.3-12.9 Violated in 20 structures by 0.38 A. Peak 10350 from aliabs.peaks (4.64, 4.27, 60.21 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.6-4.7 4.8=90, 10484/2.9=64...(18) Violated in 13 structures by 0.01 A. Peak 10351 from aliabs.peaks (4.65, 2.69, 40.38 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: HA ASN 139 + HB2 ASP 137 OK 90 100 90 100 7.4-8.3 10484/7778=96, ~7789=78...(8) Violated in 20 structures by 1.21 A. Peak 10352 from aliabs.peaks (3.72, 4.01, 62.85 ppm; 3.90 A): 2 out of 9 assignments used, quality = 0.74: HA ILE 136 + HB3 SER 138 OK 61 71 95 90 4.6-5.7 3.6/10475=39...(16) HA THR 107 + HB2 SER 103 OK 32 72 65 67 4.0-6.9 3.0/7258=32, 3448=28...(5) HA2 GLY 15 - HA VAL 63 poor 16 69 45 53 4.1-8.6 8285/8284=22, ~8358=14...(7) HA3 GLY 15 - HA VAL 63 poor 14 47 30 - 4.7-10.0 HA ILE 136 - HB2 SER 138 far 3 68 5 - 5.2-6.4 QA GLY 2 - HB3 SER 100 far 3 63 5 - 4.9-35.3 HA LEU 108 - HA VAL 63 far 0 82 0 - 7.2-10.9 HA LEU 108 - HB2 SER 103 far 0 66 0 - 7.5-9.9 HA THR 107 - HA VAL 63 far 0 88 0 - 8.7-12.5 Violated in 20 structures by 0.47 A. Peak 10353 from aliabs.peaks (3.71, 4.47, 56.38 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.8-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 10354 from aliabs.peaks (4.27, 4.65, 54.54 ppm; 4.32 A): 2 out of 8 assignments used, quality = 1.00: HA SER 138 + HA ASN 139 OK 100 100 100 100 4.6-4.7 10350=76, 2.9/10484=57...(18) HA ARG 140 + HA ASN 139 OK 73 73 100 100 4.7-4.9 2.9/7818=81, 4.9=70...(17) HA GLU 142 - HA ASN 139 poor 16 78 20 - 3.4-6.4 HA ALA 135 - HA ASN 139 far 0 98 0 - 6.1-8.3 HB THR 99 - HA LEU 87 far 0 46 0 - 7.0-14.7 HA3 GLY 78 - HA ARG 124 far 0 46 0 - 8.3-11.8 HB THR 92 - HA LEU 87 far 0 33 0 - 9.5-10.5 HA PRO 118 - HA ARG 124 far 0 27 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10355 from aliabs.peaks (3.99, 4.65, 54.54 ppm; 4.36 A): 2 out of 10 assignments used, quality = 1.00: HB2 SER 138 + HA ASN 139 OK 100 100 100 100 4.1-5.6 3.0/10350=54, 10486=47...(20) HB3 SER 138 + HA ASN 139 OK 100 100 100 100 4.0-5.0 3.0/10350=54, 10486=52...(19) HA GLU 122 - HA ARG 124 far 0 38 0 - 6.7-7.7 HA GLU 75 - HA ARG 124 far 0 43 0 - 7.4-11.7 HA LYS 114 - HA ASN 139 far 0 99 0 - 8.0-16.5 HB2 SER 103 - HA ASN 139 far 0 87 0 - 8.9-14.2 HB2 SER 103 - HA LEU 87 far 0 35 0 - 8.9-14.8 HB3 SER 127 - HA ARG 124 far 0 49 0 - 9.5-12.1 HA LEU 69 - HA ARG 124 far 0 42 0 - 9.5-13.5 HA LEU 69 - HA LEU 87 far 0 39 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 10356 from aliabs.peaks (3.70, 4.65, 54.54 ppm; 5.79 A): 2 out of 6 assignments used, quality = 1.00: HA ILE 136 + HA ASN 139 OK 100 100 100 100 5.3-5.8 7787/3.0=95, 4687/3.0=87...(18) HB THR 74 + HA ARG 124 OK 34 44 80 98 4.9-8.9 9492/10342=63, ~9481=33...(13) HA ILE 83 - HA ASN 139 far 9 63 15 - 7.1-12.2 HA ILE 91 - HA LEU 87 far 6 42 15 - 6.7-8.8 HA ILE 83 - HA LEU 87 far 2 23 10 - 6.9-8.3 HA THR 107 - HA ASN 139 far 0 98 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 10357 from aliabs.peaks (4.43, 4.65, 54.54 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 84 - HA ASN 139 far 10 100 10 - 4.8-13.4 HA ASN 84 - HA LEU 87 far 0 46 0 - 9.1-9.8 Violated in 20 structures by 2.95 A. Peak 10358 from aliabs.peaks (2.10, 4.65, 54.54 ppm; 4.39 A): 1 out of 8 assignments used, quality = 0.94: HB3 GLU 142 + HA ASN 139 OK 94 99 95 99 3.9-6.1 10507=88, 1.8/10378=81...(5) HB VAL 73 - HA ARG 124 far 0 39 0 - 7.1-12.0 HG2 GLU 122 - HA ARG 124 far 0 46 0 - 7.1-9.5 HG2 PRO 33 - HA ARG 124 far 0 49 0 - 7.4-26.4 HB2 GLU 75 - HA ARG 124 far 0 27 0 - 8.4-12.4 HG3 PRO 33 - HA ARG 124 far 0 41 0 - 8.7-27.4 HB VAL 73 - HA LEU 87 far 0 36 0 - 9.4-11.1 HB2 LEU 26 - HA ARG 124 far 0 33 0 - 10.0-18.3 Violated in 17 structures by 0.54 A. Peak 10359 from aliabs.peaks (2.32, 4.65, 54.54 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.60: HG2 GLU 142 + HA ASN 139 OK 60 100 60 99 3.8-7.2 10508=82, 3.0/10378=75...(7) HE2 LYS 123 - HA ARG 124 far 2 25 10 - 4.9-8.8 HG3 GLU 81 - HA LEU 87 far 0 24 0 - 6.9-9.8 Violated in 17 structures by 1.21 A. Peak 10360 from aliabs.peaks (2.31, 4.00, 62.89 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.26: HG2 GLU 142 + HB2 SER 138 OK 26 98 60 44 5.7-9.9 10359/10355=43 HG2 GLU 142 - HB3 SER 138 poor 12 98 25 50 6.4-11.1 10359/10486=47, ~10153=4 HG2 GLU 142 - HB2 SER 103 far 2 45 5 - 5.6-19.1 Violated in 17 structures by 1.21 A. Peak 10361 from aliabs.peaks (1.99, 4.65, 54.54 ppm; 3.93 A): 2 out of 12 assignments used, quality = 0.84: HB2 GLU 142 + HA ASN 139 OK 68 99 70 97 3.3-6.5 10378=81, 1.8/10358=63...(5) HB3 ARG 124 + HA ARG 124 OK 49 49 100 100 2.6-3.0 3.0=100 HB2 GLU 90 - HA LEU 87 far 3 23 15 - 3.8-6.5 HB3 GLU 90 - HA LEU 87 far 0 38 0 - 5.5-7.3 HB2 LYS 34 - HA ARG 124 far 0 26 0 - 5.7-23.5 HG3 GLU 122 - HA ARG 124 far 0 30 0 - 6.5-9.9 QE MET 113 - HA ASN 139 far 0 92 0 - 6.9-11.2 HB3 GLU 75 - HA ARG 124 far 0 45 0 - 7.1-13.0 QE MET 59 - HA LEU 87 far 0 34 0 - 8.2-12.7 QE MET 113 - HA ARG 124 far 0 41 0 - 8.9-14.5 HB3 GLU 75 - HA LEU 87 far 0 42 0 - 9.7-13.2 QE MET 113 - HA LEU 87 far 0 38 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 10362 from aliabs.peaks (1.72, 4.65, 54.54 ppm; 4.79 A): 3 out of 12 assignments used, quality = 0.92: HG3 ARG 140 + HA ASN 139 OK 80 81 100 99 5.0-6.2 7827/7818=70...(16) HB2 LYS 85 + HA LEU 87 OK 43 46 95 98 4.9-6.3 ~11673=42, 10038/2810=41...(19) HB3 ARG 144 + HA ASN 139 OK 32 97 65 51 2.3-11.6 9731/7802=17...(11) HD2 LYS 86 - HA ASN 139 poor 17 87 20 - 5.6-13.0 HG3 ARG 89 - HA LEU 87 poor 13 45 45 62 4.7-7.0 7035/11690=61, 1.8/4199=2 HD2 LYS 86 - HA LEU 87 far 0 35 0 - 6.4-6.9 HB3 ARG 109 - HA ASN 139 far 0 100 0 - 7.4-10.6 HB3 GLU 81 - HA LEU 87 far 0 44 0 - 7.7-11.3 HD2 LYS 93 - HA LEU 87 far 0 41 0 - 8.0-14.2 HB3 LEU 95 - HA LEU 87 far 0 37 0 - 8.2-15.2 HB2 GLU 81 - HA LEU 87 far 0 33 0 - 8.9-10.6 HB3 ARG 109 - HA LEU 87 far 0 46 0 - 9.0-12.2 Violated in 3 structures by 0.02 A. Peak 10363 from aliabs.peaks (0.87, 4.65, 54.54 ppm; 4.52 A): 2 out of 8 assignments used, quality = 0.93: QG2 ILE 136 + HA ASN 139 OK 74 78 95 100 5.1-6.3 9727/3.0=42...(33) QG2 ILE 83 + HA ASN 139 OK 73 99 75 98 4.2-8.3 9729/3.0=59...(21) QD1 LEU 97 - HA LEU 87 far 0 29 0 - 7.7-11.8 QG2 ILE 83 - HA LEU 87 far 0 44 0 - 8.1-9.3 QD1 ILE 101 - HA LEU 87 far 0 30 0 - 8.4-13.6 QD2 LEU 97 - HA LEU 87 far 0 31 0 - 8.7-10.9 QD1 LEU 64 - HA LEU 87 far 0 46 0 - 9.2-14.0 HB3 LEU 42 - HA ARG 124 far 0 49 0 - 9.7-13.6 Violated in 16 structures by 0.39 A. Peak 10365 from aliabs.peaks (1.64, 2.83, 39.01 ppm; 5.38 A): 2 out of 11 assignments used, quality = 0.99: HG2 ARG 140 + HB2 ASN 139 OK 97 97 100 100 3.4-5.6 7826/4.6=75...(16) HG13 ILE 136 + HB2 ASN 139 OK 66 78 85 99 4.4-7.5 3.7/4687=73...(15) HG3 ARG 144 - HB2 ASN 139 poor 17 63 65 41 2.0-11.7 3.0/9741=10, ~10362=9...(10) HB2 LYS 114 - HB2 ASN 139 far 5 99 5 - 5.6-16.0 HB2 ARG 145 - HB2 ASN 139 lone 2 73 55 6 2.0-14.4 4.0/4694=3, 2.9/9740=1 HB3 LEU 26 - HB2 ASP 40 far 0 83 0 - 7.0-12.0 HB2 LYS 114 - HB3 ASN 54 far 0 65 0 - 7.2-12.9 HB2 PRO 57 - HB3 ASN 54 far 0 58 0 - 8.4-12.2 HG3 LYS 34 - HB2 ASP 40 far 0 69 0 - 8.7-12.2 HD2 LYS 24 - HB3 ASN 54 far 0 54 0 - 9.4-23.5 HD2 LYS 24 - HB2 ASP 40 far 0 69 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 10366 from aliabs.peaks (0.88, 4.29, 57.11 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 136 + HA ARG 140 OK 98 98 100 100 3.7-4.6 9705/10369=98...(15) QG2 ILE 83 + HA ARG 140 OK 63 83 85 89 5.4-10.1 10015/4.9=50...(8) QG2 ILE 101 - HA ARG 140 far 0 99 0 - 9.0-17.3 Violated in 0 structures by 0.00 A. Peak 10367 from aliabs.peaks (0.89, 1.93, 30.10 ppm; 5.28 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.2-4.0 11575/4718=92...(60) QG2 VAL 80 + HB2 PRO 118 OK 26 92 35 82 3.4-9.2 8762/2.3=32...(9) QG2 ILE 83 - HB2 ARG 140 poor 20 65 30 - 5.9-9.8 QG2 ILE 136 - HB2 PRO 118 far 0 99 0 - 7.7-12.3 QG2 ILE 83 - HB2 PRO 118 far 0 64 0 - 8.5-13.9 HB3 LEU 42 - HB2 PRO 118 far 0 74 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 10368 from aliabs.peaks (2.82, 4.29, 57.11 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASN 139 + HA ARG 140 OK 99 99 100 100 3.9-4.6 10487=94, 3.0/10370=61...(18) HB3 ASN 139 + HA ARG 140 OK 88 89 100 100 4.3-5.5 1.8/10487=80...(19) HE3 LYS 114 - HA ARG 140 far 0 100 0 - 6.6-15.0 Violated in 0 structures by 0.00 A. Peak 10369 from aliabs.peaks (4.46, 4.29, 57.11 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 137 + HA ARG 140 OK 99 100 100 100 4.9-5.3 7814/2.9=69...(15) HA SER 103 - HA ARG 140 far 0 100 0 - 9.0-19.8 Violated in 20 structures by 0.92 A. Peak 10370 from aliabs.peaks (4.66, 4.29, 57.11 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.97: HA ASN 139 + HA ARG 140 OK 97 97 100 100 4.7-4.9 7818/2.9=85, 4.9=85...(17) HA GLN 111 - HA ARG 140 far 0 100 0 - 9.7-13.1 Violated in 20 structures by 0.16 A. Peak 10372 from aliabs.peaks (4.47, 1.67, 27.30 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.85: HA ASP 137 + HG2 ARG 140 OK 80 80 100 100 1.9-4.4 9704=79, 9703/1.8=78...(20) HA ASP 137 + HG3 ARG 141 OK 22 69 45 72 4.2-8.1 10472/10468=37...(9) HA SER 103 - HG2 ARG 89 far 0 100 0 - 6.8-13.9 Violated in 3 structures by 0.01 A. Peak 10373 from aliabs.peaks (4.46, 1.74, 27.04 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.96: HA ASP 137 + HG3 ARG 140 OK 96 96 100 100 2.2-3.9 9703=87, 7814/7827=67...(21) HA SER 103 - HG3 ARG 89 far 0 63 0 - 6.3-12.6 HA ASN 84 - HG3 ARG 140 far 0 71 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 10374 from aliabs.peaks (4.66, 1.93, 30.10 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.81: HA ASN 139 + HB2 ARG 140 OK 81 90 90 100 5.7-6.6 3.6/7824=91...(24) Violated in 20 structures by 0.88 A. Peak 10375 from aliabs.peaks (3.96, 4.24, 56.73 ppm; 5.83 A): 2 out of 6 assignments used, quality = 0.94: HA3 GLY 143 + HA GLU 142 OK 86 86 100 100 4.4-5.2 1.8/10518=80...(11) HA3 GLY 143 + HA ARG 141 OK 60 100 75 79 5.0-8.1 ~7864=21, 9755/3.0=21...(8) HB3 SER 103 - HA GLU 142 far 0 86 0 - 7.5-19.5 HA PHE 106 - HA GLU 142 far 0 84 0 - 8.3-16.6 HA PHE 106 - HA ARG 141 far 0 99 0 - 9.6-17.1 HB3 SER 103 - HA ARG 141 far 0 100 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 10376 from aliabs.peaks (0.88, 3.22, 43.34 ppm; 4.35 A): 2 out of 18 assignments used, quality = 1.00: QG2 ILE 136 + HD3 ARG 140 OK 98 98 100 100 2.0-3.5 11575/2.9=67...(50) QG2 ILE 136 + HD2 ARG 140 OK 98 98 100 100 1.8-3.5 11575/2.9=67...(38) QG2 ILE 83 - HD2 ARG 140 poor 17 83 20 - 5.1-10.4 QD1 LEU 97 - HD3 ARG 89 far 6 57 10 - 5.4-9.9 QG2 ILE 56 - HD2 ARG 55 poor 5 66 35 23 4.6-8.3 8249/3.9=19, ~4929=2, ~4920=2 QD1 ILE 101 - HD3 ARG 89 far 3 58 5 - 5.2-13.2 QG2 ILE 83 - HD3 ARG 140 far 0 83 0 - 6.0-10.4 QG2 ILE 136 - HD2 ARG 141 far 0 76 0 - 6.2-9.5 QG2 ILE 136 - HD3 ARG 141 far 0 87 0 - 6.4-9.6 QG2 ILE 83 - HD2 ARG 141 far 0 60 0 - 7.5-12.3 QG2 ILE 101 - HD3 ARG 89 far 0 59 0 - 7.7-11.7 QG2 ILE 83 - HD3 ARG 141 far 0 70 0 - 7.9-13.2 QD1 LEU 64 - HD3 ARG 89 far 0 49 0 - 8.9-13.8 QG2 VAL 80 - HD2 ARG 140 far 0 81 0 - 9.2-11.9 QG2 VAL 80 - HD3 ARG 140 far 0 81 0 - 9.3-11.6 QD1 ILE 101 - HD2 ARG 55 far 0 63 0 - 9.5-17.3 QG2 ILE 101 - HD3 ARG 140 far 0 99 0 - 9.5-19.4 QD1 LEU 64 - HD2 ARG 55 far 0 53 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 10377 from aliabs.peaks (0.79, 3.22, 43.34 ppm; 4.60 A): 2 out of 20 assignments used, quality = 0.97: QD1 ILE 136 + HD2 ARG 140 OK 92 97 95 100 4.0-6.8 10759/2.9=42...(41) QD1 ILE 136 + HD3 ARG 140 OK 63 97 65 100 4.3-7.0 10759/2.9=42...(53) QD1 LEU 108 - HD3 ARG 89 far 2 43 5 - 5.8-9.2 QD2 LEU 108 - HD3 ARG 89 far 0 33 0 - 6.6-10.0 QD2 LEU 108 - HD2 ARG 140 far 0 65 0 - 7.4-13.7 QD1 LEU 79 - HD2 ARG 140 far 0 95 0 - 7.6-11.4 QD1 LEU 108 - HD3 ARG 140 far 0 81 0 - 7.8-15.4 QD2 LEU 72 - HD3 ARG 89 far 0 61 0 - 8.1-13.0 QD2 LEU 108 - HD3 ARG 140 far 0 65 0 - 8.2-13.6 QD1 ILE 136 - HD2 ARG 141 far 0 75 0 - 8.5-12.0 QD1 ILE 136 - HD3 ARG 141 far 0 86 0 - 8.6-12.1 QD1 LEU 79 - HD3 ARG 140 far 0 95 0 - 8.7-11.0 QD1 LEU 72 - HD3 ARG 89 far 0 50 0 - 8.7-12.0 QD2 LEU 95 - HD3 ARG 89 far 0 56 0 - 8.7-12.4 QD1 LEU 108 - HD2 ARG 140 far 0 81 0 - 9.0-14.3 QG1 VAL 80 - HD2 ARG 140 far 0 81 0 - 9.0-12.0 QG2 VAL 73 - HD3 ARG 89 far 0 54 0 - 9.1-11.9 QG1 VAL 80 - HD3 ARG 140 far 0 81 0 - 9.4-12.0 QG1 VAL 80 - HD3 ARG 141 far 0 68 0 - 9.6-15.1 QG1 VAL 80 - HD2 ARG 141 far 0 58 0 - 9.7-14.4 Violated in 7 structures by 0.15 A. Peak 10378 from aliabs.peaks (4.64, 1.98, 29.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.77: HA ASN 139 + HB2 GLU 142 OK 77 100 80 97 3.3-6.5 10358/1.8=72, 10361=57...(5) Violated in 7 structures by 0.55 A. Peak 10379 from aliabs.peaks (4.63, 4.25, 56.56 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.57: HA ASN 139 + HA GLU 142 OK 57 81 75 94 3.4-6.4 10507/4834=63...(5) HA ASN 139 - HA ARG 141 far 3 63 5 - 6.2-6.6 Violated in 17 structures by 1.16 A. Peak 10380 from aliabs.peaks (4.65, 2.10, 29.77 ppm; 4.60 A): 3 out of 5 assignments used, quality = 1.00: HA ASN 139 + HB3 GLU 142 OK 100 100 100 100 3.9-6.1 10358=98, 10378/1.8=82...(5) HA GLN 62 + HB3 LYS 61 OK 33 53 100 62 4.5-5.7 2.9/6578=22, ~10528=16...(12) HA PRO 129 + HB2 GLU 131 OK 25 60 50 83 5.1-7.0 10403/4.6=40...(13) HA ASP 16 - HB3 LYS 61 poor 16 63 25 - 2.7-11.6 HA MET 11 - HB3 LYS 61 far 0 44 0 - 6.6-14.2 Violated in 1 structures by 0.00 A. Peak 10381 from aliabs.peaks (3.93, 4.37, 55.57 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 143 + HA ARG 144 OK 99 99 100 100 4.4-4.7 1.8/10384=88...(11) HA PHE 106 - HA ARG 144 far 4 71 5 - 4.7-18.8 HA LYS 86 - HA ARG 144 far 0 87 0 - 7.0-24.1 Violated in 2 structures by 0.00 A. Peak 10382 from aliabs.peaks (4.14, 4.37, 55.57 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.91: HA ARG 145 + HA ARG 144 OK 91 96 100 95 4.5-4.9 3.0/7887=86, ~7888=29...(8) Violated in 20 structures by 0.67 A. Peak 10383 from aliabs.peaks (4.26, 3.92, 45.14 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.98: HA GLU 142 + HA2 GLY 143 OK 98 99 100 99 4.3-4.5 3.6/7870=82, 10502=44...(10) HA ARG 141 + HA2 GLY 143 OK 22 85 45 58 5.6-7.9 4837/7870=19...(6) HA SER 138 - HA2 GLY 143 far 0 97 0 - 7.9-10.7 HA2 GLY 50 - HA2 GLY 143 far 0 100 0 - 8.6-26.3 Violated in 0 structures by 0.00 A. Peak 10384 from aliabs.peaks (3.99, 4.37, 55.57 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.64: HA3 GLY 143 + HA ARG 144 OK 64 65 100 98 4.4-4.8 1.8/10381=65, ~7875=49...(12) HB2 SER 138 - HA ARG 144 far 10 99 10 - 4.7-13.2 HB3 SER 103 - HA ARG 144 far 3 68 5 - 4.9-21.0 HB2 SER 103 - HA ARG 144 far 0 76 0 - 6.2-19.7 HB3 SER 138 - HA ARG 144 far 0 98 0 - 6.4-13.5 HA LYS 114 - HA ARG 144 far 0 97 0 - 9.4-22.2 Violated in 20 structures by 0.35 A. Peak 10385 from aliabs.peaks (7.12, 1.79, 31.16 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.44: QD PHE 106 + HB3 ARG 145 OK 44 99 60 74 2.1-16.9 10520/2.9=15...(25) HZ PHE 106 - HB3 ARG 145 lone 3 97 40 7 2.9-21.2 5.8/4960=5 Violated in 11 structures by 3.09 A. Peak 10386 from aliabs.peaks (4.26, 3.12, 43.40 ppm; 4.50 A): 0 out of 18 assignments used, quality = 0.00: HA ALA 135 - HD2 ARG 145 far 5 100 5 - 5.9-21.6 HA ALA 135 - HD2 ARG 109 far 0 99 0 - 6.2-9.5 HA ALA 135 - HD3 ARG 145 far 0 100 0 - 6.3-22.0 HA2 GLY 50 - HD2 ARG 145 far 0 98 0 - 6.4-28.4 HA GLU 142 - HD3 ARG 145 far 0 93 0 - 7.1-14.3 HA ARG 141 - HD3 ARG 145 far 0 71 0 - 7.4-15.6 HA ARG 141 - HD2 ARG 145 far 0 71 0 - 7.4-15.8 HA SER 138 - HD2 ARG 145 far 0 100 0 - 7.4-17.7 HA2 GLY 50 - HD3 ARG 145 far 0 98 0 - 7.6-27.9 HA GLU 142 - HD2 ARG 145 far 0 93 0 - 7.7-13.9 HA SER 138 - HD3 ARG 145 far 0 100 0 - 7.8-18.0 HA GLU 142 - HD2 ARG 109 far 0 91 0 - 8.0-16.2 HA SER 138 - HD2 ARG 109 far 0 98 0 - 8.1-12.1 HA ARG 141 - HD2 ARG 109 far 0 68 0 - 8.9-14.9 HB THR 99 - HD2 ARG 145 far 0 100 0 - 9.1-31.2 HB THR 99 - HD3 ARG 145 far 0 100 0 - 9.4-32.3 HB THR 92 - HD3 ARG 145 far 0 96 0 - 9.5-29.6 HA ARG 49 - HD2 ARG 145 far 0 100 0 - 9.8-28.3 Violated in 20 structures by 1.74 A. Peak 10387 from aliabs.peaks (4.32, 4.13, 57.32 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 140 - HA ARG 145 far 8 76 10 - 4.7-12.5 Violated in 20 structures by 4.14 A. Peak 10388 from aliabs.peaks (3.21, 4.13, 57.32 ppm; 4.37 A): 0 out of 7 assignments used, quality = 0.00: HD3 ARG 140 - HA ARG 145 far 14 97 15 - 5.0-15.7 HD3 ARG 144 - HA ARG 145 far 9 90 10 - 4.5-8.0 HD2 ARG 144 - HA ARG 145 far 8 81 10 - 4.7-8.1 HD2 ARG 140 - HA ARG 145 far 0 97 0 - 5.9-15.8 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 6.8-16.2 HD2 ARG 141 - HA ARG 145 far 0 100 0 - 8.0-16.2 HD3 ARG 89 - HA ARG 145 far 0 60 0 - 9.4-30.6 Violated in 18 structures by 1.18 A. Peak 10389 from aliabs.peaks (3.91, 4.13, 57.32 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 143 - HA ARG 145 far 0 95 0 - 6.1-7.9 Violated in 20 structures by 2.69 A. Peak 10390 from aliabs.peaks (3.72, 4.13, 57.32 ppm; 4.66 A): 0 out of 3 assignments used, quality = 0.00: HA THR 107 - HA ARG 145 far 10 99 10 - 4.3-18.2 HA ILE 136 - HA ARG 145 far 5 97 5 - 5.8-15.4 HA LEU 108 - HA ARG 145 far 0 90 0 - 8.4-20.6 Violated in 19 structures by 4.09 A. Peak 10394 from aliabs.peaks (1.33, 2.35, 32.00 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 60 + HB2 PRO 98 OK 100 100 100 100 2.3-4.1 9145/3.0=84...(19) HG3 LYS 24 - HB2 PRO 98 far 0 60 0 - 6.9-21.5 Violated in 0 structures by 0.00 A. Peak 10397 from aliabs.peaks (2.04, 4.21, 60.96 ppm; 4.60 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 98 + HA ILE 101 OK 99 100 100 100 3.6-6.1 9180/3361=49...(23) HG3 PRO 98 + HA ILE 101 OK 67 90 75 99 3.1-6.7 10535/3.2=39...(22) HB2 PRO 52 - HA PHE 43 poor 14 68 20 - 5.7-7.9 HB2 PRO 52 - HA PHE 45 far 0 92 0 - 7.2-9.1 HG3 GLU 122 - HA PHE 45 far 0 60 0 - 7.9-10.8 HB3 GLN 62 - HA ILE 101 far 0 83 0 - 8.5-14.1 HA ARG 35 - HA PHE 43 far 0 39 0 - 9.1-14.0 Violated in 8 structures by 0.18 A. Peak 10398 from aliabs.peaks (3.11, 1.19, 41.53 ppm; 5.15 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 105 + HB3 LEU 108 OK 100 100 100 100 2.6-5.5 3414=78, 9260/3.2=76...(15) HD2 ARG 109 - HB3 LEU 108 far 15 100 15 - 5.5-9.7 HB3 ASN 96 - HB3 LEU 108 lone 3 99 35 8 3.1-15.2 ~9083=2, 9263/3.2=2...(4) HB3 PHE 106 - HB3 LEU 108 far 0 93 0 - 7.2-9.3 HD3 ARG 145 - HB3 LEU 108 far 0 99 0 - 7.4-24.5 HD2 ARG 145 - HB3 LEU 108 far 0 99 0 - 8.7-23.6 HA VAL 80 - HB3 LEU 108 far 0 76 0 - 9.3-13.5 Violated in 8 structures by 0.08 A. Peak 10399 from aliabs.peaks (3.12, 0.93, 41.53 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.98: HA ALA 105 + HB2 LEU 108 OK 89 89 100 100 4.1-5.5 10398/1.8=86, ~9218=69...(18) HD2 ARG 109 + HB2 LEU 108 OK 74 98 80 94 6.1-9.4 5.7/7286=83...(11) HA LEU 79 + HB2 LEU 108 OK 44 87 80 63 6.4-11.6 8715/8588=34...(4) HB3 ASN 96 - HB2 LEU 108 poor 7 100 35 21 4.6-14.6 9078/1850=10, ~9083=3...(5) HD3 ARG 145 - HB2 LEU 108 far 5 100 5 - 8.2-25.8 HB2 TYR 70 - HB2 LEU 108 lone 1 68 30 4 7.2-10.9 2390/8737=2 HB3 PHE 106 - HB2 LEU 108 far 0 100 0 - 8.7-9.8 HD2 ARG 145 - HB2 LEU 108 far 0 99 0 - 8.8-24.9 HA VAL 80 - HB2 LEU 108 far 0 97 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 10400 from aliabs.peaks (4.23, 2.01, 17.26 ppm; 5.06 A): 2 out of 11 assignments used, quality = 0.91: HB THR 92 + QE MET 59 OK 74 78 95 100 1.9-6.8 2.1/10097=95...(19) HA ILE 101 + QE MET 59 OK 64 90 75 94 4.3-7.7 3.8/10132=35...(18) HB THR 102 - QE MET 59 poor 20 100 20 - 5.8-10.7 HA ILE 101 - QE MET 11 poor 10 50 20 - 3.9-15.4 HA LYS 93 - QE MET 59 far 10 99 10 - 1.8-10.8 HA THR 102 - QE MET 59 poor 10 93 25 41 5.7-9.9 9204/9200=14...(6) HA LYS 93 - QE MET 11 far 6 60 10 - 5.7-15.9 HB THR 102 - QE MET 11 far 3 61 5 - 5.6-18.3 HB THR 92 - QE MET 11 far 2 41 5 - 6.3-14.9 HA THR 102 - QE MET 11 far 0 52 0 - 6.6-18.6 HA PHE 67 - QE MET 59 far 0 68 0 - 9.3-14.7 Violated in 6 structures by 0.11 A. Peak 10401 from aliabs.peaks (4.02, 2.01, 17.26 ppm; 3.47 A): 1 out of 11 assignments used, quality = 0.90: HB THR 107 + QE MET 59 OK 90 97 95 98 1.8-6.5 9249=48, 9203/9200=47...(23) HB2 SER 103 - QE MET 59 poor 12 100 40 29 3.2-9.8 3403/10402=11, 1789=7...(7) HA VAL 63 - QE MET 59 far 10 100 10 - 4.3-7.7 HB3 SER 100 - QE MET 11 far 6 60 10 - 4.2-18.0 HB THR 107 - QE MET 11 far 3 56 5 - 3.0-16.3 HA LEU 69 - QE MET 59 far 0 98 0 - 5.3-10.6 HB3 SER 100 - QE MET 59 far 0 100 0 - 6.6-10.9 HA VAL 63 - QE MET 11 far 0 60 0 - 7.0-11.0 HB2 SER 103 - QE MET 11 far 0 60 0 - 7.6-18.6 HA MET 113 - QE MET 59 far 0 85 0 - 8.1-12.6 HA LYS 114 - QE MET 59 far 0 89 0 - 8.7-13.6 Violated in 4 structures by 0.19 A. Peak 10402 from aliabs.peaks (3.85, 2.01, 17.26 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.93: HA ALA 104 + QE MET 59 OK 93 99 95 99 1.6-5.8 10197=85, 2.1/9200=76...(20) HA ALA 104 - QE MET 11 far 3 58 5 - 3.9-15.6 HB2 SER 100 - QE MET 11 far 2 41 5 - 4.6-16.7 HA LEU 66 - QE MET 59 far 0 90 0 - 6.3-10.8 HB2 SER 100 - QE MET 59 far 0 78 0 - 6.8-11.1 HA MET 68 - QE MET 59 far 0 99 0 - 7.6-13.8 HA LEU 72 - QE MET 59 far 0 96 0 - 9.1-14.8 HA LEU 66 - QE MET 11 far 0 50 0 - 9.8-18.0 Violated in 4 structures by 0.20 A. Peak 10403 from aliabs.peaks (3.73, 2.01, 17.26 ppm; 4.46 A): 2 out of 10 assignments used, quality = 0.96: HA LEU 108 + QE MET 59 OK 82 99 85 97 1.5-6.3 3.8/10408=43, 3473=42...(20) HA THR 107 + QE MET 59 OK 79 90 90 97 3.4-8.7 3.0/10401=71...(22) HA ILE 91 - QE MET 59 far 5 92 5 - 5.8-11.1 HA LEU 108 - QE MET 11 far 3 59 5 - 5.8-18.1 HA2 GLY 15 - QE MET 11 far 3 52 5 - 3.2-10.6 HA THR 107 - QE MET 11 far 2 50 5 - 4.3-18.6 HA3 GLY 15 - QE MET 11 far 2 40 5 - 2.8-11.5 HA2 GLY 15 - QE MET 59 far 0 93 0 - 8.1-12.5 HA3 GLY 15 - QE MET 59 far 0 76 0 - 8.1-13.7 QA GLY 2 - QE MET 11 far 0 43 0 - 8.6-24.4 Violated in 3 structures by 0.16 A. Peak 10404 from aliabs.peaks (1.61, 2.01, 17.26 ppm; 3.68 A): 3 out of 17 assignments used, quality = 0.99: HB2 LEU 97 + QE MET 59 OK 88 100 90 98 1.9-6.9 3.2/9129=43...(36) HB3 LEU 64 + QE MET 59 OK 75 85 95 94 1.8-5.3 3.1/10409=44...(30) HG LEU 108 + QE MET 59 OK 57 100 60 95 1.9-7.0 2.1/10408=47...(24) HD2 LYS 61 - QE MET 11 poor 19 54 80 43 2.6-7.0 3.0/10946=12...(9) HD3 LYS 61 - QE MET 11 poor 17 52 75 44 2.4-7.8 3.0/10946=12...(8) HB2 LEU 97 - QE MET 11 far 3 61 5 - 4.2-13.9 HD2 LYS 24 - QE MET 11 far 0 46 0 - 5.3-18.9 HB3 LEU 64 - QE MET 11 far 0 46 0 - 5.4-13.5 HD2 LYS 24 - QE MET 59 far 0 85 0 - 6.2-16.3 HD2 LYS 61 - QE MET 59 far 0 95 0 - 7.1-10.6 HG LEU 108 - QE MET 11 far 0 61 0 - 7.6-17.5 HD3 LYS 61 - QE MET 59 far 0 93 0 - 7.7-11.1 HB2 LEU 66 - QE MET 59 far 0 63 0 - 8.0-12.6 HG3 ARG 144 - QE MET 11 far 0 59 0 - 8.3-31.1 HB2 LEU 87 - QE MET 59 far 0 97 0 - 9.2-14.1 HG2 ARG 144 - QE MET 11 far 0 59 0 - 9.5-32.0 HG3 ARG 144 - QE MET 59 far 0 99 0 - 9.9-18.9 Violated in 1 structures by 0.04 A. Peak 10405 from aliabs.peaks (1.28, 2.01, 17.26 ppm; 3.01 A): 2 out of 14 assignments used, quality = 0.83: QB ALA 104 + QE MET 59 OK 71 87 85 96 1.6-5.2 9200=68, 2.1/10402=49...(22) HB3 LEU 97 + QE MET 59 OK 42 95 55 80 2.6-6.1 3.2/9129=29...(25) HG3 LYS 61 - QE MET 11 poor 13 51 25 - 1.8-9.1 HG2 LYS 61 - QE MET 11 poor 12 41 30 - 2.1-9.0 QG2 THR 99 - QE MET 59 far 5 98 5 - 4.1-9.5 QG2 THR 102 - QE MET 59 lone 4 99 30 14 3.3-7.7 9191/10407=5...(4) QG2 THR 102 - QE MET 11 far 3 58 5 - 3.3-14.0 QG2 THR 99 - QE MET 11 far 3 58 5 - 2.9-13.4 HB3 LEU 97 - QE MET 11 far 3 54 5 - 4.5-14.5 QB ALA 104 - QE MET 11 far 2 47 5 - 4.3-13.7 HG3 LYS 24 - QE MET 59 far 0 60 0 - 4.8-16.6 HG3 LYS 24 - QE MET 11 far 0 30 0 - 4.8-20.2 HG2 LYS 61 - QE MET 59 far 0 78 0 - 7.3-11.4 HG3 LYS 61 - QE MET 59 far 0 92 0 - 8.7-11.2 Violated in 6 structures by 0.21 A. Peak 10406 from aliabs.peaks (1.19, 2.01, 17.26 ppm; 3.29 A): 2 out of 14 assignments used, quality = 0.74: QG2 THR 107 + QE MET 59 OK 61 71 95 91 1.6-5.2 2.1/10401=53, 9251=25...(25) HB3 LEU 108 + QE MET 59 OK 32 100 45 72 2.2-7.5 3.2/10408=30...(16) QD1 LEU 69 - QE MET 59 poor 19 97 20 - 3.3-8.8 QG2 THR 18 - QE MET 11 far 3 60 5 - 1.9-12.7 QG2 THR 107 - QE MET 11 far 2 36 5 - 1.7-13.8 QD1 LEU 69 - QE MET 11 far 0 57 0 - 6.2-16.3 QD1 LEU 26 - QE MET 59 far 0 99 0 - 6.4-11.1 HB3 LEU 108 - QE MET 11 far 0 61 0 - 6.5-19.1 HB2 LEU 72 - QE MET 59 far 0 99 0 - 7.1-12.9 HG13 ILE 56 - QE MET 59 far 0 97 0 - 7.3-12.6 HG12 ILE 56 - QE MET 59 far 0 100 0 - 7.3-12.4 HG13 ILE 56 - QE MET 11 far 0 57 0 - 7.7-17.4 QG2 THR 18 - QE MET 59 far 0 99 0 - 7.8-17.7 HG12 ILE 56 - QE MET 11 far 0 61 0 - 8.1-16.8 Violated in 2 structures by 0.12 A. Peak 10407 from aliabs.peaks (0.88, 2.01, 17.26 ppm; 2.73 A): 4 out of 12 assignments used, quality = 0.98: QD1 ILE 101 + QE MET 59 OK 75 95 95 84 1.6-4.9 10129/9200=18, 9180=17...(23) QD1 LEU 64 + QE MET 59 OK 67 95 90 78 1.7-5.2 2.1/10409=25, 10130=10...(27) QG2 ILE 101 + QE MET 59 OK 64 97 80 82 1.7-5.2 10181/9200=25...(24) QD1 LEU 97 + QE MET 59 OK 40 93 50 86 1.8-6.4 9129=33, 2.1/10107=19...(26) QG2 ILE 56 - QE MET 59 far 10 98 10 - 3.7-8.1 QD1 ILE 101 - QE MET 11 far 8 54 15 - 3.1-11.3 QG2 ILE 101 - QE MET 11 far 3 56 5 - 3.1-13.0 QD1 LEU 97 - QE MET 11 far 3 52 5 - 4.0-12.3 QD1 LEU 64 - QE MET 11 far 0 54 0 - 4.6-12.8 QG2 ILE 56 - QE MET 11 far 0 58 0 - 5.4-12.3 QG2 ILE 136 - QE MET 59 far 0 95 0 - 8.1-11.6 QG2 ILE 83 - QE MET 59 far 0 90 0 - 8.4-11.3 Violated in 1 structures by 0.01 A. Peak 10408 from aliabs.peaks (0.74, 2.01, 17.26 ppm; 3.16 A): 2 out of 8 assignments used, quality = 0.84: QD1 LEU 108 + QE MET 59 OK 69 83 95 87 1.6-4.7 10231/9200=31...(25) QD2 LEU 108 + QE MET 59 OK 48 93 60 85 2.9-5.7 9196/9200=23, 10170=23...(21) QD1 LEU 108 - QE MET 11 far 0 44 0 - 4.8-14.3 QD2 LEU 108 - QE MET 11 far 0 52 0 - 5.5-14.5 QD1 LEU 72 - QE MET 59 far 0 71 0 - 6.3-11.4 QG2 VAL 73 - QE MET 59 far 0 63 0 - 6.4-9.3 QD1 LEU 87 - QE MET 59 far 0 85 0 - 9.1-12.6 QG2 VAL 73 - QE MET 11 far 0 32 0 - 9.3-17.2 Violated in 12 structures by 0.20 A. Peak 10409 from aliabs.peaks (0.65, 2.01, 17.26 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 64 + QE MET 59 OK 99 100 100 99 1.6-5.5 11013=39, 8374/3.4=30...(35) QD1 ILE 56 - QE MET 59 far 10 100 10 - 5.4-9.7 QD2 LEU 64 - QE MET 11 far 3 60 5 - 5.4-13.2 QD1 ILE 56 - QE MET 11 far 0 61 0 - 7.1-13.8 QD2 LEU 79 - QE MET 59 far 0 96 0 - 8.3-11.5 HB3 LEU 116 - QE MET 59 far 0 73 0 - 9.5-13.3 Violated in 6 structures by 0.13 A. Peak 10410 from aliabs.peaks (0.88, 2.40, 32.36 ppm; 3.23 A): 10 out of 12 assignments used, quality = 1.00: QD1 ILE 101 + HG2 MET 59 OK 89 93 100 96 1.6-4.7 9181=38, 9181/1.8=26...(42) QD1 LEU 64 + HG2 MET 59 OK 86 96 95 95 1.6-6.7 8378=24, 2.1/8374=22...(36) QD1 LEU 64 + HG3 MET 59 OK 81 95 90 95 1.8-6.9 8378=23, 2.1/8374=22...(37) QD1 LEU 97 + HG2 MET 59 OK 73 92 85 93 1.9-6.4 9129/3.4=36, 9128=18...(37) QD1 ILE 101 + HG3 MET 59 OK 66 92 75 95 1.9-5.7 9181=33, 9181/1.8=30...(41) QG2 ILE 101 + HG2 MET 59 OK 58 96 65 94 2.5-6.5 3.1/9181=23...(43) QD2 LEU 97 + HG2 MET 59 OK 45 60 85 89 1.6-6.8 ~9129=20, ~9129=19...(28) QG2 ILE 101 + HG3 MET 59 OK 44 95 50 93 2.0-7.0 3.1/9181=21...(42) QD1 LEU 97 + HG3 MET 59 OK 25 91 30 93 2.9-6.4 9129/3.4=36, 9128/1.8=18...(38) QD2 LEU 97 + HG3 MET 59 OK 21 59 40 88 1.8-6.4 ~9129=20, ~9129=19...(28) QG2 ILE 56 - HG2 MET 59 far 10 97 10 - 4.6-8.4 QG2 ILE 56 - HG3 MET 59 poor 7 97 25 28 3.7-7.8 1846/8374=9, 11009/3.0=7...(9) Violated in 0 structures by 0.00 A. Peak 10411 from aliabs.peaks (1.34, 4.57, 54.70 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 60 + HA MET 59 OK 100 100 100 100 3.8-4.0 10416/8293=87...(20) Violated in 0 structures by 0.00 A. Peak 10412 from aliabs.peaks (1.23, 2.40, 32.36 ppm; 3.97 A): 4 out of 12 assignments used, quality = 1.00: QG2 THR 107 + HG2 MET 59 OK 87 96 95 96 1.9-7.4 9253=36, 9253/1.8=30...(26) QG2 THR 107 + HG3 MET 59 OK 86 95 95 96 2.0-8.6 9253=35, 9253/1.8=31...(24) HG12 ILE 101 + HG2 MET 59 OK 59 100 60 99 2.4-7.7 2.1/9181=43...(40) HG12 ILE 101 + HG3 MET 59 OK 44 99 45 99 2.0-8.1 2.1/9181=38, ~9181=29...(40) HG12 ILE 58 - HG3 MET 59 far 0 94 0 - 6.7-9.5 HG13 ILE 56 - HG2 MET 59 far 0 65 0 - 7.3-13.0 HG13 ILE 56 - HG3 MET 59 far 0 64 0 - 7.5-13.0 HG13 ILE 58 - HG3 MET 59 far 0 84 0 - 7.5-9.8 HG12 ILE 58 - HG2 MET 59 far 0 95 0 - 7.8-9.6 HG2 LYS 61 - HG3 MET 59 far 0 64 0 - 8.0-11.9 HG13 ILE 58 - HG2 MET 59 far 0 85 0 - 8.5-10.1 HG2 LYS 61 - HG2 MET 59 far 0 65 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 10413 from aliabs.peaks (1.33, 2.40, 32.36 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.83: QB ALA 60 + HG2 MET 59 OK 65 99 70 94 3.3-5.8 8328=47, 10177/9181=36...(13) QB ALA 60 + HG3 MET 59 OK 50 98 55 93 2.3-5.9 8328/1.8=50...(13) HG3 LYS 24 - HG3 MET 59 far 7 70 10 - 2.2-18.1 HG3 LYS 24 - HG2 MET 59 far 4 71 5 - 3.1-16.9 Violated in 16 structures by 0.48 A. Peak 10414 from aliabs.peaks (0.77, 2.40, 32.36 ppm; 5.04 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 108 + HG2 MET 59 OK 93 100 95 98 2.2-7.4 10569/3.4=42, ~10170=41...(24) QD2 LEU 108 + HG2 MET 59 OK 92 99 95 98 4.2-7.1 10170/3.4=63, ~10408=35...(24) QD1 LEU 108 + HG3 MET 59 OK 87 100 90 98 2.8-8.7 10569/3.4=42, ~10170=41...(23) QD2 LEU 108 + HG3 MET 59 OK 53 98 55 98 4.6-7.5 10170/3.4=63, ~10408=35...(21) QD2 LEU 72 - HG2 MET 59 far 4 73 5 - 6.2-12.9 QD2 LEU 72 - HG3 MET 59 far 0 72 0 - 6.6-14.1 QG2 VAL 73 - HG2 MET 59 far 0 99 0 - 7.6-10.9 QG2 VAL 73 - HG3 MET 59 far 0 99 0 - 8.0-11.8 QD1 LEU 72 - HG2 MET 59 far 0 100 0 - 8.7-12.9 QD1 LEU 72 - HG3 MET 59 far 0 100 0 - 9.2-14.3 Violated in 1 structures by 0.03 A. Peak 10415 from aliabs.peaks (0.64, 2.40, 32.36 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 64 + HG2 MET 59 OK 92 92 100 100 2.8-6.5 10409/3.4=71, 8374=44...(48) QD2 LEU 64 + HG3 MET 59 OK 86 91 95 100 3.0-7.2 10409/3.4=71, 8374=44...(50) QD1 ILE 56 - HG3 MET 59 poor 16 97 35 46 5.4-10.0 ~11009=8, 1481/8378=6...(16) QD1 ILE 56 - HG2 MET 59 far 15 97 15 - 5.5-10.8 Violated in 1 structures by 0.05 A. Peak 10416 from aliabs.peaks (1.34, 0.57, 16.74 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.87: QB ALA 60 + QG2 ILE 58 OK 87 99 90 97 4.3-5.1 6563/8295=49...(16) Violated in 20 structures by 1.19 A. Peak 10417 from aliabs.peaks (1.35, 0.54, 10.83 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 60 - QD1 ILE 58 far 0 96 0 - 6.0-7.3 HB3 LEU 39 - QD1 ILE 58 far 0 71 0 - 8.5-11.3 Violated in 20 structures by 2.79 A. Peak 10418 from aliabs.peaks (1.35, 4.43, 57.91 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 60 + HA ILE 58 OK 89 90 100 99 6.0-6.7 10416/1562=89, ~8318=54...(5) HB2 LEU 69 - HA ILE 58 far 0 63 0 - 9.0-12.0 Violated in 20 structures by 0.93 A. Peak 10419 from aliabs.peaks (2.21, 0.54, 10.83 ppm; 5.73 A): 2 out of 4 assignments used, quality = 0.95: HB3 PRO 57 + QD1 ILE 58 OK 92 93 100 98 4.5-6.3 3.9/1585=75...(15) HB2 GLN 25 + QD1 ILE 58 OK 37 60 65 95 5.1-11.4 9830/8351=79...(5) HB2 GLU 28 - QD1 ILE 58 poor 14 78 40 46 5.3-12.6 9868/8351=45 HG2 GLU 28 - QD1 ILE 58 poor 13 90 45 31 4.1-12.8 9868/8351=24, 9873/8292=7 Violated in 1 structures by 0.00 A. Peak 10420 from aliabs.peaks (3.73, 1.24, 26.45 ppm; 5.78 A): 4 out of 8 assignments used, quality = 1.00: HA2 GLY 15 + HG13 ILE 58 OK 92 92 100 100 2.0-6.5 8285/2.1=52, ~8285=38...(19) HA2 GLY 15 + HG12 ILE 58 OK 91 96 95 100 3.0-8.0 8285/2.1=52, ~8285=38...(18) HA3 GLY 15 + HG13 ILE 58 OK 76 76 100 100 3.0-7.2 8285/2.1=45, ~8285=44...(18) HA3 GLY 15 + HG12 ILE 58 OK 72 81 90 100 1.8-8.8 8285/2.1=45, ~8285=44...(17) HA LEU 108 - HG12 ILE 58 far 5 100 5 - 6.3-13.7 HA THR 107 - HG12 ILE 58 far 4 87 5 - 6.8-13.5 HA THR 107 - HG13 ILE 58 far 0 83 0 - 7.9-14.7 HA LEU 108 - HG13 ILE 58 far 0 97 0 - 8.0-14.2 Violated in 0 structures by 0.00 A. Peak 10421 from aliabs.peaks (7.18, 1.66, 31.82 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 3.7-5.4 10590/2.3=73...(10) H LYS 36 - HB VAL 71 far 0 89 0 - 7.3-14.9 QD TYR 27 - HB2 PRO 57 far 0 99 0 - 8.5-15.7 Violated in 11 structures by 0.12 A. Peak 10422 from aliabs.peaks (7.17, 2.19, 31.82 ppm; 5.19 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 115 + HB3 PRO 57 OK 100 100 100 100 2.1-5.5 10421/1.8=82...(15) QE TYR 115 + HB2 MET 46 OK 43 99 45 97 5.5-8.5 8171/1084=57...(13) QD TYR 27 - HB3 PRO 57 far 0 96 0 - 8.6-16.3 Violated in 0 structures by 0.00 A. Peak 10423 from aliabs.peaks (0.61, 1.80, 27.60 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 66 + HG2 PRO 57 OK 93 97 100 95 1.7-5.7 9903/10590=40...(13) QD2 LEU 79 - HG2 PRO 57 far 0 71 0 - 8.7-11.4 QD1 LEU 132 - HG2 PRO 57 far 0 97 0 - 9.9-12.6 Violated in 10 structures by 0.32 A. Peak 10424 from aliabs.peaks (0.66, 1.67, 31.76 ppm; 3.93 A): 1 out of 16 assignments used, quality = 0.91: QD2 LEU 64 + HB2 PRO 57 OK 91 91 100 100 1.7-4.3 8267/2.3=73...(41) QD1 LEU 126 - HB VAL 71 far 9 92 10 - 4.2-7.5 QD1 ILE 56 - HB2 PRO 57 far 9 85 10 - 5.0-6.8 QD2 LEU 66 - HB2 PRO 57 far 3 63 5 - 3.8-9.6 QD2 LEU 79 - HB VAL 71 far 0 68 0 - 7.4-10.0 QD1 ILE 83 - HB2 ARG 145 far 0 42 0 - 7.6-18.0 QD2 LEU 64 - HB2 ARG 145 far 0 53 0 - 7.9-20.4 QD2 LEU 66 - HB VAL 71 far 0 71 0 - 8.0-9.7 HB3 LEU 116 - HB VAL 71 far 0 97 0 - 8.1-11.4 QD1 ILE 56 - HB VAL 71 far 0 93 0 - 8.4-12.6 QD2 LEU 64 - HB VAL 71 far 0 98 0 - 8.4-10.1 QD2 LEU 79 - HB2 ARG 145 far 0 32 0 - 8.9-19.8 HB3 LEU 116 - HB2 PRO 57 far 0 90 0 - 9.1-14.1 QD1 ILE 83 - HB VAL 71 far 0 85 0 - 9.4-11.6 QD2 LEU 66 - HB2 ARG 145 far 0 33 0 - 9.4-22.5 QD1 ILE 83 - HB2 PRO 57 far 0 77 0 - 9.9-13.3 Violated in 5 structures by 0.03 A. Peak 10425 from aliabs.peaks (0.90, 4.42, 62.46 ppm; 5.47 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 56 + HA PRO 57 OK 99 99 100 100 3.7-4.3 10621/3.8=62...(23) HB2 LEU 64 + HA PRO 57 OK 72 76 95 100 3.9-7.8 ~10424=61, ~10593=61...(19) QD1 LEU 64 + HA PRO 57 OK 53 63 85 100 5.8-7.4 ~10424=75, ~10593=75...(21) QG2 ILE 101 - HA PRO 57 far 10 100 10 - 5.5-10.5 QD1 LEU 97 - HA PRO 57 far 5 100 5 - 6.0-12.3 QD1 ILE 101 - HA PRO 57 lone 4 100 35 12 5.8-10.5 10499/2.3=3, 8263/2.3=2...(6) QD2 LEU 29 - HA PRO 57 far 0 63 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 10426 from aliabs.peaks (0.63, 4.42, 62.46 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.96: QD1 ILE 56 + HA PRO 57 OK 83 89 95 98 5.0-6.5 1479/4.8=47...(20) QD2 LEU 64 + HA PRO 57 OK 78 78 100 100 3.5-5.5 10593/2.3=72...(21) Violated in 1 structures by 0.01 A. Peak 10427 from aliabs.peaks (0.57, 4.42, 62.46 ppm; 5.53 A): 2 out of 3 assignments used, quality = 0.94: QG2 ILE 58 + HA PRO 57 OK 86 100 100 86 5.1-5.8 2.1/1554=31, ~10419=27...(12) QD1 ILE 58 + HA PRO 57 OK 58 68 100 86 2.6-5.2 1585/3.6=42, 3.2/1554=27...(12) QD1 LEU 42 - HA PRO 57 far 0 83 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 10428 from aliabs.peaks (1.09, 0.65, 10.93 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 26 + QD1 ILE 56 OK 99 99 100 100 1.5-5.0 10595=93, 2.1/10597=77...(50) HD2 LYS 123 - QD1 ILE 56 far 0 65 0 - 9.5-15.8 HG13 ILE 91 - QD1 ILE 56 far 0 60 0 - 9.9-14.0 Violated in 1 structures by 0.03 A. Peak 10429 from aliabs.peaks (4.02, 0.89, 17.29 ppm; 3.46 A): 3 out of 19 assignments used, quality = 0.96: HA VAL 63 + QG2 ILE 56 OK 91 100 100 91 2.2-3.9 8284/10135=43...(21) HB THR 107 + QG2 ILE 101 OK 48 99 55 87 2.8-6.6 9203/10181=34...(19) HB2 SER 103 + QG2 ILE 101 OK 22 97 45 50 3.4-7.9 4.6/10604=16, 9179/3.1=9...(11) HB3 SER 100 - QG2 ILE 101 far 10 97 10 - 4.8-6.9 HA LYS 114 - QG2 ILE 136 far 4 41 10 - 2.3-7.7 HA MET 113 - QG2 ILE 136 far 2 38 5 - 4.4-7.2 HA VAL 63 - QG2 ILE 101 far 0 100 0 - 5.2-10.1 HB3 SER 138 - QG2 ILE 136 far 0 38 0 - 5.7-6.6 HB2 SER 138 - QG2 ILE 136 far 0 36 0 - 6.2-7.2 HB THR 107 - QG2 ILE 56 far 0 99 0 - 7.1-9.2 HA LEU 69 - QG2 ILE 56 far 0 93 0 - 7.2-10.1 HB2 SER 103 - QG2 ILE 136 far 0 56 0 - 8.1-13.2 HB THR 107 - QG2 ILE 136 far 0 59 0 - 8.3-11.1 HA LYS 114 - QG2 ILE 56 far 0 78 0 - 8.5-11.1 HA GLU 37 - QG2 ILE 56 far 0 100 0 - 8.8-15.2 HA MET 113 - QG2 ILE 56 far 0 73 0 - 8.9-11.7 HB2 SER 103 - QG2 ILE 56 far 0 97 0 - 9.4-13.9 HA GLU 81 - QG2 ILE 136 far 0 59 0 - 9.4-12.2 HA LEU 69 - QG2 ILE 101 far 0 93 0 - 10.0-13.3 Violated in 3 structures by 0.03 A. Peak 10430 from aliabs.peaks (6.95, 0.89, 17.29 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.34: QD PHE 23 + QG2 ILE 56 OK 34 99 40 85 2.3-13.1 4796/3.1=43...(11) HD2 HIS 10 - QG2 ILE 101 far 15 98 15 - 2.9-21.5 QD TYR 112 - QG2 ILE 136 far 6 41 15 - 5.5-7.9 QD TYR 112 - QG2 ILE 56 far 4 78 5 - 6.2-9.0 QD PHE 38 - QG2 ILE 56 far 0 73 0 - 6.6-11.3 QD PHE 23 - QG2 ILE 101 far 0 99 0 - 7.7-18.2 QD TYR 112 - QG2 ILE 101 far 0 77 0 - 9.4-13.4 Violated in 18 structures by 3.42 A. Peak 10431 from aliabs.peaks (7.18, 0.89, 17.29 ppm; 5.18 A): 2 out of 5 assignments used, quality = 0.99: QE TYR 115 + QG2 ILE 56 OK 98 99 100 100 2.0-5.0 9903/9864=45...(19) QD TYR 27 + QG2 ILE 56 OK 25 100 45 55 3.0-9.6 ~4812=25, 2.2/10606=11...(9) QE TYR 115 - QG2 ILE 136 far 6 58 10 - 5.6-10.0 H LYS 36 - QG2 ILE 56 far 0 100 0 - 6.9-12.2 QE TYR 115 - QG2 ILE 101 far 0 98 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 10432 from aliabs.peaks (2.74, 4.82, 53.04 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.99: * HB2 ASN 54 + HA ASN 54 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 PHE 43 + HA ASN 54 OK 24 98 90 27 3.5-10.0 10621/3.6=11, ~10749=5...(5) HB3 MET 46 - HA ASN 54 far 0 78 0 - 7.2-12.1 HE2 LYS 114 - HA ASN 54 far 0 81 0 - 7.8-15.1 Violated in 0 structures by 0.00 A. Peak 10433 from aliabs.peaks (2.84, 4.82, 53.04 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASN 54 + HA ASN 54 OK 98 98 100 100 2.4-3.0 3.0=100 HE3 LYS 114 - HA ASN 54 far 3 67 5 - 6.3-14.3 HB2 ASP 40 - HA ASN 54 far 0 83 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 10434 from aliabs.peaks (4.82, 4.82, 53.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HA ASN 54 + HA ASN 54 OK 98 98 - 100 Peak 10435 from aliabs.peaks (3.62, 4.82, 53.04 ppm; 5.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 10436 from aliabs.peaks (1.95, 4.82, 53.04 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 52 - HA ASN 54 lone 15 83 100 18 5.2-6.4 ~3622=6, 10447/3.0=5...(5) HG2 PRO 52 - HA ASN 54 far 0 84 0 - 7.2-9.0 HB3 MET 11 - HA ASN 54 far 0 95 0 - 10.0-27.3 Violated in 20 structures by 0.78 A. Peak 10437 from aliabs.peaks (1.67, 4.82, 53.04 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 114 - HA ASN 54 far 0 84 0 - 7.8-12.2 Violated in 20 structures by 4.87 A. Peak 10438 from aliabs.peaks (1.59, 4.82, 53.04 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: HG2 ARG 145 - HA ASN 54 far 0 56 0 - 8.4-31.7 HG3 ARG 145 - HA ASN 54 far 0 56 0 - 9.0-31.0 Violated in 20 structures by 12.00 A. Peak 10439 from aliabs.peaks (4.80, 2.74, 39.16 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.85: * HA ASN 54 + HB2 ASN 54 OK 85 85 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10440 from aliabs.peaks (4.80, 2.84, 39.16 ppm; 5.90 A): 1 out of 2 assignments used, quality = 0.85: * HA ASN 54 + HB3 ASN 54 OK 85 85 100 100 2.4-3.0 3.0=100 HA ASN 54 - HB2 ASP 40 far 0 43 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 10441 from aliabs.peaks (2.84, 2.84, 39.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASN 54 + HB3 ASN 54 OK 100 100 - 100 HB2 ASN 139 + HB2 ASN 139 OK 53 53 - 100 HB2 ASP 40 + HB2 ASP 40 OK 45 45 - 100 Peak 10442 from aliabs.peaks (2.73, 2.84, 39.16 ppm; 2.95 A): 2 out of 12 assignments used, quality = 0.99: HB2 ASN 54 + HB3 ASN 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 ASP 40 + HB2 ASP 40 OK 46 46 100 100 1.8-1.8 1.8=100 HE2 LYS 114 - HB2 ASN 139 far 2 36 5 - 2.4-15.1 HB3 PHE 43 - HB2 ASP 40 far 0 55 0 - 5.9-9.0 HB3 PHE 43 - HB3 ASN 54 far 0 98 0 - 6.0-12.1 HE2 LYS 114 - HB3 ASN 54 far 0 65 0 - 6.4-16.7 HG3 MET 113 - HB2 ASN 139 far 0 59 0 - 6.5-12.2 HB3 ASP 137 - HB2 ASN 139 far 0 45 0 - 6.7-8.8 HB2 ASN 84 - HB2 ASN 139 far 0 59 0 - 7.4-15.0 HB3 ASP 16 - HB3 ASN 54 far 0 99 0 - 8.1-20.1 HB3 MET 46 - HB3 ASN 54 far 0 96 0 - 9.2-13.3 HB3 MET 46 - HB2 ASP 40 far 0 52 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 10444 from aliabs.peaks (2.83, 2.74, 39.16 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASN 54 + HB2 ASN 54 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 ASP 40 + HB3 ASP 40 OK 83 83 100 100 1.8-1.8 1.8=100 HE3 LYS 114 - HB2 ASN 54 far 5 92 5 - 4.2-14.8 HE3 LYS 114 - HB3 TYR 70 far 0 49 0 - 7.4-13.0 Violated in 0 structures by 0.00 A. Peak 10445 from aliabs.peaks (2.74, 2.74, 39.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 54 + HB2 ASN 54 OK 100 100 - 100 HB3 ASP 40 + HB3 ASP 40 OK 82 82 - 100 HB3 TYR 70 + HB3 TYR 70 OK 48 48 - 100 Peak 10446 from aliabs.peaks (2.02, 2.74, 39.16 ppm; 4.93 A): 2 out of 16 assignments used, quality = 0.97: HB3 GLU 37 + HB3 ASP 40 OK 85 86 100 98 4.9-6.2 3.0/883=53, ~757=48...(12) HB2 GLU 37 + HB3 ASP 40 OK 84 85 100 98 5.0-6.4 3.0/883=53, ~757=48...(12) HB3 ARG 124 - HB3 TYR 70 poor 20 30 65 - 4.2-8.3 QE MET 113 - HB3 TYR 70 poor 14 47 30 - 4.5-10.9 HG3 PRO 52 - HB2 ASN 54 poor 12 81 25 58 4.7-10.1 ~10436=43, 2.3/10447=17...(6) HB3 LYS 34 - HB3 TYR 70 far 0 55 0 - 6.5-16.6 QE MET 11 - HB2 ASN 54 far 0 68 0 - 6.9-21.8 HB2 GLN 111 - HB3 TYR 70 far 0 32 0 - 7.7-11.1 HG3 GLU 122 - HB3 TYR 70 far 0 56 0 - 8.2-12.2 HB3 LYS 34 - HB3 ASP 40 far 0 81 0 - 8.8-11.2 HG3 GLU 122 - HB3 ASP 40 far 0 83 0 - 8.8-17.6 QE MET 59 - HB3 TYR 70 far 0 52 0 - 9.0-13.4 HB2 PRO 33 - HB3 ASP 40 far 0 69 0 - 9.2-13.9 HB2 GLU 37 - HB3 TYR 70 far 0 58 0 - 9.3-14.4 HB3 GLU 37 - HB3 TYR 70 far 0 59 0 - 9.4-15.3 QE MET 113 - HB2 ASN 54 far 0 89 0 - 9.8-15.7 Violated in 13 structures by 0.26 A. Peak 10447 from aliabs.peaks (1.92, 2.74, 39.16 ppm; 5.84 A): 3 out of 12 assignments used, quality = 0.82: QE MET 68 + HB3 TYR 70 OK 49 55 90 99 5.5-8.0 8520/8504=87...(6) HB3 LEU 69 + HB3 TYR 70 OK 41 43 100 97 3.6-7.2 4.6/6712=71...(14) HB3 PRO 52 + HB2 ASN 54 OK 40 96 80 52 5.2-8.3 10436/3.0=26...(7) HG2 PRO 52 - HB2 ASN 54 far 5 95 5 - 6.5-10.8 HB3 GLN 111 - HB3 TYR 70 far 3 32 10 - 7.1-11.1 HB3 GLN 111 - HB2 ASN 54 far 0 65 0 - 8.4-12.9 HB3 GLU 122 - HB3 TYR 70 far 0 32 0 - 8.6-12.8 HG13 ILE 83 - HB3 TYR 70 far 0 59 0 - 8.7-11.9 HB3 LEU 132 - HB3 TYR 70 far 0 52 0 - 8.8-12.5 HB2 PRO 118 - HB3 TYR 70 far 0 58 0 - 9.0-13.3 HB3 LYS 24 - HB3 TYR 70 far 0 32 0 - 9.2-15.5 HB3 LYS 24 - HB3 ASP 40 far 0 50 0 - 9.6-19.6 Violated in 0 structures by 0.00 A. Peak 10448 from aliabs.peaks (8.61, 2.84, 39.16 ppm; 4.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 10449 from aliabs.peaks (8.61, 2.74, 39.16 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.49: H LEU 42 + HB3 ASP 40 OK 30 43 100 69 4.2-5.6 3.7/6296=35, 6305/3.3=20...(8) H LEU 69 + HB3 TYR 70 OK 27 35 90 86 4.8-6.5 4.0/6712=55, 6720/4.4=35...(10) H LEU 72 - HB3 TYR 70 poor 13 51 25 - 4.9-6.9 H LEU 42 - HB3 TYR 70 far 0 27 0 - 8.2-13.0 Violated in 2 structures by 0.01 A. Peak 10450 from aliabs.peaks (7.40, 1.03, 20.95 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.75: H LYS 114 + QG2 THR 110 OK 65 66 100 100 3.4-4.1 3729/9333=66...(21) H LYS 114 + QG2 VAL 53 OK 28 96 35 84 5.5-8.3 9833/2.1=42...(12) H ASP 41 - QG2 VAL 53 far 0 87 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 10451 from aliabs.peaks (1.53, 1.04, 21.00 ppm; 4.37 A): 0 out of 7 assignments used, quality = 0.00: HG3 PRO 57 - QG2 THR 110 far 10 98 10 - 5.5-8.1 HG3 ARG 55 - QG2 VAL 53 far 0 37 0 - 5.9-9.7 HG3 PRO 57 - QG2 VAL 53 far 0 69 0 - 6.5-9.6 HG3 ARG 55 - QG2 THR 110 far 0 60 0 - 7.3-13.7 QB ALA 135 - QG2 THR 110 far 0 97 0 - 7.5-9.7 HB2 LYS 123 - QG2 VAL 53 far 0 63 0 - 9.3-12.6 HB3 LEU 79 - QG2 THR 110 far 0 81 0 - 9.7-12.4 Violated in 20 structures by 1.44 A. Peak 10452 from aliabs.peaks (1.76, 1.04, 21.00 ppm; 6.19 A): 1 out of 16 assignments used, quality = 0.46: HG LEU 66 + QG2 VAL 53 OK 46 73 100 62 4.3-7.2 2.1/9862=26, ~9869=20...(9) HB3 ARG 55 - QG2 VAL 53 poor 16 52 65 49 5.4-8.4 8249/2.1=25...(5) HG LEU 39 - QG2 VAL 53 poor 8 67 40 31 6.7-9.6 3.7/8240=13, 851/9862=11...(4) HG LEU 66 - QG2 THR 110 far 5 100 5 - 7.5-10.3 HB3 MET 59 - QG2 THR 110 far 5 90 5 - 7.7-11.5 HB3 ARG 55 - QG2 THR 110 far 4 81 5 - 6.1-12.2 HG3 ARG 140 - QG2 THR 110 lone 3 78 100 4 5.3-7.7 1.8/9289=1 HB2 ARG 49 - QG2 VAL 53 far 0 52 0 - 7.9-10.9 HB3 ARG 35 - QG2 VAL 53 far 0 71 0 - 7.9-13.8 HB ILE 58 - QG2 THR 110 far 0 57 0 - 8.3-11.7 HB2 PRO 12 - QG2 THR 110 far 0 100 0 - 8.8-19.9 HB ILE 83 - QG2 THR 110 far 0 98 0 - 9.0-10.3 HB2 ARG 49 - QG2 THR 110 far 0 81 0 - 9.3-12.0 HG3 ARG 140 - QG2 VAL 53 far 0 50 0 - 9.4-15.7 HG LEU 95 - QG2 THR 110 far 0 100 0 - 9.5-14.5 HB2 PRO 12 - QG2 VAL 53 far 0 73 0 - 9.8-21.6 Violated in 6 structures by 0.14 A. Peak 10453 from aliabs.peaks (2.41, 3.27, 50.40 ppm; 5.21 A): 3 out of 4 assignments used, quality = 0.98: HG3 GLN 47 + HD2 PRO 52 OK 76 90 85 100 3.8-7.3 3.6/10673=66, 10315=46...(17) QE MET 46 + HD2 PRO 52 OK 75 95 80 99 4.6-7.6 10700/4.6=66...(11) HG2 GLN 47 + HD2 PRO 52 OK 63 90 70 100 4.2-7.5 3.6/10673=66, ~10678=41...(17) HG2 MET 46 - HD2 PRO 52 far 5 98 5 - 6.2-8.3 Violated in 2 structures by 0.04 A. Peak 10454 from aliabs.peaks (3.80, 3.54, 50.40 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 47 + HD3 PRO 52 OK 100 100 100 100 1.8-4.9 10674/3.0=75...(16) HA3 GLY 50 + HD3 PRO 52 OK 81 81 100 100 2.7-4.7 1.8/9831=67, 3.6/8205=66...(13) Violated in 0 structures by 0.00 A. Peak 10455 from aliabs.peaks (2.40, 3.54, 50.40 ppm; 5.26 A): 3 out of 4 assignments used, quality = 0.90: QE MET 46 + HD3 PRO 52 OK 67 90 75 99 4.7-7.5 10700/8233=63...(12) HG3 GLN 47 + HD3 PRO 52 OK 46 85 55 99 3.4-7.7 3.6/10672=60, ~10678=42...(18) HG2 GLN 47 + HD3 PRO 52 OK 46 85 55 99 4.0-7.5 3.6/10672=60, ~10678=42...(18) HG2 MET 46 - HD3 PRO 52 far 15 99 15 - 5.3-8.7 Violated in 5 structures by 0.13 A. Peak 10456 from aliabs.peaks (2.41, 4.10, 62.20 ppm; 4.01 A): 4 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + HA PRO 52 OK 88 95 95 98 3.6-5.6 3.6/8174=50, 10680=36...(17) HG2 GLN 47 + HA PRO 52 OK 88 95 95 98 3.4-5.6 3.6/8174=50, 10680=36...(17) QE MET 46 + HA PRO 52 OK 84 97 95 91 1.9-6.1 10687/3.6=37, 10694=32...(15) HG2 MET 46 + HA PRO 52 OK 79 96 100 82 2.3-5.2 10715/2.3=44...(12) Violated in 0 structures by 0.00 A. Peak 10457 from aliabs.peaks (3.81, 4.10, 62.20 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 47 + HA PRO 52 OK 99 99 100 100 1.4-3.4 8174=98, 10674/2.3=85...(16) HA3 GLY 50 - HA PRO 52 far 0 99 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 10458 from aliabs.peaks (3.82, 2.05, 32.05 ppm; 4.50 A): 2 out of 2 assignments used, quality = 0.99: HA GLN 47 + HB2 PRO 52 OK 97 97 100 100 1.8-3.4 10674=95, 8174/2.3=75...(20) HA3 GLY 50 + HB2 PRO 52 OK 84 100 85 99 5.3-6.9 ~9831=40, ~8230=38...(13) Violated in 0 structures by 0.00 A. Peak 10459 from aliabs.peaks (2.33, 4.10, 62.20 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 99 99 100 100 1.7-5.2 2.9/8174=76, ~10678=49...(18) HB2 GLN 47 + HA PRO 52 OK 62 63 100 100 1.8-3.9 2.9/8174=76, ~10674=49...(16) Violated in 0 structures by 0.00 A. Peak 10460 from aliabs.peaks (2.04, 0.97, 18.95 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: HB2 PRO 52 + QG2 THR 51 OK 96 96 100 100 5.3-6.1 3.0/8214=90, 3.0/8215=83...(15) HG3 GLU 122 - QG2 THR 51 far 0 60 0 - 7.4-11.6 Violated in 20 structures by 0.43 A. Peak 10461 from aliabs.peaks (1.91, 0.97, 18.95 ppm; 5.72 A): 3 out of 10 assignments used, quality = 0.97: HB3 PRO 52 + QG2 THR 51 OK 78 78 100 100 6.1-6.8 3.0/8214=96, 3.0/8215=92...(9) HG2 PRO 52 + QG2 THR 51 OK 76 76 100 100 5.9-6.3 2.3/8214=100...(9) HB2 PRO 118 + QG2 THR 51 OK 40 92 45 96 5.4-8.9 11511/8216=54...(11) HB3 LEU 132 - QG2 THR 51 far 11 76 15 - 6.0-9.6 HB2 ARG 140 - QG2 THR 51 far 5 96 5 - 5.2-12.0 HB3 ARG 140 - QG2 THR 51 far 4 76 5 - 4.0-12.1 HB ILE 136 - QG2 THR 51 lone 1 83 25 4 5.1-9.2 9675/11513=1 HB3 GLN 111 - QG2 THR 51 far 0 89 0 - 7.9-10.2 HB3 ARG 141 - QG2 THR 51 far 0 65 0 - 8.8-15.6 HG13 ILE 83 - QG2 THR 51 far 0 93 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 10462 from aliabs.peaks (3.20, 0.97, 18.95 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.98: HG3 MET 46 + QG2 THR 51 OK 93 93 100 100 4.0-5.5 3.3/10700=67, ~10695=58...(11) HB3 TYR 117 + QG2 THR 51 OK 73 92 100 80 2.7-5.6 2.7/10648=31...(16) HD2 ARG 140 - QG2 THR 51 far 14 90 15 - 2.7-11.0 HD3 ARG 140 - QG2 THR 51 far 9 90 10 - 2.7-10.9 HD2 ARG 144 - QG2 THR 51 far 0 90 0 - 7.9-18.4 HD3 ARG 144 - QG2 THR 51 far 0 97 0 - 8.8-18.8 HA LEU 39 - QG2 THR 51 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 10463 from aliabs.peaks (4.27, 0.97, 18.95 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 49 + QG2 THR 51 OK 98 100 100 98 4.1-4.6 3.6/8192=44...(14) HA2 GLY 50 + QG2 THR 51 OK 92 93 100 98 3.5-4.8 3.6/6489=59...(12) HA ARG 140 - QG2 THR 51 far 3 65 5 - 4.7-13.5 HA PRO 118 - QG2 THR 51 far 0 60 0 - 6.0-9.1 HA ARG 141 - QG2 THR 51 far 0 57 0 - 7.9-15.4 HA GLU 142 - QG2 THR 51 far 0 85 0 - 9.0-18.8 HA SER 138 - QG2 THR 51 far 0 100 0 - 9.5-15.1 HA ALA 135 - QG2 THR 51 far 0 99 0 - 10.0-13.6 Violated in 15 structures by 0.06 A. Peak 10464 from aliabs.peaks (1.99, 4.25, 44.44 ppm; 6.55 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 52 + HA2 GLY 50 OK 99 99 100 100 5.3-7.4 2.3/9831=99, 2.3/8230=98...(15) QE MET 113 - HA2 GLY 50 far 15 97 15 - 6.3-13.6 Violated in 16 structures by 0.37 A. Peak 10465 from aliabs.peaks (1.93, 4.25, 44.44 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 52 + HA2 GLY 50 OK 99 99 100 100 4.2-6.7 2.3/9831=100...(15) HB3 PRO 52 + HA2 GLY 50 OK 75 99 75 100 6.5-8.5 3.0/9831=97, 3.0/8230=95...(15) HB2 ARG 140 - HA2 GLY 50 far 5 100 5 - 6.6-17.6 HB ILE 136 - HA2 GLY 50 far 0 100 0 - 9.1-15.8 HB2 PRO 118 - HA2 GLY 50 far 0 100 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 10466 from aliabs.peaks (0.96, 4.27, 55.41 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 51 + HA ARG 49 OK 97 97 100 100 4.1-4.6 11393/3.0=72...(14) QG1 VAL 53 - HA ARG 49 far 0 76 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 10467 from aliabs.peaks (0.96, 1.74, 30.11 ppm; 5.83 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 51 + HB2 ARG 49 OK 99 99 100 100 3.1-3.6 11393=94, 6489/8220=89...(14) QG2 ILE 91 - HB3 ARG 109 poor 8 30 25 - 6.5-9.6 QG1 VAL 53 - HB2 ARG 49 far 0 68 0 - 8.0-11.5 QG2 THR 51 - HB3 ARG 109 far 0 37 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 10468 from aliabs.peaks (0.95, 1.36, 30.11 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.89: QG2 THR 51 + HB3 ARG 49 OK 89 89 100 100 1.9-2.3 11393/1.8=73...(13) QG1 VAL 53 - HB3 ARG 49 lone 0 90 25 1 6.6-10.3 Violated in 0 structures by 0.00 A. Peak 10469 from aliabs.peaks (4.22, 1.61, 25.35 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.99: HA PHE 45 + HG3 LYS 48 OK 99 100 100 99 2.4-4.6 8186/1.8=76...(13) HA PHE 67 + HG3 LYS 34 OK 30 60 55 91 1.7-14.5 3.6/9798=29...(27) HA PHE 43 - HG3 LYS 48 far 0 71 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 10470 from aliabs.peaks (3.53, 3.81, 59.57 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 52 + HA GLN 47 OK 99 99 100 100 1.8-4.9 3.0/10674=94...(17) HB2 PHE 45 - HA GLN 47 far 0 99 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 10471 from aliabs.peaks (3.25, 3.81, 59.57 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.94: HD2 PRO 52 + HA GLN 47 OK 94 95 100 100 2.1-4.4 3.0/10674=82...(17) Violated in 0 structures by 0.00 A. Peak 10472 from aliabs.peaks (2.06, 3.81, 59.57 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 52 + HA GLN 47 OK 99 100 100 99 1.8-3.4 2.3/8174=65...(20) HD2 ARG 49 - HA GLN 47 far 4 71 5 - 5.1-8.5 Violated in 0 structures by 0.00 A. Peak 10473 from aliabs.peaks (1.90, 3.81, 59.57 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: HB3 LYS 48 - HA GLN 47 far 0 81 0 - 5.5-6.6 HB2 LYS 48 - HA GLN 47 far 0 65 0 - 5.8-6.6 HB3 ARG 140 - HA GLN 47 far 0 100 0 - 8.7-19.0 Violated in 20 structures by 1.39 A. Peak 10474 from aliabs.peaks (1.89, 2.36, 28.08 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.82: HB3 LYS 48 + HB2 GLN 47 OK 82 87 95 99 4.9-7.5 10970/2.9=48...(18) HB2 LYS 48 - HB2 GLN 47 poor 15 73 20 - 6.3-7.5 Violated in 18 structures by 0.79 A. Peak 10475 from aliabs.peaks (2.07, 2.36, 28.08 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.95: HB2 PRO 52 + HB2 GLN 47 OK 95 95 100 100 1.6-3.6 10472/2.9=85...(34) HD2 ARG 49 - HB2 GLN 47 far 5 92 5 - 6.8-10.3 Violated in 0 structures by 0.00 A. Peak 10476 from aliabs.peaks (4.16, 2.36, 28.08 ppm; 5.19 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB2 GLN 47 OK 100 100 100 100 5.0-6.7 3.0/1099=76, ~1109=53...(20) HB2 SER 44 + HB2 GLN 47 OK 70 100 70 100 5.5-7.5 3.0/1099=76, ~1109=53...(20) Violated in 11 structures by 0.31 A. Peak 10477 from aliabs.peaks (4.09, 2.42, 33.14 ppm; 4.33 A): 2 out of 9 assignments used, quality = 0.99: HA PRO 52 + HG3 GLN 47 OK 89 90 100 98 3.6-5.6 8174/3.6=55, ~10678=32...(18) HA PRO 52 + HG2 GLN 47 OK 89 90 100 98 3.4-5.6 8174/3.6=55, ~10678=32...(18) HD3 PRO 118 - HG3 GLN 133 poor 20 99 20 - 3.7-9.9 HD3 PRO 118 - HG2 GLN 133 far 15 99 15 - 4.8-9.4 HA LEU 132 - HG3 GLN 133 far 10 95 10 - 5.3-7.1 HA LEU 132 - HG2 GLN 133 far 0 96 0 - 6.2-7.9 HA VAL 53 - HG2 GLN 47 far 0 99 0 - 6.9-9.6 HA VAL 53 - HG3 GLN 47 far 0 99 0 - 7.5-9.4 HB THR 110 - HG3 GLN 133 far 0 80 0 - 8.9-13.2 Violated in 4 structures by 0.06 A. Peak 10478 from aliabs.peaks (8.41, 2.42, 18.74 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.96: H TYR 117 + QE MET 46 OK 96 99 100 97 2.2-6.3 9390/10696=61...(15) Violated in 6 structures by 0.27 A. Peak 10479 from aliabs.peaks (8.12, 2.42, 18.74 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + QE MET 46 OK 100 100 100 100 2.6-4.2 3.0/10696=98...(18) Violated in 0 structures by 0.00 A. Peak 10481 from aliabs.peaks (2.82, 2.42, 18.74 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.80: HE3 LYS 114 + QE MET 46 OK 80 100 90 89 3.1-7.3 10209/8170=52...(7) HB3 ASN 54 - QE MET 46 far 4 76 5 - 6.0-10.6 HB3 ASP 41 - QE MET 46 far 0 76 0 - 6.4-10.1 HB2 ASN 139 - QE MET 46 far 0 99 0 - 7.4-15.9 HB2 ASP 40 - QE MET 46 far 0 100 0 - 7.4-11.5 HB3 ASN 139 - QE MET 46 far 0 87 0 - 8.5-16.9 Violated in 11 structures by 0.61 A. Peak 10482 from aliabs.peaks (2.95, 2.42, 18.74 ppm; 4.26 A): 2 out of 8 assignments used, quality = 1.00: HB2 TYR 115 + QE MET 46 OK 100 100 100 100 2.0-4.8 2.9/10696=85...(19) HB2 TYR 119 + QE MET 46 OK 31 93 45 74 3.2-8.2 8149/10701=47...(7) HE3 LYS 48 - QE MET 46 far 0 100 0 - 6.3-9.6 HE2 LYS 48 - QE MET 46 far 0 100 0 - 6.8-10.6 HB3 TYR 27 - QE MET 46 far 0 87 0 - 6.8-17.0 HB3 PHE 67 - QE MET 46 far 0 100 0 - 8.5-13.2 HB3 ASN 130 - QE MET 46 far 0 92 0 - 9.5-14.4 HA VAL 71 - QE MET 46 far 0 60 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 10483 from aliabs.peaks (3.11, 2.42, 18.74 ppm; 4.43 A): 0 out of 6 assignments used, quality = 0.00: HA TYR 119 - QE MET 46 poor 20 98 20 - 5.0-9.2 HD3 ARG 145 - QE MET 46 far 0 100 0 - 7.8-22.9 HD2 ARG 109 - QE MET 46 far 0 100 0 - 8.8-13.4 HD2 ARG 145 - QE MET 46 far 0 100 0 - 8.9-22.8 HA LEU 79 - QE MET 46 far 0 68 0 - 9.3-13.3 HA VAL 80 - QE MET 46 far 0 87 0 - 9.8-13.7 Violated in 20 structures by 2.49 A. Peak 10485 from aliabs.peaks (4.07, 2.42, 18.74 ppm; 4.07 A): 2 out of 5 assignments used, quality = 0.81: HA VAL 53 + QE MET 46 OK 69 98 70 100 2.0-6.8 3.0/10489=69...(29) HD3 PRO 118 + QE MET 46 OK 39 87 60 75 3.5-8.4 4.8/10478=31...(12) HA LEU 132 - QE MET 46 far 0 99 0 - 8.7-13.4 HA LYS 24 - QE MET 46 far 0 85 0 - 9.5-16.8 HA LYS 34 - QE MET 46 far 0 100 0 - 10.0-15.2 Violated in 8 structures by 0.22 A. Peak 10486 from aliabs.peaks (4.19, 2.42, 18.74 ppm; 4.74 A): 1 out of 7 assignments used, quality = 0.96: HA PHE 43 + QE MET 46 OK 96 99 100 97 1.7-5.2 971/1084=56...(19) HA PHE 45 - QE MET 46 poor 13 63 20 - 5.7-7.7 HA GLU 120 - QE MET 46 far 0 68 0 - 6.5-11.2 HA PHE 38 - QE MET 46 far 0 81 0 - 7.0-12.3 HA PHE 67 - QE MET 46 far 0 95 0 - 8.1-12.5 HA CYS 121 - QE MET 46 far 0 92 0 - 9.2-14.0 HA LEU 64 - QE MET 46 far 0 97 0 - 9.7-13.1 Violated in 2 structures by 0.03 A. Peak 10487 from aliabs.peaks (4.36, 2.42, 18.74 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.78: HB THR 51 + QE MET 46 OK 78 100 80 98 3.8-7.3 2.1/10700=77, 8223=69...(11) HA ILE 56 - QE MET 46 far 4 83 5 - 4.7-9.2 HA TYR 70 - QE MET 46 far 0 89 0 - 6.6-11.7 HA ASP 65 - QE MET 46 far 0 100 0 - 6.9-12.1 Violated in 18 structures by 0.93 A. Peak 10488 from aliabs.peaks (4.53, 2.42, 18.74 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA TYR 115 + QE MET 46 OK 97 100 100 97 1.2-4.1 10277=47, 3.7/8170=38...(19) Violated in 1 structures by 0.04 A. Peak 10489 from aliabs.peaks (2.11, 2.42, 18.74 ppm; 3.55 A): 1 out of 9 assignments used, quality = 0.57: HB VAL 53 + QE MET 46 OK 57 89 65 99 2.9-5.8 2.1/10493=60...(23) HG2 PRO 118 - QE MET 46 far 10 100 10 - 3.0-9.1 HG2 GLU 122 - QE MET 46 far 0 85 0 - 6.8-11.5 HB2 PRO 129 - QE MET 46 far 0 71 0 - 6.9-11.5 HB2 GLN 133 - QE MET 46 far 0 57 0 - 7.2-12.0 HG2 GLN 111 - QE MET 46 far 0 92 0 - 7.4-10.6 HB VAL 73 - QE MET 46 far 0 99 0 - 9.0-13.3 HB3 GLN 25 - QE MET 46 far 0 96 0 - 9.9-16.4 HB3 LYS 36 - QE MET 46 far 0 97 0 - 10.0-14.1 Violated in 17 structures by 0.99 A. Peak 10490 from aliabs.peaks (1.66, 2.42, 18.74 ppm; 4.65 A): 1 out of 11 assignments used, quality = 0.91: HB2 LYS 114 + QE MET 46 OK 91 97 95 99 1.7-6.2 10258/8170=62...(13) HG2 ARG 140 - QE MET 46 far 5 99 5 - 5.2-14.1 HG13 ILE 136 - QE MET 46 far 5 99 5 - 5.4-12.1 HD2 LYS 48 - QE MET 46 far 0 100 0 - 6.2-9.7 HD3 LYS 48 - QE MET 46 far 0 96 0 - 6.8-9.3 HB2 PRO 57 - QE MET 46 far 0 100 0 - 7.2-12.1 HG LEU 26 - QE MET 46 far 0 60 0 - 8.0-12.1 HB2 ARG 145 - QE MET 46 far 0 99 0 - 8.2-21.1 HG2 ARG 124 - QE MET 46 far 0 99 0 - 8.3-14.3 HB3 LEU 26 - QE MET 46 far 0 93 0 - 9.1-13.5 HB2 LEU 95 - QE MET 46 far 0 100 0 - 9.4-15.6 Violated in 5 structures by 0.21 A. Peak 10491 from aliabs.peaks (1.42, 2.42, 18.74 ppm; 4.35 A): 3 out of 6 assignments used, quality = 0.98: HG LEU 116 + QE MET 46 OK 88 95 100 93 3.2-5.8 11029/10701=36...(21) HD2 LYS 114 + QE MET 46 OK 66 99 70 95 4.0-7.7 3826/10481=60...(9) HG2 ARG 49 + QE MET 46 OK 50 83 80 76 3.0-6.9 3.0/10693=32...(13) HG2 LYS 48 - QE MET 46 far 0 68 0 - 6.6-9.5 HG2 LYS 24 - QE MET 46 far 0 63 0 - 7.0-18.6 HB2 ARG 109 - QE MET 46 far 0 65 0 - 9.8-12.3 Violated in 5 structures by 0.04 A. Peak 10492 from aliabs.peaks (1.02, 2.42, 18.74 ppm; 3.03 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 53 + QE MET 46 OK 89 100 90 99 1.6-5.1 2.1/10489=49...(32) QD2 LEU 116 + QE MET 46 OK 37 97 45 84 1.7-5.5 9391/10701=30...(23) QD1 LEU 116 - QE MET 46 far 4 87 5 - 3.5-6.5 QG2 THR 110 - QE MET 46 far 0 83 0 - 4.6-7.7 QD2 LEU 69 - QE MET 46 far 0 100 0 - 5.5-9.8 HG12 ILE 136 - QE MET 46 far 0 78 0 - 6.5-12.7 Violated in 5 structures by 0.08 A. Peak 10493 from aliabs.peaks (0.92, 2.42, 18.74 ppm; 3.85 A): 1 out of 9 assignments used, quality = 0.85: QG1 VAL 53 + QE MET 46 OK 85 85 100 100 1.6-4.2 2.1/10489=76...(28) QG2 ILE 136 - QE MET 46 far 4 73 5 - 4.2-10.4 QG2 ILE 56 - QE MET 46 far 3 63 5 - 5.1-9.1 QG2 VAL 80 - QE MET 46 far 0 96 0 - 7.7-11.3 QD2 LEU 29 - QE MET 46 far 0 99 0 - 8.3-13.6 HB2 LEU 64 - QE MET 46 far 0 100 0 - 8.5-11.5 QG1 VAL 63 - QE MET 46 far 0 93 0 - 8.5-12.7 QG2 ILE 91 - QE MET 46 far 0 63 0 - 9.1-12.2 HB2 LEU 108 - QE MET 46 far 0 97 0 - 9.4-11.7 Violated in 2 structures by 0.03 A. Peak 10494 from aliabs.peaks (0.54, 2.42, 18.74 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 42 + QE MET 46 OK 90 96 95 99 1.8-5.7 10279/10488=52...(24) QD1 ILE 58 - QE MET 46 far 0 99 0 - 8.4-12.3 Violated in 5 structures by 0.25 A. Peak 10495 from aliabs.peaks (0.35, 2.42, 18.74 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + QE MET 46 OK 100 100 100 100 2.9-6.2 2.1/10701=99, ~10620=49...(18) HG2 LYS 123 - QE MET 46 far 0 97 0 - 7.3-12.5 Violated in 5 structures by 0.09 A. Peak 10496 from aliabs.peaks (1.02, 2.40, 34.70 ppm; 5.64 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 1.6-3.9 2.1/10709=83...(37) QD2 LEU 116 + HG2 MET 46 OK 88 98 90 100 2.5-7.5 9391/10708=63, 10232=43...(34) QD1 LEU 116 + HG2 MET 46 OK 42 85 50 99 5.2-9.7 2.1/10232=41, ~10232=29...(34) HG3 LYS 114 - HG2 MET 46 far 6 60 10 - 7.0-9.7 QD2 LEU 69 - HG2 MET 46 far 0 100 0 - 7.5-12.7 QG2 THR 110 - HG2 MET 46 far 0 85 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 10497 from aliabs.peaks (1.02, 2.72, 31.74 ppm; 5.06 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 1.9-4.9 10707/3.0=76...(27) QD2 LEU 116 + HB3 MET 46 OK 70 98 75 95 3.2-7.4 10232/3.0=32...(27) QD1 LEU 116 - HB3 MET 46 poor 17 85 20 - 5.6-9.0 HG3 LYS 114 - HB3 MET 46 far 9 60 15 - 6.5-9.7 QD2 LEU 69 - HB3 MET 46 far 0 100 0 - 7.3-12.4 QG2 THR 110 - HB3 MET 46 far 0 85 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 10498 from aliabs.peaks (1.03, 2.19, 31.74 ppm; 5.88 A): 8 out of 14 assignments used, quality = 1.00: QG2 VAL 53 + HB2 MET 46 OK 99 99 100 100 2.4-5.2 10707/3.0=89...(22) QD2 LEU 116 + HB2 MET 46 OK 98 100 100 98 3.9-6.9 10232/3.0=41...(22) QD2 LEU 69 + HB3 PRO 57 OK 49 91 60 91 3.3-9.0 8464/3.0=65...(11) QG2 THR 110 + HB3 PRO 57 OK 47 97 95 51 5.0-7.8 9278/10704=27...(3) HB2 LEU 116 + HB2 MET 46 OK 44 83 55 96 4.5-8.7 ~10497=26, ~10232=24...(23) QD1 LEU 116 + HB2 MET 46 OK 35 60 60 98 5.8-8.4 ~10497=31, ~10232=30...(24) HG3 LYS 114 + HB2 MET 46 OK 29 85 55 62 4.9-8.2 10203/10704=26...(8) QG2 VAL 53 + HB3 PRO 57 OK 25 98 30 84 6.2-10.2 9808/10589=58...(6) QD2 LEU 116 - HB3 PRO 57 far 10 100 10 - 6.7-11.5 QD1 LEU 116 - HB3 PRO 57 far 9 59 15 - 5.7-10.4 HG3 LYS 114 - HB3 PRO 57 far 8 84 10 - 5.9-11.5 QG2 THR 110 - HB2 MET 46 far 5 98 5 - 7.2-10.2 QD2 LEU 69 - HB2 MET 46 far 5 92 5 - 7.2-12.7 HB2 LEU 116 - HB3 PRO 57 far 0 82 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 10499 from aliabs.peaks (0.90, 2.19, 31.74 ppm; 6.80 A): 3 out of 11 assignments used, quality = 0.99: QG2 ILE 56 + HB3 PRO 57 OK 92 92 100 100 4.2-4.9 10621/2.3=65...(27) HB2 LEU 64 + HB3 PRO 57 OK 91 91 100 100 3.0-6.0 ~10424=90, ~10593=90...(44) QG1 VAL 63 + HB3 PRO 57 OK 30 62 55 89 5.1-8.7 ~8359=34, ~8362=34...(9) HB2 LEU 108 - HB3 PRO 57 poor 14 70 20 - 5.0-11.0 QD1 ILE 101 - HB3 PRO 57 lone 12 96 75 17 5.1-9.5 9181/1053=7, 9181/1053=4...(5) QG2 ILE 136 - HB2 MET 46 far 10 97 10 - 6.4-12.0 QG2 ILE 101 - HB3 PRO 57 lone 8 95 60 14 4.5-10.7 9186/1053=4, 9186/1053=2...(6) QD1 LEU 97 - HB3 PRO 57 lone 5 97 40 14 3.9-11.9 9128/1053=5, 1842/8265=4 QD2 LEU 29 - HB3 PRO 57 far 0 82 0 - 8.9-14.0 QG2 ILE 56 - HB2 MET 46 far 0 93 0 - 9.4-12.8 QG2 ILE 136 - HB3 PRO 57 far 0 96 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 10500 from aliabs.peaks (0.65, 2.19, 31.74 ppm; 5.14 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 64 + HB3 PRO 57 OK 100 100 100 100 2.3-4.6 10593/1.8=99...(41) QD1 ILE 56 + HB3 PRO 57 OK 79 99 80 100 4.8-6.9 8268/2.3=48, 8267/2.3=43...(33) HB3 LEU 116 + HB2 MET 46 OK 27 83 35 94 4.8-8.6 ~10497=20, ~10232=18...(26) QD2 LEU 79 - HB2 MET 46 far 0 90 0 - 6.9-10.0 QD1 ILE 56 - HB2 MET 46 far 0 100 0 - 7.8-11.2 HB3 LEU 116 - HB3 PRO 57 far 0 82 0 - 8.4-14.0 QD2 LEU 64 - HB2 MET 46 far 0 100 0 - 8.9-11.1 QD2 LEU 79 - HB3 PRO 57 far 0 89 0 - 9.3-13.3 QD1 ILE 83 - HB3 PRO 57 far 0 59 0 - 9.8-13.3 QD1 ILE 83 - HB2 MET 46 far 0 60 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 10501 from aliabs.peaks (0.97, 3.91, 56.95 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 51 + HA MET 46 OK 99 99 100 100 2.6-5.1 8216/8194=65...(14) HG12 ILE 136 - HA MET 46 far 0 65 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 10502 from aliabs.peaks (6.68, 4.16, 62.77 ppm; 4.47 A): 0 out of 4 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 100 0 - 9.0-16.0 QE TYR 27 - HB3 SER 44 far 0 100 0 - 9.1-16.4 HZ PHE 43 - HB3 SER 44 far 0 60 0 - 9.3-11.7 HZ PHE 43 - HB2 SER 44 far 0 60 0 - 9.6-11.6 Violated in 20 structures by 4.39 A. Peak 10503 from aliabs.peaks (8.83, 4.16, 62.77 ppm; 4.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 10505 from aliabs.peaks (2.84, 4.16, 62.77 ppm; 5.38 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 40 - HB2 SER 44 poor 19 96 20 - 6.4-10.5 HB2 ASP 40 - HB3 SER 44 far 14 96 15 - 6.7-10.3 Violated in 20 structures by 1.77 A. Peak 10506 from aliabs.peaks (6.32, 0.35, 25.42 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.95: QD TYR 119 + QD2 LEU 42 OK 87 87 100 100 1.5-4.1 10735=99, 8160/2.1=92...(26) QE PHE 38 + QD2 LEU 42 OK 65 76 90 95 1.8-6.9 2.2/4741=42...(18) Violated in 0 structures by 0.00 A. Peak 10507 from aliabs.peaks (8.68, 0.35, 25.42 ppm; 5.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 10508 from aliabs.peaks (8.81, 0.35, 25.42 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD2 LEU 42 OK 95 96 100 99 3.6-6.8 917/3.8=68, 6338/6330=65...(7) Violated in 11 structures by 0.22 A. Peak 10509 from aliabs.peaks (1.27, 4.47, 57.45 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.86: QG2 THR 102 + HA SER 103 OK 78 81 100 96 3.4-5.0 10187=78, 3371/10186=65...(7) QB ALA 104 + HA SER 103 OK 38 48 100 79 4.0-4.8 3.7/9209=48, 9205=30...(9) QG2 THR 99 - HA SER 103 far 0 81 0 - 6.0-11.6 HB3 LEU 97 - HA SER 103 far 0 80 0 - 7.5-12.1 Violated in 1 structures by 0.00 A. Peak 10510 from aliabs.peaks (8.30, 0.70, 22.14 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.63: H LEU 39 + QD2 LEU 39 OK 63 63 100 100 1.6-3.7 4.8=84, 2.9/862=82...(16) H VAL 71 - QD2 LEU 39 poor 16 81 20 - 4.8-9.3 H VAL 71 - QD2 LEU 87 far 0 52 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 10511 from aliabs.peaks (2.94, 0.03, 26.33 ppm; 5.84 A): 3 out of 7 assignments used, quality = 1.00: HB3 PHE 67 + QD1 LEU 39 OK 98 99 100 100 1.8-7.2 6655/8406=64...(26) HB2 TYR 115 + QD1 LEU 39 OK 84 99 90 95 5.3-9.0 9860/11159=36...(14) HB3 TYR 27 + QD1 LEU 39 OK 71 71 100 100 1.6-7.1 3.0/8046=97...(24) HB2 ASP 30 - QD1 LEU 39 far 6 63 10 - 5.6-10.8 HB3 HIS 14 - QD1 LEU 39 far 4 78 5 - 3.6-17.2 HB2 TYR 119 - QD1 LEU 39 far 0 99 0 - 8.6-11.4 HE3 LYS 93 - QD1 LEU 39 far 0 100 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 10513 from aliabs.peaks (8.29, 3.34, 39.24 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.78: H LEU 39 + HB3 PHE 38 OK 78 78 100 100 1.9-4.0 4.4=100 H VAL 71 - HB3 PHE 38 poor 14 65 35 62 6.5-12.3 5.0/8109=45...(5) Violated in 0 structures by 0.00 A. Peak 10514 from aliabs.peaks (8.29, 2.77, 39.24 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.94: H LEU 39 + HB2 PHE 38 OK 85 85 100 100 1.8-4.0 4.4=100 H LEU 39 + HB3 ASP 40 OK 60 62 100 97 4.5-5.8 6269/3.3=77, ~6279=43...(9) Violated in 0 structures by 0.00 A. Peak 10515 from aliabs.peaks (4.08, 2.02, 30.10 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.98: HA LYS 34 + HB2 GLU 37 OK 87 95 100 92 1.6-4.4 10918/3.0=47, 485=30...(17) HA LYS 34 + HB3 GLU 37 OK 81 96 95 89 2.7-5.7 10918/3.0=47, 485/1.8=27...(11) HD3 PRO 33 - HB2 GLU 37 far 0 98 0 - 5.9-9.1 HA LEU 26 - HB2 GLU 37 far 0 73 0 - 6.3-12.5 HD3 PRO 33 - HB3 GLU 37 far 0 99 0 - 7.0-10.5 HA LEU 26 - HB3 GLU 37 far 0 73 0 - 7.8-13.3 Violated in 3 structures by 0.03 A. Peak 10516 from aliabs.peaks (4.37, 1.73, 28.90 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: HA3 GLY 77 + HB3 GLU 81 OK 94 94 100 100 2.5-4.1 8768/3.0=64, 8773/3.0=63...(22) HA3 GLY 77 + HB2 GLU 81 OK 92 92 100 100 2.8-4.2 8768/3.0=64, 8773/3.0=63...(22) HA ASP 65 - HD2 LYS 36 far 0 98 0 - 8.5-14.3 HA TYR 70 - HB2 GLU 81 far 0 57 0 - 8.7-10.6 HA TYR 70 - HB3 GLU 81 far 0 60 0 - 8.9-12.1 HA ASP 30 - HD2 LYS 36 far 0 89 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 10517 from aliabs.peaks (3.98, 2.10, 32.12 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: HA MET 113 - HB2 PRO 129 far 0 61 0 - 6.5-9.8 HB3 SER 127 - HB2 PRO 129 far 0 65 0 - 8.0-9.8 HA LYS 114 - HB2 PRO 129 far 0 58 0 - 8.3-12.5 Violated in 20 structures by 2.91 A. Peak 10519 from aliabs.peaks (4.64, 1.96, 31.69 ppm; 6.70 A): 3 out of 8 assignments used, quality = 1.00: HA ASP 32 + HB2 LYS 34 OK 99 100 100 99 5.4-8.1 10798/6164=97, ~8090=19...(7) HA MET 11 + HB3 MET 11 OK 40 40 100 100 2.3-2.9 3.0=100 HA GLN 62 + HB3 PRO 98 OK 35 71 55 88 5.4-9.4 2.9/6577=35, ~10145=15...(21) HA MET 11 - HB3 PRO 98 poor 17 37 45 - 3.9-19.1 HA GLN 62 - HB3 MET 11 far 4 76 5 - 4.3-12.9 HA ASP 16 - HB3 MET 11 far 4 73 5 - 7.1-16.2 HA GLN 111 - HB3 MET 11 far 3 67 5 - 7.3-23.9 HA ARG 124 - HB2 LYS 34 lone 1 89 60 2 5.7-23.5 Violated in 0 structures by 0.00 A. Peak 10520 from aliabs.peaks (4.64, 2.03, 31.69 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.95: HA ASP 32 + HB2 PRO 33 OK 95 95 100 100 4.8-5.5 423/3.0=88, 425/3.0=88...(17) HA ASP 32 - HB3 LYS 34 far 5 100 5 - 6.0-7.9 HA ARG 124 - HB3 LYS 34 far 0 89 0 - 6.1-22.5 Violated in 20 structures by 0.40 A. Peak 10522 from aliabs.peaks (2.40, 1.63, 25.32 ppm; 6.27 A): 4 out of 9 assignments used, quality = 0.95: HG2 GLN 47 + HG3 LYS 48 OK 58 58 100 100 2.7-5.9 4.9/1183=70, ~11664=65...(21) HG3 GLN 47 + HG3 LYS 48 OK 58 58 100 100 2.9-6.5 4.9/1183=70, ~11664=65...(21) HB3 PRO 33 + HG3 LYS 34 OK 57 57 100 100 3.9-6.5 4.3/6167=98...(42) HG3 GLU 37 + HG3 LYS 34 OK 38 81 85 56 4.9-9.2 9775/4.0=29, ~29=21...(4) HG2 MET 68 - HG3 LYS 34 poor 13 65 20 - 6.6-15.6 HG2 MET 46 - HG3 LYS 48 poor 13 80 30 54 6.0-9.7 11507/10671=20...(7) HG3 GLN 25 - HG3 LYS 34 far 10 100 10 - 7.2-15.5 QE MET 46 - HG3 LYS 48 far 10 64 15 - 6.7-9.0 HB3 PRO 118 - HG3 LYS 48 far 4 74 5 - 7.1-15.5 Violated in 0 structures by 0.00 A. Peak 10523 from aliabs.peaks (2.41, 1.79, 28.26 ppm; 4.45 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLN 25 - HD2 LYS 34 poor 19 97 20 - 5.0-15.8 HB3 PRO 33 - HD2 LYS 34 poor 15 76 20 - 2.9-7.6 HG2 MET 68 - HD2 LYS 34 far 12 83 15 - 5.4-15.7 HG2 MET 68 - HD3 LYS 34 far 12 77 15 - 4.7-15.4 HB3 PRO 33 - HD3 LYS 34 far 11 70 15 - 2.8-7.9 HG3 GLU 37 - HD2 LYS 34 far 6 63 10 - 5.1-9.7 HG3 GLN 25 - HD3 LYS 34 far 5 93 5 - 5.7-16.4 HG3 GLU 37 - HD3 LYS 34 far 0 58 0 - 6.4-9.7 QE MET 46 - HD2 LYS 34 far 0 97 0 - 8.2-16.7 QE MET 46 - HD3 LYS 34 far 0 92 0 - 9.1-17.8 Violated in 14 structures by 0.51 A. Peak 10524 from aliabs.peaks (2.20, 1.79, 28.26 ppm; 4.16 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLN 25 - HD2 LYS 34 far 0 78 0 - 5.9-14.4 HB2 GLN 25 - HD3 LYS 34 far 0 72 0 - 6.0-14.8 HG2 GLU 28 - HD3 LYS 34 far 0 70 0 - 7.0-15.9 HB2 GLU 28 - HD2 LYS 34 far 0 60 0 - 7.5-15.8 HB2 GLU 28 - HD3 LYS 34 far 0 55 0 - 7.6-16.4 HG2 GLU 75 - HD2 LYS 34 far 0 100 0 - 7.9-22.6 HG2 GLU 28 - HD2 LYS 34 far 0 76 0 - 8.0-15.0 HG2 GLU 75 - HD3 LYS 34 far 0 96 0 - 8.3-22.6 Violated in 20 structures by 2.81 A. Peak 10525 from aliabs.peaks (4.63, 2.10, 27.24 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.99: HA ASP 32 + HG2 PRO 33 OK 95 96 100 100 4.2-4.8 424/2.3=73, 422/2.3=72...(19) HA ASP 32 + HG3 PRO 33 OK 82 82 100 100 4.3-5.0 424/2.3=73, 422/2.3=72...(19) HA ARG 124 - HG2 PRO 33 far 0 100 0 - 7.4-26.4 HA ARG 124 - HG3 PRO 33 far 0 89 0 - 8.7-27.4 Violated in 20 structures by 0.45 A. Peak 10526 from aliabs.peaks (4.42, 4.64, 52.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 33 + HA ASP 32 OK 100 100 100 100 4.4-4.8 4.8=100 HA ASP 30 - HA ASP 32 far 3 68 5 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 10529 from aliabs.peaks (7.09, 0.98, 25.10 ppm; 5.89 A): 3 out of 3 assignments used, quality = 0.98: H MET 68 + QD1 LEU 29 OK 93 93 100 100 1.2-5.3 2.9/8061=60...(25) QE PHE 67 + QD1 LEU 29 OK 54 60 100 89 2.4-5.8 4.4/8063=32, 6.1/386=24...(17) QD TYR 70 + QD1 LEU 29 OK 50 100 70 72 4.2-10.4 1949/8061=14...(15) Violated in 0 structures by 0.00 A. Peak 10531 from aliabs.peaks (2.47, 1.48, 42.06 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB3 LEU 29 OK 99 99 100 100 2.0-6.2 8065/3.1=92, 8066/374=68...(19) HG3 GLU 28 - HB3 LEU 29 poor 17 87 20 - 4.7-8.7 Violated in 4 structures by 0.08 A. Peak 10532 from aliabs.peaks (2.38, 0.92, 23.00 ppm; 3.44 A): 2 out of 8 assignments used, quality = 0.80: HG2 GLN 25 + QD2 LEU 29 OK 66 100 70 95 1.9-7.7 3.5/8073=39, 9778/2.1=35...(27) HG3 GLN 25 + QD2 LEU 29 OK 41 73 60 93 1.4-7.4 3.5/8073=39, ~9778=24...(24) HB ILE 91 - QD2 LEU 29 far 0 60 0 - 6.2-13.5 HG3 GLU 37 - QD2 LEU 29 far 0 99 0 - 7.2-13.5 HG2 MET 59 - QD2 LEU 29 far 0 81 0 - 8.2-13.9 HG3 MET 59 - QD2 LEU 29 far 0 73 0 - 8.2-14.4 HB2 PRO 98 - QD2 LEU 29 far 0 57 0 - 8.4-16.8 HG3 MET 11 - QD2 LEU 29 far 0 100 0 - 9.7-20.6 Violated in 13 structures by 0.78 A. Peak 10533 from aliabs.peaks (2.79, 2.16, 26.52 ppm; 5.66 A): 0 out of 1 assignment used, quality = 0.00: HB2 PHE 38 - HG LEU 29 far 0 76 0 - 8.3-15.0 Violated in 20 structures by 4.98 A. Peak 10534 from aliabs.peaks (1.99, 2.16, 26.52 ppm; 3.84 A): 0 out of 5 assignments used, quality = 0.00: HB2 LYS 34 - HG LEU 29 far 0 73 0 - 6.6-14.4 QE MET 59 - HG LEU 29 far 0 78 0 - 7.7-15.0 HB VAL 63 - HG LEU 29 far 0 87 0 - 8.3-12.0 HB ILE 56 - HG LEU 29 far 0 100 0 - 8.8-14.3 QE MET 11 - HG LEU 29 far 0 98 0 - 10.0-18.6 Violated in 20 structures by 3.77 A. Peak 10535 from aliabs.peaks (2.42, 3.94, 58.31 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.74: HG2 MET 68 + HA LEU 29 OK 60 99 75 80 3.5-7.9 8066/372=37, 9915/4.0=31...(8) HG3 GLN 25 + HA LEU 29 OK 35 73 50 95 1.9-9.9 8066/372=34...(18) HG3 MET 59 - HA LEU 29 far 0 73 0 - 7.3-16.0 HG2 MET 59 - HA LEU 29 far 0 65 0 - 8.4-15.0 HG2 MET 11 - HA LEU 29 far 0 92 0 - 8.5-24.8 HB3 PRO 33 - HA LEU 29 far 0 98 0 - 9.9-15.5 Violated in 4 structures by 0.15 A. Peak 10536 from aliabs.peaks (2.97, 0.92, 23.00 ppm; 4.85 A): 3 out of 8 assignments used, quality = 0.99: HB2 ASP 30 + QD2 LEU 29 OK 85 99 90 95 1.6-6.4 3.8/6134=70, 3.0/8059=30...(18) HB3 PHE 67 + QD2 LEU 29 OK 83 93 100 89 1.6-5.8 ~8063=27, ~8063=24...(16) HB3 TYR 27 + QD2 LEU 29 OK 60 100 70 85 3.4-9.1 4.7/10834=51...(16) HE2 LYS 93 - QD2 LEU 29 far 9 90 10 - 4.7-14.1 HE3 LYS 93 - QD2 LEU 29 far 7 68 10 - 3.5-13.7 HB2 HIS 14 - QD2 LEU 29 far 0 99 0 - 6.9-18.0 HA VAL 71 - QD2 LEU 29 far 0 93 0 - 7.0-11.4 HB2 TYR 115 - QD2 LEU 29 far 0 92 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 10537 from aliabs.peaks (4.07, 0.92, 23.00 ppm; 3.47 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 26 + QD2 LEU 29 OK 97 99 100 99 1.4-4.6 9769/2.1=45, 4.0/8074=42...(34) HA GLN 25 + QD2 LEU 29 OK 49 95 55 95 1.9-6.5 201/8073=29...(25) HA LYS 24 + QD2 LEU 29 OK 24 87 50 54 2.0-8.4 11316/2.1=23...(11) HD2 PRO 33 - QD2 LEU 29 far 9 89 10 - 3.2-11.4 HD3 PRO 33 - QD2 LEU 29 far 4 73 5 - 2.3-11.7 HA LYS 34 - QD2 LEU 29 far 0 100 0 - 6.0-12.6 HA GLU 90 - QD2 LEU 29 far 0 99 0 - 7.8-15.1 Violated in 4 structures by 0.05 A. Peak 10538 from aliabs.peaks (2.71, 1.54, 18.21 ppm; 5.06 A): 2 out of 5 assignments used, quality = 0.99: HB2 ASN 84 + QB ALA 135 OK 96 96 100 100 3.4-6.4 3.5/8848=86, 3.5/8845=82...(10) HB2 ASP 137 + QB ALA 135 OK 69 89 80 97 5.8-6.8 3.8/10450=69...(11) HB3 GLU 120 - QB ALA 135 far 0 95 0 - 7.9-11.4 HB3 CYS 121 - QB ALA 135 far 0 100 0 - 8.1-13.4 HB3 TYR 70 - QB ALA 135 far 0 90 0 - 9.8-13.3 Violated in 4 structures by 0.11 A. Peak 10540 from aliabs.peaks (3.04, 2.45, 36.17 ppm; 6.09 A): 2 out of 9 assignments used, quality = 0.96: HB2 TYR 27 + HG3 GLU 28 OK 93 93 100 100 2.5-6.4 1.8/8049=100, 4.7/332=84...(12) HB3 ASP 65 + HG3 GLU 28 OK 35 100 40 89 4.3-10.6 10901/8054=65...(14) HB2 PHE 67 - HG3 GLU 28 poor 17 83 20 - 5.9-13.5 HE3 LYS 36 - HG3 GLU 28 far 4 76 5 - 7.0-14.7 HB3 ASP 30 - HG3 GLU 28 far 3 68 5 - 6.3-10.9 HE2 LYS 34 - HG3 GLU 28 far 0 98 0 - 7.9-15.0 HE3 LYS 34 - HG3 GLU 28 far 0 95 0 - 8.1-15.2 HE2 LYS 36 - HG3 GLU 28 far 0 78 0 - 8.2-15.5 HB2 HIS 10 - HG3 GLU 28 far 0 100 0 - 9.2-32.4 Violated in 1 structures by 0.01 A. Peak 10541 from aliabs.peaks (0.92, 4.55, 55.40 ppm; 5.35 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 29 + HA GLU 28 OK 100 100 100 100 3.0-6.4 8058=99, 6125/3.6=88...(10) QG1 VAL 63 + HA GLU 28 OK 62 95 75 87 3.7-9.0 ~8355=45, ~9868=44...(10) QG2 ILE 56 - HA GLU 28 far 3 60 5 - 6.2-9.9 QD1 LEU 97 - HA GLU 28 far 0 73 0 - 7.7-15.4 QD1 ILE 101 - HA GLU 28 far 0 71 0 - 9.2-17.0 QG2 ILE 91 - HA GLU 28 far 0 65 0 - 10.0-14.8 HB2 LEU 64 - HA GLU 28 far 0 100 0 - 10.0-13.2 Violated in 4 structures by 0.09 A. Peak 10542 from aliabs.peaks (1.62, 2.45, 36.17 ppm; 5.11 A): 1 out of 7 assignments used, quality = 0.29: HD2 LYS 24 + HG3 GLU 28 OK 29 99 30 99 1.9-13.0 3.0/8054=78...(7) HB3 LEU 26 - HG3 GLU 28 poor 18 71 25 - 5.4-9.4 HB2 LEU 97 - HG3 GLU 28 far 0 90 0 - 7.0-17.8 HD2 LYS 61 - HG3 GLU 28 far 0 71 0 - 7.1-20.0 HD3 LYS 61 - HG3 GLU 28 far 0 68 0 - 7.4-21.5 HB3 LEU 64 - HG3 GLU 28 far 0 99 0 - 7.6-14.3 HG3 LYS 34 - HG3 GLU 28 far 0 99 0 - 9.5-16.0 Violated in 18 structures by 3.68 A. Peak 10543 from aliabs.peaks (1.31, 2.45, 36.17 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.40: HG3 LYS 24 + HG3 GLU 28 OK 40 99 40 100 3.9-13.0 1.8/8054=94, ~10902=73...(7) QB ALA 60 - HG3 GLU 28 far 0 65 0 - 8.0-14.9 QB ALA 104 - HG3 GLU 28 far 0 89 0 - 9.6-16.5 Violated in 17 structures by 3.44 A. Peak 10544 from aliabs.peaks (0.95, 4.06, 57.28 ppm; 3.51 A): 2 out of 13 assignments used, quality = 0.95: HG3 ARG 35 + HA LEU 26 OK 82 98 90 93 1.8-11.8 1.8/241=27, 624/3.8=14...(35) QD1 LEU 29 + HA LEU 26 OK 71 73 100 97 1.4-4.2 2.1/9769=47...(28) HG3 ARG 35 - HA LYS 34 far 12 82 15 - 4.4-7.6 QG2 VAL 63 - HA LEU 26 far 10 100 10 - 3.5-7.8 QG1 VAL 63 - HA LEU 26 far 8 76 10 - 4.3-8.0 HB2 LEU 39 - HA LEU 26 far 0 68 0 - 5.7-9.5 QD1 LEU 29 - HA LYS 34 far 0 56 0 - 6.0-11.3 HB2 LEU 39 - HA LYS 34 far 0 52 0 - 6.3-9.4 QG2 ILE 91 - HA LEU 26 far 0 98 0 - 7.4-10.7 QG2 THR 51 - HA LEU 132 far 0 47 0 - 8.4-10.6 QG1 VAL 63 - HA LYS 34 far 0 59 0 - 9.0-15.6 QG2 VAL 63 - HA LYS 34 far 0 86 0 - 9.4-14.2 HB2 LEU 108 - HA LEU 26 far 0 68 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 10545 from aliabs.peaks (0.91, 4.06, 57.28 ppm; 4.23 A): 2 out of 11 assignments used, quality = 0.94: QD2 LEU 29 + HA LEU 26 OK 87 87 100 100 1.4-4.6 2.1/9769=64, 2.1/8060=51...(34) QG2 VAL 80 + HA LEU 132 OK 56 56 100 100 1.6-1.9 8748=99, 8754/2.9=76...(28) QG2 ILE 56 - HA LEU 26 poor 18 90 20 - 4.1-8.2 QG1 VAL 63 - HA LEU 26 poor 14 68 20 - 4.3-8.0 QG2 ILE 136 - HA LEU 132 far 0 50 0 - 6.0-7.0 QD2 LEU 29 - HA LYS 34 far 0 69 0 - 6.0-12.6 QD1 LEU 97 - HA LEU 26 far 0 97 0 - 6.8-12.5 HB2 LEU 64 - HA LEU 26 far 0 95 0 - 7.1-12.7 QG1 VAL 63 - HA LYS 34 far 0 52 0 - 9.0-15.6 QG2 ILE 56 - HA LYS 34 far 0 72 0 - 9.4-14.9 HB2 LEU 108 - HA LEU 26 far 0 76 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 10546 from aliabs.peaks (0.70, 4.06, 57.28 ppm; 5.23 A): 4 out of 10 assignments used, quality = 0.98: QD2 LEU 39 + HA LEU 26 OK 89 100 90 99 3.6-7.2 8121/3.8=56, ~10905=50...(27) QD2 LEU 39 + HA LYS 34 OK 52 86 80 76 4.3-7.2 8132/3.6=27...(16) QD1 ILE 83 + HA LEU 132 OK 45 45 100 100 4.0-5.3 9984/8748=83...(11) QD2 LEU 66 + HA LEU 26 OK 28 97 35 82 4.0-9.2 10913/4.0=39...(9) QD2 LEU 66 - HA LYS 34 far 0 81 0 - 6.8-11.3 QD2 LEU 87 - HA LEU 132 far 0 47 0 - 9.1-12.8 QD1 LEU 87 - HA LEU 132 far 0 30 0 - 9.2-11.5 HB3 LEU 116 - HA LEU 132 far 0 33 0 - 9.3-12.5 HB3 LEU 116 - HA LYS 34 far 0 54 0 - 9.3-18.6 HB3 LEU 116 - HA LEU 26 far 0 71 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 10547 from aliabs.peaks (0.60, 4.06, 57.28 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.89: QD1 LEU 66 + HA LEU 26 OK 75 100 80 94 4.6-8.6 10577/4.0=57...(9) QD1 LEU 132 + HA LEU 132 OK 55 55 100 100 1.7-2.8 4.0=100 QG1 VAL 71 - HA LEU 26 poor 16 100 40 39 6.5-10.1 9896/8060=34, 9913/463=5 QG1 VAL 71 - HA LYS 34 far 13 85 15 - 6.7-14.7 QD1 LEU 66 - HA LYS 34 far 4 85 5 - 8.0-12.2 QG2 ILE 58 - HA LEU 26 far 0 63 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 10548 from aliabs.peaks (7.67, 1.20, 24.08 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.62: H LEU 66 + QD1 LEU 26 OK 62 63 100 100 1.3-3.6 10878/2.1=64...(21) H LEU 66 - QD1 LEU 69 poor 10 29 35 - 4.0-6.9 H LEU 97 - QD1 LEU 69 far 8 54 15 - 4.9-10.7 H LEU 97 - QD1 LEU 26 far 0 98 0 - 6.9-12.2 Violated in 0 structures by 0.00 A. Peak 10549 from aliabs.peaks (7.32, 1.20, 24.08 ppm; 4.63 A): 2 out of 9 assignments used, quality = 0.94: H PHE 67 + QD1 LEU 26 OK 92 92 100 100 1.4-3.9 8408=81, 11233/2.1=75...(34) QD TYR 115 + QD1 LEU 26 OK 23 96 40 59 4.8-7.9 4729/10577=13...(10) H PHE 67 - QD1 LEU 69 poor 19 48 40 - 4.4-7.2 QD PHE 43 - QD1 LEU 26 poor 19 73 35 74 4.6-8.2 ~10881=33, ~11219=22...(10) QD TYR 115 - QD1 LEU 69 poor 15 51 30 - 5.1-8.3 H ASP 30 - QD1 LEU 26 far 14 90 15 - 5.6-7.5 H GLU 81 - QD1 LEU 69 far 0 54 0 - 7.3-11.2 H ASP 30 - QD1 LEU 69 far 0 47 0 - 8.1-13.1 QD PHE 43 - QD1 LEU 69 far 0 35 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 10550 from aliabs.peaks (7.04, 1.20, 24.08 ppm; 5.53 A): 2 out of 4 assignments used, quality = 0.75: QE PHE 67 + QD1 LEU 26 OK 66 87 80 94 4.1-8.1 9812/10907=60...(16) HZ PHE 67 + QD1 LEU 26 OK 26 71 65 56 5.8-9.9 7.8/8408=32...(8) QE PHE 67 - QD1 LEU 69 far 0 44 0 - 7.3-9.3 HZ PHE 67 - QD1 LEU 69 far 0 34 0 - 9.1-11.1 Violated in 7 structures by 0.43 A. Peak 10551 from aliabs.peaks (6.94, 1.20, 24.08 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.90: QD PHE 23 + QD1 LEU 26 OK 61 100 70 88 4.7-9.7 11192=67, 10555/2.1=26...(10) QD TYR 112 + QD1 LEU 69 OK 53 53 100 100 1.8-5.2 8459/2.1=100...(23) QD TYR 112 + QD1 LEU 26 OK 43 97 85 52 5.2-9.5 9398/10296=36...(5) QD PHE 23 - QD1 LEU 69 far 0 57 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 10552 from aliabs.peaks (6.80, 1.20, 24.08 ppm; 5.70 A): 0 out of 2 assignments used, quality = 0.00: H LYS 76 - QD1 LEU 69 far 2 49 5 - 7.0-10.4 H LYS 76 - QD1 LEU 26 far 0 93 0 - 10.0-15.0 Violated in 20 structures by 2.53 A. Peak 10553 from aliabs.peaks (4.36, 1.08, 26.57 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 1.4-4.2 10818=96, 10902/2.1=87...(28) HA ILE 56 + QD2 LEU 26 OK 43 89 50 96 3.9-8.8 4.2/10595=51...(24) HA ASN 96 - QD2 LEU 26 far 14 90 15 - 4.9-12.0 HA TYR 70 - QD2 LEU 26 far 0 93 0 - 6.4-11.2 HA ASP 30 - QD2 LEU 26 far 0 60 0 - 6.9-10.9 HA PRO 12 - QD2 LEU 26 far 0 65 0 - 8.1-18.3 Violated in 1 structures by 0.00 A. Peak 10554 from aliabs.peaks (6.79, 1.08, 26.57 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 112 - QD2 LEU 26 far 0 71 0 - 6.0-10.5 Violated in 20 structures by 4.18 A. Peak 10555 from aliabs.peaks (6.95, 1.08, 26.57 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.66: QD PHE 38 + QD2 LEU 26 OK 54 81 70 97 3.2-9.6 8261/10595=55...(23) QD PHE 23 + QD2 LEU 26 OK 25 97 40 64 4.3-9.6 4796/10595=29...(10) QD TYR 112 - QD2 LEU 26 far 4 71 5 - 6.0-9.6 HD2 HIS 10 - QD2 LEU 26 far 0 97 0 - 9.5-21.6 Violated in 10 structures by 0.64 A. Peak 10556 from aliabs.peaks (7.06, 1.08, 26.57 ppm; 4.02 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 67 - QD2 LEU 26 poor 20 100 20 - 3.9-9.6 QD TYR 70 - QD2 LEU 26 poor 19 76 45 54 4.5-9.5 4692/11466=18...(12) Violated in 19 structures by 1.63 A. Peak 10557 from aliabs.peaks (7.33, 1.08, 26.57 ppm; 5.15 A): 3 out of 4 assignments used, quality = 0.89: H PHE 67 + QD2 LEU 26 OK 65 65 100 100 1.6-5.4 4.4/10961=70...(30) QD PHE 43 + QD2 LEU 26 OK 50 96 55 95 4.7-9.7 3.8/10883=80...(8) QD TYR 115 + QD2 LEU 26 OK 38 73 75 69 4.7-8.1 4729/10595=21...(9) H ASP 30 - QD2 LEU 26 poor 20 63 50 64 4.9-9.1 4.8/10569=31...(7) Violated in 0 structures by 0.00 A. Peak 10558 from aliabs.peaks (7.67, 1.08, 26.57 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.63: H LEU 66 + QD2 LEU 26 OK 63 63 100 100 1.4-4.3 10548/2.1=85...(20) H LEU 97 - QD2 LEU 26 far 10 98 10 - 5.4-10.9 Violated in 0 structures by 0.00 A. Peak 10561 from aliabs.peaks (3.84, 1.20, 24.08 ppm; 6.68 A): 7 out of 14 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 26 OK 100 100 100 100 1.9-5.9 2.8/10875=100...(30) HA MET 68 + QD1 LEU 26 OK 75 76 100 99 3.4-7.6 2.9/8441=67...(26) HA LYS 36 + QD1 LEU 26 OK 74 76 100 98 1.3-7.9 9790/10907=79...(20) HA LEU 66 + QD1 LEU 69 OK 58 58 100 100 1.6-4.8 8462/2.1=100...(20) HA MET 68 + QD1 LEU 69 OK 37 37 100 100 4.7-7.1 3.6/2036=57, 4.9/2037=55...(26) HA LEU 72 + QD1 LEU 69 OK 24 28 90 97 6.0-9.0 3.6/9884=54...(16) HA ALA 104 + QD1 LEU 69 OK 22 54 75 53 6.1-9.9 7263/7273=22...(5) HA THR 110 - QD1 LEU 69 poor 15 41 75 48 5.8-8.9 3.6/9876=19...(5) HA LEU 72 - QD1 LEU 26 far 6 60 10 - 7.1-12.0 HD2 PRO 118 - QD1 LEU 69 far 0 44 0 - 8.6-11.7 HA LYS 36 - QD1 LEU 69 far 0 37 0 - 9.4-14.1 HA ALA 104 - QD1 LEU 26 far 0 98 0 - 9.6-14.6 HB2 SER 127 - QD1 LEU 69 far 0 56 0 - 9.7-13.8 HA GLN 133 - QD1 LEU 69 far 0 57 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 10562 from aliabs.peaks (4.36, 1.20, 24.08 ppm; 3.69 A): 2 out of 10 assignments used, quality = 0.95: HA ASP 65 + QD1 LEU 26 OK 92 98 95 99 1.7-5.4 10901/2.1=62...(23) HA TYR 70 + QD1 LEU 69 OK 38 55 75 93 1.9-5.9 2.9/6708=28, ~6707=27...(19) HA ILE 56 - QD1 LEU 26 poor 19 97 20 - 4.8-8.6 HA ASP 65 - QD1 LEU 69 far 8 54 15 - 4.0-7.6 HA ASN 96 - QD1 LEU 69 far 0 38 0 - 5.2-11.0 HA TYR 70 - QD1 LEU 26 far 0 99 0 - 5.2-9.6 HA ASN 96 - QD1 LEU 26 far 0 78 0 - 5.4-13.1 HA ILE 56 - QD1 LEU 69 far 0 52 0 - 6.0-9.6 HA PRO 12 - QD1 LEU 26 far 0 81 0 - 9.7-18.0 HA3 GLY 77 - QD1 LEU 69 far 0 47 0 - 9.8-13.5 Violated in 4 structures by 0.08 A. Peak 10563 from aliabs.peaks (3.83, 1.08, 26.57 ppm; 4.58 A): 3 out of 4 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 2.6-5.9 2.8/11443=79...(22) HA MET 68 + QD2 LEU 26 OK 26 65 50 79 3.5-9.8 ~8441=29, 4.9/10900=18...(19) HA LYS 36 + QD2 LEU 26 OK 22 65 40 85 3.7-8.6 9790/10574=41...(22) HA ALA 104 - QD2 LEU 26 far 0 95 0 - 8.1-13.0 Violated in 3 structures by 0.10 A. Peak 10564 from aliabs.peaks (3.04, 1.20, 24.08 ppm; 4.82 A): 5 out of 13 assignments used, quality = 1.00: HB3 ASP 65 + QD1 LEU 26 OK 100 100 100 100 1.5-6.2 3.0/10902=88...(29) HB2 PHE 67 + QD1 LEU 26 OK 92 93 100 99 1.6-5.7 3.7/8408=69, 4.4/8441=37...(28) HE2 LYS 34 + QD1 LEU 26 OK 50 92 65 84 2.2-11.7 4.6/10584=23, 3.7/270=20...(23) HB2 TYR 27 + QD1 LEU 26 OK 43 83 60 86 2.9-7.7 3.9/6084=28, ~8044=23...(18) HE3 LYS 34 + QD1 LEU 26 OK 43 85 60 84 1.9-12.1 4.6/10584=23, 3.7/270=20...(23) HB3 ASP 65 - QD1 LEU 69 poor 16 58 45 62 3.6-7.8 8448/4.7=23...(15) HE3 LYS 36 - QD1 LEU 26 far 13 89 15 - 5.5-12.3 HB2 PHE 67 - QD1 LEU 69 far 5 49 10 - 5.8-8.7 HE2 LYS 36 - QD1 LEU 26 lone 5 90 30 18 5.1-11.9 11671/10876=5...(5) HE2 LYS 34 - QD1 LEU 69 far 2 48 5 - 5.6-18.7 HE3 LYS 34 - QD1 LEU 69 far 2 43 5 - 4.6-18.4 HB2 TYR 27 - QD1 LEU 69 far 0 41 0 - 7.0-14.4 HE2 LYS 86 - QD1 LEU 69 far 0 34 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 10565 from aliabs.peaks (3.06, 1.08, 26.57 ppm; 4.86 A): 4 out of 6 assignments used, quality = 0.98: HB3 ASP 65 + QD2 LEU 26 OK 84 89 95 100 1.5-6.4 3.0/10901=81...(26) HB2 TYR 27 + QD2 LEU 26 OK 61 100 75 82 2.9-6.9 3.9/282=22, ~8043=22...(17) HE3 LYS 34 + QD2 LEU 26 OK 52 100 65 80 2.0-14.6 4.6/10919=24, 564/3.1=11...(22) HE2 LYS 34 + QD2 LEU 26 OK 44 100 55 80 3.2-14.2 4.6/10919=24, 564/3.1=11...(24) HB3 ASP 30 - QD2 LEU 26 far 5 93 5 - 5.7-10.8 HB3 TRP 88 - QD2 LEU 26 far 0 90 0 - 9.6-14.9 Violated in 1 structures by 0.01 A. Peak 10566 from aliabs.peaks (3.38, 1.08, 26.57 ppm; 5.65 A): 2 out of 2 assignments used, quality = 0.90: HD2 PRO 57 + QD2 LEU 26 OK 80 95 90 94 3.6-7.4 4.8/10583=48...(15) HD3 PRO 57 + QD2 LEU 26 OK 51 99 55 93 4.9-8.8 4.8/10583=48...(13) Violated in 9 structures by 0.28 A. Peak 10567 from aliabs.peaks (3.06, 4.06, 57.28 ppm; 6.80 A): 7 out of 14 assignments used, quality = 1.00: HB2 TYR 27 + HA LEU 26 OK 99 100 100 99 5.5-6.5 6096/3.6=55, ~297=38...(22) HE3 LYS 34 + HA LYS 34 OK 86 86 100 100 3.7-6.5 6.2=100 HE2 LYS 34 + HA LYS 34 OK 85 85 100 100 4.0-6.7 6.2=100 HB3 ASP 65 + HA LEU 26 OK 81 89 100 91 2.1-6.6 10565/3.8=32...(21) HE2 LYS 34 + HA LEU 26 OK 73 100 80 91 1.8-14.9 2.9/538=19, 10565/3.8=17...(25) HE3 LYS 34 + HA LEU 26 OK 68 100 75 91 3.2-15.6 10565/3.8=20, 2.9/549=19...(23) HB3 ASP 30 + HA LEU 26 OK 34 93 80 45 4.7-9.2 3.8/492=20...(7) HA2 GLY 78 - HA LEU 132 poor 9 37 25 - 7.3-9.8 HB2 TYR 27 - HA LYS 34 far 4 86 5 - 8.0-13.2 HB3 ASP 30 - HA LYS 34 far 4 75 5 - 7.9-13.1 HB3 ASP 65 - HA LYS 34 far 0 70 0 - 8.3-15.0 HD3 ARG 49 - HA LEU 132 far 0 39 0 - 9.3-15.2 HE2 LYS 86 - HA LEU 132 far 0 54 0 - 9.6-13.0 HE3 LYS 86 - HA LEU 132 far 0 54 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 10568 from aliabs.peaks (2.45, 1.20, 24.08 ppm; 6.65 A): 4 out of 8 assignments used, quality = 0.97: HB2 ASP 65 + QD1 LEU 26 OK 73 73 100 100 2.0-6.6 3.0/10902=100...(19) HG2 MET 68 + QD1 LEU 26 OK 64 73 90 97 2.5-9.1 4.4/8441=59...(24) HG3 GLU 28 + QD1 LEU 26 OK 45 100 60 76 5.1-9.5 10863/3.2=35...(10) HG2 MET 68 + QD1 LEU 69 OK 34 35 100 95 4.9-8.0 1982/4.7=48, 4.4/8441=26...(21) HB2 ASP 65 - QD1 LEU 69 poor 19 35 100 53 4.4-8.1 4.0/9875=17, 11446=15...(8) HB3 PRO 33 - QD1 LEU 26 poor 14 81 55 32 5.7-12.6 8418/10876=11...(6) HG3 GLU 28 - QD1 LEU 69 far 3 58 5 - 7.9-14.8 HG2 MET 11 - QD1 LEU 69 far 0 48 0 - 8.5-19.4 Violated in 0 structures by 0.00 A. Peak 10569 from aliabs.peaks (0.92, 1.08, 26.57 ppm; 3.39 A): 3 out of 10 assignments used, quality = 0.94: QD2 LEU 29 + QD2 LEU 26 OK 78 99 80 98 1.9-6.9 8074/2.1=67, ~8075=39...(25) QG2 ILE 56 + QD2 LEU 26 OK 52 63 85 97 1.6-6.1 3.1/10595=47...(39) QG1 VAL 63 + QD2 LEU 26 OK 44 93 50 94 2.1-6.2 11455/2.1=53, ~8352=35...(23) QG2 ILE 91 - QD2 LEU 26 far 6 63 10 - 3.5-9.9 QD1 LEU 97 - QD2 LEU 26 far 4 76 5 - 3.8-10.9 HB2 LEU 64 - QD2 LEU 26 far 0 100 0 - 4.9-7.2 QG1 VAL 53 - QD2 LEU 26 far 0 85 0 - 5.6-10.1 QD1 ILE 101 - QD2 LEU 26 far 0 73 0 - 6.0-11.6 HB2 LEU 108 - QD2 LEU 26 far 0 97 0 - 6.2-10.7 QG2 ILE 101 - QD2 LEU 26 far 0 68 0 - 7.5-13.0 Violated in 5 structures by 0.13 A. Peak 10570 from aliabs.peaks (0.97, 1.08, 26.57 ppm; 3.40 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 86 97 90 99 1.6-5.4 8075/2.1=70, ~8074=37...(33) QG2 VAL 63 + QD2 LEU 26 OK 86 93 95 97 1.6-5.1 8352/2.1=56, ~11455=34...(26) HG3 ARG 35 + QD2 LEU 26 OK 56 100 60 94 2.0-12.1 624=26, 10544/3.8=18...(39) HB2 LEU 39 + QD2 LEU 26 OK 42 96 45 98 2.2-7.8 3.2/10574=43...(41) QG2 ILE 91 - QD2 LEU 26 far 8 76 10 - 3.5-9.9 QG2 THR 51 - QD2 LEU 26 far 0 100 0 - 9.8-12.3 Violated in 4 structures by 0.04 A. Peak 10571 from aliabs.peaks (0.67, 1.08, 26.57 ppm; 2.98 A): 3 out of 7 assignments used, quality = 0.93: QD1 ILE 56 + QD2 LEU 26 OK 66 76 95 92 1.5-5.0 10595=41, 10597/2.1=22...(29) QD2 LEU 66 + QD2 LEU 26 OK 57 90 65 98 1.6-6.3 2.1/11466=37...(34) QD2 LEU 39 + QD2 LEU 26 OK 52 71 75 99 1.6-5.8 2.1/10574=42, 8121=27...(38) QD2 LEU 64 - QD2 LEU 26 far 9 87 10 - 3.9-5.9 HB3 LEU 116 - QD2 LEU 26 far 0 100 0 - 6.7-10.3 QD1 LEU 126 - QD2 LEU 26 far 0 73 0 - 7.8-13.6 QD1 ILE 83 - QD2 LEU 26 far 0 97 0 - 9.0-12.3 Violated in 1 structures by 0.06 A. Peak 10572 from aliabs.peaks (0.57, 1.08, 26.57 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: QD1 ILE 58 - QD2 LEU 26 far 10 68 15 - 4.3-8.0 QG1 VAL 71 - QD2 LEU 26 far 0 68 0 - 5.5-10.7 QD1 LEU 42 - QD2 LEU 26 far 0 83 0 - 5.9-9.7 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 6.4-9.4 Violated in 20 structures by 1.72 A. Peak 10573 from aliabs.peaks (0.36, 1.08, 26.57 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 42 + QD2 LEU 26 OK 99 100 100 99 3.7-8.1 11434/10574=78...(12) HG2 LYS 123 - QD2 LEU 26 far 14 92 15 - 7.8-15.5 QD1 ILE 91 - QD2 LEU 26 far 10 96 10 - 5.8-12.1 Violated in 6 structures by 0.22 A. Peak 10574 from aliabs.peaks (0.02, 1.08, 26.57 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 39 + QD2 LEU 26 OK 96 96 100 100 1.6-4.8 10915/2.1=59...(56) Violated in 3 structures by 0.13 A. Peak 10575 from aliabs.peaks (0.95, 1.20, 24.08 ppm; 2.99 A): 6 out of 18 assignments used, quality = 0.95: HG3 ARG 35 + QD1 LEU 26 OK 52 95 65 84 1.9-9.6 10544/4.0=15, 624/2.1=15...(33) QG2 ILE 91 + QD1 LEU 69 OK 49 57 100 87 1.7-4.5 8971=26, 8975/4.1=23...(24) QD1 LEU 29 + QD1 LEU 26 OK 47 63 85 89 2.4-5.9 8075=42, 2.1/8074=32...(21) HB2 LEU 108 + QD1 LEU 69 OK 30 38 90 87 1.8-5.6 3.2/3504=18, 3.0/3467=15...(30) QD2 LEU 29 + QD1 LEU 26 OK 28 65 50 85 2.2-6.3 2.1/8075=57, 8074=23...(17) QG2 VAL 63 + QD1 LEU 26 OK 27 100 30 89 2.1-7.3 8352/2.1=49, ~11455=25...(19) QG1 VAL 63 - QD1 LEU 26 far 8 85 10 - 3.1-7.9 QG2 ILE 91 - QD1 LEU 26 far 5 100 5 - 4.2-9.5 QD1 LEU 29 - QD1 LEU 69 far 3 29 10 - 3.0-8.9 QD2 LEU 29 - QD1 LEU 69 far 2 31 5 - 4.1-9.5 QG2 VAL 63 - QD1 LEU 69 far 0 57 0 - 4.5-9.9 QG1 VAL 63 - QD1 LEU 69 far 0 43 0 - 5.9-9.9 QG1 VAL 53 - QD1 LEU 26 far 0 93 0 - 6.3-9.1 HB2 LEU 108 - QD1 LEU 26 far 0 78 0 - 6.4-11.7 QG1 VAL 53 - QD1 LEU 69 far 0 49 0 - 6.6-11.0 HG3 ARG 35 - QD1 LEU 69 far 0 50 0 - 8.2-13.6 QG2 THR 51 - QD1 LEU 69 far 0 43 0 - 8.3-11.1 QG2 THR 51 - QD1 LEU 26 far 0 85 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 10576 from aliabs.peaks (0.69, 1.20, 24.08 ppm; 3.66 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.6-4.3 2.1/10907=54...(40) QD2 LEU 66 + QD1 LEU 26 OK 98 99 100 99 2.5-5.0 1914/10875=40, 9863=37...(28) QD2 LEU 66 - QD1 LEU 69 poor 17 56 30 - 3.8-6.4 HB3 LEU 116 - QD1 LEU 69 poor 10 40 25 - 4.2-8.0 QD1 ILE 83 - QD1 LEU 69 poor 8 51 50 30 3.4-7.5 10779/8457=12...(5) QD2 LEU 87 - QD1 LEU 69 far 4 43 10 - 4.7-9.9 QD2 LEU 39 - QD1 LEU 69 far 0 57 0 - 5.2-7.8 HB3 LEU 116 - QD1 LEU 26 far 0 81 0 - 6.3-10.0 QD1 ILE 83 - QD1 LEU 26 far 0 96 0 - 8.6-12.4 QD2 LEU 87 - QD1 LEU 26 far 0 85 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 10577 from aliabs.peaks (0.60, 1.20, 24.08 ppm; 4.34 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 66 + QD1 LEU 26 OK 100 100 100 100 3.1-5.0 1906/10875=62...(36) QD1 LEU 66 + QD1 LEU 69 OK 56 57 100 98 1.8-5.0 8478/2.1=68, 9890/3.2=42...(21) QG1 VAL 71 - QD1 LEU 26 far 10 97 10 - 5.6-9.0 QD1 LEU 132 - QD1 LEU 69 lone 3 57 35 17 5.4-8.9 9597/9936=9...(3) QG1 VAL 71 - QD1 LEU 69 far 0 52 0 - 5.9-8.3 QD1 LEU 132 - QD1 LEU 26 far 0 100 0 - 9.4-13.4 Violated in 1 structures by 0.00 A. Peak 10578 from aliabs.peaks (0.04, 1.20, 24.08 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + QD1 LEU 26 OK 100 100 100 100 1.5-4.0 10915/2.1=82...(47) QD1 LEU 39 - QD1 LEU 69 far 3 57 5 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 10579 from aliabs.peaks (0.88, 1.69, 26.80 ppm; 4.76 A): 6 out of 15 assignments used, quality = 1.00: QD1 LEU 97 + HG LEU 97 OK 78 78 100 100 2.1-2.1 2.1=100 QD1 ILE 101 + HG LEU 97 OK 75 79 95 100 1.9-8.4 10179=82, 10178/3.0=65...(38) QG2 ILE 56 + HG LEU 26 OK 73 97 75 100 2.2-8.1 3.1/10597=56, ~10595=50...(37) QD1 LEU 64 + HG LEU 97 OK 70 82 85 100 1.7-8.6 3208/3.0=28, 3.2/262=27...(55) QG2 ILE 101 + HG LEU 97 OK 65 82 80 100 1.7-8.1 3.1/10179=74, ~10178=34...(39) QD2 LEU 97 + HG LEU 97 OK 48 48 100 100 2.1-2.1 2.1=100 QD1 LEU 64 - HG LEU 26 far 14 96 15 - 4.8-10.1 HB3 LEU 42 - HG LEU 26 far 5 97 5 - 5.1-10.4 QD1 LEU 97 - HG LEU 26 far 5 92 5 - 6.2-13.1 QG2 ILE 56 - HG LEU 97 far 0 84 0 - 6.4-12.3 QG2 ILE 136 - HG3 ARG 141 far 0 55 0 - 6.8-9.2 QG2 ILE 83 - HG3 ARG 141 far 0 54 0 - 7.8-12.4 QD1 ILE 101 - HG LEU 26 far 0 93 0 - 8.7-15.9 QD2 LEU 97 - HG LEU 26 far 0 60 0 - 8.7-14.3 QG2 ILE 83 - HG LEU 97 far 0 78 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 10580 from aliabs.peaks (0.94, 1.69, 26.80 ppm; 6.03 A): 7 out of 14 assignments used, quality = 1.00: QG2 VAL 63 + HG LEU 26 OK 97 97 100 100 3.2-7.4 2.1/11455=99, 8352=50...(23) QD2 LEU 29 + HG LEU 26 OK 79 83 95 100 2.4-7.7 ~8075=95, ~8075=93...(25) QG1 VAL 63 + HG LEU 26 OK 76 96 80 100 3.8-8.2 11455=93, 2.1/8352=52...(22) HG3 ARG 35 + HG LEU 26 OK 74 83 90 100 2.3-12.9 10544/4.3=45, ~257=35...(35) QG2 ILE 91 + HG LEU 97 OK 50 90 75 74 6.1-10.2 9057/10140=38, ~9128=17...(11) HB2 LEU 108 + HG LEU 97 OK 47 78 70 86 3.4-10.5 ~3513=17, 3.0/3211=16...(22) HB2 LEU 64 + HG LEU 97 OK 46 58 80 100 3.5-12.3 3.2/3214=35, 1.8/262=35...(55) QG2 ILE 91 - HG LEU 26 far 10 100 10 - 6.1-12.4 QG2 VAL 63 - HG LEU 97 poor 7 83 25 34 5.1-12.0 8352/262=25...(3) HB2 LEU 64 - HG LEU 26 far 7 71 10 - 5.6-10.9 QD2 LEU 29 - HG LEU 97 far 7 69 10 - 7.1-14.6 QG1 VAL 63 - HG LEU 97 lone 4 82 25 19 6.1-12.6 10935/9077=9...(3) QG1 VAL 53 - HG LEU 26 far 0 99 0 - 7.7-11.0 HB2 LEU 108 - HG LEU 26 far 0 92 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 10581 from aliabs.peaks (2.14, 4.07, 57.19 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.66: HG LEU 29 + HA LEU 26 OK 66 67 100 98 1.8-4.7 9769=57, 2.1/10537=49...(25) HB3 GLN 133 - HA LEU 132 poor 19 68 35 80 5.6-6.6 7685/3.6=34, 4.5/7713=33...(11) HB2 GLN 133 - HA LEU 132 far 7 69 10 - 5.6-6.1 HG3 PRO 118 - HA LEU 132 far 3 68 5 - 4.6-11.6 HG2 PRO 118 - HA LEU 132 far 2 33 5 - 5.1-11.5 HG LEU 29 - HA LYS 34 far 0 85 0 - 7.9-14.1 HB VAL 73 - HA LEU 132 far 0 56 0 - 8.5-10.7 HG2 GLU 81 - HA LEU 132 far 0 59 0 - 8.7-11.1 Violated in 3 structures by 0.04 A. Peak 10582 from aliabs.peaks (2.23, 4.07, 57.19 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.84: HG2 GLU 37 + HA LYS 34 OK 84 97 100 87 1.6-5.3 6229/10889=37...(12) HB2 GLU 28 - HA LEU 26 far 4 86 5 - 5.1-9.1 HG2 MET 113 - HA LEU 132 far 0 41 0 - 5.8-8.4 HG2 GLU 28 - HA LEU 26 far 0 85 0 - 5.8-8.6 HB3 PRO 12 - HA LEU 26 far 0 75 0 - 6.7-20.2 HG2 GLU 37 - HA LEU 26 far 0 79 0 - 7.1-13.2 HG2 GLU 28 - HA LYS 34 far 0 100 0 - 9.5-15.5 Violated in 10 structures by 0.24 A. Peak 10583 from aliabs.peaks (2.00, 1.08, 26.57 ppm; 4.13 A): 2 out of 13 assignments used, quality = 0.73: HB ILE 56 + QD2 LEU 26 OK 62 89 70 99 1.8-8.6 3.2/10595=65...(35) HB VAL 63 + QD2 LEU 26 OK 29 100 30 95 3.4-7.8 ~8352=52, ~11455=50...(16) HB3 LYS 34 - QD2 LEU 26 poor 16 65 25 - 5.0-14.3 QE MET 59 - QD2 LEU 26 far 0 100 0 - 5.7-9.9 HB2 GLU 37 - QD2 LEU 26 far 0 78 0 - 7.1-11.7 HB2 GLN 111 - QD2 LEU 26 far 0 97 0 - 7.3-10.1 HB3 GLU 37 - QD2 LEU 26 far 0 83 0 - 8.1-12.6 QE MET 11 - QD2 LEU 26 far 0 98 0 - 8.1-14.5 QE MET 113 - QD2 LEU 26 far 0 100 0 - 8.2-12.4 HB3 ARG 124 - QD2 LEU 26 far 0 97 0 - 8.8-15.3 HB2 GLU 90 - QD2 LEU 26 far 0 95 0 - 8.9-15.6 HB3 GLU 75 - QD2 LEU 26 far 0 68 0 - 9.0-16.4 HB3 GLU 90 - QD2 LEU 26 far 0 100 0 - 9.4-16.1 Violated in 15 structures by 0.89 A. Peak 10584 from aliabs.peaks (1.97, 1.20, 24.08 ppm; 4.97 A): 3 out of 17 assignments used, quality = 0.83: HB2 LYS 34 + QD1 LEU 26 OK 63 100 65 97 1.7-11.1 10919/2.1=28...(38) HB ILE 56 + QD1 LEU 26 OK 41 83 50 100 3.7-9.9 ~10595=53, ~10597=49...(29) HB2 GLN 111 + QD1 LEU 69 OK 23 31 85 87 3.0-7.4 ~2047=28, ~2047=28...(15) HB3 ARG 124 - QD1 LEU 69 far 2 32 5 - 5.7-11.6 QE MET 11 - QD1 LEU 69 far 1 29 5 - 6.2-16.3 HB2 GLN 111 - QD1 LEU 26 far 0 65 0 - 6.8-11.0 HB ILE 56 - QD1 LEU 69 far 0 41 0 - 6.8-11.1 HB2 LYS 34 - QD1 LEU 69 far 0 57 0 - 7.1-16.7 HB3 ARG 124 - QD1 LEU 26 far 0 68 0 - 7.2-13.2 HB3 GLU 75 - QD1 LEU 69 far 0 52 0 - 8.0-11.4 HB3 PRO 98 - QD1 LEU 69 far 0 45 0 - 8.2-13.1 HB3 PRO 98 - QD1 LEU 26 far 0 89 0 - 8.3-16.2 HG2 PRO 12 - QD1 LEU 69 far 0 41 0 - 8.5-18.5 HB3 GLU 122 - QD1 LEU 26 far 0 90 0 - 9.1-15.4 HB3 GLU 75 - QD1 LEU 26 far 0 97 0 - 9.4-15.1 HB3 MET 11 - QD1 LEU 69 far 0 57 0 - 9.4-20.6 HG2 PRO 12 - QD1 LEU 26 far 0 83 0 - 9.5-18.1 Violated in 1 structures by 0.00 A. Peak 10585 from aliabs.peaks (0.93, 2.40, 33.42 ppm; 3.87 A): 3 out of 9 assignments used, quality = 0.99: QG1 VAL 63 + HG3 GLN 25 OK 90 100 90 100 2.2-7.4 8361/1.8=41, 9872/2.9=40...(31) QG2 VAL 63 + HG3 GLN 25 OK 70 83 85 100 2.5-8.2 9829/2.9=55, 9830/2.9=52...(33) QD2 LEU 29 + HG3 GLN 25 OK 62 97 65 99 1.4-7.4 10532/1.8=50...(33) HG3 ARG 35 - HG3 GLN 25 poor 18 60 30 - 2.0-14.7 HB2 LEU 64 - HG3 GLN 25 far 0 90 0 - 5.8-13.9 QG2 VAL 80 - HG3 GLN 133 far 0 26 0 - 5.9-7.5 QG1 VAL 53 - HG3 GLN 25 far 0 100 0 - 7.2-15.2 QG2 ILE 91 - HG3 GLN 25 far 0 97 0 - 8.4-13.1 QG1 VAL 53 - HG3 GLN 133 far 0 54 0 - 9.4-15.0 Violated in 2 structures by 0.01 A. Peak 10586 from aliabs.peaks (0.94, 2.37, 33.42 ppm; 3.67 A): 3 out of 8 assignments used, quality = 1.00: QG1 VAL 63 + HG2 GLN 25 OK 94 99 95 100 2.3-6.0 8361=50, 2.1/8360=43...(32) QG2 VAL 63 + HG2 GLN 25 OK 81 90 90 100 1.9-6.9 9829/2.9=58, 9830/2.9=54...(35) QD2 LEU 29 + HG2 GLN 25 OK 63 92 70 98 1.9-7.7 10532=54, 2.1/9778=41...(29) HG3 ARG 35 - HG2 GLN 25 poor 18 71 25 - 2.1-13.9 HB2 LEU 64 - HG2 GLN 25 far 0 83 0 - 5.7-12.3 QG2 ILE 91 - HG2 GLN 25 far 0 99 0 - 8.1-12.9 QG1 VAL 53 - HG2 GLN 25 far 0 100 0 - 8.4-14.6 HB2 LEU 108 - HG2 GLN 25 far 0 97 0 - 10.0-15.6 Violated in 1 structures by 0.00 A. Peak 10587 from aliabs.peaks (0.93, 2.10, 28.45 ppm; 4.33 A): 3 out of 10 assignments used, quality = 0.99: QG1 VAL 63 + HB3 GLN 25 OK 90 100 90 100 1.6-8.2 2.1/9829=96, ~9830=66...(28) QG2 VAL 63 + HB3 GLN 25 OK 75 83 90 100 1.7-9.0 9829=75, 9830/1.8=72...(29) QD2 LEU 29 + HB3 GLN 25 OK 62 97 65 99 2.8-7.9 8073/4.4=47...(32) HG3 ARG 35 - HB3 GLN 25 poor 12 60 20 - 2.1-14.8 HB2 LEU 64 - HB3 GLN 25 far 9 90 10 - 5.0-14.3 QG2 VAL 80 - HG2 PRO 118 far 4 37 10 - 4.6-10.3 QG1 VAL 53 - HG2 PRO 118 far 0 73 0 - 7.2-12.7 QG1 VAL 53 - HB3 GLN 25 far 0 100 0 - 8.3-16.1 QG2 ILE 91 - HB3 GLN 25 far 0 97 0 - 8.6-13.1 HB2 LEU 108 - HB3 GLN 25 far 0 99 0 - 10.0-16.1 Violated in 1 structures by 0.01 A. Peak 10588 from aliabs.peaks (0.93, 2.18, 28.45 ppm; 6.77 A): 3 out of 9 assignments used, quality = 1.00: QG1 VAL 63 + HB2 GLN 25 OK 100 100 100 100 1.8-7.6 ~9829=100, ~9867=100...(30) QD2 LEU 29 + HB2 GLN 25 OK 99 99 100 100 3.1-7.7 8073/4.4=92, ~9778=63...(32) QG2 VAL 63 + HB2 GLN 25 OK 72 76 95 100 1.8-8.7 9829/1.8=65, ~9872=62...(32) HB2 LEU 64 - HB2 GLN 25 poor 16 95 45 38 4.9-14.0 3.8/10927=21...(4) QG1 VAL 53 - HB2 GLN 25 far 5 100 5 - 7.4-16.0 QG2 ILE 91 - HB2 GLN 25 far 0 93 0 - 8.4-13.5 QG2 ILE 91 - HB3 LYS 86 far 0 82 0 - 8.9-10.6 HB2 LEU 108 - HB2 GLN 25 far 0 100 0 - 9.2-16.6 HB2 LEU 108 - HB3 LYS 86 far 0 91 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 10589 from aliabs.peaks (0.93, 4.06, 58.58 ppm; 4.10 A): 3 out of 10 assignments used, quality = 1.00: QG1 VAL 63 + HA GLN 25 OK 95 100 95 100 2.1-6.3 9872/2.9=44, ~9829=44...(32) QD2 LEU 29 + HA GLN 25 OK 88 99 90 99 1.9-6.5 8073/201=44...(28) QG2 VAL 63 + HA GLN 25 OK 68 76 90 100 1.8-7.2 9829/2.9=52, 9830/2.9=49...(33) HB2 LEU 64 - HA GLN 25 far 9 95 10 - 4.9-11.8 QG2 ILE 91 - HA GLU 90 far 0 48 0 - 5.9-6.1 QG2 ILE 91 - HA GLN 25 far 0 93 0 - 7.5-11.5 QD2 LEU 29 - HA GLU 90 far 0 54 0 - 7.8-15.1 HB2 LEU 108 - HA GLN 25 far 0 100 0 - 8.7-14.0 HB2 LEU 108 - HA GLU 90 far 0 57 0 - 9.0-11.8 QG1 VAL 53 - HA GLN 25 far 0 100 0 - 9.1-14.8 Violated in 1 structures by 0.00 A. Peak 10590 from aliabs.peaks (4.53, 2.00, 16.84 ppm; 4.16 A): 2 out of 12 assignments used, quality = 0.90: HA ASP 13 + QE MET 11 OK 87 99 95 93 2.5-6.1 3.0/9763=67, 3.0/8007=51...(10) HA LEU 97 + QE MET 59 OK 22 32 80 88 1.8-8.0 3.7/9129=61...(17) HA HIS 14 - QE MET 11 far 14 90 15 - 3.4-9.4 HA PRO 98 - QE MET 59 poor 13 52 45 54 3.9-8.1 3224/9129=14...(15) HA LEU 97 - QE MET 11 poor 13 63 20 - 3.7-12.1 HA GLU 28 - QE MET 11 far 5 92 5 - 4.5-20.9 HA HIS 14 - QE MET 59 far 2 50 5 - 5.6-15.0 HA PRO 98 - QE MET 11 lone 1 93 30 2 3.2-12.9 2.3/44=1 HA ASP 13 - QE MET 59 far 0 59 0 - 6.9-12.3 HA TYR 115 - QE MET 11 far 0 100 0 - 9.1-22.0 HA TYR 115 - QE MET 59 far 0 61 0 - 9.3-14.3 HA GLU 28 - QE MET 59 far 0 51 0 - 9.7-15.5 Violated in 4 structures by 0.06 A. Peak 10591 from aliabs.peaks (3.97, 2.00, 16.84 ppm; 6.80 A): 3 out of 12 assignments used, quality = 0.81: HA ALA 60 + QE MET 59 OK 54 55 100 99 4.5-7.8 4.9/1599=81, ~8328=54...(13) HA ALA 60 + QE MET 11 OK 45 96 85 55 2.2-11.3 4.8/8016=21, 8310/8017=9...(13) HA PHE 106 + QE MET 59 OK 25 51 95 52 5.4-10.6 4.8/9250=29, 3.6/9240=15...(5) HB3 SER 103 - QE MET 59 poor 16 59 95 28 3.1-10.5 1.8/10153=17...(4) HB3 SER 103 - QE MET 11 far 15 99 15 - 6.7-19.8 HA3 GLY 94 - QE MET 59 far 5 55 10 - 2.6-12.5 HA PHE 106 - QE MET 11 far 5 92 5 - 7.6-20.5 HA LEU 29 - QE MET 11 far 4 73 5 - 7.6-17.9 HA LYS 86 - QE MET 59 far 2 41 5 - 7.9-11.8 HA LEU 29 - QE MET 59 far 2 38 5 - 6.3-13.6 HA MET 113 - QE MET 59 far 2 32 5 - 8.1-12.6 HA3 GLY 94 - QE MET 11 far 0 96 0 - 8.4-17.7 Violated in 0 structures by 0.00 A. Peak 10592 from aliabs.peaks (3.73, 2.00, 16.84 ppm; 6.80 A): 2 out of 10 assignments used, quality = 0.77: HA LEU 108 + QE MET 59 OK 60 61 100 99 1.5-6.3 4.0/10170=63, 3473=43...(21) HA THR 107 + QE MET 59 OK 42 44 95 99 3.4-8.7 3.0/9249=64, 3.2/9251=51...(24) HA ILE 91 - QE MET 59 poor 11 46 25 - 5.8-11.1 HA2 GLY 15 - QE MET 59 far 9 57 15 - 8.1-12.5 HA LEU 108 - QE MET 11 far 5 100 5 - 5.8-18.1 HA THR 107 - QE MET 11 far 4 83 5 - 4.3-18.6 HA3 GLY 15 - QE MET 59 far 2 46 5 - 8.1-13.7 HA2 GLY 15 - QE MET 11 lone 1 97 55 2 3.2-10.6 HA3 GLY 15 - QE MET 11 lone 1 85 35 2 2.8-11.5 QA GLY 2 - QE MET 11 far 0 89 0 - 8.6-24.4 Violated in 0 structures by 0.00 A. Peak 10594 from aliabs.peaks (6.87, 2.00, 16.84 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HD2 HIS 14 - QE MET 11 far 10 100 10 - 4.3-11.2 HZ PHE 23 - QE MET 11 far 5 100 5 - 3.2-22.8 HD2 HIS 14 - QE MET 59 far 0 61 0 - 6.1-16.3 HZ PHE 23 - QE MET 59 far 0 61 0 - 9.1-21.6 Violated in 18 structures by 2.93 A. Peak 10595 from aliabs.peaks (7.03, 2.00, 16.84 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HH2 TRP 17 - QE MET 11 lone 2 63 35 10 2.0-9.5 11254/1369=6, 11254/1369=4 HE21 GLN 25 - QE MET 59 far 0 33 0 - 7.3-14.5 HE21 GLN 25 - QE MET 11 far 0 65 0 - 7.6-14.0 HH2 TRP 17 - QE MET 59 far 0 32 0 - 8.0-17.8 Violated in 19 structures by 1.78 A. Peak 10596 from aliabs.peaks (7.82, 2.00, 16.84 ppm; 4.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 10597 from aliabs.peaks (8.07, 2.00, 16.84 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 10598 from aliabs.peaks (1.60, 2.00, 16.84 ppm; 3.43 A): 5 out of 19 assignments used, quality = 0.93: HB2 LEU 97 + QE MET 59 OK 49 61 85 94 1.9-6.9 3.2/9129=49...(33) HD2 LYS 61 + QE MET 11 OK 47 99 75 63 2.6-7.0 3.0/9764=24, 3.0/9764=21...(10) HD3 LYS 61 + QE MET 11 OK 44 99 70 64 2.4-7.8 3.0/9764=24, 3.0/9764=21...(9) HG LEU 108 + QE MET 59 OK 32 61 60 87 1.9-7.0 2.1/10170=41...(21) HB3 LEU 64 + QE MET 59 OK 29 36 95 86 1.8-5.3 3.1/11013=28...(26) HB2 LEU 97 - QE MET 11 far 5 100 5 - 4.2-13.9 HD2 LYS 24 - QE MET 11 far 0 71 0 - 5.3-18.9 HB3 LEU 64 - QE MET 11 far 0 71 0 - 5.4-13.5 HD2 LYS 24 - QE MET 59 far 0 36 0 - 6.2-16.3 HG3 ARG 109 - QE MET 59 far 0 36 0 - 6.6-10.0 HD2 LYS 61 - QE MET 59 far 0 59 0 - 7.1-10.6 HG LEU 108 - QE MET 11 far 0 100 0 - 7.6-17.5 HD3 LYS 61 - QE MET 59 far 0 58 0 - 7.7-11.1 HB2 LEU 66 - QE MET 59 far 0 41 0 - 8.0-12.6 HG3 ARG 109 - QE MET 11 far 0 71 0 - 8.1-21.1 HG3 ARG 144 - QE MET 11 far 0 95 0 - 8.3-31.1 HB2 LEU 87 - QE MET 59 far 0 49 0 - 9.2-14.1 HG2 ARG 144 - QE MET 11 far 0 100 0 - 9.5-32.0 HG3 ARG 144 - QE MET 59 far 0 54 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 10599 from aliabs.peaks (1.43, 2.00, 16.84 ppm; 4.08 A): 0 out of 10 assignments used, quality = 0.00: HD2 LYS 114 - QE MET 59 far 3 59 5 - 5.2-12.4 HG3 LYS 93 - QE MET 59 far 2 49 5 - 3.7-12.6 HG3 LYS 93 - QE MET 11 far 0 89 0 - 5.8-17.8 HG2 LYS 24 - QE MET 11 far 0 95 0 - 5.9-20.3 HG2 LYS 24 - QE MET 59 far 0 54 0 - 6.2-16.3 HG12 ILE 91 - QE MET 59 far 0 58 0 - 6.5-10.3 HB3 LYS 114 - QE MET 59 far 0 40 0 - 6.7-13.1 HG LEU 116 - QE MET 59 far 0 32 0 - 7.9-12.1 HB3 LYS 114 - QE MET 11 far 0 76 0 - 8.5-21.4 HD2 LYS 114 - QE MET 11 far 0 99 0 - 8.6-22.7 Violated in 19 structures by 2.25 A. Peak 10600 from aliabs.peaks (1.07, 2.00, 16.84 ppm; 3.88 A): 0 out of 8 assignments used, quality = 0.00: QG2 THR 110 - QE MET 59 far 2 38 5 - 4.9-9.3 QG2 THR 110 - QE MET 11 far 0 73 0 - 5.6-18.1 QD2 LEU 26 - QE MET 59 far 0 49 0 - 5.7-9.9 HG3 LYS 114 - QE MET 59 far 0 52 0 - 6.5-12.6 HG13 ILE 91 - QE MET 59 far 0 61 0 - 6.9-11.0 QD2 LEU 26 - QE MET 11 far 0 89 0 - 8.1-14.5 HB2 LEU 116 - QE MET 59 far 0 54 0 - 8.3-14.0 HG2 ARG 35 - QE MET 11 far 0 96 0 - 8.8-22.1 Violated in 20 structures by 1.96 A. Peak 10601 from aliabs.peaks (0.97, 2.00, 16.84 ppm; 4.66 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 63 - QE MET 59 poor 16 46 35 - 4.8-7.9 QG2 ILE 91 - QE MET 59 poor 9 32 30 - 5.2-9.4 QD1 LEU 29 - QE MET 59 far 3 60 5 - 5.8-11.2 QG2 VAL 63 - QE MET 11 far 0 85 0 - 6.3-11.1 QD1 LEU 29 - QE MET 11 far 0 100 0 - 7.5-14.2 QG2 ILE 91 - QE MET 11 far 0 63 0 - 8.6-16.3 HG3 ARG 35 - QE MET 11 far 0 97 0 - 9.3-23.3 HG3 ARG 35 - QE MET 59 far 0 57 0 - 9.8-18.2 Violated in 18 structures by 0.86 A. Peak 10602 from aliabs.peaks (4.35, 4.53, 53.36 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.85: HA PRO 12 + HA ASP 13 OK 85 85 100 100 4.4-5.4 6003/2.9=84...(9) HA ASN 96 - HA ASP 13 far 4 73 5 - 5.9-18.1 HA ASP 65 - HA ASP 13 far 0 97 0 - 7.0-17.3 Violated in 4 structures by 0.04 A. Peak 10603 from aliabs.peaks (7.77, 4.52, 55.94 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 10604 from aliabs.peaks (7.77, 2.92, 30.44 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 10605 from aliabs.peaks (3.73, 4.66, 53.91 ppm; 5.52 A): 0 out of 4 assignments used, quality = 0.00: HA ILE 91 - HA LEU 87 far 2 46 5 - 6.7-8.8 HA2 GLY 15 - HA ASP 16 lone 1 99 100 1 4.3-5.3 HA3 GLY 15 - HA ASP 16 lone 1 89 100 1 4.3-5.0 QA GLY 2 - HA LEU 87 far 0 55 0 - 9.6-44.1 Violated in 0 structures by 0.00 A. Peak 10606 from aliabs.peaks (1.41, 4.41, 64.61 ppm; 5.43 A): 2 out of 2 assignments used, quality = 0.98: HB2 ARG 35 + HA PRO 33 OK 89 99 95 95 3.5-7.4 4.3/10787=73...(10) HG2 LYS 36 + HA PRO 33 OK 83 98 85 99 3.0-7.3 4.6/10787=68...(15) Violated in 1 structures by 0.01 A. Peak 10607 from aliabs.peaks (1.50, 2.43, 31.77 ppm; 4.88 A): 3 out of 13 assignments used, quality = 1.00: HG2 LYS 34 + HB3 PRO 33 OK 100 100 100 100 2.9-5.8 6166/6158=80...(42) HB3 LEU 29 + HG2 MET 68 OK 70 77 95 96 1.9-7.2 2.9/10847=47...(14) HB2 LEU 29 + HG2 MET 68 OK 53 59 95 96 2.4-6.7 2.9/10847=47...(13) HG13 ILE 101 - HG2 MET 11 far 13 90 15 - 4.9-19.2 HG2 LYS 34 - HG2 MET 68 far 0 100 0 - 6.9-17.0 HB2 LYS 123 - HB3 PRO 33 far 0 98 0 - 7.4-23.5 HG3 PRO 57 - HG2 MET 11 far 0 89 0 - 7.6-18.1 HB3 LEU 29 - HB3 PRO 33 far 0 78 0 - 8.1-14.6 HB2 LEU 29 - HB3 PRO 33 far 0 60 0 - 8.4-15.8 HG3 PRO 57 - HG2 MET 68 far 0 92 0 - 8.9-13.0 HB2 LEU 29 - HG2 MET 11 far 0 56 0 - 9.4-26.8 HG3 LYS 76 - HG2 MET 68 far 0 62 0 - 9.6-13.3 HD3 LYS 114 - HG2 MET 11 far 0 89 0 - 9.9-28.7 Violated in 0 structures by 0.00 A. Peak 10609 from aliabs.peaks (1.51, 2.10, 27.24 ppm; 5.48 A): 2 out of 8 assignments used, quality = 1.00: HG2 LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.1-5.4 1.8/10995=54, ~10807=49...(43) HG2 LYS 34 + HG3 PRO 33 OK 88 88 100 100 3.2-5.9 ~10807=49, 6166/6159=46...(43) HB3 LEU 29 - HG2 PRO 33 far 6 60 10 - 5.9-14.7 HB2 LYS 123 - HG2 PRO 33 far 5 100 5 - 6.8-23.9 HB3 LEU 29 - HG3 PRO 33 far 5 48 10 - 6.0-14.1 HB2 LEU 29 - HG2 PRO 33 far 4 78 5 - 6.3-14.4 HB2 LEU 29 - HG3 PRO 33 far 3 64 5 - 6.0-15.0 HB2 LYS 123 - HG3 PRO 33 far 0 89 0 - 8.2-25.0 Violated in 0 structures by 0.00 A. Peak 10610 from aliabs.peaks (1.64, 2.10, 27.24 ppm; 5.07 A): 2 out of 8 assignments used, quality = 1.00: HG3 LYS 34 + HG2 PRO 33 OK 98 98 100 100 3.2-5.0 6167/6159=45...(44) HG3 LYS 34 + HG3 PRO 33 OK 85 85 100 100 2.3-6.5 6167/6159=44...(44) HB3 LEU 26 - HG2 PRO 33 far 10 98 10 - 5.3-17.0 HB3 LEU 26 - HG3 PRO 33 far 4 85 5 - 6.5-17.5 HB VAL 71 - HG2 PRO 33 far 0 63 0 - 7.0-18.5 HB VAL 71 - HG3 PRO 33 far 0 50 0 - 7.5-19.1 HG2 ARG 124 - HG2 PRO 33 far 0 89 0 - 9.2-24.6 HD2 LYS 24 - HG2 PRO 33 far 0 98 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 10611 from aliabs.peaks (3.04, 2.10, 27.24 ppm; 6.80 A): 8 out of 14 assignments used, quality = 1.00: HE3 LYS 36 + HG2 PRO 33 OK 89 92 100 97 4.2-7.9 10615/3.8=45...(21) HE2 LYS 34 + HG2 PRO 33 OK 84 89 95 100 3.3-8.4 ~10807=69, 3.7/10995=53...(29) HE2 LYS 36 + HG2 PRO 33 OK 82 93 90 98 4.7-9.0 ~10798=42, 10615/3.8=42...(21) HE3 LYS 34 + HG2 PRO 33 OK 80 81 100 100 1.7-8.0 ~10807=69, 3.7/10995=53...(28) HE3 LYS 36 + HG3 PRO 33 OK 72 78 95 97 4.3-8.3 10615/3.8=45...(21) HE2 LYS 36 + HG3 PRO 33 OK 70 79 90 98 4.4-8.7 ~10798=42, 10615/3.8=42...(21) HE2 LYS 34 + HG3 PRO 33 OK 59 74 80 99 4.3-9.1 ~10807=69, 3.7/10997=45...(29) HE3 LYS 34 + HG3 PRO 33 OK 56 66 85 99 3.2-9.5 ~10807=69, 3.7/10997=45...(28) HB2 PHE 67 - HG2 PRO 33 poor 18 96 50 37 3.1-13.9 534/10995=10...(6) HB2 PHE 67 - HG3 PRO 33 poor 16 82 20 - 4.3-14.9 HB3 ASP 65 - HG2 PRO 33 far 5 100 5 - 7.6-16.4 HB3 ASP 65 - HG3 PRO 33 far 4 89 5 - 8.2-17.1 HB2 TYR 27 - HG2 PRO 33 far 4 78 5 - 6.9-15.3 HB2 TYR 27 - HG3 PRO 33 far 3 64 5 - 6.4-14.9 Violated in 0 structures by 0.00 A. Peak 10612 from aliabs.peaks (5.27, 2.10, 32.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.74: HA ASN 128 + HB2 PRO 129 OK 74 74 100 100 5.5-5.8 9529/2.3=100...(31) Violated in 0 structures by 0.00 A. Peak 10613 from aliabs.peaks (6.56, 2.10, 32.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.69: QE TYR 117 + HB2 PRO 129 OK 69 77 90 100 1.8-7.4 10276/2.3=85...(6) Violated in 3 structures by 0.24 A. Peak 10614 from aliabs.peaks (6.66, 2.10, 32.12 ppm; 5.93 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 27 + HB3 LYS 36 OK 93 93 100 100 1.9-5.6 10813/1.8=84...(28) Violated in 0 structures by 0.00 A. Peak 10615 from aliabs.peaks (4.39, 3.02, 42.13 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.92: HA PRO 33 + HE3 LYS 36 OK 74 87 100 85 1.8-4.9 9790/3.0=32...(20) HA PRO 33 + HE2 LYS 36 OK 69 87 95 84 1.8-6.4 9790/3.0=32...(20) HA ASP 30 - HE2 LYS 36 far 0 100 0 - 8.9-14.8 HA ASP 30 - HE3 LYS 36 far 0 100 0 - 9.3-13.8 HA ASP 65 - HE2 LYS 36 far 0 60 0 - 9.9-14.8 Violated in 1 structures by 0.03 A. Peak 10617 from aliabs.peaks (2.04, 3.02, 42.13 ppm; 4.77 A): 6 out of 8 assignments used, quality = 1.00: HB2 GLU 37 + HE3 LYS 36 OK 96 97 100 99 2.3-5.8 ~10800=41, ~11470=36...(27) HB3 GLU 37 + HE3 LYS 36 OK 93 95 100 99 2.0-6.2 ~10800=41, ~11470=36...(23) HB2 PRO 33 + HE3 LYS 36 OK 91 100 95 96 2.3-6.5 2.3/10615=44, ~9790=34...(19) HB2 GLU 37 + HE2 LYS 36 OK 91 96 95 99 2.3-6.7 ~10800=41, ~11470=36...(27) HB2 PRO 33 + HE2 LYS 36 OK 72 100 75 96 2.1-7.5 2.3/10615=41, ~9790=34...(19) HB3 GLU 37 + HE2 LYS 36 OK 70 94 75 99 2.1-7.0 ~10800=41, ~11470=36...(23) HB3 LYS 34 - HE3 LYS 36 poor 20 99 20 - 4.6-8.0 HB3 LYS 34 - HE2 LYS 36 far 15 99 15 - 5.3-8.7 Violated in 0 structures by 0.00 A. Peak 10618 from aliabs.peaks (7.78, 3.04, 30.34 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10619 from aliabs.peaks (1.03, 3.21, 34.70 ppm; 5.44 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 53 + HG3 MET 46 OK 100 100 100 100 1.8-4.3 10707/1.8=96...(29) QD2 LEU 116 + HG3 MET 46 OK 89 99 90 100 2.2-7.5 9391/10620=69...(28) QD1 LEU 116 + HG3 MET 46 OK 35 78 45 98 4.9-9.1 2.1/10692=33, ~10232=32...(28) HB2 LEU 116 + HG3 MET 46 OK 28 65 45 95 5.1-9.8 3.2/10692=29, ~10232=27...(24) HG3 LYS 114 - HG3 MET 46 poor 18 68 35 75 5.3-10.3 ~10490=46, ~10491=15...(9) QD2 LEU 69 - HG3 MET 46 far 5 99 5 - 6.7-13.9 QG2 THR 110 - HG3 MET 46 far 0 90 0 - 7.5-11.1 HG12 ILE 136 - HG3 MET 46 far 0 68 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 10620 from aliabs.peaks (0.54, 3.21, 34.70 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + HG3 MET 46 OK 99 99 100 100 1.9-5.4 10701/3.3=83...(19) Violated in 1 structures by 0.02 A. Peak 10621 from aliabs.peaks (1.79, 0.89, 17.24 ppm; 3.46 A): 2 out of 25 assignments used, quality = 0.98: HG2 PRO 57 + QG2 ILE 56 OK 98 99 100 99 2.7-4.6 2.3/8251=33, 2.3/8251=33...(31) HB3 MET 59 + QG2 ILE 101 OK 30 90 35 95 2.3-7.2 3.0/10140=25...(42) HB3 ARG 145 - QG2 ILE 136 poor 17 69 25 - 2.3-13.2 HB3 MET 59 - QG2 ILE 56 poor 12 90 35 37 4.3-7.4 11011/1846=10, 8300=5...(14) HB3 ARG 55 - QG2 ILE 56 far 10 96 10 - 4.8-6.8 HB2 LYS 24 - QG2 ILE 56 far 8 77 10 - 3.8-10.6 HB2 MET 11 - QG2 ILE 101 far 8 76 10 - 4.2-18.9 HB ILE 83 - QG2 ILE 136 far 0 45 0 - 5.2-8.3 HB3 ARG 35 - QG2 ILE 56 far 0 67 0 - 5.5-11.1 HG2 PRO 57 - QG2 ILE 101 far 0 99 0 - 5.7-11.7 HB3 MET 68 - QG2 ILE 56 far 0 59 0 - 6.0-10.5 HG LEU 39 - QG2 ILE 56 far 0 80 0 - 6.0-9.8 HB2 LYS 24 - QG2 ILE 101 far 0 78 0 - 6.5-16.9 HB3 ARG 145 - QG2 ILE 101 far 0 100 0 - 6.7-22.7 HD3 LYS 36 - QG2 ILE 56 far 0 62 0 - 7.2-13.5 HD3 LYS 86 - QG2 ILE 136 far 0 67 0 - 7.6-11.3 HD2 LYS 34 - QG2 ILE 56 far 0 100 0 - 7.8-14.2 HD3 LYS 34 - QG2 ILE 56 far 0 99 0 - 8.0-15.0 HD3 LYS 86 - QG2 ILE 101 far 0 99 0 - 8.0-15.3 HB3 ARG 145 - QG2 ILE 56 far 0 100 0 - 8.4-23.1 HB2 MET 11 - QG2 ILE 56 far 0 75 0 - 8.9-16.2 HG2 PRO 57 - QG2 ILE 136 far 0 67 0 - 9.3-12.2 HG LEU 72 - QG2 ILE 56 far 0 97 0 - 9.3-14.5 HB3 ARG 55 - QG2 ILE 101 far 0 97 0 - 9.5-14.9 HB3 LEU 72 - QG2 ILE 56 far 0 91 0 - 9.5-14.1 Violated in 15 structures by 0.27 A. Peak 10622 from aliabs.peaks (1.62, 0.89, 17.24 ppm; 3.40 A): 2 out of 20 assignments used, quality = 0.86: HB3 LEU 64 + QG2 ILE 56 OK 80 95 90 94 3.5-6.2 3.1/1846=28, 3.0/1838=22...(30) HB2 LEU 97 + QG2 ILE 101 OK 32 97 35 94 2.4-7.4 10178/3.1=42, ~10179=17...(46) HB3 LEU 26 - QG2 ILE 56 far 8 57 15 - 4.2-8.6 HD2 LYS 24 - QG2 ILE 56 far 5 95 5 - 4.2-12.0 HD2 LYS 61 - QG2 ILE 101 far 4 83 5 - 4.0-10.9 HB3 LEU 64 - QG2 ILE 101 far 0 96 0 - 5.0-8.1 HD3 LYS 61 - QG2 ILE 101 far 0 81 0 - 5.1-10.9 HG LEU 108 - QG2 ILE 101 far 0 98 0 - 5.4-9.8 HB2 LEU 97 - QG2 ILE 56 far 0 96 0 - 5.6-10.7 HG2 ARG 144 - QG2 ILE 136 far 0 59 0 - 5.6-10.2 HG3 ARG 144 - QG2 ILE 136 far 0 69 0 - 5.7-9.7 HD2 LYS 24 - QG2 ILE 101 far 0 96 0 - 5.7-18.3 HG LEU 108 - QG2 ILE 56 far 0 98 0 - 6.6-10.1 HG2 ARG 141 - QG2 ILE 136 far 0 64 0 - 7.1-9.2 HG3 ARG 49 - QG2 ILE 136 far 0 69 0 - 7.2-12.9 HD2 LYS 61 - QG2 ILE 56 far 0 82 0 - 7.8-12.5 HB2 LEU 79 - QG2 ILE 136 far 0 49 0 - 8.1-10.8 HG LEU 108 - QG2 ILE 136 far 0 65 0 - 8.1-11.3 HD3 LYS 61 - QG2 ILE 56 far 0 80 0 - 8.6-12.9 HG3 LYS 34 - QG2 ILE 56 far 0 95 0 - 10.0-15.0 Violated in 17 structures by 0.48 A. Peak 10623 from aliabs.peaks (1.48, 0.65, 25.42 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 66 - QD2 LEU 64 poor 18 89 20 - 4.5-6.6 HD3 LYS 114 - QD2 LEU 64 far 15 99 15 - 3.7-9.2 HG13 ILE 101 - QD2 LEU 64 far 0 98 0 - 6.9-9.2 HB3 LEU 29 - QD2 LEU 64 far 0 100 0 - 7.4-10.7 Violated in 19 structures by 1.43 A. Peak 10624 from aliabs.peaks (1.01, 0.65, 25.42 ppm; 2.97 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 69 + QD2 LEU 64 OK 93 96 100 97 1.5-4.0 8478=72, 2.1/11376=37...(29) QD1 LEU 116 + QD2 LEU 64 OK 37 100 55 66 3.5-6.3 9372/11154=16...(17) QD2 LEU 116 - QD2 LEU 64 far 3 68 5 - 4.3-6.6 QG2 VAL 53 - QD2 LEU 64 far 0 83 0 - 5.9-8.7 HB2 LEU 39 - QD2 LEU 64 far 0 63 0 - 7.4-11.3 HG12 ILE 136 - QD2 LEU 64 far 0 99 0 - 9.1-11.4 Violated in 6 structures by 0.11 A. Peak 10625 from aliabs.peaks (1.38, 0.65, 25.42 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.98: HB2 LEU 69 + QD2 LEU 64 OK 98 99 100 98 2.6-4.7 3.2/8478=66...(23) HG LEU 116 - QD2 LEU 64 poor 19 68 45 63 5.0-6.6 2.1/11015=30...(8) HB3 LEU 39 - QD2 LEU 64 far 0 100 0 - 6.1-10.3 HB2 ARG 109 - QD2 LEU 64 far 0 96 0 - 6.4-9.4 HB2 ARG 35 - QD2 LEU 64 far 0 63 0 - 7.7-12.4 HB VAL 82 - QD2 LEU 64 far 0 93 0 - 8.4-11.0 HG LEU 132 - QD2 LEU 64 far 0 100 0 - 9.2-11.8 HD3 LYS 76 - QD2 LEU 64 far 0 89 0 - 10.0-13.6 Violated in 8 structures by 0.11 A. Peak 10626 from aliabs.peaks (1.52, 0.87, 22.38 ppm; 3.85 A): 2 out of 16 assignments used, quality = 1.00: HG3 PRO 57 + QD1 LEU 64 OK 100 100 100 100 3.1-5.3 11012/2.1=73...(38) HG13 ILE 101 + QD2 LEU 97 OK 40 42 95 98 1.9-6.4 ~10179=43, ~10178=28...(35) HD3 LYS 114 - QD1 LEU 64 far 4 71 5 - 5.2-10.6 HG3 PRO 57 - QD2 LEU 97 far 3 67 5 - 5.3-10.3 HG2 LYS 93 - QD2 LEU 97 far 2 42 5 - 5.0-8.9 HG13 ILE 101 - QD1 LEU 64 far 0 73 0 - 5.7-10.2 HB2 LEU 29 - QD1 LEU 64 far 0 87 0 - 5.9-11.9 HB2 LEU 29 - QD2 LEU 97 far 0 53 0 - 7.8-14.3 HG2 LYS 93 - QD1 LEU 64 far 0 73 0 - 8.1-10.5 HG3 LYS 76 - QD1 LEU 64 far 0 89 0 - 8.7-12.2 HD3 LYS 114 - QD2 LEU 97 far 0 41 0 - 8.7-17.4 HD2 LYS 76 - QD1 LEU 64 far 0 63 0 - 9.5-13.6 HG2 LYS 34 - QD1 LEU 64 far 0 98 0 - 9.8-16.7 HG3 LYS 76 - QD2 LEU 97 far 0 54 0 - 9.8-13.3 QB ALA 135 - QD1 LEU 64 far 0 78 0 - 9.9-12.8 HD2 LYS 76 - QD2 LEU 97 far 0 35 0 - 9.9-13.3 Violated in 1 structures by 0.00 A. Peak 10627 from aliabs.peaks (1.77, 0.87, 22.38 ppm; 3.13 A): 4 out of 22 assignments used, quality = 0.94: HB3 MET 59 + QD1 LEU 64 OK 72 100 85 84 1.5-5.1 11011/2.1=23...(23) HG LEU 95 + QD1 LEU 64 OK 46 90 90 57 2.0-6.2 2.1/941=19, 11018/2.1=10...(16) HG2 PRO 57 + QD1 LEU 64 OK 45 71 65 98 3.0-5.4 1.8/10626=35, ~11012=32...(34) HB3 MET 59 + QD2 LEU 97 OK 24 67 45 79 1.8-6.7 4.8/11586=17, ~10109=15...(23) HG LEU 95 - QD2 LEU 97 poor 19 56 35 - 3.9-7.3 HG LEU 66 - QD1 LEU 64 far 9 93 10 - 3.5-7.7 HB2 PRO 12 - QD2 LEU 97 far 0 56 0 - 4.8-14.4 HG LEU 72 - QD1 LEU 64 far 0 98 0 - 5.6-9.8 HG2 PRO 57 - QD2 LEU 97 far 0 41 0 - 6.3-11.4 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 6.4-11.9 HB2 PRO 12 - QD1 LEU 64 far 0 90 0 - 6.5-15.4 HG LEU 72 - QD2 LEU 97 far 0 64 0 - 7.5-11.2 HD2 LYS 34 - QD1 LEU 64 far 0 85 0 - 7.6-15.0 HD3 LYS 34 - QD1 LEU 64 far 0 68 0 - 7.7-15.2 HB3 ARG 55 - QD1 LEU 64 far 0 99 0 - 8.0-11.8 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 8.4-14.0 HB3 ARG 145 - QD1 LEU 64 far 0 89 0 - 8.5-21.2 HD3 LYS 86 - QD2 LEU 97 far 0 39 0 - 8.6-14.4 HD3 LYS 86 - QD1 LEU 64 far 0 68 0 - 8.9-15.8 HB3 ARG 145 - QD2 LEU 97 far 0 54 0 - 9.1-24.9 HG LEU 66 - QD2 LEU 97 far 0 58 0 - 9.3-14.2 HB ILE 83 - QD1 LEU 64 far 0 100 0 - 9.4-13.5 Violated in 3 structures by 0.08 A. Peak 10628 from aliabs.peaks (1.53, 1.15, 27.00 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 57 + HG LEU 64 OK 99 99 100 100 2.1-4.6 11012/2.1=72, ~8267=48...(41) HB2 LEU 29 - HG LEU 64 far 0 99 0 - 7.0-12.4 Violated in 17 structures by 0.24 A. Peak 10629 from aliabs.peaks (1.78, 1.15, 27.00 ppm; 5.29 A): 4 out of 11 assignments used, quality = 1.00: HB3 MET 59 + HG LEU 64 OK 95 100 95 100 4.2-7.2 11011/2.1=41...(28) HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 3.5-5.6 1.8/10628=100, ~11012=82...(37) HG LEU 66 + HG LEU 64 OK 71 87 90 91 3.4-7.0 2.1/9857=61...(8) HG LEU 95 + HG LEU 64 OK 58 83 85 83 2.8-7.9 8389/6625=26...(14) HG LEU 72 - HG LEU 64 far 0 100 0 - 7.8-11.9 HB3 ARG 35 - HG LEU 64 far 0 97 0 - 7.9-14.4 HD2 LYS 34 - HG LEU 64 far 0 92 0 - 8.4-15.9 HB3 ARG 55 - HG LEU 64 far 0 100 0 - 8.5-12.2 HB2 PRO 12 - HG LEU 64 far 0 83 0 - 8.9-18.5 HG LEU 39 - HG LEU 64 far 0 99 0 - 9.1-11.9 HD3 LYS 34 - HG LEU 64 far 0 78 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 10630 from aliabs.peaks (1.14, 1.80, 27.60 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 64 + HG2 PRO 57 OK 97 97 100 100 3.5-5.6 2.1/8267=100...(37) QG2 THR 92 - HG2 PRO 57 poor 12 87 35 41 5.0-10.0 10097/1636=23...(6) QB ALA 105 - HG2 PRO 57 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 10631 from aliabs.peaks (0.89, 1.80, 27.60 ppm; 4.28 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 56 + HG2 PRO 57 OK 100 100 100 100 2.7-4.6 10621=70, 8251/2.3=45...(32) QD1 LEU 64 + HG2 PRO 57 OK 78 78 100 100 3.0-5.4 2.1/8267=86, ~11012=60...(38) HB2 LEU 64 + HG2 PRO 57 OK 60 60 100 100 1.4-5.2 3.1/8267=71, ~10628=46...(38) QD1 LEU 97 - HG2 PRO 57 far 15 100 15 - 4.9-11.2 QD1 ILE 101 - HG2 PRO 57 far 10 100 10 - 5.4-9.2 QG2 ILE 101 - HG2 PRO 57 far 5 100 5 - 5.7-11.7 QG2 ILE 136 - HG2 PRO 57 far 0 100 0 - 9.3-12.2 HB3 LEU 42 - HG2 PRO 57 far 0 81 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 10632 from aliabs.peaks (1.61, 2.40, 32.36 ppm; 5.05 A): 6 out of 12 assignments used, quality = 1.00: HB2 LEU 97 + HG3 MET 59 OK 99 99 100 100 2.5-6.3 ~9129=41, ~9129=40...(50) HB2 LEU 97 + HG2 MET 59 OK 94 99 95 100 1.8-6.6 ~9129=41, ~9129=40...(50) HB3 LEU 64 + HG2 MET 59 OK 89 89 100 100 1.4-5.0 ~10988=45, 3.1/8374=41...(45) HB3 LEU 64 + HG3 MET 59 OK 88 88 100 100 1.6-5.8 ~10988=45, 3.1/8374=41...(47) HG LEU 108 + HG2 MET 59 OK 54 100 55 98 4.1-9.4 ~10170=41, ~10408=34...(24) HG LEU 108 + HG3 MET 59 OK 44 99 45 98 3.5-11.1 ~10170=41, ~10408=34...(21) HD2 LYS 24 - HG3 MET 59 far 9 88 10 - 4.8-18.0 HD2 LYS 24 - HG2 MET 59 far 4 89 5 - 4.9-16.9 HD3 LYS 61 - HG3 MET 59 far 0 89 0 - 6.7-11.2 HD2 LYS 61 - HG3 MET 59 far 0 91 0 - 7.4-10.8 HD2 LYS 61 - HG2 MET 59 far 0 92 0 - 8.1-11.0 HD3 LYS 61 - HG2 MET 59 far 0 90 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 10633 from aliabs.peaks (1.99, 4.18, 53.78 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HB ILE 56 + HA LEU 64 OK 90 100 90 100 5.8-9.2 ~11010=72, ~10622=66...(23) HB VAL 63 + HA LEU 64 OK 87 87 100 100 5.4-6.2 2.1/9831=88, ~8352=73...(16) HB2 GLN 111 + HA LEU 64 OK 82 99 90 93 6.9-8.7 11023/3.9=56...(9) QE MET 59 + HA LEU 64 OK 76 78 100 98 1.6-6.8 10409/1841=66...(15) QE MET 11 - HA LEU 64 far 15 98 15 - 7.1-12.4 HB3 MET 11 - HA LEU 64 far 4 76 5 - 7.8-16.7 Violated in 0 structures by 0.00 A. Peak 10634 from aliabs.peaks (1.98, 0.92, 42.22 ppm; 4.63 A): 4 out of 7 assignments used, quality = 1.00: HB2 GLN 111 + HB2 LEU 64 OK 90 96 95 99 4.5-6.4 11023/3.2=38, ~8373=37...(23) HB ILE 56 + HB2 LEU 64 OK 80 100 80 100 4.8-8.1 ~11010=54, ~10622=51...(40) QE MET 59 + HB2 LEU 64 OK 67 68 100 98 1.9-5.6 11013/3.1=48...(28) HB VAL 63 + HB2 LEU 64 OK 51 78 65 100 5.3-7.5 ~8352=55, ~8353=52...(21) QE MET 11 - HB2 LEU 64 far 5 95 5 - 5.7-14.3 HB3 MET 11 - HB2 LEU 64 far 0 85 0 - 8.4-17.2 QE MET 113 - HB2 LEU 64 far 0 78 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 10635 from aliabs.peaks (1.99, 1.63, 42.22 ppm; 5.46 A): 6 out of 17 assignments used, quality = 1.00: HB2 GLN 111 + HB3 LEU 64 OK 95 100 95 100 5.1-7.3 ~8373=53, ~8373=52...(24) QE MET 59 + HB3 LEU 64 OK 85 85 100 100 1.8-5.3 10409/3.1=66, 10565=31...(33) HB VAL 63 + HB3 LEU 64 OK 64 92 70 100 6.2-7.2 ~8353=70, ~9875=61...(20) HB2 GLU 90 + HB2 LEU 87 OK 55 55 100 100 4.9-6.8 3.0/10973=62...(26) HB ILE 56 + HB3 LEU 64 OK 50 100 50 100 6.3-9.8 2.1/11010=79...(35) HB3 GLU 90 + HB2 LEU 87 OK 37 83 45 100 5.9-7.6 3.0/10973=62, ~8898=45...(27) HB2 LYS 34 - HB3 LEU 26 poor 18 30 60 - 2.8-16.0 HB ILE 56 - HB3 LEU 26 poor 11 56 20 - 4.3-12.3 HB VAL 63 - HB3 LEU 26 far 7 47 15 - 4.6-12.0 QE MET 11 - HB3 LEU 64 far 5 99 5 - 5.4-13.5 HB3 GLU 75 - HB2 LEU 87 far 0 88 0 - 8.2-12.2 HB3 MET 11 - HB3 LEU 64 far 0 68 0 - 8.6-17.2 QE MET 59 - HB3 LEU 26 far 0 42 0 - 9.0-13.7 QE MET 59 - HB2 LEU 87 far 0 76 0 - 9.2-14.1 QE MET 113 - HB2 LEU 87 far 0 83 0 - 9.3-15.0 QE MET 113 - HB3 LEU 64 far 0 92 0 - 9.8-13.1 HB3 ARG 124 - HB3 LEU 26 far 0 56 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 10636 from aliabs.peaks (-1.12, 0.94, 17.96 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QG2 ILE 91 OK 99 99 100 100 3.0-4.2 11029/2989=82...(31) Violated in 2 structures by 0.00 A. Peak 10637 from aliabs.peaks (3.32, 1.44, 26.96 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 88 + HG12 ILE 91 OK 100 100 100 100 3.9-5.2 3.0/10067=78...(27) HD3 ARG 109 - HG12 ILE 91 far 0 99 0 - 7.7-12.2 Violated in 2 structures by 0.01 A. Peak 10638 from aliabs.peaks (3.21, 1.44, 26.96 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + HG12 ILE 91 OK 99 99 100 100 3.0-4.9 8985/2.1=100...(40) HD3 ARG 89 - HG12 ILE 91 far 0 63 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 10639 from aliabs.peaks (3.21, 0.94, 17.96 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 73 + QG2 ILE 91 OK 99 99 100 100 2.2-3.8 8985/2989=92...(43) HD3 ARG 124 - QG2 ILE 91 far 0 90 0 - 6.4-10.2 HD3 ARG 89 - QG2 ILE 91 far 0 63 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 10640 from aliabs.peaks (2.95, 0.94, 17.96 ppm; 4.81 A): 1 out of 11 assignments used, quality = 0.52: HA VAL 71 + QG2 ILE 91 OK 52 65 100 79 5.4-6.3 3.6/8531=48, 4.9/8539=47...(7) HE3 LYS 93 - QG2 ILE 91 poor 11 95 35 35 4.6-9.3 7.3/10081=19, ~4628=7...(6) HE2 LYS 93 - QG2 ILE 91 far 5 100 5 - 6.0-10.0 HB3 PHE 67 - QG2 ILE 91 far 0 100 0 - 6.9-8.8 HE3 LYS 85 - QG2 ILE 91 far 0 98 0 - 7.8-12.5 HB2 ASP 30 - QG2 ILE 91 far 0 85 0 - 8.6-15.2 HE2 LYS 85 - QG2 ILE 91 far 0 100 0 - 8.7-11.8 HB2 TYR 119 - QG2 ILE 91 far 0 90 0 - 8.8-14.7 HB3 TYR 27 - QG2 ILE 91 far 0 90 0 - 8.8-14.4 HB2 TYR 115 - QG2 ILE 91 far 0 100 0 - 9.5-12.8 HB2 PHE 106 - QG2 ILE 91 far 0 100 0 - 9.8-12.1 Violated in 20 structures by 0.90 A. Peak 10641 from aliabs.peaks (3.07, 1.44, 26.96 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HB3 TRP 88 + HG12 ILE 91 OK 100 100 100 100 3.5-5.7 1.8/10637=89...(25) HA2 GLY 78 - HG12 ILE 91 far 0 99 0 - 7.9-11.1 Violated in 1 structures by 0.02 A. Peak 10642 from aliabs.peaks (2.68, 1.44, 26.96 ppm; 5.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 10644 from aliabs.peaks (-1.13, 2.40, 35.83 ppm; 5.98 A): 1 out of 1 assignment used, quality = 0.96: QG1 VAL 82 + HB ILE 91 OK 96 96 100 100 2.7-4.2 10636/2.1=99...(26) Violated in 0 structures by 0.00 A. Peak 10645 from aliabs.peaks (-1.11, 1.44, 26.96 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG12 ILE 91 OK 100 100 100 100 2.0-3.6 11029/2.1=100...(24) Violated in 0 structures by 0.00 A. Peak 10646 from aliabs.peaks (-1.11, 1.06, 26.96 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 91 OK 100 100 100 100 1.8-3.4 8809=100, 11029/2.1=100...(23) Violated in 0 structures by 0.00 A. Peak 10647 from aliabs.peaks (-1.12, 0.34, 10.47 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 91 OK 98 98 100 100 1.9-3.3 8812=92, 11028/2.1=51...(32) Violated in 0 structures by 0.00 A. Peak 10648 from aliabs.peaks (0.13, 0.94, 17.96 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 73 + QG2 ILE 91 OK 97 97 100 100 3.2-4.5 8586/3.3=83...(39) Violated in 0 structures by 0.00 A. Peak 10649 from aliabs.peaks (0.78, 1.44, 26.96 ppm; 3.66 A): 5 out of 11 assignments used, quality = 0.99: QG2 VAL 73 + HG12 ILE 91 OK 92 97 95 100 2.0-5.2 8593/2.1=79, 8596=42...(34) QD2 LEU 72 + HG12 ILE 91 OK 59 99 60 100 4.2-7.3 8542/2.1=71, ~8541=41...(42) QD1 LEU 108 + HG12 ILE 91 OK 33 85 40 97 3.3-6.4 9028/10100=29...(35) QD2 LEU 108 + HG12 ILE 91 OK 30 71 45 95 2.9-6.5 9028/10100=22...(31) QD1 LEU 72 + HG12 ILE 91 OK 23 93 25 100 4.0-6.6 8541/2.1=63, ~8542=42...(37) QD2 LEU 95 - HG12 ILE 91 far 14 95 15 - 4.3-8.7 QD1 LEU 79 - HG12 ILE 91 far 0 92 0 - 5.2-9.2 QG2 THR 74 - HG12 ILE 91 far 0 90 0 - 7.2-10.0 QD1 ILE 136 - HG12 ILE 91 far 0 99 0 - 9.4-12.6 QD2 LEU 126 - HG12 ILE 91 far 0 76 0 - 9.6-12.0 QG1 VAL 80 - HG12 ILE 91 far 0 76 0 - 10.0-11.5 Violated in 5 structures by 0.02 A. Peak 10650 from aliabs.peaks (0.77, 1.06, 26.96 ppm; 3.94 A): 5 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HG13 ILE 91 OK 100 100 100 100 1.5-4.8 8593/2.1=90...(34) QD2 LEU 108 + HG13 ILE 91 OK 62 97 65 99 3.0-6.8 10226/8997=34...(34) QD2 LEU 72 + HG13 ILE 91 OK 56 81 70 100 4.1-6.9 8542/2.1=57, ~8541=47...(42) QD1 LEU 108 + HG13 ILE 91 OK 39 100 40 99 3.7-7.1 10173/1.8=38...(33) QD1 LEU 72 + HG13 ILE 91 OK 35 100 35 100 4.3-6.4 8541/2.1=78, ~8542=48...(39) QD1 LEU 79 - HG13 ILE 91 poor 18 60 30 - 4.2-8.2 QD2 LEU 95 - HG13 ILE 91 far 10 65 15 - 4.0-8.7 QD1 ILE 136 - HG13 ILE 91 far 0 99 0 - 8.2-11.6 Violated in 1 structures by 0.01 A. Peak 10651 from aliabs.peaks (0.09, 1.06, 26.96 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10652 from aliabs.peaks (-1.12, 3.20, 65.90 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HA VAL 73 OK 97 97 100 100 2.7-4.1 2.1/8804=99...(38) Violated in 0 structures by 0.00 A. Peak 10653 from aliabs.peaks (-1.12, 0.12, 19.46 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG1 VAL 73 OK 100 100 100 100 2.4-3.7 2.1/8585=92, 8796=87...(39) Violated in 0 structures by 0.00 A. Peak 10654 from aliabs.peaks (-1.12, 0.77, 23.82 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 82 + QG2 VAL 73 OK 100 100 100 100 1.5-3.7 2.1/8594=85...(45) QG1 VAL 82 + QD2 LEU 108 OK 70 80 95 92 3.5-5.6 9975/10226=30...(22) Violated in 0 structures by 0.00 A. Peak 10655 from aliabs.peaks (1.39, 3.20, 65.90 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 2.7-4.9 2.1/8583=100...(36) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 7.7-8.8 HB2 ARG 109 - HA VAL 73 far 0 100 0 - 7.9-11.0 HG3 LYS 93 - HA VAL 73 far 0 81 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 10656 from aliabs.peaks (1.51, 3.20, 65.90 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.81: HG3 LYS 76 + HA VAL 73 OK 68 68 100 100 1.9-3.4 3.0/2249=88, 5.1/6802=85...(31) HG3 LYS 85 + HA VAL 73 OK 39 78 80 63 6.2-8.5 3.0/2261=23...(10) Violated in 0 structures by 0.00 A. Peak 10657 from aliabs.peaks (1.02, 0.12, 19.46 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 69 + QG1 VAL 73 OK 95 100 95 100 4.2-6.8 8459/8551=65...(30) QD1 LEU 116 + QG1 VAL 73 OK 70 92 80 95 4.8-7.1 9398/8551=48...(11) HG12 ILE 136 - QG1 VAL 73 far 0 85 0 - 6.4-8.2 QD2 LEU 116 - QG1 VAL 73 far 0 95 0 - 6.4-8.9 QG2 THR 110 - QG1 VAL 73 far 0 76 0 - 8.5-10.1 Violated in 15 structures by 0.33 A. Peak 10658 from aliabs.peaks (3.72, 0.86, 16.44 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.94: HA ILE 136 + QG2 ILE 83 OK 94 95 100 99 1.7-5.1 9693/10017=54...(28) HA THR 107 - QG2 ILE 83 far 0 98 0 - 7.7-9.4 HA LEU 108 - QG2 ILE 83 far 0 93 0 - 7.9-9.1 Violated in 3 structures by 0.12 A. Peak 10659 from aliabs.peaks (1.65, 0.86, 16.44 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.80: HG13 ILE 136 + QG2 ILE 83 OK 80 85 95 100 2.6-6.2 10003/2541=69...(32) HG2 ARG 140 - QG2 ILE 83 poor 16 99 25 63 4.1-8.9 4596/10658=24...(12) HB2 ARG 145 - QG2 ILE 83 far 12 81 15 - 4.5-15.4 HB2 LEU 87 - QG2 ILE 83 far 0 65 0 - 7.1-9.5 HB2 LEU 95 - QG2 ILE 83 far 0 87 0 - 8.7-17.1 HB2 LYS 114 - QG2 ILE 83 far 0 100 0 - 9.2-12.1 HG2 ARG 89 - QG2 ILE 83 far 0 87 0 - 9.4-13.9 Violated in 7 structures by 0.28 A. Peak 10660 from aliabs.peaks (1.37, 0.86, 16.44 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.84: HB2 ARG 109 + QG2 ILE 83 OK 84 92 100 92 2.4-4.4 ~11118=23, 3.6/10027=21...(19) HG2 LYS 86 - QG2 ILE 83 far 9 90 10 - 4.8-6.4 HG LEU 132 - QG2 ILE 83 far 5 100 5 - 4.7-7.5 HB VAL 82 - QG2 ILE 83 far 0 89 0 - 5.4-5.8 HD3 LYS 76 - QG2 ILE 83 far 0 93 0 - 8.9-11.1 Violated in 10 structures by 0.15 A. Peak 10661 from aliabs.peaks (2.01, 0.89, 16.73 ppm; 3.68 A): 4 out of 18 assignments used, quality = 1.00: QE MET 113 + QG2 ILE 136 OK 95 100 95 100 2.2-5.3 9331/4617=85, 9332=76...(23) QE MET 59 + QG2 ILE 101 OK 63 69 95 96 1.7-5.2 9200/10181=32, 10407=24...(35) HB VAL 63 + QG2 ILE 56 OK 54 61 95 92 2.0-5.4 8356/3.2=39, ~9869=23...(21) HB ILE 56 + QG2 ILE 56 OK 45 45 100 100 2.1-2.1 2.1=100 QE MET 11 - QG2 ILE 101 poor 19 63 30 - 3.1-13.0 QE MET 59 - QG2 ILE 56 poor 12 61 20 - 3.7-8.1 HB2 GLN 111 - QG2 ILE 56 poor 11 54 20 - 4.2-6.6 QE MET 11 - QG2 ILE 56 far 0 55 0 - 5.4-12.3 HB2 GLN 111 - QG2 ILE 101 far 0 62 0 - 6.6-10.7 HB VAL 63 - QG2 ILE 101 far 0 69 0 - 7.0-11.9 HB2 GLN 111 - QG2 ILE 136 far 0 96 0 - 7.3-9.0 HB2 GLU 142 - QG2 ILE 136 far 0 76 0 - 7.5-9.4 QE MET 59 - QG2 ILE 136 far 0 100 0 - 8.1-11.6 HG3 PRO 52 - QG2 ILE 136 far 0 99 0 - 8.4-14.4 QE MET 113 - QG2 ILE 56 far 0 61 0 - 8.5-11.1 HB ILE 56 - QG2 ILE 101 far 0 52 0 - 9.2-13.3 HB3 LYS 34 - QG2 ILE 56 far 0 36 0 - 9.5-16.3 QE MET 113 - QG2 ILE 101 far 0 69 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 10662 from aliabs.peaks (0.67, 2.00, 15.64 ppm; 3.27 A): 2 out of 7 assignments used, quality = 0.72: QD1 ILE 83 + QE MET 113 OK 49 90 60 91 1.8-5.9 10004/9329=54...(17) QD2 LEU 79 + QE MET 113 OK 46 60 80 95 1.5-5.1 9317/3722=28...(24) QD1 LEU 126 - QE MET 113 poor 17 87 20 - 4.5-10.3 HB3 LEU 116 - QE MET 113 poor 6 99 25 26 3.0-7.9 4.5/10190=19, 3.1/9333=4...(4) QD2 LEU 66 - QE MET 113 far 0 78 0 - 6.0-9.2 QD2 LEU 64 - QE MET 113 far 0 96 0 - 6.2-9.2 QD1 ILE 56 - QE MET 113 far 0 89 0 - 8.1-11.3 Violated in 9 structures by 0.43 A. Peak 10663 from aliabs.peaks (4.33, 4.67, 52.83 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 12 + HA MET 11 OK 100 100 100 100 4.4-4.4 4.8=100 HA SER 100 - HA MET 11 far 3 65 5 - 5.0-24.9 HA ILE 56 - HA MET 11 far 0 93 0 - 8.2-21.5 HA THR 18 - HA MET 11 far 0 96 0 - 8.6-18.5 HA ARG 89 - HA MET 11 far 0 65 0 - 9.6-24.4 Violated in 0 structures by 0.00 A. Peak 10664 from aliabs.peaks (2.19, 2.00, 16.84 ppm; 3.04 A): 0 out of 8 assignments used, quality = 0.00: HB3 PRO 57 - QE MET 59 poor 18 60 30 - 3.4-7.6 HB3 PRO 57 - QE MET 11 far 0 99 0 - 5.5-14.4 HB2 GLN 25 - QE MET 59 far 0 58 0 - 6.0-15.3 HB2 GLN 25 - QE MET 11 far 0 98 0 - 7.4-16.8 HB2 MET 113 - QE MET 59 far 0 60 0 - 7.7-13.0 HG LEU 29 - QE MET 59 far 0 30 0 - 7.7-15.0 HB3 LYS 86 - QE MET 59 far 0 61 0 - 8.7-13.1 HG LEU 29 - QE MET 11 far 0 60 0 - 10.0-18.6 Violated in 20 structures by 1.87 A. Peak 10665 from aliabs.peaks (7.30, 1.95, 27.30 ppm; 5.51 A): 1 out of 7 assignments used, quality = 0.87: HZ2 TRP 17 + HG2 PRO 12 OK 87 97 90 100 2.3-7.7 9771/2.3=80...(13) QD TYR 115 - HG2 PRO 52 far 0 84 0 - 7.1-9.5 QE PHE 106 - HG13 ILE 83 far 0 27 0 - 7.2-11.7 QD TYR 115 - HG2 PRO 12 far 0 96 0 - 7.5-20.3 QE PHE 106 - HG2 PRO 12 far 0 96 0 - 7.6-23.6 H ASP 30 - HG2 PRO 12 far 0 99 0 - 7.7-26.0 QD TYR 115 - HG13 ILE 83 far 0 27 0 - 9.7-12.3 Violated in 8 structures by 0.36 A. Peak 10666 from aliabs.peaks (2.43, 1.95, 27.30 ppm; 4.31 A): 3 out of 11 assignments used, quality = 0.99: HG2 MET 11 + HG2 PRO 12 OK 97 97 100 100 3.8-5.4 8014/2.3=62, 3.9/8019=59...(30) HG3 GLN 47 + HG2 PRO 52 OK 52 91 60 95 3.3-7.0 ~10678=32, ~10475=30...(17) HG2 GLN 47 + HG2 PRO 52 OK 52 91 60 95 3.9-7.1 ~10678=32, ~10475=30...(17) QE MET 46 - HG2 PRO 52 poor 20 89 30 73 5.2-8.9 ~10715=30, 10694/3.8=23...(9) HG3 MET 59 - HG2 PRO 12 far 6 60 10 - 3.3-14.4 HG3 GLU 28 - HG2 PRO 12 far 4 71 5 - 4.8-25.4 HG2 MET 46 - HG2 PRO 52 far 0 48 0 - 6.1-9.0 HG3 GLN 25 - HG2 PRO 12 far 0 60 0 - 7.4-17.8 HB3 PRO 118 - HG13 ILE 83 far 0 25 0 - 8.7-15.4 HG3 GLN 133 - HG13 ILE 83 far 0 29 0 - 8.9-12.4 QE MET 46 - HG13 ILE 83 far 0 29 0 - 9.4-12.8 Violated in 1 structures by 0.00 A. Peak 10667 from aliabs.peaks (1.60, 2.72, 40.83 ppm; 6.20 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 61 + HB3 ASP 13 OK 99 99 100 100 2.4-7.2 ~8008=48, 9857/3.0=47...(19) HD3 LYS 61 + HB3 ASP 13 OK 98 98 100 100 2.7-6.7 8008/1.8=53, 9857/3.0=47...(18) HD2 LYS 24 - HB3 ASP 13 far 4 73 5 - 4.3-23.0 HB2 LEU 97 - HB3 ASP 13 far 0 100 0 - 7.9-15.6 HB3 LEU 64 - HB3 ASP 13 far 0 73 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 10669 from aliabs.peaks (7.77, 2.98, 30.44 ppm; 3.76 A): 0 out of 0 assignments used, quality = 0.00: Peak 10670 from aliabs.peaks (2.00, 2.98, 30.44 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: QE MET 11 - HB2 HIS 14 poor 20 100 20 - 2.2-9.2 HB VAL 63 - HB2 HIS 14 far 5 99 5 - 3.7-12.9 QE MET 59 - HB2 HIS 14 far 5 97 5 - 5.4-14.7 HB ILE 56 - HB2 HIS 14 far 5 97 5 - 5.3-16.5 Violated in 17 structures by 2.05 A. Peak 10671 from aliabs.peaks (1.46, 4.63, 54.27 ppm; 4.15 A): 3 out of 9 assignments used, quality = 0.94: HB3 LYS 123 + HA ARG 124 OK 83 99 100 84 4.1-4.8 7543/3.0=46, ~7542=36...(9) HG LEU 126 + HA ARG 124 OK 45 99 45 100 4.2-6.9 2.1/10342=69...(30) HG12 ILE 91 + HA LEU 87 OK 35 63 60 93 4.0-6.1 10771/2802=38...(11) HB2 LYS 76 - HA LEU 87 far 3 61 5 - 5.6-7.0 HG3 LYS 86 - HA ASN 139 far 0 48 0 - 6.2-14.5 HG3 LYS 86 - HA LEU 87 far 0 77 0 - 6.4-7.0 HB3 LYS 114 - HA ASN 139 far 0 49 0 - 7.9-16.8 QB ALA 134 - HA ASN 139 far 0 26 0 - 8.6-9.7 HB3 LEU 66 - HA ARG 124 far 0 97 0 - 8.7-13.3 Violated in 8 structures by 0.04 A. Peak 10672 from aliabs.peaks (0.64, 4.63, 54.27 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + HA ARG 124 OK 96 96 100 100 3.7-5.8 10342=93, 9495/3.0=82...(30) QD2 LEU 79 - HA ARG 124 far 0 100 0 - 7.1-10.6 Violated in 15 structures by 0.39 A. Peak 10673 from aliabs.peaks (0.80, 4.63, 54.27 ppm; 4.05 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 126 + HA ARG 124 OK 99 99 100 100 3.1-4.9 9993=71, 2.1/10342=66...(27) QG2 THR 74 + HA ARG 124 OK 70 100 75 94 3.5-8.0 4311/10342=28...(12) QG2 VAL 73 - HA LEU 87 far 0 43 0 - 6.0-8.6 QD1 LEU 95 - HA LEU 87 far 0 41 0 - 6.4-11.6 QD1 ILE 136 - HA ASN 139 far 0 29 0 - 7.1-8.5 QD2 LEU 72 - HA LEU 87 far 0 74 0 - 7.3-10.6 QG2 VAL 73 - HA ARG 124 far 0 63 0 - 7.6-11.8 QD1 LEU 79 - HA ARG 124 far 0 100 0 - 7.7-11.4 QD2 LEU 72 - HA ARG 124 far 0 97 0 - 8.0-12.2 HG LEU 42 - HA ARG 124 far 0 71 0 - 8.1-12.6 QG1 VAL 80 - HA ASN 139 far 0 48 0 - 8.2-11.5 QD2 LEU 95 - HA LEU 87 far 0 79 0 - 8.5-12.7 QD1 LEU 79 - HA LEU 87 far 0 79 0 - 8.5-11.1 QD1 LEU 79 - HA ASN 139 far 0 49 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 10674 from aliabs.peaks (0.65, 1.65, 26.40 ppm; 5.02 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 1.7-3.6 10676/1.8=97...(45) QD2 LEU 79 + HG2 ARG 124 OK 30 95 70 45 4.5-9.1 8735/3.0=26...(5) HB3 LEU 116 - HG2 ARG 124 far 8 76 10 - 4.5-10.4 QD1 ILE 56 - HG2 ARG 124 far 0 100 0 - 8.3-14.8 QD2 LEU 64 - HG2 ARG 124 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 10675 from aliabs.peaks (0.79, 1.65, 26.40 ppm; 3.84 A): 2 out of 9 assignments used, quality = 0.99: QD2 LEU 126 + HG2 ARG 124 OK 92 92 100 100 1.5-3.3 2.1/11071=65, ~10676=45...(43) QG2 THR 74 + HG2 ARG 124 OK 82 99 90 93 1.5-6.4 9481/4208=27...(16) QG2 VAL 73 - HG2 ARG 124 far 13 85 15 - 5.1-9.3 QD1 LEU 72 - HG2 ARG 124 far 0 78 0 - 5.9-9.9 QD2 LEU 72 - HG2 ARG 124 far 0 100 0 - 6.3-9.7 QD1 LEU 79 - HG2 ARG 124 far 0 99 0 - 6.5-9.3 QD2 LEU 95 - HG2 ARG 124 far 0 100 0 - 7.8-13.8 QG1 VAL 80 - HG2 ARG 124 far 0 92 0 - 8.7-12.9 QD1 ILE 136 - HG2 ARG 124 far 0 90 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 10676 from aliabs.peaks (0.65, 1.58, 26.40 ppm; 4.00 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 2.5-5.0 10257/1.8=81...(42) QD2 LEU 79 - HG3 ARG 124 far 5 97 5 - 5.4-10.3 QD2 LEU 79 - HG3 ARG 109 far 0 65 0 - 5.7-8.9 HB3 LEU 116 - HG3 ARG 124 far 0 68 0 - 5.9-11.7 QD2 LEU 64 - HG3 ARG 109 far 0 68 0 - 6.6-9.3 QD1 ILE 56 - HG3 ARG 124 far 0 100 0 - 8.4-14.8 QD1 LEU 126 - HG3 ARG 109 far 0 70 0 - 9.3-14.5 HB3 LEU 116 - HG3 ARG 109 far 0 40 0 - 9.7-15.4 QD2 LEU 64 - HG3 ARG 124 far 0 99 0 - 9.9-15.4 Violated in 10 structures by 0.29 A. Peak 10677 from aliabs.peaks (0.81, 1.58, 26.40 ppm; 3.81 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 126 + HG3 ARG 124 OK 100 100 100 100 1.7-3.9 2.1/10676=65, ~10257=47...(41) QG2 THR 74 + HG3 ARG 124 OK 70 99 75 94 2.1-7.2 11070/1.8=34...(18) QD1 LEU 79 - HG3 ARG 109 far 7 66 10 - 4.1-7.2 QD1 LEU 95 - HG3 ARG 109 far 2 48 5 - 5.1-12.5 HG LEU 42 - HG3 ARG 124 far 0 87 0 - 6.6-14.1 QD1 LEU 79 - HG3 ARG 124 far 0 98 0 - 6.7-10.7 QG1 VAL 80 - HG3 ARG 109 far 0 70 0 - 6.8-9.7 QD2 LEU 72 - HG3 ARG 124 far 0 89 0 - 7.4-10.2 QD2 LEU 95 - HG3 ARG 109 far 0 64 0 - 7.7-14.5 QG1 VAL 80 - HG3 ARG 124 far 0 100 0 - 8.5-13.8 QD2 LEU 95 - HG3 ARG 124 far 0 97 0 - 8.7-13.9 QD2 LEU 72 - HG3 ARG 109 far 0 56 0 - 9.3-14.7 QG2 THR 74 - HG3 ARG 109 far 0 67 0 - 10.0-13.9 QD1 LEU 95 - HG3 ARG 124 far 0 78 0 - 10.0-15.1 Violated in 1 structures by 0.00 A. Peak 10678 from aliabs.peaks (1.49, 3.32, 40.91 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: HG2 LYS 34 - HD2 ARG 124 poor 18 92 20 - 4.8-25.0 HB2 LYS 123 - HD2 ARG 124 far 8 78 10 - 5.2-7.8 HB3 LEU 66 - HD2 ARG 124 far 0 68 0 - 6.7-13.3 HB3 LEU 29 - HD2 ARG 124 far 0 98 0 - 9.4-18.4 HB2 LYS 76 - HD2 ARG 124 far 0 89 0 - 9.6-15.3 Violated in 20 structures by 1.74 A. Peak 10679 from aliabs.peaks (1.48, 3.22, 40.91 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.64: HG LEU 126 + HD3 ARG 124 OK 64 81 80 100 3.2-6.8 2.1/9480=77, ~10254=61...(33) HG2 LYS 34 - HD3 ARG 124 far 7 73 10 - 5.2-26.2 HB3 LEU 66 - HD3 ARG 124 far 0 89 0 - 7.1-14.0 HB3 LEU 29 - HD3 ARG 124 far 0 100 0 - 9.9-17.6 Violated in 12 structures by 0.82 A. Peak 10680 from aliabs.peaks (4.25, 1.57, 41.41 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.60: HA3 GLY 78 + HB2 LEU 126 OK 60 60 100 100 1.7-5.0 ~10256=66, ~9839=62...(16) HA3 GLY 78 - HB3 LEU 79 poor 9 23 100 42 4.5-6.3 ~8705=12, 11076/4277=11...(7) HA ALA 135 - HB3 LEU 79 far 0 43 0 - 8.7-11.7 HA LEU 95 - HB3 LEU 79 far 0 29 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 10681 from aliabs.peaks (3.21, 0.81, 22.01 ppm; 3.88 A): 3 out of 19 assignments used, quality = 1.00: HD3 ARG 124 + QD2 LEU 126 OK 98 98 100 100 1.8-4.3 9480/2.1=55...(30) HD3 ARG 124 + QG2 THR 74 OK 67 83 85 94 1.7-7.0 9479=38, 1.8/9477=28...(14) HA VAL 73 + QG2 THR 74 OK 46 79 60 97 4.5-6.1 3.6/2196=30, ~8572=24...(24) HA VAL 73 - QD2 LEU 72 poor 14 58 25 - 4.9-5.8 HD3 ARG 124 - QD2 LEU 72 far 0 62 0 - 5.4-10.8 HA VAL 73 - QD2 LEU 126 far 0 95 0 - 6.3-8.9 HB3 TYR 117 - QD2 LEU 126 far 0 100 0 - 7.8-13.0 HB3 TYR 117 - QG1 VAL 80 far 0 96 0 - 7.8-10.8 HD2 ARG 144 - QG1 VAL 80 far 0 54 0 - 8.1-19.9 HB3 TYR 117 - QG2 THR 74 far 0 87 0 - 8.1-12.5 HD3 ARG 89 - QD2 LEU 72 far 0 46 0 - 8.1-13.0 HA VAL 73 - QG1 VAL 80 far 0 88 0 - 8.4-9.5 HD2 ARG 140 - QG1 VAL 80 far 0 96 0 - 9.0-12.0 HD3 ARG 144 - QG1 VAL 80 far 0 67 0 - 9.3-20.2 HD3 ARG 140 - QG1 VAL 80 far 0 96 0 - 9.4-12.0 HD3 ARG 141 - QG1 VAL 80 far 0 94 0 - 9.6-15.1 HA LEU 39 - QD2 LEU 72 far 0 57 0 - 9.6-14.6 HA LEU 39 - QG2 THR 74 far 0 77 0 - 9.7-16.3 HD2 ARG 141 - QG1 VAL 80 far 0 91 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 10682 from aliabs.peaks (3.32, 0.81, 22.01 ppm; 3.80 A): 2 out of 10 assignments used, quality = 1.00: HD2 ARG 124 + QD2 LEU 126 OK 100 100 100 100 2.4-4.2 10254/2.1=60, 9477=45...(31) HD2 ARG 124 + QG2 THR 74 OK 57 88 70 93 2.4-7.4 9477=34, 1.8/9479=30...(12) HD2 ARG 124 - QD2 LEU 72 far 0 66 0 - 5.5-11.3 HD3 ARG 109 - QG1 VAL 80 far 0 93 0 - 6.0-8.0 HB2 TRP 88 - QD2 LEU 72 far 0 66 0 - 6.7-10.4 HB3 PHE 38 - QG2 THR 74 far 0 49 0 - 7.5-13.8 HB3 PHE 38 - QD2 LEU 126 far 0 63 0 - 8.2-16.0 HB3 PHE 38 - QD2 LEU 72 far 0 34 0 - 8.8-13.1 HD3 ARG 109 - QG2 THR 74 far 0 83 0 - 9.4-13.5 HD3 ARG 109 - QD2 LEU 126 far 0 98 0 - 10.0-14.8 Violated in 2 structures by 0.01 A. Peak 10683 from aliabs.peaks (1.99, 1.46, 27.00 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 2.6-5.2 9495/2.1=88, ~9482=46...(47) HB3 GLU 75 - HG LEU 126 far 5 97 5 - 4.9-11.2 QE MET 113 - HG LEU 126 far 0 90 0 - 6.2-12.4 HG3 GLU 122 - HG LEU 126 far 0 71 0 - 7.4-10.7 Violated in 2 structures by 0.04 A. Peak 10684 from aliabs.peaks (2.68, 1.01, 27.97 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.94: HB3 TYR 115 + QD1 LEU 116 OK 94 95 100 100 3.0-4.6 9858/9393=63...(32) HB2 PHE 43 - QD1 LEU 116 far 0 98 0 - 6.3-9.9 HB2 ASP 32 - QD1 LEU 116 far 0 90 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 10685 from aliabs.peaks (6.34, 1.01, 27.97 ppm; 5.74 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 119 + QD1 LEU 116 OK 98 98 100 100 3.1-5.7 11087/2.1=99, ~11093=69...(15) Violated in 0 structures by 0.00 A. Peak 10686 from aliabs.peaks (6.35, 1.03, 24.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 119 + QD2 LEU 116 OK 92 93 100 99 2.3-4.9 2.7/11093=56...(16) Violated in 6 structures by 0.12 A. Peak 10687 from aliabs.peaks (6.70, 1.03, 24.44 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.73: HZ PHE 43 + QD2 LEU 116 OK 73 95 100 77 3.8-7.1 2.2/4743=28...(9) QE TYR 27 - QD2 LEU 116 poor 9 89 25 41 6.6-11.8 4809/9376=20...(8) Violated in 5 structures by 0.13 A. Peak 10689 from aliabs.peaks (1.58, 1.01, 27.97 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 66 + QD1 LEU 116 OK 100 100 100 100 1.7-4.7 1.8/10690=97...(39) HB2 LEU 79 + QD1 LEU 116 OK 35 96 60 61 5.0-7.5 3.1/10227=26...(7) HG LEU 108 - QD1 LEU 116 far 4 73 5 - 6.2-9.4 HG3 ARG 124 - QD1 LEU 116 lone 0 100 25 1 4.5-10.2 HG2 ARG 109 - QD1 LEU 116 far 0 81 0 - 7.5-11.3 HB2 LEU 126 - QD1 LEU 116 far 0 92 0 - 7.7-11.8 HG3 ARG 109 - QD1 LEU 116 far 0 100 0 - 8.3-12.0 HB2 LEU 97 - QD1 LEU 116 far 0 78 0 - 8.5-12.4 HG3 LYS 36 - QD1 LEU 116 far 0 100 0 - 8.7-13.3 HG3 ARG 55 - QD1 LEU 116 far 0 68 0 - 9.6-13.0 HG2 ARG 145 - QD1 LEU 116 far 0 89 0 - 9.8-24.0 Violated in 0 structures by 0.00 A. Peak 10690 from aliabs.peaks (1.45, 1.01, 27.97 ppm; 3.98 A): 1 out of 7 assignments used, quality = 0.92: HB3 LEU 66 + QD1 LEU 116 OK 92 92 100 100 1.5-4.9 3.1/9393=70, 3.0/9372=57...(42) HB3 LYS 123 - QD1 LEU 116 far 5 100 5 - 5.2-9.0 HG2 LYS 24 - QD1 LEU 116 far 5 99 5 - 5.5-14.2 HD2 LYS 114 - QD1 LEU 116 far 3 63 5 - 5.4-9.2 HB3 LYS 114 - QD1 LEU 116 far 0 100 0 - 6.1-8.2 HG LEU 126 - QD1 LEU 116 far 0 97 0 - 6.3-10.2 HG12 ILE 91 - QD1 LEU 116 far 0 95 0 - 8.0-11.2 Violated in 4 structures by 0.12 A. Peak 10691 from aliabs.peaks (1.74, 1.01, 27.97 ppm; 4.75 A): 1 out of 9 assignments used, quality = 0.87: HG LEU 66 + QD1 LEU 116 OK 87 87 100 100 1.5-5.3 2.1/9393=98...(35) HB3 ARG 35 - QD1 LEU 116 far 7 71 10 - 5.7-11.6 HG LEU 95 - QD1 LEU 116 poor 6 90 25 25 5.0-9.6 2.1/10227=14...(4) HB3 ARG 109 - QD1 LEU 116 far 0 81 0 - 8.1-10.8 HB ILE 83 - QD1 LEU 116 far 0 63 0 - 8.5-12.2 HB2 ARG 49 - QD1 LEU 116 far 0 100 0 - 9.5-12.3 HD2 LYS 36 - QD1 LEU 116 far 0 97 0 - 9.6-13.6 HB2 GLU 81 - QD1 LEU 116 far 0 100 0 - 9.8-13.1 HB3 GLU 81 - QD1 LEU 116 far 0 90 0 - 9.9-14.3 Violated in 3 structures by 0.05 A. Peak 10692 from aliabs.peaks (3.21, 1.03, 24.44 ppm; 4.89 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 39 + QD2 LEU 116 OK 93 96 100 98 1.9-4.9 9376=50, 6304/10733=43...(19) HG3 MET 46 + QD2 LEU 116 OK 74 100 75 99 2.2-7.5 10620/9391=58...(29) HB3 TYR 117 + QD2 LEU 116 OK 29 100 30 95 5.6-7.6 9407/9402=47...(16) HD3 ARG 124 - QD2 LEU 116 far 5 97 5 - 6.3-10.6 HD3 ARG 55 - QD2 LEU 116 far 0 92 0 - 7.8-14.4 HD2 ARG 55 - QD2 LEU 116 far 0 97 0 - 8.9-13.7 HA VAL 73 - QD2 LEU 116 far 0 97 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 10694 from aliabs.peaks (3.23, 1.01, 27.97 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.70: HB2 TYR 112 + QD1 LEU 116 OK 60 63 95 100 1.9-6.1 2.7/9398=76...(30) HA LEU 39 + QD1 LEU 116 OK 25 68 45 81 2.5-7.1 9376/2.1=28, 9373=20...(17) HD3 ARG 124 - QD1 LEU 116 far 10 100 10 - 5.1-10.1 HB3 TYR 117 - QD1 LEU 116 far 5 97 5 - 5.7-7.5 HG3 MET 46 - QD1 LEU 116 far 5 97 5 - 4.9-9.1 HA VAL 73 - QD1 LEU 116 far 0 71 0 - 7.1-9.5 HD3 ARG 55 - QD1 LEU 116 far 0 60 0 - 8.8-13.8 HD2 ARG 55 - QD1 LEU 116 far 0 73 0 - 9.6-13.4 HD2 ARG 140 - QD1 LEU 116 far 0 98 0 - 9.9-13.2 Violated in 3 structures by 0.05 A. Peak 10695 from aliabs.peaks (3.42, 1.01, 27.97 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.99: HB3 TYR 112 + QD1 LEU 116 OK 99 99 100 100 2.4-5.2 2.7/9398=100...(30) HA THR 74 - QD1 LEU 116 far 0 99 0 - 7.8-10.3 HD2 PRO 98 - QD1 LEU 116 far 0 99 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 10696 from aliabs.peaks (3.92, 1.03, 24.44 ppm; 6.25 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 112 + QD2 LEU 116 OK 99 99 100 100 3.0-5.7 10289/2.1=100...(28) HA MET 46 + QD2 LEU 116 OK 94 97 100 96 4.2-7.7 4.1/10232=38...(16) HA LEU 29 - QD2 LEU 116 far 0 68 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 10697 from aliabs.peaks (2.25, 1.03, 24.44 ppm; 6.64 A): 1 out of 5 assignments used, quality = 0.31: HG2 GLU 120 + QD2 LEU 116 OK 31 57 80 67 5.6-10.1 4.9/9437=45, ~9374=19...(6) HG2 MET 113 - QD2 LEU 116 poor 17 100 70 24 6.9-9.0 ~9333=9, ~11045=8...(4) HG2 GLU 37 - QD2 LEU 116 far 9 89 10 - 7.8-11.9 HB3 MET 113 - QD2 LEU 116 lone 3 87 75 4 7.1-8.5 3697/10292=2 HB2 GLU 28 - QD2 LEU 116 far 0 65 0 - 9.4-13.9 Violated in 15 structures by 0.80 A. Peak 10698 from aliabs.peaks (0.25, 1.03, 24.44 ppm; 5.95 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 71 + QD2 LEU 116 OK 95 100 95 100 4.8-7.7 8522/9403=80...(14) Violated in 7 structures by 0.30 A. Peak 10699 from aliabs.peaks (0.26, 1.01, 27.97 ppm; 6.15 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 71 + QD1 LEU 116 OK 99 99 100 100 4.8-6.4 11092/2.1=98...(19) Violated in 2 structures by 0.02 A. Peak 10700 from aliabs.peaks (2.40, 1.40, 26.69 ppm; 5.87 A): 6 out of 12 assignments used, quality = 1.00: HG2 MET 46 + HG2 ARG 49 OK 85 96 95 93 5.0-7.8 4.1/8195=78, ~10693=33...(6) HG2 MET 46 + HG LEU 116 OK 80 100 80 99 4.6-9.3 10708/11029=49...(26) QE MET 46 + HG LEU 116 OK 75 76 100 98 3.2-5.8 10232/2.1=45...(20) QE MET 46 + HG2 ARG 49 OK 63 69 100 91 3.0-6.9 5.2/8195=65...(12) HB3 PRO 118 + HG2 ARG 49 OK 42 83 50 100 5.2-10.0 ~11511=70, ~10983=65...(32) HG3 GLN 47 + HG2 ARG 49 OK 24 62 100 39 5.6-7.3 8190/6476=23...(5) HG2 GLN 47 - HG2 ARG 49 poor 18 62 90 33 5.7-7.7 8190/6476=18...(5) HG3 GLN 25 - HG LEU 116 far 5 100 5 - 7.3-16.4 HG2 GLN 133 - HG2 ARG 49 far 4 71 5 - 6.7-13.4 HG3 GLN 133 - HG2 ARG 49 far 0 74 0 - 7.5-14.5 HG2 GLN 25 - HG LEU 116 far 0 65 0 - 8.3-15.9 HB3 PRO 118 - HG LEU 116 far 0 90 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 10701 from aliabs.peaks (2.69, 1.40, 26.69 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 100 100 100 100 2.3-3.5 4.7/7444=93...(28) HB2 PHE 43 + HG LEU 116 OK 24 100 30 79 7.4-10.4 ~10828=37, ~4816=22...(10) HB3 TYR 115 - HG2 ARG 49 far 5 96 5 - 6.0-12.0 HB3 CYS 121 - HG LEU 116 far 0 85 0 - 8.8-14.2 HB3 CYS 121 - HG2 ARG 49 far 0 78 0 - 9.6-15.0 HB2 PHE 43 - HG2 ARG 49 far 0 95 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 10702 from aliabs.peaks (2.98, 1.40, 26.69 ppm; 6.61 A): 3 out of 7 assignments used, quality = 0.91: HB2 TYR 115 + HG LEU 116 OK 76 76 100 100 2.9-5.3 4.7/7444=91, ~10684=90...(30) HE2 LYS 48 + HG2 ARG 49 OK 41 69 95 63 4.9-8.3 ~10751=30, 4.9/665=16...(8) HE3 LYS 48 + HG2 ARG 49 OK 36 59 100 62 5.3-8.0 ~10751=30, 4.9/665=16...(7) HB3 PHE 67 - HG LEU 116 far 12 78 15 - 7.6-10.5 HB3 TYR 27 - HG LEU 116 far 5 100 5 - 7.1-17.0 HB2 TYR 115 - HG2 ARG 49 far 3 69 5 - 5.6-11.6 HA VAL 71 - HG LEU 116 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 10703 from aliabs.peaks (0.34, 3.10, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 123 + HA TYR 119 OK 100 100 100 100 4.2-7.4 11607/3.7=76...(20) QD2 LEU 42 + HA TYR 119 OK 96 96 100 100 3.8-6.5 2.1/9421=100, ~9420=89...(28) Violated in 0 structures by 0.00 A. Peak 10704 from aliabs.peaks (0.41, 3.10, 61.73 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.88: HG3 LYS 123 + HA TYR 119 OK 76 76 100 100 2.9-7.2 1.8/11097=85...(18) QD2 LEU 132 + HA TYR 119 OK 48 99 100 48 4.8-7.8 10409/2.8=36...(4) Violated in 0 structures by 0.00 A. Peak 10705 from aliabs.peaks (2.10, 3.10, 61.73 ppm; 5.57 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLU 122 + HA TYR 119 OK 99 99 100 100 1.6-5.2 3.0/4064=86, 3.0/4072=78...(18) HG2 PRO 118 + HA TYR 119 OK 98 99 100 99 4.1-6.2 ~7466=64, ~7467=58...(13) HD2 ARG 49 + HA TYR 119 OK 49 87 60 94 4.3-8.7 10665/9429=46...(12) HB2 PRO 129 - HA TYR 119 poor 16 95 50 33 3.6-8.6 7465/2.8=16, 3951/3989=9...(5) Violated in 0 structures by 0.00 A. Peak 10709 from aliabs.peaks (3.98, 2.94, 38.09 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.84: HA GLU 122 + HB2 TYR 119 OK 68 68 100 100 6.4-8.0 ~7505=75, ~3987=74...(15) HA LEU 69 + HB3 PHE 67 OK 35 48 90 80 7.3-8.7 ~8448=40, ~6682=36...(6) HA MET 113 + HB2 TYR 119 OK 25 96 80 33 6.0-9.5 9309/10841=25, 4.9/10725=8 HA3 GLY 94 - HB3 PHE 67 poor 13 37 35 - 6.3-13.9 HA LYS 114 - HB2 TYR 119 lone 1 93 25 2 8.0-12.0 HA LYS 48 - HB2 TYR 119 far 0 78 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 10711 from aliabs.peaks (0.68, 2.94, 38.09 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB3 LEU 116 + HB2 TYR 119 OK 99 99 100 100 3.3-7.0 ~11093=85, ~11087=79...(12) QD2 LEU 66 + HB2 TYR 119 OK 66 98 90 75 5.3-10.3 11158/4.5=31, 11103=29...(7) QD2 LEU 39 + HB2 TYR 119 OK 56 87 75 86 6.0-9.3 11439/11106=54...(7) QD2 LEU 39 + HB3 PHE 67 OK 54 55 100 99 1.9-6.8 10941/2.6=51...(21) QD2 LEU 66 + HB3 PHE 67 OK 54 66 100 81 5.3-6.9 6652/3.7=49...(8) QD2 LEU 64 - HB3 PHE 67 lone 1 43 50 5 7.6-9.2 11015/10224=3 HB3 LEU 116 - HB3 PHE 67 far 0 69 0 - 8.3-11.3 QD1 ILE 83 - HB2 TYR 119 far 0 100 0 - 8.4-13.0 QD2 LEU 64 - HB2 TYR 119 far 0 71 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 10713 from aliabs.peaks (6.33, 2.94, 38.09 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.3-2.8 2.7=100 QD TYR 119 - HB3 PHE 67 far 4 70 5 - 6.9-12.0 Violated in 0 structures by 0.00 A. Peak 10714 from aliabs.peaks (6.26, 2.94, 38.09 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.97: QE TYR 119 + HB2 TYR 119 OK 92 92 100 100 4.4-4.5 4.5=100 HZ PHE 38 + HB2 TYR 119 OK 52 78 70 96 2.4-10.8 10716/1.8=34...(13) HZ PHE 38 + HB3 PHE 67 OK 31 48 65 98 4.6-11.1 ~8396=86, ~8396=82...(7) QE TYR 119 - HB3 PHE 67 poor 15 59 25 - 6.4-13.0 Violated in 0 structures by 0.00 A. Peak 10716 from aliabs.peaks (6.25, 2.78, 38.09 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 119 + HB3 TYR 119 OK 96 96 100 100 4.4-4.5 4.5=100 HZ PHE 38 + HB3 TYR 119 OK 65 85 80 95 1.8-10.7 9400/11093=46...(12) Violated in 0 structures by 0.00 A. Peak 10717 from aliabs.peaks (6.34, 2.78, 38.09 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + HB3 TYR 119 OK 99 99 100 100 2.3-2.8 2.7=100 Violated in 0 structures by 0.00 A. Peak 10718 from aliabs.peaks (9.05, 3.10, 61.73 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H GLU 120 + HA TYR 119 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10719 from aliabs.peaks (0.54, 2.94, 38.09 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 42 + HB2 TYR 119 OK 98 98 100 100 1.6-4.4 11105/1.8=98...(26) QD1 LEU 42 - HB3 PHE 67 poor 11 66 35 46 7.0-11.0 9391/10290=25...(6) QD1 ILE 58 - HB3 PHE 67 far 0 70 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 10720 from aliabs.peaks (7.14, 1.40, 26.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 117 + HG LEU 116 OK 92 100 100 92 5.7-7.9 7459/3885=46...(10) QD TYR 117 + HG2 ARG 49 OK 55 95 100 58 3.4-8.3 4751/3.0=15, 4.6/4495=13...(12) Violated in 1 structures by 0.01 A. Peak 10721 from aliabs.peaks (6.39, 0.67, 44.12 ppm; 6.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 10722 from aliabs.peaks (6.30, 1.05, 44.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 38 + HB2 LEU 116 OK 95 100 95 100 1.6-8.6 ~4740=82, 4766/3.1=53...(16) Violated in 5 structures by 0.15 A. Peak 10723 from aliabs.peaks (0.60, 4.53, 60.60 ppm; 6.27 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 66 + HA TYR 115 OK 100 100 100 100 3.9-7.0 9858/2.9=97, 9368/3.0=79...(18) QD1 LEU 132 - HA TYR 115 far 0 100 0 - 8.4-10.6 Violated in 2 structures by 0.04 A. Peak 10724 from aliabs.peaks (0.68, 4.53, 60.60 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 66 + HA TYR 115 OK 99 99 100 100 3.1-8.3 2.1/10723=91, ~9368=87...(27) HB3 LEU 116 + HA TYR 115 OK 98 98 100 100 5.7-6.4 ~10684=70, 4.5/9390=67...(26) QD2 LEU 39 + HA TYR 115 OK 75 92 90 91 5.5-10.0 10950/10279=39...(12) QD2 LEU 64 + HA TYR 115 OK 44 63 85 82 6.6-9.1 10282/10208=52...(5) QD1 ILE 83 - HA TYR 115 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10725 from aliabs.peaks (2.96, 3.93, 62.06 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.98: HB2 TYR 115 + HA TYR 112 OK 97 97 100 100 4.2-7.1 7429/7415=93...(13) HB2 TYR 119 + HA TYR 112 OK 27 73 40 92 7.1-11.4 10841/3.7=83...(7) HB3 TYR 27 - HA TYR 112 far 0 99 0 - 8.7-16.2 HA VAL 71 - HA TYR 112 far 0 85 0 - 8.8-11.9 HB3 PHE 67 - HA TYR 112 far 0 98 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 10727 from aliabs.peaks (2.96, 3.25, 38.88 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.66: HB2 TYR 115 + HB2 TYR 112 OK 66 99 70 95 6.8-9.7 10725/2.9=59...(6) HA VAL 71 - HB2 TYR 112 poor 15 76 20 - 7.6-11.2 HB2 TYR 119 - HB2 TYR 112 far 12 83 15 - 8.1-13.2 HB3 PHE 67 - HB2 TYR 112 far 0 100 0 - 8.5-12.9 HB2 PHE 106 - HB2 TYR 112 far 0 100 0 - 9.6-12.8 Violated in 19 structures by 1.17 A. Peak 10728 from aliabs.peaks (1.90, 1.39, 29.64 ppm; 6.80 A): 3 out of 16 assignments used, quality = 0.69: HB2 LYS 86 + HB2 ARG 109 OK 46 71 85 76 5.7-9.0 3.0/3529=25, ~3539=16...(13) HB2 LYS 36 + HB2 ARG 35 OK 27 27 100 100 3.9-7.1 6203/4.3=78, 3.0/660=35...(24) HB2 LYS 86 + HB VAL 82 OK 21 39 55 98 6.7-8.9 ~10053=76, ~8825=52...(12) HB3 LEU 69 - HB VAL 82 poor 19 63 30 - 7.4-10.1 HB2 ARG 144 - HB2 ARG 109 poor 14 71 20 - 6.3-20.4 QE MET 68 - HB2 ARG 35 poor 11 31 35 - 5.2-10.8 HB3 GLN 111 - HB2 ARG 109 far 10 100 10 - 8.1-9.7 HB3 ARG 140 - HB2 ARG 109 far 10 100 10 - 7.0-13.1 HB3 LYS 24 - HB2 ARG 35 poor 8 42 20 - 4.8-13.3 HB3 LEU 69 - HB2 ARG 109 far 5 99 5 - 7.0-12.4 HB3 LEU 69 - HB2 ARG 35 far 4 40 10 - 8.0-14.9 HG3 PRO 12 - HB2 ARG 35 far 0 23 0 - 8.5-28.6 HB3 ARG 89 - HB2 ARG 109 far 0 100 0 - 8.6-13.8 QE MET 68 - HB VAL 82 far 0 51 0 - 8.9-10.9 HB3 ARG 89 - HB VAL 82 far 0 66 0 - 9.3-11.6 HB ILE 101 - HB2 ARG 109 far 0 99 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 10730 from aliabs.peaks (1.25, 1.72, 29.64 ppm; 6.80 A): 0 out of 10 assignments used, quality = 0.00: HB3 LEU 87 - HB3 GLU 81 poor 19 55 35 - 5.6-10.3 HB3 LEU 87 - HB2 GLU 81 poor 15 33 45 - 7.4-9.7 HB2 LEU 132 - HB2 GLU 81 poor 10 32 30 - 7.6-10.5 QG2 THR 102 - HB3 ARG 109 far 8 85 10 - 7.4-12.0 HB2 LEU 132 - HB2 ARG 49 poor 6 32 20 - 6.9-12.5 HB2 LEU 132 - HB3 ARG 109 far 5 92 5 - 7.8-12.2 HB2 LEU 132 - HB3 GLU 81 far 3 54 5 - 7.7-11.8 HB3 LEU 97 - HB3 ARG 109 far 0 93 0 - 8.7-15.2 HB3 LEU 87 - HB3 ARG 109 far 0 93 0 - 9.6-13.3 HG12 ILE 101 - HB3 ARG 109 far 0 87 0 - 9.6-13.8 Violated in 3 structures by 0.02 A. Peak 10731 from aliabs.peaks (6.84, 1.58, 26.88 ppm; 6.73 A): 3 out of 7 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 99 99 100 100 2.5-5.3 9267/3.9=94...(19) HZ2 TRP 88 + HG2 ARG 109 OK 70 70 100 100 1.9-5.9 9267/3.9=94...(18) QD PHE 67 + HG3 ARG 124 OK 45 67 75 89 4.3-10.0 4691/3.0=88, 5594/8818=2 HZ2 TRP 88 - HG2 ARG 145 far 12 79 15 - 5.9-22.6 HZ2 TRP 88 - HG3 ARG 145 far 12 79 15 - 6.6-21.7 HZ PHE 23 - HG2 ARG 55 poor 4 22 20 - 4.4-25.2 H LYS 76 - HG3 ARG 124 far 2 39 5 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 10732 from aliabs.peaks (7.12, 1.58, 26.88 ppm; 6.06 A): 4 out of 13 assignments used, quality = 0.99: QD PHE 106 + HG3 ARG 109 OK 89 98 100 90 3.1-7.2 3.7/11591=36, ~3546=21...(22) QD PHE 106 + HG2 ARG 109 OK 58 69 100 83 2.9-7.1 3.7/11591=26, ~3546=21...(20) QD PHE 106 + HG2 ARG 145 OK 45 78 60 96 2.7-18.9 10385/2.9=82...(25) QD PHE 106 + HG3 ARG 145 OK 45 78 60 96 2.3-19.0 10385/2.9=82...(25) H MET 68 - HG3 ARG 124 far 8 53 15 - 7.1-12.1 HZ PHE 106 - HG2 ARG 109 far 7 66 10 - 7.1-10.7 HZ PHE 106 - HG3 ARG 109 far 5 96 5 - 7.4-11.5 HZ PHE 106 - HG2 ARG 145 lone 4 74 40 14 4.4-23.3 7.1/9234=6, 10385/2.9=5 HZ PHE 106 - HG3 ARG 145 lone 3 74 30 14 4.2-23.6 7.1/9234=5, 10385/2.9=5 QD TYR 117 - HG3 ARG 109 far 0 81 0 - 7.9-12.4 QD TYR 117 - HG2 ARG 109 far 0 52 0 - 8.0-12.7 QD TYR 117 - HG3 ARG 124 far 0 49 0 - 8.4-13.0 QE PHE 45 - HG3 ARG 124 far 0 69 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 10733 from aliabs.peaks (7.32, 1.58, 26.88 ppm; 6.80 A): 0 out of 11 assignments used, quality = 0.00: QD TYR 115 - HG2 ARG 55 poor 19 39 50 - 6.9-11.1 H PHE 67 - HG3 ARG 124 poor 13 66 20 - 6.0-13.1 QD TYR 115 - HG2 ARG 145 far 8 80 10 - 5.4-21.3 QD TYR 115 - HG3 ARG 145 far 8 80 10 - 6.9-20.7 QD TYR 115 - HG3 ARG 109 far 5 99 5 - 7.2-11.6 QD TYR 115 - HG2 ARG 109 far 4 71 5 - 8.1-11.7 H GLU 81 - HG2 ARG 109 far 3 62 5 - 8.2-12.0 H GLU 81 - HG3 ARG 109 far 0 92 0 - 8.4-11.6 H GLU 81 - HG3 ARG 124 far 0 59 0 - 8.7-13.5 QD PHE 43 - HG2 ARG 145 far 0 40 0 - 8.8-27.6 QD PHE 43 - HG3 ARG 145 far 0 40 0 - 9.9-27.0 Violated in 8 structures by 0.13 A. Peak 10734 from aliabs.peaks (6.85, 1.72, 29.64 ppm; 5.95 A): 1 out of 3 assignments used, quality = 0.93: HZ2 TRP 88 + HB3 ARG 109 OK 93 93 100 100 2.6-5.5 9267/3.0=94...(22) HZ2 TRP 88 - HB3 GLU 81 far 0 55 0 - 7.7-10.3 HZ2 TRP 88 - HB2 GLU 81 far 0 33 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 10735 from aliabs.peaks (6.84, 1.39, 29.64 ppm; 6.41 A): 4 out of 5 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 99 99 100 100 1.9-4.8 9267/3.0=97...(32) HZ2 TRP 88 + HB VAL 82 OK 63 63 100 100 3.3-5.1 8828/2.1=100, ~8925=81...(26) QD PHE 67 + HB2 ARG 35 OK 39 40 100 98 1.8-7.9 9778/3.0=85, ~9776=42...(13) H LYS 76 + HB VAL 82 OK 36 36 100 100 5.8-7.8 ~8821=83, ~8653=78...(16) HZ PHE 23 - HB2 ARG 35 far 1 23 5 - 7.8-17.6 Violated in 0 structures by 0.00 A. Peak 10736 from aliabs.peaks (6.55, 3.11, 43.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.53: HZ3 TRP 88 + HD2 ARG 109 OK 34 63 55 98 6.5-9.9 4.3/11125=83, ~10739=77...(9) QE TYR 117 + HD2 ARG 109 OK 29 99 35 84 5.8-13.3 10189/9338=70...(3) HZ3 TRP 88 - HD3 ARG 145 far 0 60 0 - 9.5-27.4 QE TYR 117 - HD3 ARG 145 far 0 97 0 - 9.6-20.7 QE TYR 117 - HD2 ARG 145 far 0 98 0 - 9.9-20.7 Violated in 17 structures by 0.73 A. Peak 10737 from aliabs.peaks (6.84, 3.11, 43.50 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: HZ2 TRP 88 + HD2 ARG 109 OK 100 100 100 100 2.4-5.9 10741/1.8=71...(23) HZ2 TRP 88 - HD3 ARG 145 far 5 98 5 - 5.6-23.7 HZ2 TRP 88 - HD2 ARG 145 far 0 99 0 - 6.9-23.0 Violated in 3 structures by 0.04 A. Peak 10738 from aliabs.peaks (7.37, 3.11, 43.50 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.64: H LYS 114 + HD2 ARG 109 OK 64 97 70 94 4.8-9.5 3729/9338=71, ~10611=62...(6) H LYS 114 - HD2 ARG 145 far 10 96 10 - 7.6-22.2 H LYS 114 - HD3 ARG 145 far 9 95 10 - 6.2-21.7 QD PHE 43 - HD3 ARG 145 far 0 57 0 - 8.8-28.2 QD PHE 43 - HD2 ARG 145 far 0 58 0 - 9.5-28.6 Violated in 13 structures by 0.81 A. Peak 10739 from aliabs.peaks (6.42, 3.33, 43.50 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.87: HH2 TRP 88 + HD3 ARG 109 OK 87 96 90 100 5.0-7.8 2.5/10741=80, ~11125=68...(17) Violated in 12 structures by 0.48 A. Peak 10740 from aliabs.peaks (6.49, 3.30, 43.65 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10741 from aliabs.peaks (6.85, 3.33, 43.50 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.96: HZ2 TRP 88 + HD3 ARG 109 OK 96 96 100 100 2.9-5.4 11125/1.8=88...(23) Violated in 0 structures by 0.00 A. Peak 10742 from aliabs.peaks (3.82, 3.11, 43.50 ppm; 5.66 A): 2 out of 13 assignments used, quality = 1.00: HA THR 110 + HD2 ARG 109 OK 99 100 100 100 2.2-6.4 4.9/3568=65...(19) HA GLN 133 + HD2 ARG 109 OK 29 78 40 92 6.0-9.1 9617/10335=42...(9) HA THR 110 - HD2 ARG 145 lone 5 99 30 16 4.1-18.8 4.9/3523=3, 9279/3.0=2...(5) HA THR 110 - HD3 ARG 145 lone 3 99 25 13 4.5-19.3 9279/3.0=2, 9279/3.0=2...(4) HA ALA 104 - HD3 ARG 145 far 0 65 0 - 7.2-25.4 HA ALA 104 - HD2 ARG 145 far 0 66 0 - 7.4-24.5 HA3 GLY 50 - HD2 ARG 145 far 0 99 0 - 7.6-29.9 HA GLN 133 - HD3 ARG 145 far 0 75 0 - 7.6-20.3 HA GLN 133 - HD2 ARG 145 far 0 76 0 - 7.7-20.2 HA3 GLY 50 - HD3 ARG 145 far 0 99 0 - 8.5-29.5 HA ALA 104 - HD2 ARG 109 far 0 68 0 - 9.2-11.8 HB2 SER 127 - HD2 ARG 109 far 0 73 0 - 9.3-14.4 HA GLN 47 - HD3 ARG 145 far 0 90 0 - 9.8-29.7 Violated in 3 structures by 0.03 A. Peak 10743 from aliabs.peaks (3.92, 3.11, 43.50 ppm; 6.80 A): 1 out of 8 assignments used, quality = 0.23: HA LYS 86 + HD2 ARG 109 OK 23 68 70 49 5.0-9.3 10050/10035=20...(7) HA2 GLY 143 - HD2 ARG 145 poor 20 99 20 - 6.1-11.4 HA LYS 86 - HD3 ARG 145 poor 16 65 25 - 3.3-24.5 HA TYR 112 - HD2 ARG 109 poor 15 100 30 49 7.2-10.0 7395/10738=32...(4) HA LYS 86 - HD2 ARG 145 poor 13 66 20 - 3.9-23.3 HA2 GLY 143 - HD3 ARG 145 poor 8 99 25 31 5.3-11.1 4869/6.0=14...(3) HA TYR 112 - HD3 ARG 145 far 0 98 0 - 9.1-25.5 HA2 GLY 143 - HD2 ARG 109 far 0 100 0 - 9.6-15.0 Violated in 15 structures by 1.01 A. Peak 10744 from aliabs.peaks (3.97, 3.33, 43.50 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.97: HA PHE 106 + HD3 ARG 109 OK 92 92 100 100 3.8-6.6 3429/3.6=79, 3428/3.6=78...(25) HA LYS 86 + HD3 ARG 109 OK 44 78 80 71 3.3-9.7 3529/3.6=22...(9) HA MET 113 + HD3 ARG 109 OK 34 63 65 85 5.6-10.9 ~10611=63, 10332/9668=48...(4) HB2 SER 138 - HD3 ARG 109 poor 20 65 30 - 7.4-10.9 HB3 SER 138 - HD3 ARG 109 poor 14 63 70 32 7.1-9.5 9723/11060=15...(4) HB3 SER 103 - HD3 ARG 109 far 5 99 5 - 7.2-12.5 HA3 GLY 143 - HD3 ARG 109 far 0 99 0 - 8.6-14.9 Violated in 0 structures by 0.00 A. Peak 10745 from aliabs.peaks (3.94, 1.58, 26.88 ppm; 4.91 A): 3 out of 26 assignments used, quality = 0.95: HA PHE 106 + HG3 ARG 109 OK 86 87 100 99 2.2-5.7 3539/2.8=54, 7281/4.3=52...(29) HA PHE 106 + HG2 ARG 109 OK 57 57 100 99 1.9-5.6 3539/2.8=54, 7281/4.3=52...(29) HA PHE 106 + HG3 ARG 145 OK 20 65 50 61 1.9-20.5 3.7/10520=10, 9234=7...(28) HA PHE 106 - HG2 ARG 145 poor 19 65 45 63 2.1-20.1 3.7/10520=9, 9234=7...(30) HA LYS 86 - HG3 ARG 109 poor 18 97 35 53 4.7-8.9 10743/3.0=15, ~10728=13...(7) HA2 GLY 143 - HG3 ARG 145 poor 14 72 20 - 5.2-10.1 HA LYS 86 - HG2 ARG 109 far 10 67 15 - 5.0-8.8 HB3 SER 103 - HG3 ARG 145 poor 10 49 20 - 4.8-23.4 HB3 SER 103 - HG2 ARG 145 poor 10 49 20 - 4.9-23.2 HA LYS 86 - HG2 ARG 145 far 8 76 10 - 3.5-24.7 HA LYS 86 - HG3 ARG 145 far 8 76 10 - 4.7-24.4 HD3 PRO 129 - HG3 ARG 124 far 3 65 5 - 6.0-12.5 HA3 GLY 143 - HG3 ARG 145 far 3 51 5 - 4.9-10.1 HA3 GLY 143 - HG2 ARG 145 far 3 51 5 - 6.3-9.6 HB3 SER 103 - HG2 ARG 109 far 2 43 5 - 5.9-12.4 HB3 SER 103 - HG3 ARG 109 far 0 68 0 - 6.7-11.6 HA2 GLY 143 - HG2 ARG 145 far 0 72 0 - 6.8-9.9 HA TYR 112 - HG3 ARG 109 far 0 97 0 - 7.2-10.2 HD2 PRO 129 - HG3 ARG 124 far 0 60 0 - 7.5-13.9 HA TYR 112 - HG2 ARG 109 far 0 68 0 - 7.5-10.2 HA3 GLY 143 - HG2 ARG 109 far 0 45 0 - 7.7-14.1 HA TYR 112 - HG3 ARG 124 far 0 65 0 - 8.6-15.6 HA2 GLY 143 - HG3 ARG 109 far 0 93 0 - 9.0-14.6 HA2 GLY 143 - HG2 ARG 109 far 0 63 0 - 9.3-15.0 HA3 GLY 143 - HG3 ARG 109 far 0 71 0 - 9.3-14.7 HA TYR 112 - HG3 ARG 145 far 0 77 0 - 9.9-24.0 Violated in 0 structures by 0.00 A. Peak 10747 from aliabs.peaks (3.09, 1.00, 28.66 ppm; 6.03 A): 1 out of 8 assignments used, quality = 0.78: HD2 ARG 109 + HG12 ILE 136 OK 78 78 100 100 1.9-5.2 9669/2.1=100, ~9668=91...(26) HD2 ARG 145 - HG12 ILE 136 far 11 71 15 - 3.9-20.3 HD3 ARG 145 - HG12 ILE 136 far 10 68 15 - 3.4-20.7 HE2 LYS 86 - HG12 ILE 136 far 10 65 15 - 7.1-11.9 HE3 LYS 86 - HG12 ILE 136 far 3 63 5 - 6.4-12.7 HD3 ARG 49 - HG12 ILE 136 far 0 95 0 - 7.9-16.8 HA ALA 105 - HG12 ILE 136 far 0 93 0 - 8.6-12.7 HB3 TRP 88 - HG12 ILE 136 far 0 87 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 10748 from aliabs.peaks (3.32, 3.71, 64.37 ppm; 6.09 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 109 + HA ILE 136 OK 100 100 100 100 2.7-5.0 9668/4636=97...(11) HB2 TRP 88 - HA ILE 136 far 0 99 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 10749 from aliabs.peaks (3.09, 3.71, 64.37 ppm; 5.90 A): 1 out of 8 assignments used, quality = 0.71: HD2 ARG 109 + HA ILE 136 OK 71 71 100 100 2.6-5.9 9669/4636=98...(15) HE2 LYS 86 - HA ILE 136 poor 13 73 40 44 5.6-10.7 10325/9693=38...(3) HD2 ARG 145 - HA ILE 136 poor 13 63 20 - 2.5-18.4 HE3 LYS 86 - HA ILE 136 poor 12 71 55 30 5.2-11.4 10325/9693=22...(3) HD3 ARG 145 - HA ILE 136 far 9 60 15 - 3.2-18.9 HD3 ARG 49 - HA ILE 136 far 0 97 0 - 8.9-18.8 HA ALA 105 - HA ILE 136 far 0 89 0 - 8.9-13.5 HB3 TRP 88 - HA ILE 136 far 0 92 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 10750 from aliabs.peaks (3.31, 1.67, 28.66 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: HD3 ARG 109 + HG13 ILE 136 OK 92 92 100 100 1.9-5.6 ~9669=99, ~9669=97...(19) HB2 TRP 88 - HD3 LYS 93 far 9 94 10 - 6.3-13.0 HB2 TRP 88 - HG13 ILE 136 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 10751 from aliabs.peaks (3.08, 1.67, 28.66 ppm; 5.79 A): 2 out of 14 assignments used, quality = 0.54: HD3 ARG 49 + HD2 LYS 48 OK 33 95 85 40 2.8-8.9 6469/1215=24, ~10702=11...(4) HD3 ARG 49 + HD3 LYS 48 OK 31 91 70 49 4.2-8.7 6469/1215=24, ~10702=11...(7) HD3 ARG 49 - HG13 ILE 136 far 10 100 10 - 6.2-16.9 HB3 TRP 88 - HD3 LYS 93 far 5 92 5 - 6.7-13.3 HB3 ASP 30 - HD3 LYS 93 far 5 90 5 - 6.6-17.4 HA ALA 105 - HD3 LYS 93 far 3 65 5 - 6.4-14.1 HE2 LYS 86 - HG13 ILE 136 far 0 89 0 - 7.3-12.6 HE3 LYS 86 - HG13 ILE 136 far 0 87 0 - 7.4-13.7 HA TYR 119 - HD3 LYS 48 far 0 62 0 - 7.7-12.4 HA ALA 105 - HG13 ILE 136 far 0 73 0 - 8.1-14.0 HB3 TRP 88 - HG13 ILE 136 far 0 99 0 - 8.4-13.1 HA TYR 119 - HD2 LYS 48 far 0 66 0 - 8.5-13.9 HA TYR 119 - HG13 ILE 136 far 0 73 0 - 9.3-15.1 HB3 HIS 10 - HD3 LYS 93 far 0 95 0 - 9.5-28.7 Violated in 11 structures by 0.31 A. Peak 10752 from aliabs.peaks (2.79, 0.78, 13.00 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.44: HB3 ASN 139 + QD1 ILE 136 OK 28 98 30 96 4.7-7.8 4695/4636=52...(20) HE3 LYS 114 + QD1 ILE 136 OK 21 71 55 55 3.4-8.6 ~3811=10, 10462/4617=9...(11) HB3 ASN 84 - QD1 ILE 136 far 0 100 0 - 6.3-9.7 HB2 ASN 130 - QD1 ILE 136 far 0 63 0 - 7.6-9.3 HG3 GLN 111 - QD1 ILE 136 far 0 97 0 - 7.6-11.1 HB3 TYR 119 - QD1 ILE 136 far 0 95 0 - 7.6-10.9 HB2 ASN 128 - QD1 ILE 136 far 0 98 0 - 8.1-9.3 Violated in 14 structures by 0.74 A. Peak 10755 from aliabs.peaks (4.27, 0.78, 13.00 ppm; 5.39 A): 1 out of 8 assignments used, quality = 0.96: HA ALA 135 + QD1 ILE 136 OK 96 96 100 100 4.0-6.5 2.1/9689=100...(22) HA PRO 118 - QD1 ILE 136 poor 16 76 45 47 3.7-8.1 3.6/9667=32, 3941/4637=8...(4) HA ARG 140 - QD1 ILE 136 far 8 81 10 - 6.8-7.9 HA SER 138 - QD1 ILE 136 far 0 99 0 - 7.5-8.7 HA2 GLY 50 - QD1 ILE 136 far 0 83 0 - 7.9-12.4 HA ARG 49 - QD1 ILE 136 far 0 99 0 - 7.9-12.0 HA3 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.3-10.3 HA LEU 95 - QD1 ILE 136 far 0 100 0 - 9.9-17.2 Violated in 14 structures by 0.34 A. Peak 10756 from aliabs.peaks (4.65, 0.78, 13.00 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.95: HA PRO 129 + QD1 ILE 136 OK 81 81 100 100 5.1-7.5 9592/9685=97...(7) HA ASN 139 + QD1 ILE 136 OK 65 100 65 100 7.1-8.5 ~9727=76, 10356/4636=65...(17) HA GLN 111 + QD1 ILE 136 OK 27 99 90 30 6.3-8.9 5.0/9666=21, 3609/9670=5 Violated in 0 structures by 0.00 A. Peak 10759 from aliabs.peaks (1.75, 0.78, 13.00 ppm; 3.58 A): 2 out of 7 assignments used, quality = 0.81: HG3 ARG 140 + QD1 ILE 136 OK 60 93 65 99 4.7-5.4 11575/4617=51, ~11574=29...(50) HB ILE 83 + QD1 ILE 136 OK 53 89 60 100 3.5-6.7 9643/9689=47...(35) HB2 ARG 49 - QD1 ILE 136 far 0 95 0 - 6.2-10.4 HB2 GLU 81 - QD1 ILE 136 far 0 92 0 - 7.9-10.5 HB3 ARG 144 - QD1 ILE 136 far 0 73 0 - 8.1-12.5 HB3 GLU 81 - QD1 ILE 136 far 0 65 0 - 8.1-10.4 HG LEU 66 - QD1 ILE 136 far 0 99 0 - 9.2-12.6 Violated in 19 structures by 0.79 A. Peak 10760 from aliabs.peaks (1.39, 1.93, 27.86 ppm; 4.36 A): 3 out of 17 assignments used, quality = 1.00: HB2 ARG 109 + HG13 ILE 83 OK 100 100 100 100 1.6-4.0 1.8/11118=69...(23) HB VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.8-5.0 6906/6913=67...(22) HG2 LYS 86 + HB2 LYS 86 OK 71 71 100 100 2.3-3.0 2.9=100 HG LEU 132 - HG13 ILE 83 far 10 97 10 - 5.5-8.4 HB2 ARG 109 - HB2 LYS 86 far 4 71 5 - 5.7-9.0 HG3 LYS 93 - HG3 PRO 12 far 2 33 5 - 5.2-25.1 HB VAL 82 - HB2 LYS 86 far 0 71 0 - 6.7-8.9 HG2 LYS 86 - HG13 ILE 83 far 0 100 0 - 7.0-8.5 HB3 ARG 49 - HG2 PRO 52 far 0 33 0 - 7.7-8.9 HG2 ARG 49 - HG2 PRO 52 far 0 51 0 - 7.8-10.0 HD3 LYS 76 - HG13 ILE 83 far 0 63 0 - 8.4-11.9 HB2 ARG 35 - HG3 PRO 12 far 0 46 0 - 8.5-28.6 HB2 LEU 69 - HG13 ILE 83 far 0 100 0 - 9.2-11.8 HB3 LEU 39 - HG3 PRO 12 far 0 52 0 - 9.5-24.0 HB2 ARG 35 - HG2 PRO 12 far 0 24 0 - 9.6-27.1 HG2 LYS 36 - HG3 PRO 12 far 0 50 0 - 9.6-30.0 HG LEU 116 - HG13 ILE 83 far 0 92 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10761 from aliabs.peaks (1.69, 1.93, 27.86 ppm; 5.14 A): 3 out of 27 assignments used, quality = 0.94: HG13 ILE 136 + HG13 ILE 83 OK 67 71 95 100 2.6-7.3 ~10021=76, 11137/1.8=67...(29) HD2 LYS 86 + HB2 LYS 86 OK 67 67 100 100 2.6-3.1 3.5=100 HD2 LYS 86 + HG13 ILE 83 OK 42 98 100 43 4.7-5.9 11562/6913=27, 2727=13...(5) HG2 ARG 89 - HB2 LYS 86 poor 16 41 40 - 4.9-10.3 HB2 ARG 145 - HB2 LYS 86 poor 14 47 30 - 3.2-23.7 HG LEU 97 - HG3 PRO 12 poor 11 56 20 - 5.9-18.6 HD2 LYS 93 - HG3 PRO 12 far 7 49 15 - 4.8-27.5 HB3 LEU 95 - HG3 PRO 12 far 5 53 10 - 4.8-22.1 HD3 LYS 93 - HG3 PRO 12 far 5 31 15 - 5.8-26.1 HD2 LYS 93 - HG2 PRO 12 far 4 25 15 - 5.4-25.7 HB2 LEU 95 - HG3 PRO 12 far 3 33 10 - 5.7-22.6 HG LEU 97 - HG2 PRO 12 far 3 29 10 - 6.0-17.0 HB3 LEU 95 - HG2 PRO 12 far 3 28 10 - 6.4-21.0 HB2 LYS 85 - HB2 LYS 86 far 0 39 0 - 6.6-7.2 HB2 ARG 145 - HG13 ILE 83 far 0 76 0 - 6.8-19.8 HD3 LYS 48 - HG2 PRO 52 far 0 40 0 - 7.0-11.5 HD2 LYS 48 - HG2 PRO 52 far 0 30 0 - 7.2-11.3 HB2 ARG 145 - HG2 PRO 52 far 0 34 0 - 7.5-28.9 HB3 LEU 95 - HG13 ILE 83 far 0 97 0 - 7.5-17.2 HB2 LEU 95 - HG13 ILE 83 far 0 68 0 - 7.5-17.7 HG13 ILE 136 - HB2 LYS 86 far 0 43 0 - 8.6-14.9 HG LEU 26 - HG3 PRO 12 far 0 58 0 - 9.2-22.0 HB2 LYS 85 - HG13 ILE 83 far 0 65 0 - 9.2-9.8 HG LEU 97 - HG13 ILE 83 far 0 99 0 - 9.4-15.5 HB2 MET 68 - HG3 PRO 12 far 0 42 0 - 9.5-24.7 HG LEU 97 - HB2 LYS 86 far 0 68 0 - 9.6-14.6 HD3 LYS 93 - HB2 LYS 86 far 0 39 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 10762 from aliabs.peaks (3.13, 1.93, 27.86 ppm; 6.80 A): 4 out of 22 assignments used, quality = 1.00: HA VAL 80 + HG13 ILE 83 OK 100 100 100 100 4.5-5.6 8742/2.1=100...(21) HA LEU 79 + HG13 ILE 83 OK 99 99 100 100 5.1-7.1 8794/9991=78...(19) HD2 ARG 109 + HG13 ILE 83 OK 85 85 100 100 2.5-5.1 ~10030=98, ~10009=97...(30) HA ALA 105 + HG13 ILE 83 OK 34 65 95 54 5.9-8.6 9986/9991=23...(8) HA ALA 105 - HB2 LYS 86 poor 20 39 100 50 3.9-7.0 ~9214=23, ~9214=18...(7) HD2 ARG 109 - HB2 LYS 86 poor 19 54 35 - 6.0-10.9 HB3 PHE 106 - HG13 ILE 83 poor 17 98 40 44 7.8-10.3 2.5/9231=23...(3) HB3 ASN 96 - HG3 PRO 12 poor 17 49 35 - 3.2-18.6 HD3 ARG 145 - HB2 LYS 86 poor 15 60 25 - 1.9-25.5 HD2 ARG 145 - HB2 LYS 86 poor 15 59 25 - 2.0-24.4 HB3 PHE 106 - HB2 LYS 86 poor 9 67 35 36 6.7-10.0 2.5/9231=29, ~5639=4, ~5639=3 HB3 ASN 96 - HG2 PRO 12 poor 8 25 30 - 3.7-17.6 HB2 TRP 17 - HG3 PRO 12 poor 7 28 25 - 6.0-12.1 HD2 ARG 145 - HG13 ILE 83 lone 3 90 30 10 5.8-21.7 3570/11118=3...(3) HD2 ARG 145 - HG3 PRO 12 far 2 47 5 - 7.7-34.6 HD3 ARG 145 - HG13 ILE 83 lone 2 92 25 9 4.2-22.4 3570/11118=3...(3) HD2 ARG 145 - HG2 PRO 12 far 1 25 5 - 8.1-33.9 HD3 ARG 145 - HG3 PRO 12 far 0 49 0 - 8.6-35.1 HD3 ARG 145 - HG2 PRO 52 far 0 45 0 - 8.8-32.0 HD3 ARG 145 - HG2 PRO 12 far 0 25 0 - 9.0-34.5 HB2 TYR 70 - HG13 ILE 83 far 0 90 0 - 9.6-13.0 HB3 ASN 96 - HG13 ILE 83 far 0 92 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 10763 from aliabs.peaks (2.95, 4.11, 62.82 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.58: HE3 LYS 93 + HA THR 99 OK 38 100 40 95 3.4-13.7 ~10116=50, 10116/3301=41...(14) HE2 LYS 93 + HA THR 99 OK 33 100 35 95 1.8-14.5 10116/3301=54, ~10116=38...(12) HB2 PHE 106 - HA THR 99 far 10 99 10 - 7.0-14.0 HE2 LYS 61 - HA THR 99 far 0 60 0 - 9.8-15.5 Violated in 13 structures by 2.22 A. Peak 10764 from aliabs.peaks (4.08, 2.95, 41.80 ppm; 4.45 A): 0 out of 14 assignments used, quality = 0.00: HA GLU 90 - HE2 LYS 93 poor 20 100 20 - 4.1-9.0 HA GLU 90 - HE3 LYS 93 poor 18 92 20 - 2.5-8.9 HA LYS 24 - HE3 LYS 93 poor 11 57 20 - 5.4-23.6 HA GLN 25 - HE3 LYS 93 far 3 69 5 - 5.5-20.0 HA LYS 24 - HE2 LYS 93 far 3 68 5 - 5.9-23.9 HA PRO 52 - HE3 LYS 48 far 0 70 0 - 6.2-9.3 HA PRO 52 - HE2 LYS 48 far 0 71 0 - 6.8-10.3 HA GLN 25 - HE2 LYS 93 far 0 81 0 - 6.9-20.1 HA LEU 26 - HE3 LYS 93 far 0 78 0 - 7.4-17.6 HA LEU 26 - HE2 LYS 93 far 0 90 0 - 8.0-18.1 HA GLU 90 - HE2 LYS 85 far 0 100 0 - 9.1-13.2 HD3 PRO 118 - HE2 LYS 48 far 0 96 0 - 9.3-14.5 HA GLU 90 - HE3 LYS 85 far 0 98 0 - 9.7-14.1 HA VAL 53 - HE3 LYS 48 far 0 100 0 - 9.8-13.3 Violated in 16 structures by 0.58 A. Peak 10766 from aliabs.peaks (2.02, 1.24, 42.12 ppm; 6.29 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 3.5-5.2 8898/2804=64, ~10973=64...(24) HB3 GLU 90 + HB3 LEU 87 OK 97 97 100 100 4.7-6.0 ~10973=64, ~8898=55...(25) QE MET 59 - HB3 LEU 87 far 0 99 0 - 8.6-13.3 QE MET 113 - HB3 LEU 87 far 0 97 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 10767 from aliabs.peaks (2.28, 1.24, 42.12 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.9-4.3 ~10973=73, ~11492=54...(24) HG3 GLU 90 + HB3 LEU 87 OK 85 85 100 100 2.1-5.4 10973/1.8=57, ~8898=51...(29) HG3 GLU 81 + HB3 LEU 87 OK 80 89 90 100 5.1-8.9 ~8892=84, 8790/8878=70...(15) HG3 GLU 75 - HB3 LEU 87 poor 14 95 40 38 6.8-10.4 10008/8878=21...(4) Violated in 0 structures by 0.00 A. Peak 10768 from aliabs.peaks (2.28, 1.62, 42.12 ppm; 6.49 A): 5 out of 6 assignments used, quality = 1.00: HG2 GLU 90 + HB2 LEU 87 OK 99 99 100 100 4.1-5.9 1.8/10973=73...(30) HG3 GLU 81 + HB2 LEU 87 OK 93 93 100 100 4.2-7.7 ~8892=79, 8790/8880=74...(16) HG3 GLU 90 + HB2 LEU 87 OK 78 78 100 100 3.0-6.6 10973=50, ~8898=47...(33) HG3 GLN 62 + HB3 LEU 64 OK 32 76 95 45 5.2-10.0 8345/3.1=16, ~8345=11...(8) HG2 GLN 62 + HB3 LEU 64 OK 21 78 65 42 5.2-9.2 ~8345=16, 8345/3.1=12...(7) HG3 GLU 75 - HB2 LEU 87 far 5 97 5 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 10769 from aliabs.peaks (2.27, 1.31, 26.06 ppm; 6.37 A): 8 out of 12 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 100 100 100 100 3.0-6.7 ~10973=65, ~8898=54...(23) HG3 GLU 90 + HG LEU 87 OK 97 97 100 100 2.0-6.1 10973/3.0=69, ~8898=54...(27) HB3 MET 113 + HG LEU 79 OK 89 89 100 100 3.3-7.8 9323/2.1=100, ~9326=82...(27) HG2 MET 113 + HG LEU 79 OK 74 74 100 100 3.6-7.8 9326/2.1=83, ~9323=78...(28) HG3 GLU 81 + HG LEU 87 OK 71 71 100 100 3.3-7.7 ~8892=88, ~8892=69...(18) HG2 GLU 120 + HG LEU 79 OK 34 77 95 46 4.4-8.8 9494/2386=15, ~11605=7...(12) HG3 GLU 120 + HG LEU 79 OK 25 66 95 40 3.2-8.4 9494/2386=13...(10) HG2 GLU 131 + HG LEU 79 OK 21 87 55 45 5.5-9.6 9559/8760=17, ~9562=10...(8) HG3 GLU 75 - HG LEU 87 poor 20 81 50 49 6.4-10.2 6810/11406=25...(8) HG3 GLU 81 - HG LEU 79 far 9 57 15 - 6.6-10.3 HG3 PRO 129 - HG LEU 79 far 0 88 0 - 8.4-11.6 HG3 GLU 75 - HG LEU 79 far 0 66 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 10770 from aliabs.peaks (1.85, 1.62, 42.12 ppm; 5.10 A): 3 out of 8 assignments used, quality = 1.00: HB3 LYS 76 + HB2 LEU 87 OK 100 100 100 100 3.9-6.3 8897/2803=49...(36) HB3 LYS 85 + HB2 LEU 87 OK 97 97 100 100 2.4-4.7 6972/11672=63...(42) HG LEU 69 + HB3 LEU 64 OK 28 94 30 100 4.7-8.6 ~8478=59, ~10624=47...(25) HB3 GLU 28 - HB3 LEU 64 far 0 94 0 - 7.6-15.2 HB2 LYS 93 - HB3 LEU 64 far 0 86 0 - 8.0-13.1 HG LEU 69 - HB2 LEU 87 far 0 100 0 - 9.5-14.8 HB VAL 80 - HB2 LEU 87 far 0 65 0 - 9.7-12.7 HB3 LEU 126 - HB2 LEU 87 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 10771 from aliabs.peaks (1.43, 0.71, 22.08 ppm; 3.61 A): 1 out of 9 assignments used, quality = 0.86: HG12 ILE 91 + QD2 LEU 87 OK 86 99 90 96 1.7-6.6 2.1/10060=42...(18) HB2 ARG 35 - QD2 LEU 39 poor 15 38 40 - 3.7-6.4 HG2 LYS 24 - QD2 LEU 39 far 3 67 5 - 4.5-11.9 HB3 LYS 123 - QD2 LEU 39 far 0 57 0 - 5.9-9.9 HD2 LYS 114 - QD2 LEU 39 far 0 69 0 - 6.4-14.0 HG3 LYS 93 - QD2 LEU 87 far 0 85 0 - 6.8-12.1 HB3 LYS 114 - QD2 LEU 39 far 0 52 0 - 7.7-12.7 HG2 LYS 24 - QD2 LEU 87 far 0 97 0 - 8.8-23.4 HG3 LYS 93 - QD2 LEU 39 far 0 55 0 - 9.9-16.2 Violated in 6 structures by 0.42 A. Peak 10772 from aliabs.peaks (1.45, 0.72, 25.72 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.91: HB2 LYS 76 + QD1 LEU 87 OK 81 81 100 100 1.7-3.2 1.8/8891=42...(43) HG12 ILE 91 + QD1 LEU 87 OK 52 90 60 95 4.0-5.7 2.1/10066=56...(16) HG3 LYS 86 - QD1 LEU 87 far 0 98 0 - 6.3-8.2 HG LEU 126 - QD1 LEU 87 far 0 99 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 10773 from aliabs.peaks (3.14, 1.32, 27.86 ppm; 5.26 A): 3 out of 7 assignments used, quality = 1.00: HA VAL 80 + HG12 ILE 83 OK 100 100 100 100 3.5-4.8 8742/2.1=99, 2412/3.0=90...(24) HA LEU 79 + HG12 ILE 83 OK 84 100 85 99 3.9-7.0 4.0/2401=41, 2359=41...(18) HD2 ARG 109 + HG12 ILE 83 OK 76 76 100 100 1.6-4.9 1.8/10238=86, ~10030=79...(22) HD3 ARG 145 - HG12 ILE 83 far 8 85 10 - 4.3-22.0 HD2 ARG 145 - HG12 ILE 83 far 8 83 10 - 5.3-21.5 HB3 PHE 106 - HG12 ILE 83 far 0 95 0 - 8.1-11.6 HB2 TYR 70 - HG12 ILE 83 far 0 96 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 10774 from aliabs.peaks (7.50, 3.67, 64.81 ppm; 6.55 A): 1 out of 1 assignment used, quality = 0.81: HD1 TRP 88 + HA ILE 83 OK 81 81 100 100 3.1-5.5 2.6/8914=100, ~8923=79...(21) Violated in 0 structures by 0.00 A. Peak 10775 from aliabs.peaks (7.62, 3.67, 64.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: H VAL 82 + HA ILE 83 OK 95 95 100 100 5.4-5.6 4.0/9988=96, 3.2/8819=93...(20) Violated in 0 structures by 0.00 A. Peak 10776 from aliabs.peaks (7.99, 3.67, 64.81 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H VAL 73 - HA ILE 83 far 0 95 0 - 8.8-10.9 Violated in 20 structures by 3.04 A. Peak 10777 from aliabs.peaks (7.36, 0.86, 16.44 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: H LYS 114 - QG2 ILE 83 poor 17 83 20 - 7.0-9.5 H GLY 77 - QG2 ILE 83 far 0 100 0 - 9.9-10.8 Violated in 20 structures by 1.32 A. Peak 10778 from aliabs.peaks (7.50, 0.86, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.87: HD1 TRP 88 + QG2 ILE 83 OK 87 87 100 100 4.5-6.9 2.6/8836=100, ~8914=85...(16) Violated in 1 structures by 0.01 A. Peak 10779 from aliabs.peaks (6.95, 0.68, 15.18 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.65: QD TYR 112 + QD1 ILE 83 OK 65 76 100 86 2.5-5.0 10187/11045=51...(6) Violated in 0 structures by 0.00 A. Peak 10780 from aliabs.peaks (6.74, 0.68, 15.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.75: QE TYR 112 + QD1 ILE 83 OK 75 76 100 99 2.6-5.6 2.2/10779=99...(5) Violated in 0 structures by 0.00 A. Peak 10781 from aliabs.peaks (6.43, 0.68, 15.18 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QD1 ILE 83 OK 100 100 100 100 1.8-4.1 2.5/10019=100...(17) Violated in 0 structures by 0.00 A. Peak 10782 from aliabs.peaks (6.84, 0.86, 16.44 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + QG2 ILE 83 OK 100 100 100 100 3.8-4.6 2.8/8923=77...(26) Violated in 6 structures by 0.03 A. Peak 10783 from aliabs.peaks (6.42, 0.86, 16.44 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + QG2 ILE 83 OK 96 96 100 100 5.3-6.6 2.5/10782=100...(18) Violated in 0 structures by 0.00 A. Peak 10784 from aliabs.peaks (0.60, 1.93, 27.86 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 132 + HG13 ILE 83 OK 100 100 100 100 3.3-5.1 10004/2.1=100...(25) QD1 LEU 66 - HG3 PRO 12 far 3 58 5 - 7.2-17.3 QD1 LEU 66 - HG2 PRO 12 far 2 31 5 - 7.9-18.4 QD1 LEU 132 - HB2 LYS 86 far 0 71 0 - 9.0-10.9 QD1 LEU 66 - HG13 ILE 83 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 10785 from aliabs.peaks (0.78, 1.93, 27.86 ppm; 5.32 A): 4 out of 26 assignments used, quality = 1.00: QD1 ILE 136 + HG13 ILE 83 OK 98 98 100 100 3.1-6.7 ~10003=79, ~10023=78...(37) QD1 LEU 79 + HG13 ILE 83 OK 93 93 100 100 2.8-5.0 ~8736=55, 9941/9991=55...(35) QG2 VAL 73 + HG13 ILE 83 OK 91 96 100 95 4.0-6.2 11036/9991=61, ~10019=52...(9) QG1 VAL 80 + HG13 ILE 83 OK 78 78 100 100 5.4-6.6 ~9984=83, ~9946=81...(24) QD2 LEU 108 - HG13 ILE 83 poor 16 68 65 37 3.9-7.7 10654/9991=24...(6) QD1 LEU 108 - HB2 LYS 86 poor 10 52 20 - 6.1-8.4 QD2 LEU 95 - HG3 PRO 12 far 8 52 15 - 4.8-19.5 QD1 LEU 108 - HG13 ILE 83 lone 5 83 45 15 4.2-7.6 8943/10020=6...(6) QD2 LEU 95 - HG2 PRO 12 far 4 27 15 - 5.5-18.1 QD2 LEU 108 - HB2 LYS 86 lone 3 41 50 14 4.7-9.2 10654/8806=9, 8873/3.0=4 QD1 LEU 108 - HG3 PRO 12 far 0 42 0 - 7.1-16.8 QG2 VAL 73 - HB2 LYS 86 far 0 64 0 - 7.2-10.0 QD2 LEU 95 - HG13 ILE 83 far 0 96 0 - 7.4-13.0 QD1 LEU 108 - HG2 PRO 12 far 0 22 0 - 7.8-15.5 QG2 THR 74 - HG13 ILE 83 far 0 92 0 - 8.0-11.1 QD2 LEU 72 - HG3 PRO 12 far 0 57 0 - 8.1-22.4 QD1 LEU 79 - HB2 LYS 86 far 0 61 0 - 8.2-10.8 QD2 LEU 72 - HG2 PRO 12 far 0 30 0 - 8.5-20.9 QD1 ILE 136 - HB2 LYS 86 far 0 67 0 - 8.9-12.9 QD2 LEU 108 - HG3 PRO 12 far 0 33 0 - 8.9-18.9 QD1 LEU 72 - HG2 PRO 12 far 0 25 0 - 9.2-23.3 QD2 LEU 72 - HG13 ILE 83 far 0 99 0 - 9.3-12.1 QD1 LEU 72 - HG3 PRO 12 far 0 49 0 - 9.4-24.7 QD2 LEU 126 - HG13 ILE 83 far 0 78 0 - 9.5-13.0 QG1 VAL 80 - HB2 LYS 86 far 0 49 0 - 9.7-10.9 QD2 LEU 95 - HB2 LYS 86 far 0 64 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 10786 from aliabs.peaks (0.64, 3.84, 56.99 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.99: QD1 ILE 56 + HA LEU 66 OK 91 97 95 99 2.7-7.1 10595/10563=44...(18) QD2 LEU 64 + HA LEU 66 OK 91 92 100 99 3.2-4.5 8478/8462=79...(13) QD2 LEU 79 - HA LEU 66 far 0 100 0 - 6.9-8.8 QD1 LEU 126 - HA LEU 66 far 0 98 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 10789 from aliabs.peaks (6.25, 1.58, 43.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.86: QE TYR 119 + HB2 LEU 66 OK 67 93 75 95 5.5-10.7 9400/11090=56...(6) HZ PHE 38 + HB2 LEU 66 OK 59 81 75 98 2.1-11.8 ~10791=58, 9400/11090=48...(8) Violated in 4 structures by 0.28 A. Peak 10790 from aliabs.peaks (6.32, 1.47, 43.18 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.89: QE PHE 38 + HB3 LEU 66 OK 72 76 95 99 1.9-8.8 8397/6649=44, ~8394=41...(15) QD TYR 119 + HB3 LEU 66 OK 61 87 75 94 5.6-8.8 10735/11440=44...(9) Violated in 2 structures by 0.01 A. Peak 10791 from aliabs.peaks (6.28, 0.69, 24.82 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.90: QE PHE 38 + QD2 LEU 66 OK 90 95 95 100 2.0-8.5 4767/8405=79...(19) Violated in 5 structures by 0.18 A. Peak 10792 from aliabs.peaks (0.03, 0.69, 24.82 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 39 + QD2 LEU 66 OK 98 98 100 100 2.4-4.8 ~11496=87, ~11497=83...(59) Violated in 0 structures by 0.00 A. Peak 10794 from aliabs.peaks (7.16, 1.40, 25.32 ppm; 5.90 A): 1 out of 4 assignments used, quality = 0.57: QD TYR 27 + HG2 LYS 36 OK 57 57 100 100 2.1-6.9 2.2/10777=84, ~9779=83...(35) QD PHE 106 - HG2 LYS 86 poor 6 30 20 - 5.6-11.6 HZ PHE 106 - HG2 LYS 86 far 5 34 15 - 5.3-16.5 QE TYR 115 - HG2 LYS 36 far 0 78 0 - 9.8-16.8 Violated in 7 structures by 0.17 A. Peak 10796 from aliabs.peaks (6.57, 1.58, 25.32 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10797 from aliabs.peaks (6.69, 1.73, 28.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 27 + HD2 LYS 36 OK 97 97 100 100 2.3-6.5 9779/2.9=100...(26) HZ PHE 43 - HD2 LYS 36 far 0 85 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 10798 from aliabs.peaks (2.42, 3.02, 42.13 ppm; 5.52 A): 2 out of 4 assignments used, quality = 0.99: HB3 PRO 33 + HE3 LYS 36 OK 90 92 100 98 2.0-6.5 2.3/10999=50, ~9790=45...(22) HB3 PRO 33 + HE2 LYS 36 OK 86 92 95 98 2.7-7.3 2.3/10615=47, ~9790=45...(20) HG3 GLN 25 - HE3 LYS 36 far 4 87 5 - 6.1-14.3 HG3 GLN 25 - HE2 LYS 36 far 4 87 5 - 6.5-14.3 Violated in 0 structures by 0.00 A. Peak 10799 from aliabs.peaks (2.23, 3.02, 42.13 ppm; 5.57 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 37 + HE3 LYS 36 OK 100 100 100 100 1.9-5.3 11470/3.0=83...(14) HG2 GLU 37 + HE2 LYS 36 OK 100 100 100 100 2.1-6.9 11470/3.0=83...(14) HB2 GLU 28 - HE2 LYS 36 far 0 100 0 - 7.1-15.3 HB2 GLU 28 - HE3 LYS 36 far 0 100 0 - 7.1-15.2 HG2 GLU 28 - HE2 LYS 36 far 0 96 0 - 7.2-15.2 HG2 GLU 28 - HE3 LYS 36 far 0 97 0 - 7.7-14.8 HB3 PRO 12 - HE2 LYS 36 far 0 99 0 - 9.5-30.3 Violated in 0 structures by 0.00 A. Peak 10800 from aliabs.peaks (2.22, 1.82, 28.90 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.82: HG2 GLU 37 + HD3 LYS 36 OK 82 85 100 97 2.7-4.7 6229/6223=42...(15) HB2 GLU 28 - HD3 LYS 36 far 0 98 0 - 6.4-14.6 HG2 GLU 28 - HD3 LYS 36 far 0 100 0 - 8.1-14.4 Violated in 7 structures by 0.22 A. Peak 10801 from aliabs.peaks (7.62, 1.40, 30.17 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.83: H VAL 82 + HB VAL 82 OK 72 72 100 100 2.3-2.9 4.0=100 H LEU 66 + HB2 ARG 35 OK 39 87 80 56 3.5-8.9 11443/597=26...(9) H VAL 82 - HB2 ARG 109 poor 15 36 65 64 7.0-9.9 4.0/2487=35...(8) Violated in 0 structures by 0.00 A. Peak 10802 from aliabs.peaks (6.83, 1.40, 30.17 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: QD PHE 67 + HB2 ARG 35 OK 99 100 100 99 1.8-7.9 9778/3.0=81, ~9776=46...(15) HZ2 TRP 88 + HB VAL 82 OK 81 81 100 100 3.3-5.1 8828/2.1=100, ~8925=87...(25) H LYS 76 + HB VAL 82 OK 62 62 100 100 5.8-7.8 ~8821=88, ~8653=84...(11) HZ2 TRP 88 + HB2 ARG 109 OK 42 42 100 100 1.9-4.8 9267/3.0=99...(33) Violated in 0 structures by 0.00 A. Peak 10804 from aliabs.peaks (1.75, 2.69, 42.22 ppm; 5.76 A): 1 out of 4 assignments used, quality = 0.76: HB3 ARG 35 + HB2 ASP 32 OK 76 85 90 100 2.4-7.6 11168/1.8=82, ~11169=71...(10) HG LEU 39 - HB2 ASP 32 poor 18 73 25 - 6.1-9.8 HD2 LYS 36 - HB2 ASP 32 poor 7 89 35 24 2.0-9.9 2.9/10805=10...(3) HG LEU 66 - HB2 ASP 32 far 0 96 0 - 7.8-14.1 Violated in 9 structures by 0.48 A. Peak 10805 from aliabs.peaks (1.43, 2.69, 42.22 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.73: HB2 ARG 35 + HB2 ASP 32 OK 73 73 100 100 2.1-6.4 1.8/10804=90, ~11168=82...(13) HG2 LYS 36 - HB2 ASP 32 poor 16 65 40 61 3.9-10.7 10781/10820=33...(5) HB3 LYS 123 - HB2 ASP 32 far 4 78 5 - 7.7-20.3 HG2 LYS 24 - HB2 ASP 32 lone 1 92 25 3 5.5-14.4 Violated in 0 structures by 0.00 A. Peak 10806 from aliabs.peaks (1.02, 2.69, 42.22 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 116 - HB2 ASP 32 far 0 97 0 - 8.3-13.6 QD1 LEU 116 - HB2 ASP 32 far 0 87 0 - 9.0-14.8 Violated in 20 structures by 2.33 A. Peak 10807 from aliabs.peaks (1.79, 3.78, 61.72 ppm; 6.18 A): 4 out of 9 assignments used, quality = 0.98: HB3 ARG 35 + HA TYR 27 OK 82 83 100 100 2.4-7.2 2.9/8044=71...(22) HG LEU 39 + HA TYR 27 OK 78 92 85 100 3.3-8.0 2.1/8046=100, ~11186=34...(21) HD2 LYS 34 + HA TYR 27 OK 30 99 70 43 4.1-10.5 549/4.9=16, 857/8046=9...(9) HG LEU 66 + HA TYR 27 OK 26 65 45 89 5.4-11.5 ~8403=67, 850/8046=28...(10) HD3 LYS 34 - HA TYR 27 poor 17 95 65 28 5.5-11.5 538/4.9=14, 623/8045=4...(6) HB2 LYS 24 - HA TYR 27 far 6 63 10 - 6.3-10.7 HB2 PRO 12 - HA TYR 27 far 3 60 5 - 4.2-24.0 HG2 PRO 57 - HA TYR 27 far 0 96 0 - 9.6-15.9 HB3 ARG 55 - HA TYR 27 far 0 100 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 10808 from aliabs.peaks (1.43, 3.78, 61.72 ppm; 5.74 A): 2 out of 4 assignments used, quality = 0.84: HB2 ARG 35 + HA TYR 27 OK 73 78 95 99 1.5-7.6 2.9/8044=62...(26) HG2 LYS 36 + HA TYR 27 OK 39 71 55 99 5.1-9.4 3.0/10971=81...(23) HG2 LYS 24 - HA TYR 27 far 4 89 5 - 5.7-12.0 HG LEU 116 - HA TYR 27 far 0 73 0 - 7.8-15.3 Violated in 0 structures by 0.00 A. Peak 10811 from aliabs.peaks (7.80, 2.97, 38.91 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10813 from aliabs.peaks (6.67, 1.87, 32.12 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.98: * QE TYR 27 + HB2 LYS 36 OK 98 98 100 100 1.9-5.7 4789/3.0=84...(28) Violated in 0 structures by 0.00 A. Peak 10814 from aliabs.peaks (7.16, 1.87, 32.12 ppm; 5.02 A): 2 out of 5 assignments used, quality = 0.93: QD TYR 27 + HB2 LYS 36 OK 74 78 95 100 2.0-7.6 2.2/10813=59, ~9779=51...(30) H LYS 36 + HB2 LYS 36 OK 71 71 100 100 2.1-3.6 3.9=100 QD TYR 117 - HB3 LYS 48 far 7 69 10 - 5.6-10.9 QD TYR 117 - HB2 LYS 48 far 0 65 0 - 6.8-11.6 QE TYR 115 - HB2 LYS 36 far 0 93 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 10815 from aliabs.peaks (6.66, 2.83, 39.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.74: QE TYR 27 + HB2 ASP 40 OK 74 90 90 91 2.7-8.9 10816/3.0=62...(9) QE TYR 27 - HB3 ASN 54 poor 9 47 20 - 6.3-18.8 Violated in 7 structures by 0.41 A. Peak 10816 from aliabs.peaks (6.68, 4.42, 57.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.69: QE TYR 27 + HA ASP 40 OK 69 100 70 99 3.7-10.4 4809/5.0=63...(10) Violated in 9 structures by 0.97 A. Peak 10817 from aliabs.peaks (7.24, 2.83, 39.41 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: H GLU 37 + HB2 ASP 40 OK 83 83 100 100 4.1-6.2 2.8/757=88, ~883=81...(22) QD PHE 45 - HB2 ASP 40 far 4 87 5 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 10818 from aliabs.peaks (1.08, 4.36, 52.38 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 26 + HA ASP 65 OK 100 100 100 100 1.4-4.2 10901=100, 2.1/10902=88...(29) HG2 ARG 35 - HA ASP 65 far 11 71 15 - 5.4-11.6 HB2 LEU 116 - HA ASP 65 far 0 68 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 10819 from aliabs.peaks (1.68, 4.36, 52.38 ppm; 6.80 A): 5 out of 9 assignments used, quality = 1.00: HB2 MET 68 + HA ASP 65 OK 100 100 100 100 4.5-6.9 11529/3.0=95, ~11480=61...(20) HG LEU 26 + HA ASP 65 OK 93 93 100 100 2.3-6.2 2.1/10901=100...(22) HB2 LEU 95 + HA ASP 65 OK 68 97 70 100 3.7-9.6 ~8730=77, ~9853=76...(21) HB3 LEU 26 + HA ASP 65 OK 60 60 100 100 3.1-6.6 3.1/10901=100...(20) HB3 LEU 95 + HA ASP 65 OK 49 65 75 100 4.5-9.9 ~8730=77, ~9853=76...(19) HG LEU 97 - HA ASP 65 far 15 99 15 - 5.4-14.6 HB2 PRO 57 - HA ASP 65 poor 9 87 25 42 5.5-10.0 3.0/1485=15...(5) HD3 LYS 93 - HA ASP 65 far 5 97 5 - 7.9-14.9 HB VAL 71 - HA ASP 65 far 0 97 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 10820 from aliabs.peaks (1.48, 4.36, 52.38 ppm; 6.52 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 29 + HA ASP 65 OK 100 100 100 100 3.7-7.5 3.1/8062=100...(19) HB3 LEU 66 + HA ASP 65 OK 89 89 100 100 4.2-5.7 3.9/6634=99, 3.1/9885=90...(10) HG2 LYS 34 - HA ASP 65 far 0 73 0 - 8.4-16.0 HD3 LYS 114 - HA ASP 65 far 0 99 0 - 9.3-16.6 HG13 ILE 101 - HA ASP 65 far 0 98 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 10821 from aliabs.peaks (3.17, 6.94, 131.34 ppm; 4.96 A): 0 out of 3 assignments used, quality = 0.00: HB2 TRP 17 - QD PHE 23 poor 20 99 20 - 5.0-15.3 HA LEU 39 - QD PHE 23 far 6 57 10 - 4.2-16.2 HD3 ARG 55 - QD PHE 23 far 0 65 0 - 7.0-20.8 Violated in 18 structures by 3.38 A. Peak 10822 from aliabs.peaks (2.75, 6.94, 131.34 ppm; 6.80 A): 0 out of 8 assignments used, quality = 0.00: HB3 ASP 40 - QD PHE 23 far 10 100 10 - 5.0-19.2 HB3 PHE 43 - QD PHE 23 far 10 98 10 - 5.3-20.8 HB2 PHE 38 - QD PHE 23 far 10 96 10 - 8.0-16.8 HB2 ASN 96 - QD PHE 23 lone 4 97 30 14 3.4-17.1 8067/4798=9, 10932/4798=3 HB3 ASP 16 - QD PHE 23 lone 2 97 30 6 5.4-19.3 9364/8238=2, 9365/4797=1 HB2 ASN 54 - QD PHE 23 far 0 97 0 - 8.6-23.3 HB2 ASP 41 - QD PHE 23 far 0 87 0 - 9.0-20.9 HG3 GLN 111 - QD PHE 23 far 0 57 0 - 9.4-20.3 Violated in 12 structures by 1.10 A. Peak 10823 from aliabs.peaks (3.86, 2.97, 38.91 ppm; 5.66 A): 5 out of 8 assignments used, quality = 0.97: HA LYS 36 + HB3 TYR 27 OK 80 100 80 100 4.4-8.7 11205/4.5=68, ~10971=48...(21) HA ALA 104 + HB2 PHE 106 OK 59 60 100 100 4.8-5.7 3.6/9229=81, 7234/4.0=74...(8) HA MET 68 + HB3 PHE 67 OK 33 33 100 100 4.3-5.6 2.9/6667=78, ~6668=64...(18) HA LEU 66 + HB3 TYR 27 OK 23 83 35 80 4.9-12.7 4.0/8403=61...(6) HA LEU 66 + HB3 PHE 67 OK 22 23 100 96 5.4-6.0 3.6/6655=78, 6671/4.4=35...(11) HA LYS 36 - HB3 PHE 67 poor 15 33 45 - 4.6-11.3 HA MET 68 - HB3 TYR 27 far 0 100 0 - 8.1-13.0 HA LEU 72 - HB3 PHE 67 far 0 31 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 10824 from aliabs.peaks (1.59, 2.97, 38.91 ppm; 6.80 A): 5 out of 12 assignments used, quality = 0.96: HG3 LYS 36 + HB3 TYR 27 OK 57 96 60 100 5.4-9.7 3.8/11208=93...(27) HG3 ARG 109 + HB2 PHE 106 OK 53 53 100 100 4.9-8.3 ~3429=68, ~3428=67...(38) HB2 LEU 66 + HB3 TYR 27 OK 49 93 55 96 4.9-11.8 3.1/8403=84...(10) HG LEU 108 + HB2 PHE 106 OK 47 60 90 88 6.0-8.4 9239/4.6=47...(8) HB2 LEU 66 + HB3 PHE 67 OK 27 28 100 96 4.7-5.9 4.4/6655=81...(9) HG3 ARG 145 - HB2 PHE 106 poor 16 33 50 - 3.5-21.2 HG2 ARG 145 - HB2 PHE 106 poor 15 33 45 - 3.1-21.0 HG2 ARG 144 - HB2 PHE 106 poor 13 64 20 - 6.7-18.9 HG3 ARG 144 - HB2 PHE 106 poor 12 47 25 - 6.7-19.0 HG3 LYS 36 - HB3 PHE 67 poor 7 29 25 - 7.0-12.2 HG3 ARG 124 - HB3 PHE 67 far 4 29 15 - 6.6-12.5 HB2 LEU 97 - HB2 PHE 106 far 3 62 5 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 10825 from aliabs.peaks (5.84, 4.20, 61.03 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10826 from aliabs.peaks (7.36, 4.20, 61.03 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 43 + HA PHE 43 OK 95 95 100 100 1.6-3.1 3.1=100 H ASP 41 + HA PHE 43 OK 72 83 100 87 6.9-7.6 6301/2.8=71, 6348/3.6=31...(4) QD PHE 43 - HA PHE 45 poor 17 49 35 - 8.1-8.6 H LYS 114 - HA PHE 43 far 10 68 15 - 7.9-11.0 H ASP 41 - HA PHE 45 far 4 41 10 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 10827 from aliabs.peaks (0.71, 4.20, 61.03 ppm; 5.75 A): 2 out of 4 assignments used, quality = 0.87: QD2 LEU 39 + HA PHE 43 OK 69 92 85 88 4.7-8.6 11213/2.8=42...(10) QD2 LEU 66 + HA PHE 43 OK 57 73 90 87 3.8-8.7 11213/2.8=39...(11) QD2 LEU 66 - HA PHE 45 far 0 35 0 - 8.1-14.1 QD2 LEU 39 - HA PHE 45 far 0 47 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 10828 from aliabs.peaks (1.05, 4.20, 61.03 ppm; 5.35 A): 2 out of 11 assignments used, quality = 0.98: QD2 LEU 116 + HA PHE 43 OK 87 96 95 96 3.1-7.0 10732/4.9=33...(21) QG2 VAL 53 + HA PHE 43 OK 87 87 100 100 1.6-3.5 10633/3.1=73, ~10631=63...(22) HB2 LEU 116 - HA PHE 43 far 10 98 10 - 6.3-9.7 QG2 VAL 53 - HA PHE 45 poor 9 43 20 - 6.4-8.6 QD2 LEU 116 - HA PHE 45 far 3 50 5 - 5.7-10.1 QD2 LEU 69 - HA PHE 43 far 0 68 0 - 7.2-12.5 HG3 LYS 114 - HA PHE 43 far 0 99 0 - 7.3-10.7 HB2 LEU 116 - HA PHE 45 far 0 53 0 - 7.6-12.6 QG2 THR 110 - HA PHE 43 far 0 100 0 - 9.1-12.2 HG2 ARG 35 - HA PHE 43 far 0 97 0 - 9.8-15.7 QD2 LEU 69 - HA ILE 101 far 0 45 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 10829 from aliabs.peaks (1.29, 4.20, 61.03 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.76: QB ALA 104 + HA ILE 101 OK 65 76 85 100 4.0-5.9 10198/3.8=53...(25) QG2 THR 102 + HA ILE 101 OK 33 43 100 76 3.4-4.8 10176/3.0=22...(14) QG2 THR 99 - HA ILE 101 far 0 41 0 - 6.0-7.2 HG3 LYS 24 - HA PHE 43 far 0 97 0 - 8.1-20.5 HG3 LYS 24 - HA ILE 101 far 0 71 0 - 8.4-23.6 Violated in 6 structures by 0.07 A. Peak 10830 from aliabs.peaks (1.67, 4.22, 60.96 ppm; 4.09 A): 2 out of 11 assignments used, quality = 1.00: HD3 LYS 48 + HA PHE 45 OK 96 100 100 96 1.7-5.3 3.0/10671=44...(12) HD2 LYS 48 + HA PHE 45 OK 95 99 100 96 1.8-3.7 3.0/10671=44...(12) HG LEU 97 - HA ILE 101 far 9 94 10 - 4.7-11.5 HB2 LYS 114 - HA PHE 43 far 0 38 0 - 6.5-10.0 HD2 LYS 48 - HA PHE 43 far 0 55 0 - 7.4-10.3 HD3 LYS 48 - HA PHE 43 far 0 57 0 - 7.5-10.9 HD3 LYS 93 - HA ILE 101 far 0 97 0 - 8.2-17.9 HG LEU 26 - HA PHE 43 far 0 45 0 - 8.2-12.5 HB2 PRO 57 - HA ILE 101 far 0 89 0 - 8.3-14.8 HG2 ARG 89 - HA ILE 101 far 0 97 0 - 8.7-15.0 HB3 LEU 26 - HA PHE 43 far 0 32 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 10831 from aliabs.peaks (6.33, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.95: QD TYR 119 + HB3 PHE 45 OK 95 100 95 100 2.4-8.3 4753/2.4=93...(10) Violated in 3 structures by 0.12 A. Peak 10832 from aliabs.peaks (8.54, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: H MET 46 + HB3 PHE 45 OK 99 99 100 100 2.8-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 10833 from aliabs.peaks (8.80, 3.45, 38.81 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: H PHE 45 + HB3 PHE 45 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 10835 from aliabs.peaks (3.07, 7.11, 130.50 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 49 + QE PHE 45 OK 99 99 100 100 1.8-5.4 10667/2.2=96, 9828=95...(19) HE3 LYS 34 - QE PHE 45 far 5 96 5 - 8.0-23.1 HE2 LYS 34 - QE PHE 45 far 0 90 0 - 9.4-22.7 Violated in 0 structures by 0.00 A. Peak 10836 from aliabs.peaks (2.83, 7.11, 130.50 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HE3 LYS 114 - QE PHE 45 far 0 96 0 - 8.6-12.1 HB2 ASN 128 - QE PHE 45 far 0 63 0 - 8.7-13.1 HB2 ASP 40 - QE PHE 45 far 0 100 0 - 8.8-13.2 Violated in 20 structures by 1.93 A. Peak 10837 from aliabs.peaks (2.10, 7.11, 130.50 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 100 100 100 100 1.7-7.0 1.8/11550=93...(15) HG2 GLU 122 + QE PHE 45 OK 98 98 100 100 2.6-5.7 3.0/9446=99...(19) HD2 ARG 49 + QE PHE 45 OK 83 83 100 100 2.0-6.3 1.8/9828=97, ~10667=84...(15) HB2 PRO 129 + QE PHE 45 OK 59 92 95 68 5.4-8.8 3959/10301=26...(9) HB VAL 53 - QE PHE 45 far 0 65 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 10838 from aliabs.peaks (1.94, 7.11, 130.50 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HB2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.8-8.0 1.8/10301=91...(18) HB3 GLU 122 + QE PHE 45 OK 96 96 100 100 3.0-5.0 1.8/9446=100...(19) HB3 LEU 132 - QE PHE 45 far 15 100 15 - 7.8-11.4 HB2 LYS 34 - QE PHE 45 far 0 76 0 - 9.0-19.9 HB ILE 136 - QE PHE 45 far 0 100 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 10839 from aliabs.peaks (0.50, 7.11, 130.50 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10840 from aliabs.peaks (6.87, 2.95, 38.31 ppm; 6.42 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 23 - HB3 TYR 27 poor 6 32 20 - 6.8-17.3 HD2 HIS 14 - HB3 TYR 27 far 0 33 0 - 8.4-21.8 HD2 HIS 14 - HB2 PHE 106 far 0 77 0 - 9.5-25.8 Violated in 20 structures by 4.20 A. Peak 10841 from aliabs.peaks (6.94, 2.95, 38.31 ppm; 5.52 A): 1 out of 7 assignments used, quality = 0.21: QD TYR 112 + HB2 TYR 119 OK 21 62 45 77 5.1-10.3 10736/8149=52...(5) QD PHE 23 - HB3 TYR 27 poor 10 33 30 - 3.8-12.3 QD PHE 23 - HB3 PHE 67 far 5 100 5 - 6.8-12.5 QD TYR 112 - HB3 PHE 67 far 0 95 0 - 8.3-10.1 HD2 HIS 10 - HB2 PHE 106 far 0 77 0 - 9.2-30.8 QD TYR 112 - HB2 PHE 106 far 0 68 0 - 9.3-11.6 QD TYR 112 - HB3 TYR 27 far 0 28 0 - 9.5-16.2 Violated in 18 structures by 1.97 A. Peak 10842 from aliabs.peaks (6.85, 3.02, 38.31 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 67 + HB2 PHE 67 OK 97 97 100 100 2.3-2.8 2.6=100 QD PHE 67 + HB3 ASP 65 OK 36 37 100 96 3.8-6.1 6668/6666=38...(11) HZ PHE 23 - HB3 ASP 65 far 0 26 0 - 8.6-15.8 Violated in 0 structures by 0.00 A. Peak 10843 from aliabs.peaks (1.20, 3.02, 38.31 ppm; 6.80 A): 6 out of 14 assignments used, quality = 1.00: QD1 LEU 26 + HB2 PHE 67 OK 100 100 100 100 1.6-5.7 8408/3.7=94, 8441/4.4=61...(32) QD1 LEU 69 + HB2 PHE 67 OK 57 90 75 84 5.8-8.7 4.7/8448=39, 8441/4.4=27...(13) QD1 LEU 26 + HB3 ASP 65 OK 41 41 100 100 1.5-6.2 10902/3.0=100...(29) QD1 LEU 69 + HB3 ASP 65 OK 27 33 100 83 3.6-7.8 4.7/8448=31, 9875/4.0=26...(14) HG13 ILE 56 + HB3 ASP 65 OK 24 41 75 78 6.0-11.5 ~1479=31, ~1458=27...(8) HG12 ILE 56 + HB3 ASP 65 OK 21 39 75 73 5.1-11.0 ~1479=31, ~1458=27...(8) HB3 LEU 108 - HB3 ASP 65 poor 12 41 30 - 6.9-12.3 HB2 LEU 72 - HB3 ASP 65 poor 10 35 30 - 6.6-10.9 QG2 THR 107 - HB3 ASP 65 poor 8 30 25 - 7.5-10.5 QG2 THR 18 - HB3 ASP 65 poor 7 36 20 - 5.9-18.5 HG12 ILE 56 - HB2 PHE 67 poor 7 98 25 29 8.0-14.0 8112/8115=10...(4) QG2 THR 18 - HB2 PHE 67 far 5 96 5 - 7.9-22.4 HG13 ILE 56 - HB2 PHE 67 far 0 100 0 - 8.4-14.1 HB2 LEU 72 - HB2 PHE 67 far 0 93 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 10844 from aliabs.peaks (0.99, 3.02, 38.31 ppm; 4.85 A): 5 out of 8 assignments used, quality = 0.99: QD1 LEU 29 + HB2 PHE 67 OK 94 97 100 96 1.8-6.3 8442/4.4=37, 8063=36...(24) QD1 LEU 116 + HB2 PHE 67 OK 57 87 70 93 5.1-7.2 ~10222=49, 8407/3.7=28...(17) QD1 LEU 29 + HB3 ASP 65 OK 38 38 100 100 1.3-5.3 8065/1.8=96, 8062/3.0=84...(26) HB2 LEU 39 + HB2 PHE 67 OK 28 99 30 94 4.6-9.6 ~8413=33, 3.2/8115=28...(21) HG3 ARG 35 + HB2 PHE 67 OK 24 71 60 56 1.9-7.4 4.5/1933=18, ~10802=9...(15) HG3 ARG 35 - HB3 ASP 65 poor 9 24 40 - 4.3-12.0 QD1 LEU 116 - HB3 ASP 65 poor 9 31 30 - 5.8-7.6 HB2 LEU 39 - HB3 ASP 65 far 2 39 5 - 5.2-12.2 Violated in 0 structures by 0.00 A. Peak 10845 from aliabs.peaks (0.55, 1.26, 25.30 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.98: QG2 ILE 58 + HG3 LYS 61 OK 85 90 95 99 4.0-6.2 8279/3.8=63, 8322/4.9=52...(15) QG2 ILE 58 + HG2 LYS 61 OK 84 85 100 99 3.9-5.9 8279/3.8=63, 8322/4.9=52...(17) QD1 ILE 58 - HG2 LYS 61 far 5 92 5 - 6.0-8.6 QD1 ILE 58 - HG3 LYS 61 far 0 97 0 - 6.8-8.7 Violated in 4 structures by 0.03 A. Peak 10847 from aliabs.peaks (4.13, 1.58, 26.40 ppm; 6.80 A): 4 out of 7 assignments used, quality = 0.99: HA LEU 126 + HG3 ARG 124 OK 92 92 100 100 4.3-8.1 4.0/10676=97...(18) HA3 GLY 125 + HG3 ARG 124 OK 82 83 100 99 3.8-7.0 ~7562=75, ~7561=73...(11) HA GLU 120 + HG3 ARG 124 OK 37 57 100 65 2.5-6.7 4299/10676=25...(8) HB THR 110 + HG3 ARG 109 OK 36 37 100 99 2.8-6.4 ~11127=70, 3.0/9279=47...(11) HA ARG 145 - HG3 ARG 109 lone 2 66 45 7 4.8-15.6 5.3/3572=2, 5.3/3572=2 HA LYS 76 - HG3 ARG 124 far 0 78 0 - 9.8-14.9 HA THR 99 - HG3 ARG 109 far 0 46 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 10848 from aliabs.peaks (4.43, 1.18, 21.56 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 58 - QG2 THR 18 far 0 100 0 - 5.2-15.1 HA PRO 57 - QG2 THR 18 far 0 90 0 - 6.0-17.7 HA ASP 40 - QG2 THR 18 far 0 99 0 - 9.4-25.3 HA PRO 33 - QG2 THR 18 far 0 83 0 - 9.7-25.2 Violated in 0 structures by 0.00 A. Peak 10849 from aliabs.peaks (4.44, 4.43, 70.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 18 + HB THR 18 OK 100 100 - 100 Peak 10850 from aliabs.peaks (4.32, 4.32, 60.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 18 + HA THR 18 OK 100 100 - 100 Peak 10851 from aliabs.peaks (4.31, 1.18, 21.56 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: HA THR 18 + QG2 THR 18 OK 92 99 100 93 2.0-3.2 3.2=89, 3.0/11271=35, ~11260=9 HA PRO 12 - QG2 THR 18 far 4 73 5 - 4.3-13.3 Violated in 7 structures by 0.04 A. Peak 10852 from aliabs.peaks (4.32, 4.43, 70.67 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HA THR 18 + HB THR 18 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 12 - HB THR 18 far 0 90 0 - 6.0-15.7 HA ILE 56 - HB THR 18 far 0 68 0 - 8.4-22.0 Violated in 0 structures by 0.00 A. Peak 10853 from aliabs.peaks (1.19, 4.43, 70.67 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 18 + HB THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 56 - HB THR 18 far 0 100 0 - 7.5-22.0 QD1 LEU 26 - HB THR 18 far 0 97 0 - 8.3-21.5 HG13 ILE 56 - HB THR 18 far 0 95 0 - 8.4-22.8 Violated in 0 structures by 0.00 A. Peak 10854 from aliabs.peaks (1.18, 4.32, 60.91 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 18 + HA THR 18 OK 99 99 100 100 2.0-3.2 3.2=100 HG12 ILE 56 - HA THR 18 far 0 98 0 - 8.2-20.2 QD1 LEU 26 - HA THR 18 far 0 85 0 - 8.7-20.1 HG13 ILE 56 - HA THR 18 far 0 78 0 - 9.4-21.1 Violated in 0 structures by 0.00 A. Peak 10855 from aliabs.peaks (4.44, 4.32, 60.91 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: HB THR 18 + HA THR 18 OK 100 100 100 100 2.3-3.0 3.0=100 HA ILE 58 - HA THR 18 far 0 100 0 - 7.4-15.8 HA PRO 57 - HA THR 18 far 0 73 0 - 9.4-20.2 Violated in 0 structures by 0.00 A. Peak 10856 from aliabs.peaks (3.72, 1.18, 21.56 ppm; 5.70 A): 0 out of 4 assignments used, quality = 0.00: HA3 GLY 15 - QG2 THR 18 poor 17 57 30 - 3.4-10.6 QA GLY 2 - QG2 THR 18 far 3 63 5 - 2.2-28.1 HA2 GLY 15 - QG2 THR 18 lone 1 81 25 3 3.2-10.5 8358/8353=1 HA LEU 108 - QG2 THR 18 far 0 93 0 - 9.9-22.0 Violated in 15 structures by 1.53 A. Peak 10857 from aliabs.peaks (4.84, 1.18, 21.56 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.66: HA TRP 17 + QG2 THR 18 OK 66 85 100 78 3.1-6.1 3.6/11271=76, ~7462=4 HA ASN 54 - QG2 THR 18 far 0 76 0 - 9.5-23.9 Violated in 7 structures by 0.18 A. Peak 10858 from aliabs.peaks (7.07, 1.18, 21.56 ppm; 6.33 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 67 - QG2 THR 18 far 5 98 5 - 7.1-22.0 Violated in 20 structures by 8.45 A. Peak 10859 from aliabs.peaks (7.07, 4.32, 60.91 ppm; 6.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 10860 from aliabs.peaks (7.05, 4.86, 55.44 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 10861 from aliabs.peaks (4.36, 4.86, 55.44 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 30 - HA TRP 17 far 0 68 0 - 6.9-23.9 HA ASP 65 - HA TRP 17 far 0 100 0 - 8.3-19.8 HA ILE 56 - HA TRP 17 far 0 83 0 - 9.6-19.2 Violated in 20 structures by 7.24 A. Peak 10862 from aliabs.peaks (4.27, 4.86, 55.44 ppm; 4.97 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 95 - HA TRP 17 far 0 99 0 - 9.5-24.2 Violated in 20 structures by 10.71 A. Peak 10863 from aliabs.peaks (1.84, 1.18, 21.56 ppm; 5.15 A): 0 out of 6 assignments used, quality = 0.00: HB2 LYS 24 - QG2 THR 18 far 7 65 10 - 4.9-18.3 HB2 MET 11 - QG2 THR 18 far 3 68 5 - 3.4-16.9 HB3 GLU 28 - QG2 THR 18 lone 0 92 25 1 2.3-16.4 HD3 LYS 36 - QG2 THR 18 far 0 81 0 - 8.2-26.5 HB2 LYS 93 - QG2 THR 18 far 0 100 0 - 8.4-21.9 HB3 MET 68 - QG2 THR 18 far 0 83 0 - 9.1-21.3 Violated in 15 structures by 2.97 A. Peak 10864 from aliabs.peaks (2.01, 1.18, 21.56 ppm; 5.52 A): 0 out of 5 assignments used, quality = 0.00: HB ILE 56 - QG2 THR 18 far 12 78 15 - 5.2-16.7 QE MET 11 - QG2 THR 18 far 5 93 5 - 1.9-12.7 HB VAL 63 - QG2 THR 18 lone 4 100 30 12 2.9-14.1 2.1/8353=7, 4.4/6616=4 QE MET 59 - QG2 THR 18 far 0 100 0 - 7.8-17.7 HB2 GLN 111 - QG2 THR 18 far 0 92 0 - 9.4-21.8 Violated in 15 structures by 2.35 A. Peak 10865 from aliabs.peaks (2.12, 1.18, 21.56 ppm; 4.71 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLN 25 - QG2 THR 18 lone 2 78 35 6 3.8-15.3 9867/8353=6 HB3 LYS 36 - QG2 THR 18 far 0 81 0 - 7.5-24.6 HG2 GLN 111 - QG2 THR 18 far 0 100 0 - 9.1-20.8 HB VAL 53 - QG2 THR 18 far 0 99 0 - 9.5-23.0 HG2 PRO 33 - QG2 THR 18 far 0 76 0 - 9.9-25.6 Violated in 17 structures by 4.25 A. Peak 10866 from aliabs.peaks (4.52, 1.25, 25.30 ppm; 5.41 A): 4 out of 6 assignments used, quality = 1.00: HA ASP 13 + HG2 LYS 61 OK 93 98 95 100 3.1-8.3 8005/3.0=91, 8006/3.0=88...(17) HA ASP 13 + HG3 LYS 61 OK 89 94 95 100 2.4-9.3 8005/3.0=91, 8006/3.0=88...(17) HA HIS 14 + HG3 LYS 61 OK 43 97 55 81 3.5-13.3 9855/3.0=29, 9854/3.8=27...(13) HA HIS 14 + HG2 LYS 61 OK 41 100 50 82 3.9-12.2 9855/3.0=29, 9854/3.8=27...(16) HA PRO 98 - HG2 LYS 61 far 9 57 15 - 6.2-12.2 HA PRO 98 - HG3 LYS 61 far 3 52 5 - 6.9-11.7 Violated in 1 structures by 0.11 A. Peak 10867 from aliabs.peaks (4.37, 0.95, 20.53 ppm; 4.51 A): 2 out of 5 assignments used, quality = 1.00: HA ASP 65 + QG2 VAL 63 OK 100 100 100 100 2.5-5.8 3.0/11453=63...(19) HA ILE 56 + QG2 VAL 63 OK 72 81 95 93 3.6-6.5 3.0/1804=36, 4.2/9866=33...(15) HA ASN 96 - QG2 VAL 63 poor 19 96 20 - 5.1-11.6 HA ASP 30 - QG2 VAL 63 far 0 71 0 - 8.4-13.3 HA TYR 70 - QG2 VAL 63 far 0 87 0 - 9.5-13.2 Violated in 1 structures by 0.01 A. Peak 10868 from aliabs.peaks (4.06, 4.05, 59.76 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HA LYS 24 + HA LYS 24 OK 99 99 - 100 Peak 10869 from aliabs.peaks (3.05, 4.05, 59.76 ppm; 5.49 A): 2 out of 9 assignments used, quality = 0.69: HB3 ASP 65 + HA LYS 24 OK 59 99 65 92 4.4-8.8 10901/11310=67...(15) HB2 PHE 67 + HA LYS 24 OK 24 80 30 99 5.7-12.4 1.8/11315=99, ~11327=8...(8) HB2 TYR 27 - HA LYS 24 poor 17 94 30 61 2.9-10.4 10861/8053=20...(8) HE2 LYS 36 - HA LYS 24 far 4 75 5 - 5.7-16.3 HE2 LYS 34 - HA LYS 24 lone 3 98 25 11 4.3-15.2 1943/11315=6 HB3 ASP 30 - HA LYS 24 lone 3 70 45 8 3.5-13.8 8450/11317=2...(4) HE3 LYS 34 - HA LYS 24 lone 2 95 25 9 4.4-15.5 1943/11315=4 HE3 LYS 36 - HA LYS 24 far 0 72 0 - 7.1-15.4 HB2 HIS 10 - HA LYS 24 far 0 99 0 - 8.7-30.8 Violated in 12 structures by 0.72 A. Peak 10870 from aliabs.peaks (2.92, 4.05, 59.76 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.36: HE3 LYS 93 + HA LYS 24 OK 36 80 45 100 5.4-23.6 10892/11310=80...(22) HB3 HIS 14 - HA LYS 24 far 10 100 10 - 4.9-22.0 HB3 ASP 32 - HA LYS 24 far 9 59 15 - 3.0-11.1 HE3 LYS 61 - HA LYS 24 far 5 98 5 - 6.0-21.4 HE2 LYS 61 - HA LYS 24 far 0 100 0 - 6.6-22.2 Violated in 20 structures by 3.33 A. Peak 10871 from aliabs.peaks (1.90, 4.05, 59.76 ppm; 3.87 A): 1 out of 9 assignments used, quality = 1.00: HB3 LYS 24 + HA LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 68 - HA LYS 24 poor 19 88 30 71 3.0-12.2 11328/3.0=14...(19) HB2 GLN 62 - HA LYS 24 poor 13 100 25 51 4.5-15.1 ~11371=21, 10881/3.0=9...(12) HB2 LYS 36 - HA LYS 24 far 0 75 0 - 5.5-15.3 HG3 PRO 12 - HA LYS 24 far 0 70 0 - 6.1-25.9 HB2 MET 59 - HA LYS 24 far 0 92 0 - 6.5-15.7 HB3 LEU 69 - HA LYS 24 far 0 98 0 - 7.3-14.0 HB3 GLN 111 - HA LYS 24 far 0 100 0 - 7.9-16.4 HB3 LYS 93 - HA LYS 24 far 0 98 0 - 8.2-20.2 Violated in 0 structures by 0.00 A. Peak 10872 from aliabs.peaks (1.80, 4.05, 59.76 ppm; 3.96 A): 1 out of 12 assignments used, quality = 0.86: HB2 LYS 24 + HA LYS 24 OK 86 86 100 100 2.3-3.0 3.0=100 HB3 MET 68 - HA LYS 24 poor 17 70 30 81 3.4-13.5 11323/3.0=14, 2.9/463=12...(27) HD2 LYS 34 - HA LYS 24 far 15 99 15 - 4.3-13.0 HG2 PRO 57 - HA LYS 24 far 5 100 5 - 4.9-16.8 HG LEU 72 - HA LYS 24 far 5 92 5 - 4.5-17.8 HG LEU 39 - HA LYS 24 far 3 70 5 - 4.8-12.5 HD3 LYS 34 - HA LYS 24 far 0 100 0 - 5.8-12.9 HB3 LEU 72 - HA LYS 24 far 0 96 0 - 5.9-18.3 HB3 MET 59 - HA LYS 24 far 0 82 0 - 5.9-14.2 HD3 LYS 36 - HA LYS 24 far 0 72 0 - 6.0-14.1 HB3 ARG 55 - HA LYS 24 far 0 91 0 - 8.7-18.9 HB2 MET 11 - HA LYS 24 far 0 84 0 - 8.8-25.6 Violated in 0 structures by 0.00 A. Peak 10873 from aliabs.peaks (1.64, 4.05, 59.76 ppm; 4.34 A): 1 out of 9 assignments used, quality = 0.98: HD2 LYS 24 + HA LYS 24 OK 98 98 100 100 1.9-4.1 11312=98, 11364/11310=80...(9) HB3 LEU 26 - HA LYS 24 poor 19 97 20 - 4.4-8.6 HB2 LEU 95 - HA LYS 24 far 9 59 15 - 3.8-13.8 HB3 LEU 64 - HA LYS 24 far 5 98 5 - 4.9-13.6 HB VAL 71 - HA LYS 24 far 3 59 5 - 5.7-14.5 HG3 LYS 34 - HA LYS 24 far 0 98 0 - 6.1-13.2 HB2 PRO 57 - HA LYS 24 far 0 80 0 - 7.0-17.4 HG LEU 108 - HA LYS 24 far 0 59 0 - 7.0-16.3 HD3 LYS 93 - HA LYS 24 far 0 62 0 - 7.1-21.5 Violated in 0 structures by 0.00 A. Peak 10874 from aliabs.peaks (1.44, 4.05, 59.76 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.98: HG2 LYS 24 + HA LYS 24 OK 98 98 100 100 2.1-4.0 4.0=98, 1.8/11311=74...(6) HG3 LYS 93 - HA LYS 24 far 0 77 0 - 6.5-21.1 HD2 LYS 114 - HA LYS 24 far 0 95 0 - 8.8-21.7 HG12 ILE 91 - HA LYS 24 far 0 100 0 - 9.1-19.8 Violated in 1 structures by 0.00 A. Peak 10875 from aliabs.peaks (1.32, 4.05, 59.76 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.95: HG3 LYS 24 + HA LYS 24 OK 95 95 100 100 2.1-4.3 4.0=100 QB ALA 104 - HA LYS 24 far 0 75 0 - 7.4-16.7 QB ALA 60 - HA LYS 24 far 0 80 0 - 7.9-15.1 Violated in 0 structures by 0.00 A. Peak 10876 from aliabs.peaks (4.04, 1.90, 32.61 ppm; 5.32 A): 5 out of 13 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 25 + HB3 LYS 24 OK 78 95 100 83 3.9-5.9 3.6/11353=41...(10) HA VAL 63 + HB2 GLN 62 OK 76 77 100 99 5.1-6.2 3.2/8342=83, ~8366=47...(13) HA LEU 26 + HB3 LYS 24 OK 42 87 55 89 6.0-8.0 2.9/11353=44, ~11347=39...(14) HA LYS 24 + HB2 GLN 62 OK 23 98 30 78 4.5-15.1 ~11371=43, 3.0/10881=14...(14) HA VAL 63 - HB3 LYS 24 poor 20 78 25 - 5.3-13.3 HA GLN 25 - HB2 GLN 62 poor 10 94 25 44 5.2-11.4 1798/8342=32...(4) HB THR 107 - HB3 LYS 24 far 0 90 0 - 8.0-18.9 HA LYS 24 - HB3 LYS 93 far 0 59 0 - 8.2-20.2 HA LEU 26 - HB2 GLN 62 far 0 86 0 - 8.4-15.9 HB THR 107 - HB2 GLN 62 far 0 90 0 - 8.9-13.7 HA GLN 25 - HB3 LYS 93 far 0 54 0 - 9.0-16.7 HD2 PRO 33 - HB3 LYS 24 far 0 98 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 10877 from aliabs.peaks (4.04, 1.81, 32.61 ppm; 4.69 A): 3 out of 9 assignments used, quality = 1.00: * HA LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 25 + HB2 LYS 24 OK 57 95 100 61 3.6-6.0 11308=19, 10876/1.8=15...(11) HA LEU 26 + HB2 LYS 24 OK 20 87 30 78 4.4-8.1 ~11347=29, ~11353=26...(15) HA VAL 63 - HB2 LYS 24 lone 2 78 35 6 4.9-12.6 10922/4.6=4, 10876/10881=2 HB THR 107 - HB2 MET 11 far 0 60 0 - 8.0-23.2 HB THR 107 - HB2 LYS 24 far 0 90 0 - 8.1-19.1 HD2 PRO 33 - HB2 LYS 24 far 0 98 0 - 8.6-15.8 HA LYS 24 - HB2 MET 11 far 0 69 0 - 8.8-25.6 HA VAL 63 - HB2 MET 11 far 0 50 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 10878 from aliabs.peaks (2.94, 1.90, 32.61 ppm; 6.80 A): 5 out of 14 assignments used, quality = 1.00: HE3 LYS 93 + HB3 LYS 24 OK 90 100 90 100 3.6-23.3 11335/3.0=99...(21) HE2 LYS 93 + HB3 LYS 24 OK 84 93 90 100 4.4-23.5 ~11335=96, ~10891=95...(25) HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 3.3-4.8 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 53 53 100 100 2.2-4.9 5.1=100 HB3 PHE 67 + HB3 LYS 24 OK 50 90 55 100 3.8-11.6 11315/3.0=100, ~10869=17...(5) HE3 LYS 61 - HB2 GLN 62 poor 15 73 80 26 3.0-9.8 8335/8347=14, 4.8/1759=7 HE2 LYS 61 - HB2 GLN 62 poor 15 82 75 24 2.5-9.9 8335/8347=12, 4.8/1759=7 HE2 LYS 61 - HB3 LYS 24 far 12 83 15 - 5.6-20.1 HE3 LYS 93 - HB2 GLN 62 poor 10 100 30 33 5.9-16.6 11335/10888=15...(4) HB3 HIS 14 - HB3 LYS 24 far 9 93 10 - 5.2-21.3 HE3 LYS 61 - HB3 LYS 24 far 7 73 10 - 6.0-19.3 HB2 TYR 115 - HB3 LYS 24 far 5 92 5 - 6.9-18.6 HE2 LYS 93 - HB2 GLN 62 lone 2 93 25 7 6.5-16.0 10909/10886=4 HB3 HIS 14 - HB2 GLN 62 lone 1 93 40 3 3.4-12.9 Violated in 0 structures by 0.00 A. Peak 10879 from aliabs.peaks (2.92, 1.81, 32.61 ppm; 5.22 A): 1 out of 9 assignments used, quality = 0.59: HE3 LYS 93 + HB2 LYS 24 OK 59 78 75 100 4.2-24.4 10891/3.0=94...(20) HE2 LYS 61 - HB2 LYS 24 far 15 100 15 - 5.1-20.7 HB3 HIS 14 - HB2 LYS 24 far 10 100 10 - 4.8-22.1 HE3 LYS 61 - HB2 LYS 24 far 10 99 10 - 4.5-20.0 HB3 ASP 32 - HB2 LYS 24 far 6 63 10 - 5.4-12.9 HB3 HIS 14 - HB2 MET 11 far 4 72 5 - 5.3-12.4 HE3 LYS 61 - HB2 MET 11 far 4 71 5 - 6.2-10.7 HE2 LYS 61 - HB2 MET 11 far 0 73 0 - 6.9-10.2 HE3 LYS 93 - HB2 MET 11 far 0 50 0 - 6.9-25.7 Violated in 14 structures by 2.31 A. Peak 10880 from aliabs.peaks (1.79, 1.81, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.76: HB2 LYS 24 + HB2 LYS 24 OK 63 63 - 100 HB2 MET 11 + HB2 MET 11 OK 37 37 - 100 Peak 10881 from aliabs.peaks (1.90, 1.81, 32.61 ppm; 3.94 A): 3 out of 19 assignments used, quality = 1.00: HB3 LYS 24 + HB2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 + HB2 LYS 24 OK 29 85 40 85 3.2-13.2 3.3/1989=17, ~11372=14...(24) HB2 GLN 62 + HB2 LYS 24 OK 23 100 30 78 1.9-13.0 3.0/11371=40...(13) HB2 MET 59 - HB2 LYS 24 far 9 90 10 - 3.7-14.9 HG3 PRO 12 - HB2 LYS 24 far 7 65 10 - 4.2-25.1 HG3 PRO 12 - HB2 MET 11 far 4 40 10 - 5.1-6.8 HB2 GLN 62 - HB2 MET 11 far 4 73 5 - 3.6-14.3 HB ILE 101 - HB2 MET 11 far 0 69 0 - 5.5-21.1 HB3 GLN 111 - HB2 LYS 24 far 0 100 0 - 6.4-17.7 HB2 ARG 144 - HB2 MET 11 far 0 46 0 - 6.5-41.4 HB2 MET 59 - HB2 MET 11 far 0 60 0 - 6.7-16.4 HB3 LEU 69 - HB2 LYS 24 far 0 98 0 - 6.8-15.4 HB2 LYS 36 - HB2 LYS 24 far 0 81 0 - 7.3-16.7 HB3 LYS 93 - HB2 LYS 24 far 0 100 0 - 7.4-21.1 HB3 LYS 93 - HB2 MET 11 far 0 71 0 - 8.1-22.8 HB3 LYS 24 - HB2 MET 11 far 0 73 0 - 8.6-23.9 HB3 GLN 111 - HB2 MET 11 far 0 73 0 - 8.6-23.0 HB ILE 101 - HB2 LYS 24 far 0 99 0 - 8.7-19.9 HB3 ARG 89 - HB2 MET 11 far 0 72 0 - 9.8-26.9 Violated in 0 structures by 0.00 A. Peak 10882 from aliabs.peaks (1.63, 1.81, 32.61 ppm; 3.72 A): 1 out of 14 assignments used, quality = 1.00: HD2 LYS 24 + HB2 LYS 24 OK 100 100 100 100 2.0-3.6 3.7=100 HB2 LEU 97 - HB2 LYS 24 far 7 73 10 - 4.0-15.0 HB3 LEU 64 - HB2 LYS 24 far 5 100 5 - 2.4-14.2 HB3 LEU 26 - HB2 LYS 24 far 4 89 5 - 3.6-10.0 HB2 PRO 57 - HB2 LYS 24 far 3 63 5 - 5.1-17.4 HB2 LEU 97 - HB2 MET 11 far 2 46 5 - 5.2-20.0 HG LEU 108 - HB2 LYS 24 far 0 78 0 - 5.5-17.4 HG3 LYS 34 - HB2 LYS 24 far 0 100 0 - 6.3-15.5 HB2 PRO 57 - HB2 MET 11 far 0 38 0 - 6.7-20.9 HD2 LYS 24 - HB2 MET 11 far 0 73 0 - 7.3-24.8 HG3 ARG 144 - HB2 MET 11 far 0 64 0 - 8.2-40.9 HB2 LYS 114 - HB2 MET 11 far 0 52 0 - 8.5-27.8 HB3 LEU 64 - HB2 MET 11 far 0 73 0 - 8.7-18.3 HG2 ARG 144 - HB2 MET 11 far 0 40 0 - 9.3-42.0 Violated in 0 structures by 0.00 A. Peak 10883 from aliabs.peaks (1.44, 1.81, 32.61 ppm; 4.19 A): 1 out of 8 assignments used, quality = 0.99: HG2 LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 LEU 66 - HB2 LYS 24 far 3 60 5 - 4.6-13.3 HG3 LYS 93 - HB2 LYS 24 far 0 73 0 - 6.1-21.6 HG3 LYS 93 - HB2 MET 11 far 0 46 0 - 6.3-23.0 HG2 LYS 24 - HB2 MET 11 far 0 71 0 - 6.8-26.8 HD2 LYS 114 - HB2 LYS 24 far 0 93 0 - 8.0-22.9 HB3 LYS 114 - HB2 MET 11 far 0 60 0 - 8.5-27.5 HG12 ILE 91 - HB2 LYS 24 far 0 100 0 - 9.3-21.4 Violated in 0 structures by 0.00 A. Peak 10884 from aliabs.peaks (1.29, 1.81, 32.61 ppm; 4.44 A): 1 out of 12 assignments used, quality = 0.92: HG3 LYS 24 + HB2 LYS 24 OK 92 92 100 100 2.2-3.0 3.0=100 QG2 THR 102 - HB2 MET 11 poor 10 50 20 - 3.4-19.9 HB3 LEU 97 - HB2 LYS 24 far 10 65 15 - 4.3-13.9 QG2 THR 99 - HB2 MET 11 far 7 48 15 - 4.5-19.4 HB3 LEU 97 - HB2 MET 11 far 2 40 5 - 5.5-20.5 HG3 LYS 61 - HB2 MET 11 far 2 37 5 - 5.9-12.5 HG3 LYS 24 - HB2 MET 11 far 0 61 0 - 6.3-26.4 QB ALA 104 - HB2 LYS 24 far 0 100 0 - 6.6-17.0 HG3 LYS 61 - HB2 LYS 24 far 0 60 0 - 6.9-19.3 QG2 THR 99 - HB2 LYS 24 far 0 76 0 - 7.6-19.2 QB ALA 104 - HB2 MET 11 far 0 72 0 - 8.0-19.1 QG2 THR 102 - HB2 LYS 24 far 0 78 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 10885 from aliabs.peaks (1.79, 1.90, 32.61 ppm; 3.60 A): 1 out of 20 assignments used, quality = 0.73: HB2 LYS 24 + HB3 LYS 24 OK 73 73 100 100 1.8-1.8 1.8=100 HG LEU 72 - HB3 LYS 24 poor 20 99 20 - 3.9-18.0 HG LEU 72 - HB3 LYS 93 poor 15 59 25 - 3.8-9.1 HB3 MET 59 - HB2 GLN 62 far 14 93 15 - 4.3-7.3 HB2 LYS 24 - HB2 GLN 62 poor 11 73 30 51 1.9-13.0 11371/3.0=20, ~11373=11...(11) HB3 MET 59 - HB3 LYS 24 far 9 93 10 - 3.9-13.0 HG2 PRO 57 - HB3 LYS 24 far 5 99 5 - 2.7-16.4 HB3 ARG 35 - HB3 LYS 24 far 4 73 5 - 3.7-12.6 HB2 MET 11 - HB2 GLN 62 far 3 70 5 - 3.6-14.3 HB3 LEU 72 - HB3 LYS 93 far 2 49 5 - 5.0-10.1 HB3 LEU 72 - HB3 LYS 24 far 0 89 0 - 5.2-18.8 HD3 LYS 34 - HB3 LYS 24 far 0 98 0 - 5.5-15.2 HD2 LYS 34 - HB3 LYS 24 far 0 100 0 - 5.7-15.3 HG LEU 39 - HB3 LYS 24 far 0 85 0 - 7.2-13.5 HB3 MET 59 - HB3 LYS 93 far 0 53 0 - 7.3-12.2 HB2 LYS 24 - HB3 LYS 93 far 0 39 0 - 7.4-21.1 HB3 ARG 55 - HB3 LYS 24 far 0 98 0 - 7.6-18.4 HB2 MET 11 - HB3 LYS 93 far 0 37 0 - 8.1-22.8 HB2 MET 11 - HB3 LYS 24 far 0 71 0 - 8.6-23.9 HG2 PRO 57 - HB2 GLN 62 far 0 98 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 10886 from aliabs.peaks (1.63, 1.90, 32.61 ppm; 4.64 A): 1 out of 18 assignments used, quality = 1.00: HD2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.0-3.6 3.7=100 HD2 LYS 24 - HB2 GLN 62 poor 16 100 35 45 3.9-15.6 ~11373=19...(6) HB3 LEU 64 - HB2 GLN 62 far 10 100 10 - 5.6-9.3 HB2 LEU 97 - HB3 LYS 24 far 7 73 10 - 3.5-14.5 HB2 LEU 97 - HB2 GLN 62 poor 6 73 35 24 2.5-12.3 ~10103=5, ~10931=5...(6) HB3 LEU 64 - HB3 LYS 24 far 5 100 5 - 3.1-13.9 HB3 LEU 26 - HB3 LYS 24 far 4 89 5 - 5.2-10.1 HG LEU 108 - HB3 LYS 24 far 4 78 5 - 5.4-16.9 HB2 PRO 57 - HB3 LYS 24 far 3 63 5 - 4.9-16.7 HD2 LYS 24 - HB3 LYS 93 far 3 62 5 - 6.0-23.0 HB2 LEU 97 - HB3 LYS 93 far 2 39 5 - 5.2-10.5 HG3 LYS 34 - HB3 LYS 24 far 0 100 0 - 7.9-15.2 HB2 PRO 57 - HB2 GLN 62 far 0 62 0 - 8.0-12.3 HB3 LEU 64 - HB3 LYS 93 far 0 62 0 - 8.0-12.5 HG LEU 108 - HB3 LYS 93 far 0 42 0 - 8.3-10.7 HB3 LEU 26 - HB2 GLN 62 far 0 88 0 - 8.7-16.6 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 9.0-12.7 HG LEU 108 - HB2 GLN 62 far 0 77 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 10887 from aliabs.peaks (1.42, 1.90, 32.61 ppm; 6.80 A): 5 out of 12 assignments used, quality = 0.98: HG2 LYS 24 + HB3 LYS 24 OK 83 83 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 58 58 100 100 2.5-3.0 2.9=100 HG3 LYS 93 + HB3 LYS 24 OK 45 97 80 58 5.3-20.6 3.8/11327=33...(3) HG2 LYS 24 + HB2 GLN 62 OK 31 82 40 95 3.6-14.7 ~11371=68, ~11373=44...(14) HG12 ILE 91 + HB3 LYS 93 OK 26 52 85 60 6.6-8.8 7071/10093=48, ~11056=9...(4) HG2 LYS 24 - HB3 LYS 93 poor 18 45 40 - 6.1-21.8 HB2 ARG 35 - HB3 LYS 24 poor 17 85 20 - 4.8-13.3 HD2 LYS 114 - HB3 LYS 24 far 5 100 5 - 7.1-21.3 HG LEU 116 - HB3 LYS 24 far 4 81 5 - 8.2-15.7 HG2 LYS 36 - HB3 LYS 24 far 4 78 5 - 5.3-18.0 HG3 LYS 93 - HB2 GLN 62 far 0 97 0 - 8.4-14.3 HG12 ILE 91 - HB3 LYS 24 far 0 92 0 - 8.6-20.4 Violated in 0 structures by 0.00 A. Peak 10888 from aliabs.peaks (1.30, 1.90, 32.61 ppm; 4.38 A): 1 out of 7 assignments used, quality = 1.00: HG3 LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 24 - HB2 GLN 62 poor 18 100 25 73 2.1-14.5 ~11371=28, 11373/1.8=26...(16) QB ALA 104 - HB3 LYS 24 far 5 99 5 - 5.6-16.6 QB ALA 104 - HB2 GLN 62 far 5 98 5 - 5.7-11.0 HG3 LYS 24 - HB3 LYS 93 far 3 62 5 - 5.3-21.8 QB ALA 104 - HB3 LYS 93 far 3 59 5 - 5.6-9.0 HG LEU 87 - HB3 LYS 93 far 0 59 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 10889 from aliabs.peaks (4.06, 1.30, 24.16 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.97: * HA LYS 24 + HG3 LYS 24 OK 97 97 100 99 2.1-4.3 4.0=84, 11310/1.8=80...(8) HA GLN 25 - HG3 LYS 24 poor 15 100 30 51 3.5-7.0 ~11360=18, 11309/3.0=17...(4) HA LEU 26 - HG3 LYS 24 far 10 100 10 - 4.6-9.0 HD2 PRO 33 - HG3 LYS 24 far 0 98 0 - 7.1-17.4 HA GLU 90 - HG3 LYS 24 far 0 92 0 - 7.9-23.5 HA VAL 53 - HG3 LYS 24 far 0 87 0 - 7.9-21.7 HA LYS 34 - HG3 LYS 24 far 0 96 0 - 8.5-18.8 Violated in 3 structures by 0.05 A. Peak 10890 from aliabs.peaks (4.06, 1.44, 24.16 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.97: * HA LYS 24 + HG2 LYS 24 OK 97 97 100 100 2.1-4.0 11310=97, 10908/11364=66...(6) HA GLN 25 - HG2 LYS 24 poor 20 100 20 - 3.5-6.9 HA LEU 26 - HG2 LYS 24 far 5 100 5 - 4.9-9.2 HA VAL 53 - HG2 LYS 24 far 0 87 0 - 7.1-23.0 HD2 PRO 33 - HG2 LYS 24 far 0 98 0 - 7.7-16.3 HA GLU 90 - HG2 LYS 24 far 0 92 0 - 8.0-23.4 HA LYS 34 - HG2 LYS 24 far 0 96 0 - 8.7-18.4 Violated in 3 structures by 0.03 A. Peak 10891 from aliabs.peaks (2.92, 1.30, 24.16 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.23: HE3 LYS 93 + HG3 LYS 24 OK 23 78 30 98 3.4-25.2 10892/1.8=72...(29) HE2 LYS 61 - HG3 LYS 24 far 10 100 10 - 4.0-22.1 HB3 HIS 14 - HG3 LYS 24 far 5 100 5 - 3.2-23.5 HE3 LYS 61 - HG3 LYS 24 far 5 99 5 - 3.8-21.4 HB3 ASP 32 - HG3 LYS 24 far 0 63 0 - 5.2-14.1 Violated in 17 structures by 3.62 A. Peak 10892 from aliabs.peaks (2.92, 1.44, 24.16 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.33: HE3 LYS 93 + HG2 LYS 24 OK 33 85 40 98 2.0-25.2 11335/1.8=74...(24) HE2 LYS 93 - HG2 LYS 24 poor 15 60 25 - 3.0-25.6 HB3 HIS 14 - HG2 LYS 24 far 5 100 5 - 3.6-24.1 HE2 LYS 61 - HG2 LYS 24 far 5 100 5 - 4.9-21.6 HE3 LYS 61 - HG2 LYS 24 far 5 98 5 - 4.5-21.0 HB2 TYR 115 - HG2 LYS 24 far 3 57 5 - 4.6-19.8 Violated in 17 structures by 3.72 A. Peak 10893 from aliabs.peaks (2.46, 1.44, 24.16 ppm; 4.97 A): 3 out of 5 assignments used, quality = 0.70: HG2 MET 68 + HG2 LYS 24 OK 38 65 60 97 1.7-13.2 11372/1.8=53, ~1989=18...(29) HG3 GLU 28 + HG2 LYS 24 OK 30 100 30 100 3.6-13.5 8054=96, 1.8/10902=90...(6) HB2 ASP 65 + HG2 LYS 24 OK 30 81 45 82 3.5-9.5 1.8/10901=74, ~9887=17 HG2 MET 11 - HG2 LYS 24 far 0 87 0 - 6.5-27.8 HB3 PRO 33 - HG2 LYS 24 far 0 73 0 - 9.8-19.4 Violated in 3 structures by 0.23 A. Peak 10894 from aliabs.peaks (2.44, 1.30, 24.16 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.76: HG2 MET 68 + HG3 LYS 24 OK 62 98 65 97 2.5-13.1 10893/1.8=25, ~1989=20...(28) HG3 GLU 28 + HG3 LYS 24 OK 37 92 40 100 3.9-13.0 10862=87, 8054/1.8=83...(7) HG2 MET 11 - HG3 LYS 24 far 5 100 5 - 5.6-27.6 QE MET 46 - HG3 LYS 24 far 0 87 0 - 7.3-17.4 Violated in 5 structures by 0.43 A. Peak 10895 from aliabs.peaks (2.21, 1.30, 24.16 ppm; 4.48 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLU 28 - HG3 LYS 24 poor 20 78 25 - 3.6-12.4 HG2 GLU 28 - HG3 LYS 24 far 9 90 10 - 4.1-12.9 HB2 GLN 25 - HG3 LYS 24 far 6 60 10 - 5.4-8.5 HB3 PRO 57 - HG3 LYS 24 far 5 93 5 - 5.7-18.4 HG2 GLU 75 - HG3 LYS 24 far 0 100 0 - 6.4-20.3 Violated in 17 structures by 1.29 A. Peak 10896 from aliabs.peaks (1.90, 1.30, 24.16 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 68 + HG3 LYS 24 OK 24 85 40 71 1.6-13.0 3.3/11372=25...(17) HB2 GLN 62 - HG3 LYS 24 poor 20 100 20 - 2.1-14.5 HB2 MET 59 - HG3 LYS 24 far 9 90 10 - 3.8-16.3 HG3 PRO 12 - HG3 LYS 24 far 7 65 10 - 3.4-27.1 HB3 LYS 93 - HG3 LYS 24 far 0 100 0 - 5.3-21.8 HB2 LYS 36 - HG3 LYS 24 far 0 81 0 - 5.7-17.2 HB3 GLN 111 - HG3 LYS 24 far 0 100 0 - 6.5-17.5 HB3 LEU 69 - HG3 LYS 24 far 0 98 0 - 7.0-16.5 HB ILE 101 - HG3 LYS 24 far 0 99 0 - 7.4-21.5 Violated in 0 structures by 0.00 A. Peak 10897 from aliabs.peaks (1.79, 1.30, 24.16 ppm; 3.52 A): 1 out of 12 assignments used, quality = 0.73: HB2 LYS 24 + HG3 LYS 24 OK 73 73 100 100 2.2-3.0 3.0=100 HD2 LYS 34 - HG3 LYS 24 far 10 100 10 - 4.5-16.0 HG2 PRO 57 - HG3 LYS 24 far 10 99 10 - 3.7-17.1 HD3 LYS 34 - HG3 LYS 24 far 10 98 10 - 3.8-15.8 HB3 MET 59 - HG3 LYS 24 far 5 93 5 - 2.4-15.3 HB3 ARG 35 - HG3 LYS 24 far 4 73 5 - 4.3-13.0 HG LEU 72 - HG3 LYS 24 lone 1 99 30 2 3.5-19.5 2.1/10172=1 HB3 LEU 72 - HG3 LYS 24 far 0 89 0 - 5.4-20.3 HG LEU 39 - HG3 LYS 24 far 0 85 0 - 5.8-15.2 HB2 MET 11 - HG3 LYS 24 far 0 71 0 - 6.3-26.4 HB3 ARG 55 - HG3 LYS 24 far 0 98 0 - 9.2-19.3 HB2 ARG 124 - HG3 LYS 24 far 0 83 0 - 10.0-25.0 Violated in 0 structures by 0.00 A. Peak 10898 from aliabs.peaks (1.62, 1.30, 24.16 ppm; 2.95 A): 1 out of 9 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.5-3.0 3.0=100 HD3 LYS 61 - HG3 LYS 24 far 10 68 15 - 3.9-21.5 HB3 LEU 64 - HG3 LYS 24 far 5 99 5 - 1.6-16.0 HD2 LYS 61 - HG3 LYS 24 far 4 71 5 - 4.4-19.9 HB2 LEU 97 - HG3 LYS 24 far 0 90 0 - 4.5-16.7 HB3 LEU 26 - HG3 LYS 24 far 0 71 0 - 5.3-10.7 HG3 LYS 34 - HG3 LYS 24 far 0 99 0 - 5.6-16.8 HG LEU 108 - HG3 LYS 24 far 0 93 0 - 6.0-18.9 HB2 LYS 114 - HG3 LYS 24 far 0 60 0 - 9.9-22.0 Violated in 2 structures by 0.00 A. Peak 10899 from aliabs.peaks (1.44, 1.30, 24.16 ppm; 2.77 A): 1 out of 6 assignments used, quality = 0.99: HG2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 LEU 66 - HG3 LYS 24 far 3 60 5 - 4.1-15.5 HG3 LYS 93 - HG3 LYS 24 far 0 73 0 - 4.5-22.5 HD2 LYS 114 - HG3 LYS 24 far 0 93 0 - 7.2-22.2 HG12 ILE 91 - HG3 LYS 24 far 0 100 0 - 9.2-22.2 HB3 LYS 114 - HG3 LYS 24 far 0 90 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 10900 from aliabs.peaks (1.30, 1.30, 24.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HG3 LYS 24 OK 99 99 - 100 Peak 10901 from aliabs.peaks (3.04, 1.44, 24.16 ppm; 5.23 A): 1 out of 8 assignments used, quality = 0.43: HB3 ASP 65 + HG2 LYS 24 OK 43 100 55 78 4.4-10.5 11314/11310=45...(7) HE2 LYS 34 - HG2 LYS 24 poor 18 90 20 - 2.5-17.4 HB2 PHE 67 - HG2 LYS 24 far 14 95 15 - 4.0-14.8 HB2 TYR 27 - HG2 LYS 24 far 12 81 15 - 4.1-12.6 HE3 LYS 34 - HG2 LYS 24 far 8 83 10 - 3.7-18.0 HE2 LYS 36 - HG2 LYS 24 far 5 92 5 - 5.1-18.7 HE3 LYS 36 - HG2 LYS 24 far 5 90 5 - 6.6-17.6 HB2 HIS 10 - HG2 LYS 24 far 0 100 0 - 7.4-32.0 Violated in 19 structures by 1.91 A. Peak 10902 from aliabs.peaks (2.21, 1.44, 24.16 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.22: HG2 GLU 28 + HG2 LYS 24 OK 22 90 25 98 4.5-13.4 1.8/8054=74, ~10862=53...(8) HB2 GLU 28 - HG2 LYS 24 poor 20 78 25 - 1.9-12.8 HB2 GLN 25 - HG2 LYS 24 far 6 60 10 - 4.7-8.3 HG2 GLU 75 - HG2 LYS 24 far 5 100 5 - 6.0-19.9 HB3 PRO 57 - HG2 LYS 24 far 5 93 5 - 4.2-19.5 Violated in 19 structures by 4.55 A. Peak 10903 from aliabs.peaks (1.89, 1.44, 24.16 ppm; 3.35 A): 1 out of 9 assignments used, quality = 1.00: HB3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 62 - HG2 LYS 24 poor 20 100 20 - 3.6-14.7 QE MET 68 - HG2 LYS 24 poor 18 78 35 65 1.7-13.0 ~11372=13, 10896/1.8=12...(17) HB2 LYS 36 - HG2 LYS 24 far 4 87 5 - 4.5-17.2 HB3 GLN 111 - HG2 LYS 24 far 0 100 0 - 4.9-18.8 HB2 MET 59 - HG2 LYS 24 far 0 85 0 - 5.2-16.6 HB3 LYS 93 - HG2 LYS 24 far 0 100 0 - 6.1-21.8 HB3 LEU 69 - HG2 LYS 24 far 0 96 0 - 7.3-16.0 HB ILE 101 - HG2 LYS 24 far 0 97 0 - 8.3-21.6 Violated in 0 structures by 0.00 A. Peak 10904 from aliabs.peaks (1.81, 1.44, 24.16 ppm; 3.36 A): 1 out of 11 assignments used, quality = 0.99: HB2 LYS 24 + HG2 LYS 24 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 MET 68 - HG2 LYS 24 poor 19 95 20 - 2.6-15.1 HG LEU 72 - HG2 LYS 24 far 10 68 15 - 2.1-19.4 HB3 LEU 72 - HG2 LYS 24 far 10 100 10 - 4.3-19.9 HD3 LYS 34 - HG2 LYS 24 far 10 98 10 - 4.5-15.5 HG2 PRO 57 - HG2 LYS 24 far 5 97 5 - 2.6-18.1 HD2 LYS 34 - HG2 LYS 24 far 5 90 5 - 4.3-15.8 HD3 LYS 36 - HG2 LYS 24 far 0 96 0 - 5.5-16.8 HB2 MET 11 - HG2 LYS 24 far 0 99 0 - 6.8-26.8 HB3 ARG 55 - HG2 LYS 24 far 0 65 0 - 7.6-19.8 HB2 ARG 124 - HG2 LYS 24 far 0 100 0 - 9.5-25.0 Violated in 0 structures by 0.00 A. Peak 10905 from aliabs.peaks (1.63, 1.44, 24.16 ppm; 2.80 A): 1 out of 9 assignments used, quality = 1.00: HD2 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.6-3.0 11364=100, 11365/1.8=69...(11) HB3 LEU 64 - HG2 LYS 24 far 5 100 5 - 3.2-15.6 HB2 LEU 97 - HG2 LYS 24 far 4 73 5 - 4.1-16.7 HB3 LEU 26 - HG2 LYS 24 far 0 89 0 - 5.1-10.9 HB2 PRO 57 - HG2 LYS 24 far 0 63 0 - 5.2-18.5 HG3 LYS 34 - HG2 LYS 24 far 0 100 0 - 6.1-16.3 HG LEU 108 - HG2 LYS 24 far 0 78 0 - 7.5-18.4 HB2 LYS 114 - HG2 LYS 24 far 0 81 0 - 8.7-23.4 HG2 ARG 124 - HG2 LYS 24 far 0 71 0 - 9.1-22.9 Violated in 15 structures by 0.09 A. Peak 10906 from aliabs.peaks (1.42, 1.44, 24.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HG2 LYS 24 + HG2 LYS 24 OK 65 65 - 100 Peak 10907 from aliabs.peaks (1.30, 1.44, 24.16 ppm; 2.78 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 24 + HG2 LYS 24 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 104 - HG2 LYS 24 far 0 99 0 - 7.5-18.3 Violated in 0 structures by 0.00 A. Peak 10908 from aliabs.peaks (4.06, 1.63, 29.04 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.97: * HA LYS 24 + HD2 LYS 24 OK 97 97 100 99 1.9-4.1 11319=73, 3.0/10910=56...(7) HA GLN 25 - HD2 LYS 24 far 5 100 5 - 4.2-7.3 HA LEU 26 - HD2 LYS 24 far 0 100 0 - 5.9-9.7 HA VAL 53 - HD2 LYS 24 far 0 87 0 - 7.4-23.5 HD2 PRO 33 - HD2 LYS 24 far 0 98 0 - 8.7-17.4 HA GLU 90 - HD2 LYS 24 far 0 92 0 - 8.9-24.7 Violated in 10 structures by 0.15 A. Peak 10909 from aliabs.peaks (2.93, 1.63, 29.04 ppm; 2.64 A): 1 out of 7 assignments used, quality = 0.22: HE3 LYS 93 + HD2 LYS 24 OK 22 99 35 63 1.9-26.4 11335/11365=34...(6) HE2 LYS 93 - HD2 LYS 24 poor 10 87 30 37 3.0-26.6 ~10892=16, 1.8/1232=4...(11) HE2 LYS 61 - HD2 LYS 24 far 5 90 5 - 4.0-23.2 HB3 PHE 67 - HD2 LYS 24 far 4 83 5 - 4.0-13.3 HE3 LYS 61 - HD2 LYS 24 far 0 83 0 - 5.1-22.5 HB2 TYR 115 - HD2 LYS 24 far 0 85 0 - 5.7-21.5 HB3 HIS 14 - HD2 LYS 24 far 0 97 0 - 5.8-22.8 Violated in 19 structures by 4.29 A. Peak 10910 from aliabs.peaks (1.90, 1.63, 29.04 ppm; 2.97 A): 1 out of 10 assignments used, quality = 0.97: HB3 LYS 24 + HD2 LYS 24 OK 97 100 100 97 2.0-3.6 3.7=52, 3.0/11364=52...(11) QE MET 68 - HD2 LYS 24 poor 11 96 30 37 3.6-14.6 11336/11365=8...(7) HB2 GLN 62 - HD2 LYS 24 far 10 99 10 - 3.9-15.6 HB2 MET 59 - HD2 LYS 24 far 5 98 5 - 4.5-16.2 HG3 PRO 12 - HD2 LYS 24 far 4 83 5 - 4.2-25.9 HB3 LYS 93 - HD2 LYS 24 far 0 96 0 - 6.0-23.0 HB2 LYS 36 - HD2 LYS 24 far 0 63 0 - 6.5-17.5 HB3 GLN 111 - HD2 LYS 24 far 0 100 0 - 7.2-17.6 HB ILE 101 - HD2 LYS 24 far 0 100 0 - 8.2-21.9 HB3 LEU 69 - HD2 LYS 24 far 0 100 0 - 8.5-17.2 Violated in 7 structures by 0.18 A. Peak 10911 from aliabs.peaks (1.70, 1.63, 29.04 ppm; 3.94 A): 0 out of 6 assignments used, quality = 0.00: HD2 LYS 93 - HD2 LYS 24 poor 20 100 20 - 4.9-24.5 HB3 LEU 95 - HD2 LYS 24 far 10 100 10 - 4.1-15.3 HG LEU 97 - HD2 LYS 24 far 4 81 5 - 3.1-17.5 HG LEU 26 - HD2 LYS 24 far 0 92 0 - 6.5-11.9 HD2 LYS 36 - HD2 LYS 24 far 0 65 0 - 8.3-17.9 HB ILE 58 - HD2 LYS 24 far 0 65 0 - 9.6-19.4 Violated in 19 structures by 2.33 A. Peak 10912 from aliabs.peaks (1.61, 1.63, 29.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: HD2 LYS 24 + HD2 LYS 24 OK 93 93 - 100 Peak 10913 from aliabs.peaks (1.42, 1.63, 29.04 ppm; 2.74 A): 1 out of 6 assignments used, quality = 0.65: HG2 LYS 24 + HD2 LYS 24 OK 65 65 100 99 2.6-3.0 3.0=80, 1.8/11365=66...(10) HG3 LYS 93 - HD2 LYS 24 far 0 100 0 - 4.3-23.6 HG2 LYS 36 - HD2 LYS 24 far 0 92 0 - 6.0-19.1 HB2 ARG 35 - HD2 LYS 24 far 0 96 0 - 6.6-14.0 HD2 LYS 114 - HD2 LYS 24 far 0 99 0 - 7.3-23.1 HG LEU 116 - HD2 LYS 24 far 0 93 0 - 8.2-17.8 Violated in 16 structures by 0.14 A. Peak 10914 from aliabs.peaks (1.30, 1.63, 29.04 ppm; 2.79 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.5-3.0 11337=95, 1.8/11364=69...(10) QB ALA 104 - HD2 LYS 24 far 0 97 0 - 6.6-18.6 Violated in 10 structures by 0.05 A. Peak 10915 from aliabs.peaks (4.00, 2.97, 38.91 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.74: HB2 SER 103 + HB2 PHE 106 OK 62 62 100 100 1.8-3.0 10148=70, 10147/1.8=69...(17) HB THR 107 + HB2 PHE 106 OK 32 38 100 84 4.1-5.5 4.1/7252=45, ~9235=29...(7) HA VAL 63 - HB3 TYR 27 far 0 83 0 - 6.4-11.9 HA GLU 37 - HB3 TYR 27 far 0 73 0 - 6.4-12.6 HA LEU 69 - HB3 PHE 67 far 0 32 0 - 7.3-8.7 HA LEU 69 - HB3 TYR 27 far 0 99 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 10916 from aliabs.peaks (1.22, 0.65, 25.42 ppm; 3.45 A): 3 out of 7 assignments used, quality = 0.98: QG2 THR 107 + QD2 LEU 64 OK 94 100 100 94 1.7-4.0 9254/8372=32...(29) HG13 ILE 56 + QD2 LEU 64 OK 45 92 55 90 3.1-8.2 3.2/1846=29...(29) HB3 LEU 108 + QD2 LEU 64 OK 43 76 65 88 1.7-6.5 3.0/8369=24, 1.8/1842=16...(29) QD1 LEU 26 - QD2 LEU 64 poor 17 87 20 - 2.7-7.3 HG12 ILE 56 - QD2 LEU 64 poor 13 63 20 - 4.2-8.3 HG12 ILE 58 - QD2 LEU 64 far 0 71 0 - 5.9-8.2 HG12 ILE 101 - QD2 LEU 64 far 0 90 0 - 6.6-9.3 Violated in 3 structures by 0.02 A. Peak 10917 from aliabs.peaks (0.65, 1.18, 23.77 ppm; 3.69 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 64 + QD1 LEU 69 OK 98 99 100 99 1.6-4.9 8478/2.1=76...(30) QD1 ILE 56 + QD1 LEU 26 OK 54 58 95 99 1.6-5.8 10595/2.1=71...(30) QD2 LEU 79 + QD1 LEU 69 OK 52 97 60 89 2.9-7.5 8717/8457=46...(22) HB3 LEU 116 - QD1 LEU 69 poor 18 71 25 - 4.2-8.0 QD1 ILE 56 - QD1 LEU 69 poor 18 100 35 50 3.5-8.3 9393/10228=9...(18) QD1 LEU 126 - QD1 LEU 69 poor 16 100 30 54 4.5-10.1 10249/9936=27...(8) QD2 LEU 64 - QD1 LEU 26 poor 11 56 20 - 2.7-7.3 HB3 LEU 116 - QD1 LEU 26 far 0 34 0 - 6.3-10.0 QD1 LEU 126 - QD1 LEU 26 far 0 58 0 - 6.9-11.8 QD2 LEU 79 - QD1 LEU 26 far 0 52 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 10918 from aliabs.peaks (0.64, 1.90, 41.39 ppm; 5.20 A): 3 out of 4 assignments used, quality = 0.97: QD2 LEU 64 + HB3 LEU 69 OK 87 87 100 100 3.3-5.5 8478/3.2=87...(27) QD1 ILE 56 + HB3 LEU 69 OK 54 95 80 72 4.7-8.3 1876/1881=25...(18) QD2 LEU 79 + HB3 LEU 69 OK 50 100 55 91 4.8-8.8 8718/8939=33...(19) QD1 LEU 126 - HB3 LEU 69 far 5 96 5 - 6.6-11.3 Violated in 0 structures by 0.00 A. Peak 10919 from aliabs.peaks (0.64, 4.01, 58.18 ppm; 6.03 A): 5 out of 10 assignments used, quality = 0.99: QD2 LEU 64 + HA LEU 69 OK 92 92 100 100 4.4-6.5 8478/3.9=90...(16) QD2 LEU 79 + HA LEU 69 OK 71 100 75 95 6.4-8.8 8737/8975=62...(11) QD2 LEU 79 + HA LYS 114 OK 42 68 65 95 5.9-8.2 9326/3707=36...(12) QD1 ILE 56 + HA LEU 69 OK 38 97 60 65 6.1-10.6 10918/3.0=24...(9) QD1 LEU 126 + HA LEU 69 OK 36 98 55 67 6.7-9.7 8579/6753=42...(6) QD1 LEU 126 - HA GLU 122 far 14 95 15 - 6.3-9.8 QD2 LEU 79 - HA GLU 122 far 5 98 5 - 7.3-10.8 QD1 ILE 56 - HA GLU 37 far 2 40 5 - 6.5-13.0 QD2 LEU 64 - HA LYS 114 far 0 57 0 - 7.6-9.0 QD1 ILE 56 - HA LYS 114 far 0 63 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 10920 from aliabs.peaks (2.70, 0.55, 22.76 ppm; 4.49 A): 3 out of 6 assignments used, quality = 0.97: HB3 TYR 115 + QD1 LEU 42 OK 83 95 90 98 2.5-6.1 2.9/10279=67...(16) HB3 MET 46 + QD1 LEU 42 OK 75 81 95 98 1.5-6.4 4.2/10701=57...(18) HB2 PHE 43 + QD1 LEU 42 OK 40 89 50 91 3.8-6.6 3.8/6329=56, 3.0/8157=21...(17) HB3 GLU 120 - QD1 LEU 42 poor 18 78 45 51 2.5-8.3 3.6/9439=33, 3.0/8157=11...(7) HB3 TYR 70 - QD1 LEU 42 poor 13 71 30 59 4.7-8.1 ~8152=27, ~8152=19...(10) HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 6.3-9.4 Violated in 4 structures by 0.04 A. Peak 10922 from aliabs.peaks (0.95, 4.39, 53.18 ppm; 5.42 A): 2 out of 14 assignments used, quality = 0.87: QD2 LEU 29 + HA ASP 30 OK 68 68 100 100 3.0-6.0 6134/3.0=62, ~6135=53...(23) QD1 LEU 29 + HA ASP 30 OK 60 60 100 100 3.7-6.1 ~6134=65, ~6131=53...(22) QG1 VAL 63 - HA ASN 96 poor 16 45 35 - 4.8-11.4 QD1 LEU 29 - HA ASN 96 poor 14 28 50 - 3.3-10.8 QG2 ILE 91 - HA ASN 96 poor 12 58 20 - 6.1-9.5 QD2 LEU 29 - HA ASN 96 poor 12 33 35 - 1.6-11.8 QG2 VAL 63 - HA ASN 96 poor 11 57 35 53 5.1-11.6 ~10935=45, ~10932=7...(4) HG3 ARG 35 - HA ASP 30 far 9 93 10 - 6.5-10.2 QG1 VAL 63 - HA ASP 30 far 4 87 5 - 6.8-11.3 HB2 LEU 108 - HA ASN 96 far 4 40 10 - 6.0-13.7 HG3 ARG 35 - HA ASN 96 far 0 50 0 - 7.0-18.7 QG2 VAL 63 - HA ASP 30 far 0 100 0 - 8.4-13.3 QG2 ILE 91 - HA ASP 30 far 0 100 0 - 8.5-15.4 QG1 VAL 53 - HA ASN 96 far 0 51 0 - 8.9-18.3 Violated in 0 structures by 0.00 A. Peak 10925 from aliabs.peaks (4.67, 4.47, 44.43 ppm; 5.51 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 32 + HA3 GLY 31 OK 76 76 100 100 4.4-5.3 4.9=100 HA ASP 16 - HA3 GLY 31 far 0 96 0 - 9.3-25.3 Violated in 0 structures by 0.00 A. Peak 10926 from aliabs.peaks (3.54, 4.72, 56.39 ppm; 6.62 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 52 + HA THR 51 OK 100 100 100 100 2.0-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 10928 from aliabs.peaks (2.73, 4.10, 62.20 ppm; 4.62 A): 2 out of 3 assignments used, quality = 0.75: HB3 MET 46 + HA PRO 52 OK 67 99 90 75 1.3-6.6 ~10715=38, 4.2/10694=21...(10) HB3 PHE 43 + HA PRO 52 OK 25 92 75 36 5.3-8.0 8244/3.6=19, 8241/1397=7...(7) HB2 ASN 54 - HA PRO 52 far 0 93 0 - 6.4-9.3 Violated in 13 structures by 0.35 A. Peak 10929 from aliabs.peaks (3.96, 3.60, 57.58 ppm; 6.09 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 60 + HA LYS 61 OK 100 100 100 100 4.4-4.8 4.8=100 HB3 SER 103 - HA LYS 61 far 0 99 0 - 9.5-17.8 HA LEU 29 - HA LYS 61 far 0 97 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 10930 from aliabs.peaks (3.96, 2.08, 30.20 ppm; 6.48 A): 3 out of 7 assignments used, quality = 1.00: HA ALA 60 + HB3 LYS 61 OK 100 100 100 100 3.9-5.6 1644/3.8=98, 8333/3.0=97...(16) HD3 PRO 129 + HB2 GLU 131 OK 79 94 85 99 6.2-8.1 4.8/9500=84...(12) HA3 GLY 143 + HB3 GLU 142 OK 61 61 100 100 4.0-5.6 3.0/7867=93, 9754/3.0=92...(11) HA PHE 106 - HB3 GLU 142 far 3 63 5 - 7.6-14.5 HB3 SER 103 - HB3 GLU 142 far 3 61 5 - 7.0-17.0 HA LEU 29 - HB3 LYS 61 far 0 97 0 - 10.0-17.2 HA LYS 86 - HB3 GLU 142 far 0 60 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 10931 from aliabs.peaks (4.56, 2.26, 33.54 ppm; 5.09 A): 6 out of 12 assignments used, quality = 0.96: HA MET 59 + HG2 GLN 62 OK 63 99 80 80 4.9-8.2 10411/9852=21...(12) HA MET 59 + HG3 GLN 62 OK 52 99 65 81 4.9-8.2 10411/9852=21...(12) HA LEU 97 + HG3 GLN 62 OK 38 100 90 42 2.3-8.2 9172/10131=10...(10) HA PRO 98 + HG3 GLN 62 OK 33 96 70 50 3.8-9.3 9172/10131=13...(15) HA PRO 98 + HG2 GLN 62 OK 31 96 70 46 3.2-8.9 8311/9852=10...(14) HA LEU 97 + HG2 GLN 62 OK 27 100 80 34 3.4-7.6 10103/2.9=9, 8311/9852=8...(8) HA GLU 28 - HG2 GLN 62 far 5 96 5 - 6.0-16.1 HA TYR 115 - HB3 MET 113 far 0 32 0 - 6.8-8.8 HA GLU 28 - HG3 GLN 62 far 0 97 0 - 7.2-15.1 HA ASN 130 - HB3 MET 113 far 0 55 0 - 7.3-10.9 HA HIS 10 - HG2 GLN 62 far 0 71 0 - 7.8-16.8 HA HIS 10 - HG3 GLN 62 far 0 71 0 - 8.2-17.5 Violated in 0 structures by 0.00 A. Peak 10932 from aliabs.peaks (2.76, 0.93, 21.61 ppm; 4.92 A): 3 out of 18 assignments used, quality = 0.81: HB3 PHE 43 + QG1 VAL 53 OK 50 50 100 99 3.0-6.4 ~10633=61, 4.5/11220=53...(16) HB2 ASN 54 + QG1 VAL 53 OK 42 49 90 95 4.0-6.7 1.8/10933=84...(7) HE2 LYS 114 + QG1 VAL 53 OK 33 57 65 90 3.0-8.8 4.9/9870=61...(8) HB2 ASN 96 - QG1 VAL 63 poor 19 93 30 68 4.4-11.2 1.8/10935=57...(4) HG3 GLN 111 - QG1 VAL 53 poor 16 32 50 - 4.8-9.3 HG3 GLN 111 - QG1 VAL 63 far 3 68 5 - 6.3-11.5 HB3 ASP 16 - QG1 VAL 63 lone 1 92 35 3 4.5-11.5 9364=1 HB2 PHE 38 - QG1 VAL 53 far 0 55 0 - 7.4-13.9 HB3 TYR 119 - QG1 VAL 53 far 0 37 0 - 7.5-10.9 HG3 MET 113 - QG1 VAL 53 far 0 53 0 - 7.7-12.4 HB3 ASP 16 - QG1 VAL 53 far 0 48 0 - 7.8-20.4 HB3 ASP 40 - QG1 VAL 53 far 0 57 0 - 8.5-12.4 HB2 ASP 41 - QG1 VAL 53 far 0 49 0 - 8.8-12.2 HB2 ASN 54 - QG1 VAL 63 far 0 93 0 - 9.0-14.4 HB3 PHE 43 - QG1 VAL 63 far 0 95 0 - 9.6-14.7 HB3 ASP 40 - QG1 VAL 63 far 0 100 0 - 9.7-15.2 HB2 ASN 96 - QG1 VAL 53 far 0 49 0 - 10.0-18.3 HB2 PHE 38 - QG1 VAL 63 far 0 99 0 - 10.0-14.6 Violated in 2 structures by 0.01 A. Peak 10933 from aliabs.peaks (2.87, 0.93, 21.61 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASN 54 - QG1 VAL 53 poor 14 37 55 69 4.1-7.0 4.5/10618=50...(5) HB3 ASP 32 - QG1 VAL 63 far 0 71 0 - 6.9-13.8 HB3 ASN 54 - QG1 VAL 63 far 0 76 0 - 8.5-13.2 Violated in 17 structures by 0.98 A. Peak 10934 from aliabs.peaks (3.02, 0.93, 21.61 ppm; 6.77 A): 1 out of 7 assignments used, quality = 0.78: HB3 ASP 65 + QG1 VAL 63 OK 78 78 100 100 3.7-7.0 3.0/9876=68...(18) HB2 PHE 67 - QG1 VAL 63 far 5 99 5 - 7.4-10.5 HB3 ASP 65 - QG1 VAL 53 far 2 38 5 - 8.2-13.5 HE3 LYS 36 - QG1 VAL 63 far 0 100 0 - 8.6-14.6 HE2 LYS 36 - QG1 VAL 63 far 0 100 0 - 8.6-15.5 HB2 PHE 67 - QG1 VAL 53 far 0 56 0 - 9.2-13.9 HB2 HIS 10 - QG1 VAL 63 far 0 73 0 - 9.4-18.9 Violated in 1 structures by 0.01 A. Peak 10935 from aliabs.peaks (3.11, 0.93, 21.61 ppm; 5.90 A): 1 out of 7 assignments used, quality = 0.34: HB3 ASN 96 + QG1 VAL 63 OK 34 100 75 45 4.3-10.0 7146/9094=27...(4) HD2 ARG 145 - QG1 VAL 53 far 6 58 10 - 4.9-22.9 HD3 ARG 145 - QG1 VAL 53 far 6 57 10 - 4.6-22.6 HD2 ARG 109 - QG1 VAL 53 far 0 58 0 - 8.8-13.4 HA TYR 119 - QG1 VAL 53 far 0 54 0 - 9.1-12.2 HB3 HIS 10 - QG1 VAL 63 far 0 57 0 - 9.5-18.3 HB3 HIS 10 - QG1 VAL 53 far 0 26 0 - 9.9-24.4 Violated in 13 structures by 1.05 A. Peak 10936 from aliabs.peaks (3.35, 0.93, 21.61 ppm; 5.51 A): 3 out of 7 assignments used, quality = 0.88: HD2 PRO 57 + QG1 VAL 63 OK 74 92 100 81 3.0-6.9 8359/2.1=35, ~8359=27...(11) HD2 PRO 57 + QG1 VAL 53 OK 34 48 95 75 4.8-7.3 3.8/11305=46...(9) HD3 PRO 57 + QG1 VAL 53 OK 28 38 100 72 3.8-6.8 3.8/11305=46...(10) HD3 PRO 57 - QG1 VAL 63 poor 16 78 20 - 4.3-8.2 HB3 PHE 38 - QG1 VAL 53 far 0 57 0 - 7.3-14.9 HD3 ARG 109 - QG1 VAL 53 far 0 37 0 - 9.0-14.1 HB3 PHE 38 - QG1 VAL 63 far 0 100 0 - 9.3-13.9 Violated in 1 structures by 0.01 A. Peak 10937 from aliabs.peaks (2.48, 0.93, 21.61 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.99: HB2 ASP 65 + QG1 VAL 63 OK 98 100 100 98 4.2-6.1 3.0/9876=50, 8381/2.1=38...(13) HG3 GLU 28 + QG1 VAL 63 OK 56 78 85 83 1.9-8.9 ~9868=37, ~8355=36...(14) HB2 ASP 13 - QG1 VAL 63 far 10 68 15 - 4.8-11.4 HB2 ASP 65 - QG1 VAL 53 far 0 58 0 - 9.0-13.3 HG3 GLU 28 - QG1 VAL 53 far 0 38 0 - 9.3-16.7 Violated in 1 structures by 0.04 A. Peak 10938 from aliabs.peaks (4.25, 3.52, 44.28 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.59: HA3 GLY 78 + HA2 GLY 77 OK 59 68 100 87 4.4-4.9 ~6834=52, ~6836=51...(5) HA LYS 85 - HA2 GLY 77 far 0 76 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 10939 from aliabs.peaks (8.30, 3.08, 43.05 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: H VAL 71 - HA2 GLY 78 far 0 93 0 - 7.5-10.3 Violated in 20 structures by 4.27 A. Peak 10940 from aliabs.peaks (7.07, 0.70, 22.14 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.74: QD TYR 70 + QD2 LEU 39 OK 63 93 75 90 2.2-7.9 10556/8121=40, ~4813=35...(19) QE PHE 67 + QD2 LEU 39 OK 31 97 40 79 4.4-8.8 2.2/10941=31...(12) QD TYR 70 - QD2 LEU 87 far 0 63 0 - 8.0-12.1 Violated in 9 structures by 0.49 A. Peak 10941 from aliabs.peaks (6.86, 0.70, 22.14 ppm; 6.39 A): 2 out of 4 assignments used, quality = 0.82: QD PHE 67 + QD2 LEU 39 OK 76 76 100 100 2.9-7.0 ~9812=76, 3.7/8413=55...(22) HZ2 TRP 88 + QD2 LEU 87 OK 26 48 70 76 5.3-9.2 8828/10055=56...(6) HZ PHE 23 - QD2 LEU 39 far 14 97 15 - 7.1-15.9 HD2 HIS 14 - QD2 LEU 39 far 5 93 5 - 5.2-20.0 Violated in 2 structures by 0.02 A. Peak 10942 from aliabs.peaks (2.43, 4.28, 54.31 ppm; 4.63 A): 1 out of 9 assignments used, quality = 0.98: HG2 MET 68 + HA LEU 95 OK 98 100 100 98 1.8-6.0 1995/8420=62...(23) HB ILE 91 - HA LEU 95 poor 18 71 25 - 5.3-9.4 HG3 GLU 28 - HA LEU 95 far 4 73 5 - 5.8-14.8 HG3 GLU 131 - HA ALA 135 far 0 45 0 - 6.7-9.5 HG3 GLN 133 - HA ALA 135 far 0 71 0 - 7.1-8.8 HG2 MET 11 - HA LEU 95 far 0 98 0 - 8.3-22.6 HG2 GLN 133 - HA ALA 135 far 0 72 0 - 8.4-9.8 QE MET 46 - HA LEU 95 far 0 98 0 - 8.5-17.4 HB3 PRO 118 - HA ALA 135 far 0 64 0 - 8.6-16.3 Violated in 7 structures by 0.25 A. Peak 10943 from aliabs.peaks (7.51, 0.80, 22.65 ppm; 5.55 A): 5 out of 7 assignments used, quality = 1.00: H TYR 70 + QD2 LEU 95 OK 98 98 100 100 3.8-7.0 4.0/9930=85...(23) H TYR 70 + QD2 LEU 72 OK 74 75 100 99 4.2-6.9 11697/2141=50...(23) H TYR 70 + QD1 LEU 79 OK 73 100 80 92 4.8-8.0 8488/8719=62...(10) H TYR 70 + QG2 THR 74 OK 45 87 65 79 5.0-8.5 2.9/8480=28...(13) HD1 TRP 88 + QD1 LEU 79 OK 37 76 50 99 6.0-8.3 5.0/9977=74, 2.6/9932=72...(11) HD1 TRP 88 - QD2 LEU 95 far 0 72 0 - 7.2-12.2 HD1 TRP 88 - QD2 LEU 72 far 0 50 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 10944 from aliabs.peaks (7.64, 0.80, 22.65 ppm; 5.49 A): 4 out of 11 assignments used, quality = 1.00: H VAL 82 + QD1 LEU 79 OK 100 100 100 100 4.0-4.9 6895/9941=90...(25) H LEU 66 + QD2 LEU 95 OK 98 98 100 100 3.9-6.4 11441=82, 4.4/9853=74...(13) H LEU 97 + QD2 LEU 95 OK 74 74 100 100 1.6-6.4 4.6/9938=65, 11419=52...(22) H VAL 82 + QG2 THR 74 OK 63 87 85 86 5.7-7.1 6896/8616=31, ~11037=29...(14) H LEU 97 - QD2 LEU 72 poor 19 52 50 75 5.8-9.5 9098/7119=22...(13) H LEU 66 - QD2 LEU 72 poor 19 75 25 - 6.3-9.4 H VAL 82 - QD2 LEU 95 far 0 98 0 - 7.9-13.2 H VAL 82 - QD2 LEU 72 far 0 75 0 - 8.0-10.0 H LEU 66 - QG2 THR 74 far 0 87 0 - 8.9-13.1 H LEU 97 - QD1 LEU 79 far 0 78 0 - 9.3-14.7 H LEU 66 - QD1 LEU 79 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 10945 from aliabs.peaks (3.65, 1.60, 41.43 ppm; 6.29 A): 1 out of 4 assignments used, quality = 0.97: HA THR 92 + HB2 LEU 97 OK 97 97 100 100 3.1-6.7 9116/3.2=96...(44) HD3 PRO 12 - HB2 LEU 97 lone 4 95 45 8 5.6-19.6 8312/8325=3, 8310/8310=1 HA ILE 83 - HB2 LEU 79 far 0 53 0 - 8.0-9.9 HA2 GLY 94 - HB2 LEU 97 far 0 100 0 - 8.1-10.4 Violated in 1 structures by 0.02 A. Peak 10946 from aliabs.peaks (3.66, 1.26, 41.43 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: HA THR 92 + HB3 LEU 97 OK 100 100 100 100 1.8-6.3 9116/3226=94...(48) HD3 PRO 12 - HB3 LEU 97 poor 20 78 25 - 4.8-20.2 HA2 GLY 94 - HB3 LEU 97 far 0 97 0 - 7.8-10.1 Violated in 4 structures by 0.12 A. Peak 10947 from aliabs.peaks (4.25, 1.68, 26.52 ppm; 5.26 A): 3 out of 7 assignments used, quality = 1.00: HB THR 92 + HG LEU 97 OK 100 100 100 100 1.8-5.0 9106/3.0=67, 9109/3.0=67...(47) HB THR 99 + HG LEU 97 OK 47 90 55 95 4.0-9.1 ~9155=45, 10122/2.1=33...(13) HA LYS 93 + HG LEU 97 OK 23 60 40 96 4.4-8.4 ~10132=36, ~9034=28...(18) HA LEU 95 - HG LEU 97 far 4 76 5 - 6.4-10.4 HA LEU 95 - HG LEU 26 far 3 62 5 - 4.7-11.8 HB THR 102 - HG LEU 97 far 0 85 0 - 7.2-14.8 HB THR 92 - HG LEU 26 far 0 90 0 - 9.3-15.9 Violated in 0 structures by 0.00 A. Peak 10948 from aliabs.peaks (4.26, 0.85, 22.49 ppm; 4.16 A): 3 out of 8 assignments used, quality = 1.00: HB THR 92 + QD2 LEU 97 OK 99 99 100 100 1.0-4.1 9106/3.1=44, 9113/2.1=43...(52) HB THR 99 + QD2 LEU 97 OK 70 97 80 90 1.8-6.9 ~9155=31, 2.1/3219=27...(14) HB THR 92 + QD1 LEU 64 OK 56 65 95 91 2.9-7.4 3.0/9017=25...(25) HA LEU 95 - QD1 LEU 64 poor 19 54 35 - 2.0-8.4 HA LEU 95 - QD2 LEU 97 far 0 89 0 - 5.7-8.6 HB THR 102 - QD2 LEU 97 far 0 71 0 - 6.2-11.8 HB THR 99 - QD1 LEU 64 far 0 63 0 - 6.8-11.3 HB THR 102 - QD1 LEU 64 far 0 41 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 10949 from aliabs.peaks (0.35, 2.95, 41.12 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 42 + HB2 TYR 115 OK 100 100 100 100 2.6-7.3 11599=99, ~10279=87...(15) HG2 LYS 123 - HB2 TYR 115 far 5 96 5 - 8.2-14.8 Violated in 1 structures by 0.03 A. Peak 10950 from aliabs.peaks (0.54, 0.71, 22.08 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.29: QD1 LEU 42 + QD2 LEU 39 OK 29 64 50 91 3.3-6.1 2.1/8122=43, 11439=29...(20) QD1 ILE 58 - QD2 LEU 39 far 0 70 0 - 6.8-10.6 Violated in 19 structures by 1.44 A. Peak 10951 from aliabs.peaks (0.30, 0.70, 22.14 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10952 from aliabs.peaks (1.68, 2.48, 38.87 ppm; 6.72 A): 4 out of 9 assignments used, quality = 1.00: HB2 MET 68 + HB2 ASP 65 OK 99 99 100 100 2.2-5.2 11529=98, ~11480=69...(17) HG LEU 26 + HB2 ASP 65 OK 92 97 95 100 1.4-8.3 ~10902=91, ~10901=87...(23) HB2 LEU 95 + HB2 ASP 65 OK 80 95 85 100 1.6-9.7 3.1/8382=99, ~8730=91...(18) HB3 LEU 95 + HB2 ASP 65 OK 59 73 80 100 3.1-9.2 3.1/8382=99, ~8730=91...(17) HG LEU 97 - HB2 ASP 65 poor 20 100 20 - 6.0-13.5 HB VAL 71 - HB2 ASP 65 poor 17 95 45 40 7.0-9.6 11445/1.8=13...(7) HD3 LYS 93 - HB2 ASP 65 far 14 93 15 - 6.7-14.3 HD2 LYS 93 - HB2 ASP 65 far 6 63 10 - 7.7-14.7 HB2 PRO 57 - HB2 ASP 65 far 4 81 5 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 10954 from aliabs.peaks (1.69, 3.04, 38.87 ppm; 6.80 A): 9 out of 17 assignments used, quality = 1.00: HG LEU 26 + HB3 ASP 65 OK 100 100 100 100 1.7-7.2 ~10902=92, ~10901=88...(27) HB2 MET 68 + HB3 ASP 65 OK 90 90 100 100 1.9-5.5 11529/1.8=85...(19) HB3 LEU 95 + HB3 ASP 65 OK 78 92 85 100 1.8-9.2 ~8382=87, 3.1/8730=85...(13) HB2 LEU 95 + HB3 ASP 65 OK 70 78 90 100 2.2-8.5 ~8382=87, 3.1/8730=85...(18) HG LEU 26 + HB2 TYR 27 OK 59 61 100 96 2.8-8.0 6092/3.9=54, ~8044=41...(18) HB VAL 71 + HB3 ASP 65 OK 39 78 85 59 6.2-8.8 4782/11480=15...(10) HG LEU 26 + HB2 PHE 67 OK 38 41 100 93 3.2-7.9 10915/8115=39, ~10900=36...(17) HB2 MET 68 + HB2 PHE 67 OK 33 33 100 100 4.2-7.0 ~8417=81, ~8415=75...(19) HB VAL 71 + HB2 PHE 67 OK 27 27 100 100 4.9-7.5 ~8524=93, ~8524=93...(20) HD3 LYS 93 - HB3 ASP 65 poor 19 76 25 - 6.1-15.1 HB2 MET 68 - HB2 TYR 27 poor 10 50 20 - 6.9-13.4 HB2 LEU 95 - HB2 PHE 67 poor 9 27 35 - 5.4-12.4 HD2 LYS 93 - HB3 ASP 65 far 8 85 10 - 7.4-16.1 HB3 LEU 95 - HB2 TYR 27 far 5 51 10 - 6.7-16.8 HB3 LEU 95 - HB2 PHE 67 far 5 34 15 - 7.0-11.2 HB2 LEU 95 - HB2 TYR 27 far 2 41 5 - 7.6-17.2 HG LEU 97 - HB3 ASP 65 lone 1 100 25 3 4.7-14.3 Violated in 0 structures by 0.00 A. Peak 10955 from aliabs.peaks (4.01, 4.43, 57.91 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.98: HA VAL 63 + HA ILE 58 OK 98 99 100 100 1.4-2.9 8364=82, 8281/1562=48...(21) HB THR 107 - HA ILE 58 far 0 93 0 - 6.6-10.2 HB2 SER 103 - HA ILE 58 far 0 100 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 10956 from aliabs.peaks (1.71, 4.02, 62.82 ppm; 4.62 A): 1 out of 15 assignments used, quality = 0.76: HB ILE 58 + HA VAL 63 OK 76 76 100 100 4.3-5.0 2.1/8281=87, 3.2/8284=83...(32) HG LEU 97 - HA VAL 63 far 7 71 10 - 5.9-13.3 HB3 LEU 95 - HA VAL 63 far 5 99 5 - 5.8-13.0 HD2 LYS 93 - HB3 SER 100 far 5 92 5 - 5.7-16.5 HG LEU 26 - HA VAL 63 far 0 85 0 - 6.6-11.1 HG LEU 97 - HB2 SER 103 far 0 41 0 - 6.9-13.0 HG3 ARG 89 - HB3 SER 100 far 0 78 0 - 6.9-12.0 HG LEU 97 - HB3 SER 100 far 0 59 0 - 7.1-10.7 HB3 ARG 109 - HB2 SER 103 far 0 59 0 - 7.1-8.7 HB3 ARG 144 - HB2 SER 103 far 0 47 0 - 7.7-20.1 HD2 LYS 86 - HB2 SER 103 far 0 64 0 - 7.8-12.3 HB ILE 58 - HB2 SER 103 far 0 44 0 - 8.1-17.3 HG3 ARG 89 - HB2 SER 103 far 0 55 0 - 8.3-14.3 HD2 LYS 93 - HA VAL 63 far 0 100 0 - 9.7-16.1 HB ILE 58 - HB3 SER 100 far 0 64 0 - 9.9-16.0 Violated in 13 structures by 0.09 A. Peak 10959 from aliabs.peaks (7.15, 3.29, 30.04 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: QE TYR 115 - HB3 TRP 17 far 0 65 0 - 9.5-20.5 Violated in 20 structures by 9.31 A. Peak 10960 from aliabs.peaks (0.66, 1.69, 26.80 ppm; 6.80 A): 4 out of 9 assignments used, quality = 1.00: QD1 ILE 56 + HG LEU 26 OK 97 97 100 100 1.6-6.5 10428/2.1=96...(36) QD2 LEU 64 + HG LEU 97 OK 75 88 85 100 4.1-10.7 ~3200=39, ~3207=39...(55) QD2 LEU 66 + HG LEU 26 OK 60 60 100 100 1.7-6.6 ~10961=88, ~11466=86...(23) QD2 LEU 64 + HG LEU 26 OK 38 100 80 47 3.3-9.2 9847/3209=22...(6) QD1 ILE 56 - HG LEU 97 far 13 84 15 - 6.6-13.3 QD2 LEU 66 - HG LEU 97 far 5 48 10 - 5.9-16.1 HB3 LEU 116 - HG LEU 26 far 0 93 0 - 8.9-12.9 QD1 ILE 83 - HG LEU 97 far 0 62 0 - 9.0-13.1 QD1 LEU 126 - HG LEU 26 far 0 97 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 10961 from aliabs.peaks (1.56, 1.08, 26.57 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.78: HB2 LEU 66 + QD2 LEU 26 OK 78 87 90 99 2.5-5.8 2.9/11466=53...(25) HB2 LEU 29 - QD2 LEU 26 poor 18 60 30 - 3.7-8.5 HG3 ARG 55 - QD2 LEU 26 far 10 99 10 - 4.0-12.5 HG2 ARG 55 - QD2 LEU 26 far 5 100 5 - 5.0-12.8 HG3 LYS 36 - QD2 LEU 26 far 0 83 0 - 5.7-11.3 HG3 ARG 124 - QD2 LEU 26 far 0 83 0 - 7.2-16.2 HG2 LYS 93 - QD2 LEU 26 far 0 76 0 - 8.3-14.9 Violated in 8 structures by 0.26 A. Peak 10962 from aliabs.peaks (6.71, 1.08, 26.57 ppm; 5.34 A): 2 out of 3 assignments used, quality = 0.92: HZ PHE 43 + QD2 LEU 26 OK 89 100 90 99 2.5-9.1 8260/10595=80...(13) QE TYR 27 + QD2 LEU 26 OK 29 65 60 74 4.6-8.2 8125/10574=20...(12) HZ3 TRP 17 - QD2 LEU 26 far 0 92 0 - 7.7-18.0 Violated in 6 structures by 0.27 A. Peak 10963 from aliabs.peaks (0.91, 4.01, 58.18 ppm; 3.70 A): 1 out of 16 assignments used, quality = 0.40: HB2 LEU 108 + HA LEU 69 OK 40 76 70 76 3.4-6.9 3.2/9257=20...(20) QG2 ILE 136 - HA LYS 114 far 9 61 15 - 2.3-7.7 QD2 LEU 29 - HA LEU 69 far 9 87 10 - 4.9-11.0 QD1 LEU 97 - HA LEU 69 poor 9 97 40 22 4.1-8.7 941/9066=10, 10132/3.0=4...(6) HB2 LEU 64 - HA LEU 69 far 0 95 0 - 5.8-8.8 QG2 ILE 56 - HA LEU 69 far 0 90 0 - 7.2-10.1 QG2 VAL 80 - HA GLU 122 far 0 98 0 - 7.7-13.1 QD1 ILE 101 - HA LEU 69 far 0 96 0 - 7.9-11.0 QG2 ILE 56 - HA LYS 114 far 0 55 0 - 8.5-11.1 QG1 VAL 63 - HA LEU 69 far 0 68 0 - 8.6-10.9 QD2 LEU 29 - HA GLU 37 far 0 33 0 - 8.6-13.5 QG2 ILE 56 - HA GLU 37 far 0 35 0 - 8.8-15.2 QG2 VAL 80 - HA LYS 114 far 0 68 0 - 8.9-11.2 QG1 VAL 63 - HA GLU 37 far 0 24 0 - 9.3-16.0 QG2 VAL 80 - HA LEU 69 far 0 100 0 - 9.8-12.1 QG2 ILE 101 - HA LEU 69 far 0 93 0 - 10.0-13.3 Violated in 19 structures by 1.16 A. Peak 10964 from aliabs.peaks (1.00, 1.54, 18.21 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.99: HG12 ILE 136 + QB ALA 135 OK 99 99 100 100 3.1-4.6 2.1/9689=64...(17) QG2 THR 51 - QB ALA 135 far 0 65 0 - 8.1-10.7 QD2 LEU 69 - QB ALA 135 far 0 73 0 - 8.3-10.5 QD1 LEU 116 - QB ALA 135 far 0 97 0 - 8.8-10.9 Violated in 7 structures by 0.20 A. Peak 10965 from aliabs.peaks (0.02, 0.98, 25.10 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 39 + QD1 LEU 29 OK 93 93 100 100 1.8-6.9 10907/8075=83...(28) Violated in 1 structures by 0.00 A. Peak 10967 from aliabs.peaks (2.10, 1.51, 25.32 ppm; 4.53 A): 4 out of 6 assignments used, quality = 1.00: HG2 PRO 33 + HG2 LYS 34 OK 100 100 100 100 2.1-5.4 10997=43, 10995/1.8=41...(43) HG3 PRO 33 + HG2 LYS 34 OK 99 99 100 100 3.2-5.9 10997=49, 6159/6166=38...(43) HA ARG 35 + HG2 LYS 34 OK 47 68 70 99 5.0-6.7 2.8/6178=74, ~6176=40...(25) HB2 LEU 26 + HG2 LYS 34 OK 42 92 50 92 3.2-16.8 246/1.8=21, ~10584=15...(28) HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 7.7-11.0 HB3 GLN 25 - HG2 LYS 34 far 0 100 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 10968 from aliabs.peaks (2.07, 1.63, 25.32 ppm; 4.39 A): 4 out of 8 assignments used, quality = 0.98: HA ARG 35 + HG3 LYS 34 OK 69 100 70 99 3.4-6.4 ~6178=48, 2.8/6179=43...(27) HG3 PRO 33 + HG3 LYS 34 OK 68 90 75 100 2.3-6.5 1.8/10995=39...(44) HG2 PRO 33 + HG3 LYS 34 OK 65 65 100 100 3.2-5.0 1.8/10996=32...(44) HB2 LEU 26 + HG3 LYS 34 OK 49 98 55 91 3.8-15.2 246=27, 3.2/270=19...(29) HD2 ARG 49 - HG3 LYS 48 far 4 75 5 - 2.9-9.0 HB2 PRO 52 - HG3 LYS 48 far 3 64 5 - 5.4-8.4 HB3 LYS 36 - HG3 LYS 34 far 0 60 0 - 5.9-11.2 HB3 GLN 25 - HG3 LYS 34 far 0 63 0 - 6.9-15.7 Violated in 0 structures by 0.00 A. Peak 10969 from aliabs.peaks (2.70, 2.07, 58.34 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.99: HB2 ASP 32 + HA ARG 35 OK 99 99 100 100 3.7-7.0 10804/3.0=80, ~11169=77...(15) HB3 TYR 70 - HA ARG 35 poor 13 63 35 57 5.9-12.7 2.6/9801=28...(8) HB3 TYR 115 - HA ARG 35 far 10 97 10 - 7.5-14.0 HB3 GLU 120 - HA ARG 35 far 4 71 5 - 7.2-16.8 HB2 PHE 43 - HA ARG 35 far 0 93 0 - 8.8-12.5 Violated in 1 structures by 0.01 A. Peak 10970 from aliabs.peaks (3.80, 1.87, 32.12 ppm; 4.28 A): 2 out of 5 assignments used, quality = 0.89: HA GLN 47 + HB3 LYS 48 OK 83 93 95 94 5.5-6.6 2.9/11664=57...(9) HA TYR 27 + HB2 LYS 36 OK 35 96 40 92 3.0-9.9 10971/1.8=58, ~11208=27...(12) HA GLN 47 - HB2 LYS 48 far 4 88 5 - 5.8-6.6 HA3 GLY 50 - HB2 LYS 48 far 0 60 0 - 6.4-7.6 HA3 GLY 50 - HB3 LYS 48 far 0 64 0 - 6.8-7.8 Violated in 17 structures by 0.72 A. Peak 10971 from aliabs.peaks (3.79, 2.10, 32.12 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.52: HA TYR 27 + HB3 LYS 36 OK 52 99 55 96 3.1-9.4 ~11208=39, 5.6/10614=35...(24) HA2 GLY 125 - HB2 PRO 129 far 0 54 0 - 9.1-14.1 Violated in 15 structures by 1.60 A. Peak 10972 from aliabs.peaks (1.19, 2.26, 36.00 ppm; 5.01 A): 1 out of 10 assignments used, quality = 0.44: HG2 LYS 76 + HG3 GLU 90 OK 44 83 75 70 4.4-9.4 8658/9808=25...(9) HG2 LYS 76 - HG2 GLU 90 poor 19 54 35 - 5.6-8.2 HB2 LEU 72 - HG3 GLU 90 far 15 100 15 - 5.5-10.5 QG2 THR 92 - HG3 GLU 90 poor 15 63 40 59 5.4-8.0 10075/4.6=43...(4) QG2 THR 92 - HG2 GLU 90 poor 12 39 55 56 5.8-7.9 10075/4.6=43...(3) HB2 LEU 72 - HG2 GLU 90 far 7 73 10 - 4.3-9.5 QD1 LEU 69 - HG3 GLU 90 far 0 99 0 - 7.5-11.1 QD1 LEU 69 - HG2 GLU 90 far 0 71 0 - 7.9-11.6 HB3 LEU 108 - HG3 GLU 90 far 0 99 0 - 8.4-11.9 HB3 LEU 108 - HG2 GLU 90 far 0 71 0 - 8.6-11.8 Violated in 18 structures by 1.26 A. Peak 10973 from aliabs.peaks (1.61, 2.26, 36.00 ppm; 3.75 A): 1 out of 9 assignments used, quality = 0.75: HB2 LEU 87 + HG3 GLU 90 OK 75 99 80 95 3.0-6.6 2803/9807=35...(30) HB2 LEU 87 - HG2 GLU 90 poor 19 71 30 87 4.1-5.9 ~9807=19, 2803/8899=17...(26) HG2 ARG 141 - HG3 GLU 142 poor 9 43 55 36 2.6-7.7 4796/4836=15...(5) HG3 ARG 144 - HG3 GLU 142 far 7 45 15 - 4.6-11.3 HG2 ARG 144 - HG3 GLU 142 far 6 40 15 - 5.0-10.5 HB2 LEU 97 - HG2 GLU 90 far 0 69 0 - 6.8-14.0 HB2 LEU 97 - HG3 GLU 90 far 0 98 0 - 7.7-14.0 HG LEU 108 - HG2 GLU 90 far 0 71 0 - 8.1-11.1 HG LEU 108 - HG3 GLU 90 far 0 99 0 - 8.2-10.9 Violated in 18 structures by 0.83 A. Peak 10974 from aliabs.peaks (3.84, 1.38, 40.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.94: HA LYS 36 + HB3 LEU 39 OK 76 76 100 100 4.2-5.3 9790/3.2=89, 6253/3.3=74...(23) HA LEU 66 + HB3 LEU 39 OK 75 100 75 100 4.6-9.5 ~11496=76, 8117/3.2=73...(28) HA MET 68 - HB3 LEU 39 far 4 76 5 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 10975 from aliabs.peaks (3.08, 1.77, 26.52 ppm; 6.80 A): 4 out of 17 assignments used, quality = 0.76: HB2 TYR 27 + HG LEU 39 OK 48 68 70 100 5.5-9.3 ~8046=90, ~8046=88...(13) HE3 LYS 34 + HG LEU 39 OK 23 65 55 64 5.7-11.3 11488/10757=10, ~865=9...(16) HB3 TRP 88 + HG LEU 95 OK 23 61 70 53 5.5-11.5 8974/8972=20...(9) HB2 TYR 27 + HG LEU 66 OK 22 51 45 97 5.9-12.5 ~8403=89, ~9907=25...(9) HB3 ASP 30 - HG LEU 72 poor 10 51 20 - 6.0-17.1 HE3 LYS 34 - HG LEU 66 far 7 49 15 - 5.2-15.5 HA ALA 105 - HG LEU 95 poor 5 50 50 22 5.3-11.1 9069/2.1=7, 3413/8972=5...(6) HB3 ASP 30 - HG LEU 39 far 5 93 5 - 7.2-13.4 HB3 ASP 30 - HG LEU 95 far 3 59 5 - 7.6-16.3 HB2 TYR 27 - HG LEU 95 far 2 39 5 - 8.2-17.1 HE3 LYS 34 - HG LEU 95 far 2 37 5 - 6.1-20.3 HE3 LYS 34 - HG LEU 72 far 2 32 5 - 7.8-20.4 HB3 TRP 88 - HG LEU 72 far 0 53 0 - 8.4-10.8 HA2 GLY 78 - HG LEU 72 far 0 58 0 - 9.0-12.6 HD2 ARG 109 - HG LEU 95 far 0 36 0 - 9.6-16.1 HA ALA 105 - HG LEU 72 far 0 43 0 - 9.9-12.2 HA TYR 119 - HG LEU 66 far 0 64 0 - 9.9-13.7 Violated in 3 structures by 0.05 A. Peak 10976 from aliabs.peaks (1.55, 0.03, 26.33 ppm; 6.37 A): 1 out of 4 assignments used, quality = 0.45: HB2 LEU 29 + QD1 LEU 39 OK 45 93 55 87 4.1-9.2 3.1/11472=67...(8) HG3 ARG 55 - QD1 LEU 39 lone 4 98 55 8 5.2-12.5 3.0/854=3, 3.0/854=3 HG2 ARG 55 - QD1 LEU 39 lone 4 97 50 8 6.2-12.0 3.0/854=3, 3.0/854=3 HG3 PRO 57 - QD1 LEU 39 lone 1 60 40 5 6.0-10.1 ~9823=3 Violated in 17 structures by 1.35 A. Peak 10977 from aliabs.peaks (1.42, 0.03, 26.33 ppm; 5.59 A): 3 out of 5 assignments used, quality = 0.99: HB2 ARG 35 + QD1 LEU 39 OK 93 93 100 100 2.4-5.3 3.0/8100=70...(53) HG2 LYS 36 + QD1 LEU 39 OK 73 89 85 97 4.8-7.4 3.8/8104=79...(14) HG LEU 116 + QD1 LEU 39 OK 40 90 45 99 5.6-9.0 2.1/8111=41...(27) HG2 LYS 24 - QD1 LEU 39 far 7 71 10 - 4.5-11.0 HD2 LYS 114 - QD1 LEU 39 far 0 100 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 10978 from aliabs.peaks (1.54, 0.70, 22.14 ppm; 4.20 A): 4 out of 17 assignments used, quality = 0.98: HG3 LYS 76 + QD2 LEU 87 OK 68 72 95 100 1.7-6.0 8660/2.1=44, 3.0/8665=35...(45) HD2 LYS 76 + QD2 LEU 87 OK 67 71 95 100 3.2-5.8 8662/2.1=48, 1.8/8665=44...(32) HG3 LYS 85 + QD2 LEU 87 OK 65 69 95 100 2.5-5.8 6962/8906=44...(74) HD2 LYS 85 + QD2 LEU 87 OK 35 38 90 100 3.3-6.0 5.2/8904=27...(54) HB2 LEU 29 - QD2 LEU 39 far 10 100 10 - 4.5-10.0 HG3 ARG 55 - QD2 LEU 39 far 4 85 5 - 5.5-12.5 HB2 LYS 123 - QD2 LEU 39 far 4 73 5 - 5.5-9.6 QB ALA 135 - QD2 LEU 87 far 0 73 0 - 5.9-10.0 HG3 PRO 57 - QD2 LEU 39 far 0 85 0 - 6.2-10.3 HG2 ARG 109 - QD2 LEU 87 far 0 46 0 - 6.5-12.6 HG2 LYS 93 - QD2 LEU 87 far 0 73 0 - 6.8-11.6 HG2 ARG 55 - QD2 LEU 39 far 0 81 0 - 7.0-13.1 HG2 ARG 145 - QD2 LEU 87 far 0 38 0 - 7.0-22.7 HB3 LEU 79 - QD2 LEU 87 far 0 67 0 - 7.6-10.8 HG3 ARG 145 - QD2 LEU 87 far 0 38 0 - 7.9-24.0 HB2 GLU 122 - QD2 LEU 39 far 0 98 0 - 9.3-13.9 HB3 LEU 79 - QD2 LEU 39 far 0 97 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 10979 from aliabs.peaks (1.30, 0.41, 25.33 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HG LEU 79 + QD2 LEU 132 OK 99 100 100 100 1.6-3.4 2.1/8738=85, 2.1/9595=40...(32) HG12 ILE 83 + QD2 LEU 132 OK 69 87 80 99 3.4-5.8 ~10004=59, 2.1/10018=46...(19) Violated in 0 structures by 0.00 A. Peak 10980 from aliabs.peaks (4.21, 3.21, 34.70 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 97 97 100 100 1.8-3.8 971/3.0=93, 10486/3.3=71...(20) HA PHE 45 + HG3 MET 46 OK 97 97 100 100 4.9-7.2 3.1/8172=96, 3.6/9795=92...(17) Violated in 0 structures by 0.00 A. Peak 10981 from aliabs.peaks (4.09, 2.36, 28.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 53 + HB2 GLN 47 OK 96 97 100 99 5.5-7.2 9839/2.9=95, ~10438=36...(11) HA PRO 52 + HB2 GLN 47 OK 95 95 100 100 1.8-3.9 2.3/10678=99...(19) HD3 PRO 118 - HB2 GLN 47 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 10982 from aliabs.peaks (4.16, 2.95, 41.80 ppm; 4.26 A): 4 out of 14 assignments used, quality = 0.96: HB3 SER 44 + HE3 LYS 48 OK 62 99 85 73 2.5-6.7 11499=18, 11499/1.8=18...(12) HB3 SER 44 + HE2 LYS 48 OK 59 100 80 73 3.5-8.1 11499=19, 11499/1.8=17...(12) HB2 SER 44 + HE3 LYS 48 OK 58 99 80 73 2.8-6.5 11499=18, 1.8/9815=16...(12) HB2 SER 44 + HE2 LYS 48 OK 33 100 45 73 4.2-6.7 1.8/11499=17...(12) HA LYS 76 - HE2 LYS 85 far 10 100 10 - 4.5-9.2 HA LYS 76 - HE3 LYS 85 far 5 97 5 - 4.9-10.5 HA LEU 64 - HE3 LYS 93 far 3 68 5 - 4.5-13.9 HA LEU 64 - HE2 LYS 93 far 0 83 0 - 6.3-13.7 HA TRP 88 - HE3 LYS 85 far 0 58 0 - 7.3-11.4 HA TRP 88 - HE2 LYS 85 far 0 62 0 - 7.4-11.1 HA TRP 88 - HE3 LYS 93 far 0 50 0 - 7.5-12.1 HA TRP 88 - HE2 LYS 93 far 0 63 0 - 9.1-12.9 HA LYS 76 - HE3 LYS 93 far 0 89 0 - 9.5-17.4 HA LYS 76 - HE2 LYS 93 far 0 100 0 - 9.9-17.7 Violated in 1 structures by 0.03 A. Peak 10983 from aliabs.peaks (2.14, 3.08, 44.13 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 118 + HD3 ARG 49 OK 100 100 100 100 2.5-6.0 2.3/11511=69...(27) HB2 GLN 133 - HD3 ARG 49 far 5 100 5 - 5.8-12.1 HB3 GLN 133 - HD3 ARG 49 far 0 100 0 - 7.1-13.0 HB VAL 53 - HD3 ARG 49 far 0 92 0 - 9.8-13.3 Violated in 4 structures by 0.19 A. Peak 10984 from aliabs.peaks (1.93, 3.08, 44.13 ppm; 5.23 A): 1 out of 7 assignments used, quality = 0.90: HB2 PRO 118 + HD3 ARG 49 OK 90 100 90 100 3.5-8.1 2.3/10983=87...(32) HB3 GLU 122 - HD3 ARG 49 far 13 85 15 - 6.3-10.5 HB ILE 136 - HD3 ARG 49 far 5 100 5 - 6.3-16.1 HB3 LEU 132 - HD3 ARG 49 far 5 100 5 - 6.3-12.4 HB2 ARG 140 - HD3 ARG 49 far 0 99 0 - 7.7-20.0 HB3 PRO 52 - HD3 ARG 49 far 0 100 0 - 9.3-11.8 HG2 PRO 52 - HD3 ARG 49 far 0 100 0 - 9.6-11.8 Violated in 8 structures by 0.45 A. Peak 10985 from aliabs.peaks (2.15, 0.97, 18.95 ppm; 6.75 A): 2 out of 6 assignments used, quality = 0.98: HG3 PRO 118 + QG2 THR 51 OK 97 97 100 99 3.4-7.3 10983/8216=82...(10) HB VAL 53 + QG2 THR 51 OK 55 71 95 82 6.5-8.4 10689/10700=62, ~8209=32...(5) HG2 PRO 129 - QG2 THR 51 poor 16 81 20 - 7.2-11.9 HB2 GLN 133 - QG2 THR 51 lone 12 96 100 13 5.0-7.7 3928/8213=6, 3.0/8213=2 HB3 GLN 133 - QG2 THR 51 lone 8 97 85 9 6.4-8.9 3928/8213=4, 3.0/8213=2 HG2 GLN 111 - QG2 THR 51 far 0 65 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 10986 from aliabs.peaks (7.18, 1.80, 27.60 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HG2 PRO 57 OK 100 100 100 100 2.4-4.1 10421/2.3=98...(13) QD TYR 27 - HG2 PRO 57 far 5 100 5 - 8.2-15.4 Violated in 0 structures by 0.00 A. Peak 10987 from aliabs.peaks (0.91, 1.91, 35.50 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: QD1 LEU 97 + HB2 MET 59 OK 97 97 100 100 2.1-6.1 9129/4.2=93...(44) QD1 ILE 101 + HB2 MET 59 OK 96 96 100 100 1.7-6.8 10177/4.8=92...(47) HB2 LEU 64 + HB2 MET 59 OK 95 95 100 100 3.2-5.4 10988/1.8=75, ~8374=52...(32) QG2 ILE 101 + HB2 MET 59 OK 93 93 100 100 1.9-6.6 10140/3.0=51, ~9181=43...(43) QG1 VAL 63 + HB2 MET 59 OK 53 68 100 78 3.9-7.8 11451/3.9=48...(10) QG2 ILE 56 + HB2 MET 59 OK 47 90 100 52 4.9-7.4 8297/3.9=16...(11) QD2 LEU 29 - HB2 MET 59 poor 17 87 20 - 7.9-12.5 HB2 LEU 108 - HB2 MET 59 poor 17 76 30 73 5.6-11.4 ~9265=19, ~10414=19...(11) Violated in 0 structures by 0.00 A. Peak 10988 from aliabs.peaks (1.76, 0.92, 42.22 ppm; 4.59 A): 1 out of 8 assignments used, quality = 0.77: HB3 MET 59 + HB2 LEU 64 OK 77 81 100 96 2.4-5.6 11011/3.1=25...(28) HG LEU 95 - HB2 LEU 64 poor 20 100 20 - 4.8-9.6 HG LEU 66 - HB2 LEU 64 poor 17 100 25 69 5.2-8.2 ~9857=32, ~9891=21...(7) HB ILE 58 - HB2 LEU 64 far 11 71 15 - 5.7-8.7 HB2 PRO 12 - HB2 LEU 64 far 0 100 0 - 6.8-16.2 HB3 ARG 55 - HB2 LEU 64 far 0 68 0 - 8.2-11.5 HG LEU 72 - HB2 LEU 64 far 0 65 0 - 8.6-14.4 HB3 ARG 35 - HB2 LEU 64 far 0 97 0 - 9.3-15.2 Violated in 3 structures by 0.08 A. Peak 10989 from aliabs.peaks (6.96, 1.77, 26.52 ppm; 6.80 A): 5 out of 15 assignments used, quality = 1.00: QD PHE 38 + HG LEU 39 OK 90 90 100 100 2.9-5.0 ~8129=97, 5.0/6266=92...(24) QD PHE 38 + HG LEU 66 OK 68 71 95 100 4.3-9.3 9867/6650=88, ~10791=65...(19) QE PHE 43 + HG LEU 39 OK 65 65 100 100 4.2-6.4 ~8130=67, ~8130=65...(15) QE PHE 43 + HG LEU 66 OK 49 49 100 100 2.4-7.0 ~8395=80, 8394/2.1=50...(17) QD TYR 112 + HG LEU 66 OK 41 42 100 96 4.6-7.8 ~9909=79, 9402/11089=69...(6) QD PHE 23 - HG LEU 66 poor 15 73 20 - 6.4-15.6 QD PHE 23 - HG LEU 95 far 9 57 15 - 7.1-15.4 QD TYR 112 - HG LEU 95 poor 7 32 65 31 4.4-10.4 ~11008=10, ~10244=6...(7) QD PHE 23 - HG LEU 39 poor 6 92 25 26 3.9-14.1 8126/2.1=13, 10555/614=7...(4) QD TYR 112 - HG LEU 72 far 3 28 10 - 7.6-10.0 QD PHE 23 - HG LEU 72 far 0 50 0 - 8.4-18.8 QD TYR 112 - HG LEU 39 far 0 57 0 - 8.5-11.3 QD PHE 38 - HG LEU 95 far 0 56 0 - 8.9-14.3 QD PHE 38 - HG LEU 72 far 0 49 0 - 9.4-14.5 QE PHE 43 - HG LEU 95 far 0 37 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 10990 from aliabs.peaks (0.97, 0.60, 21.23 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.35: QG2 VAL 63 + QD1 LEU 66 OK 35 89 65 60 3.5-6.9 8353/9857=23, 8351=14...(13) QD1 LEU 29 - QD1 LEU 66 far 10 99 10 - 3.9-8.1 HB2 LEU 39 - QD1 LEU 66 far 5 98 5 - 4.3-8.2 HG3 ARG 35 - QD1 LEU 66 far 0 99 0 - 5.2-11.0 QG2 ILE 91 - QD1 LEU 66 far 0 68 0 - 5.6-7.2 QG2 THR 51 - QD1 LEU 66 far 0 100 0 - 6.9-9.4 Violated in 20 structures by 1.45 A. Peak 10991 from aliabs.peaks (6.96, 0.69, 24.82 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.97: QD PHE 38 + QD2 LEU 66 OK 92 92 100 100 3.1-6.7 2.2/10791=82...(23) QE PHE 43 + QD2 LEU 66 OK 68 68 100 100 1.8-5.6 2.2/8395=87...(23) QD PHE 23 - QD2 LEU 66 poor 17 90 25 77 5.0-13.7 10430/9901=54...(7) Violated in 0 structures by 0.00 A. Peak 10992 from aliabs.peaks (0.96, 2.54, 31.81 ppm; 5.23 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 29 + HG3 MET 68 OK 88 89 100 99 1.8-5.5 9915/1.8=46, 8061/3.7=38...(21) QG2 ILE 91 + HG3 MET 68 OK 71 90 90 87 4.0-7.0 11577/1996=36...(11) HG3 ARG 35 - HG3 MET 68 far 10 100 10 - 5.7-12.3 QG1 VAL 63 - HG3 MET 68 far 3 57 5 - 6.4-11.1 QG2 VAL 63 - HG3 MET 68 far 0 99 0 - 6.9-12.4 HB2 LEU 39 - HG3 MET 68 far 0 85 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 10993 from aliabs.peaks (3.91, 1.18, 23.77 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.92: HA TYR 112 + QD1 LEU 69 OK 92 92 100 100 2.7-5.8 3.7/8457=67...(22) HA TYR 112 - QD1 LEU 26 far 2 48 5 - 5.3-9.3 HD3 PRO 98 - QD1 LEU 69 far 0 89 0 - 6.2-10.8 HD3 PRO 98 - QD1 LEU 26 far 0 45 0 - 8.7-13.6 HA MET 46 - QD1 LEU 69 far 0 100 0 - 9.6-13.4 Violated in 6 structures by 0.28 A. Peak 10995 from aliabs.peaks (3.70, 1.18, 42.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.95: HA ILE 91 + HB2 LEU 72 OK 92 92 100 100 1.7-4.4 3.2/8536=98, 4.2/8537=94...(40) HB THR 74 + HB2 LEU 72 OK 32 89 40 91 7.0-8.8 4.7/8625=41, ~6275=27...(12) HA ILE 83 - HB2 LEU 72 far 0 76 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 10997 from aliabs.peaks (3.99, 1.81, 42.88 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 75 + HB3 LEU 72 OK 96 96 100 100 6.9-8.2 ~2216=80, ~6787=80...(33) HA LEU 69 + HB3 LEU 72 OK 92 92 100 100 3.2-6.1 6753/4.4=81...(36) Violated in 0 structures by 0.00 A. Peak 10998 from aliabs.peaks (3.69, 1.81, 42.88 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.91: HA ILE 91 + HB3 LEU 72 OK 76 76 100 100 1.4-4.1 4.2/8534=93, ~8536=83...(40) HA THR 92 + HB3 LEU 72 OK 48 71 100 67 5.8-7.7 ~9012=23, 4.9/8963=17...(9) HB THR 74 + HB3 LEU 72 OK 27 71 45 84 7.1-9.0 ~6275=27, ~2141=24...(11) Violated in 0 structures by 0.00 A. Peak 10999 from aliabs.peaks (0.23, 0.80, 22.30 ppm; 4.09 A): 3 out of 5 assignments used, quality = 0.95: QG2 VAL 71 + QG2 THR 74 OK 78 95 85 97 3.2-5.8 8602/4.0=41, 8507/3.0=32...(23) QG2 VAL 71 + QD2 LEU 72 OK 68 85 80 100 3.7-6.4 2097/2141=59, ~10171=50...(33) QG2 VAL 71 + QD2 LEU 126 OK 30 79 75 51 3.4-6.8 8602/2196=17...(12) QG2 VAL 71 - QD2 LEU 95 poor 12 58 20 - 4.9-7.6 QG2 VAL 71 - QD1 LEU 79 far 0 78 0 - 6.5-8.4 Violated in 1 structures by 0.01 A. Peak 11000 from aliabs.peaks (0.22, 0.77, 26.47 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.72: QG2 VAL 71 + QD1 LEU 72 OK 72 76 95 100 3.4-6.6 2.1/10171=94...(33) QG2 VAL 71 - QD1 LEU 108 far 0 72 0 - 8.7-10.5 Violated in 7 structures by 0.38 A. Peak 11001 from aliabs.peaks (4.62, 2.27, 36.46 ppm; 6.80 A): 8 out of 10 assignments used, quality = 1.00: HA PRO 129 + HG2 GLU 131 OK 78 79 100 98 5.1-8.0 10289/4435=73...(7) HA ASN 139 + HG3 GLU 142 OK 60 60 100 100 3.8-6.7 10379/4836=95...(5) HA LEU 87 + HG2 GLU 90 OK 59 60 100 100 2.7-5.3 ~10973=68, 11690/4.6=63...(17) HA ARG 124 + HG2 GLU 120 OK 57 67 100 85 3.9-8.1 10259/9494=49, ~4854=21...(11) HA ARG 124 + HG3 GLU 120 OK 40 51 95 81 5.4-8.7 10259/9494=44...(11) HA LEU 87 + HG3 GLU 90 OK 34 34 100 99 3.2-5.1 11690/4.6=63...(18) HA PRO 129 + HG2 GLU 120 OK 33 63 95 55 3.7-10.1 ~4023=16, ~4037=11...(9) HA PRO 129 + HG3 GLU 120 OK 22 49 85 51 3.6-9.6 ~4023=16, ~4030=10...(8) HA ARG 124 - HG3 GLU 75 far 0 71 0 - 8.5-13.0 HA LEU 87 - HG3 GLU 75 far 0 59 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 11002 from aliabs.peaks (3.40, 4.28, 43.05 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.95: HA THR 74 + HA3 GLY 78 OK 95 95 100 100 1.6-4.1 8692/3.0=97, 8607/1.8=89...(14) HB3 TYR 112 - HA3 GLY 78 far 0 96 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 11003 from aliabs.peaks (0.55, 1.31, 26.38 ppm; 3.82 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 42 - HG LEU 79 far 0 100 0 - 8.0-9.9 Violated in 20 structures by 5.26 A. Peak 11004 from aliabs.peaks (1.40, 0.64, 26.93 ppm; 4.23 A): 3 out of 8 assignments used, quality = 0.83: HG LEU 132 + QD2 LEU 79 OK 65 65 100 100 2.8-4.9 2.1/8738=90, ~10420=29...(27) HB VAL 82 + QD2 LEU 79 OK 33 95 35 99 4.4-6.3 ~9941=51, 2364/3.8=50...(20) HG LEU 116 + QD2 LEU 79 OK 27 100 45 59 4.3-6.7 3885/10300=18, ~10227=16...(8) HB2 ARG 109 - QD2 LEU 79 far 5 92 5 - 5.6-8.4 HD2 LYS 114 - QD2 LEU 79 far 4 83 5 - 5.3-10.0 HB2 LEU 69 - QD2 LEU 79 far 4 81 5 - 5.6-9.0 HG2 ARG 49 - QD2 LEU 79 far 0 99 0 - 8.3-11.8 HB3 LEU 39 - QD2 LEU 79 far 0 63 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 11005 from aliabs.peaks (1.39, 0.80, 22.65 ppm; 3.17 A): 4 out of 32 assignments used, quality = 0.99: HB VAL 82 + QD1 LEU 79 OK 87 100 95 91 2.7-4.7 2.1/9941=47, 2364/4.0=27...(24) HB2 LEU 69 + QD2 LEU 95 OK 78 97 85 95 1.7-5.8 4.0/9930=32, ~9072=24...(26) HG LEU 132 + QD1 LEU 79 OK 49 96 55 94 3.4-5.8 ~8738=31, ~8738=31...(22) HB2 LEU 69 + QD2 LEU 72 OK 24 73 40 80 3.7-7.3 3.0/8468=14...(32) HB2 ARG 109 - QD1 LEU 79 poor 19 100 25 74 4.0-6.7 3.0/9271=20, ~8728=16...(16) HG3 LYS 93 - QD2 LEU 72 poor 7 46 45 32 2.9-8.4 10173/2.1=12...(7) HD3 LYS 76 - QD2 LEU 72 far 6 38 15 - 4.1-8.4 HG3 LYS 93 - QD2 LEU 95 far 3 67 5 - 4.6-8.0 HD3 LYS 76 - QG2 THR 74 far 2 46 5 - 4.6-8.4 HD3 LYS 76 - QD1 LEU 79 far 0 60 0 - 4.9-10.0 HG LEU 116 - QD1 LEU 79 far 0 93 0 - 5.5-8.3 HB2 LEU 69 - QD1 LEU 79 far 0 99 0 - 5.6-9.7 HB VAL 82 - QG2 THR 74 far 0 87 0 - 6.0-8.3 HD3 LYS 76 - QD2 LEU 95 far 0 56 0 - 6.0-12.7 HB VAL 82 - QD2 LEU 95 far 0 98 0 - 6.2-11.6 HG LEU 116 - QD2 LEU 95 far 0 89 0 - 6.9-10.4 HB2 LEU 69 - QG2 THR 74 far 0 85 0 - 6.9-10.9 HB2 ARG 35 - QD2 LEU 95 far 0 86 0 - 7.0-12.0 HB VAL 82 - QD2 LEU 72 far 0 75 0 - 7.2-8.9 HG LEU 116 - QD2 LEU 72 far 0 65 0 - 7.5-11.6 HB2 ARG 35 - QD2 LEU 72 far 0 62 0 - 7.6-13.7 HG LEU 116 - QG2 THR 74 far 0 77 0 - 7.6-12.7 HG LEU 132 - QG2 THR 74 far 0 80 0 - 7.7-11.4 HB3 LEU 39 - QD2 LEU 95 far 0 91 0 - 7.7-12.4 HB2 ARG 109 - QD2 LEU 95 far 0 98 0 - 7.9-13.2 HB2 ARG 35 - QG2 THR 74 far 0 74 0 - 8.4-16.5 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 8.5-10.6 HB3 LEU 39 - QD2 LEU 72 far 0 66 0 - 9.0-14.7 HB2 ARG 109 - QG2 THR 74 far 0 87 0 - 9.4-13.7 HB3 ARG 49 - QD1 LEU 79 far 0 71 0 - 9.4-11.9 HB2 ARG 109 - QD2 LEU 72 far 0 75 0 - 9.5-12.7 HB3 LEU 39 - QG2 THR 74 far 0 78 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 11006 from aliabs.peaks (1.32, 0.85, 22.49 ppm; 3.25 A): 1 out of 8 assignments used, quality = 0.82: QB ALA 60 + QD2 LEU 97 OK 82 93 95 93 3.4-4.8 11585/2.1=41...(23) HG3 LYS 24 - QD1 LEU 64 far 3 51 5 - 3.2-13.7 HG3 LYS 24 - QD2 LEU 97 far 0 85 0 - 4.8-16.0 QB ALA 60 - QD1 LEU 64 far 0 58 0 - 5.2-8.2 HG12 ILE 83 - QD1 LEU 64 far 0 67 0 - 7.9-11.8 HG LEU 79 - QD1 LEU 64 far 0 56 0 - 8.8-12.5 HG LEU 87 - QD1 LEU 64 far 0 60 0 - 9.4-13.4 HG LEU 87 - QD2 LEU 97 far 0 95 0 - 9.7-12.3 Violated in 20 structures by 0.55 A. Peak 11007 from aliabs.peaks (6.79, 0.64, 26.93 ppm; 6.15 A): 1 out of 2 assignments used, quality = 0.76: QE TYR 112 + QD2 LEU 79 OK 76 76 100 100 1.5-5.2 2.2/8717=100, ~8719=91...(22) H LYS 76 - QD2 LEU 79 far 7 65 10 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 11008 from aliabs.peaks (6.77, 0.80, 22.65 ppm; 6.16 A): 4 out of 4 assignments used, quality = 1.00: QE TYR 112 + QD1 LEU 79 OK 100 100 100 100 1.7-3.7 2.2/8719=100, ~8717=93...(20) QE TYR 112 + QG2 THR 74 OK 70 87 90 89 2.9-8.1 6784/4.0=32, 8560/3.2=29...(18) QE TYR 112 + QD2 LEU 72 OK 35 75 70 67 3.0-8.8 8547/2148=19...(9) QE TYR 112 + QD2 LEU 95 OK 34 98 70 50 4.0-9.2 8489/10943=17...(11) Violated in 0 structures by 0.00 A. Peak 11009 from aliabs.peaks (1.26, 0.44, 24.59 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.78: HB3 LEU 87 + QG2 VAL 82 OK 78 78 100 100 2.2-5.0 8808/2.1=72, 3.2/8882=62...(35) HB2 LEU 132 - QG2 VAL 82 far 0 99 0 - 6.9-10.1 HB3 LEU 97 - QG2 VAL 82 far 0 99 0 - 7.8-12.9 QG2 THR 99 - QG2 VAL 82 far 0 97 0 - 8.5-12.6 HG12 ILE 58 - HG2 LYS 114 far 0 75 0 - 9.9-16.4 Violated in 14 structures by 0.53 A. Peak 11010 from aliabs.peaks (1.74, 0.44, 24.59 ppm; 3.71 A): 2 out of 12 assignments used, quality = 1.00: HB2 GLU 81 + QG2 VAL 82 OK 100 100 100 100 3.2-4.8 4.6/6896=43, 4.0/8776=38...(31) HB3 GLU 81 + QG2 VAL 82 OK 80 95 85 100 2.9-5.3 4.6/6896=43, 4.0/8776=38...(30) HG LEU 95 - QG2 VAL 82 far 4 85 5 - 5.1-9.7 HB2 LYS 85 - QG2 VAL 82 far 0 81 0 - 5.3-6.6 HG3 ARG 140 - HG2 LYS 114 far 0 91 0 - 5.6-12.3 HB3 ARG 144 - HG2 LYS 114 far 0 85 0 - 5.8-18.2 HB3 ARG 109 - QG2 VAL 82 far 0 87 0 - 6.3-9.8 HG3 ARG 89 - QG2 VAL 82 far 0 92 0 - 7.5-9.5 HG LEU 66 - HG2 LYS 114 far 0 67 0 - 7.7-11.7 HB3 ARG 109 - HG2 LYS 114 far 0 73 0 - 8.0-11.6 HB2 ARG 49 - HG2 LYS 114 far 0 91 0 - 8.0-12.7 HG LEU 66 - QG2 VAL 82 far 0 81 0 - 9.2-13.2 Violated in 8 structures by 0.07 A. Peak 11011 from aliabs.peaks (2.15, 1.57, 28.74 ppm; 4.79 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 81 + HD2 LYS 85 OK 99 99 100 100 1.7-4.6 10043/3.0=57...(38) HG2 GLU 81 + HD3 LYS 85 OK 93 93 100 100 2.4-5.6 10043/3.0=57...(39) HB VAL 73 - HD3 LYS 85 far 0 63 0 - 7.6-11.6 HB VAL 73 - HD2 LYS 85 far 0 71 0 - 7.7-10.6 HB2 GLU 75 - HD3 LYS 85 far 0 83 0 - 8.9-13.7 HB2 GLU 75 - HD2 LYS 85 far 0 90 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 11012 from aliabs.peaks (2.29, 1.57, 28.74 ppm; 5.61 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLU 81 + HD2 LYS 85 OK 100 100 100 100 1.8-4.4 ~10042=64, ~10043=60...(42) HG3 GLU 81 + HD3 LYS 85 OK 95 95 100 100 2.0-5.6 ~10042=64, ~10043=60...(42) HG2 GLU 90 - HD3 LYS 85 far 8 84 10 - 4.9-11.0 HG2 GLU 90 - HD2 LYS 85 far 5 92 5 - 6.5-11.4 HG3 GLU 75 - HD3 LYS 85 far 0 96 0 - 8.4-13.0 HG3 GLU 75 - HD2 LYS 85 far 0 100 0 - 8.7-12.2 HG2 GLU 131 - HD2 LYS 85 far 0 93 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 11013 from aliabs.peaks (7.18, 3.31, 29.06 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11014 from aliabs.peaks (7.18, 3.07, 29.06 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11015 from aliabs.peaks (0.88, 1.65, 27.04 ppm; 4.50 A): 2 out of 8 assignments used, quality = 0.98: QG2 ILE 136 + HG2 ARG 140 OK 97 97 100 100 1.8-2.6 11575/1.8=84...(46) QG2 ILE 83 + HG2 ARG 140 OK 37 85 65 68 4.1-8.9 10658/4596=24, 10659=12...(13) QD1 LEU 97 - HG2 ARG 89 far 11 74 15 - 5.3-9.4 QD1 ILE 101 - HG2 ARG 89 far 8 75 10 - 5.4-11.8 QG2 ILE 101 - HG2 ARG 89 far 0 77 0 - 7.1-12.1 QD1 LEU 64 - HG2 ARG 89 far 0 67 0 - 8.2-13.3 QG2 VAL 80 - HG2 ARG 140 far 0 78 0 - 9.0-10.6 QG2 ILE 83 - HG2 ARG 89 far 0 62 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 11016 from aliabs.peaks (0.88, 1.74, 27.04 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.97: QG2 ILE 136 + HG3 ARG 140 OK 97 97 100 100 1.6-2.0 11574/1.8=57...(48) QD1 LEU 97 - HG3 ARG 89 poor 16 62 25 - 4.0-8.7 QG2 ILE 83 - HG3 ARG 140 poor 14 85 30 54 4.5-8.2 11015/1.8=17...(12) QD1 ILE 101 - HG3 ARG 89 poor 13 63 20 - 4.0-10.9 QG2 ILE 101 - HG3 ARG 89 far 0 65 0 - 5.9-10.6 QD1 LEU 64 - HG3 ARG 89 far 0 56 0 - 7.4-12.3 QG2 VAL 80 - HG3 ARG 140 far 0 78 0 - 8.8-10.5 QG2 ILE 101 - HG3 ARG 140 far 0 99 0 - 9.6-18.1 QG2 ILE 83 - HG3 ARG 89 far 0 51 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 11017 from aliabs.peaks (0.65, 3.73, 57.74 ppm; 5.28 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 64 + HA LEU 108 OK 99 99 100 100 1.9-4.2 2.1/11018=57, 8369=55...(32) QD1 ILE 56 + HA LEU 108 OK 31 100 50 63 5.6-8.5 10223=27, 11024/3474=9...(12) QD2 LEU 79 - HA LEU 108 poor 18 98 25 75 6.2-9.5 8728/4.9=50, 8737/3.0=14...(11) HB3 LEU 116 - HA LEU 108 far 0 65 0 - 7.2-10.9 QD1 LEU 126 - HA LEU 108 far 0 100 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 11018 from aliabs.peaks (0.85, 3.73, 57.74 ppm; 4.99 A): 3 out of 4 assignments used, quality = 0.94: QD1 LEU 64 + HA LEU 108 OK 90 92 100 98 1.8-6.2 2.1/8369=51, 3.2/3468=29...(29) QD2 LEU 97 + HA LEU 108 OK 22 100 40 54 4.2-10.2 10107/10403=16...(15) QD1 LEU 95 + HA LEU 108 OK 20 76 90 30 3.2-7.5 10116/10224=11...(7) QG2 ILE 83 - HA LEU 108 far 0 96 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 11019 from aliabs.peaks (1.31, 3.33, 43.50 ppm; 5.76 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 83 + HD3 ARG 109 OK 99 99 100 100 1.9-5.3 2.1/9274=100...(23) HG LEU 79 + HD3 ARG 109 OK 38 99 50 76 5.8-9.3 2542/10030=42...(7) QB ALA 104 - HD3 ARG 109 far 0 80 0 - 8.1-10.9 HG2 LYS 85 - HD3 ARG 109 far 0 85 0 - 8.6-11.9 HG LEU 87 - HD3 ARG 109 far 0 100 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 11021 from aliabs.peaks (7.04, 1.04, 21.00 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11022 from aliabs.peaks (0.63, 1.99, 27.32 ppm; 6.80 A): 4 out of 6 assignments used, quality = 0.98: QD1 ILE 56 + HB2 GLN 111 OK 80 85 100 94 5.0-7.9 3.1/11023=39...(17) QD2 LEU 64 + HB2 GLN 111 OK 73 73 100 100 1.9-3.6 11483/3.0=64...(26) QD1 LEU 66 + HB2 GLN 111 OK 49 63 100 78 3.0-6.0 9247/9251=40...(7) QD2 LEU 79 + HB2 GLN 111 OK 32 99 55 58 6.7-9.8 9317/7388=36...(6) QD1 LEU 132 - HB2 GLN 111 far 6 63 10 - 8.0-9.8 QD1 LEU 126 - HB2 GLN 111 far 0 87 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 11023 from aliabs.peaks (0.89, 1.99, 27.32 ppm; 4.35 A): 2 out of 9 assignments used, quality = 0.89: QD1 LEU 64 + HB2 GLN 111 OK 78 83 95 99 2.6-5.9 ~8373=44, ~8373=42...(22) QG2 ILE 56 + HB2 GLN 111 OK 51 100 70 73 4.2-6.6 9677/3.0=17...(17) QD1 LEU 97 - HB2 GLN 111 far 10 99 10 - 5.7-10.9 QD1 ILE 101 - HB2 GLN 111 far 0 99 0 - 6.0-9.4 QG2 ILE 101 - HB2 GLN 111 far 0 100 0 - 6.6-10.7 QG2 ILE 136 - HB2 GLN 111 far 0 99 0 - 7.3-9.0 QG2 ILE 136 - HG3 PRO 52 far 0 97 0 - 8.4-14.4 QG2 ILE 83 - HB2 GLN 111 far 0 76 0 - 8.9-11.0 HB3 LEU 42 - HB2 GLN 111 far 0 85 0 - 9.7-14.7 Violated in 5 structures by 0.16 A. Peak 11024 from aliabs.peaks (0.64, 1.90, 27.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 64 + HB3 GLN 111 OK 89 89 100 100 1.7-3.6 8373/3.0=83, 8372/3.0=83...(26) QD1 ILE 56 + HB3 GLN 111 OK 87 96 100 91 4.0-6.7 3.1/11025=34, ~11023=34...(17) QD2 LEU 79 - HB3 GLN 111 poor 19 100 40 47 6.8-10.0 9299/4.6=16...(9) Violated in 0 structures by 0.00 A. Peak 11025 from aliabs.peaks (0.88, 1.90, 27.32 ppm; 6.80 A): 2 out of 8 assignments used, quality = 1.00: QG2 ILE 56 + HB3 GLN 111 OK 95 99 100 96 3.5-5.6 11023/1.8=39...(19) QD1 LEU 64 + HB3 GLN 111 OK 90 90 100 100 2.6-6.1 ~8373=91, ~8373=88...(26) QG2 ILE 101 - HB3 GLN 111 poor 20 99 20 - 7.5-11.3 QD1 LEU 97 - HB3 GLN 111 poor 12 97 55 23 5.6-11.9 9245/11043=8...(5) QG2 ILE 136 - HB3 GLN 111 far 10 97 10 - 7.9-9.8 QD1 ILE 101 - HB3 GLN 111 lone 9 97 45 19 6.5-10.5 9245/11043=13...(3) HB3 LEU 42 - HB3 GLN 111 far 0 92 0 - 8.9-13.7 QG2 ILE 83 - HB3 GLN 111 far 0 85 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 11028 from aliabs.peaks (7.48, 0.44, 24.59 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.93: HD1 TRP 88 + QG2 VAL 82 OK 93 100 95 98 5.3-7.2 ~8925=69, ~8830=63...(10) H TYR 70 - QG2 VAL 82 far 7 73 10 - 7.0-7.9 H TYR 70 - HG2 LYS 114 far 0 61 0 - 9.3-14.5 Violated in 19 structures by 0.47 A. Peak 11029 from aliabs.peaks (0.54, 1.40, 26.69 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 42 + HG LEU 116 OK 98 98 100 100 2.8-5.3 9391/2.1=94, ~9392=68...(29) QD1 LEU 42 + HG2 ARG 49 OK 25 92 55 49 5.2-7.6 8150/3.0=20, 8145=19...(6) QD1 ILE 58 - HG LEU 116 far 0 100 0 - 9.6-12.5 Violated in 6 structures by 0.06 A. Peak 11030 from aliabs.peaks (0.31, 1.40, 26.69 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: HG2 LYS 123 - HG LEU 116 far 0 63 0 - 7.3-12.5 HG2 LYS 123 - HG2 ARG 49 far 0 57 0 - 9.8-15.1 Violated in 20 structures by 4.51 A. Peak 11031 from aliabs.peaks (6.99, 1.93, 30.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: HZ PHE 45 + HB2 PRO 118 OK 83 87 95 100 2.0-8.7 ~10301=84, 10305/4.3=80...(21) QD PHE 38 - HB2 PRO 118 far 0 93 0 - 9.2-15.0 Violated in 3 structures by 0.21 A. Peak 11032 from aliabs.peaks (7.12, 2.11, 28.88 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 45 + HG2 PRO 118 OK 100 100 100 100 1.7-7.0 11550/1.8=89...(15) QD TYR 117 + HG2 PRO 118 OK 80 81 100 99 1.6-4.8 ~11703=85, 9426/2.3=52...(12) H MET 68 - HB3 GLN 25 lone 2 56 60 6 5.0-10.8 8441/269=3 Violated in 0 structures by 0.00 A. Peak 11033 from aliabs.peaks (0.54, 2.78, 38.09 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + HB3 TYR 119 OK 99 99 100 100 1.6-4.2 8149/1.8=99, 8160/2.7=99...(21) Violated in 0 structures by 0.00 A. Peak 11034 from aliabs.peaks (0.41, 1.95, 29.51 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.92: HG3 LYS 123 + HB3 GLU 122 OK 92 92 100 100 3.1-5.5 7533/7526=74...(46) QD2 LEU 132 - HB3 GLU 122 far 5 100 5 - 6.6-10.1 Violated in 1 structures by 0.01 A. Peak 11035 from aliabs.peaks (0.33, 1.95, 29.51 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HG2 LYS 123 + HB3 GLU 122 OK 95 95 100 100 4.3-6.7 1.8/11034=100...(46) QD2 LEU 42 + HB3 GLU 122 OK 50 76 95 69 4.5-8.8 10703/4072=27...(6) Violated in 0 structures by 0.00 A. Peak 11036 from aliabs.peaks (0.35, 1.53, 29.51 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HG2 LYS 123 + HB2 GLU 122 OK 95 95 100 100 4.4-6.8 1.8/11037=98...(44) QD2 LEU 42 + HB2 GLU 122 OK 66 100 90 74 5.2-8.9 10703/4064=26...(10) Violated in 0 structures by 0.00 A. Peak 11037 from aliabs.peaks (0.42, 1.53, 29.51 ppm; 5.85 A): 1 out of 2 assignments used, quality = 0.63: HG3 LYS 123 + HB2 GLU 122 OK 63 63 100 100 3.0-6.3 11034/1.8=80...(44) QD2 LEU 132 - HB2 GLU 122 poor 19 97 20 - 6.5-11.1 Violated in 1 structures by 0.02 A. Peak 11039 from aliabs.peaks (3.10, 4.08, 57.69 ppm; 6.80 A): 1 out of 7 assignments used, quality = 0.51: HD2 ARG 109 + HA LEU 132 OK 51 97 60 88 5.6-9.2 9669/9667=63...(6) HA2 GLY 78 - HA LEU 132 poor 19 76 25 - 7.3-9.8 HB3 ASN 96 - HA LEU 26 poor 14 47 30 - 5.7-14.2 HD3 ARG 145 - HA LEU 132 far 0 92 0 - 8.3-24.6 HA TYR 119 - HA LEU 132 far 0 100 0 - 8.8-12.9 HD2 ARG 145 - HA LEU 132 far 0 93 0 - 9.1-24.4 HD3 ARG 49 - HA LEU 132 far 0 73 0 - 9.3-15.2 Violated in 19 structures by 1.24 A. Peak 11040 from aliabs.peaks (4.36, 4.22, 58.61 ppm; 3.85 A): 1 out of 7 assignments used, quality = 0.66: HA ASN 96 + HA LYS 93 OK 66 85 80 98 3.0-6.4 9085=77, 3.0/10090=60...(12) HA TYR 70 - HA PHE 67 far 0 52 0 - 5.5-7.0 HA ASP 65 - HA PHE 67 far 0 55 0 - 6.5-7.5 HA ASP 65 - HA LYS 93 far 0 99 0 - 7.7-13.7 HA ASN 96 - HA PHE 67 far 0 42 0 - 8.1-15.7 HA PRO 12 - HA LYS 93 far 0 73 0 - 8.2-22.1 HA ILE 56 - HA PHE 67 far 0 49 0 - 9.0-13.1 Violated in 13 structures by 0.67 A. Peak 11042 from aliabs.peaks (3.90, 1.40, 30.17 ppm; 6.12 A): 0 out of 3 assignments used, quality = 0.00: HA TYR 112 - HB2 ARG 109 far 1 23 5 - 7.5-9.2 HA TYR 112 - HB VAL 82 far 0 48 0 - 8.4-10.9 HA TYR 112 - HB2 ARG 35 far 0 68 0 - 9.2-15.5 Violated in 20 structures by 1.66 A. Peak 11043 from aliabs.peaks (1.90, 1.22, 21.95 ppm; 4.33 A): 3 out of 12 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 99 100 100 99 2.8-4.3 3.0/9254=65...(20) HB2 MET 59 + QG2 THR 107 OK 64 95 85 79 3.7-7.9 3.0/9253=32, 3.0/9253=31...(12) HB ILE 101 + QG2 THR 107 OK 43 100 50 87 4.1-7.4 9168/11044=23...(17) HG3 PRO 12 - QG2 THR 107 poor 15 73 20 - 5.2-15.3 HB3 LEU 69 - QG2 THR 107 poor 14 99 25 54 4.3-9.2 9890/9247=25...(11) HB3 LYS 24 - QG2 THR 107 far 5 100 5 - 5.5-14.0 HB2 GLN 62 - QG2 THR 107 far 0 100 0 - 7.1-11.0 HB2 ARG 144 - QG2 THR 107 far 0 65 0 - 7.4-18.1 HB2 LYS 86 - QG2 THR 107 far 0 76 0 - 8.7-11.5 HB3 LYS 93 - QG2 THR 107 far 0 99 0 - 8.7-11.5 QE MET 68 - QG2 THR 107 far 0 90 0 - 8.8-12.2 HB3 ARG 89 - QG2 THR 107 far 0 100 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 11044 from aliabs.peaks (3.83, 1.22, 21.95 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 107 OK 89 90 100 99 2.1-4.4 3453/2.1=69...(18) HA THR 110 - QG2 THR 107 far 0 95 0 - 5.9-7.2 HA LEU 66 - QG2 THR 107 far 0 99 0 - 6.2-9.1 HB2 SER 100 - QG2 THR 107 far 0 100 0 - 8.4-12.6 HA MET 68 - QG2 THR 107 far 0 57 0 - 9.4-13.0 Violated in 3 structures by 0.02 A. Peak 11045 from aliabs.peaks (3.85, 1.48, 17.85 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 133 + QB ALA 134 OK 99 99 100 100 5.0-5.0 9614=94, 3.6/7723=83...(23) HB2 SER 127 - QB ALA 134 far 0 99 0 - 6.8-9.5 HD2 PRO 118 - QB ALA 134 far 0 100 0 - 6.9-11.3 Violated in 20 structures by 0.63 A. Peak 11046 from aliabs.peaks (3.85, 4.21, 54.28 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 133 + HA ALA 134 OK 100 100 100 100 4.8-4.8 4.9=100 HD2 PRO 118 - HA ALA 134 far 0 99 0 - 7.5-13.3 Violated in 0 structures by 0.00 A. Peak 11047 from aliabs.peaks (3.45, 3.85, 49.82 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 45 - HD2 PRO 118 far 10 100 10 - 4.1-11.7 HA LEU 42 - HD2 PRO 118 far 4 73 5 - 6.6-10.9 Violated in 19 structures by 2.09 A. Peak 11048 from aliabs.peaks (3.45, 4.09, 49.82 ppm; 5.53 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 45 - HD3 PRO 118 far 5 100 5 - 5.7-12.6 HA LEU 42 - HD3 PRO 118 far 0 78 0 - 7.1-11.0 Violated in 20 structures by 2.80 A. Peak 11049 from aliabs.peaks (3.84, 4.30, 66.72 ppm; 5.72 A): 1 out of 4 assignments used, quality = 0.92: HD2 PRO 118 + HA PRO 118 OK 92 92 100 100 3.6-4.1 3.6=100 HB2 SER 127 - HA PRO 118 poor 14 100 45 32 4.8-9.6 8747/8762=30, 3961/2.3=2 HA GLN 133 - HA PRO 118 far 10 100 10 - 4.9-9.7 HA THR 110 - HA PRO 118 far 0 76 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 11050 from aliabs.peaks (8.42, 4.09, 49.82 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.85: H TYR 117 + HD3 PRO 118 OK 85 85 100 100 2.6-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 11053 from aliabs.peaks (0.34, 4.16, 54.47 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LYS 76 OK 100 100 100 100 4.3-5.0 8991=100, 8663/2296=79...(17) Violated in 7 structures by 0.03 A. Peak 11054 from aliabs.peaks (0.43, 1.86, 31.66 ppm; 4.81 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 82 + HB3 LYS 76 OK 100 100 100 100 1.8-4.7 8821/2.9=81, 8655/1.8=79...(34) QG2 VAL 82 + HB3 LYS 85 OK 89 89 100 100 4.0-5.4 8876/11673=47, ~2580=46...(23) QG2 VAL 82 - HB2 LYS 93 far 0 50 0 - 8.5-10.7 QD2 LEU 132 - HB3 LYS 76 far 0 76 0 - 9.3-12.3 QD2 LEU 132 - HB2 LYS 48 far 0 58 0 - 9.7-13.4 QD2 LEU 132 - HB3 LYS 48 far 0 43 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 11055 from aliabs.peaks (0.43, 1.17, 24.61 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 82 + HG2 LYS 76 OK 99 99 100 100 1.9-4.1 10092/1.8=67...(41) QD2 LEU 132 - HG2 LYS 76 far 0 83 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 11056 from aliabs.peaks (0.33, 1.86, 31.66 ppm; 5.98 A): 3 out of 7 assignments used, quality = 0.99: QD1 ILE 91 + HB3 LYS 76 OK 95 95 100 100 2.3-4.0 8658/3.0=96, 8661/3.0=95...(23) QD1 ILE 91 + HB3 LYS 85 OK 76 82 100 92 5.4-7.2 10062/8891=45...(13) QD1 ILE 91 + HB2 LYS 93 OK 23 44 75 70 5.2-8.1 10075/2915=43...(5) QD2 LEU 42 - HB3 LYS 48 far 5 48 10 - 6.7-11.2 QD2 LEU 42 - HB2 LYS 36 far 2 34 5 - 7.2-11.1 QD2 LEU 42 - HB2 LYS 48 far 0 64 0 - 8.0-11.3 HG2 LYS 123 - HB2 LYS 36 far 0 45 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 11057 from aliabs.peaks (0.43, 1.36, 27.63 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 82 + HD3 LYS 76 OK 99 99 100 100 1.8-4.0 8664/1.8=74...(30) QD2 LEU 132 - HD3 LYS 76 far 0 83 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 11058 from aliabs.peaks (0.73, 2.76, 41.80 ppm; 3.30 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + HE3 LYS 76 OK 96 98 100 98 1.5-4.0 8894=28, 8662/3.0=27...(37) QD1 LEU 87 + HE2 LYS 76 OK 94 96 100 98 1.5-4.7 8894=28, 8662/3.0=27...(36) QD2 LEU 87 + HE3 LYS 76 OK 78 81 100 97 1.6-4.3 2.1/8894=24, 8665/3.0=22...(36) QD2 LEU 87 + HE2 LYS 76 OK 75 78 100 97 1.5-3.7 2.1/8894=25, 8665/3.0=22...(35) QD2 LEU 108 - HE3 LYS 76 far 0 73 0 - 5.7-8.6 QD2 LEU 108 - HE2 LYS 76 far 0 70 0 - 6.4-9.7 QD2 LEU 108 - HE2 LYS 114 far 0 73 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 11059 from aliabs.peaks (0.34, 2.76, 41.80 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 91 + HE3 LYS 76 OK 99 100 100 100 1.6-4.2 8666/3.0=56, 8663/3.0=52...(31) QD1 ILE 91 + HE2 LYS 76 OK 98 98 100 100 2.1-3.6 8666/3.0=56, 8663/3.0=52...(30) QD2 LEU 42 - HB2 ASP 41 poor 16 82 20 - 3.6-7.0 HG2 LYS 123 - HB2 ASP 41 far 9 89 10 - 3.8-10.0 QD2 LEU 42 - HE2 LYS 114 far 0 95 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 11060 from aliabs.peaks (0.87, 3.33, 43.50 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 83 + HD3 ARG 109 OK 100 100 100 100 1.8-4.4 2541/10030=77...(26) QG2 ILE 136 + HD3 ARG 109 OK 67 71 95 100 2.2-6.0 3.0/9668=71, ~9669=51...(25) QD1 LEU 64 - HD3 ARG 109 far 0 100 0 - 7.2-11.8 QD1 LEU 97 - HD3 ARG 109 far 0 68 0 - 8.8-13.4 QG2 ILE 101 - HD3 ARG 109 far 0 76 0 - 9.1-14.2 QD2 LEU 97 - HD3 ARG 109 far 0 87 0 - 9.5-14.6 QD1 ILE 101 - HD3 ARG 109 far 0 71 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 11061 from aliabs.peaks (-1.11, 3.71, 62.40 ppm; 6.77 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HA ILE 91 OK 100 100 100 100 4.9-5.7 11029/2951=100...(19) Violated in 0 structures by 0.00 A. Peak 11062 from aliabs.peaks (0.34, 3.20, 57.29 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 42 + HA LEU 39 OK 95 95 100 100 1.7-5.8 11436=100, 8122/862=99...(18) HG2 LYS 123 + HA LEU 39 OK 21 100 55 38 6.4-12.5 927/825=19, 952/8151=8...(5) Violated in 0 structures by 0.00 A. Peak 11063 from aliabs.peaks (0.91, 3.20, 57.29 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.69: QG2 ILE 56 + HA LEU 39 OK 53 83 85 75 6.6-10.0 11064/3.8=43, 11724=31...(6) QG1 VAL 53 + HA LEU 39 OK 34 65 90 58 5.2-10.6 2.1/8240=29, 11724=24...(5) QD2 LEU 29 - HA LEU 39 poor 19 93 20 - 6.2-11.9 QG1 VAL 63 - HA LEU 39 far 0 78 0 - 8.6-12.2 HB2 LEU 64 - HA LEU 39 far 0 98 0 - 10.0-13.6 Violated in 5 structures by 0.02 A. Peak 11064 from aliabs.peaks (0.90, 0.03, 26.33 ppm; 4.72 A): 3 out of 7 assignments used, quality = 0.94: QG2 ILE 56 + QD1 LEU 39 OK 77 92 95 89 3.5-6.6 10908/10574=29...(17) QD2 LEU 29 + QD1 LEU 39 OK 64 85 80 94 2.4-7.3 2.1/11472=37...(23) QG1 VAL 63 + QD1 LEU 39 OK 27 65 65 63 4.1-7.6 11455/10915=36...(10) HB2 LEU 64 - QD1 LEU 39 far 0 93 0 - 6.6-9.7 QD1 LEU 97 - QD1 LEU 39 far 0 97 0 - 6.9-12.9 HB2 LEU 108 - QD1 LEU 39 far 0 73 0 - 8.8-13.0 QG2 ILE 101 - QD1 LEU 39 far 0 95 0 - 9.8-14.8 Violated in 2 structures by 0.07 A. Peak 11065 from aliabs.peaks (0.69, -0.19, 40.39 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: HB3 LEU 116 + HB2 LEU 42 OK 96 96 100 100 3.4-8.1 ~9392=81, ~9391=81...(22) QD2 LEU 39 + HB2 LEU 42 OK 96 96 100 100 3.3-5.6 11439/3.2=93...(12) QD2 LEU 66 + HB2 LEU 42 OK 95 100 95 100 3.1-8.6 8405/3.1=100, ~9893=87...(12) Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.941 Average number of used assignments : 1.922 Average rank of reference assignment: 1.027 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.93 A Atom Residue Shift Peaks Used Expect HD2 ARG 35 2.913 26 7 38 QE TYR 70 6.704 37 15 55 HG1 THR 92 5.018 12 9 41 HE21 GLN 111 6.885 43 7 29 Peaks: selected : 15808 in cnoeabs.peaks : 7482 in nnoeabs.peaks : 2339 in aliabs.peaks : 5987 assigned : 15403 unassigned : 405 without assignment possibility : 118 with violation below 0.5 A : 16 with violation between 0.5 and 3.0 A : 160 with violation above 3.0 A : 111 in cnoeabs.peaks : 162 in nnoeabs.peaks : 67 in aliabs.peaks : 176 with diagonal assignment : 1775 Cross peaks: with off-diagonal assignment : 13628 with unique assignment : 6356 with short-range assignment |i-j|<=1: 9761 with medium-range assignment 1<|i-j|<5 : 2173 with long-range assignment |i-j|>=5: 1694 Comparison with reference assignment: Cross peaks with reference assignment : 8801 with identical reference assignment : 3971 with compatible reference assignment : 8518 with incompatible reference assignment : 4 with additional reference assignment : 6 with additional assignment : 5106